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 2at1_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 N N 2.096 120.808 118.700 0.019 0.000 2.404 2 N HA 0.772 5.512 4.740 -0.000 0.000 0.297 2 N C -1.623 173.948 175.510 0.101 0.000 1.163 2 N CA -1.593 51.491 53.050 0.057 0.000 0.864 2 N CB 1.754 40.274 38.487 0.056 0.000 1.247 2 N HN 0.180 nan 8.380 nan 0.000 0.510 3 P HA -0.067 nan 4.420 nan 0.000 0.219 3 P C 0.779 178.121 177.300 0.070 0.000 1.150 3 P CA 1.105 64.245 63.100 0.066 0.000 0.814 3 P CB 0.303 32.030 31.700 0.045 0.000 0.787 4 L N -2.175 119.095 121.223 0.080 0.000 2.592 4 L HA 0.127 4.467 4.340 -0.000 0.000 0.227 4 L C 1.201 178.114 176.870 0.072 0.000 1.127 4 L CA -0.559 54.319 54.840 0.063 0.000 0.884 4 L CB -0.848 41.250 42.059 0.065 0.000 1.065 4 L HN -0.074 nan 8.230 nan 0.000 0.457 5 Y N 3.015 123.316 120.300 0.002 0.000 2.865 5 Y HA -0.202 4.348 4.550 -0.000 0.000 0.338 5 Y C 0.913 176.799 175.900 -0.023 0.000 1.269 5 Y CA 0.292 58.390 58.100 -0.004 0.000 1.585 5 Y CB 0.280 38.739 38.460 -0.002 0.000 1.224 5 Y HN 0.247 nan 8.280 nan 0.000 0.554 6 Q N 1.396 120.840 119.800 -0.593 0.000 2.324 6 Q HA -0.255 4.085 4.340 -0.000 0.000 0.200 6 Q C -0.316 175.477 176.000 -0.345 0.000 0.645 6 Q CA 1.220 56.708 55.803 -0.525 0.000 1.377 6 Q CB -1.167 27.177 28.738 -0.657 0.000 1.486 6 Q HN 0.645 nan 8.270 nan 0.000 0.796 7 K N 1.352 121.622 120.400 -0.216 0.000 2.219 7 K HA 0.229 4.549 4.320 -0.000 0.000 0.258 7 K C 0.300 176.829 176.600 -0.119 0.000 1.008 7 K CA -0.145 56.040 56.287 -0.170 0.000 0.928 7 K CB 0.294 32.762 32.500 -0.055 0.000 0.983 7 K HN 0.112 nan 8.250 nan 0.000 0.484 8 H N 1.643 120.697 119.070 -0.027 0.000 2.527 8 H HA 0.227 4.783 4.556 -0.000 0.000 0.321 8 H C -0.042 175.289 175.328 0.006 0.000 1.087 8 H CA -0.404 55.633 56.048 -0.017 0.000 1.337 8 H CB 0.716 30.465 29.762 -0.023 0.000 1.440 8 H HN 0.184 nan 8.280 nan 0.000 0.490 9 I N 5.802 126.458 120.570 0.144 0.000 2.388 9 I HA 0.099 4.269 4.170 -0.000 0.000 0.281 9 I C 1.152 177.326 176.117 0.094 0.000 1.046 9 I CA 0.156 61.523 61.300 0.112 0.000 1.187 9 I CB 0.080 38.151 38.000 0.119 0.000 1.351 9 I HN 0.593 nan 8.210 nan 0.000 0.472 10 I N 2.120 122.736 120.570 0.076 0.000 3.366 10 I HA 0.096 4.266 4.170 -0.000 0.000 0.267 10 I C 0.907 177.062 176.117 0.063 0.000 1.149 10 I CA 0.546 61.876 61.300 0.050 0.000 1.436 10 I CB 0.572 38.579 38.000 0.011 0.000 1.379 10 I HN 0.451 nan 8.210 nan 0.000 0.460 11 S N -0.022 115.714 115.700 0.061 0.000 2.549 11 S HA 0.417 4.887 4.470 -0.000 0.000 0.280 11 S C 0.660 175.302 174.600 0.070 0.000 1.109 11 S CA -0.650 57.589 58.200 0.064 0.000 0.905 11 S CB 1.503 64.725 63.200 0.038 0.000 1.081 11 S HN 0.066 nan 8.310 nan 0.000 0.477 12 I N 3.458 124.076 120.570 0.080 0.000 2.394 12 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 12 I C 2.175 178.331 176.117 0.065 0.000 1.136 12 I CA 1.006 62.354 61.300 0.081 0.000 1.425 12 I CB -1.398 36.657 38.000 0.091 0.000 1.079 12 I HN 0.677 nan 8.210 nan 0.000 0.425 13 N N 1.437 120.169 118.700 0.054 0.000 2.132 13 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 13 N C 1.074 176.603 175.510 0.031 0.000 1.015 13 N CA 1.615 54.688 53.050 0.038 0.000 0.864 13 N CB -0.195 38.305 38.487 0.022 0.000 1.006 13 N HN 0.487 nan 8.380 nan 0.000 0.430 14 D N -0.032 120.388 120.400 0.033 0.000 2.355 14 D HA -0.007 4.633 4.640 -0.000 0.000 0.218 14 D C 0.361 176.681 176.300 0.034 0.000 1.004 14 D CA 0.128 54.146 54.000 0.029 0.000 0.880 14 D CB 0.505 41.324 40.800 0.031 0.000 0.911 14 D HN 0.100 nan 8.370 nan 0.000 0.528 15 L N 1.701 122.950 121.223 0.045 0.000 2.334 15 L HA 0.208 4.547 4.340 -0.000 0.000 0.277 15 L C 1.055 177.947 176.870 0.037 0.000 1.075 15 L CA -0.270 54.599 54.840 0.048 0.000 0.804 15 L CB 1.509 43.609 42.059 0.068 0.000 1.174 15 L HN -0.074 nan 8.230 nan 0.000 0.438 16 S N 3.672 119.387 115.700 0.025 0.000 2.719 16 S HA 0.439 4.909 4.470 -0.000 0.000 0.285 16 S C 1.083 175.674 174.600 -0.015 0.000 1.137 16 S CA -0.632 57.566 58.200 -0.003 0.000 1.012 16 S CB 1.575 64.769 63.200 -0.011 0.000 1.134 16 S HN 0.624 nan 8.310 nan 0.000 0.544 17 R N 0.292 120.736 120.500 -0.092 0.000 2.115 17 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 17 R C 0.753 177.010 176.300 -0.073 0.000 1.111 17 R CA 1.968 57.947 56.100 -0.201 0.000 0.976 17 R CB -0.785 29.281 30.300 -0.390 0.000 0.870 17 R HN 0.816 nan 8.270 nan 0.000 0.445 18 D N -0.004 120.374 120.400 -0.037 0.000 2.213 18 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 18 D C 1.229 177.550 176.300 0.036 0.000 0.961 18 D CA 0.832 54.834 54.000 0.004 0.000 0.853 18 D CB 0.029 40.829 40.800 0.001 0.000 0.967 18 D HN 0.199 nan 8.370 nan 0.000 0.496 19 D N 0.634 121.056 120.400 0.037 0.000 2.117 19 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 19 D C 2.212 178.559 176.300 0.078 0.000 0.987 19 D CA 0.620 54.653 54.000 0.054 0.000 0.829 19 D CB -0.301 40.530 40.800 0.052 0.000 0.961 19 D HN 0.237 nan 8.370 nan 0.000 0.460 20 L N 0.532 121.815 121.223 0.100 0.000 2.012 20 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 20 L C 2.091 179.055 176.870 0.156 0.000 1.073 20 L CA 1.254 56.182 54.840 0.147 0.000 0.748 20 L CB -0.567 41.627 42.059 0.225 0.000 0.891 20 L HN -0.013 nan 8.230 nan 0.000 0.431 21 N N -0.348 118.447 118.700 0.159 0.000 2.223 21 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 21 N C 1.677 177.252 175.510 0.108 0.000 1.016 21 N CA 0.628 53.771 53.050 0.155 0.000 0.863 21 N CB -0.038 38.535 38.487 0.143 0.000 0.983 21 N HN 0.137 nan 8.380 nan 0.000 0.429 22 L N 0.247 121.520 121.223 0.084 0.000 2.141 22 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 22 L C 1.603 178.511 176.870 0.063 0.000 1.094 22 L CA 1.226 56.105 54.840 0.066 0.000 0.763 22 L CB -0.245 41.848 42.059 0.056 0.000 0.908 22 L HN -0.031 nan 8.230 nan 0.000 0.437 23 V N -0.274 119.681 119.914 0.069 0.000 2.270 23 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 23 V C 2.530 178.639 176.094 0.026 0.000 1.043 23 V CA 1.993 64.321 62.300 0.046 0.000 1.014 23 V CB -0.726 31.128 31.823 0.052 0.000 0.645 23 V HN 0.429 nan 8.190 nan 0.000 0.447 24 L N 0.545 121.814 121.223 0.077 0.000 2.079 24 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 24 L C 2.732 179.671 176.870 0.115 0.000 1.081 24 L CA 1.577 56.490 54.840 0.121 0.000 0.752 24 L CB -0.933 41.259 42.059 0.221 0.000 0.896 24 L HN 0.361 nan 8.230 nan 0.000 0.433 25 A N -0.133 122.744 122.820 0.095 0.000 1.930 25 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 25 A C 2.388 180.001 177.584 0.048 0.000 1.175 25 A CA 2.114 54.200 52.037 0.081 0.000 0.627 25 A CB -0.825 18.215 19.000 0.067 0.000 0.815 25 A HN 0.391 nan 8.150 nan 0.000 0.443 26 T N 0.423 114.993 114.554 0.026 0.000 2.746 26 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 26 T C 2.211 176.893 174.700 -0.031 0.000 1.039 26 T CA 1.474 63.578 62.100 0.006 0.000 1.142 26 T CB -0.427 68.448 68.868 0.011 0.000 0.866 26 T HN 0.579 nan 8.240 nan 0.000 0.444 27 A N 1.737 124.494 122.820 -0.105 0.000 1.858 27 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 27 A C 2.701 180.167 177.584 -0.196 0.000 1.190 27 A CA 1.813 53.680 52.037 -0.284 0.000 0.617 27 A CB -1.270 17.248 19.000 -0.802 0.000 0.827 27 A HN 0.502 nan 8.150 nan 0.000 0.443 28 A N -0.671 122.147 122.820 -0.004 0.000 1.978 28 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 28 A C 2.133 179.738 177.584 0.035 0.000 1.170 28 A CA 1.938 54.086 52.037 0.184 0.000 0.636 28 A CB -0.375 18.774 19.000 0.248 0.000 0.810 28 A HN 0.553 nan 8.150 nan 0.000 0.448 29 K N -0.793 119.612 120.400 0.008 0.000 2.021 29 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 29 K C 1.854 178.440 176.600 -0.024 0.000 1.047 29 K CA 1.089 57.374 56.287 -0.004 0.000 0.943 29 K CB -0.312 32.194 32.500 0.009 0.000 0.725 29 K HN 0.448 nan 8.250 nan 0.000 0.439 30 L N 1.348 122.561 121.223 -0.016 0.000 2.131 30 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 30 L C 2.480 179.312 176.870 -0.063 0.000 1.092 30 L CA 1.254 56.098 54.840 0.007 0.000 0.759 30 L CB -0.280 41.817 42.059 0.063 0.000 0.903 30 L HN 0.136 nan 8.230 nan 0.000 0.435 31 K N 0.153 120.414 120.400 -0.233 0.000 2.283 31 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 31 K C 1.991 178.402 176.600 -0.315 0.000 1.048 31 K CA 1.066 56.977 56.287 -0.626 0.000 0.948 31 K CB 0.042 32.070 32.500 -0.787 0.000 0.742 31 K HN 0.309 nan 8.250 nan 0.000 0.458 32 A N 0.493 123.225 122.820 -0.147 0.000 1.984 32 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 32 A C 0.680 178.232 177.584 -0.053 0.000 1.173 32 A CA 0.533 52.522 52.037 -0.081 0.000 0.673 32 A CB 0.067 19.044 19.000 -0.040 0.000 0.830 32 A HN 0.358 nan 8.150 nan 0.000 0.453 33 N N 0.079 118.756 118.700 -0.037 0.000 2.599 33 N HA 0.280 5.020 4.740 -0.000 0.000 0.283 33 N C -3.529 171.987 175.510 0.009 0.000 1.160 33 N CA -0.938 52.106 53.050 -0.009 0.000 0.869 33 N CB 1.742 40.226 38.487 -0.004 0.000 1.448 33 N HN -0.109 nan 8.380 nan 0.000 0.535 34 P HA 0.228 nan 4.420 nan 0.000 0.286 34 P C -0.775 176.550 177.300 0.041 0.000 1.269 34 P CA -0.306 62.825 63.100 0.051 0.000 0.787 34 P CB 0.826 32.568 31.700 0.070 0.000 0.920 35 Q N 3.878 123.705 119.800 0.045 0.000 2.901 35 Q HA 0.167 4.507 4.340 -0.000 0.000 0.265 35 Q C -1.806 174.213 176.000 0.032 0.000 1.263 35 Q CA -1.408 54.415 55.803 0.033 0.000 1.088 35 Q CB 0.602 29.359 28.738 0.032 0.000 1.339 35 Q HN 0.386 nan 8.270 nan 0.000 0.546 36 P HA -0.067 nan 4.420 nan 0.000 0.234 36 P C 0.146 177.455 177.300 0.016 0.000 1.167 36 P CA 0.954 64.072 63.100 0.029 0.000 0.763 36 P CB 0.449 32.164 31.700 0.026 0.000 0.835 37 E N -1.776 118.425 120.200 0.002 0.000 2.876 37 E HA 0.187 4.537 4.350 -0.000 0.000 0.208 37 E C 1.117 177.705 176.600 -0.020 0.000 0.981 37 E CA -0.190 56.197 56.400 -0.023 0.000 1.174 37 E CB -0.303 29.373 29.700 -0.041 0.000 1.047 37 E HN 0.086 nan 8.360 nan 0.000 0.477 38 L N 0.368 121.593 121.223 0.003 0.000 2.191 38 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 38 L C 0.923 177.802 176.870 0.016 0.000 1.103 38 L CA 1.393 56.240 54.840 0.012 0.000 0.769 38 L CB 0.261 42.335 42.059 0.025 0.000 0.908 38 L HN 0.320 nan 8.230 nan 0.000 0.438 39 L N -0.637 120.596 121.223 0.015 0.000 3.267 39 L HA 0.144 4.483 4.340 -0.000 0.000 0.289 39 L C 0.482 177.358 176.870 0.011 0.000 1.260 39 L CA -0.258 54.598 54.840 0.028 0.000 1.034 39 L CB 0.362 42.448 42.059 0.045 0.000 1.413 39 L HN 0.019 nan 8.230 nan 0.000 0.594 40 K N 1.348 121.719 120.400 -0.049 0.000 2.466 40 K HA -0.078 4.242 4.320 -0.000 0.000 0.278 40 K C -0.002 176.498 176.600 -0.166 0.000 1.048 40 K CA 0.876 57.069 56.287 -0.157 0.000 1.088 40 K CB -0.005 32.326 32.500 -0.281 0.000 0.884 40 K HN 0.433 nan 8.250 nan 0.000 0.478 41 H N 0.616 119.712 119.070 0.044 0.000 3.628 41 H HA -0.120 4.436 4.556 -0.000 0.000 0.173 41 H C -0.538 174.816 175.328 0.044 0.000 0.941 41 H CA 0.689 56.762 56.048 0.041 0.000 1.224 41 H CB -0.495 29.289 29.762 0.036 0.000 0.992 41 H HN 0.558 nan 8.280 nan 0.000 0.383 42 K N 1.726 122.208 120.400 0.136 0.000 2.143 42 K HA 0.517 4.837 4.320 -0.000 0.000 0.272 42 K C 0.021 176.672 176.600 0.086 0.000 1.001 42 K CA -0.465 55.883 56.287 0.102 0.000 0.915 42 K CB 2.656 35.204 32.500 0.081 0.000 1.047 42 K HN -0.106 nan 8.250 nan 0.000 0.458 43 V N 4.678 124.638 119.914 0.076 0.000 2.435 43 V HA 0.425 4.545 4.120 -0.000 0.000 0.290 43 V C 0.090 176.214 176.094 0.051 0.000 1.030 43 V CA -0.767 61.572 62.300 0.065 0.000 0.881 43 V CB 1.313 33.179 31.823 0.071 0.000 0.983 43 V HN 0.593 nan 8.190 nan 0.000 0.445 44 I N 3.609 124.197 120.570 0.029 0.000 2.433 44 I HA 0.665 4.835 4.170 -0.000 0.000 0.292 44 I C 0.422 176.536 176.117 -0.004 0.000 1.001 44 I CA -0.656 60.649 61.300 0.008 0.000 1.119 44 I CB 1.966 39.959 38.000 -0.010 0.000 1.289 44 I HN 0.671 nan 8.210 nan 0.000 0.438 45 A N 3.927 126.741 122.820 -0.009 0.000 2.340 45 A HA 0.538 4.858 4.320 -0.000 0.000 0.268 45 A C 0.049 177.579 177.584 -0.091 0.000 1.100 45 A CA -0.219 51.802 52.037 -0.026 0.000 0.803 45 A CB 0.834 19.834 19.000 -0.001 0.000 1.043 45 A HN 0.619 nan 8.150 nan 0.000 0.488 46 S N 1.205 116.833 115.700 -0.120 0.000 2.395 46 S HA 0.363 4.833 4.470 -0.000 0.000 0.207 46 S C -1.036 173.406 174.600 -0.265 0.000 1.454 46 S CA -0.498 57.653 58.200 -0.081 0.000 1.211 46 S CB -0.339 62.874 63.200 0.020 0.000 1.093 46 S HN 0.738 nan 8.310 nan 0.000 0.472 47 C N 5.448 124.458 119.300 -0.483 0.000 2.168 47 C HA 0.507 4.967 4.460 -0.000 0.000 0.333 47 C C -0.423 174.060 174.990 -0.845 0.000 1.106 47 C CA -0.643 57.805 59.018 -0.952 0.000 1.574 47 C CB -2.059 25.397 27.740 -0.474 0.000 2.055 47 C HN 0.770 nan 8.230 nan 0.000 0.473 48 F N 2.664 122.222 119.950 -0.653 0.000 2.332 48 F HA 0.376 4.903 4.527 -0.000 0.000 0.368 48 F C 0.545 176.252 175.800 -0.155 0.000 1.110 48 F CA -0.812 57.044 58.000 -0.240 0.000 1.087 48 F CB 0.453 39.357 39.000 -0.161 0.000 1.235 48 F HN 0.531 nan 8.300 nan 0.000 0.470 49 F N 0.882 120.884 119.950 0.086 0.000 2.732 49 F HA 0.214 4.740 4.527 -0.000 0.000 0.303 49 F C 0.713 176.505 175.800 -0.012 0.000 1.110 49 F CA 0.072 58.117 58.000 0.075 0.000 1.355 49 F CB 0.075 39.037 39.000 -0.062 0.000 1.081 49 F HN 0.354 nan 8.300 nan 0.000 0.565 50 E N -0.074 120.236 120.200 0.183 0.000 2.392 50 E HA 0.605 4.955 4.350 -0.000 0.000 0.279 50 E C -0.914 175.782 176.600 0.161 0.000 0.964 50 E CA -1.029 55.445 56.400 0.123 0.000 0.777 50 E CB 1.904 31.650 29.700 0.076 0.000 1.249 50 E HN -0.040 nan 8.360 nan 0.000 0.449 51 A N 1.782 124.665 122.820 0.104 0.000 2.587 51 A HA 0.317 4.637 4.320 -0.000 0.000 0.235 51 A C -0.088 177.555 177.584 0.099 0.000 1.044 51 A CA 0.979 53.068 52.037 0.086 0.000 0.754 51 A CB 0.299 19.328 19.000 0.049 0.000 0.968 51 A HN 0.323 nan 8.150 nan 0.000 0.509 52 S N 0.513 116.235 115.700 0.037 0.000 2.537 52 S HA 0.631 5.101 4.470 -0.000 0.000 0.271 52 S C 0.465 175.023 174.600 -0.070 0.000 1.148 52 S CA 0.106 58.303 58.200 -0.005 0.000 0.868 52 S CB 1.480 64.663 63.200 -0.029 0.000 1.115 52 S HN 0.801 nan 8.310 nan 0.000 0.461 53 T N 3.155 117.689 114.554 -0.033 0.000 3.238 53 T HA 0.224 4.574 4.350 -0.000 0.000 0.242 53 T C 1.733 176.411 174.700 -0.036 0.000 0.980 53 T CA 0.033 62.107 62.100 -0.043 0.000 1.235 53 T CB -0.233 68.629 68.868 -0.011 0.000 1.069 53 T HN 0.495 nan 8.240 nan 0.000 0.407 54 R N 0.916 121.425 120.500 0.014 0.000 2.066 54 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 54 R C 2.621 178.944 176.300 0.038 0.000 1.131 54 R CA 1.743 57.860 56.100 0.028 0.000 0.955 54 R CB -0.493 29.849 30.300 0.070 0.000 0.851 54 R HN 0.254 nan 8.270 nan 0.000 0.432 55 T N 0.303 114.923 114.554 0.110 0.000 2.737 55 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 55 T C 1.764 176.582 174.700 0.196 0.000 1.038 55 T CA 1.281 63.520 62.100 0.232 0.000 1.144 55 T CB -0.136 69.001 68.868 0.448 0.000 0.866 55 T HN 0.249 nan 8.240 nan 0.000 0.434 56 R N 0.516 120.916 120.500 -0.166 0.000 2.057 56 R HA 0.069 4.409 4.340 -0.000 0.000 0.229 56 R C 2.433 178.635 176.300 -0.164 0.000 1.136 56 R CA 1.030 56.840 56.100 -0.484 0.000 0.952 56 R CB -0.376 29.181 30.300 -1.239 0.000 0.848 56 R HN 0.330 nan 8.270 nan 0.000 0.430 57 L N 0.875 122.018 121.223 -0.134 0.000 2.056 57 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 57 L C 2.718 179.569 176.870 -0.031 0.000 1.078 57 L CA 1.578 56.376 54.840 -0.070 0.000 0.749 57 L CB -0.578 41.442 42.059 -0.065 0.000 0.901 57 L HN 0.394 nan 8.230 nan 0.000 0.433 58 S N -0.141 115.533 115.700 -0.043 0.000 2.374 58 S HA -0.255 4.215 4.470 -0.000 0.000 0.227 58 S C 1.947 176.500 174.600 -0.079 0.000 1.037 58 S CA 1.229 59.375 58.200 -0.090 0.000 1.024 58 S CB -1.008 62.104 63.200 -0.147 0.000 0.861 58 S HN 0.303 nan 8.310 nan 0.000 0.456 59 F N 2.106 122.042 119.950 -0.023 0.000 2.051 59 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 59 F C 3.179 178.951 175.800 -0.047 0.000 1.122 59 F CA 1.852 59.851 58.000 -0.001 0.000 1.201 59 F CB -0.377 38.666 39.000 0.072 0.000 0.978 59 F HN 0.220 nan 8.300 nan 0.000 0.472 60 Q N -0.714 119.182 119.800 0.159 0.000 2.152 60 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 60 Q C 2.021 177.995 176.000 -0.043 0.000 0.985 60 Q CA 2.152 57.953 55.803 -0.003 0.000 0.863 60 Q CB -0.389 28.343 28.738 -0.009 0.000 0.904 60 Q HN 0.393 nan 8.270 nan 0.000 0.422 61 T N -0.001 114.569 114.554 0.027 0.000 2.812 61 T HA -0.072 4.278 4.350 -0.000 0.000 0.264 61 T C 2.071 176.784 174.700 0.021 0.000 1.042 61 T CA 1.179 63.313 62.100 0.058 0.000 1.140 61 T CB -0.117 68.760 68.868 0.014 0.000 0.870 61 T HN 0.172 nan 8.240 nan 0.000 0.445 62 S N 1.474 117.162 115.700 -0.019 0.000 2.383 62 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 62 S C 2.085 176.697 174.600 0.020 0.000 1.030 62 S CA 1.198 59.386 58.200 -0.020 0.000 1.002 62 S CB -0.397 62.770 63.200 -0.054 0.000 0.829 62 S HN 0.410 nan 8.310 nan 0.000 0.467 63 M N 0.129 119.732 119.600 0.004 0.000 2.159 63 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 63 M C 1.978 178.238 176.300 -0.067 0.000 1.063 63 M CA 1.549 56.823 55.300 -0.044 0.000 1.110 63 M CB -0.420 32.098 32.600 -0.137 0.000 1.374 63 M HN 0.414 nan 8.290 nan 0.000 0.411 64 H N -0.725 118.371 119.070 0.042 0.000 2.372 64 H HA 0.045 4.600 4.556 -0.000 0.000 0.301 64 H C 2.146 177.488 175.328 0.024 0.000 1.065 64 H CA 0.740 56.805 56.048 0.028 0.000 1.364 64 H CB 0.190 29.963 29.762 0.019 0.000 1.406 64 H HN 0.194 nan 8.280 nan 0.000 0.521 65 R N 0.611 121.191 120.500 0.135 0.000 2.159 65 R HA -0.099 4.240 4.340 -0.000 0.000 0.237 65 R C 1.598 177.942 176.300 0.072 0.000 1.131 65 R CA 0.865 57.018 56.100 0.088 0.000 0.982 65 R CB -0.280 30.059 30.300 0.066 0.000 0.868 65 R HN 0.390 nan 8.270 nan 0.000 0.453 66 L N -0.286 120.976 121.223 0.065 0.000 2.592 66 L HA 0.157 4.497 4.340 -0.000 0.000 0.227 66 L C 1.118 178.014 176.870 0.045 0.000 1.127 66 L CA 0.457 55.328 54.840 0.052 0.000 0.884 66 L CB 0.117 42.206 42.059 0.050 0.000 1.065 66 L HN 0.423 nan 8.230 nan 0.000 0.457 67 G N -0.071 108.765 108.800 0.060 0.000 2.175 67 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 67 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 67 G C 0.418 175.355 174.900 0.062 0.000 0.982 67 G CA 0.046 45.175 45.100 0.048 0.000 0.641 67 G HN 0.478 nan 8.290 nan 0.000 0.527 68 A N -0.276 122.582 122.820 0.064 0.000 2.272 68 A HA 0.831 5.151 4.320 -0.000 0.000 0.275 68 A C 0.681 178.312 177.584 0.078 0.000 1.096 68 A CA 0.842 52.913 52.037 0.057 0.000 0.822 68 A CB 0.930 19.945 19.000 0.025 0.000 1.088 68 A HN 1.043 nan 8.150 nan 0.000 0.495 69 S N -1.314 114.428 115.700 0.069 0.000 2.549 69 S HA 0.616 5.086 4.470 -0.000 0.000 0.297 69 S C -0.699 173.920 174.600 0.032 0.000 1.115 69 S CA -0.436 57.817 58.200 0.088 0.000 1.059 69 S CB 1.198 64.454 63.200 0.095 0.000 1.046 69 S HN 0.610 nan 8.310 nan 0.000 0.506 70 V N 3.647 123.583 119.914 0.037 0.000 2.680 70 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 70 V C -0.523 175.591 176.094 0.033 0.000 1.052 70 V CA -0.621 61.676 62.300 -0.005 0.000 0.908 70 V CB 1.777 33.561 31.823 -0.065 0.000 1.001 70 V HN 0.753 nan 8.190 nan 0.000 0.431 71 V N 0.936 120.864 119.914 0.023 0.000 3.007 71 V HA 1.145 5.264 4.120 -0.000 0.000 0.311 71 V C 0.020 176.121 176.094 0.012 0.000 1.120 71 V CA 0.221 62.543 62.300 0.037 0.000 0.980 71 V CB 1.322 33.181 31.823 0.061 0.000 1.033 71 V HN 1.329 nan 8.190 nan 0.000 0.429 72 G N 1.692 110.502 108.800 0.016 0.000 2.452 72 G HA2 0.666 4.626 3.960 -0.000 0.000 0.224 72 G HA3 0.666 4.626 3.960 -0.000 0.000 0.224 72 G C -1.497 173.379 174.900 -0.040 0.000 1.208 72 G CA 0.142 45.181 45.100 -0.103 0.000 0.946 72 G HN 2.127 nan 8.290 nan 0.000 0.481 73 F N -1.957 117.985 119.950 -0.012 0.000 2.708 73 F HA 0.705 5.232 4.527 -0.000 0.000 0.309 73 F C 0.346 176.135 175.800 -0.018 0.000 1.120 73 F CA -0.327 57.648 58.000 -0.043 0.000 0.978 73 F CB 1.123 40.060 39.000 -0.104 0.000 1.283 73 F HN 0.396 nan 8.300 nan 0.000 0.439 74 S N -0.581 115.169 115.700 0.084 0.000 2.511 74 S HA 0.192 4.662 4.470 -0.000 0.000 0.214 74 S C -0.678 173.996 174.600 0.124 0.000 0.997 74 S CA 0.402 58.637 58.200 0.057 0.000 0.908 74 S CB -0.319 62.887 63.200 0.011 0.000 0.803 74 S HN 0.798 nan 8.310 nan 0.000 0.504 75 D N 0.063 120.576 120.400 0.188 0.000 2.837 75 D HA 0.247 4.887 4.640 -0.000 0.000 0.220 75 D C 0.421 176.799 176.300 0.130 0.000 1.236 75 D CA -0.588 53.502 54.000 0.151 0.000 0.838 75 D CB 0.962 41.811 40.800 0.082 0.000 1.647 75 D HN -0.050 nan 8.370 nan 0.000 0.486 76 S N 0.603 116.339 115.700 0.060 0.000 2.500 76 S HA -0.078 4.392 4.470 -0.000 0.000 0.239 76 S C 1.983 176.543 174.600 -0.066 0.000 0.989 76 S CA 0.621 58.772 58.200 -0.081 0.000 0.951 76 S CB -0.551 62.754 63.200 0.176 0.000 0.759 76 S HN 0.703 nan 8.310 nan 0.000 0.523 77 A N 2.691 125.505 122.820 -0.010 0.000 2.032 77 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 77 A C 2.043 179.607 177.584 -0.033 0.000 1.165 77 A CA 1.731 53.761 52.037 -0.011 0.000 0.645 77 A CB -0.540 18.464 19.000 0.007 0.000 0.807 77 A HN 0.581 nan 8.150 nan 0.000 0.453 78 N N -0.844 117.823 118.700 -0.055 0.000 2.254 78 N HA 0.026 4.766 4.740 -0.000 0.000 0.190 78 N C 0.665 176.104 175.510 -0.117 0.000 1.107 78 N CA 0.915 53.929 53.050 -0.060 0.000 0.869 78 N CB 0.124 38.595 38.487 -0.026 0.000 0.983 78 N HN 0.669 nan 8.380 nan 0.000 0.487 79 T N -2.320 112.103 114.554 -0.217 0.000 2.788 79 T HA 0.258 4.608 4.350 -0.000 0.000 0.280 79 T C 1.364 175.977 174.700 -0.146 0.000 0.984 79 T CA -0.412 61.518 62.100 -0.284 0.000 0.972 79 T CB 1.248 69.778 68.868 -0.562 0.000 1.039 79 T HN -0.173 nan 8.240 nan 0.000 0.530 80 S N 0.052 115.686 115.700 -0.111 0.000 2.489 80 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 80 S C 1.846 176.415 174.600 -0.052 0.000 0.995 80 S CA 0.382 58.545 58.200 -0.061 0.000 0.934 80 S CB -0.701 62.476 63.200 -0.039 0.000 0.771 80 S HN 0.653 nan 8.310 nan 0.000 0.522 81 L N 1.544 122.735 121.223 -0.054 0.000 2.083 81 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 81 L C 2.063 178.928 176.870 -0.009 0.000 1.083 81 L CA 1.599 56.429 54.840 -0.016 0.000 0.752 81 L CB -0.694 41.392 42.059 0.045 0.000 0.899 81 L HN 0.383 nan 8.230 nan 0.000 0.433 82 G N -1.007 107.777 108.800 -0.026 0.000 2.551 82 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 82 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 82 G C 1.530 176.418 174.900 -0.020 0.000 1.137 82 G CA 0.289 45.381 45.100 -0.014 0.000 0.798 82 G HN 0.303 nan 8.290 nan 0.000 0.536 83 K N -0.222 120.160 120.400 -0.029 0.000 2.424 83 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 83 K C 1.830 178.418 176.600 -0.020 0.000 1.279 83 K CA 0.032 56.305 56.287 -0.022 0.000 0.918 83 K CB 0.342 32.828 32.500 -0.023 0.000 1.287 83 K HN 0.084 nan 8.250 nan 0.000 0.502 84 K N 0.576 120.962 120.400 -0.023 0.000 2.426 84 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 84 K C 0.576 177.164 176.600 -0.020 0.000 1.028 84 K CA 0.647 56.922 56.287 -0.019 0.000 1.047 84 K CB 0.525 33.014 32.500 -0.019 0.000 0.821 84 K HN 0.363 nan 8.250 nan 0.000 0.513 85 G N 3.174 111.961 108.800 -0.022 0.000 2.142 85 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.225 85 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.225 85 G C -0.237 174.645 174.900 -0.029 0.000 1.015 85 G CA 0.299 45.385 45.100 -0.023 0.000 0.716 85 G HN 0.540 nan 8.290 nan 0.000 0.508 86 E N 0.448 120.629 120.200 -0.032 0.000 2.349 86 E HA 0.591 4.940 4.350 -0.000 0.000 0.262 86 E C 0.874 177.438 176.600 -0.059 0.000 1.088 86 E CA -0.057 56.316 56.400 -0.043 0.000 0.899 86 E CB 0.599 30.275 29.700 -0.040 0.000 1.044 86 E HN 0.448 nan 8.360 nan 0.000 0.420 87 T N 0.335 114.836 114.554 -0.088 0.000 2.813 87 T HA 0.039 4.389 4.350 -0.000 0.000 0.297 87 T C 0.998 175.610 174.700 -0.147 0.000 1.036 87 T CA -0.661 61.363 62.100 -0.126 0.000 1.044 87 T CB 0.857 69.621 68.868 -0.173 0.000 0.993 87 T HN 0.554 nan 8.240 nan 0.000 0.535 88 L N 1.278 122.389 121.223 -0.186 0.000 2.275 88 L HA 0.203 4.543 4.340 -0.000 0.000 0.215 88 L C 2.545 179.251 176.870 -0.274 0.000 1.119 88 L CA 1.837 56.549 54.840 -0.214 0.000 0.790 88 L CB -1.345 40.531 42.059 -0.304 0.000 0.919 88 L HN 0.915 nan 8.230 nan 0.000 0.443 89 A N -0.735 121.833 122.820 -0.419 0.000 1.898 89 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 89 A C 1.947 179.250 177.584 -0.469 0.000 1.181 89 A CA 1.737 53.311 52.037 -0.773 0.000 0.620 89 A CB -0.662 17.619 19.000 -1.198 0.000 0.819 89 A HN 0.471 nan 8.150 nan 0.000 0.442 90 D N -0.587 119.645 120.400 -0.278 0.000 2.144 90 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 90 D C 2.020 178.269 176.300 -0.085 0.000 0.978 90 D CA 1.627 55.540 54.000 -0.144 0.000 0.833 90 D CB -0.633 40.108 40.800 -0.098 0.000 0.961 90 D HN 0.384 nan 8.370 nan 0.000 0.470 91 T N 1.317 115.831 114.554 -0.066 0.000 2.635 91 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 91 T C 1.964 176.677 174.700 0.023 0.000 1.040 91 T CA 0.725 62.832 62.100 0.012 0.000 1.156 91 T CB -0.068 68.854 68.868 0.090 0.000 0.863 91 T HN 0.122 nan 8.240 nan 0.000 0.430 92 I N 1.281 121.854 120.570 0.005 0.000 2.353 92 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 92 I C 2.644 178.766 176.117 0.008 0.000 1.119 92 I CA 0.989 62.307 61.300 0.029 0.000 1.417 92 I CB -1.223 36.797 38.000 0.033 0.000 1.078 92 I HN 0.208 nan 8.210 nan 0.000 0.421 93 S N 1.394 117.099 115.700 0.007 0.000 2.359 93 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 93 S C 2.145 176.695 174.600 -0.083 0.000 1.035 93 S CA 1.865 60.072 58.200 0.012 0.000 1.018 93 S CB -0.592 62.630 63.200 0.035 0.000 0.876 93 S HN 0.494 nan 8.310 nan 0.000 0.448 94 V N -0.034 119.801 119.914 -0.131 0.000 2.591 94 V HA 0.073 4.193 4.120 -0.000 0.000 0.249 94 V C 1.889 177.622 176.094 -0.601 0.000 1.053 94 V CA 1.068 63.190 62.300 -0.297 0.000 1.068 94 V CB -0.881 30.820 31.823 -0.204 0.000 0.689 94 V HN 0.421 nan 8.190 nan 0.000 0.462 95 I N 2.528 122.893 120.570 -0.342 0.000 2.286 95 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 95 I C 2.774 178.752 176.117 -0.231 0.000 1.115 95 I CA 1.907 63.040 61.300 -0.278 0.000 1.392 95 I CB -0.351 37.662 38.000 0.021 0.000 1.065 95 I HN 0.560 nan 8.210 nan 0.000 0.418 96 S N -0.406 115.209 115.700 -0.141 0.000 2.515 96 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 96 S C 1.884 176.423 174.600 -0.101 0.000 0.987 96 S CA 1.124 59.279 58.200 -0.074 0.000 0.936 96 S CB -0.954 62.233 63.200 -0.021 0.000 0.766 96 S HN 0.590 nan 8.310 nan 0.000 0.528 97 T N -2.037 112.387 114.554 -0.217 0.000 3.118 97 T HA 0.112 4.462 4.350 -0.000 0.000 0.260 97 T C 1.074 175.780 174.700 0.009 0.000 1.139 97 T CA 0.189 62.216 62.100 -0.121 0.000 1.085 97 T CB -0.485 68.305 68.868 -0.130 0.000 0.934 97 T HN 0.485 nan 8.240 nan 0.000 0.518 98 Y N 1.350 121.672 120.300 0.038 0.000 2.558 98 Y HA 0.479 5.029 4.550 -0.000 0.000 0.273 98 Y C 1.246 177.166 175.900 0.034 0.000 1.100 98 Y CA -1.241 56.880 58.100 0.035 0.000 1.276 98 Y CB -0.188 38.296 38.460 0.040 0.000 1.196 98 Y HN 0.301 nan 8.280 nan 0.000 0.527 99 V N -2.797 117.217 119.914 0.168 0.000 3.158 99 V HA 0.544 4.664 4.120 -0.000 0.000 0.315 99 V C 0.073 176.208 176.094 0.069 0.000 1.148 99 V CA -0.769 61.599 62.300 0.113 0.000 1.042 99 V CB 2.207 34.092 31.823 0.103 0.000 1.101 99 V HN -0.110 nan 8.190 nan 0.000 0.448 100 D N 0.670 121.105 120.400 0.057 0.000 2.389 100 D HA 0.546 5.186 4.640 -0.000 0.000 0.206 100 D C 0.504 176.821 176.300 0.028 0.000 1.055 100 D CA 1.367 55.394 54.000 0.044 0.000 0.856 100 D CB 1.246 42.079 40.800 0.055 0.000 0.957 100 D HN 1.023 nan 8.370 nan 0.000 0.509 101 A N 0.365 123.197 122.820 0.020 0.000 2.577 101 A HA 0.589 4.909 4.320 -0.000 0.000 0.297 101 A C -1.439 176.135 177.584 -0.015 0.000 1.060 101 A CA -0.627 51.414 52.037 0.006 0.000 0.697 101 A CB 1.014 20.014 19.000 0.001 0.000 1.281 101 A HN 0.002 nan 8.150 nan 0.000 0.402 102 I N 1.743 122.298 120.570 -0.025 0.000 2.378 102 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 102 I C -0.652 175.391 176.117 -0.123 0.000 0.992 102 I CA -1.033 60.232 61.300 -0.058 0.000 1.154 102 I CB 1.902 39.889 38.000 -0.023 0.000 1.315 102 I HN 0.317 nan 8.210 nan 0.000 0.448 103 V N 7.731 127.516 119.914 -0.216 0.000 2.347 103 V HA 0.491 4.611 4.120 -0.000 0.000 0.280 103 V C 0.012 175.885 176.094 -0.369 0.000 1.021 103 V CA -0.337 61.741 62.300 -0.370 0.000 0.847 103 V CB 1.322 32.797 31.823 -0.579 0.000 0.990 103 V HN 0.704 nan 8.190 nan 0.000 0.444 104 M N 4.342 123.740 119.600 -0.335 0.000 2.446 104 M HA 0.785 5.265 4.480 -0.000 0.000 0.294 104 M C -0.889 175.180 176.300 -0.384 0.000 1.158 104 M CA -0.917 54.154 55.300 -0.382 0.000 0.899 104 M CB 2.439 35.005 32.600 -0.057 0.000 1.687 104 M HN 0.383 nan 8.290 nan 0.000 0.455 105 R N 0.715 120.881 120.500 -0.558 0.000 2.598 105 R HA 0.661 5.001 4.340 -0.000 0.000 0.279 105 R C -1.563 174.800 176.300 0.104 0.000 0.984 105 R CA -0.115 55.843 56.100 -0.237 0.000 0.999 105 R CB 1.081 31.263 30.300 -0.196 0.000 1.114 105 R HN 0.838 nan 8.270 nan 0.000 0.493 106 H N 4.193 123.273 119.070 0.017 0.000 3.151 106 H HA 0.189 4.745 4.556 -0.000 0.000 0.333 106 H C -2.406 172.925 175.328 0.004 0.000 1.093 106 H CA -1.522 54.545 56.048 0.032 0.000 1.342 106 H CB 2.619 32.324 29.762 -0.096 0.000 1.983 106 H HN 0.507 nan 8.280 nan 0.000 0.503 107 P HA -0.100 nan 4.420 nan 0.000 0.218 107 P C 0.054 177.412 177.300 0.096 0.000 1.149 107 P CA 0.799 63.867 63.100 -0.054 0.000 0.817 107 P CB 0.997 32.621 31.700 -0.127 0.000 0.785 108 Q N 0.483 120.461 119.800 0.297 0.000 2.259 108 Q HA 0.214 4.554 4.340 -0.000 0.000 0.246 108 Q C -0.303 175.765 176.000 0.113 0.000 0.920 108 Q CA -0.173 55.729 55.803 0.166 0.000 0.895 108 Q CB 0.514 29.323 28.738 0.118 0.000 1.220 108 Q HN 0.005 nan 8.270 nan 0.000 0.439 109 E N 0.283 120.519 120.200 0.059 0.000 2.344 109 E HA 0.394 4.744 4.350 -0.000 0.000 0.270 109 E C 0.649 177.239 176.600 -0.017 0.000 1.021 109 E CA 1.114 57.534 56.400 0.035 0.000 0.887 109 E CB 0.596 30.318 29.700 0.037 0.000 0.997 109 E HN 0.767 nan 8.360 nan 0.000 0.429 110 G N 2.039 110.817 108.800 -0.037 0.000 2.195 110 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.224 110 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.224 110 G C 1.110 175.934 174.900 -0.126 0.000 0.990 110 G CA 0.338 45.395 45.100 -0.071 0.000 0.639 110 G HN 0.645 nan 8.290 nan 0.000 0.514 111 A N 0.512 123.215 122.820 -0.195 0.000 2.015 111 A HA 0.474 4.794 4.320 -0.000 0.000 0.219 111 A C 2.758 180.196 177.584 -0.244 0.000 1.163 111 A CA 2.456 54.276 52.037 -0.361 0.000 0.646 111 A CB -0.691 17.810 19.000 -0.832 0.000 0.806 111 A HN 1.769 nan 8.150 nan 0.000 0.448 112 A N -0.112 122.618 122.820 -0.150 0.000 1.902 112 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 112 A C 2.205 179.712 177.584 -0.129 0.000 1.181 112 A CA 1.847 53.815 52.037 -0.117 0.000 0.623 112 A CB -0.408 18.552 19.000 -0.067 0.000 0.818 112 A HN 0.514 nan 8.150 nan 0.000 0.443 113 R N -0.726 119.708 120.500 -0.109 0.000 2.092 113 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 113 R C 2.081 178.325 176.300 -0.093 0.000 1.119 113 R CA 1.003 57.039 56.100 -0.106 0.000 0.970 113 R CB -0.371 29.883 30.300 -0.076 0.000 0.864 113 R HN 0.433 nan 8.270 nan 0.000 0.440 114 L N 0.662 121.838 121.223 -0.079 0.000 1.978 114 L HA -0.226 4.114 4.340 -0.000 0.000 0.218 114 L C 2.109 179.010 176.870 0.051 0.000 1.075 114 L CA 2.544 57.376 54.840 -0.015 0.000 0.767 114 L CB -1.481 40.518 42.059 -0.100 0.000 0.890 114 L HN 0.382 nan 8.230 nan 0.000 0.434 115 A N -0.455 122.340 122.820 -0.042 0.000 1.892 115 A HA -0.303 4.016 4.320 -0.000 0.000 0.218 115 A C 2.276 179.841 177.584 -0.032 0.000 1.188 115 A CA 3.204 55.232 52.037 -0.014 0.000 0.631 115 A CB -1.329 17.628 19.000 -0.072 0.000 0.822 115 A HN 0.703 nan 8.150 nan 0.000 0.447 116 T N -2.011 112.432 114.554 -0.185 0.000 2.849 116 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 116 T C 1.408 176.012 174.700 -0.160 0.000 1.066 116 T CA 1.732 63.629 62.100 -0.338 0.000 1.130 116 T CB -0.472 68.008 68.868 -0.647 0.000 0.864 116 T HN 0.657 nan 8.240 nan 0.000 0.481 117 E N -0.405 119.705 120.200 -0.149 0.000 2.427 117 E HA 0.133 4.483 4.350 -0.000 0.000 0.196 117 E C 0.541 176.772 176.600 -0.614 0.000 1.028 117 E CA 0.505 56.712 56.400 -0.323 0.000 0.864 117 E CB -0.003 29.486 29.700 -0.352 0.000 0.813 117 E HN 0.665 nan 8.360 nan 0.000 0.514 118 F N -1.171 118.741 119.950 -0.063 0.000 2.798 118 F HA 0.077 4.603 4.527 -0.000 0.000 0.328 118 F C 1.822 177.596 175.800 -0.043 0.000 1.098 118 F CA -0.122 57.847 58.000 -0.051 0.000 1.172 118 F CB 0.808 39.772 39.000 -0.060 0.000 1.072 118 F HN -0.085 nan 8.300 nan 0.000 0.555 119 S N -0.875 114.855 115.700 0.050 0.000 2.593 119 S HA 0.419 4.889 4.470 -0.000 0.000 0.217 119 S C 1.613 176.236 174.600 0.038 0.000 0.966 119 S CA 0.363 58.593 58.200 0.050 0.000 0.914 119 S CB -0.605 62.625 63.200 0.049 0.000 0.776 119 S HN 0.531 nan 8.310 nan 0.000 0.523 120 G N 3.306 112.114 108.800 0.014 0.000 2.591 120 G HA2 -0.419 3.540 3.960 -0.000 0.000 0.298 120 G HA3 -0.419 3.540 3.960 -0.000 0.000 0.298 120 G C 0.325 175.235 174.900 0.016 0.000 1.195 120 G CA 0.503 45.604 45.100 0.001 0.000 0.989 120 G HN 0.654 nan 8.290 nan 0.000 0.551 121 N N -0.025 118.675 118.700 0.000 0.000 2.280 121 N HA 0.375 5.115 4.740 -0.000 0.000 0.192 121 N C 0.251 175.746 175.510 -0.024 0.000 1.109 121 N CA 0.384 53.418 53.050 -0.028 0.000 0.855 121 N CB 0.891 39.356 38.487 -0.037 0.000 0.974 121 N HN 0.459 nan 8.380 nan 0.000 0.482 122 V N 2.189 122.116 119.914 0.023 0.000 2.530 122 V HA 0.214 4.334 4.120 -0.000 0.000 0.282 122 V C -2.040 174.112 176.094 0.097 0.000 1.048 122 V CA -1.733 60.585 62.300 0.030 0.000 0.997 122 V CB 1.066 32.909 31.823 0.033 0.000 0.987 122 V HN 0.005 nan 8.190 nan 0.000 0.477 123 P HA 0.196 nan 4.420 nan 0.000 0.271 123 P C -0.830 176.589 177.300 0.198 0.000 1.216 123 P CA -0.022 63.154 63.100 0.127 0.000 0.776 123 P CB 0.657 32.355 31.700 -0.003 0.000 0.881 124 V N 4.961 125.065 119.914 0.317 0.000 2.417 124 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 124 V C -0.174 175.948 176.094 0.046 0.000 1.024 124 V CA -0.473 61.850 62.300 0.038 0.000 0.861 124 V CB 1.365 33.107 31.823 -0.135 0.000 0.985 124 V HN 0.306 nan 8.190 nan 0.000 0.436 125 L N 4.458 125.675 121.223 -0.010 0.000 2.305 125 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 125 L C 0.187 177.044 176.870 -0.021 0.000 1.013 125 L CA -0.239 54.609 54.840 0.014 0.000 0.819 125 L CB 1.401 43.460 42.059 0.001 0.000 1.227 125 L HN 0.566 nan 8.230 nan 0.000 0.417 126 N N 2.316 121.039 118.700 0.037 0.000 2.399 126 N HA 0.203 4.943 4.740 -0.000 0.000 0.259 126 N C 0.729 176.312 175.510 0.123 0.000 1.160 126 N CA 0.226 53.300 53.050 0.040 0.000 0.946 126 N CB 1.510 40.028 38.487 0.052 0.000 1.156 126 N HN 0.719 nan 8.380 nan 0.000 0.489 127 A N 2.570 125.429 122.820 0.065 0.000 2.206 127 A HA 0.389 4.709 4.320 -0.000 0.000 0.211 127 A C 0.868 178.519 177.584 0.111 0.000 1.158 127 A CA 0.667 52.831 52.037 0.211 0.000 0.761 127 A CB -0.576 18.505 19.000 0.135 0.000 0.801 127 A HN 0.896 nan 8.150 nan 0.000 0.473 128 G N 0.333 109.146 108.800 0.021 0.000 2.326 128 G HA2 0.363 4.323 3.960 -0.000 0.000 0.299 128 G HA3 0.363 4.323 3.960 -0.000 0.000 0.299 128 G C -1.648 173.250 174.900 -0.003 0.000 1.643 128 G CA -0.189 44.870 45.100 -0.069 0.000 0.916 128 G HN 0.422 nan 8.290 nan 0.000 0.700 129 D N 1.495 121.915 120.400 0.033 0.000 2.432 129 D HA 0.562 5.202 4.640 -0.000 0.000 0.265 129 D C 1.184 177.530 176.300 0.078 0.000 1.160 129 D CA 0.514 54.551 54.000 0.062 0.000 0.911 129 D CB 0.577 41.399 40.800 0.037 0.000 1.052 129 D HN 1.884 nan 8.370 nan 0.000 0.508 130 G N 2.784 111.629 108.800 0.075 0.000 2.561 130 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.289 130 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.289 130 G C 0.684 175.646 174.900 0.103 0.000 1.169 130 G CA 0.737 45.884 45.100 0.079 0.000 0.980 130 G HN 1.128 nan 8.290 nan 0.000 0.550 131 S N 0.651 116.448 115.700 0.161 0.000 2.568 131 S HA 0.314 4.784 4.470 -0.000 0.000 0.232 131 S C 1.169 175.961 174.600 0.320 0.000 0.975 131 S CA 0.935 59.281 58.200 0.243 0.000 0.949 131 S CB 0.584 64.007 63.200 0.371 0.000 0.829 131 S HN 0.783 nan 8.310 nan 0.000 0.479 132 N N 2.009 120.842 118.700 0.223 0.000 2.174 132 N HA 0.067 4.807 4.740 -0.000 0.000 0.191 132 N C 0.189 175.857 175.510 0.263 0.000 1.059 132 N CA 1.168 54.351 53.050 0.222 0.000 0.889 132 N CB -0.040 38.509 38.487 0.102 0.000 1.069 132 N HN 0.253 nan 8.380 nan 0.000 0.461 133 Q N -0.563 119.341 119.800 0.174 0.000 2.348 133 Q HA 0.221 4.561 4.340 -0.000 0.000 0.271 133 Q C -1.040 175.089 176.000 0.215 0.000 1.067 133 Q CA -0.369 55.541 55.803 0.178 0.000 0.839 133 Q CB 1.645 30.458 28.738 0.125 0.000 1.354 133 Q HN 0.525 nan 8.270 nan 0.000 0.447 134 H N 2.389 121.521 119.070 0.103 0.000 2.712 134 H HA 0.205 4.761 4.556 -0.000 0.000 0.226 134 H C -1.913 173.484 175.328 0.114 0.000 1.422 134 H CA -2.063 54.051 56.048 0.110 0.000 1.270 134 H CB 0.558 30.383 29.762 0.105 0.000 1.891 134 H HN 0.316 nan 8.280 nan 0.000 0.518 135 P HA -0.225 nan 4.420 nan 0.000 0.217 135 P C 1.403 178.757 177.300 0.091 0.000 1.158 135 P CA 2.293 65.471 63.100 0.129 0.000 0.887 135 P CB 0.024 31.805 31.700 0.136 0.000 0.792 136 T N -3.599 111.030 114.554 0.125 0.000 2.995 136 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 136 T C 2.077 176.739 174.700 -0.063 0.000 1.091 136 T CA 1.051 63.194 62.100 0.071 0.000 1.128 136 T CB -0.708 68.273 68.868 0.189 0.000 0.891 136 T HN 0.035 nan 8.240 nan 0.000 0.492 137 Q N 1.811 121.461 119.800 -0.251 0.000 2.020 137 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 137 Q C 2.337 178.290 176.000 -0.078 0.000 0.982 137 Q CA 2.363 57.971 55.803 -0.325 0.000 0.838 137 Q CB -1.179 27.125 28.738 -0.723 0.000 0.899 137 Q HN 0.555 nan 8.270 nan 0.000 0.423 138 T N 0.974 115.501 114.554 -0.044 0.000 2.788 138 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 138 T C 1.708 176.445 174.700 0.061 0.000 1.044 138 T CA 1.331 63.447 62.100 0.027 0.000 1.139 138 T CB -0.214 68.678 68.868 0.040 0.000 0.867 138 T HN 0.212 nan 8.240 nan 0.000 0.454 139 L N 0.751 122.008 121.223 0.057 0.000 2.056 139 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 139 L C 2.453 179.387 176.870 0.107 0.000 1.078 139 L CA 0.998 55.886 54.840 0.080 0.000 0.749 139 L CB -0.658 41.434 42.059 0.056 0.000 0.901 139 L HN 0.322 nan 8.230 nan 0.000 0.433 140 L N -2.713 118.558 121.223 0.080 0.000 2.217 140 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 140 L C 1.800 178.790 176.870 0.199 0.000 1.107 140 L CA 1.508 56.438 54.840 0.151 0.000 0.783 140 L CB -0.736 41.373 42.059 0.083 0.000 0.919 140 L HN 0.048 nan 8.230 nan 0.000 0.442 141 D N 0.839 121.335 120.400 0.161 0.000 2.117 141 D HA -0.115 4.524 4.640 -0.000 0.000 0.198 141 D C 2.347 178.737 176.300 0.150 0.000 0.982 141 D CA 1.704 55.817 54.000 0.188 0.000 0.828 141 D CB -0.188 40.729 40.800 0.195 0.000 0.967 141 D HN 0.440 nan 8.370 nan 0.000 0.464 142 L N -0.279 121.018 121.223 0.124 0.000 2.056 142 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 142 L C 2.434 179.390 176.870 0.143 0.000 1.078 142 L CA 0.700 55.587 54.840 0.079 0.000 0.749 142 L CB -0.455 41.644 42.059 0.067 0.000 0.901 142 L HN -0.025 nan 8.230 nan 0.000 0.433 143 F N 0.944 120.930 119.950 0.059 0.000 2.095 143 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 143 F C 2.538 178.394 175.800 0.093 0.000 1.104 143 F CA 2.014 60.061 58.000 0.078 0.000 1.232 143 F CB -0.102 38.960 39.000 0.104 0.000 0.987 143 F HN -0.045 nan 8.300 nan 0.000 0.475 144 T N 1.277 115.882 114.554 0.085 0.000 2.788 144 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 144 T C 1.922 176.627 174.700 0.009 0.000 1.044 144 T CA 1.802 63.936 62.100 0.056 0.000 1.139 144 T CB -0.419 68.572 68.868 0.206 0.000 0.867 144 T HN 0.259 nan 8.240 nan 0.000 0.454 145 I N 0.807 121.387 120.570 0.018 0.000 2.179 145 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 145 I C 2.834 178.900 176.117 -0.085 0.000 1.088 145 I CA 1.381 62.663 61.300 -0.031 0.000 1.357 145 I CB -0.360 37.625 38.000 -0.025 0.000 1.051 145 I HN 0.242 nan 8.210 nan 0.000 0.409 146 Q N 0.599 120.348 119.800 -0.085 0.000 2.096 146 Q HA -0.298 4.041 4.340 -0.000 0.000 0.204 146 Q C 2.266 178.188 176.000 -0.130 0.000 0.982 146 Q CA 1.796 57.544 55.803 -0.093 0.000 0.850 146 Q CB -0.088 28.621 28.738 -0.049 0.000 0.901 146 Q HN 0.467 nan 8.270 nan 0.000 0.422 147 Q N -0.960 118.723 119.800 -0.197 0.000 2.119 147 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 147 Q C 1.816 177.709 176.000 -0.179 0.000 0.972 147 Q CA 1.831 57.505 55.803 -0.217 0.000 0.847 147 Q CB 0.181 28.738 28.738 -0.301 0.000 0.903 147 Q HN 0.643 nan 8.270 nan 0.000 0.433 148 T N -2.896 111.536 114.554 -0.203 0.000 3.051 148 T HA 0.078 4.428 4.350 -0.000 0.000 0.255 148 T C 1.190 175.771 174.700 -0.199 0.000 1.085 148 T CA 0.322 62.252 62.100 -0.284 0.000 1.109 148 T CB 0.305 68.920 68.868 -0.421 0.000 0.921 148 T HN 0.062 nan 8.240 nan 0.000 0.488 149 E N 0.514 120.629 120.200 -0.142 0.000 2.572 149 E HA 0.284 4.634 4.350 -0.000 0.000 0.220 149 E C 1.605 178.156 176.600 -0.082 0.000 0.945 149 E CA 0.502 56.838 56.400 -0.106 0.000 1.070 149 E CB 0.419 30.065 29.700 -0.089 0.000 1.090 149 E HN 0.569 nan 8.360 nan 0.000 0.506 150 G N 3.122 111.874 108.800 -0.081 0.000 2.200 150 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 150 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 150 G C 0.340 175.216 174.900 -0.041 0.000 0.993 150 G CA 1.292 46.358 45.100 -0.056 0.000 0.701 150 G HN 0.354 nan 8.290 nan 0.000 0.524 151 R N -1.900 118.568 120.500 -0.053 0.000 2.680 151 R HA 0.688 5.028 4.340 -0.000 0.000 0.269 151 R C -0.263 175.982 176.300 -0.092 0.000 1.026 151 R CA -1.178 54.895 56.100 -0.045 0.000 0.889 151 R CB 0.603 30.884 30.300 -0.031 0.000 1.241 151 R HN 0.144 nan 8.270 nan 0.000 0.463 152 L N 0.495 121.642 121.223 -0.126 0.000 3.069 152 L HA 0.348 4.688 4.340 -0.000 0.000 0.271 152 L C -0.695 176.055 176.870 -0.200 0.000 1.201 152 L CA -0.118 54.539 54.840 -0.305 0.000 1.015 152 L CB 0.493 42.138 42.059 -0.689 0.000 1.371 152 L HN 0.601 nan 8.230 nan 0.000 0.574 153 D N 0.228 120.607 120.400 -0.034 0.000 2.269 153 D HA 0.250 4.890 4.640 -0.000 0.000 0.244 153 D C -0.283 176.001 176.300 -0.027 0.000 0.992 153 D CA -0.565 53.454 54.000 0.031 0.000 0.894 153 D CB 1.386 42.239 40.800 0.088 0.000 1.248 153 D HN -0.007 nan 8.370 nan 0.000 0.468 154 N N 0.242 118.911 118.700 -0.052 0.000 2.642 154 N HA -0.189 4.550 4.740 -0.000 0.000 0.269 154 N C -0.888 174.575 175.510 -0.079 0.000 1.073 154 N CA 0.272 53.276 53.050 -0.078 0.000 0.748 154 N CB -1.005 37.470 38.487 -0.020 0.000 0.894 154 N HN 0.325 nan 8.380 nan 0.000 0.548 155 L N 0.114 121.237 121.223 -0.166 0.000 2.298 155 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 155 L C 0.475 177.193 176.870 -0.252 0.000 1.010 155 L CA -0.950 53.831 54.840 -0.097 0.000 0.812 155 L CB 1.226 43.221 42.059 -0.106 0.000 1.331 155 L HN 0.347 nan 8.230 nan 0.000 0.450 156 H N 0.684 119.732 119.070 -0.037 0.000 2.646 156 H HA 0.437 4.993 4.556 -0.000 0.000 0.328 156 H C -1.291 174.076 175.328 0.066 0.000 0.998 156 H CA -0.409 55.691 56.048 0.088 0.000 1.225 156 H CB 2.135 31.963 29.762 0.109 0.000 1.457 156 H HN 0.120 nan 8.280 nan 0.000 0.505 157 V N 2.636 122.632 119.914 0.136 0.000 2.444 157 V HA 0.474 4.594 4.120 -0.000 0.000 0.294 157 V C -0.018 176.270 176.094 0.322 0.000 1.022 157 V CA -0.798 61.601 62.300 0.165 0.000 0.850 157 V CB 1.500 33.388 31.823 0.108 0.000 0.992 157 V HN 0.860 nan 8.190 nan 0.000 0.426 158 A N 6.372 129.329 122.820 0.228 0.000 2.288 158 A HA 0.861 5.181 4.320 -0.000 0.000 0.320 158 A C -0.444 177.297 177.584 0.260 0.000 1.217 158 A CA -0.534 51.633 52.037 0.216 0.000 0.840 158 A CB 0.802 19.807 19.000 0.008 0.000 1.179 158 A HN 0.824 nan 8.150 nan 0.000 0.504 159 M N 3.371 123.182 119.600 0.351 0.000 2.066 159 M HA 0.332 4.812 4.480 -0.000 0.000 0.340 159 M C -1.082 175.361 176.300 0.239 0.000 1.053 159 M CA -0.368 55.131 55.300 0.332 0.000 0.983 159 M CB 1.467 34.292 32.600 0.376 0.000 1.520 159 M HN 0.387 nan 8.290 nan 0.000 0.428 160 V N 3.372 123.384 119.914 0.164 0.000 2.370 160 V HA 0.928 5.048 4.120 -0.000 0.000 0.283 160 V C 0.513 176.676 176.094 0.114 0.000 1.023 160 V CA -0.054 62.292 62.300 0.077 0.000 0.857 160 V CB 0.817 32.663 31.823 0.039 0.000 0.985 160 V HN 1.137 nan 8.190 nan 0.000 0.443 161 G N 4.294 113.186 108.800 0.153 0.000 2.174 161 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.070 161 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.070 161 G C -1.123 173.869 174.900 0.154 0.000 1.120 161 G CA -0.093 45.117 45.100 0.183 0.000 1.194 161 G HN 0.600 nan 8.290 nan 0.000 0.435 162 D N 1.840 122.299 120.400 0.099 0.000 2.473 162 D HA 0.537 5.177 4.640 -0.000 0.000 0.226 162 D C 1.471 177.787 176.300 0.026 0.000 1.089 162 D CA -0.403 53.649 54.000 0.086 0.000 0.883 162 D CB 0.534 41.407 40.800 0.121 0.000 1.029 162 D HN 0.309 nan 8.370 nan 0.000 0.517 163 L N 2.875 124.084 121.223 -0.024 0.000 2.416 163 L HA 0.100 4.440 4.340 -0.000 0.000 0.216 163 L C 2.385 179.221 176.870 -0.056 0.000 1.098 163 L CA -0.081 54.702 54.840 -0.096 0.000 0.840 163 L CB -0.083 41.865 42.059 -0.185 0.000 0.981 163 L HN 0.286 nan 8.230 nan 0.000 0.462 164 K N 1.027 121.356 120.400 -0.119 0.000 1.969 164 K HA -0.218 4.102 4.320 -0.000 0.000 0.216 164 K C 1.977 178.502 176.600 -0.125 0.000 1.048 164 K CA 2.037 58.185 56.287 -0.231 0.000 0.948 164 K CB -0.243 31.966 32.500 -0.486 0.000 0.726 164 K HN 0.121 nan 8.250 nan 0.000 0.442 165 Y N 0.314 120.680 120.300 0.110 0.000 2.583 165 Y HA 0.163 4.712 4.550 -0.000 0.000 0.293 165 Y C 1.141 177.052 175.900 0.019 0.000 1.157 165 Y CA 0.353 58.520 58.100 0.111 0.000 1.315 165 Y CB -0.350 38.150 38.460 0.065 0.000 1.021 165 Y HN 0.129 nan 8.280 nan 0.000 0.536 166 G N 1.454 110.239 108.800 -0.025 0.000 2.563 166 G HA2 0.085 4.045 3.960 -0.000 0.000 0.295 166 G HA3 0.085 4.045 3.960 -0.000 0.000 0.295 166 G C 0.955 175.477 174.900 -0.631 0.000 0.874 166 G CA -0.498 44.478 45.100 -0.207 0.000 1.642 166 G HN 0.549 nan 8.290 nan 0.000 0.483 167 R N 1.312 121.660 120.500 -0.254 0.000 2.139 167 R HA -0.197 4.143 4.340 -0.000 0.000 0.243 167 R C 2.323 178.591 176.300 -0.054 0.000 1.145 167 R CA 2.013 58.052 56.100 -0.102 0.000 0.976 167 R CB -1.066 29.290 30.300 0.093 0.000 0.866 167 R HN 0.499 nan 8.270 nan 0.000 0.449 168 T N -0.037 114.528 114.554 0.019 0.000 2.737 168 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 168 T C 2.174 176.846 174.700 -0.047 0.000 1.038 168 T CA 1.243 63.398 62.100 0.091 0.000 1.144 168 T CB -0.677 68.326 68.868 0.225 0.000 0.866 168 T HN 0.255 nan 8.240 nan 0.000 0.434 169 V N 0.200 120.034 119.914 -0.133 0.000 2.515 169 V HA -0.115 4.004 4.120 -0.000 0.000 0.250 169 V C 2.328 178.314 176.094 -0.180 0.000 1.058 169 V CA 1.726 63.896 62.300 -0.217 0.000 1.064 169 V CB -1.579 30.131 31.823 -0.187 0.000 0.675 169 V HN 0.652 nan 8.190 nan 0.000 0.461 170 H N 0.780 119.797 119.070 -0.088 0.000 2.353 170 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 170 H C 2.637 177.950 175.328 -0.026 0.000 1.090 170 H CA 1.531 57.536 56.048 -0.072 0.000 1.327 170 H CB -0.055 29.721 29.762 0.024 0.000 1.383 170 H HN 0.466 nan 8.280 nan 0.000 0.508 171 S N 0.460 116.221 115.700 0.101 0.000 2.387 171 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 171 S C 1.999 176.616 174.600 0.028 0.000 1.026 171 S CA 0.544 58.793 58.200 0.081 0.000 0.972 171 S CB -0.089 63.169 63.200 0.097 0.000 0.814 171 S HN 0.154 nan 8.310 nan 0.000 0.477 172 L N 1.857 123.054 121.223 -0.044 0.000 2.109 172 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 172 L C 2.135 178.983 176.870 -0.037 0.000 1.086 172 L CA 1.782 56.581 54.840 -0.069 0.000 0.760 172 L CB -1.331 40.587 42.059 -0.236 0.000 0.910 172 L HN 0.198 nan 8.230 nan 0.000 0.437 173 T N -0.896 113.589 114.554 -0.114 0.000 2.915 173 T HA -0.171 4.178 4.350 -0.000 0.000 0.269 173 T C 1.784 176.460 174.700 -0.041 0.000 1.071 173 T CA 1.365 63.352 62.100 -0.188 0.000 1.132 173 T CB -0.107 68.513 68.868 -0.414 0.000 0.878 173 T HN 0.470 nan 8.240 nan 0.000 0.479 174 Q N 0.473 120.276 119.800 0.005 0.000 2.123 174 Q HA 0.090 4.430 4.340 -0.000 0.000 0.199 174 Q C 2.733 178.805 176.000 0.120 0.000 0.966 174 Q CA 1.221 57.059 55.803 0.059 0.000 0.845 174 Q CB -0.220 28.556 28.738 0.064 0.000 0.907 174 Q HN 0.558 nan 8.270 nan 0.000 0.439 175 A N 0.760 123.665 122.820 0.142 0.000 1.897 175 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 175 A C 2.000 179.808 177.584 0.373 0.000 1.181 175 A CA 0.809 52.984 52.037 0.230 0.000 0.620 175 A CB -0.483 18.641 19.000 0.207 0.000 0.821 175 A HN 0.259 nan 8.150 nan 0.000 0.443 176 L N -0.699 120.717 121.223 0.320 0.000 2.217 176 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 176 L C 2.788 179.938 176.870 0.467 0.000 1.107 176 L CA 0.708 55.780 54.840 0.386 0.000 0.783 176 L CB -0.348 41.925 42.059 0.357 0.000 0.919 176 L HN 0.431 nan 8.230 nan 0.000 0.442 177 A N -0.012 123.046 122.820 0.397 0.000 2.216 177 A HA -0.130 4.189 4.320 -0.000 0.000 0.214 177 A C 1.849 179.560 177.584 0.212 0.000 1.160 177 A CA 0.940 53.165 52.037 0.313 0.000 0.725 177 A CB -0.314 18.817 19.000 0.217 0.000 0.784 177 A HN 0.365 nan 8.150 nan 0.000 0.472 178 K N -1.065 119.463 120.400 0.212 0.000 2.437 178 K HA 0.301 4.620 4.320 -0.000 0.000 0.198 178 K C -0.906 175.508 176.600 -0.310 0.000 1.024 178 K CA -0.008 56.258 56.287 -0.036 0.000 1.148 178 K CB 0.098 32.507 32.500 -0.151 0.000 0.860 178 K HN 0.489 nan 8.250 nan 0.000 0.515 179 F N 0.328 120.308 119.950 0.051 0.000 2.631 179 F HA 0.275 4.802 4.527 -0.000 0.000 0.328 179 F C 0.280 176.087 175.800 0.011 0.000 1.067 179 F CA -1.488 56.529 58.000 0.028 0.000 0.969 179 F CB 1.038 40.051 39.000 0.022 0.000 1.332 179 F HN -0.176 nan 8.300 nan 0.000 0.490 180 D N 0.022 120.532 120.400 0.183 0.000 2.304 180 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 180 D C 0.881 177.205 176.300 0.040 0.000 1.089 180 D CA 0.655 54.704 54.000 0.081 0.000 0.910 180 D CB 1.136 41.971 40.800 0.059 0.000 1.199 180 D HN 0.831 nan 8.370 nan 0.000 0.426 181 G N 1.737 110.536 108.800 -0.001 0.000 2.321 181 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.287 181 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.287 181 G C 0.038 174.851 174.900 -0.146 0.000 1.018 181 G CA -0.064 45.002 45.100 -0.057 0.000 0.855 181 G HN 0.454 nan 8.290 nan 0.000 0.507 182 N N -0.227 118.357 118.700 -0.194 0.000 2.472 182 N HA 0.484 5.224 4.740 -0.000 0.000 0.277 182 N C 0.343 175.488 175.510 -0.609 0.000 1.081 182 N CA -0.382 52.417 53.050 -0.419 0.000 0.973 182 N CB 1.350 39.555 38.487 -0.470 0.000 1.105 182 N HN 0.424 nan 8.380 nan 0.000 0.470 183 R N 1.922 122.005 120.500 -0.696 0.000 2.368 183 R HA 0.451 4.790 4.340 -0.000 0.000 0.302 183 R C -1.330 174.523 176.300 -0.744 0.000 1.002 183 R CA -0.216 55.484 56.100 -0.666 0.000 0.929 183 R CB 0.257 30.129 30.300 -0.713 0.000 1.073 183 R HN 0.398 nan 8.270 nan 0.000 0.464 184 F N 4.156 123.843 119.950 -0.438 0.000 2.495 184 F HA 0.441 4.968 4.527 -0.000 0.000 0.327 184 F C -0.778 174.583 175.800 -0.732 0.000 1.103 184 F CA -0.682 57.046 58.000 -0.453 0.000 0.949 184 F CB 1.584 40.338 39.000 -0.410 0.000 1.142 184 F HN 0.419 nan 8.300 nan 0.000 0.457 185 Y N 2.785 122.922 120.300 -0.271 0.000 2.326 185 Y HA 0.427 4.977 4.550 -0.000 0.000 0.329 185 Y C -0.924 174.866 175.900 -0.183 0.000 0.973 185 Y CA -1.397 56.598 58.100 -0.176 0.000 1.162 185 Y CB 0.994 39.429 38.460 -0.043 0.000 1.147 185 Y HN 0.391 nan 8.280 nan 0.000 0.456 186 F N 4.590 124.738 119.950 0.330 0.000 2.405 186 F HA 0.551 5.078 4.527 -0.000 0.000 0.355 186 F C -0.407 175.444 175.800 0.086 0.000 1.121 186 F CA -0.865 57.221 58.000 0.142 0.000 1.112 186 F CB 0.838 39.862 39.000 0.041 0.000 1.126 186 F HN 0.236 nan 8.300 nan 0.000 0.481 187 I N 3.835 124.509 120.570 0.173 0.000 2.437 187 I HA 0.560 4.730 4.170 -0.000 0.000 0.279 187 I C -0.328 175.711 176.117 -0.131 0.000 1.028 187 I CA -0.174 61.041 61.300 -0.141 0.000 1.142 187 I CB 1.340 39.106 38.000 -0.390 0.000 1.266 187 I HN 0.622 nan 8.210 nan 0.000 0.461 188 A N 6.599 129.468 122.820 0.082 0.000 2.539 188 A HA 0.950 5.270 4.320 -0.000 0.000 0.296 188 A C -2.895 174.966 177.584 0.462 0.000 1.073 188 A CA -1.717 50.498 52.037 0.296 0.000 0.700 188 A CB 1.199 20.279 19.000 0.133 0.000 1.296 188 A HN 0.365 nan 8.150 nan 0.000 0.405 189 P HA 0.061 nan 4.420 nan 0.000 0.264 189 P C -0.232 177.152 177.300 0.139 0.000 1.183 189 P CA 0.398 63.616 63.100 0.196 0.000 0.763 189 P CB 0.543 32.287 31.700 0.073 0.000 0.807 190 D N 2.710 123.175 120.400 0.109 0.000 2.144 190 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 190 D C 1.559 177.879 176.300 0.034 0.000 0.984 190 D CA 1.480 55.521 54.000 0.068 0.000 0.834 190 D CB -1.227 39.610 40.800 0.063 0.000 0.955 190 D HN 0.339 nan 8.370 nan 0.000 0.465 191 A N -0.227 122.614 122.820 0.036 0.000 2.259 191 A HA 0.102 4.422 4.320 -0.000 0.000 0.212 191 A C 1.397 178.983 177.584 0.004 0.000 1.178 191 A CA 0.447 52.498 52.037 0.023 0.000 0.734 191 A CB -0.579 18.447 19.000 0.044 0.000 0.774 191 A HN 0.343 nan 8.150 nan 0.000 0.481 192 L N -0.444 120.782 121.223 0.005 0.000 3.186 192 L HA 0.359 4.699 4.340 -0.000 0.000 0.292 192 L C 0.649 177.486 176.870 -0.054 0.000 1.303 192 L CA -0.511 54.309 54.840 -0.033 0.000 0.940 192 L CB 0.358 42.445 42.059 0.047 0.000 1.358 192 L HN 0.314 nan 8.230 nan 0.000 0.581 193 A N 0.404 123.180 122.820 -0.073 0.000 2.313 193 A HA 0.440 4.760 4.320 -0.000 0.000 0.261 193 A C 0.136 177.598 177.584 -0.204 0.000 1.090 193 A CA -0.412 51.565 52.037 -0.100 0.000 0.807 193 A CB 0.385 19.345 19.000 -0.067 0.000 1.055 193 A HN 0.304 nan 8.150 nan 0.000 0.492 194 M N 2.252 121.677 119.600 -0.291 0.000 2.260 194 M HA 0.197 4.677 4.480 -0.000 0.000 0.348 194 M C -1.988 174.041 176.300 -0.453 0.000 1.342 194 M CA -1.825 53.201 55.300 -0.457 0.000 1.040 194 M CB -0.122 32.023 32.600 -0.759 0.000 1.810 194 M HN 0.382 nan 8.290 nan 0.000 0.453 195 P HA -0.009 nan 4.420 nan 0.000 0.264 195 P C -0.241 176.689 177.300 -0.617 0.000 1.193 195 P CA 0.174 62.885 63.100 -0.649 0.000 0.763 195 P CB 0.526 31.564 31.700 -1.104 0.000 0.810 196 E N 2.976 122.959 120.200 -0.361 0.000 2.171 196 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 196 E C 1.697 178.172 176.600 -0.209 0.000 0.997 196 E CA 1.615 57.877 56.400 -0.230 0.000 0.810 196 E CB -0.851 28.798 29.700 -0.085 0.000 0.738 196 E HN 0.620 nan 8.360 nan 0.000 0.467 197 Y N -0.977 119.236 120.300 -0.146 0.000 2.207 197 Y HA -0.116 4.434 4.550 -0.000 0.000 0.287 197 Y C 1.893 177.706 175.900 -0.144 0.000 1.156 197 Y CA 1.085 59.109 58.100 -0.126 0.000 1.182 197 Y CB -0.776 37.608 38.460 -0.126 0.000 0.979 197 Y HN 0.016 nan 8.280 nan 0.000 0.521 198 I N 0.178 120.491 120.570 -0.428 0.000 2.353 198 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 198 I C 2.417 178.369 176.117 -0.275 0.000 1.119 198 I CA 0.821 61.948 61.300 -0.288 0.000 1.417 198 I CB -0.293 37.436 38.000 -0.452 0.000 1.078 198 I HN 0.254 nan 8.210 nan 0.000 0.421 199 L N 0.308 121.304 121.223 -0.378 0.000 2.012 199 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 199 L C 2.191 179.030 176.870 -0.052 0.000 1.073 199 L CA 1.362 55.983 54.840 -0.364 0.000 0.748 199 L CB -0.832 40.963 42.059 -0.439 0.000 0.891 199 L HN 0.278 nan 8.230 nan 0.000 0.431 200 D N -0.246 120.148 120.400 -0.010 0.000 2.133 200 D HA -0.254 4.386 4.640 -0.000 0.000 0.195 200 D C 2.123 178.464 176.300 0.069 0.000 0.997 200 D CA 1.292 55.328 54.000 0.061 0.000 0.840 200 D CB -0.198 40.632 40.800 0.049 0.000 0.947 200 D HN 0.221 nan 8.370 nan 0.000 0.452 201 M N 0.403 120.027 119.600 0.040 0.000 2.117 201 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 201 M C 2.069 178.414 176.300 0.075 0.000 1.065 201 M CA 1.041 56.370 55.300 0.049 0.000 1.114 201 M CB -0.418 32.203 32.600 0.034 0.000 1.361 201 M HN 0.023 nan 8.290 nan 0.000 0.408 202 L N 0.047 121.314 121.223 0.074 0.000 2.046 202 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 202 L C 2.087 179.103 176.870 0.243 0.000 1.077 202 L CA 1.334 56.274 54.840 0.167 0.000 0.747 202 L CB -0.898 41.253 42.059 0.154 0.000 0.896 202 L HN 0.262 nan 8.230 nan 0.000 0.432 203 D N -0.283 120.271 120.400 0.257 0.000 2.084 203 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 203 D C 2.061 178.432 176.300 0.118 0.000 0.985 203 D CA 1.078 55.199 54.000 0.202 0.000 0.826 203 D CB -0.218 40.708 40.800 0.210 0.000 0.978 203 D HN 0.268 nan 8.370 nan 0.000 0.456 204 E N 1.218 121.474 120.200 0.093 0.000 2.219 204 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 204 E C 1.061 177.697 176.600 0.061 0.000 0.998 204 E CA 1.072 57.511 56.400 0.065 0.000 0.818 204 E CB 0.046 29.778 29.700 0.054 0.000 0.741 204 E HN 0.209 nan 8.360 nan 0.000 0.477 205 K N -0.819 119.627 120.400 0.077 0.000 2.404 205 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 205 K C 0.737 177.381 176.600 0.072 0.000 1.023 205 K CA 0.444 56.774 56.287 0.071 0.000 1.094 205 K CB 0.383 32.934 32.500 0.084 0.000 0.841 205 K HN 0.242 nan 8.250 nan 0.000 0.523 206 G N 2.357 111.203 108.800 0.078 0.000 2.314 206 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.292 206 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.292 206 G C -0.088 174.853 174.900 0.067 0.000 1.059 206 G CA 0.027 45.164 45.100 0.060 0.000 0.982 206 G HN 0.243 nan 8.290 nan 0.000 0.505 207 I N 0.435 121.080 120.570 0.124 0.000 2.488 207 I HA 0.582 4.752 4.170 -0.000 0.000 0.299 207 I C 0.890 177.091 176.117 0.141 0.000 0.984 207 I CA -0.597 60.790 61.300 0.145 0.000 1.250 207 I CB 1.757 39.905 38.000 0.246 0.000 1.389 207 I HN 0.336 nan 8.210 nan 0.000 0.488 208 A N 7.575 130.423 122.820 0.046 0.000 2.276 208 A HA 0.509 4.829 4.320 -0.000 0.000 0.300 208 A C -0.740 176.862 177.584 0.030 0.000 1.235 208 A CA -0.458 51.553 52.037 -0.043 0.000 0.867 208 A CB 0.213 19.133 19.000 -0.134 0.000 1.137 208 A HN 0.793 nan 8.150 nan 0.000 0.527 209 W N 1.309 122.554 121.300 -0.092 0.000 2.967 209 W HA 0.805 5.465 4.660 -0.000 0.000 0.342 209 W C -0.584 175.822 176.519 -0.190 0.000 1.162 209 W CA -0.493 56.742 57.345 -0.183 0.000 1.085 209 W CB 1.001 30.424 29.460 -0.062 0.000 1.460 209 W HN 1.112 nan 8.180 nan 0.000 0.584 210 S N 0.066 115.893 115.700 0.212 0.000 2.578 210 S HA 0.660 5.130 4.470 -0.000 0.000 0.272 210 S C -1.435 173.244 174.600 0.132 0.000 1.145 210 S CA -1.075 57.210 58.200 0.141 0.000 0.835 210 S CB 1.600 64.863 63.200 0.105 0.000 1.104 210 S HN 0.529 nan 8.310 nan 0.000 0.458 211 L N 2.007 123.171 121.223 -0.098 0.000 2.334 211 L HA 0.720 5.060 4.340 -0.000 0.000 0.272 211 L C -0.493 175.925 176.870 -0.754 0.000 1.020 211 L CA -0.761 54.002 54.840 -0.127 0.000 0.812 211 L CB 1.174 43.268 42.059 0.059 0.000 1.264 211 L HN 0.723 nan 8.230 nan 0.000 0.439 212 H N 0.488 119.622 119.070 0.106 0.000 3.026 212 H HA 0.113 4.669 4.556 -0.000 0.000 0.352 212 H C -0.120 175.221 175.328 0.022 0.000 1.090 212 H CA -0.559 55.525 56.048 0.060 0.000 1.268 212 H CB 2.313 32.097 29.762 0.038 0.000 1.816 212 H HN 0.524 nan 8.280 nan 0.000 0.518 213 S N 1.497 117.270 115.700 0.123 0.000 2.515 213 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 213 S C 0.828 175.560 174.600 0.221 0.000 0.987 213 S CA 0.917 59.230 58.200 0.188 0.000 0.936 213 S CB 0.179 63.483 63.200 0.174 0.000 0.766 213 S HN 0.614 nan 8.310 nan 0.000 0.528 214 S N -1.215 114.544 115.700 0.098 0.000 2.607 214 S HA 0.548 5.018 4.470 -0.000 0.000 0.273 214 S C 0.400 174.989 174.600 -0.017 0.000 1.148 214 S CA -0.729 57.525 58.200 0.090 0.000 0.833 214 S CB 0.788 64.057 63.200 0.115 0.000 1.130 214 S HN 0.148 nan 8.310 nan 0.000 0.470 215 I N 1.712 122.278 120.570 -0.007 0.000 2.867 215 I HA 0.108 4.278 4.170 -0.000 0.000 0.265 215 I C 1.867 177.967 176.117 -0.029 0.000 1.162 215 I CA 0.478 61.755 61.300 -0.039 0.000 1.471 215 I CB -0.114 37.889 38.000 0.005 0.000 1.123 215 I HN 0.653 nan 8.210 nan 0.000 0.440 216 E N 1.299 121.509 120.200 0.018 0.000 2.204 216 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 216 E C 1.668 178.253 176.600 -0.024 0.000 0.989 216 E CA 1.051 57.463 56.400 0.020 0.000 0.824 216 E CB -0.115 29.622 29.700 0.062 0.000 0.756 216 E HN 0.569 nan 8.360 nan 0.000 0.477 217 E N 0.225 120.410 120.200 -0.025 0.000 2.511 217 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 217 E C 1.128 177.624 176.600 -0.173 0.000 1.066 217 E CA 0.904 57.273 56.400 -0.053 0.000 0.871 217 E CB 0.370 30.084 29.700 0.023 0.000 0.863 217 E HN 0.292 nan 8.360 nan 0.000 0.520 218 V N -3.934 115.835 119.914 -0.242 0.000 3.411 218 V HA 0.212 4.332 4.120 -0.000 0.000 0.287 218 V C 1.769 177.656 176.094 -0.346 0.000 1.543 218 V CA -0.002 62.048 62.300 -0.417 0.000 1.028 218 V CB 0.389 31.825 31.823 -0.646 0.000 0.840 218 V HN 0.066 nan 8.190 nan 0.000 0.435 219 M N 3.022 122.486 119.600 -0.226 0.000 2.106 219 M HA -0.002 4.478 4.480 -0.000 0.000 0.259 219 M C 2.025 178.196 176.300 -0.215 0.000 1.068 219 M CA 2.647 57.831 55.300 -0.194 0.000 1.100 219 M CB -0.658 31.861 32.600 -0.136 0.000 1.351 219 M HN 0.504 nan 8.290 nan 0.000 0.404 220 A N -1.445 121.248 122.820 -0.212 0.000 2.066 220 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 220 A C 2.055 179.512 177.584 -0.212 0.000 1.157 220 A CA 1.399 53.316 52.037 -0.200 0.000 0.670 220 A CB -0.506 18.389 19.000 -0.176 0.000 0.804 220 A HN 0.546 nan 8.150 nan 0.000 0.453 221 E N -0.158 119.887 120.200 -0.259 0.000 2.481 221 E HA 0.117 4.467 4.350 -0.000 0.000 0.198 221 E C 0.077 176.504 176.600 -0.287 0.000 1.027 221 E CA 0.306 56.534 56.400 -0.286 0.000 0.900 221 E CB 0.676 30.224 29.700 -0.253 0.000 0.993 221 E HN 0.475 nan 8.360 nan 0.000 0.482 222 V N -1.240 118.523 119.914 -0.252 0.000 2.612 222 V HA 0.350 4.470 4.120 -0.000 0.000 0.301 222 V C 0.702 176.745 176.094 -0.085 0.000 1.046 222 V CA -0.615 61.601 62.300 -0.141 0.000 0.946 222 V CB 1.928 33.642 31.823 -0.182 0.000 1.003 222 V HN -0.197 nan 8.190 nan 0.000 0.459 223 D N 1.889 122.288 120.400 -0.001 0.000 2.259 223 D HA 0.281 4.921 4.640 -0.000 0.000 0.216 223 D C 0.104 176.396 176.300 -0.013 0.000 0.961 223 D CA 1.291 55.282 54.000 -0.014 0.000 0.878 223 D CB 0.847 41.657 40.800 0.018 0.000 1.009 223 D HN 0.534 nan 8.370 nan 0.000 0.490 224 I N 0.664 121.248 120.570 0.023 0.000 2.647 224 I HA 0.209 4.379 4.170 -0.000 0.000 0.295 224 I C -1.419 174.746 176.117 0.081 0.000 1.078 224 I CA -0.791 60.544 61.300 0.059 0.000 1.048 224 I CB 2.977 41.034 38.000 0.094 0.000 1.239 224 I HN -0.258 nan 8.210 nan 0.000 0.421 225 L N 7.471 128.751 121.223 0.095 0.000 2.301 225 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 225 L C -1.520 175.466 176.870 0.194 0.000 1.022 225 L CA -0.274 54.629 54.840 0.105 0.000 0.854 225 L CB 0.490 42.574 42.059 0.042 0.000 1.226 225 L HN 0.487 nan 8.230 nan 0.000 0.429 226 Y N 5.967 126.311 120.300 0.074 0.000 2.535 226 Y HA 0.425 4.975 4.550 -0.000 0.000 0.349 226 Y C -0.108 175.800 175.900 0.014 0.000 0.992 226 Y CA -0.690 57.445 58.100 0.059 0.000 1.248 226 Y CB 0.473 38.978 38.460 0.074 0.000 1.124 226 Y HN 0.460 nan 8.280 nan 0.000 0.520 227 M N 4.944 124.486 119.600 -0.098 0.000 2.217 227 M HA 0.196 4.676 4.480 -0.000 0.000 0.354 227 M C 0.309 176.342 176.300 -0.445 0.000 1.225 227 M CA 0.150 55.372 55.300 -0.130 0.000 1.137 227 M CB 0.729 33.329 32.600 -0.000 0.000 1.576 227 M HN 0.690 nan 8.290 nan 0.000 0.461 228 T N 0.600 115.015 114.554 -0.233 0.000 2.910 228 T HA 0.690 5.040 4.350 -0.000 0.000 0.287 228 T C -0.260 174.397 174.700 -0.072 0.000 1.050 228 T CA -1.131 60.795 62.100 -0.290 0.000 1.011 228 T CB 2.339 71.176 68.868 -0.052 0.000 1.195 228 T HN 0.694 nan 8.240 nan 0.000 0.540 229 R N 0.504 121.008 120.500 0.008 0.000 2.428 229 R HA 0.537 4.877 4.340 -0.000 0.000 0.294 229 R C -0.811 175.532 176.300 0.072 0.000 1.000 229 R CA -0.681 55.475 56.100 0.094 0.000 0.960 229 R CB 0.922 31.297 30.300 0.126 0.000 1.076 229 R HN 0.576 nan 8.270 nan 0.000 0.475 230 V N 5.988 125.941 119.914 0.066 0.000 2.409 230 V HA -0.033 4.087 4.120 -0.000 0.000 0.270 230 V C 0.304 176.425 176.094 0.044 0.000 1.019 230 V CA 0.204 62.542 62.300 0.064 0.000 1.066 230 V CB 0.801 32.645 31.823 0.035 0.000 1.021 230 V HN 0.705 nan 8.190 nan 0.000 0.476 231 Q N 4.696 124.537 119.800 0.069 0.000 2.580 231 Q HA 0.042 4.382 4.340 -0.000 0.000 0.232 231 Q C 1.108 177.066 176.000 -0.070 0.000 1.326 231 Q CA 0.050 55.860 55.803 0.012 0.000 0.887 231 Q CB -0.042 28.719 28.738 0.038 0.000 1.617 231 Q HN 0.621 nan 8.270 nan 0.000 0.554 232 K N 1.887 122.243 120.400 -0.073 0.000 2.020 232 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 232 K C 1.796 178.316 176.600 -0.133 0.000 1.050 232 K CA 1.736 57.947 56.287 -0.127 0.000 0.929 232 K CB 0.195 32.620 32.500 -0.124 0.000 0.714 232 K HN 0.538 nan 8.250 nan 0.000 0.443 233 E N 0.589 120.730 120.200 -0.097 0.000 2.333 233 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 233 E C 1.324 177.849 176.600 -0.125 0.000 1.007 233 E CA 1.190 57.541 56.400 -0.082 0.000 0.845 233 E CB -0.035 29.635 29.700 -0.050 0.000 0.766 233 E HN 0.320 nan 8.360 nan 0.000 0.507 234 R N 0.262 120.627 120.500 -0.225 0.000 2.290 234 R HA 0.315 4.654 4.340 -0.000 0.000 0.197 234 R C 0.774 176.713 176.300 -0.602 0.000 0.913 234 R CA -0.217 55.637 56.100 -0.410 0.000 1.040 234 R CB 0.316 30.305 30.300 -0.518 0.000 0.992 234 R HN 0.101 nan 8.270 nan 0.000 0.500 235 L N 1.835 122.835 121.223 -0.373 0.000 2.461 235 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 235 L C 0.189 177.096 176.870 0.061 0.000 1.197 235 L CA -0.168 54.579 54.840 -0.156 0.000 0.836 235 L CB 0.276 42.350 42.059 0.025 0.000 1.105 235 L HN 0.012 nan 8.230 nan 0.000 0.477 236 D N 2.959 123.443 120.400 0.140 0.000 2.264 236 D HA 0.195 4.835 4.640 -0.000 0.000 0.249 236 D C -1.692 174.696 176.300 0.147 0.000 1.070 236 D CA -1.665 52.413 54.000 0.129 0.000 0.912 236 D CB 1.631 42.499 40.800 0.114 0.000 1.193 236 D HN 0.128 nan 8.370 nan 0.000 0.427 237 P HA -0.276 nan 4.420 nan 0.000 0.226 237 P C 1.001 178.175 177.300 -0.210 0.000 1.154 237 P CA 1.834 64.659 63.100 -0.458 0.000 0.918 237 P CB 0.126 31.638 31.700 -0.312 0.000 0.790 238 S N -1.065 114.615 115.700 -0.034 0.000 2.399 238 S HA -0.186 4.283 4.470 -0.000 0.000 0.231 238 S C 1.510 176.172 174.600 0.103 0.000 1.022 238 S CA 1.338 59.554 58.200 0.026 0.000 0.983 238 S CB -0.761 62.463 63.200 0.040 0.000 0.803 238 S HN 0.436 nan 8.310 nan 0.000 0.480 239 E N -0.232 120.079 120.200 0.185 0.000 2.502 239 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 239 E C 0.804 177.577 176.600 0.289 0.000 1.062 239 E CA -0.004 56.528 56.400 0.221 0.000 0.867 239 E CB -0.175 29.673 29.700 0.246 0.000 0.888 239 E HN 0.630 nan 8.360 nan 0.000 0.510 240 Y N 0.392 120.710 120.300 0.029 0.000 2.465 240 Y HA -0.241 4.309 4.550 -0.000 0.000 0.289 240 Y C 2.304 178.212 175.900 0.014 0.000 1.150 240 Y CA 0.188 58.298 58.100 0.018 0.000 1.293 240 Y CB 0.033 38.499 38.460 0.011 0.000 0.977 240 Y HN 0.149 nan 8.280 nan 0.000 0.556 241 A N -0.027 122.894 122.820 0.169 0.000 2.225 241 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 241 A C 1.273 178.887 177.584 0.050 0.000 1.164 241 A CA 1.648 53.737 52.037 0.086 0.000 0.710 241 A CB -0.630 18.409 19.000 0.066 0.000 0.780 241 A HN 0.631 nan 8.150 nan 0.000 0.473 242 N N -1.740 116.990 118.700 0.050 0.000 2.170 242 N HA 0.157 4.897 4.740 -0.000 0.000 0.222 242 N C 0.817 176.320 175.510 -0.012 0.000 1.218 242 N CA -0.002 53.061 53.050 0.021 0.000 0.889 242 N CB 0.872 39.392 38.487 0.055 0.000 1.083 242 N HN 0.132 nan 8.380 nan 0.000 0.520 243 V N 1.266 121.146 119.914 -0.056 0.000 2.407 243 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 243 V C 0.866 176.926 176.094 -0.057 0.000 1.055 243 V CA 1.533 63.777 62.300 -0.094 0.000 1.049 243 V CB -0.190 31.524 31.823 -0.181 0.000 0.662 243 V HN 0.245 nan 8.190 nan 0.000 0.455 244 K N 0.464 120.835 120.400 -0.047 0.000 2.205 244 K HA 0.537 4.857 4.320 -0.000 0.000 0.279 244 K C 0.088 176.661 176.600 -0.044 0.000 1.027 244 K CA -0.100 56.163 56.287 -0.040 0.000 0.932 244 K CB 1.262 33.739 32.500 -0.038 0.000 1.032 244 K HN 0.339 nan 8.250 nan 0.000 0.466 245 A N 2.368 125.169 122.820 -0.032 0.000 2.511 245 A HA -0.060 4.260 4.320 -0.000 0.000 0.242 245 A C 1.081 178.604 177.584 -0.101 0.000 1.069 245 A CA 0.083 52.099 52.037 -0.034 0.000 0.763 245 A CB 0.467 19.473 19.000 0.011 0.000 1.001 245 A HN 0.966 nan 8.150 nan 0.000 0.498 246 Q N 1.210 120.876 119.800 -0.224 0.000 2.123 246 Q HA 0.087 4.427 4.340 -0.000 0.000 0.196 246 Q C -0.797 174.915 176.000 -0.479 0.000 0.958 246 Q CA 1.034 56.529 55.803 -0.513 0.000 0.841 246 Q CB 0.082 28.218 28.738 -1.004 0.000 0.915 246 Q HN 0.748 nan 8.270 nan 0.000 0.455 247 F N 0.414 120.389 119.950 0.042 0.000 2.427 247 F HA 0.482 5.009 4.527 -0.000 0.000 0.348 247 F C -0.950 174.873 175.800 0.038 0.000 1.125 247 F CA -1.145 56.882 58.000 0.044 0.000 0.989 247 F CB 1.783 40.818 39.000 0.058 0.000 1.165 247 F HN -0.317 nan 8.300 nan 0.000 0.442 248 V N 5.027 125.041 119.914 0.167 0.000 2.376 248 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 248 V C -0.534 175.615 176.094 0.092 0.000 1.015 248 V CA -0.686 61.673 62.300 0.099 0.000 0.834 248 V CB 1.642 33.498 31.823 0.055 0.000 1.001 248 V HN 0.567 nan 8.190 nan 0.000 0.428 249 L N 7.544 128.817 121.223 0.083 0.000 2.361 249 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 249 L C 0.371 177.280 176.870 0.066 0.000 1.113 249 L CA 0.709 55.596 54.840 0.077 0.000 0.849 249 L CB 0.159 42.266 42.059 0.080 0.000 1.155 249 L HN 0.549 nan 8.230 nan 0.000 0.452 250 R N 3.607 124.146 120.500 0.066 0.000 2.778 250 R HA 0.547 4.887 4.340 -0.000 0.000 0.277 250 R C 0.844 177.186 176.300 0.069 0.000 0.977 250 R CA -0.223 55.913 56.100 0.059 0.000 0.950 250 R CB 1.491 31.817 30.300 0.044 0.000 1.165 250 R HN 0.766 nan 8.270 nan 0.000 0.474 251 A N 1.096 123.958 122.820 0.071 0.000 1.978 251 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 251 A C 2.016 179.646 177.584 0.077 0.000 1.170 251 A CA 2.272 54.359 52.037 0.084 0.000 0.636 251 A CB -0.585 18.459 19.000 0.074 0.000 0.810 251 A HN 0.830 nan 8.150 nan 0.000 0.448 252 S N 0.354 116.081 115.700 0.046 0.000 2.419 252 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 252 S C 1.240 175.858 174.600 0.031 0.000 1.016 252 S CA 1.365 59.573 58.200 0.013 0.000 0.974 252 S CB -0.471 62.712 63.200 -0.028 0.000 0.786 252 S HN 0.588 nan 8.310 nan 0.000 0.492 253 D N 1.994 122.437 120.400 0.071 0.000 2.224 253 D HA 0.066 4.706 4.640 -0.000 0.000 0.205 253 D C 1.680 178.097 176.300 0.195 0.000 0.965 253 D CA 0.588 54.663 54.000 0.126 0.000 0.852 253 D CB -0.403 40.449 40.800 0.086 0.000 0.947 253 D HN 0.414 nan 8.370 nan 0.000 0.494 254 L N 1.933 123.238 121.223 0.136 0.000 2.642 254 L HA -0.120 4.220 4.340 -0.000 0.000 0.236 254 L C 2.357 179.312 176.870 0.143 0.000 1.169 254 L CA 0.266 55.163 54.840 0.094 0.000 0.851 254 L CB -0.718 41.427 42.059 0.143 0.000 0.968 254 L HN 0.219 nan 8.230 nan 0.000 0.453 255 H N 1.036 120.120 119.070 0.023 0.000 2.353 255 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 255 H C 0.895 176.230 175.328 0.012 0.000 1.103 255 H CA 1.763 57.826 56.048 0.025 0.000 1.293 255 H CB -0.696 29.075 29.762 0.016 0.000 1.372 255 H HN 0.476 nan 8.280 nan 0.000 0.501 256 N N 1.484 119.910 118.700 -0.457 0.000 2.451 256 N HA 0.345 5.085 4.740 -0.000 0.000 0.264 256 N C -0.287 175.089 175.510 -0.223 0.000 1.167 256 N CA 0.230 53.036 53.050 -0.407 0.000 0.898 256 N CB 0.138 38.274 38.487 -0.586 0.000 1.176 256 N HN 0.519 nan 8.380 nan 0.000 0.507 257 A N 0.731 123.470 122.820 -0.135 0.000 2.327 257 A HA 0.298 4.618 4.320 -0.000 0.000 0.283 257 A C 0.537 178.055 177.584 -0.109 0.000 1.127 257 A CA -0.649 51.281 52.037 -0.179 0.000 0.810 257 A CB 0.844 19.619 19.000 -0.375 0.000 1.066 257 A HN 0.176 nan 8.150 nan 0.000 0.492 258 K N 1.408 121.732 120.400 -0.127 0.000 2.489 258 K HA 0.085 4.405 4.320 -0.000 0.000 0.278 258 K C 1.357 177.969 176.600 0.020 0.000 1.000 258 K CA 0.584 56.829 56.287 -0.071 0.000 1.012 258 K CB 0.642 33.088 32.500 -0.091 0.000 0.903 258 K HN 0.769 nan 8.250 nan 0.000 0.485 259 A N 3.493 126.337 122.820 0.040 0.000 2.024 259 A HA -0.211 4.108 4.320 -0.000 0.000 0.220 259 A C 1.652 179.281 177.584 0.074 0.000 1.164 259 A CA 1.840 53.929 52.037 0.087 0.000 0.643 259 A CB -0.468 18.537 19.000 0.008 0.000 0.806 259 A HN 0.905 nan 8.150 nan 0.000 0.451 260 N N -0.953 117.751 118.700 0.007 0.000 2.463 260 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 260 N C 0.833 176.320 175.510 -0.039 0.000 1.078 260 N CA 0.198 53.221 53.050 -0.044 0.000 0.902 260 N CB -0.310 38.137 38.487 -0.067 0.000 0.970 260 N HN 0.419 nan 8.380 nan 0.000 0.451 261 M N 1.576 121.177 119.600 0.002 0.000 2.252 261 M HA 0.080 4.560 4.480 -0.000 0.000 0.348 261 M C -0.784 175.537 176.300 0.034 0.000 1.334 261 M CA 0.447 55.719 55.300 -0.046 0.000 1.071 261 M CB 0.375 32.864 32.600 -0.185 0.000 1.763 261 M HN -0.121 nan 8.290 nan 0.000 0.452 262 K N 3.193 123.585 120.400 -0.014 0.000 2.270 262 K HA 0.511 4.831 4.320 -0.000 0.000 0.255 262 K C -1.297 175.353 176.600 0.084 0.000 0.936 262 K CA -0.508 55.796 56.287 0.029 0.000 0.809 262 K CB 1.962 34.421 32.500 -0.069 0.000 1.131 262 K HN 0.499 nan 8.250 nan 0.000 0.427 263 V N 5.420 125.424 119.914 0.150 0.000 2.353 263 V HA 0.317 4.436 4.120 -0.000 0.000 0.264 263 V C -0.083 176.160 176.094 0.249 0.000 1.049 263 V CA -0.668 61.746 62.300 0.190 0.000 0.896 263 V CB -0.177 31.801 31.823 0.257 0.000 1.025 263 V HN 0.531 nan 8.190 nan 0.000 0.475 264 L N 4.547 125.886 121.223 0.192 0.000 2.344 264 L HA 0.699 5.039 4.340 -0.000 0.000 0.272 264 L C -0.259 176.554 176.870 -0.094 0.000 1.035 264 L CA -0.588 54.332 54.840 0.133 0.000 0.807 264 L CB 1.661 43.820 42.059 0.167 0.000 1.237 264 L HN 0.604 nan 8.230 nan 0.000 0.442 265 H N 2.293 121.220 119.070 -0.238 0.000 3.042 265 H HA 0.216 4.772 4.556 -0.000 0.000 0.345 265 H C -2.478 172.673 175.328 -0.294 0.000 1.052 265 H CA -1.335 54.474 56.048 -0.399 0.000 1.311 265 H CB 2.994 32.544 29.762 -0.355 0.000 1.810 265 H HN 0.224 nan 8.280 nan 0.000 0.505 266 P HA -0.017 nan 4.420 nan 0.000 0.218 266 P C -0.126 177.288 177.300 0.190 0.000 1.149 266 P CA 0.714 63.842 63.100 0.047 0.000 0.817 266 P CB 0.495 32.237 31.700 0.069 0.000 0.785 267 L N -4.578 116.885 121.223 0.399 0.000 0.584 267 L HA -0.099 4.241 4.340 -0.000 0.000 0.356 267 L C -2.512 174.445 176.870 0.145 0.000 1.004 267 L CA -1.109 53.834 54.840 0.171 0.000 1.223 267 L CB -1.720 40.374 42.059 0.057 0.000 0.012 267 L HN -0.039 nan 8.230 nan 0.000 0.091 268 P HA 0.290 nan 4.420 nan 0.000 0.274 268 P C -1.238 176.027 177.300 -0.058 0.000 1.231 268 P CA -0.383 62.724 63.100 0.010 0.000 0.790 268 P CB 0.682 32.395 31.700 0.021 0.000 0.951 269 R N 1.762 122.128 120.500 -0.223 0.000 2.711 269 R HA 0.531 4.870 4.340 -0.000 0.000 0.284 269 R C -0.799 175.415 176.300 -0.144 0.000 0.968 269 R CA -0.723 55.192 56.100 -0.309 0.000 0.924 269 R CB 0.480 30.299 30.300 -0.802 0.000 1.162 269 R HN 0.251 nan 8.270 nan 0.000 0.465 270 V N 1.237 121.104 119.914 -0.079 0.000 4.825 270 V HA 0.051 4.171 4.120 -0.000 0.000 0.171 270 V C 1.556 177.622 176.094 -0.048 0.000 1.220 270 V CA 0.903 63.175 62.300 -0.046 0.000 1.426 270 V CB -0.072 31.740 31.823 -0.019 0.000 1.936 270 V HN 0.921 nan 8.190 nan 0.000 0.388 271 D N 0.483 120.867 120.400 -0.026 0.000 2.354 271 D HA -0.121 4.519 4.640 -0.000 0.000 0.209 271 D C 1.567 177.861 176.300 -0.011 0.000 1.015 271 D CA 0.768 54.757 54.000 -0.019 0.000 0.867 271 D CB -0.175 40.618 40.800 -0.012 0.000 0.933 271 D HN 0.663 nan 8.370 nan 0.000 0.520 272 E N 1.606 121.805 120.200 -0.001 0.000 2.347 272 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 272 E C 0.827 177.433 176.600 0.010 0.000 1.008 272 E CA 0.283 56.701 56.400 0.030 0.000 0.852 272 E CB 0.019 29.766 29.700 0.077 0.000 0.783 272 E HN 0.405 nan 8.360 nan 0.000 0.505 273 I N 1.691 122.225 120.570 -0.061 0.000 2.410 273 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 273 I C -0.139 175.944 176.117 -0.057 0.000 1.009 273 I CA -1.057 60.196 61.300 -0.078 0.000 1.111 273 I CB 1.746 39.603 38.000 -0.239 0.000 1.262 273 I HN -0.048 nan 8.210 nan 0.000 0.443 274 A N 3.760 126.580 122.820 0.000 0.000 2.462 274 A HA 0.283 4.603 4.320 -0.000 0.000 0.243 274 A C 1.409 179.012 177.584 0.032 0.000 1.076 274 A CA -0.030 52.016 52.037 0.015 0.000 0.773 274 A CB 0.199 19.218 19.000 0.030 0.000 1.010 274 A HN 0.876 nan 8.150 nan 0.000 0.493 275 T N -0.790 113.786 114.554 0.037 0.000 3.025 275 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 275 T C 0.818 175.568 174.700 0.084 0.000 1.126 275 T CA 1.361 63.502 62.100 0.068 0.000 1.105 275 T CB -0.538 68.366 68.868 0.060 0.000 0.884 275 T HN 0.781 nan 8.240 nan 0.000 0.522 276 D N 1.456 121.896 120.400 0.068 0.000 2.310 276 D HA -0.055 4.585 4.640 -0.000 0.000 0.212 276 D C 1.774 178.126 176.300 0.088 0.000 0.965 276 D CA 0.240 54.280 54.000 0.067 0.000 0.879 276 D CB -0.791 40.040 40.800 0.052 0.000 0.921 276 D HN 0.412 nan 8.370 nan 0.000 0.510 277 V N 1.067 121.049 119.914 0.114 0.000 2.667 277 V HA -0.159 3.961 4.120 -0.000 0.000 0.252 277 V C 1.423 177.612 176.094 0.158 0.000 1.065 277 V CA 1.603 63.993 62.300 0.150 0.000 1.083 277 V CB -0.457 31.481 31.823 0.191 0.000 0.692 277 V HN 0.062 nan 8.190 nan 0.000 0.468 278 D N 0.684 121.188 120.400 0.173 0.000 2.178 278 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 278 D C 1.812 178.155 176.300 0.072 0.000 0.980 278 D CA 1.036 55.119 54.000 0.138 0.000 0.842 278 D CB -0.216 40.711 40.800 0.211 0.000 0.948 278 D HN 0.372 nan 8.370 nan 0.000 0.472 279 K N 0.152 120.595 120.400 0.072 0.000 2.469 279 K HA 0.107 4.427 4.320 -0.000 0.000 0.201 279 K C 0.396 177.017 176.600 0.035 0.000 1.028 279 K CA -0.011 56.304 56.287 0.047 0.000 1.170 279 K CB 0.448 32.974 32.500 0.044 0.000 0.874 279 K HN 0.195 nan 8.250 nan 0.000 0.507 280 T N -2.365 112.214 114.554 0.041 0.000 2.944 280 T HA 0.316 4.666 4.350 -0.000 0.000 0.284 280 T C -2.080 172.613 174.700 -0.012 0.000 1.010 280 T CA -2.008 60.104 62.100 0.020 0.000 1.025 280 T CB 1.527 70.438 68.868 0.072 0.000 1.079 280 T HN -0.163 nan 8.240 nan 0.000 0.516 281 P HA 0.160 nan 4.420 nan 0.000 0.255 281 P C 0.224 177.440 177.300 -0.139 0.000 1.427 281 P CA 0.188 63.233 63.100 -0.093 0.000 0.863 281 P CB -0.082 31.528 31.700 -0.149 0.000 1.444 282 H N -0.377 118.737 119.070 0.073 0.000 2.615 282 H HA 0.308 4.864 4.556 -0.000 0.000 0.275 282 H C 0.910 176.291 175.328 0.088 0.000 0.981 282 H CA -0.055 56.028 56.048 0.059 0.000 1.252 282 H CB -0.079 29.708 29.762 0.041 0.000 1.447 282 H HN 0.105 nan 8.280 nan 0.000 0.498 283 A N 0.753 123.652 122.820 0.131 0.000 2.524 283 A HA 0.015 4.335 4.320 -0.000 0.000 0.250 283 A C 0.221 177.716 177.584 -0.148 0.000 1.078 283 A CA 0.127 52.066 52.037 -0.164 0.000 0.761 283 A CB -0.210 18.574 19.000 -0.359 0.000 1.012 283 A HN 0.694 nan 8.150 nan 0.000 0.500 284 W N 3.482 124.464 121.300 -0.529 0.000 1.762 284 W HA 0.074 4.734 4.660 -0.000 0.000 0.260 284 W C 0.042 176.389 176.519 -0.287 0.000 0.846 284 W CA -0.003 57.154 57.345 -0.314 0.000 1.326 284 W CB 0.187 29.573 29.460 -0.124 0.000 1.010 284 W HN 1.069 nan 8.180 nan 0.000 0.482 285 Y N -1.792 118.421 120.300 -0.144 0.000 2.421 285 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 285 Y C 1.618 177.351 175.900 -0.279 0.000 1.136 285 Y CA 0.861 58.821 58.100 -0.233 0.000 1.255 285 Y CB -1.468 36.794 38.460 -0.330 0.000 0.991 285 Y HN -0.213 nan 8.280 nan 0.000 0.552 286 F N 0.455 120.307 119.950 -0.165 0.000 2.569 286 F HA 0.031 4.558 4.527 -0.000 0.000 0.295 286 F C 1.925 177.602 175.800 -0.205 0.000 1.115 286 F CA 0.231 58.155 58.000 -0.127 0.000 1.450 286 F CB -0.508 38.407 39.000 -0.142 0.000 1.107 286 F HN 0.050 nan 8.300 nan 0.000 0.563 287 Q N -0.224 119.414 119.800 -0.271 0.000 2.187 287 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 287 Q C 2.200 178.140 176.000 -0.101 0.000 0.957 287 Q CA 0.948 56.539 55.803 -0.354 0.000 0.857 287 Q CB -0.348 27.793 28.738 -0.995 0.000 0.929 287 Q HN 0.453 nan 8.270 nan 0.000 0.453 288 Q N 0.119 119.891 119.800 -0.047 0.000 2.084 288 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 288 Q C 1.815 177.874 176.000 0.099 0.000 0.978 288 Q CA 1.471 57.338 55.803 0.107 0.000 0.844 288 Q CB -0.134 28.689 28.738 0.142 0.000 0.898 288 Q HN 0.407 nan 8.270 nan 0.000 0.426 289 A N 0.383 123.253 122.820 0.083 0.000 1.930 289 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 289 A C 2.261 179.865 177.584 0.033 0.000 1.175 289 A CA 1.382 53.468 52.037 0.081 0.000 0.627 289 A CB -1.130 17.952 19.000 0.137 0.000 0.815 289 A HN 0.594 nan 8.150 nan 0.000 0.443 290 G N -0.033 108.784 108.800 0.028 0.000 2.418 290 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 290 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 290 G C 1.330 176.214 174.900 -0.026 0.000 1.158 290 G CA 1.040 46.134 45.100 -0.010 0.000 0.771 290 G HN 0.693 nan 8.290 nan 0.000 0.545 291 N N 0.562 119.329 118.700 0.111 0.000 2.585 291 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 291 N C 2.221 177.777 175.510 0.077 0.000 1.102 291 N CA 0.299 53.502 53.050 0.254 0.000 0.920 291 N CB -0.055 38.690 38.487 0.430 0.000 0.963 291 N HN 0.343 nan 8.380 nan 0.000 0.447 292 G N 1.229 110.006 108.800 -0.039 0.000 2.432 292 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 292 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 292 G C 1.383 176.121 174.900 -0.271 0.000 1.135 292 G CA 0.330 45.352 45.100 -0.131 0.000 0.767 292 G HN 0.182 nan 8.290 nan 0.000 0.550 293 I N 0.438 120.772 120.570 -0.394 0.000 2.142 293 I HA -0.088 4.082 4.170 -0.000 0.000 0.240 293 I C 2.536 178.312 176.117 -0.570 0.000 1.078 293 I CA 1.137 62.111 61.300 -0.543 0.000 1.343 293 I CB -1.127 36.431 38.000 -0.735 0.000 1.046 293 I HN 0.093 nan 8.210 nan 0.000 0.405 294 F N 1.270 121.168 119.950 -0.085 0.000 2.146 294 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 294 F C 2.687 178.322 175.800 -0.275 0.000 1.096 294 F CA 0.968 58.862 58.000 -0.177 0.000 1.275 294 F CB -1.513 37.361 39.000 -0.210 0.000 1.008 294 F HN 0.009 nan 8.300 nan 0.000 0.480 295 A N 0.355 123.050 122.820 -0.209 0.000 1.902 295 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 295 A C 2.318 179.816 177.584 -0.144 0.000 1.181 295 A CA 1.574 53.496 52.037 -0.192 0.000 0.623 295 A CB -0.622 18.306 19.000 -0.120 0.000 0.818 295 A HN 0.341 nan 8.150 nan 0.000 0.443 296 R N -0.925 119.444 120.500 -0.217 0.000 2.161 296 R HA -0.006 4.334 4.340 -0.000 0.000 0.213 296 R C 2.349 178.595 176.300 -0.091 0.000 1.055 296 R CA 1.028 56.972 56.100 -0.261 0.000 0.996 296 R CB -0.210 29.665 30.300 -0.709 0.000 0.901 296 R HN 0.657 nan 8.270 nan 0.000 0.456 297 Q N 0.408 120.160 119.800 -0.079 0.000 2.084 297 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 297 Q C 2.211 178.225 176.000 0.024 0.000 0.978 297 Q CA 1.605 57.409 55.803 0.001 0.000 0.844 297 Q CB -0.109 28.645 28.738 0.028 0.000 0.898 297 Q HN 0.342 nan 8.270 nan 0.000 0.426 298 A N 0.556 123.375 122.820 -0.002 0.000 1.972 298 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 298 A C 1.985 179.591 177.584 0.036 0.000 1.169 298 A CA 1.044 53.085 52.037 0.007 0.000 0.635 298 A CB -0.476 18.504 19.000 -0.035 0.000 0.810 298 A HN 0.305 nan 8.150 nan 0.000 0.446 299 L N -0.530 120.720 121.223 0.046 0.000 2.027 299 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 299 L C 2.360 179.298 176.870 0.113 0.000 1.074 299 L CA 1.513 56.406 54.840 0.089 0.000 0.745 299 L CB -0.481 41.654 42.059 0.126 0.000 0.898 299 L HN 0.400 nan 8.230 nan 0.000 0.433 300 L N -1.199 120.102 121.223 0.130 0.000 2.056 300 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 300 L C 2.663 179.592 176.870 0.098 0.000 1.078 300 L CA 1.123 56.038 54.840 0.125 0.000 0.749 300 L CB -0.930 41.214 42.059 0.141 0.000 0.901 300 L HN 0.308 nan 8.230 nan 0.000 0.433 301 A N 0.420 123.290 122.820 0.083 0.000 1.884 301 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 301 A C 2.251 179.890 177.584 0.091 0.000 1.197 301 A CA 2.060 54.142 52.037 0.075 0.000 0.637 301 A CB -0.921 18.113 19.000 0.056 0.000 0.827 301 A HN 0.383 nan 8.150 nan 0.000 0.450 302 L N -1.022 120.255 121.223 0.091 0.000 2.044 302 L HA -0.106 4.233 4.340 -0.000 0.000 0.205 302 L C 2.515 179.477 176.870 0.153 0.000 1.075 302 L CA 0.911 55.816 54.840 0.109 0.000 0.747 302 L CB -0.542 41.568 42.059 0.086 0.000 0.903 302 L HN 0.246 nan 8.230 nan 0.000 0.435 303 V N 0.065 120.050 119.914 0.118 0.000 2.515 303 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 303 V C 1.985 178.152 176.094 0.121 0.000 1.058 303 V CA 1.488 63.837 62.300 0.083 0.000 1.064 303 V CB -0.181 31.667 31.823 0.041 0.000 0.675 303 V HN 0.370 nan 8.190 nan 0.000 0.461 304 L N -0.649 120.673 121.223 0.165 0.000 2.640 304 L HA 0.279 4.618 4.340 -0.000 0.000 0.230 304 L C 0.290 177.324 176.870 0.275 0.000 1.123 304 L CA 0.129 55.088 54.840 0.199 0.000 0.900 304 L CB 0.066 42.197 42.059 0.120 0.000 1.146 304 L HN 0.304 nan 8.230 nan 0.000 0.484 305 N N 0.212 119.059 118.700 0.245 0.000 2.399 305 N HA 0.202 4.942 4.740 -0.000 0.000 0.280 305 N C 0.416 175.854 175.510 -0.122 0.000 1.008 305 N CA -0.292 52.800 53.050 0.071 0.000 0.894 305 N CB 2.307 40.814 38.487 0.034 0.000 1.273 305 N HN 0.005 nan 8.380 nan 0.000 0.486 306 R N 0.847 121.017 120.500 -0.549 0.000 2.096 306 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 306 R C -0.524 175.548 176.300 -0.380 0.000 1.127 306 R CA 1.301 56.781 56.100 -1.033 0.000 0.968 306 R CB 0.308 30.027 30.300 -0.967 0.000 0.861 306 R HN 0.543 nan 8.270 nan 0.000 0.440 307 D N -0.240 120.036 120.400 -0.206 0.000 2.896 307 D HA 0.245 4.885 4.640 -0.000 0.000 0.241 307 D C -1.155 175.112 176.300 -0.055 0.000 1.188 307 D CA -0.438 53.504 54.000 -0.098 0.000 0.879 307 D CB 1.879 42.631 40.800 -0.079 0.000 1.553 307 D HN -0.049 nan 8.370 nan 0.000 0.515 308 L N 1.862 123.071 121.223 -0.022 0.000 2.331 308 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 308 L C -0.158 176.709 176.870 -0.006 0.000 1.022 308 L CA -0.911 53.924 54.840 -0.007 0.000 0.812 308 L CB 1.831 43.896 42.059 0.010 0.000 1.257 308 L HN 0.124 nan 8.230 nan 0.000 0.435 309 V N 4.698 124.610 119.914 -0.004 0.000 2.482 309 V HA 0.632 4.752 4.120 -0.000 0.000 0.295 309 V C -0.325 175.771 176.094 0.003 0.000 1.026 309 V CA -0.439 61.861 62.300 -0.001 0.000 0.856 309 V CB 1.883 33.704 31.823 -0.004 0.000 1.001 309 V HN 0.720 nan 8.190 nan 0.000 0.424 310 L N 0.000 121.227 121.223 0.006 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.845 54.840 0.008 0.000 0.813 310 L CB 0.000 42.065 42.059 0.010 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502