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 5at1_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 0.000 177.583 177.584 -0.003 0.000 1.274 1 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 1 A CB 0.000 19.042 19.000 0.070 0.000 0.831 2 N N 2.434 121.143 118.700 0.015 0.000 2.424 2 N HA 0.509 5.249 4.740 -0.000 0.000 0.257 2 N C -1.234 174.332 175.510 0.094 0.000 1.250 2 N CA -0.703 52.378 53.050 0.051 0.000 0.946 2 N CB 0.631 39.149 38.487 0.052 0.000 1.175 2 N HN 0.257 nan 8.380 nan 0.000 0.477 3 P HA -0.040 nan 4.420 nan 0.000 0.225 3 P C 0.705 178.043 177.300 0.063 0.000 1.156 3 P CA 1.013 64.150 63.100 0.063 0.000 0.787 3 P CB 0.265 31.991 31.700 0.044 0.000 0.802 4 L N -1.673 119.593 121.223 0.072 0.000 2.628 4 L HA 0.166 4.506 4.340 -0.000 0.000 0.229 4 L C 0.984 177.882 176.870 0.047 0.000 1.137 4 L CA -0.613 54.255 54.840 0.047 0.000 0.909 4 L CB -0.569 41.520 42.059 0.050 0.000 1.137 4 L HN -0.065 nan 8.230 nan 0.000 0.470 5 Y N 2.328 122.619 120.300 -0.013 0.000 2.569 5 Y HA -0.066 4.484 4.550 -0.000 0.000 0.332 5 Y C 0.837 176.712 175.900 -0.041 0.000 1.120 5 Y CA 0.035 58.123 58.100 -0.019 0.000 1.416 5 Y CB 0.303 38.756 38.460 -0.013 0.000 1.210 5 Y HN 0.192 nan 8.280 nan 0.000 0.528 6 Q N 2.044 121.423 119.800 -0.703 0.000 2.424 6 Q HA -0.249 4.091 4.340 -0.000 0.000 0.234 6 Q C -0.564 175.182 176.000 -0.422 0.000 0.748 6 Q CA 0.880 56.301 55.803 -0.636 0.000 1.286 6 Q CB -1.106 27.169 28.738 -0.770 0.000 1.494 6 Q HN 0.671 nan 8.270 nan 0.000 0.683 7 K N 0.720 120.955 120.400 -0.276 0.000 2.154 7 K HA 0.287 4.606 4.320 -0.000 0.000 0.264 7 K C -0.135 176.345 176.600 -0.200 0.000 1.008 7 K CA -0.270 55.881 56.287 -0.227 0.000 0.937 7 K CB 0.333 32.782 32.500 -0.086 0.000 1.002 7 K HN 0.230 nan 8.250 nan 0.000 0.469 8 H N 1.404 120.451 119.070 -0.039 0.000 2.620 8 H HA 0.231 4.787 4.556 -0.000 0.000 0.313 8 H C -0.335 174.992 175.328 -0.002 0.000 1.075 8 H CA -0.488 55.544 56.048 -0.025 0.000 1.397 8 H CB 0.518 30.261 29.762 -0.031 0.000 1.446 8 H HN 0.196 nan 8.280 nan 0.000 0.493 9 I N 4.775 125.415 120.570 0.117 0.000 2.310 9 I HA 0.080 4.249 4.170 -0.000 0.000 0.287 9 I C 0.368 176.543 176.117 0.096 0.000 1.073 9 I CA 0.657 62.016 61.300 0.098 0.000 1.216 9 I CB 0.277 38.339 38.000 0.103 0.000 1.415 9 I HN 0.716 nan 8.210 nan 0.000 0.480 10 I N 1.989 122.607 120.570 0.080 0.000 3.718 10 I HA 0.172 4.342 4.170 -0.000 0.000 0.297 10 I C 0.802 176.959 176.117 0.066 0.000 1.220 10 I CA 0.394 61.730 61.300 0.060 0.000 1.381 10 I CB 0.516 38.537 38.000 0.034 0.000 1.238 10 I HN 0.503 nan 8.210 nan 0.000 0.448 11 S N -0.491 115.248 115.700 0.066 0.000 2.588 11 S HA 0.392 4.862 4.470 -0.000 0.000 0.275 11 S C 0.550 175.191 174.600 0.068 0.000 1.130 11 S CA -0.622 57.618 58.200 0.067 0.000 0.855 11 S CB 1.465 64.696 63.200 0.051 0.000 1.116 11 S HN 0.026 nan 8.310 nan 0.000 0.472 12 I N 2.935 123.548 120.570 0.072 0.000 2.394 12 I HA -0.048 4.122 4.170 -0.000 0.000 0.251 12 I C 1.631 177.779 176.117 0.051 0.000 1.136 12 I CA 1.105 62.446 61.300 0.067 0.000 1.425 12 I CB -1.118 36.925 38.000 0.071 0.000 1.079 12 I HN 0.627 nan 8.210 nan 0.000 0.425 13 N N 0.823 119.550 118.700 0.045 0.000 2.459 13 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 13 N C 1.159 176.683 175.510 0.023 0.000 1.046 13 N CA 0.808 53.877 53.050 0.031 0.000 0.904 13 N CB -0.103 38.403 38.487 0.032 0.000 0.964 13 N HN 0.335 nan 8.380 nan 0.000 0.444 14 D N 0.356 120.774 120.400 0.030 0.000 2.317 14 D HA 0.083 4.723 4.640 -0.000 0.000 0.211 14 D C 0.415 176.730 176.300 0.025 0.000 0.966 14 D CA 0.345 54.361 54.000 0.026 0.000 0.876 14 D CB 0.395 41.215 40.800 0.034 0.000 0.927 14 D HN 0.212 nan 8.370 nan 0.000 0.519 15 L N 0.648 121.889 121.223 0.030 0.000 2.309 15 L HA 0.266 4.606 4.340 -0.000 0.000 0.282 15 L C 0.890 177.766 176.870 0.010 0.000 1.036 15 L CA -0.664 54.193 54.840 0.029 0.000 0.806 15 L CB 1.798 43.885 42.059 0.047 0.000 1.220 15 L HN -0.156 nan 8.230 nan 0.000 0.429 16 S N 2.236 117.936 115.700 0.001 0.000 2.686 16 S HA 0.295 4.765 4.470 -0.000 0.000 0.270 16 S C 1.028 175.596 174.600 -0.053 0.000 1.194 16 S CA -0.591 57.592 58.200 -0.029 0.000 0.990 16 S CB 1.251 64.439 63.200 -0.019 0.000 1.029 16 S HN 0.727 nan 8.310 nan 0.000 0.560 17 R N 0.188 120.611 120.500 -0.127 0.000 2.096 17 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 17 R C 0.855 177.126 176.300 -0.049 0.000 1.127 17 R CA 1.964 57.927 56.100 -0.228 0.000 0.968 17 R CB -0.665 29.424 30.300 -0.353 0.000 0.861 17 R HN 0.741 nan 8.270 nan 0.000 0.440 18 D N 0.572 120.961 120.400 -0.019 0.000 2.103 18 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 18 D C 1.478 177.808 176.300 0.050 0.000 0.978 18 D CA 1.011 55.028 54.000 0.028 0.000 0.829 18 D CB -0.446 40.364 40.800 0.016 0.000 0.981 18 D HN 0.208 nan 8.370 nan 0.000 0.464 19 D N 0.917 121.340 120.400 0.039 0.000 2.116 19 D HA -0.139 4.500 4.640 -0.000 0.000 0.193 19 D C 2.364 178.710 176.300 0.077 0.000 0.998 19 D CA 0.527 54.558 54.000 0.052 0.000 0.836 19 D CB -0.428 40.398 40.800 0.043 0.000 0.951 19 D HN 0.230 nan 8.370 nan 0.000 0.449 20 L N 0.714 121.996 121.223 0.098 0.000 2.046 20 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 20 L C 1.937 178.922 176.870 0.192 0.000 1.077 20 L CA 0.990 55.927 54.840 0.162 0.000 0.747 20 L CB -0.469 41.737 42.059 0.244 0.000 0.896 20 L HN 0.030 nan 8.230 nan 0.000 0.432 21 N N -0.020 118.799 118.700 0.199 0.000 2.396 21 N HA -0.119 4.621 4.740 -0.000 0.000 0.180 21 N C 1.761 177.343 175.510 0.120 0.000 1.028 21 N CA 0.731 53.891 53.050 0.184 0.000 0.893 21 N CB -0.104 38.492 38.487 0.181 0.000 0.967 21 N HN 0.182 nan 8.380 nan 0.000 0.440 22 L N 0.886 122.166 121.223 0.095 0.000 2.044 22 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 22 L C 1.999 178.904 176.870 0.059 0.000 1.075 22 L CA 1.183 56.065 54.840 0.069 0.000 0.747 22 L CB -0.604 41.490 42.059 0.059 0.000 0.903 22 L HN -0.149 nan 8.230 nan 0.000 0.435 23 V N -0.565 119.384 119.914 0.058 0.000 2.343 23 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 23 V C 2.462 178.556 176.094 -0.001 0.000 1.051 23 V CA 1.500 63.818 62.300 0.030 0.000 1.036 23 V CB -0.643 31.202 31.823 0.037 0.000 0.654 23 V HN 0.338 nan 8.190 nan 0.000 0.451 24 L N 0.035 121.287 121.223 0.049 0.000 2.291 24 L HA 0.074 4.414 4.340 -0.000 0.000 0.214 24 L C 2.383 179.315 176.870 0.103 0.000 1.120 24 L CA 1.769 56.654 54.840 0.076 0.000 0.799 24 L CB -1.058 41.116 42.059 0.191 0.000 0.925 24 L HN 0.284 nan 8.230 nan 0.000 0.446 25 A N -1.632 121.237 122.820 0.083 0.000 1.903 25 A HA -0.085 4.234 4.320 -0.000 0.000 0.213 25 A C 2.278 179.893 177.584 0.050 0.000 1.185 25 A CA 1.644 53.731 52.037 0.083 0.000 0.628 25 A CB -0.713 18.331 19.000 0.072 0.000 0.830 25 A HN 0.368 nan 8.150 nan 0.000 0.446 26 T N 0.669 115.237 114.554 0.023 0.000 2.746 26 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 26 T C 2.180 176.866 174.700 -0.025 0.000 1.039 26 T CA 1.528 63.633 62.100 0.007 0.000 1.142 26 T CB -0.413 68.460 68.868 0.008 0.000 0.866 26 T HN 0.550 nan 8.240 nan 0.000 0.444 27 A N 1.481 124.228 122.820 -0.121 0.000 1.933 27 A HA 0.200 4.519 4.320 -0.000 0.000 0.218 27 A C 2.665 180.170 177.584 -0.131 0.000 1.175 27 A CA 1.717 53.599 52.037 -0.257 0.000 0.628 27 A CB -1.093 17.445 19.000 -0.770 0.000 0.814 27 A HN 0.506 nan 8.150 nan 0.000 0.444 28 A N -0.247 122.591 122.820 0.030 0.000 1.883 28 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 28 A C 2.148 179.761 177.584 0.050 0.000 1.186 28 A CA 2.080 54.230 52.037 0.188 0.000 0.624 28 A CB -0.458 18.680 19.000 0.230 0.000 0.822 28 A HN 0.519 nan 8.150 nan 0.000 0.444 29 K N -0.661 119.760 120.400 0.035 0.000 2.097 29 K HA 0.051 4.371 4.320 -0.000 0.000 0.205 29 K C 1.764 178.372 176.600 0.012 0.000 1.050 29 K CA 1.046 57.344 56.287 0.020 0.000 0.938 29 K CB -0.230 32.286 32.500 0.025 0.000 0.718 29 K HN 0.487 nan 8.250 nan 0.000 0.442 30 L N 0.439 121.679 121.223 0.028 0.000 2.313 30 L HA -0.075 4.265 4.340 -0.000 0.000 0.214 30 L C 2.412 179.309 176.870 0.045 0.000 1.119 30 L CA 0.768 55.650 54.840 0.070 0.000 0.809 30 L CB -0.176 41.959 42.059 0.127 0.000 0.933 30 L HN 0.142 nan 8.230 nan 0.000 0.449 31 K N 0.555 120.866 120.400 -0.148 0.000 2.062 31 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 31 K C 2.174 178.619 176.600 -0.257 0.000 1.051 31 K CA 1.163 57.099 56.287 -0.584 0.000 0.941 31 K CB 0.013 31.991 32.500 -0.870 0.000 0.719 31 K HN 0.241 nan 8.250 nan 0.000 0.440 32 A N 0.974 123.717 122.820 -0.128 0.000 1.873 32 A HA -0.093 4.226 4.320 -0.000 0.000 0.215 32 A C 0.918 178.486 177.584 -0.027 0.000 1.186 32 A CA 1.337 53.336 52.037 -0.064 0.000 0.616 32 A CB -0.190 18.791 19.000 -0.031 0.000 0.823 32 A HN 0.305 nan 8.150 nan 0.000 0.442 33 N N 0.053 118.748 118.700 -0.008 0.000 2.851 33 N HA 0.392 5.132 4.740 -0.000 0.000 0.248 33 N C -3.181 172.348 175.510 0.033 0.000 1.221 33 N CA -1.851 51.207 53.050 0.013 0.000 0.847 33 N CB 0.824 39.319 38.487 0.012 0.000 1.150 33 N HN 0.030 nan 8.380 nan 0.000 0.507 34 P HA 0.108 nan 4.420 nan 0.000 0.268 34 P C -0.602 176.730 177.300 0.053 0.000 1.204 34 P CA 0.005 63.147 63.100 0.071 0.000 0.768 34 P CB 0.702 32.451 31.700 0.080 0.000 0.842 35 Q N 4.200 124.034 119.800 0.057 0.000 2.851 35 Q HA 0.216 4.556 4.340 -0.000 0.000 0.331 35 Q C -1.789 174.233 176.000 0.036 0.000 0.979 35 Q CA -1.691 54.136 55.803 0.040 0.000 0.955 35 Q CB 0.482 29.243 28.738 0.039 0.000 1.298 35 Q HN 0.287 nan 8.270 nan 0.000 0.432 36 P HA -0.050 nan 4.420 nan 0.000 0.237 36 P C -0.240 177.071 177.300 0.018 0.000 1.178 36 P CA 0.779 63.899 63.100 0.033 0.000 0.766 36 P CB 0.522 32.243 31.700 0.035 0.000 0.876 37 E N -1.210 118.992 120.200 0.003 0.000 2.660 37 E HA 0.107 4.457 4.350 -0.000 0.000 0.216 37 E C 1.298 177.880 176.600 -0.031 0.000 0.986 37 E CA -0.299 56.087 56.400 -0.023 0.000 1.037 37 E CB -0.016 29.664 29.700 -0.033 0.000 1.041 37 E HN 0.012 nan 8.360 nan 0.000 0.480 38 L N 0.403 121.622 121.223 -0.007 0.000 2.093 38 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 38 L C 1.320 178.187 176.870 -0.005 0.000 1.085 38 L CA 1.767 56.605 54.840 -0.003 0.000 0.755 38 L CB 0.152 42.220 42.059 0.015 0.000 0.904 38 L HN 0.176 nan 8.230 nan 0.000 0.435 39 L N 0.239 121.462 121.223 -0.000 0.000 2.791 39 L HA 0.135 4.474 4.340 -0.000 0.000 0.239 39 L C 0.428 177.290 176.870 -0.013 0.000 1.203 39 L CA -0.408 54.436 54.840 0.007 0.000 1.002 39 L CB -0.452 41.620 42.059 0.022 0.000 1.295 39 L HN 0.232 nan 8.230 nan 0.000 0.504 40 K N -0.916 119.440 120.400 -0.073 0.000 2.436 40 K HA 0.050 4.370 4.320 -0.000 0.000 0.275 40 K C 0.118 176.625 176.600 -0.154 0.000 0.999 40 K CA 0.069 56.266 56.287 -0.150 0.000 0.980 40 K CB 0.192 32.505 32.500 -0.311 0.000 0.919 40 K HN 0.257 nan 8.250 nan 0.000 0.484 41 H N -1.566 117.525 119.070 0.034 0.000 3.641 41 H HA -0.139 4.417 4.556 -0.000 0.000 0.193 41 H C -0.666 174.683 175.328 0.034 0.000 1.013 41 H CA 0.816 56.884 56.048 0.032 0.000 1.212 41 H CB -0.657 29.123 29.762 0.030 0.000 1.089 41 H HN 0.568 nan 8.280 nan 0.000 0.339 42 K N 1.615 122.087 120.400 0.120 0.000 2.143 42 K HA 0.526 4.846 4.320 -0.000 0.000 0.272 42 K C 0.030 176.671 176.600 0.068 0.000 1.001 42 K CA -0.468 55.870 56.287 0.085 0.000 0.915 42 K CB 2.597 35.132 32.500 0.058 0.000 1.047 42 K HN -0.095 nan 8.250 nan 0.000 0.458 43 V N 4.429 124.380 119.914 0.063 0.000 2.459 43 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 43 V C -0.112 176.003 176.094 0.035 0.000 1.029 43 V CA -0.896 61.435 62.300 0.052 0.000 0.874 43 V CB 1.657 33.523 31.823 0.071 0.000 0.985 43 V HN 0.543 nan 8.190 nan 0.000 0.438 44 I N 3.632 124.206 120.570 0.006 0.000 2.433 44 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 44 I C 0.461 176.560 176.117 -0.030 0.000 1.001 44 I CA -0.544 60.745 61.300 -0.019 0.000 1.119 44 I CB 1.668 39.642 38.000 -0.043 0.000 1.289 44 I HN 0.670 nan 8.210 nan 0.000 0.438 45 A N 4.251 127.047 122.820 -0.040 0.000 2.366 45 A HA 0.410 4.730 4.320 -0.000 0.000 0.272 45 A C 0.300 177.797 177.584 -0.145 0.000 1.135 45 A CA -0.205 51.790 52.037 -0.070 0.000 0.804 45 A CB 0.488 19.447 19.000 -0.068 0.000 1.064 45 A HN 0.675 nan 8.150 nan 0.000 0.499 46 S N 1.836 117.435 115.700 -0.169 0.000 2.505 46 S HA 0.347 4.817 4.470 -0.000 0.000 0.280 46 S C -0.675 173.720 174.600 -0.342 0.000 1.197 46 S CA -0.538 57.570 58.200 -0.152 0.000 1.138 46 S CB -0.578 62.586 63.200 -0.059 0.000 1.010 46 S HN 0.712 nan 8.310 nan 0.000 0.480 47 C N 5.900 124.875 119.300 -0.541 0.000 2.116 47 C HA 0.434 4.894 4.460 -0.000 0.000 0.367 47 C C -0.120 174.363 174.990 -0.845 0.000 1.039 47 C CA -0.813 57.522 59.018 -1.138 0.000 1.465 47 C CB -2.165 25.029 27.740 -0.912 0.000 1.783 47 C HN 0.786 nan 8.230 nan 0.000 0.470 48 F N 2.732 122.266 119.950 -0.693 0.000 2.451 48 F HA 0.320 4.847 4.527 -0.000 0.000 0.356 48 F C 0.927 176.706 175.800 -0.035 0.000 1.178 48 F CA -0.801 57.062 58.000 -0.229 0.000 1.210 48 F CB -0.023 38.900 39.000 -0.128 0.000 1.504 48 F HN 0.535 nan 8.300 nan 0.000 0.598 49 F N 0.018 120.045 119.950 0.129 0.000 2.407 49 F HA -0.039 4.487 4.527 -0.000 0.000 0.299 49 F C 1.278 177.115 175.800 0.062 0.000 1.097 49 F CA 0.407 58.528 58.000 0.200 0.000 1.422 49 F CB -0.115 38.953 39.000 0.114 0.000 1.067 49 F HN 0.261 nan 8.300 nan 0.000 0.539 50 E N 0.996 121.323 120.200 0.212 0.000 2.176 50 E HA 0.571 4.921 4.350 -0.000 0.000 0.267 50 E C -0.958 175.782 176.600 0.234 0.000 0.893 50 E CA -0.881 55.600 56.400 0.136 0.000 0.761 50 E CB 1.440 31.172 29.700 0.054 0.000 1.133 50 E HN 0.032 nan 8.360 nan 0.000 0.409 51 A N 3.649 126.585 122.820 0.193 0.000 2.396 51 A HA 0.282 4.601 4.320 -0.000 0.000 0.279 51 A C -0.160 177.528 177.584 0.173 0.000 1.165 51 A CA -0.184 51.968 52.037 0.191 0.000 0.824 51 A CB 0.597 19.662 19.000 0.107 0.000 1.100 51 A HN 0.368 nan 8.150 nan 0.000 0.516 52 S N 2.539 118.374 115.700 0.224 0.000 2.539 52 S HA 0.311 4.781 4.470 -0.000 0.000 0.235 52 S C 1.136 175.733 174.600 -0.004 0.000 1.326 52 S CA -0.149 58.143 58.200 0.154 0.000 1.183 52 S CB 0.203 63.563 63.200 0.266 0.000 1.073 52 S HN 0.706 nan 8.310 nan 0.000 0.480 53 T N 4.353 118.886 114.554 -0.035 0.000 2.665 53 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 53 T C 1.937 176.596 174.700 -0.069 0.000 1.035 53 T CA 1.544 63.592 62.100 -0.087 0.000 1.151 53 T CB -0.134 68.712 68.868 -0.037 0.000 0.862 53 T HN 0.571 nan 8.240 nan 0.000 0.438 54 R N 0.312 120.815 120.500 0.004 0.000 2.066 54 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 54 R C 2.859 179.191 176.300 0.052 0.000 1.131 54 R CA 1.662 57.780 56.100 0.029 0.000 0.955 54 R CB -0.704 29.634 30.300 0.065 0.000 0.851 54 R HN 0.323 nan 8.270 nan 0.000 0.432 55 T N 0.543 115.172 114.554 0.126 0.000 2.720 55 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 55 T C 1.746 176.568 174.700 0.203 0.000 1.037 55 T CA 1.265 63.518 62.100 0.255 0.000 1.144 55 T CB -0.157 68.992 68.868 0.468 0.000 0.864 55 T HN 0.271 nan 8.240 nan 0.000 0.444 56 R N 0.489 120.855 120.500 -0.223 0.000 2.075 56 R HA 0.007 4.347 4.340 -0.000 0.000 0.230 56 R C 2.471 178.673 176.300 -0.162 0.000 1.140 56 R CA 1.273 57.021 56.100 -0.587 0.000 0.928 56 R CB -0.499 29.191 30.300 -1.016 0.000 0.834 56 R HN 0.334 nan 8.270 nan 0.000 0.429 57 L N 0.184 121.336 121.223 -0.118 0.000 2.079 57 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 57 L C 2.687 179.564 176.870 0.010 0.000 1.081 57 L CA 1.530 56.348 54.840 -0.037 0.000 0.752 57 L CB -0.523 41.517 42.059 -0.032 0.000 0.896 57 L HN 0.357 nan 8.230 nan 0.000 0.433 58 S N -0.393 115.317 115.700 0.016 0.000 2.368 58 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 58 S C 1.960 176.564 174.600 0.008 0.000 1.029 58 S CA 1.037 59.229 58.200 -0.015 0.000 0.988 58 S CB -0.268 62.903 63.200 -0.048 0.000 0.838 58 S HN 0.322 nan 8.310 nan 0.000 0.462 59 F N 1.551 121.509 119.950 0.013 0.000 2.075 59 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 59 F C 2.814 178.608 175.800 -0.010 0.000 1.113 59 F CA 1.666 59.685 58.000 0.032 0.000 1.218 59 F CB -0.178 38.893 39.000 0.119 0.000 0.984 59 F HN 0.289 nan 8.300 nan 0.000 0.472 60 Q N -0.990 118.927 119.800 0.194 0.000 2.364 60 Q HA -0.120 4.219 4.340 -0.000 0.000 0.207 60 Q C 1.850 177.909 176.000 0.099 0.000 0.970 60 Q CA 1.597 57.438 55.803 0.064 0.000 0.888 60 Q CB -0.230 28.536 28.738 0.048 0.000 0.951 60 Q HN 0.369 nan 8.270 nan 0.000 0.469 61 T N 0.092 114.709 114.554 0.105 0.000 2.851 61 T HA -0.074 4.276 4.350 -0.000 0.000 0.262 61 T C 2.088 176.826 174.700 0.064 0.000 1.043 61 T CA 1.098 63.265 62.100 0.111 0.000 1.140 61 T CB -0.102 68.785 68.868 0.033 0.000 0.872 61 T HN 0.182 nan 8.240 nan 0.000 0.446 62 S N 1.897 117.603 115.700 0.010 0.000 2.368 62 S HA -0.173 4.296 4.470 -0.000 0.000 0.226 62 S C 2.120 176.730 174.600 0.018 0.000 1.044 62 S CA 1.582 59.774 58.200 -0.014 0.000 1.062 62 S CB -0.489 62.698 63.200 -0.022 0.000 0.931 62 S HN 0.443 nan 8.310 nan 0.000 0.440 63 M N 0.204 119.810 119.600 0.010 0.000 2.117 63 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 63 M C 1.989 178.231 176.300 -0.098 0.000 1.065 63 M CA 1.582 56.847 55.300 -0.058 0.000 1.114 63 M CB -0.624 31.891 32.600 -0.142 0.000 1.361 63 M HN 0.379 nan 8.290 nan 0.000 0.408 64 H N -0.352 118.738 119.070 0.033 0.000 2.491 64 H HA 0.054 4.609 4.556 -0.000 0.000 0.290 64 H C 1.738 177.076 175.328 0.018 0.000 1.050 64 H CA 0.694 56.755 56.048 0.022 0.000 1.309 64 H CB 0.181 29.952 29.762 0.015 0.000 1.392 64 H HN 0.213 nan 8.280 nan 0.000 0.554 65 R N 0.332 120.896 120.500 0.107 0.000 2.313 65 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 65 R C 0.524 176.860 176.300 0.060 0.000 0.958 65 R CA 0.443 56.588 56.100 0.075 0.000 1.047 65 R CB 0.434 30.763 30.300 0.049 0.000 0.955 65 R HN 0.366 nan 8.270 nan 0.000 0.481 66 L N -0.485 120.768 121.223 0.050 0.000 3.014 66 L HA 0.295 4.635 4.340 -0.000 0.000 0.263 66 L C 0.809 177.697 176.870 0.030 0.000 1.207 66 L CA -0.069 54.794 54.840 0.037 0.000 1.017 66 L CB 0.786 42.864 42.059 0.032 0.000 1.360 66 L HN 0.243 nan 8.230 nan 0.000 0.560 67 G N 0.802 109.632 108.800 0.049 0.000 2.168 67 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 67 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 67 G C 0.475 175.399 174.900 0.041 0.000 0.997 67 G CA 0.289 45.419 45.100 0.051 0.000 0.708 67 G HN 0.526 nan 8.290 nan 0.000 0.520 68 A N -0.315 122.517 122.820 0.019 0.000 2.366 68 A HA 0.757 5.076 4.320 -0.000 0.000 0.249 68 A C 0.853 178.438 177.584 0.002 0.000 1.084 68 A CA 0.814 52.853 52.037 0.005 0.000 0.794 68 A CB 0.562 19.549 19.000 -0.022 0.000 1.034 68 A HN 1.016 nan 8.150 nan 0.000 0.491 69 S N -0.704 115.010 115.700 0.024 0.000 2.617 69 S HA 0.546 5.016 4.470 -0.000 0.000 0.283 69 S C -0.369 174.218 174.600 -0.022 0.000 1.189 69 S CA -0.545 57.680 58.200 0.040 0.000 1.036 69 S CB 1.399 64.641 63.200 0.070 0.000 1.014 69 S HN 0.572 nan 8.310 nan 0.000 0.522 70 V N 2.899 122.801 119.914 -0.020 0.000 2.495 70 V HA 0.664 4.784 4.120 -0.000 0.000 0.298 70 V C -0.162 175.944 176.094 0.020 0.000 1.031 70 V CA -0.680 61.595 62.300 -0.042 0.000 0.871 70 V CB 1.416 33.167 31.823 -0.121 0.000 0.988 70 V HN 0.767 nan 8.190 nan 0.000 0.432 71 V N 1.235 121.158 119.914 0.015 0.000 3.074 71 V HA 1.160 5.280 4.120 -0.000 0.000 0.314 71 V C 0.187 176.284 176.094 0.006 0.000 1.117 71 V CA 0.034 62.357 62.300 0.038 0.000 1.014 71 V CB 1.372 33.238 31.823 0.071 0.000 1.057 71 V HN 1.420 nan 8.190 nan 0.000 0.438 72 G N 0.851 109.664 108.800 0.022 0.000 2.350 72 G HA2 0.591 4.551 3.960 -0.000 0.000 0.276 72 G HA3 0.591 4.551 3.960 -0.000 0.000 0.276 72 G C -1.482 173.423 174.900 0.009 0.000 1.313 72 G CA 0.087 45.119 45.100 -0.113 0.000 0.903 72 G HN 2.242 nan 8.290 nan 0.000 0.490 73 F N -1.785 118.146 119.950 -0.031 0.000 2.858 73 F HA 0.818 5.345 4.527 -0.000 0.000 0.319 73 F C -0.529 175.267 175.800 -0.006 0.000 1.166 73 F CA -0.867 57.112 58.000 -0.035 0.000 0.899 73 F CB 1.207 40.167 39.000 -0.066 0.000 1.332 73 F HN 1.086 nan 8.300 nan 0.000 0.461 74 S N 0.258 116.144 115.700 0.310 0.000 2.605 74 S HA 0.482 4.952 4.470 -0.000 0.000 0.308 74 S C -0.882 173.892 174.600 0.288 0.000 1.113 74 S CA -0.529 57.829 58.200 0.264 0.000 1.049 74 S CB 1.819 65.091 63.200 0.119 0.000 1.001 74 S HN 0.864 nan 8.310 nan 0.000 0.480 75 D N 2.601 123.190 120.400 0.315 0.000 2.562 75 D HA 0.389 5.029 4.640 -0.000 0.000 0.271 75 D C 1.242 177.622 176.300 0.134 0.000 1.198 75 D CA 0.906 55.013 54.000 0.179 0.000 1.071 75 D CB 0.055 40.976 40.800 0.202 0.000 1.011 75 D HN 0.493 nan 8.370 nan 0.000 0.327 76 S N -1.259 114.506 115.700 0.107 0.000 4.067 76 S HA -0.393 4.077 4.470 -0.000 0.000 0.505 76 S C 1.637 176.266 174.600 0.047 0.000 1.684 76 S CA 1.901 60.142 58.200 0.067 0.000 4.003 76 S CB -1.879 61.365 63.200 0.072 0.000 1.163 76 S HN 0.719 nan 8.310 nan 0.000 0.458 77 A N 2.075 124.924 122.820 0.048 0.000 2.259 77 A HA 0.294 4.614 4.320 -0.000 0.000 0.212 77 A C 0.603 178.200 177.584 0.022 0.000 1.178 77 A CA 1.363 53.419 52.037 0.031 0.000 0.734 77 A CB -0.770 18.249 19.000 0.032 0.000 0.774 77 A HN 0.989 nan 8.150 nan 0.000 0.481 78 N N -2.563 116.151 118.700 0.023 0.000 4.393 78 N HA -0.154 4.586 4.740 -0.000 0.000 0.333 78 N C 0.570 176.061 175.510 -0.032 0.000 1.900 78 N CA 1.425 54.473 53.050 -0.003 0.000 3.025 78 N CB -0.579 37.904 38.487 -0.007 0.000 0.337 78 N HN 0.638 nan 8.380 nan 0.000 0.842 79 T N -1.712 112.793 114.554 -0.082 0.000 3.349 79 T HA 0.546 4.896 4.350 -0.000 0.000 0.169 79 T C 0.835 175.469 174.700 -0.109 0.000 0.938 79 T CA 1.016 63.039 62.100 -0.128 0.000 1.017 79 T CB 0.166 68.856 68.868 -0.297 0.000 1.476 79 T HN 0.528 nan 8.240 nan 0.000 0.327 80 S N -0.304 115.314 115.700 -0.137 0.000 2.501 80 S HA 0.380 4.850 4.470 -0.000 0.000 0.250 80 S C 0.056 174.609 174.600 -0.077 0.000 0.959 80 S CA -0.502 57.645 58.200 -0.088 0.000 1.250 80 S CB 0.114 63.268 63.200 -0.077 0.000 0.933 80 S HN 0.345 nan 8.310 nan 0.000 0.420 81 L N 1.758 122.912 121.223 -0.114 0.000 2.466 81 L HA 0.573 4.913 4.340 -0.000 0.000 0.257 81 L C 1.618 178.496 176.870 0.014 0.000 1.189 81 L CA 0.901 55.715 54.840 -0.044 0.000 0.813 81 L CB 0.534 42.568 42.059 -0.042 0.000 1.118 81 L HN 0.592 nan 8.230 nan 0.000 0.471 82 G N 0.962 109.789 108.800 0.044 0.000 2.490 82 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.214 82 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.214 82 G C 0.269 175.170 174.900 0.002 0.000 1.151 82 G CA -0.151 44.974 45.100 0.041 0.000 0.684 82 G HN 0.503 nan 8.290 nan 0.000 0.518 83 K N 0.176 120.572 120.400 -0.006 0.000 2.267 83 K HA 0.721 5.040 4.320 -0.000 0.000 0.236 83 K C 0.354 176.943 176.600 -0.017 0.000 1.030 83 K CA -0.565 55.714 56.287 -0.014 0.000 0.930 83 K CB 0.531 33.022 32.500 -0.014 0.000 1.182 83 K HN 0.090 nan 8.250 nan 0.000 0.474 84 K N 0.513 120.903 120.400 -0.018 0.000 3.393 84 K HA -0.221 4.099 4.320 -0.000 0.000 0.272 84 K C 0.351 176.938 176.600 -0.021 0.000 1.004 84 K CA 0.807 57.083 56.287 -0.018 0.000 0.764 84 K CB -1.830 30.660 32.500 -0.017 0.000 1.373 84 K HN 1.123 nan 8.250 nan 0.000 0.458 85 G N 0.367 109.152 108.800 -0.025 0.000 2.216 85 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.269 85 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.269 85 G C 0.065 174.942 174.900 -0.039 0.000 0.981 85 G CA 0.707 45.789 45.100 -0.031 0.000 0.658 85 G HN 0.475 nan 8.290 nan 0.000 0.539 86 E N 2.529 122.708 120.200 -0.034 0.000 2.037 86 E HA 0.193 4.542 4.350 -0.000 0.000 0.253 86 E C 1.370 177.934 176.600 -0.059 0.000 1.265 86 E CA 0.853 57.230 56.400 -0.039 0.000 0.972 86 E CB -0.452 29.236 29.700 -0.020 0.000 1.054 86 E HN 0.673 nan 8.360 nan 0.000 0.432 87 T N 0.143 114.644 114.554 -0.089 0.000 2.946 87 T HA -0.045 4.305 4.350 -0.000 0.000 0.311 87 T C 1.419 176.014 174.700 -0.175 0.000 1.063 87 T CA -0.640 61.379 62.100 -0.136 0.000 1.139 87 T CB 0.853 69.621 68.868 -0.165 0.000 0.994 87 T HN 0.314 nan 8.240 nan 0.000 0.547 88 L N 2.876 123.967 121.223 -0.220 0.000 2.079 88 L HA 0.036 4.375 4.340 -0.000 0.000 0.210 88 L C 2.675 179.357 176.870 -0.313 0.000 1.081 88 L CA 2.272 56.959 54.840 -0.255 0.000 0.752 88 L CB -1.450 40.385 42.059 -0.373 0.000 0.896 88 L HN 0.963 nan 8.230 nan 0.000 0.433 89 A N -0.612 121.893 122.820 -0.526 0.000 1.859 89 A HA -0.288 4.031 4.320 -0.000 0.000 0.217 89 A C 2.042 179.296 177.584 -0.550 0.000 1.198 89 A CA 2.177 53.601 52.037 -1.021 0.000 0.629 89 A CB -1.082 17.016 19.000 -1.502 0.000 0.830 89 A HN 0.502 nan 8.150 nan 0.000 0.446 90 D N -0.979 119.216 120.400 -0.342 0.000 2.149 90 D HA -0.079 4.560 4.640 -0.000 0.000 0.198 90 D C 2.077 178.327 176.300 -0.085 0.000 0.990 90 D CA 1.726 55.630 54.000 -0.160 0.000 0.839 90 D CB -0.475 40.257 40.800 -0.114 0.000 0.948 90 D HN 0.434 nan 8.370 nan 0.000 0.460 91 T N 0.729 115.242 114.554 -0.069 0.000 2.684 91 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 91 T C 1.860 176.568 174.700 0.015 0.000 1.036 91 T CA 0.614 62.722 62.100 0.015 0.000 1.148 91 T CB -0.066 68.861 68.868 0.098 0.000 0.863 91 T HN 0.085 nan 8.240 nan 0.000 0.436 92 I N 1.666 122.233 120.570 -0.005 0.000 2.252 92 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 92 I C 2.574 178.696 176.117 0.009 0.000 1.102 92 I CA 1.167 62.480 61.300 0.021 0.000 1.385 92 I CB -1.532 36.497 38.000 0.047 0.000 1.064 92 I HN 0.179 nan 8.210 nan 0.000 0.414 93 S N 0.617 116.333 115.700 0.026 0.000 2.419 93 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 93 S C 2.171 176.752 174.600 -0.031 0.000 1.019 93 S CA 0.948 59.170 58.200 0.037 0.000 0.982 93 S CB -0.235 63.005 63.200 0.066 0.000 0.789 93 S HN 0.282 nan 8.310 nan 0.000 0.490 94 V N 1.321 121.199 119.914 -0.061 0.000 2.500 94 V HA 0.063 4.183 4.120 -0.000 0.000 0.243 94 V C 1.992 177.881 176.094 -0.341 0.000 1.039 94 V CA 0.902 63.138 62.300 -0.108 0.000 1.053 94 V CB -0.411 31.395 31.823 -0.029 0.000 0.695 94 V HN 0.429 nan 8.190 nan 0.000 0.463 95 I N 1.328 121.708 120.570 -0.316 0.000 2.315 95 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 95 I C 2.236 178.032 176.117 -0.535 0.000 1.117 95 I CA 1.820 62.813 61.300 -0.513 0.000 1.404 95 I CB -0.263 37.647 38.000 -0.150 0.000 1.071 95 I HN 0.458 nan 8.210 nan 0.000 0.419 96 S N -1.495 114.044 115.700 -0.269 0.000 2.650 96 S HA -0.004 4.465 4.470 -0.000 0.000 0.219 96 S C 1.446 175.968 174.600 -0.130 0.000 0.960 96 S CA 0.259 58.368 58.200 -0.151 0.000 0.925 96 S CB -0.234 62.932 63.200 -0.056 0.000 0.775 96 S HN 0.239 nan 8.310 nan 0.000 0.525 97 T N 1.566 115.979 114.554 -0.235 0.000 3.129 97 T HA 0.191 4.541 4.350 -0.000 0.000 0.251 97 T C 0.214 174.970 174.700 0.092 0.000 1.117 97 T CA 0.437 62.492 62.100 -0.075 0.000 1.034 97 T CB -0.220 68.598 68.868 -0.084 0.000 0.968 97 T HN 0.886 nan 8.240 nan 0.000 0.526 98 Y N -1.826 118.492 120.300 0.029 0.000 2.831 98 Y HA 0.462 5.011 4.550 -0.000 0.000 0.296 98 Y C 0.072 175.987 175.900 0.024 0.000 0.958 98 Y CA -1.392 56.723 58.100 0.025 0.000 1.179 98 Y CB -0.433 38.042 38.460 0.025 0.000 1.436 98 Y HN 0.002 nan 8.280 nan 0.000 0.588 99 V N -1.285 118.735 119.914 0.177 0.000 3.211 99 V HA 0.546 4.665 4.120 -0.000 0.000 0.319 99 V C 0.208 176.338 176.094 0.059 0.000 1.096 99 V CA -0.190 62.179 62.300 0.114 0.000 1.029 99 V CB 2.058 33.920 31.823 0.065 0.000 1.137 99 V HN 0.175 nan 8.190 nan 0.000 0.453 100 D N 0.402 120.829 120.400 0.044 0.000 2.454 100 D HA 0.472 5.112 4.640 -0.000 0.000 0.214 100 D C 0.479 176.785 176.300 0.010 0.000 1.088 100 D CA 1.155 55.173 54.000 0.030 0.000 0.855 100 D CB 1.564 42.389 40.800 0.041 0.000 1.025 100 D HN 0.908 nan 8.370 nan 0.000 0.502 101 A N 0.720 123.541 122.820 0.002 0.000 2.574 101 A HA 0.655 4.974 4.320 -0.000 0.000 0.297 101 A C -1.491 176.074 177.584 -0.032 0.000 1.062 101 A CA -0.549 51.481 52.037 -0.011 0.000 0.686 101 A CB 1.518 20.511 19.000 -0.011 0.000 1.285 101 A HN 0.013 nan 8.150 nan 0.000 0.403 102 I N 1.725 122.270 120.570 -0.043 0.000 2.418 102 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 102 I C -0.890 175.142 176.117 -0.142 0.000 1.008 102 I CA -0.913 60.339 61.300 -0.080 0.000 1.104 102 I CB 1.942 39.915 38.000 -0.046 0.000 1.264 102 I HN 0.325 nan 8.210 nan 0.000 0.438 103 V N 7.662 127.432 119.914 -0.241 0.000 2.370 103 V HA 0.536 4.656 4.120 -0.000 0.000 0.283 103 V C -0.007 175.845 176.094 -0.403 0.000 1.023 103 V CA -0.431 61.627 62.300 -0.404 0.000 0.857 103 V CB 1.587 32.992 31.823 -0.696 0.000 0.985 103 V HN 0.742 nan 8.190 nan 0.000 0.443 104 M N 4.568 123.944 119.600 -0.373 0.000 2.501 104 M HA 0.736 5.216 4.480 -0.000 0.000 0.293 104 M C -1.038 175.008 176.300 -0.423 0.000 1.192 104 M CA -0.813 54.272 55.300 -0.358 0.000 0.886 104 M CB 2.595 35.165 32.600 -0.050 0.000 1.710 104 M HN 0.462 nan 8.290 nan 0.000 0.457 105 R N 1.526 121.705 120.500 -0.535 0.000 2.494 105 R HA 0.600 4.940 4.340 -0.000 0.000 0.305 105 R C -1.974 174.337 176.300 0.019 0.000 0.959 105 R CA -0.424 55.457 56.100 -0.364 0.000 0.864 105 R CB 1.471 31.428 30.300 -0.571 0.000 1.159 105 R HN 0.982 nan 8.270 nan 0.000 0.446 106 H N 3.889 122.923 119.070 -0.060 0.000 2.851 106 H HA 0.342 4.897 4.556 -0.000 0.000 0.372 106 H C -1.919 173.384 175.328 -0.042 0.000 1.158 106 H CA -1.721 54.305 56.048 -0.036 0.000 1.159 106 H CB 2.620 32.300 29.762 -0.136 0.000 1.757 106 H HN 0.359 nan 8.280 nan 0.000 0.546 107 P HA -0.071 nan 4.420 nan 0.000 0.222 107 P C -0.175 177.126 177.300 0.003 0.000 1.153 107 P CA 0.660 63.689 63.100 -0.118 0.000 0.798 107 P CB 0.793 32.384 31.700 -0.181 0.000 0.796 108 Q N 0.440 120.331 119.800 0.152 0.000 2.235 108 Q HA 0.215 4.555 4.340 -0.000 0.000 0.250 108 Q C -0.421 175.631 176.000 0.087 0.000 0.909 108 Q CA -0.307 55.568 55.803 0.121 0.000 0.910 108 Q CB 0.854 29.674 28.738 0.137 0.000 1.223 108 Q HN -0.030 nan 8.270 nan 0.000 0.432 109 E N 0.429 120.650 120.200 0.035 0.000 2.360 109 E HA 0.388 4.738 4.350 -0.000 0.000 0.269 109 E C 0.688 177.283 176.600 -0.009 0.000 1.022 109 E CA 1.119 57.529 56.400 0.017 0.000 0.887 109 E CB 0.697 30.405 29.700 0.014 0.000 0.990 109 E HN 0.789 nan 8.360 nan 0.000 0.426 110 G N 1.720 110.507 108.800 -0.022 0.000 2.194 110 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.236 110 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.236 110 G C 1.119 175.968 174.900 -0.084 0.000 0.987 110 G CA 0.462 45.536 45.100 -0.043 0.000 0.635 110 G HN 0.648 nan 8.290 nan 0.000 0.520 111 A N 0.636 123.379 122.820 -0.128 0.000 1.898 111 A HA 0.444 4.764 4.320 -0.000 0.000 0.216 111 A C 2.818 180.279 177.584 -0.205 0.000 1.181 111 A CA 2.730 54.605 52.037 -0.271 0.000 0.620 111 A CB -0.856 17.821 19.000 -0.538 0.000 0.819 111 A HN 1.769 nan 8.150 nan 0.000 0.442 112 A N -0.317 122.429 122.820 -0.124 0.000 1.933 112 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 112 A C 2.170 179.698 177.584 -0.094 0.000 1.175 112 A CA 2.065 54.047 52.037 -0.091 0.000 0.628 112 A CB -0.398 18.572 19.000 -0.051 0.000 0.814 112 A HN 0.438 nan 8.150 nan 0.000 0.444 113 R N -0.259 120.194 120.500 -0.079 0.000 2.148 113 R HA 0.046 4.386 4.340 -0.000 0.000 0.223 113 R C 1.817 178.069 176.300 -0.079 0.000 1.088 113 R CA 1.424 57.477 56.100 -0.079 0.000 0.985 113 R CB -0.803 29.466 30.300 -0.051 0.000 0.880 113 R HN 0.507 nan 8.270 nan 0.000 0.451 114 L N -0.478 120.712 121.223 -0.055 0.000 2.240 114 L HA 0.132 4.472 4.340 -0.000 0.000 0.211 114 L C 2.003 178.935 176.870 0.103 0.000 1.106 114 L CA 1.380 56.239 54.840 0.031 0.000 0.793 114 L CB -0.345 41.725 42.059 0.017 0.000 0.927 114 L HN 0.253 nan 8.230 nan 0.000 0.446 115 A N -0.866 121.953 122.820 -0.001 0.000 1.902 115 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 115 A C 2.228 179.785 177.584 -0.044 0.000 1.181 115 A CA 2.235 54.289 52.037 0.028 0.000 0.623 115 A CB -1.221 17.752 19.000 -0.045 0.000 0.818 115 A HN 0.445 nan 8.150 nan 0.000 0.443 116 T N 0.019 114.432 114.554 -0.235 0.000 2.755 116 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 116 T C 1.620 176.106 174.700 -0.357 0.000 1.041 116 T CA 2.122 63.916 62.100 -0.508 0.000 1.147 116 T CB -0.334 68.240 68.868 -0.489 0.000 0.847 116 T HN 0.717 nan 8.240 nan 0.000 0.478 117 E N -0.808 119.195 120.200 -0.329 0.000 2.216 117 E HA 0.035 4.385 4.350 -0.000 0.000 0.192 117 E C 1.214 177.325 176.600 -0.815 0.000 0.988 117 E CA 0.705 56.754 56.400 -0.585 0.000 0.834 117 E CB 0.049 29.294 29.700 -0.759 0.000 0.772 117 E HN 0.572 nan 8.360 nan 0.000 0.479 118 F N -0.768 119.127 119.950 -0.091 0.000 2.724 118 F HA 0.094 4.621 4.527 -0.000 0.000 0.306 118 F C 2.136 177.902 175.800 -0.056 0.000 1.100 118 F CA 0.080 58.041 58.000 -0.065 0.000 1.255 118 F CB 0.453 39.413 39.000 -0.067 0.000 1.072 118 F HN -0.066 nan 8.300 nan 0.000 0.589 119 S N -0.840 114.876 115.700 0.026 0.000 2.527 119 S HA 0.360 4.830 4.470 -0.000 0.000 0.222 119 S C 1.889 176.507 174.600 0.030 0.000 0.985 119 S CA 0.449 58.670 58.200 0.034 0.000 0.921 119 S CB -0.519 62.700 63.200 0.031 0.000 0.772 119 S HN 0.531 nan 8.310 nan 0.000 0.529 120 G N 2.864 111.667 108.800 0.005 0.000 2.675 120 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.312 120 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.312 120 G C 0.528 175.462 174.900 0.055 0.000 1.186 120 G CA 0.629 45.734 45.100 0.008 0.000 0.965 120 G HN 0.555 nan 8.290 nan 0.000 0.548 121 N N -0.031 118.684 118.700 0.025 0.000 2.235 121 N HA 0.435 5.175 4.740 -0.000 0.000 0.209 121 N C -0.106 175.394 175.510 -0.016 0.000 1.122 121 N CA 0.170 53.216 53.050 -0.007 0.000 0.845 121 N CB 0.867 39.341 38.487 -0.022 0.000 1.004 121 N HN 0.370 nan 8.380 nan 0.000 0.499 122 V N 2.157 122.090 119.914 0.030 0.000 2.465 122 V HA 0.319 4.438 4.120 -0.000 0.000 0.279 122 V C -2.102 174.040 176.094 0.080 0.000 1.045 122 V CA -1.881 60.432 62.300 0.021 0.000 0.938 122 V CB 1.554 33.388 31.823 0.018 0.000 0.986 122 V HN -0.008 nan 8.190 nan 0.000 0.467 123 P HA 0.191 nan 4.420 nan 0.000 0.271 123 P C -0.967 176.433 177.300 0.166 0.000 1.216 123 P CA -0.003 63.121 63.100 0.041 0.000 0.776 123 P CB 0.672 32.321 31.700 -0.085 0.000 0.881 124 V N 4.943 125.041 119.914 0.306 0.000 2.409 124 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 124 V C -0.284 175.856 176.094 0.076 0.000 1.020 124 V CA -0.567 61.795 62.300 0.104 0.000 0.848 124 V CB 1.472 33.299 31.823 0.005 0.000 0.990 124 V HN 0.362 nan 8.190 nan 0.000 0.430 125 L N 4.064 125.293 121.223 0.010 0.000 2.313 125 L HA 0.501 4.841 4.340 -0.000 0.000 0.283 125 L C 0.039 176.899 176.870 -0.017 0.000 1.013 125 L CA -0.341 54.517 54.840 0.030 0.000 0.816 125 L CB 1.602 43.684 42.059 0.039 0.000 1.236 125 L HN 0.615 nan 8.230 nan 0.000 0.419 126 N N 2.291 121.022 118.700 0.051 0.000 2.401 126 N HA 0.248 4.988 4.740 -0.000 0.000 0.255 126 N C 0.528 176.110 175.510 0.119 0.000 1.110 126 N CA 0.005 53.078 53.050 0.038 0.000 0.949 126 N CB 1.456 39.979 38.487 0.060 0.000 1.110 126 N HN 0.688 nan 8.380 nan 0.000 0.490 127 A N 2.319 125.136 122.820 -0.006 0.000 2.275 127 A HA 0.481 4.801 4.320 -0.000 0.000 0.212 127 A C 0.702 178.148 177.584 -0.230 0.000 1.201 127 A CA 0.410 52.495 52.037 0.080 0.000 0.843 127 A CB -0.519 18.427 19.000 -0.089 0.000 0.873 127 A HN 0.775 nan 8.150 nan 0.000 0.492 128 G N 0.776 109.449 108.800 -0.211 0.000 2.380 128 G HA2 0.351 4.311 3.960 -0.000 0.000 0.250 128 G HA3 0.351 4.311 3.960 -0.000 0.000 0.250 128 G C -1.663 173.178 174.900 -0.099 0.000 1.578 128 G CA -0.242 44.699 45.100 -0.266 0.000 0.974 128 G HN 0.374 nan 8.290 nan 0.000 0.680 129 D N 1.842 122.225 120.400 -0.029 0.000 2.438 129 D HA 0.566 5.206 4.640 -0.000 0.000 0.257 129 D C 1.164 177.479 176.300 0.025 0.000 1.148 129 D CA 0.413 54.420 54.000 0.012 0.000 0.902 129 D CB 0.701 41.507 40.800 0.009 0.000 1.062 129 D HN 1.802 nan 8.370 nan 0.000 0.518 130 G N 2.813 111.628 108.800 0.024 0.000 2.582 130 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.288 130 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.288 130 G C 0.657 175.581 174.900 0.040 0.000 1.247 130 G CA 0.566 45.682 45.100 0.027 0.000 0.972 130 G HN 1.121 nan 8.290 nan 0.000 0.557 131 S N 0.789 116.521 115.700 0.053 0.000 2.685 131 S HA 0.274 4.744 4.470 -0.000 0.000 0.240 131 S C 1.096 175.755 174.600 0.099 0.000 0.967 131 S CA 0.922 59.172 58.200 0.082 0.000 1.009 131 S CB 0.334 63.592 63.200 0.097 0.000 0.776 131 S HN 0.788 nan 8.310 nan 0.000 0.467 132 N N 1.364 120.112 118.700 0.080 0.000 2.518 132 N HA 0.182 4.922 4.740 -0.000 0.000 0.230 132 N C 0.106 175.678 175.510 0.104 0.000 1.022 132 N CA 0.695 53.795 53.050 0.084 0.000 1.172 132 N CB 0.218 38.736 38.487 0.052 0.000 1.498 132 N HN 0.306 nan 8.380 nan 0.000 0.602 133 Q N -0.869 118.988 119.800 0.096 0.000 2.496 133 Q HA 0.241 4.580 4.340 -0.000 0.000 0.286 133 Q C -1.072 175.034 176.000 0.177 0.000 1.103 133 Q CA -0.445 55.434 55.803 0.127 0.000 0.813 133 Q CB 1.863 30.663 28.738 0.103 0.000 1.444 133 Q HN 0.629 nan 8.270 nan 0.000 0.443 134 H N 0.608 119.726 119.070 0.081 0.000 3.080 134 H HA 0.138 4.694 4.556 -0.000 0.000 0.211 134 H C -1.757 173.633 175.328 0.103 0.000 1.359 134 H CA -1.532 54.575 56.048 0.098 0.000 1.322 134 H CB 0.890 30.713 29.762 0.102 0.000 2.164 134 H HN 0.291 nan 8.280 nan 0.000 0.526 135 P HA -0.206 nan 4.420 nan 0.000 0.217 135 P C 1.507 178.873 177.300 0.110 0.000 1.148 135 P CA 1.370 64.556 63.100 0.144 0.000 0.834 135 P CB 0.288 32.069 31.700 0.136 0.000 0.783 136 T N -1.184 113.465 114.554 0.158 0.000 2.904 136 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 136 T C 1.978 176.639 174.700 -0.065 0.000 1.059 136 T CA 1.291 63.432 62.100 0.069 0.000 1.137 136 T CB -0.407 68.582 68.868 0.202 0.000 0.879 136 T HN 0.019 nan 8.240 nan 0.000 0.467 137 Q N 0.521 120.167 119.800 -0.256 0.000 2.119 137 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 137 Q C 2.145 178.098 176.000 -0.079 0.000 0.972 137 Q CA 1.921 57.549 55.803 -0.292 0.000 0.847 137 Q CB -0.631 27.712 28.738 -0.660 0.000 0.903 137 Q HN 0.446 nan 8.270 nan 0.000 0.433 138 T N 0.583 115.117 114.554 -0.034 0.000 2.857 138 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 138 T C 1.685 176.423 174.700 0.065 0.000 1.048 138 T CA 1.126 63.240 62.100 0.025 0.000 1.139 138 T CB -0.174 68.716 68.868 0.036 0.000 0.874 138 T HN 0.212 nan 8.240 nan 0.000 0.455 139 L N 1.149 122.409 121.223 0.063 0.000 2.017 139 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 139 L C 2.503 179.442 176.870 0.115 0.000 1.073 139 L CA 1.186 56.076 54.840 0.084 0.000 0.745 139 L CB -0.885 41.204 42.059 0.050 0.000 0.894 139 L HN 0.315 nan 8.230 nan 0.000 0.432 140 L N -2.622 118.656 121.223 0.092 0.000 2.131 140 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 140 L C 1.829 178.840 176.870 0.234 0.000 1.092 140 L CA 1.617 56.562 54.840 0.175 0.000 0.759 140 L CB -0.796 41.322 42.059 0.099 0.000 0.903 140 L HN 0.081 nan 8.230 nan 0.000 0.435 141 D N 0.751 121.261 120.400 0.184 0.000 2.103 141 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 141 D C 2.413 178.817 176.300 0.173 0.000 0.978 141 D CA 1.645 55.768 54.000 0.206 0.000 0.829 141 D CB -0.279 40.639 40.800 0.196 0.000 0.981 141 D HN 0.399 nan 8.370 nan 0.000 0.464 142 L N -0.055 121.256 121.223 0.147 0.000 2.017 142 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 142 L C 2.477 179.446 176.870 0.165 0.000 1.073 142 L CA 0.891 55.798 54.840 0.112 0.000 0.745 142 L CB -0.471 41.656 42.059 0.114 0.000 0.894 142 L HN -0.006 nan 8.230 nan 0.000 0.432 143 F N 0.794 120.780 119.950 0.060 0.000 2.091 143 F HA -0.318 4.209 4.527 -0.000 0.000 0.299 143 F C 2.507 178.363 175.800 0.094 0.000 1.103 143 F CA 2.018 60.062 58.000 0.074 0.000 1.228 143 F CB -0.065 38.995 39.000 0.100 0.000 0.984 143 F HN -0.001 nan 8.300 nan 0.000 0.477 144 T N 1.146 115.756 114.554 0.093 0.000 2.867 144 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 144 T C 1.893 176.589 174.700 -0.006 0.000 1.057 144 T CA 1.599 63.719 62.100 0.035 0.000 1.136 144 T CB -0.330 68.666 68.868 0.213 0.000 0.874 144 T HN 0.282 nan 8.240 nan 0.000 0.466 145 I N 0.686 121.263 120.570 0.011 0.000 2.286 145 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 145 I C 2.821 178.880 176.117 -0.097 0.000 1.104 145 I CA 1.132 62.412 61.300 -0.032 0.000 1.397 145 I CB -0.391 37.604 38.000 -0.008 0.000 1.072 145 I HN 0.235 nan 8.210 nan 0.000 0.417 146 Q N 0.757 120.495 119.800 -0.104 0.000 2.050 146 Q HA -0.310 4.030 4.340 -0.000 0.000 0.202 146 Q C 2.258 178.159 176.000 -0.164 0.000 0.980 146 Q CA 1.969 57.699 55.803 -0.122 0.000 0.840 146 Q CB -0.016 28.682 28.738 -0.067 0.000 0.898 146 Q HN 0.383 nan 8.270 nan 0.000 0.424 147 Q N -0.354 119.283 119.800 -0.272 0.000 2.096 147 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 147 Q C 1.827 177.713 176.000 -0.190 0.000 0.982 147 Q CA 2.583 58.207 55.803 -0.297 0.000 0.850 147 Q CB -0.159 28.269 28.738 -0.517 0.000 0.901 147 Q HN 0.573 nan 8.270 nan 0.000 0.422 148 T N -2.564 111.872 114.554 -0.196 0.000 2.939 148 T HA 0.056 4.406 4.350 -0.000 0.000 0.254 148 T C 1.365 175.944 174.700 -0.201 0.000 1.041 148 T CA 0.678 62.629 62.100 -0.249 0.000 1.142 148 T CB -0.138 68.491 68.868 -0.398 0.000 0.874 148 T HN 0.125 nan 8.240 nan 0.000 0.452 149 E N 1.160 121.264 120.200 -0.159 0.000 2.481 149 E HA 0.234 4.583 4.350 -0.000 0.000 0.195 149 E C 1.941 178.478 176.600 -0.105 0.000 1.047 149 E CA 0.676 57.001 56.400 -0.125 0.000 0.867 149 E CB -0.358 29.281 29.700 -0.103 0.000 0.858 149 E HN 0.735 nan 8.360 nan 0.000 0.513 150 G N 2.132 110.868 108.800 -0.107 0.000 2.328 150 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.256 150 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.256 150 G C 0.589 175.445 174.900 -0.074 0.000 1.014 150 G CA 0.934 45.985 45.100 -0.082 0.000 0.620 150 G HN 0.387 nan 8.290 nan 0.000 0.530 151 R N -1.264 119.184 120.500 -0.086 0.000 2.869 151 R HA 0.791 5.130 4.340 -0.000 0.000 0.263 151 R C -0.245 175.966 176.300 -0.149 0.000 1.066 151 R CA -0.898 55.145 56.100 -0.095 0.000 0.960 151 R CB 0.785 31.046 30.300 -0.066 0.000 1.221 151 R HN 0.348 nan 8.270 nan 0.000 0.474 152 L N 0.344 121.431 121.223 -0.226 0.000 2.858 152 L HA 0.374 4.714 4.340 -0.000 0.000 0.251 152 L C -1.103 175.592 176.870 -0.292 0.000 1.149 152 L CA 0.470 55.067 54.840 -0.406 0.000 0.955 152 L CB 0.093 41.639 42.059 -0.855 0.000 1.289 152 L HN 0.684 nan 8.230 nan 0.000 0.542 153 D N -1.353 118.977 120.400 -0.115 0.000 2.340 153 D HA 0.401 5.041 4.640 -0.000 0.000 0.240 153 D C -0.035 176.260 176.300 -0.009 0.000 1.001 153 D CA -0.493 53.510 54.000 0.005 0.000 0.888 153 D CB 0.740 41.578 40.800 0.063 0.000 1.310 153 D HN -0.063 nan 8.370 nan 0.000 0.474 154 N N -0.292 118.412 118.700 0.007 0.000 2.735 154 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 154 N C -1.115 174.415 175.510 0.034 0.000 1.083 154 N CA 0.316 53.373 53.050 0.012 0.000 0.703 154 N CB -1.156 37.344 38.487 0.022 0.000 1.005 154 N HN 0.333 nan 8.380 nan 0.000 0.550 155 L N -0.387 120.828 121.223 -0.013 0.000 2.431 155 L HA 0.490 4.830 4.340 -0.000 0.000 0.260 155 L C 0.395 177.307 176.870 0.070 0.000 1.098 155 L CA -0.655 54.200 54.840 0.025 0.000 0.800 155 L CB 0.672 42.700 42.059 -0.053 0.000 1.210 155 L HN 0.171 nan 8.230 nan 0.000 0.465 156 H N 0.307 119.339 119.070 -0.063 0.000 2.762 156 H HA 0.479 5.035 4.556 -0.000 0.000 0.310 156 H C -1.130 174.245 175.328 0.077 0.000 1.004 156 H CA -0.482 55.598 56.048 0.054 0.000 1.267 156 H CB 1.429 31.262 29.762 0.119 0.000 1.437 156 H HN 0.080 nan 8.280 nan 0.000 0.498 157 V N 2.571 122.529 119.914 0.073 0.000 2.407 157 V HA 0.635 4.755 4.120 -0.000 0.000 0.291 157 V C 0.030 176.282 176.094 0.264 0.000 1.018 157 V CA -0.860 61.507 62.300 0.112 0.000 0.842 157 V CB 1.429 33.253 31.823 0.002 0.000 0.996 157 V HN 0.897 nan 8.190 nan 0.000 0.426 158 A N 7.334 130.314 122.820 0.268 0.000 2.276 158 A HA 0.853 5.173 4.320 -0.000 0.000 0.316 158 A C -0.291 177.445 177.584 0.254 0.000 1.229 158 A CA -0.520 51.681 52.037 0.273 0.000 0.851 158 A CB 0.609 19.689 19.000 0.133 0.000 1.165 158 A HN 0.667 nan 8.150 nan 0.000 0.513 159 M N 3.634 123.412 119.600 0.296 0.000 2.101 159 M HA 0.385 4.865 4.480 -0.000 0.000 0.340 159 M C -0.896 175.531 176.300 0.211 0.000 1.057 159 M CA -0.375 55.114 55.300 0.314 0.000 0.984 159 M CB 0.681 33.532 32.600 0.418 0.000 1.560 159 M HN 0.322 nan 8.290 nan 0.000 0.435 160 V N 2.110 122.100 119.914 0.126 0.000 2.604 160 V HA 0.974 5.094 4.120 -0.000 0.000 0.305 160 V C 0.586 176.680 176.094 0.001 0.000 1.043 160 V CA 0.007 62.316 62.300 0.015 0.000 0.888 160 V CB 1.421 33.241 31.823 -0.007 0.000 0.995 160 V HN 1.116 nan 8.190 nan 0.000 0.429 161 G N 4.046 112.830 108.800 -0.027 0.000 2.456 161 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.204 161 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.204 161 G C -0.775 174.166 174.900 0.068 0.000 1.193 161 G CA 0.023 45.151 45.100 0.047 0.000 1.220 161 G HN 0.788 nan 8.290 nan 0.000 0.565 162 D N 1.786 122.238 120.400 0.086 0.000 2.468 162 D HA 0.502 5.141 4.640 -0.000 0.000 0.218 162 D C 1.741 178.072 176.300 0.050 0.000 1.155 162 D CA -0.288 53.772 54.000 0.100 0.000 0.924 162 D CB 0.053 40.950 40.800 0.161 0.000 1.029 162 D HN 0.373 nan 8.370 nan 0.000 0.515 163 L N 2.736 123.961 121.223 0.003 0.000 2.341 163 L HA 0.034 4.374 4.340 -0.000 0.000 0.214 163 L C 2.329 179.191 176.870 -0.012 0.000 1.115 163 L CA 0.395 55.213 54.840 -0.036 0.000 0.820 163 L CB -0.050 41.938 42.059 -0.118 0.000 0.944 163 L HN 0.326 nan 8.230 nan 0.000 0.452 164 K N -0.157 120.174 120.400 -0.113 0.000 2.076 164 K HA -0.132 4.187 4.320 -0.000 0.000 0.204 164 K C 1.938 178.402 176.600 -0.226 0.000 1.051 164 K CA 1.348 57.469 56.287 -0.277 0.000 0.949 164 K CB 0.078 32.235 32.500 -0.572 0.000 0.726 164 K HN 0.138 nan 8.250 nan 0.000 0.443 165 Y N 0.038 120.407 120.300 0.114 0.000 2.476 165 Y HA 0.222 4.772 4.550 -0.000 0.000 0.283 165 Y C 1.228 177.092 175.900 -0.059 0.000 1.109 165 Y CA 0.123 58.269 58.100 0.078 0.000 1.246 165 Y CB -0.286 38.210 38.460 0.059 0.000 1.068 165 Y HN -0.003 nan 8.280 nan 0.000 0.552 166 G N 1.781 110.574 108.800 -0.012 0.000 2.369 166 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.287 166 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.287 166 G C 1.258 175.844 174.900 -0.523 0.000 1.009 166 G CA -0.180 44.831 45.100 -0.149 0.000 1.393 166 G HN 0.299 nan 8.290 nan 0.000 0.432 167 R N 1.705 122.032 120.500 -0.288 0.000 2.133 167 R HA -0.228 4.111 4.340 -0.000 0.000 0.245 167 R C 2.816 179.045 176.300 -0.117 0.000 1.137 167 R CA 2.538 58.536 56.100 -0.171 0.000 0.947 167 R CB -0.738 29.584 30.300 0.037 0.000 0.865 167 R HN 0.632 nan 8.270 nan 0.000 0.437 168 T N -0.921 113.616 114.554 -0.029 0.000 2.635 168 T HA -0.178 4.171 4.350 -0.000 0.000 0.267 168 T C 2.016 176.675 174.700 -0.068 0.000 1.040 168 T CA 2.148 64.264 62.100 0.028 0.000 1.156 168 T CB -1.152 67.815 68.868 0.165 0.000 0.863 168 T HN 0.299 nan 8.240 nan 0.000 0.430 169 V N -0.025 119.835 119.914 -0.089 0.000 2.626 169 V HA -0.093 4.027 4.120 -0.000 0.000 0.252 169 V C 2.490 178.528 176.094 -0.092 0.000 1.067 169 V CA 1.603 63.825 62.300 -0.131 0.000 1.081 169 V CB -1.170 30.641 31.823 -0.021 0.000 0.686 169 V HN 0.453 nan 8.190 nan 0.000 0.468 170 H N 1.218 120.219 119.070 -0.116 0.000 2.326 170 H HA 0.063 4.619 4.556 -0.000 0.000 0.301 170 H C 2.706 177.965 175.328 -0.116 0.000 1.081 170 H CA 1.675 57.628 56.048 -0.159 0.000 1.334 170 H CB -0.848 28.856 29.762 -0.096 0.000 1.385 170 H HN 0.509 nan 8.280 nan 0.000 0.504 171 S N 0.739 116.469 115.700 0.050 0.000 2.359 171 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 171 S C 2.280 176.874 174.600 -0.009 0.000 1.035 171 S CA 1.082 59.301 58.200 0.032 0.000 1.018 171 S CB -0.470 62.757 63.200 0.045 0.000 0.876 171 S HN 0.157 nan 8.310 nan 0.000 0.448 172 L N 1.758 122.939 121.223 -0.071 0.000 2.042 172 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 172 L C 2.285 179.135 176.870 -0.033 0.000 1.076 172 L CA 1.842 56.630 54.840 -0.086 0.000 0.749 172 L CB -1.288 40.604 42.059 -0.278 0.000 0.893 172 L HN 0.249 nan 8.230 nan 0.000 0.432 173 T N -0.948 113.542 114.554 -0.105 0.000 2.788 173 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 173 T C 1.791 176.406 174.700 -0.143 0.000 1.044 173 T CA 1.566 63.531 62.100 -0.224 0.000 1.139 173 T CB -0.158 68.487 68.868 -0.371 0.000 0.867 173 T HN 0.498 nan 8.240 nan 0.000 0.454 174 Q N 0.476 120.230 119.800 -0.077 0.000 2.123 174 Q HA 0.079 4.418 4.340 -0.000 0.000 0.199 174 Q C 2.764 178.789 176.000 0.042 0.000 0.966 174 Q CA 1.225 57.011 55.803 -0.027 0.000 0.845 174 Q CB -0.252 28.480 28.738 -0.009 0.000 0.907 174 Q HN 0.557 nan 8.270 nan 0.000 0.439 175 A N 1.149 124.016 122.820 0.078 0.000 1.854 175 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 175 A C 2.078 179.827 177.584 0.276 0.000 1.192 175 A CA 0.942 53.069 52.037 0.150 0.000 0.611 175 A CB -0.642 18.449 19.000 0.152 0.000 0.832 175 A HN 0.251 nan 8.150 nan 0.000 0.442 176 L N -0.561 120.837 121.223 0.293 0.000 2.201 176 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 176 L C 2.821 179.946 176.870 0.424 0.000 1.105 176 L CA 0.719 55.810 54.840 0.418 0.000 0.775 176 L CB -0.429 41.858 42.059 0.380 0.000 0.913 176 L HN 0.421 nan 8.230 nan 0.000 0.440 177 A N -0.131 122.871 122.820 0.304 0.000 2.225 177 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 177 A C 2.135 179.796 177.584 0.128 0.000 1.164 177 A CA 1.194 53.367 52.037 0.226 0.000 0.710 177 A CB -0.317 18.741 19.000 0.098 0.000 0.780 177 A HN 0.355 nan 8.150 nan 0.000 0.473 178 K N -1.685 118.760 120.400 0.076 0.000 2.393 178 K HA 0.206 4.526 4.320 -0.000 0.000 0.193 178 K C -0.707 175.746 176.600 -0.244 0.000 1.026 178 K CA 0.029 56.243 56.287 -0.121 0.000 1.064 178 K CB 0.171 32.512 32.500 -0.265 0.000 0.833 178 K HN 0.461 nan 8.250 nan 0.000 0.521 179 F N 0.954 120.943 119.950 0.065 0.000 2.509 179 F HA 0.227 4.754 4.527 -0.000 0.000 0.334 179 F C 0.430 176.255 175.800 0.041 0.000 1.060 179 F CA -1.126 56.903 58.000 0.048 0.000 0.997 179 F CB 0.970 39.998 39.000 0.048 0.000 1.271 179 F HN -0.169 nan 8.300 nan 0.000 0.488 180 D N -0.224 120.307 120.400 0.218 0.000 2.229 180 D HA 0.383 5.023 4.640 -0.000 0.000 0.249 180 D C 0.714 177.059 176.300 0.075 0.000 1.027 180 D CA 0.183 54.253 54.000 0.116 0.000 0.923 180 D CB 1.429 42.278 40.800 0.082 0.000 1.174 180 D HN 0.786 nan 8.370 nan 0.000 0.443 181 G N 1.538 110.363 108.800 0.042 0.000 2.249 181 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.273 181 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.273 181 G C 0.117 174.976 174.900 -0.067 0.000 1.036 181 G CA -0.212 44.886 45.100 -0.003 0.000 0.824 181 G HN 0.476 nan 8.290 nan 0.000 0.504 182 N N 0.049 118.692 118.700 -0.096 0.000 2.525 182 N HA 0.412 5.152 4.740 -0.000 0.000 0.271 182 N C 0.405 175.598 175.510 -0.528 0.000 1.194 182 N CA 0.106 52.961 53.050 -0.325 0.000 0.964 182 N CB 0.687 38.976 38.487 -0.330 0.000 1.126 182 N HN 0.341 nan 8.380 nan 0.000 0.452 183 R N 1.656 121.703 120.500 -0.754 0.000 2.476 183 R HA 0.375 4.715 4.340 -0.000 0.000 0.305 183 R C -1.002 174.689 176.300 -1.016 0.000 0.965 183 R CA -0.544 55.097 56.100 -0.765 0.000 0.867 183 R CB 0.898 30.722 30.300 -0.792 0.000 1.176 183 R HN 0.405 nan 8.270 nan 0.000 0.447 184 F N 2.750 122.353 119.950 -0.580 0.000 2.450 184 F HA 0.428 4.955 4.527 -0.000 0.000 0.332 184 F C -0.348 174.790 175.800 -1.103 0.000 1.093 184 F CA -0.768 56.798 58.000 -0.723 0.000 1.003 184 F CB 1.136 39.718 39.000 -0.696 0.000 1.151 184 F HN 0.331 nan 8.300 nan 0.000 0.474 185 Y N 2.191 122.329 120.300 -0.269 0.000 2.341 185 Y HA 0.531 5.081 4.550 -0.000 0.000 0.338 185 Y C -1.016 174.757 175.900 -0.212 0.000 0.965 185 Y CA -1.223 56.789 58.100 -0.146 0.000 1.108 185 Y CB 1.012 39.523 38.460 0.085 0.000 1.180 185 Y HN 0.310 nan 8.280 nan 0.000 0.458 186 F N 4.195 124.288 119.950 0.239 0.000 2.388 186 F HA 0.534 5.061 4.527 -0.000 0.000 0.358 186 F C -0.588 175.231 175.800 0.032 0.000 1.122 186 F CA -1.516 56.539 58.000 0.092 0.000 1.056 186 F CB 0.779 39.778 39.000 -0.002 0.000 1.155 186 F HN 0.237 nan 8.300 nan 0.000 0.461 187 I N 3.549 124.177 120.570 0.097 0.000 2.382 187 I HA 0.702 4.872 4.170 -0.000 0.000 0.285 187 I C -0.291 175.608 176.117 -0.363 0.000 1.007 187 I CA -0.303 60.896 61.300 -0.168 0.000 1.142 187 I CB 1.296 39.145 38.000 -0.250 0.000 1.289 187 I HN 0.662 nan 8.210 nan 0.000 0.453 188 A N 7.569 130.174 122.820 -0.359 0.000 2.547 188 A HA 0.868 5.188 4.320 -0.000 0.000 0.297 188 A C -2.904 174.690 177.584 0.017 0.000 1.056 188 A CA -1.366 50.553 52.037 -0.198 0.000 0.688 188 A CB 1.457 20.424 19.000 -0.055 0.000 1.282 188 A HN 0.385 nan 8.150 nan 0.000 0.400 189 P HA 0.068 nan 4.420 nan 0.000 0.265 189 P C -0.120 177.270 177.300 0.150 0.000 1.193 189 P CA 0.227 63.530 63.100 0.338 0.000 0.765 189 P CB 0.674 32.551 31.700 0.294 0.000 0.823 190 D N 2.636 123.106 120.400 0.117 0.000 2.228 190 D HA -0.163 4.476 4.640 -0.000 0.000 0.203 190 D C 1.735 178.060 176.300 0.042 0.000 0.988 190 D CA 1.564 55.602 54.000 0.063 0.000 0.864 190 D CB -0.061 40.775 40.800 0.059 0.000 0.928 190 D HN 0.472 nan 8.370 nan 0.000 0.469 191 A N 0.287 123.144 122.820 0.062 0.000 2.119 191 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 191 A C 1.971 179.577 177.584 0.038 0.000 1.153 191 A CA 0.579 52.652 52.037 0.059 0.000 0.692 191 A CB -0.151 18.902 19.000 0.089 0.000 0.799 191 A HN 0.204 nan 8.150 nan 0.000 0.458 192 L N -0.623 120.619 121.223 0.032 0.000 3.014 192 L HA 0.342 4.682 4.340 -0.000 0.000 0.263 192 L C 0.882 177.707 176.870 -0.074 0.000 1.207 192 L CA -0.404 54.430 54.840 -0.010 0.000 1.017 192 L CB 0.145 42.252 42.059 0.081 0.000 1.360 192 L HN 0.301 nan 8.230 nan 0.000 0.560 193 A N 0.598 123.366 122.820 -0.085 0.000 2.466 193 A HA 0.223 4.543 4.320 -0.000 0.000 0.238 193 A C 0.235 177.685 177.584 -0.224 0.000 1.074 193 A CA -0.328 51.633 52.037 -0.128 0.000 0.774 193 A CB 0.164 19.101 19.000 -0.105 0.000 1.015 193 A HN 0.266 nan 8.150 nan 0.000 0.498 194 M N 4.110 123.517 119.600 -0.323 0.000 2.390 194 M HA 0.156 4.636 4.480 -0.000 0.000 0.353 194 M C -1.824 174.181 176.300 -0.492 0.000 1.623 194 M CA -1.520 53.474 55.300 -0.511 0.000 1.065 194 M CB 0.010 32.060 32.600 -0.917 0.000 2.025 194 M HN 0.481 nan 8.290 nan 0.000 0.461 195 P HA -0.016 nan 4.420 nan 0.000 0.268 195 P C -0.082 176.983 177.300 -0.390 0.000 1.205 195 P CA -0.016 62.868 63.100 -0.359 0.000 0.771 195 P CB 0.652 32.178 31.700 -0.289 0.000 0.858 196 E N 2.401 122.477 120.200 -0.206 0.000 2.136 196 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 196 E C 1.743 178.243 176.600 -0.167 0.000 1.019 196 E CA 1.888 58.188 56.400 -0.168 0.000 0.819 196 E CB -0.889 28.779 29.700 -0.053 0.000 0.739 196 E HN 0.719 nan 8.360 nan 0.000 0.458 197 Y N -0.828 119.349 120.300 -0.205 0.000 2.483 197 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 197 Y C 1.955 177.724 175.900 -0.218 0.000 1.143 197 Y CA 0.479 58.471 58.100 -0.179 0.000 1.289 197 Y CB -0.262 38.104 38.460 -0.156 0.000 0.983 197 Y HN -0.070 nan 8.280 nan 0.000 0.556 198 I N 0.777 120.831 120.570 -0.860 0.000 2.270 198 I HA -0.172 3.998 4.170 -0.000 0.000 0.239 198 I C 2.423 178.210 176.117 -0.550 0.000 1.080 198 I CA 0.877 61.726 61.300 -0.751 0.000 1.383 198 I CB -1.103 36.341 38.000 -0.927 0.000 1.097 198 I HN 0.345 nan 8.210 nan 0.000 0.420 199 L N 0.548 121.387 121.223 -0.641 0.000 2.051 199 L HA -0.284 4.056 4.340 -0.000 0.000 0.214 199 L C 2.196 178.940 176.870 -0.210 0.000 1.076 199 L CA 1.504 55.962 54.840 -0.638 0.000 0.758 199 L CB -0.933 40.718 42.059 -0.680 0.000 0.890 199 L HN 0.229 nan 8.230 nan 0.000 0.433 200 D N -0.289 120.029 120.400 -0.137 0.000 2.123 200 D HA -0.215 4.424 4.640 -0.000 0.000 0.196 200 D C 2.155 178.456 176.300 0.001 0.000 0.992 200 D CA 1.270 55.260 54.000 -0.017 0.000 0.833 200 D CB -0.137 40.660 40.800 -0.005 0.000 0.954 200 D HN 0.257 nan 8.370 nan 0.000 0.455 201 M N 0.129 119.700 119.600 -0.049 0.000 2.254 201 M HA -0.067 4.412 4.480 -0.000 0.000 0.265 201 M C 1.714 178.015 176.300 0.002 0.000 1.066 201 M CA 0.946 56.232 55.300 -0.023 0.000 1.123 201 M CB -0.216 32.355 32.600 -0.048 0.000 1.388 201 M HN 0.008 nan 8.290 nan 0.000 0.425 202 L N 0.110 121.323 121.223 -0.016 0.000 2.093 202 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 202 L C 2.163 179.158 176.870 0.209 0.000 1.085 202 L CA 1.134 56.026 54.840 0.087 0.000 0.755 202 L CB -1.044 41.033 42.059 0.029 0.000 0.904 202 L HN 0.274 nan 8.230 nan 0.000 0.435 203 D N 0.203 120.744 120.400 0.235 0.000 2.084 203 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 203 D C 1.959 178.325 176.300 0.110 0.000 0.990 203 D CA 1.374 55.496 54.000 0.204 0.000 0.826 203 D CB -0.108 40.810 40.800 0.196 0.000 0.971 203 D HN 0.390 nan 8.370 nan 0.000 0.453 204 E N 0.960 121.208 120.200 0.080 0.000 2.219 204 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 204 E C 1.204 177.833 176.600 0.048 0.000 0.998 204 E CA 1.043 57.474 56.400 0.051 0.000 0.818 204 E CB 0.149 29.872 29.700 0.038 0.000 0.741 204 E HN 0.158 nan 8.360 nan 0.000 0.477 205 K N -1.051 119.386 120.400 0.063 0.000 2.374 205 K HA 0.103 4.422 4.320 -0.000 0.000 0.196 205 K C 0.785 177.424 176.600 0.065 0.000 1.023 205 K CA 0.484 56.806 56.287 0.059 0.000 1.103 205 K CB 0.877 33.416 32.500 0.064 0.000 0.848 205 K HN 0.264 nan 8.250 nan 0.000 0.528 206 G N 2.404 111.246 108.800 0.071 0.000 2.198 206 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 206 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 206 G C 0.034 174.975 174.900 0.068 0.000 1.025 206 G CA -0.033 45.099 45.100 0.054 0.000 0.769 206 G HN 0.273 nan 8.290 nan 0.000 0.507 207 I N 1.286 121.934 120.570 0.131 0.000 2.342 207 I HA 0.513 4.683 4.170 -0.000 0.000 0.291 207 I C 1.050 177.303 176.117 0.227 0.000 1.010 207 I CA -0.311 61.096 61.300 0.179 0.000 1.308 207 I CB 1.433 39.589 38.000 0.261 0.000 1.400 207 I HN 0.319 nan 8.210 nan 0.000 0.488 208 A N 8.882 131.755 122.820 0.088 0.000 2.440 208 A HA 0.485 4.804 4.320 -0.000 0.000 0.251 208 A C -0.708 176.919 177.584 0.072 0.000 1.089 208 A CA -0.156 51.859 52.037 -0.036 0.000 0.779 208 A CB 0.284 19.198 19.000 -0.143 0.000 1.022 208 A HN 0.845 nan 8.150 nan 0.000 0.492 209 W N 0.550 121.774 121.300 -0.125 0.000 3.137 209 W HA 0.667 5.327 4.660 -0.000 0.000 0.324 209 W C -0.769 175.631 176.519 -0.198 0.000 1.253 209 W CA -0.278 56.923 57.345 -0.240 0.000 1.183 209 W CB 0.701 30.091 29.460 -0.117 0.000 1.424 209 W HN 1.199 nan 8.180 nan 0.000 0.566 210 S N 0.652 116.355 115.700 0.006 0.000 2.638 210 S HA 0.787 5.257 4.470 -0.000 0.000 0.274 210 S C -1.946 172.682 174.600 0.046 0.000 1.157 210 S CA -0.881 57.307 58.200 -0.020 0.000 0.826 210 S CB 2.264 65.390 63.200 -0.124 0.000 1.139 210 S HN 0.354 nan 8.310 nan 0.000 0.474 211 L N 2.292 123.481 121.223 -0.057 0.000 2.329 211 L HA 0.632 4.972 4.340 -0.000 0.000 0.279 211 L C -0.301 176.345 176.870 -0.375 0.000 1.014 211 L CA -0.110 54.721 54.840 -0.015 0.000 0.814 211 L CB 1.271 43.403 42.059 0.122 0.000 1.257 211 L HN 0.790 nan 8.230 nan 0.000 0.424 212 H N 0.831 119.971 119.070 0.118 0.000 2.797 212 H HA 0.436 4.992 4.556 -0.000 0.000 0.372 212 H C 0.095 175.450 175.328 0.045 0.000 1.168 212 H CA -0.509 55.586 56.048 0.078 0.000 1.163 212 H CB 2.092 31.892 29.762 0.063 0.000 1.778 212 H HN 0.523 nan 8.280 nan 0.000 0.551 213 S N 0.712 116.513 115.700 0.167 0.000 2.439 213 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 213 S C 0.800 175.546 174.600 0.244 0.000 1.029 213 S CA 0.258 58.564 58.200 0.176 0.000 0.946 213 S CB 0.269 63.568 63.200 0.165 0.000 0.797 213 S HN 0.669 nan 8.310 nan 0.000 0.504 214 S N -0.114 115.701 115.700 0.191 0.000 2.570 214 S HA 0.591 5.061 4.470 -0.000 0.000 0.286 214 S C 0.654 175.308 174.600 0.089 0.000 1.099 214 S CA -0.852 57.467 58.200 0.200 0.000 0.913 214 S CB 0.932 64.224 63.200 0.154 0.000 1.085 214 S HN 0.116 nan 8.310 nan 0.000 0.480 215 I N 1.226 121.839 120.570 0.072 0.000 2.361 215 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 215 I C 2.865 178.954 176.117 -0.045 0.000 1.133 215 I CA 1.534 62.832 61.300 -0.004 0.000 1.413 215 I CB -0.340 37.668 38.000 0.013 0.000 1.073 215 I HN 0.891 nan 8.210 nan 0.000 0.424 216 E N 2.174 122.364 120.200 -0.017 0.000 2.130 216 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 216 E C 1.744 178.302 176.600 -0.070 0.000 0.998 216 E CA 1.765 58.143 56.400 -0.038 0.000 0.806 216 E CB -0.167 29.529 29.700 -0.007 0.000 0.738 216 E HN 0.591 nan 8.360 nan 0.000 0.459 217 E N -0.362 119.797 120.200 -0.068 0.000 2.160 217 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 217 E C 1.814 178.258 176.600 -0.260 0.000 0.991 217 E CA 1.297 57.626 56.400 -0.119 0.000 0.810 217 E CB 0.195 29.857 29.700 -0.063 0.000 0.742 217 E HN 0.121 nan 8.360 nan 0.000 0.466 218 V N 0.056 119.779 119.914 -0.319 0.000 3.477 218 V HA -0.013 4.107 4.120 -0.000 0.000 0.297 218 V C 1.363 177.245 176.094 -0.354 0.000 1.433 218 V CA 0.077 62.091 62.300 -0.476 0.000 1.052 218 V CB 0.402 31.794 31.823 -0.718 0.000 0.895 218 V HN 0.193 nan 8.190 nan 0.000 0.438 219 M N 1.595 121.059 119.600 -0.227 0.000 2.089 219 M HA -0.199 4.281 4.480 -0.000 0.000 0.257 219 M C 2.100 178.296 176.300 -0.173 0.000 1.071 219 M CA 2.695 57.886 55.300 -0.182 0.000 1.096 219 M CB -0.839 31.679 32.600 -0.137 0.000 1.330 219 M HN 0.354 nan 8.290 nan 0.000 0.403 220 A N -0.933 121.795 122.820 -0.154 0.000 1.986 220 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 220 A C 1.952 179.456 177.584 -0.133 0.000 1.171 220 A CA 1.934 53.897 52.037 -0.124 0.000 0.640 220 A CB -0.660 18.280 19.000 -0.101 0.000 0.811 220 A HN 0.632 nan 8.150 nan 0.000 0.451 221 E N -0.831 119.270 120.200 -0.165 0.000 2.476 221 E HA 0.220 4.570 4.350 -0.000 0.000 0.196 221 E C -0.652 175.875 176.600 -0.122 0.000 1.029 221 E CA -0.003 56.311 56.400 -0.143 0.000 0.896 221 E CB 0.561 30.222 29.700 -0.064 0.000 1.012 221 E HN 0.277 nan 8.360 nan 0.000 0.475 222 V N 1.798 121.628 119.914 -0.139 0.000 2.483 222 V HA 0.097 4.217 4.120 -0.000 0.000 0.295 222 V C 0.769 176.827 176.094 -0.059 0.000 1.035 222 V CA -0.289 61.966 62.300 -0.076 0.000 0.896 222 V CB 1.949 33.673 31.823 -0.164 0.000 0.986 222 V HN 0.038 nan 8.190 nan 0.000 0.447 223 D N 3.239 123.637 120.400 -0.003 0.000 2.338 223 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 223 D C 0.050 176.344 176.300 -0.009 0.000 0.967 223 D CA 0.874 54.861 54.000 -0.021 0.000 0.896 223 D CB 0.991 41.784 40.800 -0.012 0.000 1.028 223 D HN 0.192 nan 8.370 nan 0.000 0.493 224 I N 1.701 122.289 120.570 0.031 0.000 2.499 224 I HA 0.230 4.399 4.170 -0.000 0.000 0.288 224 I C -1.082 175.093 176.117 0.097 0.000 1.048 224 I CA -0.772 60.565 61.300 0.061 0.000 1.062 224 I CB 2.595 40.640 38.000 0.076 0.000 1.238 224 I HN -0.130 nan 8.210 nan 0.000 0.426 225 L N 8.523 129.804 121.223 0.096 0.000 2.316 225 L HA 0.440 4.779 4.340 -0.000 0.000 0.280 225 L C -1.587 175.366 176.870 0.138 0.000 1.006 225 L CA -0.370 54.529 54.840 0.098 0.000 0.836 225 L CB 1.167 43.246 42.059 0.033 0.000 1.221 225 L HN 0.427 nan 8.230 nan 0.000 0.418 226 Y N 6.254 126.589 120.300 0.058 0.000 2.385 226 Y HA 0.569 5.119 4.550 -0.000 0.000 0.341 226 Y C -0.446 175.442 175.900 -0.020 0.000 0.965 226 Y CA -0.783 57.340 58.100 0.037 0.000 1.180 226 Y CB 0.906 39.405 38.460 0.064 0.000 1.139 226 Y HN 0.495 nan 8.280 nan 0.000 0.502 227 M N 4.820 124.233 119.600 -0.312 0.000 2.233 227 M HA 0.310 4.790 4.480 -0.000 0.000 0.355 227 M C -0.153 175.774 176.300 -0.623 0.000 1.191 227 M CA -0.059 55.046 55.300 -0.324 0.000 1.101 227 M CB 1.258 33.706 32.600 -0.253 0.000 1.592 227 M HN 0.554 nan 8.290 nan 0.000 0.461 228 T N 2.156 116.508 114.554 -0.337 0.000 2.932 228 T HA 0.423 4.773 4.350 -0.000 0.000 0.289 228 T C -0.038 174.594 174.700 -0.115 0.000 1.039 228 T CA -0.691 61.240 62.100 -0.281 0.000 1.024 228 T CB 1.931 70.776 68.868 -0.038 0.000 1.090 228 T HN 0.430 nan 8.240 nan 0.000 0.496 229 R N 2.257 122.773 120.500 0.026 0.000 2.347 229 R HA 0.265 4.605 4.340 -0.000 0.000 0.304 229 R C -1.015 175.374 176.300 0.149 0.000 1.072 229 R CA -0.158 56.037 56.100 0.159 0.000 0.980 229 R CB 0.100 30.515 30.300 0.191 0.000 0.986 229 R HN 0.402 nan 8.270 nan 0.000 0.448 230 V N 6.339 126.368 119.914 0.193 0.000 2.372 230 V HA 0.046 4.166 4.120 -0.000 0.000 0.261 230 V C 0.211 176.454 176.094 0.248 0.000 1.055 230 V CA -0.429 62.018 62.300 0.245 0.000 0.930 230 V CB 1.005 33.018 31.823 0.316 0.000 1.031 230 V HN 0.640 nan 8.190 nan 0.000 0.479 231 Q N 4.596 124.497 119.800 0.168 0.000 2.257 231 Q HA 0.027 4.367 4.340 -0.000 0.000 0.273 231 Q C 1.475 177.488 176.000 0.021 0.000 1.153 231 Q CA 0.113 55.964 55.803 0.079 0.000 0.922 231 Q CB 0.318 29.085 28.738 0.047 0.000 1.242 231 Q HN 0.432 nan 8.270 nan 0.000 0.409 232 K N 2.967 123.266 120.400 -0.167 0.000 2.089 232 K HA -0.254 4.065 4.320 -0.000 0.000 0.210 232 K C 0.521 176.947 176.600 -0.289 0.000 1.048 232 K CA 1.856 57.789 56.287 -0.591 0.000 0.926 232 K CB 0.277 32.368 32.500 -0.681 0.000 0.714 232 K HN 0.639 nan 8.250 nan 0.000 0.448 233 E N -0.378 119.733 120.200 -0.148 0.000 2.472 233 E HA -0.119 4.231 4.350 -0.000 0.000 0.200 233 E C 1.691 178.273 176.600 -0.030 0.000 1.046 233 E CA 0.592 56.945 56.400 -0.079 0.000 0.871 233 E CB -0.134 29.526 29.700 -0.066 0.000 0.806 233 E HN 0.086 nan 8.360 nan 0.000 0.533 234 R N 0.044 120.552 120.500 0.012 0.000 2.275 234 R HA 0.229 4.568 4.340 -0.000 0.000 0.199 234 R C -0.078 176.285 176.300 0.105 0.000 0.989 234 R CA 0.493 56.628 56.100 0.058 0.000 1.016 234 R CB 0.157 30.534 30.300 0.129 0.000 0.918 234 R HN 0.146 nan 8.270 nan 0.000 0.473 235 L N -1.032 120.258 121.223 0.112 0.000 2.277 235 L HA 0.396 4.736 4.340 -0.000 0.000 0.254 235 L C -0.619 176.301 176.870 0.084 0.000 1.044 235 L CA -1.512 53.407 54.840 0.132 0.000 0.842 235 L CB 1.824 44.017 42.059 0.223 0.000 1.422 235 L HN 0.052 nan 8.230 nan 0.000 0.422 236 D N -0.703 119.745 120.400 0.080 0.000 2.313 236 D HA 0.203 4.842 4.640 -0.000 0.000 0.247 236 D C -2.118 174.228 176.300 0.076 0.000 1.094 236 D CA -1.324 52.708 54.000 0.054 0.000 0.925 236 D CB 1.148 41.975 40.800 0.045 0.000 1.188 236 D HN 0.145 nan 8.370 nan 0.000 0.430 237 P HA -0.200 nan 4.420 nan 0.000 0.218 237 P C 0.802 178.165 177.300 0.104 0.000 1.152 237 P CA 1.366 64.503 63.100 0.062 0.000 0.857 237 P CB 0.079 31.791 31.700 0.021 0.000 0.787 238 S N -1.374 114.370 115.700 0.073 0.000 2.527 238 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 238 S C 1.805 176.444 174.600 0.065 0.000 0.985 238 S CA 0.473 58.709 58.200 0.061 0.000 0.921 238 S CB -0.393 62.830 63.200 0.039 0.000 0.772 238 S HN 0.341 nan 8.310 nan 0.000 0.529 239 E N 0.287 120.539 120.200 0.087 0.000 2.102 239 E HA -0.070 4.279 4.350 -0.000 0.000 0.190 239 E C 1.662 178.313 176.600 0.085 0.000 0.971 239 E CA 0.297 56.742 56.400 0.075 0.000 0.821 239 E CB -0.156 29.595 29.700 0.086 0.000 0.777 239 E HN 0.570 nan 8.360 nan 0.000 0.460 240 Y N 1.004 121.310 120.300 0.010 0.000 2.014 240 Y HA -0.283 4.267 4.550 -0.000 0.000 0.270 240 Y C 2.173 178.066 175.900 -0.011 0.000 1.145 240 Y CA 2.363 60.468 58.100 0.009 0.000 1.106 240 Y CB -0.423 38.046 38.460 0.015 0.000 0.968 240 Y HN 0.137 nan 8.280 nan 0.000 0.484 241 A N -0.265 122.637 122.820 0.135 0.000 2.125 241 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 241 A C 0.943 178.488 177.584 -0.066 0.000 1.156 241 A CA 1.387 53.435 52.037 0.018 0.000 0.671 241 A CB -0.930 18.121 19.000 0.085 0.000 0.794 241 A HN 0.629 nan 8.150 nan 0.000 0.459 242 N N -0.355 118.311 118.700 -0.055 0.000 2.898 242 N HA 0.424 5.164 4.740 -0.000 0.000 0.245 242 N C -0.389 175.060 175.510 -0.101 0.000 1.185 242 N CA -0.315 52.696 53.050 -0.065 0.000 0.879 242 N CB 0.806 39.279 38.487 -0.023 0.000 1.157 242 N HN -0.048 nan 8.380 nan 0.000 0.503 243 V N 2.145 121.953 119.914 -0.177 0.000 4.813 243 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 243 V C 1.531 177.519 176.094 -0.177 0.000 1.377 243 V CA -0.556 61.612 62.300 -0.220 0.000 0.774 243 V CB 0.706 32.277 31.823 -0.421 0.000 1.308 243 V HN 0.447 nan 8.190 nan 0.000 0.426 244 K N -0.154 120.130 120.400 -0.194 0.000 2.217 244 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 244 K C 0.834 177.371 176.600 -0.105 0.000 1.051 244 K CA 1.398 57.615 56.287 -0.116 0.000 0.952 244 K CB 0.226 32.674 32.500 -0.087 0.000 0.736 244 K HN 0.659 nan 8.250 nan 0.000 0.453 245 A N -1.339 121.390 122.820 -0.151 0.000 2.134 245 A HA 0.168 4.488 4.320 -0.000 0.000 0.169 245 A C -0.086 177.383 177.584 -0.191 0.000 1.465 245 A CA -0.092 51.872 52.037 -0.122 0.000 1.855 245 A CB 0.748 19.698 19.000 -0.083 0.000 1.812 245 A HN 0.076 nan 8.150 nan 0.000 0.866 246 Q N -2.761 116.871 119.800 -0.279 0.000 2.915 246 Q HA 0.397 4.736 4.340 -0.000 0.000 0.332 246 Q C -1.957 173.731 176.000 -0.520 0.000 0.772 246 Q CA -0.312 55.248 55.803 -0.405 0.000 0.945 246 Q CB 0.153 28.753 28.738 -0.230 0.000 1.360 246 Q HN 0.495 nan 8.270 nan 0.000 0.486 247 F N 1.118 121.033 119.950 -0.058 0.000 2.576 247 F HA 0.355 4.882 4.527 -0.000 0.000 0.365 247 F C 0.047 175.833 175.800 -0.024 0.000 1.506 247 F CA -0.690 57.293 58.000 -0.029 0.000 1.113 247 F CB 0.943 39.934 39.000 -0.015 0.000 1.293 247 F HN 0.165 nan 8.300 nan 0.000 0.540 248 V N -0.277 119.700 119.914 0.106 0.000 2.667 248 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 248 V C -0.715 175.411 176.094 0.055 0.000 1.048 248 V CA -1.070 61.268 62.300 0.064 0.000 0.928 248 V CB 2.402 34.239 31.823 0.024 0.000 1.004 248 V HN 0.217 nan 8.190 nan 0.000 0.444 249 L N 4.120 125.367 121.223 0.040 0.000 2.317 249 L HA 0.765 5.105 4.340 -0.000 0.000 0.281 249 L C -0.010 176.873 176.870 0.021 0.000 1.024 249 L CA -0.140 54.715 54.840 0.026 0.000 0.810 249 L CB 1.374 43.447 42.059 0.025 0.000 1.240 249 L HN 0.851 nan 8.230 nan 0.000 0.427 250 R N 3.118 123.623 120.500 0.008 0.000 2.795 250 R HA 0.609 4.949 4.340 -0.000 0.000 0.275 250 R C 0.533 176.823 176.300 -0.017 0.000 0.981 250 R CA -0.283 55.824 56.100 0.011 0.000 0.917 250 R CB 1.736 32.041 30.300 0.010 0.000 1.202 250 R HN 0.803 nan 8.270 nan 0.000 0.469 251 A N 0.954 123.778 122.820 0.008 0.000 1.978 251 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 251 A C 1.883 179.312 177.584 -0.259 0.000 1.170 251 A CA 2.134 54.159 52.037 -0.020 0.000 0.636 251 A CB -0.573 18.488 19.000 0.102 0.000 0.810 251 A HN 0.813 nan 8.150 nan 0.000 0.448 252 S N 1.019 116.621 115.700 -0.165 0.000 2.365 252 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 252 S C 1.348 175.713 174.600 -0.392 0.000 1.039 252 S CA 1.490 59.543 58.200 -0.245 0.000 1.033 252 S CB -0.728 62.468 63.200 -0.006 0.000 0.887 252 S HN 0.573 nan 8.310 nan 0.000 0.447 253 D N 2.027 122.297 120.400 -0.217 0.000 2.221 253 D HA -0.026 4.614 4.640 -0.000 0.000 0.204 253 D C 1.532 177.701 176.300 -0.218 0.000 0.982 253 D CA 0.759 54.663 54.000 -0.161 0.000 0.857 253 D CB -0.446 40.303 40.800 -0.086 0.000 0.934 253 D HN 0.425 nan 8.370 nan 0.000 0.475 254 L N 0.221 121.249 121.223 -0.325 0.000 2.599 254 L HA 0.002 4.342 4.340 -0.000 0.000 0.230 254 L C 1.464 178.192 176.870 -0.236 0.000 1.141 254 L CA 0.192 54.865 54.840 -0.278 0.000 0.877 254 L CB -0.201 41.735 42.059 -0.204 0.000 1.009 254 L HN 0.024 nan 8.230 nan 0.000 0.447 255 H N -0.419 118.650 119.070 -0.002 0.000 2.559 255 H HA -0.002 4.554 4.556 -0.000 0.000 0.273 255 H C 1.284 176.613 175.328 0.001 0.000 1.000 255 H CA 0.597 56.655 56.048 0.016 0.000 1.195 255 H CB -0.124 29.649 29.762 0.018 0.000 1.368 255 H HN 0.362 nan 8.280 nan 0.000 0.592 256 N N -0.107 118.616 118.700 0.038 0.000 2.280 256 N HA 0.182 4.922 4.740 -0.000 0.000 0.192 256 N C 0.153 175.648 175.510 -0.026 0.000 1.109 256 N CA 0.082 53.138 53.050 0.009 0.000 0.855 256 N CB 0.649 39.123 38.487 -0.021 0.000 0.974 256 N HN 0.159 nan 8.380 nan 0.000 0.482 257 A N 0.848 123.636 122.820 -0.054 0.000 2.407 257 A HA 0.220 4.540 4.320 -0.000 0.000 0.248 257 A C 0.186 177.762 177.584 -0.012 0.000 1.082 257 A CA -0.281 51.687 52.037 -0.115 0.000 0.785 257 A CB 0.360 19.149 19.000 -0.352 0.000 1.020 257 A HN 0.207 nan 8.150 nan 0.000 0.489 258 K N 1.157 121.537 120.400 -0.033 0.000 2.380 258 K HA 0.266 4.586 4.320 -0.000 0.000 0.267 258 K C 1.331 177.991 176.600 0.100 0.000 0.990 258 K CA 0.325 56.613 56.287 0.002 0.000 0.946 258 K CB 0.426 32.900 32.500 -0.044 0.000 0.937 258 K HN 0.707 nan 8.250 nan 0.000 0.491 259 A N 2.690 125.549 122.820 0.065 0.000 1.940 259 A HA -0.205 4.114 4.320 -0.000 0.000 0.219 259 A C 1.585 179.181 177.584 0.020 0.000 1.176 259 A CA 1.863 53.927 52.037 0.046 0.000 0.631 259 A CB -0.644 18.343 19.000 -0.022 0.000 0.814 259 A HN 0.945 nan 8.150 nan 0.000 0.446 260 N N -0.905 117.787 118.700 -0.013 0.000 2.449 260 N HA -0.011 4.729 4.740 -0.000 0.000 0.191 260 N C 0.546 176.034 175.510 -0.037 0.000 1.161 260 N CA 0.053 53.066 53.050 -0.061 0.000 0.863 260 N CB -0.171 38.266 38.487 -0.083 0.000 0.980 260 N HN 0.363 nan 8.380 nan 0.000 0.458 261 M N 1.916 121.548 119.600 0.054 0.000 2.217 261 M HA 0.134 4.614 4.480 -0.000 0.000 0.352 261 M C -0.711 175.622 176.300 0.056 0.000 1.376 261 M CA 0.293 55.594 55.300 0.002 0.000 1.107 261 M CB 0.573 33.097 32.600 -0.126 0.000 1.723 261 M HN -0.094 nan 8.290 nan 0.000 0.461 262 K N 4.311 124.701 120.400 -0.016 0.000 2.270 262 K HA 0.523 4.843 4.320 -0.000 0.000 0.255 262 K C -1.257 175.391 176.600 0.080 0.000 0.936 262 K CA -0.685 55.607 56.287 0.009 0.000 0.809 262 K CB 2.030 34.453 32.500 -0.129 0.000 1.131 262 K HN 0.519 nan 8.250 nan 0.000 0.427 263 V N 4.116 124.125 119.914 0.160 0.000 2.406 263 V HA 0.297 4.417 4.120 -0.000 0.000 0.272 263 V C -0.125 176.123 176.094 0.256 0.000 1.043 263 V CA -0.791 61.620 62.300 0.185 0.000 0.915 263 V CB 0.880 32.852 31.823 0.248 0.000 0.988 263 V HN 0.472 nan 8.190 nan 0.000 0.466 264 L N 4.583 125.903 121.223 0.162 0.000 2.342 264 L HA 0.712 5.052 4.340 -0.000 0.000 0.271 264 L C -0.411 176.391 176.870 -0.112 0.000 1.008 264 L CA -0.233 54.673 54.840 0.111 0.000 0.818 264 L CB 1.753 43.895 42.059 0.138 0.000 1.296 264 L HN 0.685 nan 8.230 nan 0.000 0.427 265 H N 3.590 122.544 119.070 -0.193 0.000 3.099 265 H HA 0.300 4.856 4.556 -0.000 0.000 0.342 265 H C -2.420 172.780 175.328 -0.214 0.000 1.054 265 H CA -1.324 54.527 56.048 -0.328 0.000 1.328 265 H CB 2.936 32.515 29.762 -0.305 0.000 1.876 265 H HN 0.334 nan 8.280 nan 0.000 0.495 266 P HA -0.071 nan 4.420 nan 0.000 0.223 266 P C -0.000 177.418 177.300 0.196 0.000 1.144 266 P CA 0.440 63.639 63.100 0.164 0.000 0.783 266 P CB 0.872 32.660 31.700 0.146 0.000 0.771 267 L N -2.667 118.698 121.223 0.235 0.000 0.653 267 L HA -0.151 4.189 4.340 -0.000 0.000 0.357 267 L C -2.310 174.577 176.870 0.028 0.000 1.005 267 L CA -0.677 54.102 54.840 -0.101 0.000 1.221 267 L CB -1.712 40.301 42.059 -0.077 0.000 0.046 267 L HN 0.053 nan 8.230 nan 0.000 0.116 268 P HA 0.306 nan 4.420 nan 0.000 0.278 268 P C -1.097 176.049 177.300 -0.257 0.000 1.238 268 P CA -0.492 62.556 63.100 -0.087 0.000 0.794 268 P CB 0.961 32.653 31.700 -0.013 0.000 0.955 269 R N 3.111 123.404 120.500 -0.346 0.000 2.360 269 R HA 0.327 4.666 4.340 -0.000 0.000 0.318 269 R C -0.628 175.575 176.300 -0.162 0.000 0.950 269 R CA -0.345 55.489 56.100 -0.442 0.000 0.837 269 R CB 0.810 30.694 30.300 -0.693 0.000 1.165 269 R HN 0.257 nan 8.270 nan 0.000 0.458 270 V N 3.531 123.405 119.914 -0.068 0.000 2.543 270 V HA -0.019 4.101 4.120 -0.000 0.000 0.232 270 V C 0.900 176.998 176.094 0.006 0.000 1.087 270 V CA 1.787 64.081 62.300 -0.011 0.000 1.113 270 V CB -0.164 31.673 31.823 0.023 0.000 0.779 270 V HN 0.921 nan 8.190 nan 0.000 0.495 271 D N -1.301 119.124 120.400 0.041 0.000 2.516 271 D HA -0.027 4.613 4.640 -0.000 0.000 0.241 271 D C 1.401 177.729 176.300 0.047 0.000 1.246 271 D CA 0.154 54.182 54.000 0.045 0.000 0.808 271 D CB -0.285 40.560 40.800 0.074 0.000 1.147 271 D HN 0.417 nan 8.370 nan 0.000 0.527 272 E N 1.352 121.587 120.200 0.059 0.000 2.338 272 E HA -0.057 4.293 4.350 -0.000 0.000 0.197 272 E C 0.475 177.093 176.600 0.030 0.000 1.007 272 E CA 0.516 56.956 56.400 0.067 0.000 0.849 272 E CB 0.421 30.187 29.700 0.109 0.000 0.774 272 E HN 0.464 nan 8.360 nan 0.000 0.506 273 I N 1.287 121.844 120.570 -0.021 0.000 2.439 273 I HA 0.372 4.542 4.170 -0.000 0.000 0.285 273 I C -0.356 175.746 176.117 -0.024 0.000 1.021 273 I CA -1.073 60.198 61.300 -0.047 0.000 1.091 273 I CB 1.915 39.796 38.000 -0.200 0.000 1.242 273 I HN -0.079 nan 8.210 nan 0.000 0.439 274 A N 3.936 126.768 122.820 0.020 0.000 2.371 274 A HA 0.301 4.620 4.320 -0.000 0.000 0.257 274 A C 1.322 178.948 177.584 0.070 0.000 1.089 274 A CA -0.117 51.943 52.037 0.039 0.000 0.794 274 A CB 0.416 19.441 19.000 0.042 0.000 1.029 274 A HN 0.827 nan 8.150 nan 0.000 0.488 275 T N 0.887 115.486 114.554 0.075 0.000 2.795 275 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 275 T C 1.345 176.117 174.700 0.121 0.000 1.056 275 T CA 2.417 64.579 62.100 0.104 0.000 1.141 275 T CB -0.376 68.538 68.868 0.077 0.000 0.840 275 T HN 0.926 nan 8.240 nan 0.000 0.493 276 D N 0.335 120.797 120.400 0.103 0.000 2.348 276 D HA 0.012 4.651 4.640 -0.000 0.000 0.211 276 D C 1.782 178.160 176.300 0.129 0.000 0.998 276 D CA 0.213 54.276 54.000 0.105 0.000 0.873 276 D CB -0.527 40.324 40.800 0.085 0.000 0.925 276 D HN 0.324 nan 8.370 nan 0.000 0.524 277 V N 1.043 121.046 119.914 0.150 0.000 2.719 277 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 277 V C 1.505 177.732 176.094 0.222 0.000 1.065 277 V CA 1.551 63.961 62.300 0.183 0.000 1.086 277 V CB -0.490 31.450 31.823 0.195 0.000 0.700 277 V HN 0.039 nan 8.190 nan 0.000 0.467 278 D N 0.266 120.813 120.400 0.246 0.000 2.190 278 D HA -0.170 4.469 4.640 -0.000 0.000 0.200 278 D C 2.088 178.481 176.300 0.154 0.000 0.992 278 D CA 1.029 55.176 54.000 0.245 0.000 0.854 278 D CB -0.185 40.785 40.800 0.284 0.000 0.936 278 D HN 0.230 nan 8.370 nan 0.000 0.462 279 K N -0.176 120.306 120.400 0.136 0.000 2.365 279 K HA 0.129 4.449 4.320 -0.000 0.000 0.197 279 K C 0.267 176.926 176.600 0.099 0.000 1.042 279 K CA 0.196 56.543 56.287 0.100 0.000 0.987 279 K CB -0.186 32.367 32.500 0.088 0.000 0.779 279 K HN 0.052 nan 8.250 nan 0.000 0.484 280 T N 2.510 117.141 114.554 0.130 0.000 2.926 280 T HA 0.035 4.385 4.350 -0.000 0.000 0.307 280 T C -1.835 172.921 174.700 0.094 0.000 1.059 280 T CA -1.126 61.055 62.100 0.134 0.000 1.122 280 T CB 0.914 69.911 68.868 0.214 0.000 0.972 280 T HN 0.025 nan 8.240 nan 0.000 0.545 281 P HA -0.068 nan 4.420 nan 0.000 0.228 281 P C 0.570 177.876 177.300 0.010 0.000 1.151 281 P CA 1.211 64.290 63.100 -0.035 0.000 0.770 281 P CB -0.001 31.589 31.700 -0.184 0.000 0.786 282 H N -1.099 118.038 119.070 0.111 0.000 2.563 282 H HA 0.360 4.916 4.556 -0.000 0.000 0.264 282 H C 0.856 176.283 175.328 0.166 0.000 0.957 282 H CA -0.094 56.005 56.048 0.084 0.000 1.173 282 H CB 0.088 29.883 29.762 0.054 0.000 1.420 282 H HN 0.051 nan 8.280 nan 0.000 0.551 283 A N 0.428 123.405 122.820 0.262 0.000 2.409 283 A HA 0.025 4.345 4.320 -0.000 0.000 0.267 283 A C -0.015 177.586 177.584 0.029 0.000 1.127 283 A CA -0.180 51.895 52.037 0.063 0.000 0.795 283 A CB -0.050 18.918 19.000 -0.053 0.000 1.061 283 A HN 0.748 nan 8.150 nan 0.000 0.502 284 W N 3.221 124.271 121.300 -0.415 0.000 2.036 284 W HA 0.096 4.756 4.660 -0.000 0.000 0.298 284 W C 0.020 176.341 176.519 -0.330 0.000 0.885 284 W CA -0.043 57.131 57.345 -0.285 0.000 1.488 284 W CB 0.395 29.802 29.460 -0.088 0.000 1.079 284 W HN 1.093 nan 8.180 nan 0.000 0.506 285 Y N -2.154 118.045 120.300 -0.168 0.000 2.395 285 Y HA -0.010 4.540 4.550 -0.000 0.000 0.293 285 Y C 1.712 177.378 175.900 -0.391 0.000 1.123 285 Y CA 0.778 58.708 58.100 -0.282 0.000 1.227 285 Y CB -1.415 36.823 38.460 -0.371 0.000 1.012 285 Y HN -0.246 nan 8.280 nan 0.000 0.552 286 F N 0.696 120.506 119.950 -0.233 0.000 2.234 286 F HA -0.046 4.481 4.527 -0.000 0.000 0.296 286 F C 2.086 177.745 175.800 -0.235 0.000 1.089 286 F CA 0.641 58.548 58.000 -0.155 0.000 1.343 286 F CB -0.737 38.158 39.000 -0.174 0.000 1.040 286 F HN 0.007 nan 8.300 nan 0.000 0.498 287 Q N 0.223 119.814 119.800 -0.347 0.000 2.119 287 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 287 Q C 2.214 178.095 176.000 -0.199 0.000 0.972 287 Q CA 1.383 56.910 55.803 -0.460 0.000 0.847 287 Q CB -0.656 27.329 28.738 -1.256 0.000 0.903 287 Q HN 0.511 nan 8.270 nan 0.000 0.433 288 Q N -0.036 119.683 119.800 -0.135 0.000 2.096 288 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 288 Q C 1.845 177.897 176.000 0.086 0.000 0.982 288 Q CA 1.619 57.466 55.803 0.074 0.000 0.850 288 Q CB -0.195 28.616 28.738 0.122 0.000 0.901 288 Q HN 0.406 nan 8.270 nan 0.000 0.422 289 A N 0.374 123.227 122.820 0.055 0.000 1.933 289 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 289 A C 2.232 179.842 177.584 0.043 0.000 1.175 289 A CA 1.609 53.685 52.037 0.065 0.000 0.628 289 A CB -1.130 17.927 19.000 0.095 0.000 0.814 289 A HN 0.608 nan 8.150 nan 0.000 0.444 290 G N -0.749 108.079 108.800 0.047 0.000 2.484 290 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 290 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 290 G C 1.277 176.228 174.900 0.085 0.000 1.130 290 G CA 0.838 45.963 45.100 0.042 0.000 0.784 290 G HN 0.705 nan 8.290 nan 0.000 0.543 291 N N 0.281 119.101 118.700 0.200 0.000 2.463 291 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 291 N C 2.322 177.937 175.510 0.175 0.000 1.078 291 N CA 0.226 53.520 53.050 0.405 0.000 0.902 291 N CB 0.083 38.920 38.487 0.582 0.000 0.970 291 N HN 0.304 nan 8.380 nan 0.000 0.451 292 G N 2.073 110.898 108.800 0.041 0.000 2.469 292 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.220 292 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.220 292 G C 1.417 176.193 174.900 -0.206 0.000 1.136 292 G CA 0.468 45.525 45.100 -0.073 0.000 0.759 292 G HN 0.149 nan 8.290 nan 0.000 0.562 293 I N 0.294 120.681 120.570 -0.305 0.000 2.127 293 I HA -0.104 4.066 4.170 -0.000 0.000 0.241 293 I C 2.593 178.356 176.117 -0.589 0.000 1.075 293 I CA 1.117 62.123 61.300 -0.491 0.000 1.334 293 I CB -1.208 36.384 38.000 -0.680 0.000 1.040 293 I HN 0.081 nan 8.210 nan 0.000 0.405 294 F N 1.318 121.245 119.950 -0.040 0.000 2.075 294 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 294 F C 2.711 178.367 175.800 -0.242 0.000 1.113 294 F CA 1.314 59.242 58.000 -0.121 0.000 1.218 294 F CB -1.445 37.501 39.000 -0.090 0.000 0.984 294 F HN 0.032 nan 8.300 nan 0.000 0.472 295 A N -0.415 122.284 122.820 -0.201 0.000 1.978 295 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 295 A C 2.227 179.721 177.584 -0.149 0.000 1.170 295 A CA 1.858 53.770 52.037 -0.209 0.000 0.636 295 A CB -0.632 18.291 19.000 -0.128 0.000 0.810 295 A HN 0.246 nan 8.150 nan 0.000 0.448 296 R N -0.703 119.678 120.500 -0.197 0.000 2.075 296 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 296 R C 2.356 178.608 176.300 -0.080 0.000 1.114 296 R CA 1.536 57.499 56.100 -0.227 0.000 0.972 296 R CB -0.426 29.607 30.300 -0.446 0.000 0.869 296 R HN 0.701 nan 8.270 nan 0.000 0.437 297 Q N -0.625 119.127 119.800 -0.080 0.000 2.096 297 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 297 Q C 2.045 178.053 176.000 0.013 0.000 0.982 297 Q CA 1.781 57.576 55.803 -0.012 0.000 0.850 297 Q CB -0.224 28.512 28.738 -0.004 0.000 0.901 297 Q HN 0.404 nan 8.270 nan 0.000 0.422 298 A N 0.737 123.551 122.820 -0.010 0.000 1.869 298 A HA -0.259 4.060 4.320 -0.000 0.000 0.218 298 A C 1.978 179.577 177.584 0.024 0.000 1.203 298 A CA 1.625 53.659 52.037 -0.005 0.000 0.638 298 A CB -0.914 18.056 19.000 -0.050 0.000 0.831 298 A HN 0.313 nan 8.150 nan 0.000 0.450 299 L N -0.526 120.715 121.223 0.031 0.000 1.990 299 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 299 L C 2.595 179.512 176.870 0.079 0.000 1.072 299 L CA 1.836 56.715 54.840 0.065 0.000 0.755 299 L CB -0.820 41.298 42.059 0.098 0.000 0.889 299 L HN 0.439 nan 8.230 nan 0.000 0.432 300 L N -1.638 119.640 121.223 0.091 0.000 2.131 300 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 300 L C 2.540 179.452 176.870 0.070 0.000 1.092 300 L CA 0.998 55.889 54.840 0.086 0.000 0.759 300 L CB -0.744 41.372 42.059 0.096 0.000 0.903 300 L HN 0.305 nan 8.230 nan 0.000 0.435 301 A N 0.360 123.218 122.820 0.063 0.000 1.855 301 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 301 A C 2.224 179.856 177.584 0.079 0.000 1.191 301 A CA 1.188 53.262 52.037 0.062 0.000 0.613 301 A CB -0.677 18.352 19.000 0.049 0.000 0.829 301 A HN 0.301 nan 8.150 nan 0.000 0.442 302 L N -0.571 120.698 121.223 0.076 0.000 2.012 302 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 302 L C 2.546 179.497 176.870 0.134 0.000 1.073 302 L CA 1.145 56.043 54.840 0.096 0.000 0.748 302 L CB -0.625 41.477 42.059 0.072 0.000 0.891 302 L HN 0.243 nan 8.230 nan 0.000 0.431 303 V N 0.017 119.982 119.914 0.084 0.000 2.343 303 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 303 V C 2.201 178.314 176.094 0.031 0.000 1.051 303 V CA 1.730 64.042 62.300 0.019 0.000 1.036 303 V CB -0.202 31.619 31.823 -0.003 0.000 0.654 303 V HN 0.352 nan 8.190 nan 0.000 0.451 304 L N -0.793 120.492 121.223 0.104 0.000 2.446 304 L HA 0.129 4.469 4.340 -0.000 0.000 0.219 304 L C 0.649 177.702 176.870 0.305 0.000 1.116 304 L CA 0.419 55.347 54.840 0.147 0.000 0.844 304 L CB -0.151 41.961 42.059 0.089 0.000 0.970 304 L HN 0.347 nan 8.230 nan 0.000 0.457 305 N N 0.240 119.104 118.700 0.273 0.000 2.408 305 N HA 0.153 4.893 4.740 -0.000 0.000 0.280 305 N C 0.487 175.968 175.510 -0.048 0.000 1.002 305 N CA -0.417 52.711 53.050 0.130 0.000 0.907 305 N CB 2.028 40.547 38.487 0.053 0.000 1.161 305 N HN 0.010 nan 8.380 nan 0.000 0.488 306 R N 1.076 121.290 120.500 -0.476 0.000 2.081 306 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 306 R C -0.357 175.704 176.300 -0.398 0.000 1.131 306 R CA 1.457 56.971 56.100 -0.977 0.000 0.960 306 R CB 0.112 29.918 30.300 -0.822 0.000 0.856 306 R HN 0.692 nan 8.270 nan 0.000 0.436 307 D N -0.475 119.797 120.400 -0.214 0.000 2.671 307 D HA 0.330 4.970 4.640 -0.000 0.000 0.232 307 D C -0.786 175.479 176.300 -0.058 0.000 1.114 307 D CA -0.493 53.440 54.000 -0.110 0.000 0.858 307 D CB 2.478 43.221 40.800 -0.095 0.000 1.544 307 D HN -0.045 nan 8.370 nan 0.000 0.471 308 L N 1.370 122.577 121.223 -0.027 0.000 2.409 308 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 308 L C -1.089 175.779 176.870 -0.003 0.000 0.980 308 L CA -0.857 53.979 54.840 -0.007 0.000 0.826 308 L CB 2.357 44.422 42.059 0.010 0.000 1.268 308 L HN 0.079 nan 8.230 nan 0.000 0.407 309 V N 5.328 125.240 119.914 -0.002 0.000 2.443 309 V HA 0.530 4.650 4.120 -0.000 0.000 0.293 309 V C -0.298 175.800 176.094 0.006 0.000 1.021 309 V CA -0.278 62.023 62.300 0.001 0.000 0.848 309 V CB 1.847 33.669 31.823 -0.002 0.000 0.998 309 V HN 0.526 nan 8.190 nan 0.000 0.424 310 L N 0.000 121.229 121.223 0.010 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.848 54.840 0.014 0.000 0.813 310 L CB 0.000 42.070 42.059 0.019 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502