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 1ekx_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDL 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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 N N 2.004 120.715 118.700 0.018 0.000 2.070 2 N HA -0.081 4.659 4.740 -0.001 0.000 0.274 2 N C -1.519 174.039 175.510 0.080 0.000 1.292 2 N CA 0.580 53.656 53.050 0.043 0.000 1.022 2 N CB 0.243 38.744 38.487 0.023 0.000 1.373 2 N HN 0.277 nan 8.380 nan 0.000 0.497 3 P HA -0.058 nan 4.420 nan 0.000 0.237 3 P C 1.047 178.395 177.300 0.079 0.000 1.178 3 P CA 0.752 63.893 63.100 0.069 0.000 0.766 3 P CB 0.317 32.046 31.700 0.048 0.000 0.876 4 L N -2.640 118.641 121.223 0.097 0.000 2.585 4 L HA 0.149 4.488 4.340 -0.001 0.000 0.226 4 L C 0.966 177.907 176.870 0.119 0.000 1.113 4 L CA -0.577 54.318 54.840 0.092 0.000 0.876 4 L CB -0.561 41.553 42.059 0.092 0.000 1.072 4 L HN -0.097 nan 8.230 nan 0.000 0.468 5 Y N 3.003 123.308 120.300 0.008 0.000 2.881 5 Y HA -0.185 4.364 4.550 -0.001 0.000 0.335 5 Y C 1.109 176.997 175.900 -0.020 0.000 1.263 5 Y CA -0.028 58.072 58.100 0.001 0.000 1.572 5 Y CB 0.137 38.599 38.460 0.002 0.000 1.237 5 Y HN 0.223 nan 8.280 nan 0.000 0.568 6 Q N 1.666 121.190 119.800 -0.460 0.000 2.439 6 Q HA -0.313 4.026 4.340 -0.001 0.000 0.247 6 Q C -0.382 175.426 176.000 -0.321 0.000 0.899 6 Q CA 1.357 56.869 55.803 -0.485 0.000 1.201 6 Q CB -1.249 27.048 28.738 -0.735 0.000 1.608 6 Q HN 0.777 nan 8.270 nan 0.000 0.563 7 K N 0.729 121.018 120.400 -0.186 0.000 2.144 7 K HA 0.244 4.563 4.320 -0.001 0.000 0.270 7 K C 0.131 176.652 176.600 -0.131 0.000 1.005 7 K CA -0.587 55.605 56.287 -0.158 0.000 0.932 7 K CB 0.610 33.089 32.500 -0.034 0.000 1.021 7 K HN 0.082 nan 8.250 nan 0.000 0.462 8 H N 2.436 121.495 119.070 -0.018 0.000 2.732 8 H HA 0.107 4.663 4.556 -0.001 0.000 0.351 8 H C -0.042 175.295 175.328 0.014 0.000 1.090 8 H CA 0.149 56.192 56.048 -0.009 0.000 1.431 8 H CB 0.623 30.374 29.762 -0.019 0.000 1.447 8 H HN 0.269 nan 8.280 nan 0.000 0.582 9 I N 5.325 125.990 120.570 0.159 0.000 2.555 9 I HA 0.019 4.188 4.170 -0.001 0.000 0.275 9 I C 0.705 176.885 176.117 0.105 0.000 1.082 9 I CA -0.109 61.265 61.300 0.122 0.000 1.167 9 I CB 0.532 38.610 38.000 0.130 0.000 1.312 9 I HN 0.469 nan 8.210 nan 0.000 0.493 10 I N 1.580 122.200 120.570 0.084 0.000 3.445 10 I HA 0.147 4.316 4.170 -0.001 0.000 0.288 10 I C 0.979 177.136 176.117 0.067 0.000 1.198 10 I CA 0.705 62.037 61.300 0.054 0.000 1.417 10 I CB 0.271 38.280 38.000 0.015 0.000 1.205 10 I HN 0.424 nan 8.210 nan 0.000 0.448 11 S N 0.263 116.005 115.700 0.071 0.000 2.536 11 S HA 0.461 4.930 4.470 -0.001 0.000 0.271 11 S C 0.665 175.315 174.600 0.083 0.000 1.134 11 S CA -0.562 57.685 58.200 0.078 0.000 0.897 11 S CB 1.407 64.639 63.200 0.055 0.000 1.094 11 S HN -0.003 nan 8.310 nan 0.000 0.473 12 I N 3.654 124.281 120.570 0.095 0.000 2.361 12 I HA -0.108 4.061 4.170 -0.001 0.000 0.251 12 I C 2.362 178.523 176.117 0.075 0.000 1.133 12 I CA 1.169 62.525 61.300 0.093 0.000 1.413 12 I CB -1.296 36.765 38.000 0.102 0.000 1.073 12 I HN 0.791 nan 8.210 nan 0.000 0.424 13 N N 0.913 119.654 118.700 0.069 0.000 2.348 13 N HA -0.192 4.548 4.740 -0.001 0.000 0.185 13 N C 0.752 176.286 175.510 0.040 0.000 1.019 13 N CA 1.048 54.130 53.050 0.053 0.000 0.880 13 N CB 0.174 38.690 38.487 0.050 0.000 0.965 13 N HN 0.340 nan 8.380 nan 0.000 0.437 14 D N 0.139 120.565 120.400 0.043 0.000 2.340 14 D HA 0.123 4.762 4.640 -0.001 0.000 0.220 14 D C 0.293 176.616 176.300 0.039 0.000 1.039 14 D CA 0.263 54.285 54.000 0.037 0.000 0.866 14 D CB 0.608 41.432 40.800 0.041 0.000 0.913 14 D HN 0.289 nan 8.370 nan 0.000 0.523 15 L N 0.471 121.721 121.223 0.046 0.000 2.334 15 L HA 0.341 4.680 4.340 -0.001 0.000 0.272 15 L C 0.711 177.597 176.870 0.026 0.000 1.020 15 L CA -0.745 54.122 54.840 0.045 0.000 0.812 15 L CB 1.838 43.936 42.059 0.065 0.000 1.264 15 L HN -0.151 nan 8.230 nan 0.000 0.439 16 S N 0.509 116.217 115.700 0.014 0.000 2.722 16 S HA 0.370 4.839 4.470 -0.001 0.000 0.292 16 S C 0.841 175.414 174.600 -0.045 0.000 1.135 16 S CA -0.760 57.428 58.200 -0.019 0.000 1.003 16 S CB 1.914 65.102 63.200 -0.020 0.000 1.067 16 S HN 0.707 nan 8.310 nan 0.000 0.546 17 R N 0.381 120.801 120.500 -0.133 0.000 2.103 17 R HA -0.174 4.165 4.340 -0.001 0.000 0.242 17 R C 0.956 177.193 176.300 -0.107 0.000 1.142 17 R CA 2.271 58.217 56.100 -0.257 0.000 0.960 17 R CB -0.736 29.284 30.300 -0.468 0.000 0.858 17 R HN 0.760 nan 8.270 nan 0.000 0.439 18 D N 0.495 120.860 120.400 -0.059 0.000 2.123 18 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 18 D C 1.494 177.814 176.300 0.033 0.000 0.992 18 D CA 1.228 55.227 54.000 -0.002 0.000 0.833 18 D CB -0.380 40.419 40.800 -0.001 0.000 0.954 18 D HN 0.289 nan 8.370 nan 0.000 0.455 19 D N 0.391 120.812 120.400 0.034 0.000 2.097 19 D HA -0.098 4.541 4.640 -0.001 0.000 0.195 19 D C 2.439 178.791 176.300 0.088 0.000 0.989 19 D CA 0.404 54.438 54.000 0.058 0.000 0.827 19 D CB -0.369 40.464 40.800 0.055 0.000 0.966 19 D HN 0.239 nan 8.370 nan 0.000 0.456 20 L N 0.782 122.066 121.223 0.102 0.000 2.012 20 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 20 L C 2.147 179.127 176.870 0.183 0.000 1.073 20 L CA 1.046 55.984 54.840 0.164 0.000 0.748 20 L CB -0.563 41.635 42.059 0.232 0.000 0.891 20 L HN -0.008 nan 8.230 nan 0.000 0.431 21 N N 0.131 118.936 118.700 0.175 0.000 2.166 21 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 21 N C 1.765 177.354 175.510 0.130 0.000 1.019 21 N CA 1.065 54.218 53.050 0.172 0.000 0.856 21 N CB -0.361 38.215 38.487 0.149 0.000 0.993 21 N HN 0.174 nan 8.380 nan 0.000 0.426 22 L N 0.714 122.000 121.223 0.105 0.000 2.046 22 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 22 L C 1.931 178.863 176.870 0.103 0.000 1.077 22 L CA 1.269 56.164 54.840 0.091 0.000 0.747 22 L CB -0.532 41.572 42.059 0.075 0.000 0.896 22 L HN -0.106 nan 8.230 nan 0.000 0.432 23 V N -0.204 119.779 119.914 0.114 0.000 2.343 23 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 23 V C 2.536 178.717 176.094 0.145 0.000 1.051 23 V CA 1.976 64.345 62.300 0.116 0.000 1.036 23 V CB -0.540 31.353 31.823 0.117 0.000 0.654 23 V HN 0.455 nan 8.190 nan 0.000 0.451 24 L N -0.040 121.295 121.223 0.186 0.000 2.093 24 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 24 L C 2.718 179.737 176.870 0.249 0.000 1.085 24 L CA 1.472 56.476 54.840 0.274 0.000 0.755 24 L CB -0.870 41.348 42.059 0.265 0.000 0.904 24 L HN 0.361 nan 8.230 nan 0.000 0.435 25 A N -0.221 122.696 122.820 0.162 0.000 1.930 25 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 25 A C 2.355 180.010 177.584 0.117 0.000 1.175 25 A CA 2.113 54.224 52.037 0.125 0.000 0.627 25 A CB -0.777 18.276 19.000 0.089 0.000 0.815 25 A HN 0.349 nan 8.150 nan 0.000 0.443 26 T N 0.186 114.805 114.554 0.108 0.000 2.867 26 T HA 0.042 4.391 4.350 -0.001 0.000 0.268 26 T C 2.169 176.921 174.700 0.086 0.000 1.057 26 T CA 1.320 63.472 62.100 0.085 0.000 1.136 26 T CB -0.320 68.594 68.868 0.077 0.000 0.874 26 T HN 0.570 nan 8.240 nan 0.000 0.466 27 A N 1.363 124.244 122.820 0.102 0.000 1.930 27 A HA 0.232 4.552 4.320 -0.001 0.000 0.217 27 A C 2.617 180.253 177.584 0.087 0.000 1.175 27 A CA 1.640 53.703 52.037 0.043 0.000 0.627 27 A CB -0.978 17.956 19.000 -0.111 0.000 0.815 27 A HN 0.489 nan 8.150 nan 0.000 0.443 28 A N -0.069 122.898 122.820 0.245 0.000 1.898 28 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 28 A C 2.096 179.714 177.584 0.057 0.000 1.181 28 A CA 1.809 53.966 52.037 0.201 0.000 0.620 28 A CB -0.399 18.716 19.000 0.192 0.000 0.819 28 A HN 0.530 nan 8.150 nan 0.000 0.442 29 K N -0.373 120.060 120.400 0.056 0.000 2.057 29 K HA 0.005 4.324 4.320 -0.001 0.000 0.207 29 K C 1.792 178.403 176.600 0.018 0.000 1.049 29 K CA 1.298 57.603 56.287 0.030 0.000 0.931 29 K CB -0.329 32.194 32.500 0.038 0.000 0.714 29 K HN 0.447 nan 8.250 nan 0.000 0.440 30 L N 0.951 122.192 121.223 0.031 0.000 2.093 30 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 30 L C 2.544 179.430 176.870 0.027 0.000 1.085 30 L CA 1.081 55.950 54.840 0.048 0.000 0.755 30 L CB -0.277 41.832 42.059 0.084 0.000 0.904 30 L HN 0.160 nan 8.230 nan 0.000 0.435 31 K N 0.487 120.830 120.400 -0.094 0.000 2.057 31 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 31 K C 2.114 178.618 176.600 -0.160 0.000 1.049 31 K CA 1.411 57.489 56.287 -0.349 0.000 0.931 31 K CB -0.061 31.907 32.500 -0.886 0.000 0.714 31 K HN 0.256 nan 8.250 nan 0.000 0.440 32 A N 0.825 123.589 122.820 -0.093 0.000 1.897 32 A HA -0.038 4.281 4.320 -0.001 0.000 0.215 32 A C 0.490 178.066 177.584 -0.013 0.000 1.181 32 A CA 1.047 53.057 52.037 -0.045 0.000 0.620 32 A CB -0.046 18.938 19.000 -0.027 0.000 0.821 32 A HN 0.353 nan 8.150 nan 0.000 0.443 33 N N 0.455 119.156 118.700 0.002 0.000 2.609 33 N HA 0.319 5.059 4.740 -0.001 0.000 0.268 33 N C -3.218 172.310 175.510 0.030 0.000 1.106 33 N CA -0.961 52.099 53.050 0.016 0.000 0.823 33 N CB 1.620 40.116 38.487 0.015 0.000 1.263 33 N HN 0.054 nan 8.380 nan 0.000 0.533 34 P HA 0.092 nan 4.420 nan 0.000 0.269 34 P C -0.614 176.710 177.300 0.041 0.000 1.215 34 P CA 0.095 63.228 63.100 0.055 0.000 0.780 34 P CB 0.820 32.557 31.700 0.062 0.000 0.898 35 Q N 2.465 122.291 119.800 0.042 0.000 2.932 35 Q HA 0.179 4.519 4.340 -0.001 0.000 0.248 35 Q C -1.759 174.259 176.000 0.029 0.000 0.982 35 Q CA -1.484 54.337 55.803 0.031 0.000 0.730 35 Q CB 1.504 30.260 28.738 0.030 0.000 1.249 35 Q HN 0.393 nan 8.270 nan 0.000 0.476 36 P HA -0.122 nan 4.420 nan 0.000 0.230 36 P C 0.174 177.480 177.300 0.010 0.000 1.158 36 P CA 1.056 64.170 63.100 0.023 0.000 0.769 36 P CB 0.595 32.308 31.700 0.021 0.000 0.807 37 E N -1.175 119.025 120.200 0.000 0.000 2.660 37 E HA 0.106 4.455 4.350 -0.001 0.000 0.216 37 E C 1.448 178.034 176.600 -0.023 0.000 0.986 37 E CA -0.487 55.899 56.400 -0.024 0.000 1.037 37 E CB -0.388 29.290 29.700 -0.037 0.000 1.041 37 E HN 0.107 nan 8.360 nan 0.000 0.480 38 L N 0.339 121.562 121.223 0.000 0.000 2.081 38 L HA -0.094 4.246 4.340 -0.001 0.000 0.212 38 L C 1.362 178.239 176.870 0.011 0.000 1.080 38 L CA 1.797 56.643 54.840 0.010 0.000 0.754 38 L CB -0.073 42.000 42.059 0.025 0.000 0.893 38 L HN 0.123 nan 8.230 nan 0.000 0.433 39 L N 0.646 121.874 121.223 0.008 0.000 3.017 39 L HA 0.143 4.482 4.340 -0.001 0.000 0.255 39 L C 0.135 176.996 176.870 -0.015 0.000 1.247 39 L CA -0.599 54.250 54.840 0.016 0.000 1.038 39 L CB -0.261 41.819 42.059 0.034 0.000 1.380 39 L HN 0.131 nan 8.230 nan 0.000 0.548 40 K N 0.215 120.564 120.400 -0.085 0.000 2.485 40 K HA -0.044 4.276 4.320 -0.001 0.000 0.277 40 K C 0.201 176.658 176.600 -0.237 0.000 0.990 40 K CA 0.522 56.682 56.287 -0.212 0.000 0.994 40 K CB 0.043 32.337 32.500 -0.344 0.000 0.906 40 K HN 0.427 nan 8.250 nan 0.000 0.488 41 H N -1.626 117.466 119.070 0.037 0.000 3.636 41 H HA -0.101 4.455 4.556 -0.001 0.000 0.179 41 H C -0.520 174.831 175.328 0.038 0.000 0.968 41 H CA 1.227 57.296 56.048 0.035 0.000 1.220 41 H CB -0.665 29.117 29.762 0.033 0.000 1.023 41 H HN 0.566 nan 8.280 nan 0.000 0.366 42 K N 1.402 121.870 120.400 0.113 0.000 2.123 42 K HA 0.650 4.969 4.320 -0.001 0.000 0.259 42 K C -0.074 176.567 176.600 0.067 0.000 0.960 42 K CA -0.685 55.654 56.287 0.086 0.000 0.872 42 K CB 2.574 35.113 32.500 0.066 0.000 1.079 42 K HN -0.026 nan 8.250 nan 0.000 0.440 43 V N 3.946 123.896 119.914 0.060 0.000 2.483 43 V HA 0.467 4.587 4.120 -0.001 0.000 0.297 43 V C -0.214 175.901 176.094 0.034 0.000 1.027 43 V CA -0.804 61.524 62.300 0.047 0.000 0.855 43 V CB 1.499 33.356 31.823 0.057 0.000 0.995 43 V HN 0.582 nan 8.190 nan 0.000 0.424 44 I N 3.469 124.043 120.570 0.008 0.000 2.474 44 I HA 0.752 4.921 4.170 -0.001 0.000 0.294 44 I C 0.428 176.528 176.117 -0.028 0.000 1.005 44 I CA -0.645 60.647 61.300 -0.013 0.000 1.113 44 I CB 2.055 40.033 38.000 -0.036 0.000 1.289 44 I HN 0.670 nan 8.210 nan 0.000 0.436 45 A N 3.746 126.544 122.820 -0.035 0.000 2.331 45 A HA 0.574 4.893 4.320 -0.001 0.000 0.283 45 A C -0.081 177.431 177.584 -0.121 0.000 1.142 45 A CA -0.278 51.722 52.037 -0.061 0.000 0.812 45 A CB 0.845 19.822 19.000 -0.039 0.000 1.074 45 A HN 0.606 nan 8.150 nan 0.000 0.497 46 S N 1.614 117.229 115.700 -0.142 0.000 2.622 46 S HA 0.418 4.887 4.470 -0.001 0.000 0.283 46 S C -0.942 173.532 174.600 -0.210 0.000 1.197 46 S CA -0.485 57.663 58.200 -0.087 0.000 1.146 46 S CB -0.282 62.906 63.200 -0.019 0.000 1.007 46 S HN 0.723 nan 8.310 nan 0.000 0.478 47 C N 6.283 125.393 119.300 -0.316 0.000 2.250 47 C HA 0.535 4.995 4.460 -0.001 0.000 0.319 47 C C -0.670 174.074 174.990 -0.411 0.000 1.124 47 C CA -0.800 57.764 59.018 -0.757 0.000 1.527 47 C CB -1.730 25.682 27.740 -0.548 0.000 2.001 47 C HN 0.801 nan 8.230 nan 0.000 0.435 48 F N 2.331 122.036 119.950 -0.408 0.000 2.385 48 F HA 0.423 4.950 4.527 -0.001 0.000 0.360 48 F C 0.587 176.365 175.800 -0.035 0.000 1.122 48 F CA -0.859 57.089 58.000 -0.088 0.000 1.090 48 F CB 0.648 39.621 39.000 -0.045 0.000 1.150 48 F HN 0.521 nan 8.300 nan 0.000 0.472 49 F N 0.708 120.747 119.950 0.148 0.000 2.727 49 F HA 0.159 4.685 4.527 -0.001 0.000 0.302 49 F C 0.732 176.527 175.800 -0.009 0.000 1.097 49 F CA -0.130 57.911 58.000 0.067 0.000 1.330 49 F CB -0.043 38.887 39.000 -0.117 0.000 1.084 49 F HN 0.411 nan 8.300 nan 0.000 0.578 50 E N -0.402 119.917 120.200 0.197 0.000 2.456 50 E HA 0.732 5.082 4.350 -0.001 0.000 0.276 50 E C -0.964 175.744 176.600 0.181 0.000 0.981 50 E CA -1.473 55.007 56.400 0.132 0.000 0.814 50 E CB 1.424 31.168 29.700 0.073 0.000 1.382 50 E HN -0.118 nan 8.360 nan 0.000 0.459 51 A N 0.756 123.652 122.820 0.126 0.000 2.466 51 A HA 0.498 4.818 4.320 -0.001 0.000 0.238 51 A C 0.026 177.698 177.584 0.148 0.000 1.074 51 A CA 0.432 52.537 52.037 0.113 0.000 0.774 51 A CB 0.543 19.584 19.000 0.069 0.000 1.015 51 A HN 0.504 nan 8.150 nan 0.000 0.498 52 S N -0.709 115.047 115.700 0.093 0.000 2.565 52 S HA 0.578 5.048 4.470 -0.001 0.000 0.274 52 S C 0.184 174.782 174.600 -0.004 0.000 1.144 52 S CA 0.176 58.424 58.200 0.080 0.000 0.849 52 S CB 1.198 64.452 63.200 0.090 0.000 1.103 52 S HN 0.804 nan 8.310 nan 0.000 0.455 53 T N 2.731 117.295 114.554 0.016 0.000 3.272 53 T HA 0.230 4.579 4.350 -0.001 0.000 0.247 53 T C 1.687 176.387 174.700 0.001 0.000 0.990 53 T CA 0.075 62.171 62.100 -0.007 0.000 1.213 53 T CB -0.205 68.671 68.868 0.012 0.000 1.124 53 T HN 0.527 nan 8.240 nan 0.000 0.401 54 R N 1.102 121.631 120.500 0.047 0.000 2.062 54 R HA 0.011 4.351 4.340 -0.001 0.000 0.231 54 R C 2.609 178.953 176.300 0.073 0.000 1.136 54 R CA 1.916 58.049 56.100 0.055 0.000 0.948 54 R CB -0.672 29.676 30.300 0.081 0.000 0.845 54 R HN 0.260 nan 8.270 nan 0.000 0.430 55 T N 0.552 115.201 114.554 0.158 0.000 2.708 55 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 55 T C 1.791 176.643 174.700 0.253 0.000 1.037 55 T CA 1.370 63.639 62.100 0.282 0.000 1.146 55 T CB -0.190 68.965 68.868 0.479 0.000 0.865 55 T HN 0.250 nan 8.240 nan 0.000 0.435 56 R N 0.554 121.011 120.500 -0.072 0.000 2.073 56 R HA 0.024 4.364 4.340 -0.001 0.000 0.234 56 R C 2.434 178.655 176.300 -0.131 0.000 1.134 56 R CA 1.150 56.983 56.100 -0.445 0.000 0.952 56 R CB -0.397 29.227 30.300 -1.125 0.000 0.850 56 R HN 0.356 nan 8.270 nan 0.000 0.433 57 L N 0.559 121.724 121.223 -0.098 0.000 2.093 57 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 57 L C 2.660 179.528 176.870 -0.004 0.000 1.085 57 L CA 1.490 56.303 54.840 -0.046 0.000 0.755 57 L CB -0.458 41.574 42.059 -0.045 0.000 0.904 57 L HN 0.363 nan 8.230 nan 0.000 0.435 58 S N -0.472 115.227 115.700 -0.002 0.000 2.383 58 S HA -0.165 4.305 4.470 -0.001 0.000 0.227 58 S C 1.932 176.525 174.600 -0.012 0.000 1.026 58 S CA 0.781 58.955 58.200 -0.043 0.000 0.981 58 S CB -0.700 62.440 63.200 -0.099 0.000 0.818 58 S HN 0.213 nan 8.310 nan 0.000 0.472 59 F N 2.440 122.383 119.950 -0.012 0.000 2.146 59 F HA 0.112 4.638 4.527 -0.001 0.000 0.298 59 F C 2.615 178.386 175.800 -0.048 0.000 1.096 59 F CA 1.153 59.154 58.000 0.002 0.000 1.275 59 F CB -0.507 38.539 39.000 0.078 0.000 1.008 59 F HN 0.277 nan 8.300 nan 0.000 0.480 60 E N -1.053 119.229 120.200 0.138 0.000 2.072 60 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 60 E C 2.093 178.672 176.600 -0.035 0.000 0.985 60 E CA 1.721 58.112 56.400 -0.016 0.000 0.801 60 E CB -0.318 29.377 29.700 -0.008 0.000 0.750 60 E HN 0.295 nan 8.360 nan 0.000 0.452 61 T N 0.660 115.243 114.554 0.048 0.000 2.746 61 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 61 T C 2.138 176.856 174.700 0.029 0.000 1.039 61 T CA 1.298 63.443 62.100 0.075 0.000 1.142 61 T CB -0.172 68.706 68.868 0.016 0.000 0.866 61 T HN 0.038 nan 8.240 nan 0.000 0.444 62 S N 1.311 117.006 115.700 -0.008 0.000 2.370 62 S HA -0.064 4.405 4.470 -0.001 0.000 0.226 62 S C 2.107 176.714 174.600 0.012 0.000 1.033 62 S CA 1.247 59.439 58.200 -0.014 0.000 1.011 62 S CB -0.391 62.790 63.200 -0.032 0.000 0.852 62 S HN 0.444 nan 8.310 nan 0.000 0.457 63 M N 0.368 119.961 119.600 -0.012 0.000 2.086 63 M HA -0.139 4.341 4.480 -0.001 0.000 0.261 63 M C 2.007 178.257 176.300 -0.083 0.000 1.067 63 M CA 1.627 56.888 55.300 -0.067 0.000 1.116 63 M CB -0.664 31.844 32.600 -0.153 0.000 1.348 63 M HN 0.392 nan 8.290 nan 0.000 0.407 64 H N -0.431 118.657 119.070 0.029 0.000 2.387 64 H HA -0.002 4.553 4.556 -0.001 0.000 0.299 64 H C 2.129 177.463 175.328 0.010 0.000 1.090 64 H CA 0.771 56.827 56.048 0.014 0.000 1.332 64 H CB 0.082 29.846 29.762 0.005 0.000 1.386 64 H HN 0.187 nan 8.280 nan 0.000 0.516 65 R N 0.534 121.105 120.500 0.119 0.000 2.189 65 R HA -0.032 4.307 4.340 -0.001 0.000 0.223 65 R C 1.508 177.842 176.300 0.056 0.000 1.092 65 R CA 0.656 56.799 56.100 0.072 0.000 0.989 65 R CB -0.137 30.191 30.300 0.046 0.000 0.876 65 R HN 0.404 nan 8.270 nan 0.000 0.457 66 L N -0.444 120.809 121.223 0.049 0.000 2.592 66 L HA 0.192 4.531 4.340 -0.001 0.000 0.227 66 L C 1.032 177.920 176.870 0.029 0.000 1.127 66 L CA 0.387 55.249 54.840 0.038 0.000 0.884 66 L CB 0.172 42.254 42.059 0.038 0.000 1.065 66 L HN 0.339 nan 8.230 nan 0.000 0.457 67 G N 0.119 108.945 108.800 0.042 0.000 2.176 67 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.253 67 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.253 67 G C 0.363 175.280 174.900 0.029 0.000 0.979 67 G CA 0.093 45.210 45.100 0.029 0.000 0.641 67 G HN 0.486 nan 8.290 nan 0.000 0.530 68 A N -0.313 122.525 122.820 0.031 0.000 2.257 68 A HA 0.881 5.200 4.320 -0.001 0.000 0.289 68 A C 0.649 178.254 177.584 0.035 0.000 1.095 68 A CA 0.697 52.748 52.037 0.024 0.000 0.836 68 A CB 0.971 19.974 19.000 0.004 0.000 1.111 68 A HN 0.934 nan 8.150 nan 0.000 0.497 69 S N -1.343 114.379 115.700 0.037 0.000 2.681 69 S HA 0.679 5.149 4.470 -0.001 0.000 0.299 69 S C -0.599 173.998 174.600 -0.005 0.000 1.113 69 S CA -0.481 57.752 58.200 0.055 0.000 1.013 69 S CB 1.518 64.761 63.200 0.071 0.000 1.076 69 S HN 0.704 nan 8.310 nan 0.000 0.534 70 V N 1.659 121.578 119.914 0.008 0.000 2.789 70 V HA 0.801 4.920 4.120 -0.001 0.000 0.311 70 V C -0.487 175.613 176.094 0.010 0.000 1.073 70 V CA -0.841 61.443 62.300 -0.026 0.000 0.921 70 V CB 1.485 33.261 31.823 -0.079 0.000 1.009 70 V HN 0.787 nan 8.190 nan 0.000 0.426 71 V N 0.041 119.953 119.914 -0.003 0.000 3.130 71 V HA 1.159 5.279 4.120 -0.001 0.000 0.310 71 V C 0.093 176.171 176.094 -0.026 0.000 1.158 71 V CA 0.225 62.530 62.300 0.008 0.000 1.029 71 V CB 1.433 33.272 31.823 0.028 0.000 1.057 71 V HN 1.777 nan 8.190 nan 0.000 0.436 72 G N 1.190 109.984 108.800 -0.011 0.000 2.347 72 G HA2 0.525 4.485 3.960 -0.001 0.000 0.224 72 G HA3 0.525 4.485 3.960 -0.001 0.000 0.224 72 G C -1.427 173.462 174.900 -0.017 0.000 1.318 72 G CA 0.082 45.103 45.100 -0.132 0.000 1.016 72 G HN 2.251 nan 8.290 nan 0.000 0.469 73 F N -1.661 118.275 119.950 -0.024 0.000 2.693 73 F HA 0.739 5.265 4.527 -0.001 0.000 0.309 73 F C 0.555 176.332 175.800 -0.039 0.000 1.129 73 F CA -0.252 57.716 58.000 -0.053 0.000 0.948 73 F CB 1.444 40.384 39.000 -0.100 0.000 1.315 73 F HN 0.913 nan 8.300 nan 0.000 0.447 74 S N -1.215 114.596 115.700 0.185 0.000 2.539 74 S HA 0.385 4.855 4.470 -0.001 0.000 0.221 74 S C -0.578 174.113 174.600 0.152 0.000 0.987 74 S CA 0.550 58.816 58.200 0.111 0.000 0.929 74 S CB -0.585 62.615 63.200 -0.001 0.000 0.832 74 S HN 0.955 nan 8.310 nan 0.000 0.492 75 D N -0.007 120.500 120.400 0.179 0.000 2.717 75 D HA 0.338 4.978 4.640 -0.001 0.000 0.223 75 D C 0.337 176.595 176.300 -0.070 0.000 1.240 75 D CA -0.134 53.910 54.000 0.073 0.000 0.801 75 D CB 1.160 41.982 40.800 0.037 0.000 1.556 75 D HN -0.036 nan 8.370 nan 0.000 0.462 76 S N 1.528 117.137 115.700 -0.153 0.000 2.593 76 S HA 0.243 4.713 4.470 -0.001 0.000 0.217 76 S C 1.941 176.408 174.600 -0.223 0.000 0.966 76 S CA 0.395 58.379 58.200 -0.360 0.000 0.914 76 S CB -0.122 62.994 63.200 -0.140 0.000 0.776 76 S HN 0.643 nan 8.310 nan 0.000 0.523 77 A N 2.974 125.721 122.820 -0.122 0.000 1.917 77 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 77 A C 1.863 179.392 177.584 -0.092 0.000 1.182 77 A CA 1.933 53.922 52.037 -0.079 0.000 0.633 77 A CB -0.818 18.155 19.000 -0.046 0.000 0.819 77 A HN 0.589 nan 8.150 nan 0.000 0.448 78 N N -0.599 118.032 118.700 -0.115 0.000 2.268 78 N HA 0.094 4.834 4.740 -0.001 0.000 0.204 78 N C 0.506 175.937 175.510 -0.132 0.000 1.124 78 N CA 0.742 53.734 53.050 -0.097 0.000 0.838 78 N CB 0.040 38.488 38.487 -0.065 0.000 0.994 78 N HN 0.687 nan 8.380 nan 0.000 0.489 79 T N -3.738 110.685 114.554 -0.217 0.000 2.770 79 T HA 0.226 4.575 4.350 -0.001 0.000 0.281 79 T C 1.398 176.028 174.700 -0.118 0.000 0.981 79 T CA -0.514 61.451 62.100 -0.225 0.000 0.955 79 T CB 0.897 69.512 68.868 -0.422 0.000 1.060 79 T HN -0.146 nan 8.240 nan 0.000 0.531 80 S N -0.224 115.429 115.700 -0.077 0.000 2.453 80 S HA 0.014 4.484 4.470 -0.001 0.000 0.231 80 S C 1.787 176.364 174.600 -0.038 0.000 1.005 80 S CA 0.398 58.573 58.200 -0.041 0.000 0.949 80 S CB -0.679 62.511 63.200 -0.016 0.000 0.774 80 S HN 0.609 nan 8.310 nan 0.000 0.510 81 L N 1.294 122.490 121.223 -0.045 0.000 2.109 81 L HA 0.039 4.379 4.340 -0.001 0.000 0.207 81 L C 2.190 179.047 176.870 -0.022 0.000 1.086 81 L CA 1.349 56.180 54.840 -0.016 0.000 0.760 81 L CB -0.700 41.377 42.059 0.030 0.000 0.910 81 L HN 0.374 nan 8.230 nan 0.000 0.437 82 G N -0.724 108.044 108.800 -0.054 0.000 2.421 82 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.217 82 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.217 82 G C 1.513 176.391 174.900 -0.036 0.000 1.143 82 G CA 0.423 45.494 45.100 -0.048 0.000 0.784 82 G HN 0.230 nan 8.290 nan 0.000 0.541 83 K N -0.551 119.826 120.400 -0.038 0.000 2.464 83 K HA 0.199 4.519 4.320 -0.001 0.000 0.206 83 K C 1.305 177.892 176.600 -0.022 0.000 1.186 83 K CA 0.112 56.383 56.287 -0.028 0.000 0.990 83 K CB 0.920 33.402 32.500 -0.030 0.000 1.003 83 K HN 0.189 nan 8.250 nan 0.000 0.562 84 K N 0.034 120.421 120.400 -0.022 0.000 2.402 84 K HA 0.153 4.473 4.320 -0.001 0.000 0.204 84 K C 0.426 177.017 176.600 -0.016 0.000 1.056 84 K CA 0.440 56.717 56.287 -0.016 0.000 1.069 84 K CB 1.307 33.798 32.500 -0.015 0.000 0.888 84 K HN 0.207 nan 8.250 nan 0.000 0.546 85 G N 2.537 111.327 108.800 -0.016 0.000 2.136 85 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.242 85 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.242 85 G C -0.205 174.683 174.900 -0.020 0.000 0.989 85 G CA 0.152 45.242 45.100 -0.016 0.000 0.682 85 G HN 0.418 nan 8.290 nan 0.000 0.522 86 E N 1.168 121.356 120.200 -0.020 0.000 2.398 86 E HA 0.457 4.807 4.350 -0.001 0.000 0.263 86 E C 1.357 177.937 176.600 -0.033 0.000 1.046 86 E CA 0.299 56.684 56.400 -0.026 0.000 0.908 86 E CB 0.407 30.095 29.700 -0.020 0.000 0.963 86 E HN 0.446 nan 8.360 nan 0.000 0.431 87 T N 1.451 115.970 114.554 -0.059 0.000 2.882 87 T HA 0.070 4.419 4.350 -0.001 0.000 0.287 87 T C 1.067 175.706 174.700 -0.102 0.000 1.014 87 T CA -0.809 61.239 62.100 -0.088 0.000 1.049 87 T CB 1.002 69.792 68.868 -0.131 0.000 1.001 87 T HN 0.497 nan 8.240 nan 0.000 0.525 88 L N 1.942 123.090 121.223 -0.125 0.000 2.056 88 L HA 0.141 4.480 4.340 -0.001 0.000 0.207 88 L C 2.735 179.468 176.870 -0.228 0.000 1.078 88 L CA 2.259 57.018 54.840 -0.134 0.000 0.749 88 L CB -1.505 40.432 42.059 -0.202 0.000 0.901 88 L HN 0.939 nan 8.230 nan 0.000 0.433 89 A N -0.619 121.952 122.820 -0.417 0.000 1.908 89 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 89 A C 1.986 179.253 177.584 -0.529 0.000 1.181 89 A CA 2.073 53.604 52.037 -0.844 0.000 0.627 89 A CB -0.896 17.289 19.000 -1.359 0.000 0.818 89 A HN 0.536 nan 8.150 nan 0.000 0.445 90 D N -0.784 119.428 120.400 -0.315 0.000 2.144 90 D HA -0.069 4.571 4.640 -0.001 0.000 0.200 90 D C 2.027 178.270 176.300 -0.094 0.000 0.978 90 D CA 1.688 55.587 54.000 -0.168 0.000 0.833 90 D CB -0.722 40.011 40.800 -0.111 0.000 0.961 90 D HN 0.400 nan 8.370 nan 0.000 0.470 91 T N 1.362 115.881 114.554 -0.058 0.000 2.720 91 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 91 T C 1.937 176.657 174.700 0.033 0.000 1.037 91 T CA 0.590 62.708 62.100 0.030 0.000 1.144 91 T CB -0.030 68.910 68.868 0.119 0.000 0.864 91 T HN 0.100 nan 8.240 nan 0.000 0.444 92 I N 1.409 121.983 120.570 0.007 0.000 2.252 92 I HA -0.087 4.082 4.170 -0.001 0.000 0.245 92 I C 2.625 178.746 176.117 0.007 0.000 1.102 92 I CA 1.140 62.458 61.300 0.029 0.000 1.385 92 I CB -1.440 36.591 38.000 0.052 0.000 1.064 92 I HN 0.185 nan 8.210 nan 0.000 0.414 93 S N 1.105 116.799 115.700 -0.010 0.000 2.370 93 S HA -0.131 4.339 4.470 -0.001 0.000 0.226 93 S C 2.154 176.707 174.600 -0.078 0.000 1.033 93 S CA 1.733 59.933 58.200 0.001 0.000 1.011 93 S CB -0.441 62.763 63.200 0.007 0.000 0.852 93 S HN 0.492 nan 8.310 nan 0.000 0.457 94 V N 0.027 119.869 119.914 -0.120 0.000 2.407 94 V HA 0.066 4.185 4.120 -0.001 0.000 0.245 94 V C 1.890 177.671 176.094 -0.523 0.000 1.041 94 V CA 1.121 63.265 62.300 -0.261 0.000 1.040 94 V CB -0.907 30.806 31.823 -0.182 0.000 0.671 94 V HN 0.421 nan 8.190 nan 0.000 0.455 95 I N 1.309 121.707 120.570 -0.287 0.000 2.454 95 I HA -0.172 3.997 4.170 -0.001 0.000 0.254 95 I C 2.617 178.594 176.117 -0.234 0.000 1.156 95 I CA 1.634 62.774 61.300 -0.267 0.000 1.433 95 I CB -0.376 37.637 38.000 0.022 0.000 1.082 95 I HN 0.294 nan 8.210 nan 0.000 0.432 96 S N 0.105 115.713 115.700 -0.154 0.000 2.469 96 S HA -0.142 4.327 4.470 -0.001 0.000 0.238 96 S C 2.027 176.566 174.600 -0.101 0.000 0.998 96 S CA 1.751 59.905 58.200 -0.076 0.000 0.957 96 S CB -0.424 62.762 63.200 -0.023 0.000 0.764 96 S HN 0.648 nan 8.310 nan 0.000 0.514 97 T N -1.386 113.033 114.554 -0.225 0.000 3.088 97 T HA 0.052 4.402 4.350 -0.001 0.000 0.259 97 T C 1.246 175.967 174.700 0.035 0.000 1.122 97 T CA 0.494 62.522 62.100 -0.119 0.000 1.095 97 T CB -0.308 68.481 68.868 -0.130 0.000 0.930 97 T HN 0.378 nan 8.240 nan 0.000 0.508 98 Y N 1.838 122.157 120.300 0.032 0.000 2.441 98 Y HA 0.449 4.998 4.550 -0.001 0.000 0.288 98 Y C 1.424 177.340 175.900 0.025 0.000 1.118 98 Y CA -1.102 57.015 58.100 0.029 0.000 1.215 98 Y CB -0.377 38.102 38.460 0.032 0.000 1.118 98 Y HN 0.300 nan 8.280 nan 0.000 0.547 99 V N -2.792 117.223 119.914 0.167 0.000 3.103 99 V HA 0.481 4.600 4.120 -0.001 0.000 0.318 99 V C 0.366 176.497 176.094 0.062 0.000 1.114 99 V CA -0.805 61.558 62.300 0.104 0.000 1.020 99 V CB 2.200 34.074 31.823 0.085 0.000 1.085 99 V HN -0.010 nan 8.190 nan 0.000 0.446 100 D N 1.013 121.442 120.400 0.050 0.000 2.354 100 D HA 0.471 5.111 4.640 -0.001 0.000 0.209 100 D C 0.564 176.877 176.300 0.021 0.000 1.015 100 D CA 1.491 55.514 54.000 0.038 0.000 0.867 100 D CB 1.308 42.138 40.800 0.049 0.000 0.933 100 D HN 1.004 nan 8.370 nan 0.000 0.520 101 A N 0.302 123.131 122.820 0.015 0.000 2.599 101 A HA 0.568 4.887 4.320 -0.001 0.000 0.294 101 A C -1.650 175.923 177.584 -0.019 0.000 1.055 101 A CA -0.635 51.403 52.037 0.001 0.000 0.683 101 A CB 0.915 19.914 19.000 -0.001 0.000 1.278 101 A HN 0.008 nan 8.150 nan 0.000 0.412 102 I N 1.475 122.029 120.570 -0.026 0.000 2.389 102 I HA 0.433 4.602 4.170 -0.001 0.000 0.288 102 I C -0.687 175.360 176.117 -0.116 0.000 0.999 102 I CA -0.955 60.311 61.300 -0.057 0.000 1.129 102 I CB 1.950 39.937 38.000 -0.021 0.000 1.288 102 I HN 0.347 nan 8.210 nan 0.000 0.444 103 V N 7.459 127.253 119.914 -0.201 0.000 2.383 103 V HA 0.432 4.551 4.120 -0.001 0.000 0.275 103 V C -0.029 175.885 176.094 -0.300 0.000 1.036 103 V CA -0.337 61.769 62.300 -0.323 0.000 0.889 103 V CB 1.390 32.876 31.823 -0.561 0.000 0.985 103 V HN 0.690 nan 8.190 nan 0.000 0.459 104 M N 6.268 125.696 119.600 -0.287 0.000 2.327 104 M HA 0.593 5.073 4.480 -0.001 0.000 0.298 104 M C -0.890 175.200 176.300 -0.351 0.000 1.065 104 M CA -0.665 54.470 55.300 -0.275 0.000 0.916 104 M CB 1.984 34.552 32.600 -0.052 0.000 1.630 104 M HN 0.685 nan 8.290 nan 0.000 0.442 105 R N 3.366 123.556 120.500 -0.516 0.000 2.562 105 R HA 0.524 4.864 4.340 -0.001 0.000 0.298 105 R C -1.814 174.513 176.300 0.046 0.000 0.961 105 R CA -0.391 55.514 56.100 -0.326 0.000 0.881 105 R CB 1.276 31.270 30.300 -0.510 0.000 1.159 105 R HN 0.854 nan 8.270 nan 0.000 0.450 106 H N 4.741 123.790 119.070 -0.036 0.000 3.038 106 H HA 0.241 4.797 4.556 -0.001 0.000 0.362 106 H C -2.251 173.068 175.328 -0.015 0.000 1.167 106 H CA -1.846 54.197 56.048 -0.008 0.000 1.197 106 H CB 2.878 32.544 29.762 -0.159 0.000 1.840 106 H HN 0.452 nan 8.280 nan 0.000 0.540 107 P HA -0.079 nan 4.420 nan 0.000 0.226 107 P C -0.064 177.301 177.300 0.109 0.000 1.153 107 P CA 0.717 63.815 63.100 -0.004 0.000 0.777 107 P CB 0.672 32.325 31.700 -0.078 0.000 0.794 108 Q N 0.845 120.827 119.800 0.303 0.000 2.271 108 Q HA 0.259 4.598 4.340 -0.001 0.000 0.258 108 Q C -0.167 175.878 176.000 0.075 0.000 0.936 108 Q CA -0.577 55.325 55.803 0.164 0.000 0.909 108 Q CB 0.952 29.769 28.738 0.132 0.000 1.253 108 Q HN 0.099 nan 8.270 nan 0.000 0.440 109 E N 0.342 120.570 120.200 0.047 0.000 2.415 109 E HA 0.327 4.677 4.350 -0.001 0.000 0.263 109 E C 1.053 177.637 176.600 -0.025 0.000 0.995 109 E CA 1.185 57.599 56.400 0.022 0.000 0.915 109 E CB 0.199 29.917 29.700 0.030 0.000 0.951 109 E HN 0.832 nan 8.360 nan 0.000 0.449 110 G N 1.951 110.726 108.800 -0.042 0.000 2.217 110 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.246 110 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.246 110 G C 1.172 176.003 174.900 -0.116 0.000 0.990 110 G CA 0.521 45.578 45.100 -0.072 0.000 0.627 110 G HN 0.690 nan 8.290 nan 0.000 0.522 111 A N 0.511 123.228 122.820 -0.171 0.000 1.969 111 A HA 0.465 4.785 4.320 -0.001 0.000 0.218 111 A C 2.770 180.212 177.584 -0.237 0.000 1.169 111 A CA 2.592 54.442 52.037 -0.313 0.000 0.635 111 A CB -0.713 17.872 19.000 -0.691 0.000 0.810 111 A HN 1.776 nan 8.150 nan 0.000 0.445 112 A N -0.379 122.350 122.820 -0.153 0.000 1.898 112 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 112 A C 2.226 179.734 177.584 -0.128 0.000 1.181 112 A CA 1.537 53.503 52.037 -0.119 0.000 0.620 112 A CB -0.441 18.514 19.000 -0.074 0.000 0.819 112 A HN 0.517 nan 8.150 nan 0.000 0.442 113 R N -0.913 119.518 120.500 -0.115 0.000 2.081 113 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 113 R C 2.040 178.263 176.300 -0.129 0.000 1.131 113 R CA 1.516 57.542 56.100 -0.124 0.000 0.960 113 R CB -0.405 29.839 30.300 -0.093 0.000 0.856 113 R HN 0.440 nan 8.270 nan 0.000 0.436 114 L N 0.647 121.809 121.223 -0.102 0.000 2.042 114 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 114 L C 2.198 179.078 176.870 0.017 0.000 1.076 114 L CA 2.204 57.016 54.840 -0.046 0.000 0.749 114 L CB -0.680 41.347 42.059 -0.053 0.000 0.893 114 L HN 0.236 nan 8.230 nan 0.000 0.432 115 A N -1.250 121.547 122.820 -0.039 0.000 1.978 115 A HA -0.244 4.076 4.320 -0.001 0.000 0.220 115 A C 2.330 179.887 177.584 -0.046 0.000 1.170 115 A CA 2.227 54.269 52.037 0.009 0.000 0.636 115 A CB -1.390 17.580 19.000 -0.050 0.000 0.810 115 A HN 0.650 nan 8.150 nan 0.000 0.448 116 T N -1.899 112.528 114.554 -0.212 0.000 3.007 116 T HA -0.093 4.256 4.350 -0.001 0.000 0.270 116 T C 1.319 175.871 174.700 -0.247 0.000 1.107 116 T CA 1.386 63.259 62.100 -0.377 0.000 1.118 116 T CB -0.429 68.011 68.868 -0.714 0.000 0.889 116 T HN 0.665 nan 8.240 nan 0.000 0.506 117 E N -0.040 119.993 120.200 -0.277 0.000 2.347 117 E HA 0.042 4.391 4.350 -0.001 0.000 0.196 117 E C 0.680 176.834 176.600 -0.744 0.000 1.008 117 E CA 0.760 56.845 56.400 -0.525 0.000 0.852 117 E CB -0.096 29.158 29.700 -0.744 0.000 0.783 117 E HN 0.658 nan 8.360 nan 0.000 0.505 118 F N -0.587 119.323 119.950 -0.066 0.000 2.706 118 F HA 0.088 4.614 4.527 -0.001 0.000 0.313 118 F C 2.080 177.858 175.800 -0.037 0.000 1.096 118 F CA 0.026 57.998 58.000 -0.048 0.000 1.219 118 F CB 0.592 39.561 39.000 -0.053 0.000 1.051 118 F HN -0.088 nan 8.300 nan 0.000 0.568 119 S N -0.847 114.900 115.700 0.079 0.000 2.558 119 S HA 0.406 4.875 4.470 -0.001 0.000 0.217 119 S C 1.648 176.280 174.600 0.055 0.000 0.975 119 S CA 0.443 58.685 58.200 0.070 0.000 0.912 119 S CB -0.550 62.693 63.200 0.073 0.000 0.776 119 S HN 0.531 nan 8.310 nan 0.000 0.526 120 G N 3.555 112.376 108.800 0.035 0.000 2.591 120 G HA2 -0.443 3.517 3.960 -0.001 0.000 0.298 120 G HA3 -0.443 3.517 3.960 -0.001 0.000 0.298 120 G C 0.407 175.321 174.900 0.024 0.000 1.195 120 G CA 0.361 45.472 45.100 0.019 0.000 0.989 120 G HN 0.840 nan 8.290 nan 0.000 0.551 121 N N 0.731 119.430 118.700 -0.002 0.000 2.383 121 N HA 0.206 4.945 4.740 -0.001 0.000 0.192 121 N C 0.509 175.993 175.510 -0.045 0.000 1.141 121 N CA 0.916 53.944 53.050 -0.037 0.000 0.851 121 N CB 0.169 38.628 38.487 -0.047 0.000 0.976 121 N HN 0.649 nan 8.380 nan 0.000 0.465 122 V N 2.212 122.132 119.914 0.009 0.000 2.406 122 V HA 0.304 4.424 4.120 -0.001 0.000 0.272 122 V C -2.147 173.988 176.094 0.067 0.000 1.043 122 V CA -1.674 60.635 62.300 0.015 0.000 0.915 122 V CB 1.175 33.016 31.823 0.029 0.000 0.988 122 V HN 0.065 nan 8.190 nan 0.000 0.466 123 P HA 0.163 nan 4.420 nan 0.000 0.271 123 P C -0.620 176.785 177.300 0.175 0.000 1.216 123 P CA 0.014 63.136 63.100 0.036 0.000 0.771 123 P CB 0.669 32.331 31.700 -0.062 0.000 0.864 124 V N 5.123 125.263 119.914 0.377 0.000 2.398 124 V HA 0.259 4.379 4.120 -0.001 0.000 0.286 124 V C 0.081 176.230 176.094 0.092 0.000 1.026 124 V CA -0.452 61.921 62.300 0.122 0.000 0.868 124 V CB 1.207 33.016 31.823 -0.024 0.000 0.982 124 V HN 0.308 nan 8.190 nan 0.000 0.443 125 L N 4.606 125.838 121.223 0.016 0.000 2.298 125 L HA 0.459 4.799 4.340 -0.001 0.000 0.284 125 L C 0.147 177.016 176.870 -0.002 0.000 1.013 125 L CA -0.173 54.686 54.840 0.031 0.000 0.824 125 L CB 1.312 43.381 42.059 0.018 0.000 1.221 125 L HN 0.584 nan 8.230 nan 0.000 0.418 126 N N 2.507 121.235 118.700 0.047 0.000 2.401 126 N HA 0.284 5.024 4.740 -0.001 0.000 0.255 126 N C 0.381 175.930 175.510 0.065 0.000 1.110 126 N CA 0.065 53.127 53.050 0.021 0.000 0.949 126 N CB 1.454 39.963 38.487 0.036 0.000 1.110 126 N HN 0.668 nan 8.380 nan 0.000 0.490 127 A N 2.597 125.398 122.820 -0.031 0.000 2.415 127 A HA 0.531 4.850 4.320 -0.001 0.000 0.248 127 A C 0.667 178.137 177.584 -0.191 0.000 1.299 127 A CA 0.196 52.244 52.037 0.019 0.000 0.899 127 A CB -0.881 18.076 19.000 -0.071 0.000 0.997 127 A HN 0.937 nan 8.150 nan 0.000 0.506 128 G N 0.828 109.509 108.800 -0.198 0.000 3.239 128 G HA2 0.268 4.228 3.960 -0.001 0.000 0.666 128 G HA3 0.268 4.228 3.960 -0.001 0.000 0.666 128 G C -1.330 173.518 174.900 -0.086 0.000 1.313 128 G CA -0.277 44.674 45.100 -0.249 0.000 1.001 128 G HN 0.579 nan 8.290 nan 0.000 0.573 129 D N 2.043 122.432 120.400 -0.019 0.000 2.446 129 D HA 0.570 5.210 4.640 -0.001 0.000 0.251 129 D C 1.169 177.503 176.300 0.056 0.000 1.137 129 D CA 0.588 54.603 54.000 0.024 0.000 0.890 129 D CB 0.711 41.514 40.800 0.004 0.000 1.071 129 D HN 1.895 nan 8.370 nan 0.000 0.528 130 G N 3.056 111.898 108.800 0.070 0.000 2.596 130 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.295 130 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.295 130 G C 0.717 175.683 174.900 0.110 0.000 1.240 130 G CA 0.803 45.954 45.100 0.086 0.000 0.985 130 G HN 1.193 nan 8.290 nan 0.000 0.555 131 S N 0.676 116.477 115.700 0.167 0.000 2.622 131 S HA 0.259 4.729 4.470 -0.001 0.000 0.236 131 S C 1.187 175.961 174.600 0.290 0.000 0.956 131 S CA 0.946 59.288 58.200 0.236 0.000 0.971 131 S CB 0.262 63.688 63.200 0.377 0.000 0.782 131 S HN 0.870 nan 8.310 nan 0.000 0.468 132 N N 1.564 120.394 118.700 0.216 0.000 2.288 132 N HA 0.092 4.831 4.740 -0.001 0.000 0.199 132 N C 0.240 175.918 175.510 0.280 0.000 1.043 132 N CA 0.905 54.102 53.050 0.244 0.000 0.947 132 N CB 0.111 38.665 38.487 0.111 0.000 1.140 132 N HN 0.305 nan 8.380 nan 0.000 0.490 133 Q N -0.811 119.095 119.800 0.178 0.000 2.399 133 Q HA 0.227 4.566 4.340 -0.001 0.000 0.276 133 Q C -1.219 174.900 176.000 0.198 0.000 1.098 133 Q CA -0.475 55.439 55.803 0.185 0.000 0.827 133 Q CB 1.871 30.693 28.738 0.140 0.000 1.386 133 Q HN 0.528 nan 8.270 nan 0.000 0.443 134 H N 1.935 121.067 119.070 0.104 0.000 2.562 134 H HA 0.214 4.769 4.556 -0.001 0.000 0.230 134 H C -2.125 173.271 175.328 0.114 0.000 1.415 134 H CA -1.948 54.166 56.048 0.109 0.000 1.454 134 H CB 0.736 30.561 29.762 0.105 0.000 1.716 134 H HN 0.296 nan 8.280 nan 0.000 0.538 135 P HA -0.118 nan 4.420 nan 0.000 0.219 135 P C 1.400 178.802 177.300 0.170 0.000 1.150 135 P CA 1.359 64.573 63.100 0.191 0.000 0.814 135 P CB 0.176 31.974 31.700 0.164 0.000 0.787 136 T N -3.290 111.398 114.554 0.224 0.000 3.023 136 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 136 T C 2.085 176.795 174.700 0.018 0.000 1.093 136 T CA 0.793 62.971 62.100 0.129 0.000 1.129 136 T CB -0.667 68.290 68.868 0.149 0.000 0.899 136 T HN -0.008 nan 8.240 nan 0.000 0.491 137 Q N 1.447 121.177 119.800 -0.117 0.000 2.084 137 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 137 Q C 2.295 178.263 176.000 -0.054 0.000 0.978 137 Q CA 2.085 57.729 55.803 -0.266 0.000 0.844 137 Q CB -1.010 27.275 28.738 -0.755 0.000 0.898 137 Q HN 0.516 nan 8.270 nan 0.000 0.426 138 T N 0.653 115.204 114.554 -0.004 0.000 2.788 138 T HA -0.069 4.280 4.350 -0.001 0.000 0.268 138 T C 1.593 176.346 174.700 0.087 0.000 1.044 138 T CA 1.242 63.374 62.100 0.054 0.000 1.139 138 T CB -0.180 68.731 68.868 0.072 0.000 0.867 138 T HN 0.232 nan 8.240 nan 0.000 0.454 139 L N 0.865 122.140 121.223 0.087 0.000 2.056 139 L HA -0.068 4.271 4.340 -0.001 0.000 0.207 139 L C 2.403 179.346 176.870 0.123 0.000 1.078 139 L CA 1.047 55.951 54.840 0.107 0.000 0.749 139 L CB -0.655 41.454 42.059 0.084 0.000 0.901 139 L HN 0.334 nan 8.230 nan 0.000 0.433 140 L N -3.021 118.251 121.223 0.081 0.000 2.217 140 L HA -0.034 4.306 4.340 -0.001 0.000 0.211 140 L C 1.784 178.778 176.870 0.208 0.000 1.107 140 L CA 1.511 56.421 54.840 0.116 0.000 0.783 140 L CB -0.837 41.243 42.059 0.036 0.000 0.919 140 L HN 0.022 nan 8.230 nan 0.000 0.442 141 D N 0.730 121.236 120.400 0.176 0.000 2.117 141 D HA -0.091 4.548 4.640 -0.001 0.000 0.198 141 D C 2.359 178.766 176.300 0.177 0.000 0.982 141 D CA 1.603 55.729 54.000 0.210 0.000 0.828 141 D CB -0.218 40.705 40.800 0.205 0.000 0.967 141 D HN 0.402 nan 8.370 nan 0.000 0.464 142 L N -0.265 121.045 121.223 0.144 0.000 2.083 142 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 142 L C 2.349 179.291 176.870 0.120 0.000 1.083 142 L CA 0.666 55.560 54.840 0.089 0.000 0.752 142 L CB -0.365 41.748 42.059 0.090 0.000 0.899 142 L HN -0.027 nan 8.230 nan 0.000 0.433 143 F N 0.774 120.760 119.950 0.060 0.000 2.134 143 F HA -0.236 4.290 4.527 -0.001 0.000 0.299 143 F C 2.449 178.301 175.800 0.087 0.000 1.097 143 F CA 1.992 60.036 58.000 0.074 0.000 1.264 143 F CB -0.267 38.796 39.000 0.106 0.000 1.001 143 F HN -0.061 nan 8.300 nan 0.000 0.479 144 T N 1.233 115.963 114.554 0.294 0.000 2.777 144 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 144 T C 2.128 176.862 174.700 0.057 0.000 1.040 144 T CA 1.778 64.020 62.100 0.237 0.000 1.141 144 T CB -0.406 68.666 68.868 0.341 0.000 0.868 144 T HN 0.253 nan 8.240 nan 0.000 0.444 145 I N 1.030 121.620 120.570 0.034 0.000 2.179 145 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 145 I C 2.830 178.874 176.117 -0.122 0.000 1.088 145 I CA 1.432 62.705 61.300 -0.045 0.000 1.357 145 I CB -0.373 37.604 38.000 -0.040 0.000 1.051 145 I HN 0.252 nan 8.210 nan 0.000 0.409 146 Q N 1.029 120.739 119.800 -0.149 0.000 2.084 146 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 146 Q C 2.022 177.885 176.000 -0.228 0.000 0.978 146 Q CA 1.610 57.296 55.803 -0.196 0.000 0.844 146 Q CB 0.055 28.666 28.738 -0.211 0.000 0.898 146 Q HN 0.356 nan 8.270 nan 0.000 0.426 147 E N -0.247 119.779 120.200 -0.290 0.000 2.150 147 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 147 E C 2.080 178.557 176.600 -0.204 0.000 0.985 147 E CA 1.773 58.013 56.400 -0.266 0.000 0.814 147 E CB -0.476 29.051 29.700 -0.288 0.000 0.752 147 E HN 0.701 nan 8.360 nan 0.000 0.466 148 T N -1.391 113.026 114.554 -0.229 0.000 3.009 148 T HA 0.011 4.361 4.350 -0.001 0.000 0.258 148 T C 1.638 176.195 174.700 -0.238 0.000 1.063 148 T CA 0.398 62.305 62.100 -0.321 0.000 1.139 148 T CB 0.164 68.729 68.868 -0.505 0.000 0.890 148 T HN -0.102 nan 8.240 nan 0.000 0.471 149 Q N 0.675 120.366 119.800 -0.182 0.000 2.391 149 Q HA 0.322 4.661 4.340 -0.001 0.000 0.211 149 Q C 1.992 177.918 176.000 -0.123 0.000 0.908 149 Q CA 0.893 56.612 55.803 -0.140 0.000 0.920 149 Q CB 0.048 28.713 28.738 -0.121 0.000 1.056 149 Q HN 0.745 nan 8.270 nan 0.000 0.523 150 G N 2.191 110.911 108.800 -0.132 0.000 2.179 150 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.260 150 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.260 150 G C 0.248 175.088 174.900 -0.099 0.000 0.977 150 G CA 0.718 45.752 45.100 -0.111 0.000 0.641 150 G HN 0.430 nan 8.290 nan 0.000 0.533 151 R N -2.106 118.326 120.500 -0.113 0.000 2.741 151 R HA 0.698 5.037 4.340 -0.001 0.000 0.274 151 R C -0.330 175.866 176.300 -0.173 0.000 1.029 151 R CA -0.934 55.099 56.100 -0.111 0.000 0.880 151 R CB 0.188 30.444 30.300 -0.074 0.000 1.264 151 R HN 0.225 nan 8.270 nan 0.000 0.465 152 L N 0.158 121.243 121.223 -0.230 0.000 3.135 152 L HA 0.277 4.617 4.340 -0.001 0.000 0.279 152 L C -0.517 176.178 176.870 -0.291 0.000 1.200 152 L CA -0.260 54.328 54.840 -0.419 0.000 1.016 152 L CB 0.473 41.936 42.059 -0.993 0.000 1.391 152 L HN 0.673 nan 8.230 nan 0.000 0.588 153 D N -1.648 118.688 120.400 -0.106 0.000 2.350 153 D HA 0.145 4.784 4.640 -0.001 0.000 0.238 153 D C -0.314 175.955 176.300 -0.051 0.000 0.989 153 D CA -0.543 53.451 54.000 -0.010 0.000 0.921 153 D CB 1.205 42.045 40.800 0.066 0.000 1.297 153 D HN -0.119 nan 8.370 nan 0.000 0.490 154 N N -0.080 118.584 118.700 -0.060 0.000 2.725 154 N HA -0.156 4.583 4.740 -0.001 0.000 0.251 154 N C -0.735 174.717 175.510 -0.097 0.000 1.031 154 N CA 0.529 53.530 53.050 -0.082 0.000 0.720 154 N CB -1.114 37.353 38.487 -0.033 0.000 0.930 154 N HN 0.518 nan 8.380 nan 0.000 0.543 155 L N 0.129 121.251 121.223 -0.168 0.000 2.322 155 L HA 0.414 4.753 4.340 -0.001 0.000 0.269 155 L C 0.599 177.312 176.870 -0.262 0.000 1.012 155 L CA -0.763 54.001 54.840 -0.127 0.000 0.815 155 L CB 1.569 43.546 42.059 -0.137 0.000 1.295 155 L HN 0.120 nan 8.230 nan 0.000 0.438 156 H N 1.712 120.725 119.070 -0.096 0.000 2.581 156 H HA 0.415 4.970 4.556 -0.001 0.000 0.308 156 H C -1.072 174.252 175.328 -0.006 0.000 1.040 156 H CA -0.409 55.629 56.048 -0.017 0.000 1.231 156 H CB 1.826 31.641 29.762 0.087 0.000 1.396 156 H HN 0.154 nan 8.280 nan 0.000 0.467 157 V N 2.544 122.460 119.914 0.003 0.000 2.540 157 V HA 0.514 4.633 4.120 -0.001 0.000 0.302 157 V C 0.052 176.272 176.094 0.209 0.000 1.035 157 V CA -0.848 61.480 62.300 0.046 0.000 0.873 157 V CB 1.650 33.413 31.823 -0.099 0.000 0.992 157 V HN 0.858 nan 8.190 nan 0.000 0.428 158 A N 5.880 128.825 122.820 0.209 0.000 2.324 158 A HA 0.958 5.278 4.320 -0.001 0.000 0.330 158 A C -0.609 177.129 177.584 0.257 0.000 1.165 158 A CA -0.620 51.556 52.037 0.232 0.000 0.813 158 A CB 1.150 20.196 19.000 0.077 0.000 1.197 158 A HN 0.820 nan 8.150 nan 0.000 0.484 159 M N 2.400 122.193 119.600 0.322 0.000 2.253 159 M HA 0.463 4.942 4.480 -0.001 0.000 0.314 159 M C -1.241 175.201 176.300 0.237 0.000 1.019 159 M CA -0.481 55.013 55.300 0.323 0.000 0.932 159 M CB 2.144 34.958 32.600 0.357 0.000 1.606 159 M HN 0.364 nan 8.290 nan 0.000 0.430 160 V N 2.371 122.375 119.914 0.150 0.000 2.604 160 V HA 0.975 5.095 4.120 -0.001 0.000 0.305 160 V C 0.452 176.600 176.094 0.090 0.000 1.043 160 V CA 0.111 62.448 62.300 0.061 0.000 0.888 160 V CB 1.328 33.155 31.823 0.006 0.000 0.995 160 V HN 1.127 nan 8.190 nan 0.000 0.429 161 G N 4.082 112.967 108.800 0.142 0.000 2.541 161 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.208 161 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.208 161 G C -0.666 174.330 174.900 0.160 0.000 1.191 161 G CA 0.082 45.297 45.100 0.192 0.000 1.217 161 G HN 0.774 nan 8.290 nan 0.000 0.566 162 D N 1.930 122.403 120.400 0.120 0.000 2.479 162 D HA 0.520 5.160 4.640 -0.001 0.000 0.218 162 D C 1.690 178.030 176.300 0.067 0.000 1.131 162 D CA -0.341 53.731 54.000 0.121 0.000 0.916 162 D CB 0.121 41.017 40.800 0.160 0.000 1.022 162 D HN 0.378 nan 8.370 nan 0.000 0.515 163 L N 2.876 124.110 121.223 0.018 0.000 2.446 163 L HA 0.073 4.413 4.340 -0.001 0.000 0.219 163 L C 2.336 179.194 176.870 -0.019 0.000 1.116 163 L CA 0.160 54.968 54.840 -0.055 0.000 0.844 163 L CB -0.068 41.895 42.059 -0.161 0.000 0.970 163 L HN 0.302 nan 8.230 nan 0.000 0.457 164 K N 0.744 121.111 120.400 -0.055 0.000 2.001 164 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 164 K C 1.523 178.060 176.600 -0.105 0.000 1.048 164 K CA 1.663 57.848 56.287 -0.169 0.000 0.932 164 K CB -0.080 32.174 32.500 -0.411 0.000 0.715 164 K HN 0.168 nan 8.250 nan 0.000 0.437 165 Y N 0.158 120.526 120.300 0.114 0.000 2.468 165 Y HA 0.266 4.816 4.550 -0.001 0.000 0.268 165 Y C 0.808 176.716 175.900 0.014 0.000 1.177 165 Y CA -0.104 58.064 58.100 0.112 0.000 1.265 165 Y CB 0.555 39.067 38.460 0.086 0.000 1.103 165 Y HN 0.066 nan 8.280 nan 0.000 0.522 166 G N 1.384 110.168 108.800 -0.027 0.000 2.508 166 G HA2 0.148 4.107 3.960 -0.001 0.000 0.301 166 G HA3 0.148 4.107 3.960 -0.001 0.000 0.301 166 G C 0.926 175.511 174.900 -0.524 0.000 0.965 166 G CA -0.609 44.393 45.100 -0.165 0.000 1.339 166 G HN 0.528 nan 8.290 nan 0.000 0.455 167 R N 1.354 121.734 120.500 -0.200 0.000 2.127 167 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 167 R C 2.237 178.512 176.300 -0.041 0.000 1.134 167 R CA 1.800 57.838 56.100 -0.103 0.000 0.975 167 R CB -1.024 29.346 30.300 0.117 0.000 0.865 167 R HN 0.497 nan 8.270 nan 0.000 0.447 168 T N 0.287 114.858 114.554 0.029 0.000 2.708 168 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 168 T C 2.158 176.835 174.700 -0.038 0.000 1.037 168 T CA 1.521 63.660 62.100 0.066 0.000 1.146 168 T CB -0.671 68.307 68.868 0.184 0.000 0.865 168 T HN 0.276 nan 8.240 nan 0.000 0.435 169 V N -0.434 119.406 119.914 -0.125 0.000 2.871 169 V HA 0.028 4.148 4.120 -0.001 0.000 0.256 169 V C 2.270 178.296 176.094 -0.113 0.000 1.082 169 V CA 1.172 63.373 62.300 -0.166 0.000 1.105 169 V CB -1.451 30.291 31.823 -0.136 0.000 0.713 169 V HN 0.621 nan 8.190 nan 0.000 0.473 170 H N 1.104 120.125 119.070 -0.081 0.000 2.321 170 H HA -0.085 4.470 4.556 -0.001 0.000 0.300 170 H C 2.668 177.969 175.328 -0.046 0.000 1.087 170 H CA 1.569 57.557 56.048 -0.099 0.000 1.319 170 H CB -0.116 29.646 29.762 0.001 0.000 1.379 170 H HN 0.456 nan 8.280 nan 0.000 0.501 171 S N 0.715 116.487 115.700 0.120 0.000 2.368 171 S HA -0.120 4.349 4.470 -0.001 0.000 0.224 171 S C 2.089 176.716 174.600 0.046 0.000 1.029 171 S CA 0.918 59.175 58.200 0.096 0.000 0.988 171 S CB -0.218 63.053 63.200 0.117 0.000 0.838 171 S HN 0.162 nan 8.310 nan 0.000 0.462 172 L N 1.744 122.958 121.223 -0.015 0.000 2.109 172 L HA -0.024 4.316 4.340 -0.001 0.000 0.207 172 L C 2.190 179.062 176.870 0.003 0.000 1.086 172 L CA 1.800 56.617 54.840 -0.038 0.000 0.760 172 L CB -1.338 40.599 42.059 -0.202 0.000 0.910 172 L HN 0.207 nan 8.230 nan 0.000 0.437 173 T N -0.881 113.637 114.554 -0.060 0.000 2.777 173 T HA -0.201 4.149 4.350 -0.001 0.000 0.266 173 T C 1.816 176.475 174.700 -0.069 0.000 1.040 173 T CA 1.622 63.637 62.100 -0.141 0.000 1.141 173 T CB -0.165 68.495 68.868 -0.347 0.000 0.868 173 T HN 0.440 nan 8.240 nan 0.000 0.444 174 Q N 0.538 120.318 119.800 -0.033 0.000 2.096 174 Q HA -0.040 4.299 4.340 -0.001 0.000 0.204 174 Q C 2.675 178.728 176.000 0.089 0.000 0.982 174 Q CA 1.484 57.299 55.803 0.020 0.000 0.850 174 Q CB -0.286 28.479 28.738 0.045 0.000 0.901 174 Q HN 0.567 nan 8.270 nan 0.000 0.422 175 A N 0.531 123.424 122.820 0.122 0.000 1.897 175 A HA -0.100 4.220 4.320 -0.001 0.000 0.215 175 A C 2.015 179.789 177.584 0.317 0.000 1.181 175 A CA 0.823 52.980 52.037 0.199 0.000 0.620 175 A CB -0.552 18.567 19.000 0.198 0.000 0.821 175 A HN 0.283 nan 8.150 nan 0.000 0.443 176 L N -0.585 120.810 121.223 0.287 0.000 2.191 176 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 176 L C 2.785 179.902 176.870 0.412 0.000 1.103 176 L CA 0.864 55.919 54.840 0.357 0.000 0.769 176 L CB -0.355 41.910 42.059 0.344 0.000 0.908 176 L HN 0.432 nan 8.230 nan 0.000 0.438 177 A N -0.452 122.566 122.820 0.329 0.000 2.239 177 A HA -0.107 4.213 4.320 -0.001 0.000 0.209 177 A C 2.025 179.703 177.584 0.158 0.000 1.171 177 A CA 0.865 53.051 52.037 0.248 0.000 0.768 177 A CB -0.272 18.817 19.000 0.148 0.000 0.790 177 A HN 0.341 nan 8.150 nan 0.000 0.478 178 K N -1.328 119.160 120.400 0.146 0.000 2.393 178 K HA 0.213 4.533 4.320 -0.001 0.000 0.193 178 K C -0.731 175.745 176.600 -0.207 0.000 1.026 178 K CA 0.024 56.281 56.287 -0.049 0.000 1.064 178 K CB 0.182 32.599 32.500 -0.140 0.000 0.833 178 K HN 0.458 nan 8.250 nan 0.000 0.521 179 F N 0.972 120.951 119.950 0.048 0.000 2.509 179 F HA 0.240 4.767 4.527 -0.001 0.000 0.334 179 F C 0.599 176.409 175.800 0.017 0.000 1.060 179 F CA -1.245 56.771 58.000 0.027 0.000 0.997 179 F CB 0.723 39.734 39.000 0.019 0.000 1.271 179 F HN -0.185 nan 8.300 nan 0.000 0.488 180 D N -0.266 120.247 120.400 0.188 0.000 2.253 180 D HA 0.369 5.009 4.640 -0.001 0.000 0.249 180 D C 0.948 177.276 176.300 0.046 0.000 1.049 180 D CA 0.529 54.582 54.000 0.088 0.000 0.929 180 D CB 1.381 42.215 40.800 0.057 0.000 1.176 180 D HN 0.773 nan 8.370 nan 0.000 0.437 181 G N 1.515 110.321 108.800 0.010 0.000 2.187 181 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.261 181 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.261 181 G C 0.371 175.196 174.900 -0.125 0.000 1.000 181 G CA -0.084 44.989 45.100 -0.045 0.000 0.718 181 G HN 0.474 nan 8.290 nan 0.000 0.519 182 N N -0.134 118.487 118.700 -0.132 0.000 2.482 182 N HA 0.505 5.245 4.740 -0.001 0.000 0.260 182 N C 0.422 175.665 175.510 -0.445 0.000 1.236 182 N CA 0.047 52.899 53.050 -0.329 0.000 0.938 182 N CB 1.022 39.304 38.487 -0.342 0.000 1.128 182 N HN 0.553 nan 8.380 nan 0.000 0.448 183 R N 0.945 121.041 120.500 -0.673 0.000 2.621 183 R HA 0.484 4.823 4.340 -0.001 0.000 0.292 183 R C -1.704 174.112 176.300 -0.806 0.000 0.969 183 R CA -0.387 55.335 56.100 -0.630 0.000 0.887 183 R CB 0.423 30.328 30.300 -0.657 0.000 1.180 183 R HN 0.357 nan 8.270 nan 0.000 0.450 184 F N 3.603 123.278 119.950 -0.459 0.000 2.522 184 F HA 0.505 5.031 4.527 -0.001 0.000 0.324 184 F C -0.754 174.556 175.800 -0.817 0.000 1.077 184 F CA -0.518 57.161 58.000 -0.535 0.000 0.944 184 F CB 1.668 40.334 39.000 -0.556 0.000 1.175 184 F HN 0.385 nan 8.300 nan 0.000 0.468 185 Y N 2.116 122.293 120.300 -0.205 0.000 2.338 185 Y HA 0.555 5.105 4.550 -0.001 0.000 0.333 185 Y C -1.163 174.682 175.900 -0.092 0.000 0.968 185 Y CA -1.126 56.904 58.100 -0.117 0.000 1.123 185 Y CB 1.228 39.624 38.460 -0.107 0.000 1.165 185 Y HN 0.290 nan 8.280 nan 0.000 0.452 186 F N 4.122 124.298 119.950 0.376 0.000 2.426 186 F HA 0.582 5.108 4.527 -0.001 0.000 0.348 186 F C -0.432 175.457 175.800 0.149 0.000 1.124 186 F CA -1.744 56.375 58.000 0.199 0.000 1.008 186 F CB 1.186 40.254 39.000 0.113 0.000 1.139 186 F HN 0.282 nan 8.300 nan 0.000 0.452 187 I N 3.595 124.290 120.570 0.208 0.000 2.502 187 I HA 0.648 4.817 4.170 -0.001 0.000 0.276 187 I C -0.272 175.766 176.117 -0.131 0.000 1.057 187 I CA -0.068 61.182 61.300 -0.083 0.000 1.163 187 I CB 0.710 38.513 38.000 -0.328 0.000 1.288 187 I HN 0.679 nan 8.210 nan 0.000 0.479 188 A N 6.408 129.277 122.820 0.082 0.000 2.527 188 A HA 0.971 5.290 4.320 -0.001 0.000 0.293 188 A C -2.859 174.950 177.584 0.376 0.000 1.117 188 A CA -1.645 50.545 52.037 0.254 0.000 0.723 188 A CB 1.226 20.309 19.000 0.139 0.000 1.313 188 A HN 0.287 nan 8.150 nan 0.000 0.411 189 P HA 0.176 nan 4.420 nan 0.000 0.269 189 P C -0.205 177.185 177.300 0.149 0.000 1.215 189 P CA -0.111 63.122 63.100 0.222 0.000 0.780 189 P CB 0.541 32.325 31.700 0.139 0.000 0.898 190 D N 1.652 122.123 120.400 0.119 0.000 2.123 190 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 190 D C 1.745 178.081 176.300 0.059 0.000 0.992 190 D CA 1.870 55.921 54.000 0.084 0.000 0.833 190 D CB -0.673 40.170 40.800 0.072 0.000 0.954 190 D HN 0.418 nan 8.370 nan 0.000 0.455 191 A N 0.052 122.910 122.820 0.062 0.000 2.119 191 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 191 A C 1.698 179.306 177.584 0.040 0.000 1.153 191 A CA 0.520 52.588 52.037 0.052 0.000 0.692 191 A CB -0.212 18.831 19.000 0.071 0.000 0.799 191 A HN 0.232 nan 8.150 nan 0.000 0.458 192 L N -0.236 121.016 121.223 0.049 0.000 3.209 192 L HA 0.398 4.737 4.340 -0.001 0.000 0.279 192 L C 0.692 177.551 176.870 -0.019 0.000 1.301 192 L CA -0.552 54.298 54.840 0.017 0.000 1.004 192 L CB 0.185 42.302 42.059 0.097 0.000 1.402 192 L HN 0.277 nan 8.230 nan 0.000 0.577 193 A N 0.471 123.268 122.820 -0.039 0.000 2.386 193 A HA 0.317 4.636 4.320 -0.001 0.000 0.246 193 A C 0.236 177.708 177.584 -0.186 0.000 1.089 193 A CA -0.321 51.670 52.037 -0.078 0.000 0.790 193 A CB 0.246 19.208 19.000 -0.064 0.000 1.042 193 A HN 0.340 nan 8.150 nan 0.000 0.497 194 M N 1.280 120.692 119.600 -0.314 0.000 2.248 194 M HA 0.262 4.741 4.480 -0.001 0.000 0.345 194 M C -2.190 173.851 176.300 -0.432 0.000 1.243 194 M CA -1.566 53.441 55.300 -0.489 0.000 1.090 194 M CB -0.231 31.797 32.600 -0.953 0.000 1.683 194 M HN 0.322 nan 8.290 nan 0.000 0.450 195 P HA 0.062 nan 4.420 nan 0.000 0.269 195 P C -0.309 176.747 177.300 -0.406 0.000 1.209 195 P CA -0.125 62.753 63.100 -0.370 0.000 0.776 195 P CB 0.515 31.992 31.700 -0.372 0.000 0.876 196 Q N 2.282 121.948 119.800 -0.223 0.000 2.181 196 Q HA -0.223 4.117 4.340 -0.001 0.000 0.205 196 Q C 1.773 177.677 176.000 -0.161 0.000 0.980 196 Q CA 1.951 57.649 55.803 -0.174 0.000 0.862 196 Q CB -1.082 27.617 28.738 -0.065 0.000 0.905 196 Q HN 0.652 nan 8.270 nan 0.000 0.429 197 Y N -1.858 118.329 120.300 -0.188 0.000 2.352 197 Y HA -0.075 4.475 4.550 -0.001 0.000 0.292 197 Y C 1.478 177.265 175.900 -0.189 0.000 1.136 197 Y CA 0.707 58.709 58.100 -0.163 0.000 1.227 197 Y CB -0.290 38.077 38.460 -0.155 0.000 0.991 197 Y HN 0.049 nan 8.280 nan 0.000 0.545 198 I N 0.963 121.008 120.570 -0.874 0.000 2.233 198 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 198 I C 2.400 178.226 176.117 -0.486 0.000 1.093 198 I CA 1.093 61.970 61.300 -0.704 0.000 1.380 198 I CB -1.114 36.388 38.000 -0.830 0.000 1.067 198 I HN 0.384 nan 8.210 nan 0.000 0.413 199 L N 0.407 121.304 121.223 -0.543 0.000 2.046 199 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 199 L C 2.216 178.983 176.870 -0.171 0.000 1.077 199 L CA 1.312 55.815 54.840 -0.563 0.000 0.747 199 L CB -0.880 40.756 42.059 -0.705 0.000 0.896 199 L HN 0.189 nan 8.230 nan 0.000 0.432 200 D N -0.088 120.250 120.400 -0.103 0.000 2.123 200 D HA -0.219 4.420 4.640 -0.001 0.000 0.196 200 D C 2.175 178.482 176.300 0.012 0.000 0.992 200 D CA 1.169 55.172 54.000 0.005 0.000 0.833 200 D CB -0.195 40.612 40.800 0.013 0.000 0.954 200 D HN 0.212 nan 8.370 nan 0.000 0.455 201 M N 0.448 120.027 119.600 -0.036 0.000 2.117 201 M HA -0.130 4.350 4.480 -0.001 0.000 0.262 201 M C 1.942 178.247 176.300 0.009 0.000 1.065 201 M CA 1.172 56.463 55.300 -0.015 0.000 1.114 201 M CB -0.397 32.177 32.600 -0.042 0.000 1.361 201 M HN 0.017 nan 8.290 nan 0.000 0.408 202 L N -0.130 121.091 121.223 -0.004 0.000 2.056 202 L HA -0.218 4.122 4.340 -0.001 0.000 0.207 202 L C 2.081 179.059 176.870 0.180 0.000 1.078 202 L CA 1.094 55.990 54.840 0.093 0.000 0.749 202 L CB -0.982 41.144 42.059 0.113 0.000 0.901 202 L HN 0.215 nan 8.230 nan 0.000 0.433 203 D N 0.281 120.810 120.400 0.215 0.000 2.117 203 D HA -0.183 4.457 4.640 -0.001 0.000 0.197 203 D C 2.086 178.449 176.300 0.105 0.000 0.987 203 D CA 1.150 55.266 54.000 0.193 0.000 0.829 203 D CB -0.076 40.848 40.800 0.206 0.000 0.961 203 D HN 0.345 nan 8.370 nan 0.000 0.460 204 E N 0.339 120.587 120.200 0.079 0.000 2.204 204 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 204 E C 1.421 178.050 176.600 0.049 0.000 0.990 204 E CA 0.862 57.294 56.400 0.053 0.000 0.821 204 E CB 0.088 29.812 29.700 0.040 0.000 0.750 204 E HN 0.219 nan 8.360 nan 0.000 0.477 205 K N -0.777 119.660 120.400 0.061 0.000 2.417 205 K HA 0.144 4.463 4.320 -0.001 0.000 0.196 205 K C 0.669 177.305 176.600 0.060 0.000 1.023 205 K CA 0.418 56.739 56.287 0.056 0.000 1.122 205 K CB 0.910 33.446 32.500 0.061 0.000 0.850 205 K HN 0.187 nan 8.250 nan 0.000 0.521 206 G N 2.037 110.875 108.800 0.064 0.000 2.198 206 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.260 206 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.260 206 G C -0.046 174.891 174.900 0.061 0.000 1.025 206 G CA -0.177 44.953 45.100 0.049 0.000 0.769 206 G HN 0.152 nan 8.290 nan 0.000 0.507 207 I N 0.931 121.569 120.570 0.114 0.000 2.331 207 I HA 0.632 4.801 4.170 -0.001 0.000 0.292 207 I C 0.940 177.157 176.117 0.167 0.000 0.998 207 I CA -1.202 60.185 61.300 0.146 0.000 1.267 207 I CB 0.876 39.019 38.000 0.239 0.000 1.386 207 I HN 0.346 nan 8.210 nan 0.000 0.476 208 A N 8.549 131.405 122.820 0.059 0.000 2.401 208 A HA 0.587 4.906 4.320 -0.001 0.000 0.259 208 A C -0.496 177.117 177.584 0.048 0.000 1.103 208 A CA -0.381 51.635 52.037 -0.035 0.000 0.789 208 A CB 0.391 19.317 19.000 -0.124 0.000 1.035 208 A HN 0.792 nan 8.150 nan 0.000 0.491 209 W N 0.893 122.136 121.300 -0.096 0.000 3.031 209 W HA 0.718 5.378 4.660 -0.001 0.000 0.337 209 W C -0.786 175.636 176.519 -0.162 0.000 1.187 209 W CA -0.484 56.747 57.345 -0.190 0.000 1.166 209 W CB 0.936 30.314 29.460 -0.137 0.000 1.437 209 W HN 1.089 nan 8.180 nan 0.000 0.551 210 S N 0.864 116.611 115.700 0.077 0.000 2.570 210 S HA 0.753 5.223 4.470 -0.001 0.000 0.270 210 S C -1.384 173.332 174.600 0.193 0.000 1.149 210 S CA -1.054 57.179 58.200 0.056 0.000 0.837 210 S CB 2.025 65.235 63.200 0.016 0.000 1.124 210 S HN 0.510 nan 8.310 nan 0.000 0.465 211 L N 2.805 124.046 121.223 0.030 0.000 2.295 211 L HA 0.612 4.952 4.340 -0.001 0.000 0.285 211 L C -0.208 176.450 176.870 -0.353 0.000 1.035 211 L CA -0.601 54.269 54.840 0.050 0.000 0.806 211 L CB 0.872 43.026 42.059 0.158 0.000 1.214 211 L HN 0.685 nan 8.230 nan 0.000 0.426 212 H N 1.040 120.191 119.070 0.134 0.000 2.747 212 H HA 0.286 4.841 4.556 -0.001 0.000 0.371 212 H C -0.275 175.077 175.328 0.041 0.000 1.161 212 H CA -0.663 55.431 56.048 0.076 0.000 1.167 212 H CB 2.331 32.122 29.762 0.049 0.000 1.732 212 H HN 0.532 nan 8.280 nan 0.000 0.544 213 S N 0.683 116.481 115.700 0.164 0.000 2.572 213 S HA 0.115 4.584 4.470 -0.001 0.000 0.228 213 S C 0.479 175.204 174.600 0.209 0.000 0.963 213 S CA -0.297 58.014 58.200 0.185 0.000 0.939 213 S CB 0.032 63.339 63.200 0.179 0.000 0.804 213 S HN 0.645 nan 8.310 nan 0.000 0.480 214 S N -0.502 115.245 115.700 0.078 0.000 2.587 214 S HA 0.548 5.018 4.470 -0.001 0.000 0.269 214 S C 0.339 174.897 174.600 -0.070 0.000 1.154 214 S CA -0.919 57.321 58.200 0.067 0.000 0.824 214 S CB 0.178 63.450 63.200 0.121 0.000 1.118 214 S HN 0.034 nan 8.310 nan 0.000 0.462 215 I N 1.006 121.543 120.570 -0.054 0.000 2.286 215 I HA -0.089 4.080 4.170 -0.001 0.000 0.245 215 I C 2.371 178.441 176.117 -0.079 0.000 1.104 215 I CA 1.224 62.474 61.300 -0.082 0.000 1.397 215 I CB -0.447 37.538 38.000 -0.023 0.000 1.072 215 I HN 0.725 nan 8.210 nan 0.000 0.417 216 E N 1.258 121.446 120.200 -0.020 0.000 2.097 216 E HA -0.278 4.071 4.350 -0.001 0.000 0.196 216 E C 1.928 178.484 176.600 -0.073 0.000 1.000 216 E CA 1.678 58.062 56.400 -0.027 0.000 0.804 216 E CB -0.326 29.393 29.700 0.032 0.000 0.740 216 E HN 0.618 nan 8.360 nan 0.000 0.454 217 E N 0.522 120.684 120.200 -0.064 0.000 2.333 217 E HA -0.138 4.211 4.350 -0.001 0.000 0.198 217 E C 1.590 178.064 176.600 -0.209 0.000 1.007 217 E CA 1.456 57.807 56.400 -0.081 0.000 0.845 217 E CB 0.015 29.716 29.700 0.002 0.000 0.766 217 E HN 0.362 nan 8.360 nan 0.000 0.507 218 V N -2.702 117.022 119.914 -0.315 0.000 3.528 218 V HA 0.196 4.315 4.120 -0.001 0.000 0.294 218 V C 1.889 177.738 176.094 -0.407 0.000 1.404 218 V CA 0.265 62.254 62.300 -0.518 0.000 1.065 218 V CB 0.435 31.772 31.823 -0.810 0.000 0.904 218 V HN 0.076 nan 8.190 nan 0.000 0.435 219 M N 2.738 122.170 119.600 -0.279 0.000 2.149 219 M HA 0.100 4.580 4.480 -0.001 0.000 0.261 219 M C 2.029 178.174 176.300 -0.258 0.000 1.064 219 M CA 2.471 57.620 55.300 -0.251 0.000 1.102 219 M CB -0.698 31.770 32.600 -0.220 0.000 1.369 219 M HN 0.445 nan 8.290 nan 0.000 0.408 220 A N -1.224 121.449 122.820 -0.244 0.000 2.067 220 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 220 A C 2.038 179.485 177.584 -0.227 0.000 1.158 220 A CA 1.786 53.693 52.037 -0.217 0.000 0.661 220 A CB -0.676 18.220 19.000 -0.174 0.000 0.801 220 A HN 0.673 nan 8.150 nan 0.000 0.452 221 E N -0.443 119.590 120.200 -0.279 0.000 2.476 221 E HA 0.141 4.490 4.350 -0.001 0.000 0.199 221 E C 0.219 176.648 176.600 -0.285 0.000 1.021 221 E CA 0.181 56.393 56.400 -0.313 0.000 0.907 221 E CB 0.457 29.966 29.700 -0.318 0.000 0.974 221 E HN 0.460 nan 8.360 nan 0.000 0.489 222 V N -0.730 119.041 119.914 -0.238 0.000 2.686 222 V HA 0.244 4.363 4.120 -0.001 0.000 0.295 222 V C 0.458 176.508 176.094 -0.072 0.000 1.057 222 V CA -0.462 61.771 62.300 -0.112 0.000 1.012 222 V CB 1.742 33.485 31.823 -0.134 0.000 1.006 222 V HN -0.048 nan 8.190 nan 0.000 0.477 223 D N 2.064 122.462 120.400 -0.004 0.000 2.277 223 D HA 0.238 4.877 4.640 -0.001 0.000 0.209 223 D C 0.259 176.552 176.300 -0.011 0.000 0.970 223 D CA 1.086 55.076 54.000 -0.017 0.000 0.874 223 D CB 0.698 41.498 40.800 -0.000 0.000 0.982 223 D HN 0.410 nan 8.370 nan 0.000 0.504 224 I N 1.636 122.216 120.570 0.018 0.000 2.534 224 I HA 0.210 4.379 4.170 -0.001 0.000 0.288 224 I C -0.882 175.286 176.117 0.085 0.000 1.077 224 I CA -0.880 60.453 61.300 0.056 0.000 1.051 224 I CB 2.340 40.389 38.000 0.081 0.000 1.234 224 I HN -0.188 nan 8.210 nan 0.000 0.425 225 L N 8.147 129.426 121.223 0.092 0.000 2.295 225 L HA 0.417 4.757 4.340 -0.001 0.000 0.281 225 L C -1.420 175.545 176.870 0.157 0.000 1.018 225 L CA -0.354 54.541 54.840 0.093 0.000 0.841 225 L CB 0.858 42.934 42.059 0.029 0.000 1.218 225 L HN 0.433 nan 8.230 nan 0.000 0.424 226 Y N 6.279 126.612 120.300 0.055 0.000 2.518 226 Y HA 0.513 5.062 4.550 -0.001 0.000 0.344 226 Y C -0.331 175.557 175.900 -0.020 0.000 0.982 226 Y CA -0.686 57.440 58.100 0.043 0.000 1.234 226 Y CB 0.616 39.117 38.460 0.069 0.000 1.114 226 Y HN 0.491 nan 8.280 nan 0.000 0.515 227 M N 4.699 124.169 119.600 -0.217 0.000 2.314 227 M HA 0.353 4.832 4.480 -0.001 0.000 0.342 227 M C 0.082 175.969 176.300 -0.688 0.000 1.171 227 M CA -0.224 54.911 55.300 -0.274 0.000 1.098 227 M CB 1.266 33.771 32.600 -0.158 0.000 1.559 227 M HN 0.660 nan 8.290 nan 0.000 0.459 228 T N -0.232 114.067 114.554 -0.425 0.000 2.906 228 T HA 0.637 4.987 4.350 -0.001 0.000 0.295 228 T C -0.451 174.175 174.700 -0.124 0.000 1.075 228 T CA -1.114 60.742 62.100 -0.407 0.000 1.005 228 T CB 2.572 71.388 68.868 -0.086 0.000 1.136 228 T HN 0.742 nan 8.240 nan 0.000 0.498 229 R N 1.160 121.673 120.500 0.021 0.000 2.459 229 R HA 0.554 4.893 4.340 -0.001 0.000 0.281 229 R C -0.555 175.805 176.300 0.100 0.000 1.050 229 R CA -0.620 55.557 56.100 0.129 0.000 1.055 229 R CB 0.730 31.134 30.300 0.173 0.000 1.045 229 R HN 0.608 nan 8.270 nan 0.000 0.495 230 V N 4.793 124.766 119.914 0.097 0.000 2.585 230 V HA -0.023 4.096 4.120 -0.001 0.000 0.296 230 V C 0.386 176.531 176.094 0.085 0.000 1.035 230 V CA 0.218 62.578 62.300 0.100 0.000 1.084 230 V CB 1.340 33.213 31.823 0.083 0.000 0.953 230 V HN 0.737 nan 8.190 nan 0.000 0.483 231 Q N 4.513 124.373 119.800 0.101 0.000 3.181 231 Q HA 0.083 4.423 4.340 -0.001 0.000 0.293 231 Q C 1.335 177.325 176.000 -0.017 0.000 1.406 231 Q CA -0.092 55.744 55.803 0.054 0.000 1.026 231 Q CB 0.080 28.873 28.738 0.091 0.000 1.630 231 Q HN 0.719 nan 8.270 nan 0.000 0.553 232 K N 2.018 122.415 120.400 -0.004 0.000 2.107 232 K HA -0.221 4.098 4.320 -0.001 0.000 0.211 232 K C 1.471 178.038 176.600 -0.055 0.000 1.049 232 K CA 1.828 58.096 56.287 -0.032 0.000 0.927 232 K CB 0.376 32.852 32.500 -0.039 0.000 0.714 232 K HN 0.362 nan 8.250 nan 0.000 0.452 233 E N 0.249 120.419 120.200 -0.050 0.000 2.482 233 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 233 E C 1.079 177.630 176.600 -0.081 0.000 1.047 233 E CA 0.647 57.019 56.400 -0.047 0.000 0.869 233 E CB 0.130 29.816 29.700 -0.023 0.000 0.836 233 E HN 0.377 nan 8.360 nan 0.000 0.520 234 R N 0.445 120.835 120.500 -0.182 0.000 2.307 234 R HA 0.321 4.661 4.340 -0.001 0.000 0.200 234 R C 0.901 176.838 176.300 -0.605 0.000 0.893 234 R CA -0.204 55.678 56.100 -0.362 0.000 1.042 234 R CB 0.377 30.399 30.300 -0.463 0.000 1.059 234 R HN 0.133 nan 8.270 nan 0.000 0.530 235 L N 2.288 123.275 121.223 -0.395 0.000 2.514 235 L HA -0.015 4.325 4.340 -0.001 0.000 0.280 235 L C 0.367 177.218 176.870 -0.032 0.000 1.223 235 L CA 0.140 54.854 54.840 -0.209 0.000 0.864 235 L CB 0.087 42.218 42.059 0.120 0.000 1.118 235 L HN -0.010 nan 8.230 nan 0.000 0.494 236 D N 3.066 123.457 120.400 -0.015 0.000 2.341 236 D HA 0.139 4.778 4.640 -0.001 0.000 0.245 236 D C -1.634 174.444 176.300 -0.371 0.000 1.106 236 D CA -1.368 52.578 54.000 -0.089 0.000 0.905 236 D CB 1.379 42.172 40.800 -0.012 0.000 1.202 236 D HN 0.202 nan 8.370 nan 0.000 0.426 237 P HA -0.166 nan 4.420 nan 0.000 0.218 237 P C 0.912 177.762 177.300 -0.750 0.000 1.146 237 P CA 1.095 63.369 63.100 -1.377 0.000 0.813 237 P CB -0.040 31.255 31.700 -0.677 0.000 0.778 238 S N -1.105 114.392 115.700 -0.339 0.000 2.507 238 S HA -0.082 4.388 4.470 -0.001 0.000 0.235 238 S C 1.382 175.930 174.600 -0.085 0.000 0.988 238 S CA 0.802 58.907 58.200 -0.159 0.000 0.944 238 S CB -0.828 62.323 63.200 -0.082 0.000 0.762 238 S HN 0.277 nan 8.310 nan 0.000 0.526 239 E N -0.499 119.652 120.200 -0.081 0.000 2.501 239 E HA 0.187 4.537 4.350 -0.001 0.000 0.200 239 E C 0.197 176.899 176.600 0.171 0.000 1.016 239 E CA -0.287 56.150 56.400 0.063 0.000 0.921 239 E CB 0.063 29.840 29.700 0.128 0.000 1.034 239 E HN 0.439 nan 8.360 nan 0.000 0.468 240 Y N 0.488 120.805 120.300 0.027 0.000 2.483 240 Y HA -0.057 4.493 4.550 -0.001 0.000 0.291 240 Y C 2.224 178.133 175.900 0.016 0.000 1.143 240 Y CA 0.477 58.587 58.100 0.016 0.000 1.289 240 Y CB -0.615 37.850 38.460 0.008 0.000 0.983 240 Y HN 0.125 nan 8.280 nan 0.000 0.556 241 A N -0.204 122.715 122.820 0.165 0.000 2.168 241 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 241 A C 1.688 179.316 177.584 0.073 0.000 1.152 241 A CA 0.886 52.980 52.037 0.094 0.000 0.716 241 A CB -0.478 18.561 19.000 0.065 0.000 0.794 241 A HN 0.386 nan 8.150 nan 0.000 0.465 242 N N -0.193 118.563 118.700 0.094 0.000 2.268 242 N HA 0.021 4.761 4.740 -0.001 0.000 0.204 242 N C 1.260 176.811 175.510 0.067 0.000 1.124 242 N CA 0.386 53.480 53.050 0.075 0.000 0.838 242 N CB 0.768 39.316 38.487 0.101 0.000 0.994 242 N HN 0.285 nan 8.380 nan 0.000 0.489 243 V N 0.815 120.762 119.914 0.055 0.000 2.407 243 V HA -0.115 4.004 4.120 -0.001 0.000 0.248 243 V C 1.123 177.225 176.094 0.014 0.000 1.055 243 V CA 1.480 63.794 62.300 0.024 0.000 1.049 243 V CB -0.112 31.697 31.823 -0.023 0.000 0.662 243 V HN 0.164 nan 8.190 nan 0.000 0.455 244 K N 0.745 121.148 120.400 0.005 0.000 2.298 244 K HA 0.438 4.758 4.320 -0.001 0.000 0.280 244 K C 0.159 176.755 176.600 -0.007 0.000 1.032 244 K CA 0.135 56.420 56.287 -0.004 0.000 0.958 244 K CB 1.009 33.501 32.500 -0.013 0.000 0.978 244 K HN 0.439 nan 8.250 nan 0.000 0.472 245 A N 3.299 126.121 122.820 0.003 0.000 2.567 245 A HA -0.079 4.240 4.320 -0.001 0.000 0.240 245 A C 0.923 178.466 177.584 -0.068 0.000 1.053 245 A CA 0.279 52.321 52.037 0.007 0.000 0.755 245 A CB 0.357 19.380 19.000 0.038 0.000 0.978 245 A HN 1.025 nan 8.150 nan 0.000 0.507 246 Q N 1.071 120.778 119.800 -0.155 0.000 2.212 246 Q HA 0.097 4.437 4.340 -0.001 0.000 0.199 246 Q C -0.867 174.721 176.000 -0.686 0.000 0.950 246 Q CA 0.795 56.313 55.803 -0.474 0.000 0.863 246 Q CB 0.144 28.463 28.738 -0.698 0.000 0.944 246 Q HN 0.738 nan 8.270 nan 0.000 0.465 247 F N 0.302 120.280 119.950 0.047 0.000 2.467 247 F HA 0.441 4.967 4.527 -0.001 0.000 0.336 247 F C -0.719 175.103 175.800 0.038 0.000 1.123 247 F CA -1.029 56.998 58.000 0.045 0.000 0.964 247 F CB 1.774 40.806 39.000 0.053 0.000 1.136 247 F HN -0.329 nan 8.300 nan 0.000 0.447 248 V N 4.824 124.843 119.914 0.176 0.000 2.448 248 V HA 0.377 4.497 4.120 -0.001 0.000 0.295 248 V C -0.668 175.490 176.094 0.107 0.000 1.025 248 V CA -0.778 61.589 62.300 0.111 0.000 0.859 248 V CB 1.852 33.714 31.823 0.065 0.000 0.988 248 V HN 0.566 nan 8.190 nan 0.000 0.431 249 L N 6.887 128.163 121.223 0.088 0.000 2.276 249 L HA 0.593 4.932 4.340 -0.001 0.000 0.286 249 L C 0.116 177.026 176.870 0.067 0.000 1.061 249 L CA 0.482 55.367 54.840 0.074 0.000 0.807 249 L CB 0.537 42.634 42.059 0.064 0.000 1.177 249 L HN 0.604 nan 8.230 nan 0.000 0.429 250 R N 3.254 123.795 120.500 0.069 0.000 2.854 250 R HA 0.605 4.944 4.340 -0.001 0.000 0.271 250 R C 0.818 177.166 176.300 0.079 0.000 0.996 250 R CA -0.265 55.877 56.100 0.070 0.000 0.961 250 R CB 1.621 31.959 30.300 0.062 0.000 1.182 250 R HN 0.785 nan 8.270 nan 0.000 0.479 251 A N 0.826 123.697 122.820 0.085 0.000 1.948 251 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 251 A C 1.929 179.570 177.584 0.094 0.000 1.177 251 A CA 2.354 54.448 52.037 0.095 0.000 0.636 251 A CB -0.631 18.426 19.000 0.095 0.000 0.815 251 A HN 0.795 nan 8.150 nan 0.000 0.449 252 S N -0.262 115.490 115.700 0.087 0.000 2.474 252 S HA -0.132 4.337 4.470 -0.001 0.000 0.235 252 S C 1.159 175.856 174.600 0.162 0.000 0.997 252 S CA 1.152 59.412 58.200 0.101 0.000 0.949 252 S CB -0.403 62.833 63.200 0.059 0.000 0.766 252 S HN 0.526 nan 8.310 nan 0.000 0.517 253 D N 1.811 122.286 120.400 0.125 0.000 2.309 253 D HA 0.036 4.676 4.640 -0.001 0.000 0.212 253 D C 1.420 177.733 176.300 0.022 0.000 0.968 253 D CA 0.687 54.756 54.000 0.114 0.000 0.882 253 D CB -0.190 40.642 40.800 0.052 0.000 0.918 253 D HN 0.461 nan 8.370 nan 0.000 0.503 254 L N 0.615 121.843 121.223 0.007 0.000 2.612 254 L HA 0.009 4.348 4.340 -0.001 0.000 0.230 254 L C 1.957 178.773 176.870 -0.090 0.000 1.140 254 L CA 0.012 54.788 54.840 -0.108 0.000 0.896 254 L CB -0.494 41.528 42.059 -0.061 0.000 1.065 254 L HN 0.137 nan 8.230 nan 0.000 0.447 255 H N 0.070 119.126 119.070 -0.024 0.000 2.352 255 H HA -0.155 4.400 4.556 -0.001 0.000 0.299 255 H C 1.564 176.879 175.328 -0.021 0.000 1.097 255 H CA 1.791 57.835 56.048 -0.006 0.000 1.311 255 H CB -0.335 29.425 29.762 -0.002 0.000 1.377 255 H HN 0.397 nan 8.280 nan 0.000 0.504 256 N N 0.962 119.248 118.700 -0.690 0.000 2.273 256 N HA 0.242 4.982 4.740 -0.001 0.000 0.231 256 N C -0.162 175.176 175.510 -0.287 0.000 1.134 256 N CA 0.213 53.018 53.050 -0.408 0.000 0.856 256 N CB 0.004 38.226 38.487 -0.440 0.000 1.068 256 N HN 0.584 nan 8.380 nan 0.000 0.510 257 A N 0.948 123.600 122.820 -0.280 0.000 2.425 257 A HA 0.232 4.551 4.320 -0.001 0.000 0.242 257 A C 0.354 177.846 177.584 -0.153 0.000 1.077 257 A CA -0.288 51.579 52.037 -0.283 0.000 0.781 257 A CB 0.405 19.081 19.000 -0.539 0.000 1.020 257 A HN 0.327 nan 8.150 nan 0.000 0.494 258 K N 0.897 121.221 120.400 -0.127 0.000 2.295 258 K HA 0.315 4.635 4.320 -0.001 0.000 0.270 258 K C 1.361 177.985 176.600 0.040 0.000 1.011 258 K CA 0.333 56.586 56.287 -0.057 0.000 0.953 258 K CB 0.720 33.173 32.500 -0.079 0.000 0.956 258 K HN 0.733 nan 8.250 nan 0.000 0.477 259 A N 2.810 125.652 122.820 0.036 0.000 1.940 259 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 259 A C 1.619 179.223 177.584 0.033 0.000 1.176 259 A CA 1.971 54.042 52.037 0.057 0.000 0.631 259 A CB -0.612 18.385 19.000 -0.004 0.000 0.814 259 A HN 0.948 nan 8.150 nan 0.000 0.446 260 N N -0.918 117.777 118.700 -0.010 0.000 2.515 260 N HA -0.031 4.709 4.740 -0.001 0.000 0.185 260 N C 0.824 176.313 175.510 -0.034 0.000 1.109 260 N CA 0.209 53.226 53.050 -0.055 0.000 0.903 260 N CB -0.318 38.127 38.487 -0.072 0.000 0.969 260 N HN 0.437 nan 8.380 nan 0.000 0.450 261 M N 1.666 121.289 119.600 0.038 0.000 2.249 261 M HA 0.063 4.543 4.480 -0.001 0.000 0.340 261 M C -0.651 175.709 176.300 0.100 0.000 1.166 261 M CA 0.586 55.902 55.300 0.027 0.000 1.115 261 M CB 0.521 33.088 32.600 -0.055 0.000 1.606 261 M HN -0.083 nan 8.290 nan 0.000 0.448 262 K N 3.838 124.255 120.400 0.028 0.000 2.371 262 K HA 0.526 4.845 4.320 -0.001 0.000 0.251 262 K C -1.461 175.209 176.600 0.117 0.000 0.934 262 K CA -0.702 55.620 56.287 0.059 0.000 0.798 262 K CB 2.173 34.627 32.500 -0.077 0.000 1.204 262 K HN 0.536 nan 8.250 nan 0.000 0.427 263 V N 4.370 124.399 119.914 0.193 0.000 2.364 263 V HA 0.398 4.517 4.120 -0.001 0.000 0.272 263 V C 0.192 176.466 176.094 0.301 0.000 1.036 263 V CA -0.669 61.764 62.300 0.221 0.000 0.880 263 V CB 0.693 32.683 31.823 0.277 0.000 0.991 263 V HN 0.489 nan 8.190 nan 0.000 0.460 264 L N 4.442 125.790 121.223 0.209 0.000 2.313 264 L HA 0.758 5.097 4.340 -0.001 0.000 0.268 264 L C -0.572 176.259 176.870 -0.064 0.000 1.010 264 L CA -0.787 54.145 54.840 0.153 0.000 0.814 264 L CB 1.993 44.137 42.059 0.142 0.000 1.304 264 L HN 0.604 nan 8.230 nan 0.000 0.441 265 H N 1.733 120.650 119.070 -0.254 0.000 3.155 265 H HA 0.174 4.729 4.556 -0.001 0.000 0.328 265 H C -2.569 172.588 175.328 -0.285 0.000 1.059 265 H CA -1.292 54.511 56.048 -0.408 0.000 1.378 265 H CB 2.759 32.301 29.762 -0.367 0.000 1.998 265 H HN 0.210 nan 8.280 nan 0.000 0.480 266 P HA 0.005 nan 4.420 nan 0.000 0.223 266 P C -0.052 177.347 177.300 0.163 0.000 1.151 266 P CA 0.459 63.617 63.100 0.096 0.000 0.787 266 P CB 1.064 32.823 31.700 0.099 0.000 0.788 267 L N -2.423 118.967 121.223 0.279 0.000 0.585 267 L HA -0.095 4.245 4.340 -0.001 0.000 0.356 267 L C -2.354 174.565 176.870 0.081 0.000 1.004 267 L CA -0.842 53.983 54.840 -0.026 0.000 1.223 267 L CB -1.755 40.257 42.059 -0.079 0.000 0.012 267 L HN 0.061 nan 8.230 nan 0.000 0.091 268 P HA 0.342 nan 4.420 nan 0.000 0.278 268 P C -1.345 175.846 177.300 -0.181 0.000 1.258 268 P CA -0.600 62.457 63.100 -0.071 0.000 0.811 268 P CB 0.947 32.642 31.700 -0.009 0.000 1.063 269 R N 0.196 120.496 120.500 -0.334 0.000 2.643 269 R HA 0.604 4.944 4.340 -0.001 0.000 0.272 269 R C 0.011 176.253 176.300 -0.097 0.000 0.995 269 R CA -0.945 54.973 56.100 -0.303 0.000 1.032 269 R CB 0.508 30.526 30.300 -0.471 0.000 1.126 269 R HN 0.135 nan 8.270 nan 0.000 0.505 270 V N 0.010 119.909 119.914 -0.026 0.000 3.903 270 V HA -0.004 4.116 4.120 -0.001 0.000 0.195 270 V C 0.748 176.835 176.094 -0.011 0.000 1.139 270 V CA 0.828 63.123 62.300 -0.008 0.000 1.431 270 V CB 0.113 31.944 31.823 0.012 0.000 1.678 270 V HN 1.051 nan 8.190 nan 0.000 0.469 271 D N -0.097 120.307 120.400 0.007 0.000 2.469 271 D HA -0.051 4.588 4.640 -0.001 0.000 0.213 271 D C 1.428 177.740 176.300 0.019 0.000 1.135 271 D CA 0.326 54.331 54.000 0.007 0.000 0.834 271 D CB -0.238 40.568 40.800 0.010 0.000 1.009 271 D HN 0.620 nan 8.370 nan 0.000 0.507 272 E N 1.183 121.407 120.200 0.039 0.000 2.418 272 E HA -0.070 4.280 4.350 -0.001 0.000 0.197 272 E C 0.436 177.064 176.600 0.047 0.000 1.026 272 E CA 0.298 56.739 56.400 0.067 0.000 0.862 272 E CB 0.162 29.927 29.700 0.109 0.000 0.799 272 E HN 0.381 nan 8.360 nan 0.000 0.518 273 I N 1.622 122.186 120.570 -0.010 0.000 2.439 273 I HA 0.342 4.511 4.170 -0.001 0.000 0.283 273 I C -0.080 176.018 176.117 -0.032 0.000 1.023 273 I CA -0.927 60.343 61.300 -0.050 0.000 1.100 273 I CB 1.742 39.615 38.000 -0.211 0.000 1.238 273 I HN -0.027 nan 8.210 nan 0.000 0.445 274 A N 3.581 126.412 122.820 0.019 0.000 2.406 274 A HA 0.308 4.628 4.320 -0.001 0.000 0.243 274 A C 1.399 179.015 177.584 0.054 0.000 1.082 274 A CA 0.186 52.243 52.037 0.033 0.000 0.786 274 A CB 0.254 19.281 19.000 0.046 0.000 1.029 274 A HN 0.839 nan 8.150 nan 0.000 0.495 275 T N -1.601 112.990 114.554 0.062 0.000 3.085 275 T HA -0.089 4.260 4.350 -0.001 0.000 0.263 275 T C 0.902 175.663 174.700 0.103 0.000 1.127 275 T CA 1.216 63.372 62.100 0.094 0.000 1.103 275 T CB -0.399 68.517 68.868 0.080 0.000 0.921 275 T HN 0.763 nan 8.240 nan 0.000 0.510 276 D N 1.576 122.027 120.400 0.085 0.000 2.310 276 D HA -0.066 4.574 4.640 -0.001 0.000 0.212 276 D C 1.794 178.161 176.300 0.111 0.000 0.965 276 D CA 0.320 54.371 54.000 0.086 0.000 0.879 276 D CB -0.736 40.106 40.800 0.069 0.000 0.921 276 D HN 0.415 nan 8.370 nan 0.000 0.510 277 V N 1.103 121.100 119.914 0.138 0.000 2.667 277 V HA -0.174 3.946 4.120 -0.001 0.000 0.252 277 V C 1.651 177.870 176.094 0.207 0.000 1.065 277 V CA 1.663 64.070 62.300 0.179 0.000 1.083 277 V CB -0.487 31.464 31.823 0.214 0.000 0.692 277 V HN 0.064 nan 8.190 nan 0.000 0.468 278 D N 0.372 120.911 120.400 0.231 0.000 2.158 278 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 278 D C 2.058 178.427 176.300 0.114 0.000 0.995 278 D CA 1.060 55.189 54.000 0.214 0.000 0.846 278 D CB -0.200 40.760 40.800 0.266 0.000 0.941 278 D HN 0.304 nan 8.370 nan 0.000 0.456 279 K N 0.545 121.007 120.400 0.102 0.000 2.418 279 K HA 0.030 4.349 4.320 -0.001 0.000 0.195 279 K C 0.964 177.602 176.600 0.065 0.000 1.035 279 K CA 0.135 56.463 56.287 0.070 0.000 1.003 279 K CB -0.570 31.965 32.500 0.060 0.000 0.793 279 K HN 0.379 nan 8.250 nan 0.000 0.494 280 T N -0.004 114.602 114.554 0.087 0.000 2.860 280 T HA 0.125 4.475 4.350 -0.001 0.000 0.299 280 T C -1.537 173.196 174.700 0.054 0.000 1.045 280 T CA -1.259 60.893 62.100 0.087 0.000 1.071 280 T CB 1.136 70.100 68.868 0.160 0.000 0.985 280 T HN -0.105 nan 8.240 nan 0.000 0.537 281 P HA -0.040 nan 4.420 nan 0.000 0.229 281 P C 1.099 178.333 177.300 -0.110 0.000 1.160 281 P CA 0.974 64.022 63.100 -0.086 0.000 0.777 281 P CB -0.043 31.528 31.700 -0.215 0.000 0.814 282 H N 0.179 119.298 119.070 0.082 0.000 2.512 282 H HA 0.220 4.775 4.556 -0.001 0.000 0.279 282 H C 0.985 176.390 175.328 0.129 0.000 0.999 282 H CA 0.260 56.352 56.048 0.074 0.000 1.283 282 H CB -0.299 29.492 29.762 0.049 0.000 1.421 282 H HN 0.086 nan 8.280 nan 0.000 0.554 283 A N 0.895 123.826 122.820 0.186 0.000 2.524 283 A HA -0.022 4.297 4.320 -0.001 0.000 0.250 283 A C 0.249 177.811 177.584 -0.037 0.000 1.078 283 A CA 0.133 52.141 52.037 -0.048 0.000 0.761 283 A CB -0.237 18.619 19.000 -0.239 0.000 1.012 283 A HN 0.706 nan 8.150 nan 0.000 0.500 284 W N 3.737 124.766 121.300 -0.452 0.000 1.419 284 W HA 0.100 4.760 4.660 -0.001 0.000 0.230 284 W C -0.110 176.262 176.519 -0.245 0.000 0.820 284 W CA -0.068 57.120 57.345 -0.263 0.000 1.448 284 W CB 0.219 29.638 29.460 -0.068 0.000 0.919 284 W HN 1.063 nan 8.180 nan 0.000 0.431 285 Y N -1.882 118.347 120.300 -0.117 0.000 2.395 285 Y HA 0.014 4.564 4.550 -0.001 0.000 0.293 285 Y C 1.716 177.412 175.900 -0.340 0.000 1.123 285 Y CA 0.851 58.803 58.100 -0.247 0.000 1.227 285 Y CB -1.443 36.796 38.460 -0.368 0.000 1.012 285 Y HN -0.228 nan 8.280 nan 0.000 0.552 286 F N 0.730 120.578 119.950 -0.170 0.000 2.234 286 F HA -0.052 4.475 4.527 -0.001 0.000 0.296 286 F C 2.161 177.822 175.800 -0.232 0.000 1.089 286 F CA 0.761 58.674 58.000 -0.145 0.000 1.343 286 F CB -0.799 38.111 39.000 -0.151 0.000 1.040 286 F HN 0.010 nan 8.300 nan 0.000 0.498 287 Q N 0.188 119.791 119.800 -0.328 0.000 2.079 287 Q HA -0.211 4.128 4.340 -0.001 0.000 0.200 287 Q C 2.250 178.184 176.000 -0.110 0.000 0.974 287 Q CA 1.534 57.085 55.803 -0.420 0.000 0.840 287 Q CB -0.531 27.451 28.738 -1.261 0.000 0.898 287 Q HN 0.501 nan 8.270 nan 0.000 0.430 288 Q N 0.003 119.782 119.800 -0.035 0.000 2.061 288 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 288 Q C 1.914 177.977 176.000 0.106 0.000 0.984 288 Q CA 1.690 57.583 55.803 0.150 0.000 0.846 288 Q CB -0.245 28.601 28.738 0.180 0.000 0.902 288 Q HN 0.420 nan 8.270 nan 0.000 0.421 289 A N 0.421 123.286 122.820 0.074 0.000 1.933 289 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 289 A C 2.278 179.868 177.584 0.010 0.000 1.175 289 A CA 1.639 53.713 52.037 0.062 0.000 0.628 289 A CB -1.292 17.773 19.000 0.109 0.000 0.814 289 A HN 0.628 nan 8.150 nan 0.000 0.444 290 G N -0.307 108.498 108.800 0.008 0.000 2.432 290 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 290 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 290 G C 1.313 176.153 174.900 -0.100 0.000 1.135 290 G CA 1.008 46.079 45.100 -0.048 0.000 0.767 290 G HN 0.731 nan 8.290 nan 0.000 0.550 291 N N 0.429 119.157 118.700 0.046 0.000 2.512 291 N HA -0.002 4.738 4.740 -0.001 0.000 0.183 291 N C 2.285 177.721 175.510 -0.123 0.000 1.073 291 N CA 0.293 53.403 53.050 0.101 0.000 0.911 291 N CB -0.035 38.655 38.487 0.339 0.000 0.964 291 N HN 0.329 nan 8.380 nan 0.000 0.447 292 G N 1.712 110.428 108.800 -0.140 0.000 2.442 292 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.219 292 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.219 292 G C 1.395 176.102 174.900 -0.321 0.000 1.141 292 G CA 0.402 45.385 45.100 -0.194 0.000 0.763 292 G HN 0.160 nan 8.290 nan 0.000 0.554 293 I N 0.502 120.802 120.570 -0.450 0.000 2.163 293 I HA -0.115 4.054 4.170 -0.001 0.000 0.243 293 I C 2.545 178.326 176.117 -0.560 0.000 1.085 293 I CA 1.192 62.157 61.300 -0.559 0.000 1.347 293 I CB -1.213 36.330 38.000 -0.762 0.000 1.044 293 I HN 0.108 nan 8.210 nan 0.000 0.408 294 F N 1.224 121.038 119.950 -0.227 0.000 2.206 294 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 294 F C 2.657 178.259 175.800 -0.331 0.000 1.090 294 F CA 0.967 58.789 58.000 -0.297 0.000 1.323 294 F CB -1.350 37.367 39.000 -0.472 0.000 1.028 294 F HN -0.002 nan 8.300 nan 0.000 0.492 295 A N 0.272 122.947 122.820 -0.242 0.000 1.930 295 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 295 A C 2.301 179.802 177.584 -0.138 0.000 1.175 295 A CA 1.258 53.185 52.037 -0.183 0.000 0.627 295 A CB -0.566 18.340 19.000 -0.158 0.000 0.815 295 A HN 0.296 nan 8.150 nan 0.000 0.443 296 R N -0.765 119.597 120.500 -0.230 0.000 2.119 296 R HA -0.035 4.304 4.340 -0.001 0.000 0.222 296 R C 2.406 178.642 176.300 -0.106 0.000 1.088 296 R CA 1.218 57.139 56.100 -0.297 0.000 0.984 296 R CB -0.225 29.650 30.300 -0.709 0.000 0.884 296 R HN 0.652 nan 8.270 nan 0.000 0.447 297 Q N 0.149 119.901 119.800 -0.079 0.000 2.050 297 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 297 Q C 2.226 178.249 176.000 0.038 0.000 0.980 297 Q CA 1.676 57.481 55.803 0.005 0.000 0.840 297 Q CB -0.140 28.612 28.738 0.022 0.000 0.898 297 Q HN 0.355 nan 8.270 nan 0.000 0.424 298 A N 0.785 123.621 122.820 0.026 0.000 1.883 298 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 298 A C 2.039 179.663 177.584 0.067 0.000 1.186 298 A CA 1.297 53.363 52.037 0.048 0.000 0.624 298 A CB -0.724 18.301 19.000 0.042 0.000 0.822 298 A HN 0.348 nan 8.150 nan 0.000 0.444 299 L N -0.235 121.028 121.223 0.066 0.000 2.017 299 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 299 L C 2.374 179.322 176.870 0.130 0.000 1.073 299 L CA 1.670 56.573 54.840 0.105 0.000 0.745 299 L CB -0.513 41.622 42.059 0.127 0.000 0.894 299 L HN 0.428 nan 8.230 nan 0.000 0.432 300 L N -0.915 120.397 121.223 0.147 0.000 2.012 300 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 300 L C 2.671 179.609 176.870 0.112 0.000 1.073 300 L CA 1.374 56.302 54.840 0.147 0.000 0.748 300 L CB -0.967 41.188 42.059 0.160 0.000 0.891 300 L HN 0.374 nan 8.230 nan 0.000 0.431 301 A N 0.007 122.883 122.820 0.095 0.000 1.908 301 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 301 A C 2.239 179.881 177.584 0.097 0.000 1.181 301 A CA 1.647 53.735 52.037 0.084 0.000 0.627 301 A CB -0.753 18.288 19.000 0.067 0.000 0.818 301 A HN 0.379 nan 8.150 nan 0.000 0.445 302 L N -0.801 120.483 121.223 0.101 0.000 2.109 302 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 302 L C 2.433 179.397 176.870 0.158 0.000 1.086 302 L CA 0.752 55.660 54.840 0.113 0.000 0.760 302 L CB -0.334 41.785 42.059 0.100 0.000 0.910 302 L HN 0.242 nan 8.230 nan 0.000 0.437 303 V N -0.279 119.719 119.914 0.139 0.000 2.453 303 V HA -0.191 3.928 4.120 -0.001 0.000 0.247 303 V C 2.069 178.262 176.094 0.165 0.000 1.048 303 V CA 1.341 63.714 62.300 0.122 0.000 1.049 303 V CB -0.101 31.768 31.823 0.076 0.000 0.672 303 V HN 0.353 nan 8.190 nan 0.000 0.457 304 L N -0.665 120.662 121.223 0.174 0.000 2.477 304 L HA 0.197 4.536 4.340 -0.001 0.000 0.220 304 L C 0.182 177.226 176.870 0.290 0.000 1.106 304 L CA 0.266 55.223 54.840 0.196 0.000 0.851 304 L CB -0.051 42.080 42.059 0.120 0.000 0.994 304 L HN 0.318 nan 8.230 nan 0.000 0.462 305 N N -0.428 118.406 118.700 0.225 0.000 2.372 305 N HA 0.208 4.947 4.740 -0.001 0.000 0.285 305 N C 0.665 176.046 175.510 -0.214 0.000 1.008 305 N CA -0.326 52.757 53.050 0.056 0.000 0.880 305 N CB 1.660 40.161 38.487 0.023 0.000 1.239 305 N HN -0.097 nan 8.380 nan 0.000 0.484 306 R N 1.295 121.416 120.500 -0.631 0.000 2.083 306 R HA -0.055 4.284 4.340 -0.001 0.000 0.237 306 R C -0.524 175.510 176.300 -0.442 0.000 1.137 306 R CA 1.299 56.754 56.100 -1.076 0.000 0.951 306 R CB 0.134 29.961 30.300 -0.788 0.000 0.851 306 R HN 0.615 nan 8.270 nan 0.000 0.434 307 D N 0.389 120.649 120.400 -0.234 0.000 2.277 307 D HA 0.156 4.795 4.640 -0.001 0.000 0.250 307 D C 0.311 176.572 176.300 -0.065 0.000 1.032 307 D CA -0.402 53.525 54.000 -0.121 0.000 0.947 307 D CB 1.444 42.195 40.800 -0.081 0.000 1.159 307 D HN 0.072 nan 8.370 nan 0.000 0.460 308 L N 0.000 121.203 121.223 -0.034 0.000 2.949 308 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 308 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 308 L CB 0.000 42.062 42.059 0.006 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502