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 1d09_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 DLFTIQQTQG 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 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 2 N N 2.683 121.383 118.700 0.000 0.000 2.467 2 N HA 0.518 5.258 4.740 -0.000 0.000 0.262 2 N C -1.795 173.764 175.510 0.082 0.000 1.234 2 N CA -1.081 51.995 53.050 0.043 0.000 0.952 2 N CB 0.550 39.069 38.487 0.054 0.000 1.158 2 N HN 0.151 nan 8.380 nan 0.000 0.463 3 P HA -0.131 nan 4.420 nan 0.000 0.217 3 P C 0.764 178.108 177.300 0.072 0.000 1.148 3 P CA 1.193 64.330 63.100 0.062 0.000 0.828 3 P CB 0.136 31.864 31.700 0.046 0.000 0.783 4 L N -3.872 117.402 121.223 0.084 0.000 2.446 4 L HA 0.024 4.364 4.340 -0.000 0.000 0.219 4 L C 0.937 177.854 176.870 0.077 0.000 1.116 4 L CA -0.379 54.504 54.840 0.072 0.000 0.844 4 L CB -0.699 41.401 42.059 0.069 0.000 0.970 4 L HN -0.037 nan 8.230 nan 0.000 0.457 5 Y N 3.212 123.509 120.300 -0.006 0.000 2.916 5 Y HA -0.207 4.343 4.550 -0.000 0.000 0.344 5 Y C 1.042 176.919 175.900 -0.038 0.000 1.282 5 Y CA 0.006 58.097 58.100 -0.015 0.000 1.604 5 Y CB 0.013 38.468 38.460 -0.010 0.000 1.207 5 Y HN 0.232 nan 8.280 nan 0.000 0.561 6 Q N 1.463 120.876 119.800 -0.646 0.000 2.439 6 Q HA -0.281 4.059 4.340 -0.000 0.000 0.247 6 Q C -0.375 175.394 176.000 -0.385 0.000 0.899 6 Q CA 1.137 56.603 55.803 -0.561 0.000 1.201 6 Q CB -1.146 27.183 28.738 -0.682 0.000 1.608 6 Q HN 0.581 nan 8.270 nan 0.000 0.563 7 K N 1.296 121.543 120.400 -0.255 0.000 2.218 7 K HA 0.286 4.606 4.320 -0.000 0.000 0.276 7 K C 0.254 176.722 176.600 -0.221 0.000 1.022 7 K CA -0.330 55.831 56.287 -0.209 0.000 0.946 7 K CB 0.513 32.972 32.500 -0.067 0.000 1.000 7 K HN 0.112 nan 8.250 nan 0.000 0.468 8 H N 2.335 121.388 119.070 -0.027 0.000 2.610 8 H HA 0.179 4.735 4.556 -0.000 0.000 0.336 8 H C 0.162 175.495 175.328 0.008 0.000 1.087 8 H CA -0.165 55.872 56.048 -0.017 0.000 1.405 8 H CB 0.810 30.558 29.762 -0.023 0.000 1.460 8 H HN 0.220 nan 8.280 nan 0.000 0.538 9 I N 5.593 126.246 120.570 0.138 0.000 2.395 9 I HA -0.007 4.162 4.170 -0.000 0.000 0.282 9 I C 0.913 177.098 176.117 0.112 0.000 1.107 9 I CA -0.087 61.282 61.300 0.116 0.000 1.210 9 I CB -0.036 38.037 38.000 0.121 0.000 1.456 9 I HN 0.464 nan 8.210 nan 0.000 0.504 10 I N 1.497 122.125 120.570 0.096 0.000 2.947 10 I HA 0.113 4.283 4.170 -0.000 0.000 0.263 10 I C 0.998 177.158 176.117 0.072 0.000 1.130 10 I CA 0.776 62.117 61.300 0.067 0.000 1.448 10 I CB -0.051 37.967 38.000 0.030 0.000 1.222 10 I HN 0.377 nan 8.210 nan 0.000 0.453 11 S N 0.882 116.624 115.700 0.070 0.000 2.619 11 S HA 0.414 4.884 4.470 -0.000 0.000 0.280 11 S C 0.940 175.585 174.600 0.074 0.000 1.150 11 S CA -0.578 57.666 58.200 0.073 0.000 0.978 11 S CB 1.007 64.237 63.200 0.051 0.000 1.041 11 S HN 0.037 nan 8.310 nan 0.000 0.485 12 I N 4.080 124.702 120.570 0.086 0.000 2.229 12 I HA -0.226 3.944 4.170 -0.000 0.000 0.250 12 I C 2.495 178.648 176.117 0.060 0.000 1.096 12 I CA 1.452 62.800 61.300 0.079 0.000 1.358 12 I CB -1.157 36.894 38.000 0.084 0.000 1.047 12 I HN 0.775 nan 8.210 nan 0.000 0.422 13 N N 0.963 119.695 118.700 0.055 0.000 2.364 13 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 13 N C 0.814 176.341 175.510 0.029 0.000 1.022 13 N CA 1.112 54.186 53.050 0.039 0.000 0.883 13 N CB 0.076 38.586 38.487 0.039 0.000 0.965 13 N HN 0.405 nan 8.380 nan 0.000 0.438 14 D N 0.103 120.523 120.400 0.035 0.000 2.339 14 D HA 0.139 4.779 4.640 -0.000 0.000 0.217 14 D C 0.262 176.582 176.300 0.032 0.000 1.050 14 D CA 0.100 54.118 54.000 0.030 0.000 0.856 14 D CB 0.820 41.641 40.800 0.035 0.000 0.922 14 D HN 0.282 nan 8.370 nan 0.000 0.518 15 L N 0.813 122.059 121.223 0.038 0.000 2.334 15 L HA 0.287 4.627 4.340 -0.000 0.000 0.275 15 L C 0.779 177.661 176.870 0.020 0.000 1.036 15 L CA -0.580 54.282 54.840 0.038 0.000 0.807 15 L CB 1.816 43.909 42.059 0.057 0.000 1.231 15 L HN -0.117 nan 8.230 nan 0.000 0.438 16 S N 1.852 117.558 115.700 0.010 0.000 2.745 16 S HA 0.373 4.843 4.470 -0.000 0.000 0.292 16 S C 0.867 175.442 174.600 -0.042 0.000 1.133 16 S CA -0.700 57.487 58.200 -0.021 0.000 0.998 16 S CB 1.809 64.997 63.200 -0.020 0.000 1.087 16 S HN 0.706 nan 8.310 nan 0.000 0.551 17 R N 0.204 120.633 120.500 -0.118 0.000 2.091 17 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 17 R C 0.870 177.119 176.300 -0.085 0.000 1.136 17 R CA 2.127 58.091 56.100 -0.225 0.000 0.959 17 R CB -0.565 29.523 30.300 -0.353 0.000 0.856 17 R HN 0.756 nan 8.270 nan 0.000 0.437 18 D N 0.242 120.618 120.400 -0.040 0.000 2.269 18 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 18 D C 1.118 177.443 176.300 0.041 0.000 0.963 18 D CA 0.726 54.733 54.000 0.011 0.000 0.864 18 D CB -0.090 40.715 40.800 0.008 0.000 0.936 18 D HN 0.296 nan 8.370 nan 0.000 0.505 19 D N 0.839 121.262 120.400 0.037 0.000 2.084 19 D HA -0.055 4.584 4.640 -0.000 0.000 0.196 19 D C 2.463 178.812 176.300 0.082 0.000 0.985 19 D CA 0.418 54.450 54.000 0.054 0.000 0.826 19 D CB -0.157 40.671 40.800 0.047 0.000 0.978 19 D HN 0.224 nan 8.370 nan 0.000 0.456 20 L N 0.681 121.965 121.223 0.101 0.000 2.079 20 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 20 L C 2.036 179.015 176.870 0.182 0.000 1.081 20 L CA 1.044 55.979 54.840 0.158 0.000 0.752 20 L CB -0.566 41.635 42.059 0.237 0.000 0.896 20 L HN 0.027 nan 8.230 nan 0.000 0.433 21 N N -0.080 118.726 118.700 0.176 0.000 2.188 21 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 21 N C 1.768 177.354 175.510 0.127 0.000 1.018 21 N CA 0.657 53.812 53.050 0.174 0.000 0.858 21 N CB -0.040 38.541 38.487 0.157 0.000 0.989 21 N HN 0.129 nan 8.380 nan 0.000 0.426 22 L N 0.611 121.893 121.223 0.098 0.000 2.201 22 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 22 L C 1.674 178.592 176.870 0.080 0.000 1.105 22 L CA 1.181 56.069 54.840 0.080 0.000 0.775 22 L CB -0.144 41.955 42.059 0.066 0.000 0.913 22 L HN -0.021 nan 8.230 nan 0.000 0.440 23 V N -0.542 119.425 119.914 0.088 0.000 2.323 23 V HA -0.252 3.868 4.120 -0.000 0.000 0.244 23 V C 2.482 178.617 176.094 0.069 0.000 1.041 23 V CA 1.800 64.143 62.300 0.070 0.000 1.025 23 V CB -0.552 31.314 31.823 0.071 0.000 0.656 23 V HN 0.400 nan 8.190 nan 0.000 0.451 24 L N 0.319 121.619 121.223 0.130 0.000 2.046 24 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 24 L C 2.786 179.782 176.870 0.211 0.000 1.077 24 L CA 1.674 56.647 54.840 0.221 0.000 0.747 24 L CB -0.939 41.277 42.059 0.261 0.000 0.896 24 L HN 0.370 nan 8.230 nan 0.000 0.432 25 A N -0.074 122.834 122.820 0.147 0.000 1.877 25 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 25 A C 2.382 180.021 177.584 0.092 0.000 1.186 25 A CA 2.323 54.432 52.037 0.121 0.000 0.620 25 A CB -0.928 18.127 19.000 0.092 0.000 0.822 25 A HN 0.392 nan 8.150 nan 0.000 0.443 26 T N 0.504 115.096 114.554 0.064 0.000 2.708 26 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 26 T C 2.249 176.956 174.700 0.011 0.000 1.037 26 T CA 1.666 63.789 62.100 0.039 0.000 1.146 26 T CB -0.621 68.268 68.868 0.034 0.000 0.865 26 T HN 0.628 nan 8.240 nan 0.000 0.435 27 A N 1.919 124.708 122.820 -0.052 0.000 1.896 27 A HA -0.103 4.216 4.320 -0.000 0.000 0.220 27 A C 2.696 180.204 177.584 -0.127 0.000 1.206 27 A CA 2.435 54.334 52.037 -0.231 0.000 0.647 27 A CB -1.399 17.208 19.000 -0.655 0.000 0.828 27 A HN 0.556 nan 8.150 nan 0.000 0.455 28 A N -0.735 122.144 122.820 0.098 0.000 1.948 28 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 28 A C 2.132 179.764 177.584 0.080 0.000 1.177 28 A CA 2.047 54.219 52.037 0.224 0.000 0.636 28 A CB -0.463 18.689 19.000 0.254 0.000 0.815 28 A HN 0.611 nan 8.150 nan 0.000 0.449 29 K N -0.525 119.909 120.400 0.057 0.000 2.025 29 K HA 0.009 4.329 4.320 -0.000 0.000 0.207 29 K C 1.879 178.499 176.600 0.033 0.000 1.049 29 K CA 1.352 57.662 56.287 0.039 0.000 0.933 29 K CB -0.377 32.146 32.500 0.039 0.000 0.714 29 K HN 0.471 nan 8.250 nan 0.000 0.438 30 L N 1.199 122.449 121.223 0.045 0.000 2.083 30 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 30 L C 2.440 179.372 176.870 0.102 0.000 1.083 30 L CA 1.124 56.016 54.840 0.086 0.000 0.752 30 L CB -0.355 41.774 42.059 0.117 0.000 0.899 30 L HN 0.170 nan 8.230 nan 0.000 0.433 31 K N 0.208 120.601 120.400 -0.012 0.000 2.519 31 K HA -0.108 4.212 4.320 -0.000 0.000 0.196 31 K C 1.366 177.847 176.600 -0.198 0.000 1.041 31 K CA 1.002 57.077 56.287 -0.354 0.000 0.954 31 K CB 0.150 32.283 32.500 -0.611 0.000 0.774 31 K HN 0.338 nan 8.250 nan 0.000 0.480 32 A N -0.067 122.721 122.820 -0.053 0.000 2.295 32 A HA 0.112 4.432 4.320 -0.000 0.000 0.193 32 A C 0.163 177.754 177.584 0.011 0.000 1.512 32 A CA -0.300 51.723 52.037 -0.023 0.000 1.103 32 A CB 0.386 19.373 19.000 -0.021 0.000 1.331 32 A HN 0.253 nan 8.150 nan 0.000 0.501 33 N N 1.123 119.838 118.700 0.025 0.000 2.841 33 N HA 0.391 5.131 4.740 -0.000 0.000 0.257 33 N C -3.357 172.182 175.510 0.047 0.000 1.396 33 N CA -1.826 51.243 53.050 0.032 0.000 0.823 33 N CB 1.005 39.507 38.487 0.026 0.000 1.162 33 N HN -0.066 nan 8.380 nan 0.000 0.503 34 P HA 0.013 nan 4.420 nan 0.000 0.262 34 P C -0.822 176.508 177.300 0.051 0.000 1.182 34 P CA 0.323 63.466 63.100 0.072 0.000 0.761 34 P CB 0.477 32.221 31.700 0.073 0.000 0.795 35 Q N 5.323 125.152 119.800 0.049 0.000 2.626 35 Q HA 0.160 4.500 4.340 -0.000 0.000 0.239 35 Q C -1.554 174.464 176.000 0.029 0.000 1.101 35 Q CA -1.740 54.083 55.803 0.034 0.000 0.918 35 Q CB 0.938 29.695 28.738 0.032 0.000 1.151 35 Q HN 0.420 nan 8.270 nan 0.000 0.531 36 P HA -0.178 nan 4.420 nan 0.000 0.217 36 P C 0.124 177.429 177.300 0.009 0.000 1.148 36 P CA 1.328 64.441 63.100 0.021 0.000 0.828 36 P CB 0.600 32.311 31.700 0.019 0.000 0.783 37 E N -1.774 118.425 120.200 -0.002 0.000 2.734 37 E HA 0.122 4.472 4.350 -0.000 0.000 0.211 37 E C 1.279 177.864 176.600 -0.024 0.000 0.991 37 E CA -0.331 56.054 56.400 -0.025 0.000 1.065 37 E CB -0.414 29.259 29.700 -0.046 0.000 1.047 37 E HN -0.052 nan 8.360 nan 0.000 0.470 38 L N 0.227 121.449 121.223 -0.002 0.000 2.189 38 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 38 L C 0.859 177.734 176.870 0.008 0.000 1.097 38 L CA 1.835 56.680 54.840 0.008 0.000 0.764 38 L CB 0.155 42.226 42.059 0.021 0.000 0.900 38 L HN 0.256 nan 8.230 nan 0.000 0.436 39 L N -0.852 120.371 121.223 0.001 0.000 3.168 39 L HA 0.187 4.527 4.340 -0.000 0.000 0.277 39 L C 0.488 177.351 176.870 -0.012 0.000 1.245 39 L CA -0.354 54.491 54.840 0.008 0.000 1.035 39 L CB 0.038 42.108 42.059 0.019 0.000 1.399 39 L HN 0.024 nan 8.230 nan 0.000 0.580 40 K N 0.654 121.010 120.400 -0.073 0.000 2.524 40 K HA -0.053 4.267 4.320 -0.000 0.000 0.279 40 K C 0.209 176.730 176.600 -0.132 0.000 0.993 40 K CA 0.780 56.955 56.287 -0.187 0.000 1.030 40 K CB 0.088 32.366 32.500 -0.370 0.000 0.891 40 K HN 0.332 nan 8.250 nan 0.000 0.488 41 H N -0.116 118.972 119.070 0.030 0.000 3.636 41 H HA -0.151 4.405 4.556 -0.000 0.000 0.179 41 H C -0.426 174.918 175.328 0.026 0.000 0.968 41 H CA 0.688 56.753 56.048 0.027 0.000 1.220 41 H CB -0.531 29.247 29.762 0.026 0.000 1.023 41 H HN 0.485 nan 8.280 nan 0.000 0.366 42 K N 1.251 121.725 120.400 0.124 0.000 2.106 42 K HA 0.676 4.996 4.320 -0.000 0.000 0.246 42 K C 0.001 176.635 176.600 0.056 0.000 0.987 42 K CA -0.672 55.663 56.287 0.079 0.000 0.904 42 K CB 2.617 35.149 32.500 0.054 0.000 1.071 42 K HN -0.055 nan 8.250 nan 0.000 0.453 43 V N 2.651 122.590 119.914 0.041 0.000 2.488 43 V HA 0.317 4.437 4.120 -0.000 0.000 0.293 43 V C -0.652 175.449 176.094 0.013 0.000 1.027 43 V CA -0.791 61.526 62.300 0.029 0.000 0.862 43 V CB 1.394 33.243 31.823 0.045 0.000 1.008 43 V HN 0.563 nan 8.190 nan 0.000 0.428 44 I N 3.874 124.434 120.570 -0.018 0.000 2.359 44 I HA 0.687 4.857 4.170 -0.000 0.000 0.294 44 I C 0.695 176.777 176.117 -0.058 0.000 0.987 44 I CA -0.118 61.155 61.300 -0.045 0.000 1.225 44 I CB 1.854 39.811 38.000 -0.072 0.000 1.366 44 I HN 0.695 nan 8.210 nan 0.000 0.466 45 A N 4.355 127.134 122.820 -0.068 0.000 2.309 45 A HA 0.461 4.781 4.320 -0.000 0.000 0.290 45 A C 0.216 177.704 177.584 -0.160 0.000 1.206 45 A CA -0.278 51.702 52.037 -0.095 0.000 0.850 45 A CB 0.406 19.356 19.000 -0.083 0.000 1.118 45 A HN 0.621 nan 8.150 nan 0.000 0.523 46 S N 2.570 118.183 115.700 -0.144 0.000 2.835 46 S HA 0.314 4.784 4.470 -0.000 0.000 0.286 46 S C -0.466 174.035 174.600 -0.165 0.000 1.194 46 S CA -0.491 57.663 58.200 -0.076 0.000 1.031 46 S CB -0.875 62.343 63.200 0.031 0.000 1.216 46 S HN 0.680 nan 8.310 nan 0.000 0.502 47 C N 6.261 125.316 119.300 -0.409 0.000 2.203 47 C HA 0.504 4.964 4.460 -0.000 0.000 0.325 47 C C -0.448 174.152 174.990 -0.651 0.000 1.156 47 C CA -0.795 57.711 59.018 -0.852 0.000 1.597 47 C CB -1.842 25.436 27.740 -0.770 0.000 2.148 47 C HN 0.793 nan 8.230 nan 0.000 0.472 48 F N 2.762 122.442 119.950 -0.449 0.000 2.332 48 F HA 0.390 4.917 4.527 -0.000 0.000 0.368 48 F C 0.471 176.245 175.800 -0.045 0.000 1.110 48 F CA -0.862 57.063 58.000 -0.124 0.000 1.087 48 F CB 0.548 39.515 39.000 -0.055 0.000 1.235 48 F HN 0.533 nan 8.300 nan 0.000 0.470 49 F N 1.162 121.195 119.950 0.137 0.000 2.664 49 F HA 0.217 4.744 4.527 -0.000 0.000 0.301 49 F C 0.652 176.451 175.800 -0.002 0.000 1.126 49 F CA 0.009 58.055 58.000 0.077 0.000 1.373 49 F CB -0.009 38.887 39.000 -0.174 0.000 1.042 49 F HN 0.383 nan 8.300 nan 0.000 0.535 50 E N -0.080 120.251 120.200 0.218 0.000 2.412 50 E HA 0.630 4.980 4.350 -0.000 0.000 0.279 50 E C -0.998 175.712 176.600 0.184 0.000 0.984 50 E CA -1.058 55.434 56.400 0.152 0.000 0.788 50 E CB 1.767 31.537 29.700 0.116 0.000 1.277 50 E HN -0.043 nan 8.360 nan 0.000 0.455 51 A N 1.662 124.555 122.820 0.121 0.000 2.561 51 A HA 0.400 4.720 4.320 -0.000 0.000 0.234 51 A C -0.122 177.528 177.584 0.109 0.000 1.055 51 A CA 0.899 52.993 52.037 0.095 0.000 0.756 51 A CB 0.363 19.398 19.000 0.058 0.000 0.986 51 A HN 0.355 nan 8.150 nan 0.000 0.505 52 S N 0.603 116.328 115.700 0.041 0.000 2.542 52 S HA 0.566 5.036 4.470 -0.000 0.000 0.276 52 S C 0.393 174.953 174.600 -0.067 0.000 1.148 52 S CA 0.101 58.305 58.200 0.006 0.000 0.886 52 S CB 1.246 64.449 63.200 0.005 0.000 1.109 52 S HN 0.779 nan 8.310 nan 0.000 0.458 53 T N 3.693 118.231 114.554 -0.026 0.000 3.205 53 T HA 0.205 4.555 4.350 -0.000 0.000 0.238 53 T C 1.769 176.451 174.700 -0.030 0.000 0.974 53 T CA 0.166 62.245 62.100 -0.035 0.000 1.246 53 T CB -0.250 68.616 68.868 -0.004 0.000 1.007 53 T HN 0.516 nan 8.240 nan 0.000 0.414 54 R N 1.048 121.561 120.500 0.021 0.000 2.061 54 R HA -0.013 4.327 4.340 -0.000 0.000 0.230 54 R C 2.724 179.055 176.300 0.051 0.000 1.140 54 R CA 1.963 58.088 56.100 0.041 0.000 0.940 54 R CB -0.764 29.584 30.300 0.080 0.000 0.839 54 R HN 0.274 nan 8.270 nan 0.000 0.429 55 T N 0.388 115.014 114.554 0.119 0.000 2.652 55 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 55 T C 1.808 176.614 174.700 0.177 0.000 1.039 55 T CA 1.535 63.775 62.100 0.232 0.000 1.153 55 T CB -0.233 68.894 68.868 0.431 0.000 0.863 55 T HN 0.245 nan 8.240 nan 0.000 0.428 56 R N 0.510 120.879 120.500 -0.218 0.000 2.070 56 R HA 0.030 4.369 4.340 -0.000 0.000 0.233 56 R C 2.477 178.687 176.300 -0.149 0.000 1.137 56 R CA 1.170 56.941 56.100 -0.548 0.000 0.945 56 R CB -0.404 29.240 30.300 -1.093 0.000 0.845 56 R HN 0.360 nan 8.270 nan 0.000 0.430 57 L N 0.716 121.871 121.223 -0.112 0.000 2.201 57 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 57 L C 2.558 179.431 176.870 0.004 0.000 1.105 57 L CA 1.346 56.161 54.840 -0.043 0.000 0.775 57 L CB -0.525 41.507 42.059 -0.044 0.000 0.913 57 L HN 0.367 nan 8.230 nan 0.000 0.440 58 S N -0.308 115.396 115.700 0.007 0.000 2.371 58 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 58 S C 1.916 176.518 174.600 0.004 0.000 1.029 58 S CA 0.575 58.755 58.200 -0.033 0.000 0.978 58 S CB -0.637 62.511 63.200 -0.086 0.000 0.833 58 S HN 0.204 nan 8.310 nan 0.000 0.466 59 F N 2.622 122.572 119.950 0.001 0.000 2.102 59 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 59 F C 2.669 178.457 175.800 -0.020 0.000 1.105 59 F CA 1.397 59.409 58.000 0.019 0.000 1.239 59 F CB -0.583 38.479 39.000 0.104 0.000 0.991 59 F HN 0.282 nan 8.300 nan 0.000 0.474 60 E N -1.095 119.215 120.200 0.184 0.000 2.150 60 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 60 E C 2.046 178.677 176.600 0.051 0.000 0.985 60 E CA 1.661 58.097 56.400 0.061 0.000 0.814 60 E CB -0.341 29.390 29.700 0.051 0.000 0.752 60 E HN 0.358 nan 8.360 nan 0.000 0.466 61 T N 0.629 115.228 114.554 0.075 0.000 2.777 61 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 61 T C 2.176 176.895 174.700 0.031 0.000 1.040 61 T CA 1.169 63.310 62.100 0.070 0.000 1.141 61 T CB -0.143 68.730 68.868 0.008 0.000 0.868 61 T HN 0.037 nan 8.240 nan 0.000 0.444 62 S N 1.464 117.161 115.700 -0.005 0.000 2.359 62 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 62 S C 2.140 176.744 174.600 0.006 0.000 1.035 62 S CA 1.299 59.486 58.200 -0.021 0.000 1.018 62 S CB -0.441 62.745 63.200 -0.024 0.000 0.876 62 S HN 0.409 nan 8.310 nan 0.000 0.448 63 M N 0.474 120.070 119.600 -0.006 0.000 2.082 63 M HA -0.170 4.310 4.480 -0.000 0.000 0.258 63 M C 2.197 178.426 176.300 -0.118 0.000 1.069 63 M CA 1.501 56.751 55.300 -0.083 0.000 1.102 63 M CB -0.602 31.887 32.600 -0.184 0.000 1.336 63 M HN 0.332 nan 8.290 nan 0.000 0.404 64 H N -0.087 118.997 119.070 0.023 0.000 2.326 64 H HA 0.019 4.575 4.556 -0.000 0.000 0.301 64 H C 2.215 177.545 175.328 0.003 0.000 1.081 64 H CA 1.207 57.261 56.048 0.010 0.000 1.334 64 H CB -0.300 29.464 29.762 0.004 0.000 1.385 64 H HN 0.207 nan 8.280 nan 0.000 0.504 65 R N 0.759 121.323 120.500 0.106 0.000 2.211 65 R HA -0.075 4.265 4.340 -0.000 0.000 0.240 65 R C 1.906 178.233 176.300 0.045 0.000 1.144 65 R CA 0.530 56.662 56.100 0.054 0.000 0.992 65 R CB -0.602 29.703 30.300 0.009 0.000 0.869 65 R HN 0.349 nan 8.270 nan 0.000 0.462 66 L N -0.676 120.569 121.223 0.037 0.000 2.700 66 L HA 0.215 4.555 4.340 -0.000 0.000 0.234 66 L C 0.884 177.767 176.870 0.022 0.000 1.156 66 L CA 0.334 55.191 54.840 0.028 0.000 0.946 66 L CB 0.300 42.373 42.059 0.024 0.000 1.216 66 L HN 0.342 nan 8.230 nan 0.000 0.493 67 G N 0.346 109.169 108.800 0.039 0.000 2.159 67 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 67 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 67 G C 0.408 175.327 174.900 0.030 0.000 0.977 67 G CA 0.156 45.275 45.100 0.032 0.000 0.652 67 G HN 0.487 nan 8.290 nan 0.000 0.531 68 A N -0.429 122.398 122.820 0.012 0.000 2.287 68 A HA 0.855 5.175 4.320 -0.000 0.000 0.273 68 A C 0.698 178.274 177.584 -0.013 0.000 1.091 68 A CA 0.804 52.836 52.037 -0.009 0.000 0.817 68 A CB 0.959 19.931 19.000 -0.047 0.000 1.069 68 A HN 0.948 nan 8.150 nan 0.000 0.492 69 S N -1.488 114.214 115.700 0.004 0.000 2.664 69 S HA 0.693 5.163 4.470 -0.000 0.000 0.304 69 S C -0.730 173.851 174.600 -0.032 0.000 1.099 69 S CA -0.437 57.789 58.200 0.043 0.000 1.003 69 S CB 1.466 64.709 63.200 0.072 0.000 1.092 69 S HN 0.672 nan 8.310 nan 0.000 0.525 70 V N 1.717 121.626 119.914 -0.008 0.000 2.789 70 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 70 V C -0.751 175.352 176.094 0.015 0.000 1.073 70 V CA -0.665 61.612 62.300 -0.038 0.000 0.921 70 V CB 1.817 33.595 31.823 -0.074 0.000 1.009 70 V HN 0.621 nan 8.190 nan 0.000 0.426 71 V N 2.606 122.521 119.914 0.001 0.000 2.888 71 V HA 1.074 5.194 4.120 -0.000 0.000 0.309 71 V C -0.121 175.968 176.094 -0.008 0.000 1.114 71 V CA 0.782 63.092 62.300 0.017 0.000 0.940 71 V CB 1.709 33.550 31.823 0.031 0.000 1.021 71 V HN 1.482 nan 8.190 nan 0.000 0.426 72 G N 4.271 113.072 108.800 0.001 0.000 2.336 72 G HA2 0.529 4.489 3.960 -0.000 0.000 0.286 72 G HA3 0.529 4.489 3.960 -0.000 0.000 0.286 72 G C -1.603 173.303 174.900 0.009 0.000 1.269 72 G CA 0.005 45.058 45.100 -0.078 0.000 0.873 72 G HN 1.866 nan 8.290 nan 0.000 0.494 73 F N -0.707 119.223 119.950 -0.034 0.000 2.581 73 F HA 0.726 5.253 4.527 -0.000 0.000 0.311 73 F C 0.652 176.424 175.800 -0.047 0.000 1.113 73 F CA -0.555 57.410 58.000 -0.059 0.000 0.935 73 F CB 1.829 40.765 39.000 -0.106 0.000 1.232 73 F HN 0.604 nan 8.300 nan 0.000 0.445 74 S N -0.648 115.175 115.700 0.206 0.000 2.556 74 S HA 0.240 4.709 4.470 -0.000 0.000 0.216 74 S C -0.451 174.245 174.600 0.159 0.000 0.970 74 S CA 0.143 58.424 58.200 0.135 0.000 0.912 74 S CB -0.302 62.919 63.200 0.034 0.000 0.790 74 S HN 0.730 nan 8.310 nan 0.000 0.504 75 D N 0.827 121.333 120.400 0.176 0.000 2.990 75 D HA 0.333 4.973 4.640 -0.000 0.000 0.227 75 D C 0.574 176.821 176.300 -0.088 0.000 1.249 75 D CA -0.237 53.801 54.000 0.063 0.000 0.891 75 D CB 2.087 42.900 40.800 0.021 0.000 1.647 75 D HN 0.027 nan 8.370 nan 0.000 0.530 76 S N 1.804 117.437 115.700 -0.112 0.000 2.522 76 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 76 S C 1.887 176.379 174.600 -0.181 0.000 0.986 76 S CA 0.649 58.696 58.200 -0.255 0.000 0.929 76 S CB 0.012 63.270 63.200 0.097 0.000 0.769 76 S HN 0.467 nan 8.310 nan 0.000 0.529 77 A N 2.977 125.736 122.820 -0.101 0.000 1.940 77 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 77 A C 1.816 179.346 177.584 -0.091 0.000 1.176 77 A CA 1.360 53.354 52.037 -0.071 0.000 0.631 77 A CB -0.507 18.470 19.000 -0.040 0.000 0.814 77 A HN 0.599 nan 8.150 nan 0.000 0.446 78 N N 0.349 118.974 118.700 -0.124 0.000 2.320 78 N HA 0.053 4.793 4.740 -0.000 0.000 0.237 78 N C 0.087 175.510 175.510 -0.145 0.000 1.129 78 N CA 0.728 53.715 53.050 -0.105 0.000 0.854 78 N CB 0.352 38.801 38.487 -0.064 0.000 1.083 78 N HN 0.675 nan 8.380 nan 0.000 0.504 79 T N -3.565 110.857 114.554 -0.220 0.000 2.897 79 T HA 0.303 4.653 4.350 -0.000 0.000 0.278 79 T C 1.351 175.981 174.700 -0.116 0.000 0.981 79 T CA -0.475 61.482 62.100 -0.238 0.000 0.973 79 T CB 1.692 70.288 68.868 -0.453 0.000 1.092 79 T HN -0.204 nan 8.240 nan 0.000 0.543 80 S N -0.166 115.492 115.700 -0.070 0.000 2.453 80 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 80 S C 1.709 176.294 174.600 -0.024 0.000 1.005 80 S CA 0.307 58.489 58.200 -0.031 0.000 0.949 80 S CB -0.634 62.563 63.200 -0.004 0.000 0.774 80 S HN 0.632 nan 8.310 nan 0.000 0.510 81 L N 0.828 122.038 121.223 -0.023 0.000 2.313 81 L HA 0.135 4.475 4.340 -0.000 0.000 0.214 81 L C 2.012 178.878 176.870 -0.006 0.000 1.119 81 L CA 0.935 55.779 54.840 0.007 0.000 0.809 81 L CB -0.582 41.522 42.059 0.075 0.000 0.933 81 L HN 0.360 nan 8.230 nan 0.000 0.449 82 G N -0.132 108.645 108.800 -0.038 0.000 2.395 82 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.214 82 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.214 82 G C 1.455 176.337 174.900 -0.030 0.000 1.177 82 G CA 0.283 45.360 45.100 -0.039 0.000 0.794 82 G HN 0.210 nan 8.290 nan 0.000 0.532 83 K N -0.037 120.343 120.400 -0.034 0.000 2.380 83 K HA 0.201 4.520 4.320 -0.000 0.000 0.198 83 K C 1.518 178.107 176.600 -0.019 0.000 1.070 83 K CA 0.134 56.406 56.287 -0.025 0.000 1.040 83 K CB 0.821 33.305 32.500 -0.027 0.000 0.903 83 K HN 0.226 nan 8.250 nan 0.000 0.549 84 K N -0.010 120.379 120.400 -0.018 0.000 2.358 84 K HA 0.129 4.449 4.320 -0.000 0.000 0.200 84 K C 0.562 177.153 176.600 -0.014 0.000 1.030 84 K CA 0.478 56.757 56.287 -0.014 0.000 1.097 84 K CB 1.034 33.527 32.500 -0.011 0.000 0.862 84 K HN 0.214 nan 8.250 nan 0.000 0.534 85 G N 2.501 111.292 108.800 -0.015 0.000 2.132 85 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.234 85 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.234 85 G C -0.234 174.653 174.900 -0.022 0.000 0.989 85 G CA 0.055 45.145 45.100 -0.018 0.000 0.676 85 G HN 0.403 nan 8.290 nan 0.000 0.522 86 E N 1.483 121.672 120.200 -0.019 0.000 2.392 86 E HA 0.452 4.802 4.350 -0.000 0.000 0.264 86 E C 1.486 178.063 176.600 -0.039 0.000 1.024 86 E CA 0.276 56.660 56.400 -0.025 0.000 0.903 86 E CB 0.424 30.117 29.700 -0.011 0.000 0.963 86 E HN 0.453 nan 8.360 nan 0.000 0.432 87 T N 1.416 115.929 114.554 -0.069 0.000 2.766 87 T HA -0.002 4.348 4.350 -0.000 0.000 0.295 87 T C 1.060 175.693 174.700 -0.110 0.000 1.024 87 T CA -0.622 61.416 62.100 -0.104 0.000 1.018 87 T CB 0.716 69.490 68.868 -0.157 0.000 1.002 87 T HN 0.514 nan 8.240 nan 0.000 0.532 88 L N 1.238 122.373 121.223 -0.147 0.000 2.179 88 L HA 0.243 4.583 4.340 -0.000 0.000 0.208 88 L C 2.692 179.436 176.870 -0.210 0.000 1.096 88 L CA 1.907 56.655 54.840 -0.152 0.000 0.779 88 L CB -1.414 40.505 42.059 -0.234 0.000 0.922 88 L HN 0.925 nan 8.230 nan 0.000 0.443 89 A N -0.242 122.357 122.820 -0.369 0.000 1.851 89 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 89 A C 1.983 179.275 177.584 -0.487 0.000 1.195 89 A CA 2.104 53.702 52.037 -0.733 0.000 0.622 89 A CB -1.016 17.201 19.000 -1.304 0.000 0.831 89 A HN 0.512 nan 8.150 nan 0.000 0.444 90 D N -0.616 119.594 120.400 -0.317 0.000 2.182 90 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 90 D C 2.026 178.283 176.300 -0.071 0.000 0.986 90 D CA 1.738 55.645 54.000 -0.155 0.000 0.847 90 D CB -0.742 39.995 40.800 -0.105 0.000 0.942 90 D HN 0.455 nan 8.370 nan 0.000 0.467 91 T N 1.300 115.832 114.554 -0.037 0.000 2.674 91 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 91 T C 1.954 176.682 174.700 0.046 0.000 1.039 91 T CA 0.521 62.653 62.100 0.054 0.000 1.150 91 T CB -0.066 68.903 68.868 0.168 0.000 0.864 91 T HN 0.090 nan 8.240 nan 0.000 0.427 92 I N 1.590 122.182 120.570 0.037 0.000 2.361 92 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 92 I C 2.576 178.704 176.117 0.018 0.000 1.133 92 I CA 1.052 62.380 61.300 0.047 0.000 1.413 92 I CB -1.368 36.674 38.000 0.071 0.000 1.073 92 I HN 0.184 nan 8.210 nan 0.000 0.424 93 S N 0.808 116.517 115.700 0.015 0.000 2.368 93 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 93 S C 2.124 176.682 174.600 -0.070 0.000 1.030 93 S CA 1.663 59.877 58.200 0.023 0.000 0.999 93 S CB -0.257 62.970 63.200 0.045 0.000 0.844 93 S HN 0.504 nan 8.310 nan 0.000 0.459 94 V N -0.364 119.473 119.914 -0.130 0.000 2.535 94 V HA 0.125 4.245 4.120 -0.000 0.000 0.246 94 V C 1.840 177.558 176.094 -0.626 0.000 1.045 94 V CA 0.941 63.076 62.300 -0.276 0.000 1.058 94 V CB -0.773 30.953 31.823 -0.163 0.000 0.689 94 V HN 0.422 nan 8.190 nan 0.000 0.461 95 I N 2.615 122.925 120.570 -0.432 0.000 2.226 95 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 95 I C 2.774 178.690 176.117 -0.336 0.000 1.100 95 I CA 1.993 63.035 61.300 -0.430 0.000 1.374 95 I CB -0.442 37.511 38.000 -0.077 0.000 1.057 95 I HN 0.570 nan 8.210 nan 0.000 0.413 96 S N -0.275 115.310 115.700 -0.191 0.000 2.595 96 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 96 S C 1.663 176.199 174.600 -0.106 0.000 0.974 96 S CA 1.140 59.280 58.200 -0.100 0.000 0.942 96 S CB -0.991 62.186 63.200 -0.038 0.000 0.766 96 S HN 0.599 nan 8.310 nan 0.000 0.536 97 T N -2.888 111.532 114.554 -0.223 0.000 3.107 97 T HA 0.263 4.613 4.350 -0.000 0.000 0.249 97 T C 0.849 175.603 174.700 0.092 0.000 1.096 97 T CA -0.235 61.813 62.100 -0.087 0.000 1.012 97 T CB -0.362 68.460 68.868 -0.077 0.000 0.977 97 T HN 0.393 nan 8.240 nan 0.000 0.527 98 Y N 1.304 121.617 120.300 0.022 0.000 2.535 98 Y HA 0.492 5.042 4.550 -0.000 0.000 0.264 98 Y C 1.137 177.044 175.900 0.012 0.000 1.087 98 Y CA -1.205 56.905 58.100 0.018 0.000 1.285 98 Y CB 0.297 38.769 38.460 0.020 0.000 1.200 98 Y HN 0.322 nan 8.280 nan 0.000 0.514 99 V N -3.522 116.479 119.914 0.144 0.000 3.156 99 V HA 0.539 4.659 4.120 -0.000 0.000 0.310 99 V C 0.211 176.331 176.094 0.042 0.000 1.234 99 V CA -0.778 61.575 62.300 0.087 0.000 1.065 99 V CB 2.235 34.099 31.823 0.070 0.000 1.088 99 V HN -0.134 nan 8.190 nan 0.000 0.451 100 D N 0.754 121.170 120.400 0.027 0.000 2.277 100 D HA 0.468 5.108 4.640 -0.000 0.000 0.209 100 D C 0.672 176.963 176.300 -0.014 0.000 0.970 100 D CA 1.655 55.661 54.000 0.009 0.000 0.874 100 D CB 0.996 41.808 40.800 0.019 0.000 0.982 100 D HN 0.990 nan 8.370 nan 0.000 0.504 101 A N 0.001 122.807 122.820 -0.023 0.000 2.593 101 A HA 0.722 5.042 4.320 -0.000 0.000 0.290 101 A C -1.527 176.022 177.584 -0.058 0.000 1.126 101 A CA -0.577 51.436 52.037 -0.041 0.000 0.695 101 A CB 1.533 20.504 19.000 -0.047 0.000 1.290 101 A HN 0.011 nan 8.150 nan 0.000 0.414 102 I N 0.774 121.300 120.570 -0.073 0.000 2.512 102 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 102 I C -1.097 174.917 176.117 -0.173 0.000 1.069 102 I CA -0.729 60.506 61.300 -0.107 0.000 1.056 102 I CB 2.151 40.115 38.000 -0.060 0.000 1.229 102 I HN 0.318 nan 8.210 nan 0.000 0.429 103 V N 7.092 126.834 119.914 -0.286 0.000 2.370 103 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 103 V C -0.012 175.824 176.094 -0.430 0.000 1.029 103 V CA -0.275 61.761 62.300 -0.440 0.000 0.870 103 V CB 1.489 32.863 31.823 -0.749 0.000 0.984 103 V HN 0.667 nan 8.190 nan 0.000 0.451 104 M N 6.033 125.412 119.600 -0.368 0.000 2.395 104 M HA 0.624 5.104 4.480 -0.000 0.000 0.307 104 M C -0.870 175.208 176.300 -0.369 0.000 1.091 104 M CA -0.734 54.359 55.300 -0.345 0.000 0.919 104 M CB 2.236 34.797 32.600 -0.065 0.000 1.662 104 M HN 0.713 nan 8.290 nan 0.000 0.440 105 R N 3.362 123.599 120.500 -0.439 0.000 2.621 105 R HA 0.525 4.865 4.340 -0.000 0.000 0.292 105 R C -1.910 174.460 176.300 0.117 0.000 0.969 105 R CA -0.447 55.519 56.100 -0.224 0.000 0.887 105 R CB 1.505 31.593 30.300 -0.355 0.000 1.180 105 R HN 0.867 nan 8.270 nan 0.000 0.450 106 H N 3.648 122.743 119.070 0.043 0.000 2.985 106 H HA 0.342 4.898 4.556 -0.000 0.000 0.360 106 H C -2.400 172.947 175.328 0.031 0.000 1.221 106 H CA -2.018 54.074 56.048 0.072 0.000 1.121 106 H CB 2.987 32.706 29.762 -0.072 0.000 1.854 106 H HN 0.412 nan 8.280 nan 0.000 0.551 107 P HA 0.051 nan 4.420 nan 0.000 0.236 107 P C -0.337 177.077 177.300 0.189 0.000 1.177 107 P CA 0.756 63.917 63.100 0.103 0.000 0.773 107 P CB 0.557 32.252 31.700 -0.008 0.000 0.878 108 Q N 0.242 120.255 119.800 0.354 0.000 2.337 108 Q HA 0.268 4.608 4.340 -0.000 0.000 0.266 108 Q C -0.431 175.593 176.000 0.041 0.000 1.023 108 Q CA -0.783 55.096 55.803 0.128 0.000 0.829 108 Q CB 1.623 30.396 28.738 0.059 0.000 1.306 108 Q HN 0.031 nan 8.270 nan 0.000 0.449 109 E N 0.323 120.542 120.200 0.031 0.000 2.465 109 E HA 0.200 4.550 4.350 -0.000 0.000 0.260 109 E C 0.933 177.507 176.600 -0.044 0.000 0.980 109 E CA 1.525 57.932 56.400 0.011 0.000 0.927 109 E CB 0.144 29.857 29.700 0.023 0.000 0.934 109 E HN 0.905 nan 8.360 nan 0.000 0.459 110 G N 2.208 110.976 108.800 -0.053 0.000 2.175 110 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.244 110 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.244 110 G C 1.176 175.994 174.900 -0.138 0.000 0.982 110 G CA 0.550 45.600 45.100 -0.082 0.000 0.641 110 G HN 0.694 nan 8.290 nan 0.000 0.527 111 A N 0.361 123.055 122.820 -0.211 0.000 1.948 111 A HA 0.287 4.607 4.320 -0.000 0.000 0.220 111 A C 2.805 180.262 177.584 -0.211 0.000 1.177 111 A CA 2.958 54.772 52.037 -0.372 0.000 0.636 111 A CB -0.801 17.789 19.000 -0.682 0.000 0.815 111 A HN 1.847 nan 8.150 nan 0.000 0.449 112 A N -0.418 122.331 122.820 -0.118 0.000 1.872 112 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 112 A C 2.162 179.688 177.584 -0.095 0.000 1.187 112 A CA 1.884 53.875 52.037 -0.078 0.000 0.614 112 A CB -0.449 18.528 19.000 -0.038 0.000 0.826 112 A HN 0.470 nan 8.150 nan 0.000 0.442 113 R N -0.327 120.119 120.500 -0.090 0.000 2.096 113 R HA -0.141 4.199 4.340 -0.000 0.000 0.240 113 R C 1.940 178.173 176.300 -0.112 0.000 1.139 113 R CA 1.925 57.962 56.100 -0.105 0.000 0.952 113 R CB -0.914 29.338 30.300 -0.080 0.000 0.854 113 R HN 0.440 nan 8.270 nan 0.000 0.436 114 L N 0.073 121.247 121.223 -0.081 0.000 2.042 114 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 114 L C 2.187 179.082 176.870 0.042 0.000 1.076 114 L CA 2.110 56.942 54.840 -0.014 0.000 0.749 114 L CB -0.687 41.351 42.059 -0.035 0.000 0.893 114 L HN 0.330 nan 8.230 nan 0.000 0.432 115 A N -0.963 121.841 122.820 -0.027 0.000 1.948 115 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 115 A C 2.413 179.965 177.584 -0.053 0.000 1.177 115 A CA 2.537 54.575 52.037 0.001 0.000 0.636 115 A CB -1.464 17.515 19.000 -0.036 0.000 0.815 115 A HN 0.645 nan 8.150 nan 0.000 0.449 116 T N -1.525 112.903 114.554 -0.210 0.000 2.833 116 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 116 T C 1.432 175.968 174.700 -0.274 0.000 1.054 116 T CA 1.520 63.381 62.100 -0.398 0.000 1.135 116 T CB -0.520 67.874 68.868 -0.789 0.000 0.869 116 T HN 0.688 nan 8.240 nan 0.000 0.466 117 E N 0.043 120.082 120.200 -0.269 0.000 2.347 117 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 117 E C 0.927 177.096 176.600 -0.718 0.000 1.008 117 E CA 0.680 56.812 56.400 -0.446 0.000 0.852 117 E CB -0.162 29.243 29.700 -0.491 0.000 0.783 117 E HN 0.604 nan 8.360 nan 0.000 0.505 118 F N 0.150 120.051 119.950 -0.082 0.000 2.678 118 F HA 0.098 4.625 4.527 -0.000 0.000 0.305 118 F C 1.723 177.493 175.800 -0.050 0.000 1.090 118 F CA 0.068 58.032 58.000 -0.061 0.000 1.272 118 F CB 0.730 39.693 39.000 -0.061 0.000 1.060 118 F HN -0.091 nan 8.300 nan 0.000 0.576 119 S N -1.504 114.210 115.700 0.023 0.000 2.554 119 S HA 0.503 4.973 4.470 -0.000 0.000 0.226 119 S C 1.509 176.124 174.600 0.025 0.000 0.980 119 S CA 0.083 58.304 58.200 0.034 0.000 0.939 119 S CB -0.344 62.883 63.200 0.045 0.000 0.832 119 S HN 0.465 nan 8.310 nan 0.000 0.486 120 G N 3.721 112.523 108.800 0.004 0.000 2.622 120 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.307 120 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.307 120 G C 0.442 175.355 174.900 0.020 0.000 1.226 120 G CA 0.689 45.791 45.100 0.003 0.000 0.997 120 G HN 0.620 nan 8.290 nan 0.000 0.551 121 N N 0.184 118.882 118.700 -0.003 0.000 2.521 121 N HA 0.280 5.020 4.740 -0.000 0.000 0.188 121 N C 0.459 175.941 175.510 -0.046 0.000 1.146 121 N CA 0.676 53.706 53.050 -0.034 0.000 0.893 121 N CB 0.404 38.868 38.487 -0.037 0.000 0.975 121 N HN 0.439 nan 8.380 nan 0.000 0.451 122 V N 3.281 123.197 119.914 0.002 0.000 2.427 122 V HA 0.178 4.298 4.120 -0.000 0.000 0.268 122 V C -1.925 174.195 176.094 0.044 0.000 1.046 122 V CA -1.765 60.535 62.300 0.000 0.000 0.970 122 V CB 0.514 32.343 31.823 0.010 0.000 1.001 122 V HN 0.090 nan 8.190 nan 0.000 0.476 123 P HA 0.156 nan 4.420 nan 0.000 0.271 123 P C -0.567 176.800 177.300 0.112 0.000 1.216 123 P CA 0.075 63.110 63.100 -0.109 0.000 0.771 123 P CB 1.055 32.636 31.700 -0.200 0.000 0.864 124 V N 4.627 124.767 119.914 0.376 0.000 2.483 124 V HA 0.305 4.424 4.120 -0.000 0.000 0.295 124 V C 0.282 176.436 176.094 0.100 0.000 1.035 124 V CA -0.559 61.836 62.300 0.157 0.000 0.896 124 V CB 1.396 33.269 31.823 0.083 0.000 0.986 124 V HN 0.341 nan 8.190 nan 0.000 0.447 125 L N 4.121 125.348 121.223 0.007 0.000 2.325 125 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 125 L C 0.107 176.982 176.870 0.007 0.000 1.004 125 L CA -0.218 54.638 54.840 0.027 0.000 0.823 125 L CB 1.561 43.621 42.059 0.003 0.000 1.236 125 L HN 0.557 nan 8.230 nan 0.000 0.415 126 N N 2.560 121.305 118.700 0.074 0.000 2.402 126 N HA 0.214 4.954 4.740 -0.000 0.000 0.259 126 N C 0.514 176.105 175.510 0.135 0.000 1.167 126 N CA 0.090 53.180 53.050 0.067 0.000 0.949 126 N CB 1.351 39.884 38.487 0.077 0.000 1.212 126 N HN 0.689 nan 8.380 nan 0.000 0.493 127 A N 2.419 125.269 122.820 0.050 0.000 2.302 127 A HA 0.482 4.802 4.320 -0.000 0.000 0.219 127 A C 0.773 178.353 177.584 -0.007 0.000 1.243 127 A CA 0.291 52.426 52.037 0.163 0.000 0.856 127 A CB -0.809 18.207 19.000 0.026 0.000 0.893 127 A HN 0.860 nan 8.150 nan 0.000 0.491 128 G N 0.626 109.403 108.800 -0.039 0.000 3.101 128 G HA2 0.319 4.279 3.960 -0.000 0.000 0.672 128 G HA3 0.319 4.279 3.960 -0.000 0.000 0.672 128 G C -1.508 173.380 174.900 -0.020 0.000 1.331 128 G CA -0.298 44.725 45.100 -0.127 0.000 0.925 128 G HN 0.612 nan 8.290 nan 0.000 0.596 129 D N 1.705 122.117 120.400 0.021 0.000 2.473 129 D HA 0.610 5.250 4.640 -0.000 0.000 0.253 129 D C 1.133 177.475 176.300 0.071 0.000 1.233 129 D CA 0.552 54.585 54.000 0.054 0.000 0.908 129 D CB 0.839 41.653 40.800 0.023 0.000 1.170 129 D HN 1.912 nan 8.370 nan 0.000 0.558 130 G N 3.003 111.856 108.800 0.088 0.000 2.594 130 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.297 130 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.297 130 G C 0.704 175.673 174.900 0.115 0.000 1.273 130 G CA 0.809 45.968 45.100 0.099 0.000 0.974 130 G HN 1.219 nan 8.290 nan 0.000 0.552 131 S N 0.501 116.301 115.700 0.167 0.000 2.622 131 S HA 0.273 4.743 4.470 -0.000 0.000 0.236 131 S C 1.084 175.853 174.600 0.283 0.000 0.956 131 S CA 0.895 59.232 58.200 0.229 0.000 0.971 131 S CB 0.393 63.810 63.200 0.362 0.000 0.782 131 S HN 0.838 nan 8.310 nan 0.000 0.468 132 N N 1.585 120.411 118.700 0.210 0.000 2.349 132 N HA 0.124 4.864 4.740 -0.000 0.000 0.216 132 N C 0.369 176.025 175.510 0.243 0.000 1.025 132 N CA 0.770 53.959 53.050 0.232 0.000 1.074 132 N CB 0.142 38.700 38.487 0.117 0.000 1.323 132 N HN 0.263 nan 8.380 nan 0.000 0.560 133 Q N -1.142 118.758 119.800 0.166 0.000 2.418 133 Q HA 0.252 4.592 4.340 -0.000 0.000 0.276 133 Q C -1.085 175.043 176.000 0.214 0.000 1.081 133 Q CA -0.457 55.454 55.803 0.181 0.000 0.864 133 Q CB 1.709 30.534 28.738 0.146 0.000 1.384 133 Q HN 0.580 nan 8.270 nan 0.000 0.467 134 H N 0.205 119.338 119.070 0.106 0.000 3.068 134 H HA 0.223 4.779 4.556 -0.000 0.000 0.231 134 H C -2.393 173.005 175.328 0.117 0.000 1.339 134 H CA -1.643 54.476 56.048 0.118 0.000 1.433 134 H CB 0.346 30.177 29.762 0.115 0.000 2.168 134 H HN 0.243 nan 8.280 nan 0.000 0.623 135 P HA -0.145 nan 4.420 nan 0.000 0.216 135 P C 1.676 179.044 177.300 0.113 0.000 1.150 135 P CA 2.164 65.353 63.100 0.148 0.000 0.837 135 P CB 0.133 31.919 31.700 0.143 0.000 0.786 136 T N -3.036 111.610 114.554 0.153 0.000 2.833 136 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 136 T C 2.028 176.693 174.700 -0.058 0.000 1.054 136 T CA 1.302 63.440 62.100 0.063 0.000 1.135 136 T CB -0.917 68.003 68.868 0.087 0.000 0.869 136 T HN 0.022 nan 8.240 nan 0.000 0.466 137 Q N 1.477 121.143 119.800 -0.223 0.000 2.046 137 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 137 Q C 2.377 178.333 176.000 -0.073 0.000 0.975 137 Q CA 2.309 57.924 55.803 -0.313 0.000 0.836 137 Q CB -1.135 27.126 28.738 -0.795 0.000 0.896 137 Q HN 0.568 nan 8.270 nan 0.000 0.428 138 T N 0.872 115.404 114.554 -0.038 0.000 2.803 138 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 138 T C 1.617 176.360 174.700 0.072 0.000 1.052 138 T CA 1.240 63.360 62.100 0.034 0.000 1.136 138 T CB -0.175 68.719 68.868 0.044 0.000 0.864 138 T HN 0.212 nan 8.240 nan 0.000 0.467 139 L N 0.586 121.848 121.223 0.065 0.000 2.109 139 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 139 L C 2.291 179.229 176.870 0.114 0.000 1.086 139 L CA 0.795 55.687 54.840 0.087 0.000 0.760 139 L CB -0.442 41.650 42.059 0.055 0.000 0.910 139 L HN 0.327 nan 8.230 nan 0.000 0.437 140 L N -3.525 117.749 121.223 0.086 0.000 2.313 140 L HA 0.021 4.361 4.340 -0.000 0.000 0.214 140 L C 1.670 178.675 176.870 0.224 0.000 1.119 140 L CA 1.361 56.291 54.840 0.150 0.000 0.809 140 L CB -0.638 41.471 42.059 0.083 0.000 0.933 140 L HN 0.019 nan 8.230 nan 0.000 0.449 141 D N 0.643 121.150 120.400 0.179 0.000 2.162 141 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 141 D C 2.366 178.764 176.300 0.164 0.000 0.967 141 D CA 1.301 55.424 54.000 0.206 0.000 0.840 141 D CB -0.081 40.842 40.800 0.205 0.000 0.972 141 D HN 0.393 nan 8.370 nan 0.000 0.482 142 L N -0.010 121.293 121.223 0.134 0.000 2.046 142 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 142 L C 2.378 179.312 176.870 0.108 0.000 1.077 142 L CA 0.721 55.606 54.840 0.074 0.000 0.747 142 L CB -0.343 41.765 42.059 0.082 0.000 0.896 142 L HN -0.040 nan 8.230 nan 0.000 0.432 143 F N 0.922 120.897 119.950 0.043 0.000 2.134 143 F HA -0.228 4.298 4.527 -0.000 0.000 0.299 143 F C 2.474 178.319 175.800 0.074 0.000 1.097 143 F CA 1.937 59.971 58.000 0.056 0.000 1.264 143 F CB -0.479 38.573 39.000 0.086 0.000 1.001 143 F HN -0.043 nan 8.300 nan 0.000 0.479 144 T N 0.876 115.508 114.554 0.130 0.000 2.904 144 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 144 T C 2.191 176.887 174.700 -0.007 0.000 1.059 144 T CA 1.626 63.793 62.100 0.111 0.000 1.137 144 T CB -0.280 68.766 68.868 0.297 0.000 0.879 144 T HN 0.239 nan 8.240 nan 0.000 0.467 145 I N 0.755 121.316 120.570 -0.016 0.000 2.233 145 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 145 I C 2.787 178.814 176.117 -0.151 0.000 1.093 145 I CA 1.101 62.355 61.300 -0.078 0.000 1.380 145 I CB -0.363 37.608 38.000 -0.049 0.000 1.067 145 I HN 0.226 nan 8.210 nan 0.000 0.413 146 Q N 1.571 121.273 119.800 -0.163 0.000 2.014 146 Q HA -0.322 4.018 4.340 -0.000 0.000 0.207 146 Q C 2.129 177.994 176.000 -0.224 0.000 0.993 146 Q CA 2.657 58.347 55.803 -0.188 0.000 0.850 146 Q CB -0.269 28.364 28.738 -0.175 0.000 0.916 146 Q HN 0.626 nan 8.270 nan 0.000 0.417 147 Q N -0.807 118.805 119.800 -0.313 0.000 2.500 147 Q HA -0.087 4.253 4.340 -0.000 0.000 0.213 147 Q C 1.048 176.900 176.000 -0.246 0.000 0.974 147 Q CA 1.560 57.185 55.803 -0.298 0.000 0.918 147 Q CB 0.053 28.545 28.738 -0.411 0.000 0.980 147 Q HN 0.501 nan 8.270 nan 0.000 0.505 148 T N -4.264 110.124 114.554 -0.277 0.000 2.955 148 T HA 0.162 4.512 4.350 -0.000 0.000 0.251 148 T C 1.586 176.124 174.700 -0.270 0.000 1.002 148 T CA -0.274 61.607 62.100 -0.365 0.000 0.970 148 T CB 0.392 68.885 68.868 -0.624 0.000 1.091 148 T HN 0.068 nan 8.240 nan 0.000 0.495 149 Q N 0.760 120.436 119.800 -0.207 0.000 2.317 149 Q HA 0.332 4.672 4.340 -0.000 0.000 0.220 149 Q C 1.708 177.630 176.000 -0.130 0.000 0.873 149 Q CA 0.719 56.428 55.803 -0.156 0.000 0.936 149 Q CB 0.562 29.219 28.738 -0.136 0.000 1.105 149 Q HN 0.719 nan 8.270 nan 0.000 0.520 150 G N 2.862 111.579 108.800 -0.138 0.000 2.187 150 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.261 150 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.261 150 G C 0.176 175.018 174.900 -0.095 0.000 1.000 150 G CA 1.099 46.133 45.100 -0.110 0.000 0.718 150 G HN 0.422 nan 8.290 nan 0.000 0.519 151 R N -2.296 118.136 120.500 -0.113 0.000 2.712 151 R HA 0.681 5.021 4.340 -0.000 0.000 0.272 151 R C -0.415 175.787 176.300 -0.163 0.000 1.032 151 R CA -1.131 54.904 56.100 -0.108 0.000 0.874 151 R CB 0.412 30.662 30.300 -0.083 0.000 1.256 151 R HN 0.209 nan 8.270 nan 0.000 0.468 152 L N 0.078 121.183 121.223 -0.197 0.000 3.333 152 L HA 0.394 4.734 4.340 -0.000 0.000 0.299 152 L C -0.882 175.853 176.870 -0.225 0.000 1.256 152 L CA -0.164 54.452 54.840 -0.373 0.000 1.037 152 L CB 0.647 42.198 42.059 -0.847 0.000 1.423 152 L HN 0.590 nan 8.230 nan 0.000 0.605 153 D N -0.419 119.928 120.400 -0.089 0.000 2.419 153 D HA 0.284 4.924 4.640 -0.000 0.000 0.234 153 D C -0.087 176.162 176.300 -0.086 0.000 1.014 153 D CA -0.580 53.406 54.000 -0.023 0.000 0.919 153 D CB 1.576 42.394 40.800 0.030 0.000 1.366 153 D HN -0.093 nan 8.370 nan 0.000 0.490 154 N N -0.629 118.004 118.700 -0.111 0.000 2.678 154 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 154 N C -0.338 175.013 175.510 -0.266 0.000 1.136 154 N CA 0.575 53.516 53.050 -0.182 0.000 0.757 154 N CB -1.390 37.029 38.487 -0.113 0.000 1.135 154 N HN 0.401 nan 8.380 nan 0.000 0.565 155 L N -0.108 120.966 121.223 -0.247 0.000 2.453 155 L HA 0.274 4.614 4.340 -0.000 0.000 0.261 155 L C 0.540 177.189 176.870 -0.369 0.000 1.179 155 L CA -0.141 54.566 54.840 -0.221 0.000 0.813 155 L CB 0.452 42.412 42.059 -0.164 0.000 1.110 155 L HN 0.223 nan 8.230 nan 0.000 0.466 156 H N 0.279 119.285 119.070 -0.106 0.000 2.638 156 H HA 0.464 5.020 4.556 -0.000 0.000 0.317 156 H C -1.047 174.280 175.328 -0.002 0.000 1.006 156 H CA -0.440 55.581 56.048 -0.046 0.000 1.222 156 H CB 1.425 31.243 29.762 0.093 0.000 1.419 156 H HN 0.130 nan 8.280 nan 0.000 0.489 157 V N 2.693 122.626 119.914 0.032 0.000 2.444 157 V HA 0.637 4.756 4.120 -0.000 0.000 0.294 157 V C -0.035 176.216 176.094 0.263 0.000 1.022 157 V CA -0.844 61.517 62.300 0.102 0.000 0.850 157 V CB 1.490 33.320 31.823 0.012 0.000 0.992 157 V HN 0.889 nan 8.190 nan 0.000 0.426 158 A N 6.076 129.056 122.820 0.267 0.000 2.312 158 A HA 0.923 5.243 4.320 -0.000 0.000 0.326 158 A C -0.476 177.282 177.584 0.291 0.000 1.172 158 A CA -0.569 51.637 52.037 0.282 0.000 0.821 158 A CB 0.962 20.035 19.000 0.122 0.000 1.166 158 A HN 0.826 nan 8.150 nan 0.000 0.493 159 M N 2.791 122.604 119.600 0.354 0.000 2.134 159 M HA 0.402 4.882 4.480 -0.000 0.000 0.310 159 M C -1.259 175.179 176.300 0.230 0.000 0.966 159 M CA -0.370 55.129 55.300 0.332 0.000 0.922 159 M CB 1.903 34.717 32.600 0.357 0.000 1.537 159 M HN 0.390 nan 8.290 nan 0.000 0.424 160 V N 2.819 122.819 119.914 0.143 0.000 2.555 160 V HA 0.987 5.107 4.120 -0.000 0.000 0.302 160 V C 0.459 176.585 176.094 0.053 0.000 1.038 160 V CA -0.021 62.297 62.300 0.030 0.000 0.887 160 V CB 1.322 33.138 31.823 -0.011 0.000 0.991 160 V HN 1.105 nan 8.190 nan 0.000 0.434 161 G N 3.834 112.684 108.800 0.083 0.000 2.301 161 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.194 161 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.194 161 G C -0.773 174.206 174.900 0.132 0.000 1.266 161 G CA -0.143 45.039 45.100 0.137 0.000 1.210 161 G HN 0.679 nan 8.290 nan 0.000 0.524 162 D N 1.802 122.269 120.400 0.112 0.000 2.435 162 D HA 0.377 5.016 4.640 -0.000 0.000 0.230 162 D C 1.748 178.083 176.300 0.060 0.000 1.215 162 D CA -0.140 53.929 54.000 0.115 0.000 0.947 162 D CB 0.056 40.949 40.800 0.155 0.000 1.048 162 D HN 0.378 nan 8.370 nan 0.000 0.512 163 L N 2.970 124.206 121.223 0.022 0.000 2.446 163 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 163 L C 2.361 179.248 176.870 0.029 0.000 1.116 163 L CA 0.193 55.015 54.840 -0.031 0.000 0.844 163 L CB -0.038 41.950 42.059 -0.117 0.000 0.970 163 L HN 0.283 nan 8.230 nan 0.000 0.457 164 K N 0.415 120.797 120.400 -0.030 0.000 2.044 164 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 164 K C 1.676 178.241 176.600 -0.059 0.000 1.049 164 K CA 1.443 57.662 56.287 -0.113 0.000 0.945 164 K CB 0.024 32.305 32.500 -0.365 0.000 0.724 164 K HN 0.156 nan 8.250 nan 0.000 0.440 165 Y N 0.253 120.635 120.300 0.136 0.000 2.462 165 Y HA 0.259 4.809 4.550 -0.000 0.000 0.261 165 Y C 1.018 176.908 175.900 -0.017 0.000 1.146 165 Y CA 0.014 58.180 58.100 0.109 0.000 1.283 165 Y CB 0.360 38.869 38.460 0.082 0.000 1.090 165 Y HN 0.049 nan 8.280 nan 0.000 0.526 166 G N 1.683 110.453 108.800 -0.051 0.000 2.588 166 G HA2 0.088 4.048 3.960 -0.000 0.000 0.297 166 G HA3 0.088 4.048 3.960 -0.000 0.000 0.297 166 G C 0.994 175.565 174.900 -0.549 0.000 0.874 166 G CA -0.517 44.473 45.100 -0.184 0.000 1.607 166 G HN 0.511 nan 8.290 nan 0.000 0.486 167 R N 1.303 121.666 120.500 -0.228 0.000 2.193 167 R HA -0.141 4.199 4.340 -0.000 0.000 0.229 167 R C 2.250 178.516 176.300 -0.055 0.000 1.110 167 R CA 1.654 57.660 56.100 -0.157 0.000 0.988 167 R CB -0.994 29.355 30.300 0.082 0.000 0.871 167 R HN 0.498 nan 8.270 nan 0.000 0.458 168 T N 0.355 114.933 114.554 0.039 0.000 2.684 168 T HA -0.162 4.187 4.350 -0.000 0.000 0.267 168 T C 2.160 176.858 174.700 -0.003 0.000 1.036 168 T CA 1.707 63.879 62.100 0.120 0.000 1.148 168 T CB -0.704 68.314 68.868 0.250 0.000 0.863 168 T HN 0.277 nan 8.240 nan 0.000 0.436 169 V N -0.468 119.394 119.914 -0.086 0.000 2.719 169 V HA 0.014 4.134 4.120 -0.000 0.000 0.252 169 V C 2.330 178.366 176.094 -0.097 0.000 1.065 169 V CA 1.356 63.567 62.300 -0.149 0.000 1.086 169 V CB -1.397 30.354 31.823 -0.120 0.000 0.700 169 V HN 0.637 nan 8.190 nan 0.000 0.467 170 H N 1.059 120.075 119.070 -0.090 0.000 2.293 170 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 170 H C 2.671 177.959 175.328 -0.067 0.000 1.082 170 H CA 1.551 57.531 56.048 -0.113 0.000 1.308 170 H CB -0.080 29.671 29.762 -0.018 0.000 1.375 170 H HN 0.452 nan 8.280 nan 0.000 0.495 171 S N 0.624 116.388 115.700 0.108 0.000 2.402 171 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 171 S C 2.053 176.668 174.600 0.026 0.000 1.021 171 S CA 0.838 59.086 58.200 0.079 0.000 0.974 171 S CB -0.124 63.137 63.200 0.101 0.000 0.800 171 S HN 0.232 nan 8.310 nan 0.000 0.484 172 L N 1.081 122.283 121.223 -0.034 0.000 2.341 172 L HA 0.074 4.414 4.340 -0.000 0.000 0.214 172 L C 2.002 178.846 176.870 -0.045 0.000 1.115 172 L CA 1.293 56.099 54.840 -0.057 0.000 0.820 172 L CB -0.602 41.346 42.059 -0.185 0.000 0.944 172 L HN 0.114 nan 8.230 nan 0.000 0.452 173 T N -0.747 113.733 114.554 -0.123 0.000 2.896 173 T HA -0.131 4.219 4.350 -0.000 0.000 0.263 173 T C 1.769 176.380 174.700 -0.149 0.000 1.050 173 T CA 1.493 63.443 62.100 -0.250 0.000 1.140 173 T CB -0.072 68.551 68.868 -0.409 0.000 0.877 173 T HN 0.445 nan 8.240 nan 0.000 0.457 174 Q N 0.470 120.225 119.800 -0.076 0.000 2.224 174 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 174 Q C 2.546 178.577 176.000 0.052 0.000 0.970 174 Q CA 1.144 56.935 55.803 -0.019 0.000 0.865 174 Q CB -0.178 28.563 28.738 0.006 0.000 0.922 174 Q HN 0.525 nan 8.270 nan 0.000 0.445 175 A N 0.707 123.584 122.820 0.095 0.000 1.855 175 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 175 A C 1.881 179.665 177.584 0.334 0.000 1.195 175 A CA 0.694 52.847 52.037 0.193 0.000 0.610 175 A CB -0.501 18.619 19.000 0.201 0.000 0.837 175 A HN 0.284 nan 8.150 nan 0.000 0.444 176 L N -0.416 120.997 121.223 0.316 0.000 2.549 176 L HA -0.092 4.248 4.340 -0.000 0.000 0.229 176 L C 2.425 179.580 176.870 0.475 0.000 1.158 176 L CA 0.673 55.779 54.840 0.443 0.000 0.842 176 L CB -0.327 42.010 42.059 0.463 0.000 0.952 176 L HN 0.491 nan 8.230 nan 0.000 0.452 177 A N -0.799 122.204 122.820 0.304 0.000 2.238 177 A HA -0.006 4.314 4.320 -0.000 0.000 0.210 177 A C 2.031 179.697 177.584 0.137 0.000 1.179 177 A CA 0.202 52.382 52.037 0.238 0.000 0.827 177 A CB 0.006 19.070 19.000 0.107 0.000 0.856 177 A HN 0.230 nan 8.150 nan 0.000 0.488 178 K N -1.150 119.312 120.400 0.103 0.000 2.400 178 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 178 K C -0.536 175.874 176.600 -0.316 0.000 1.033 178 K CA 0.156 56.369 56.287 -0.124 0.000 1.021 178 K CB 0.087 32.453 32.500 -0.223 0.000 0.808 178 K HN 0.464 nan 8.250 nan 0.000 0.505 179 F N 0.861 120.842 119.950 0.052 0.000 2.377 179 F HA 0.219 4.746 4.527 -0.000 0.000 0.335 179 F C 0.808 176.620 175.800 0.020 0.000 1.099 179 F CA -0.886 57.132 58.000 0.030 0.000 1.072 179 F CB 0.568 39.581 39.000 0.023 0.000 1.417 179 F HN -0.177 nan 8.300 nan 0.000 0.495 180 D N -0.920 119.585 120.400 0.175 0.000 2.326 180 D HA 0.347 4.987 4.640 -0.000 0.000 0.248 180 D C 0.835 177.154 176.300 0.031 0.000 1.001 180 D CA 0.238 54.285 54.000 0.077 0.000 0.961 180 D CB 1.572 42.399 40.800 0.045 0.000 1.183 180 D HN 0.731 nan 8.370 nan 0.000 0.502 181 G N 1.088 109.882 108.800 -0.009 0.000 2.200 181 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.268 181 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.268 181 G C 0.363 175.163 174.900 -0.166 0.000 0.986 181 G CA 0.209 45.266 45.100 -0.072 0.000 0.677 181 G HN 0.463 nan 8.290 nan 0.000 0.532 182 N N 0.124 118.723 118.700 -0.168 0.000 2.518 182 N HA 0.405 5.145 4.740 -0.000 0.000 0.266 182 N C 0.361 175.564 175.510 -0.512 0.000 1.196 182 N CA 0.086 52.914 53.050 -0.371 0.000 0.947 182 N CB 0.799 39.078 38.487 -0.348 0.000 1.098 182 N HN 0.470 nan 8.380 nan 0.000 0.450 183 R N 1.483 121.568 120.500 -0.692 0.000 2.599 183 R HA 0.431 4.771 4.340 -0.000 0.000 0.295 183 R C -1.257 174.518 176.300 -0.875 0.000 0.963 183 R CA -0.532 55.196 56.100 -0.621 0.000 0.883 183 R CB 0.806 30.821 30.300 -0.475 0.000 1.171 183 R HN 0.341 nan 8.270 nan 0.000 0.450 184 F N 3.403 123.089 119.950 -0.440 0.000 2.467 184 F HA 0.415 4.942 4.527 -0.000 0.000 0.336 184 F C -0.823 174.470 175.800 -0.845 0.000 1.123 184 F CA -0.617 57.047 58.000 -0.561 0.000 0.964 184 F CB 1.371 40.039 39.000 -0.553 0.000 1.136 184 F HN 0.370 nan 8.300 nan 0.000 0.447 185 Y N 3.007 123.166 120.300 -0.236 0.000 2.328 185 Y HA 0.559 5.109 4.550 -0.000 0.000 0.336 185 Y C -0.969 174.874 175.900 -0.094 0.000 0.960 185 Y CA -1.130 56.912 58.100 -0.097 0.000 1.134 185 Y CB 1.042 39.510 38.460 0.014 0.000 1.166 185 Y HN 0.311 nan 8.280 nan 0.000 0.464 186 F N 4.260 124.435 119.950 0.375 0.000 2.411 186 F HA 0.544 5.071 4.527 -0.000 0.000 0.352 186 F C -0.232 175.641 175.800 0.121 0.000 1.123 186 F CA -1.775 56.338 58.000 0.187 0.000 1.044 186 F CB 0.971 40.032 39.000 0.103 0.000 1.135 186 F HN 0.286 nan 8.300 nan 0.000 0.461 187 I N 3.700 124.382 120.570 0.187 0.000 2.420 187 I HA 0.717 4.887 4.170 -0.000 0.000 0.282 187 I C -0.408 175.593 176.117 -0.194 0.000 1.019 187 I CA -0.423 60.812 61.300 -0.109 0.000 1.130 187 I CB 1.047 38.847 38.000 -0.332 0.000 1.262 187 I HN 0.687 nan 8.210 nan 0.000 0.454 188 A N 6.792 129.610 122.820 -0.003 0.000 2.604 188 A HA 0.806 5.125 4.320 -0.000 0.000 0.295 188 A C -2.946 174.829 177.584 0.318 0.000 1.067 188 A CA -1.365 50.785 52.037 0.188 0.000 0.683 188 A CB 1.361 20.428 19.000 0.111 0.000 1.281 188 A HN 0.343 nan 8.150 nan 0.000 0.407 189 P HA 0.080 nan 4.420 nan 0.000 0.266 189 P C 0.046 177.441 177.300 0.158 0.000 1.193 189 P CA 0.102 63.345 63.100 0.238 0.000 0.770 189 P CB 0.596 32.395 31.700 0.166 0.000 0.836 190 D N 2.103 122.579 120.400 0.126 0.000 2.104 190 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 190 D C 1.865 178.203 176.300 0.062 0.000 0.994 190 D CA 1.962 56.015 54.000 0.088 0.000 0.830 190 D CB -0.564 40.282 40.800 0.077 0.000 0.959 190 D HN 0.385 nan 8.370 nan 0.000 0.452 191 A N 0.839 123.700 122.820 0.068 0.000 1.917 191 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 191 A C 1.996 179.604 177.584 0.040 0.000 1.182 191 A CA 1.049 53.122 52.037 0.060 0.000 0.633 191 A CB -0.617 18.435 19.000 0.085 0.000 0.819 191 A HN 0.270 nan 8.150 nan 0.000 0.448 192 L N -0.284 120.973 121.223 0.057 0.000 2.978 192 L HA 0.399 4.739 4.340 -0.000 0.000 0.239 192 L C 0.841 177.704 176.870 -0.013 0.000 1.293 192 L CA -0.402 54.450 54.840 0.021 0.000 1.085 192 L CB -0.367 41.755 42.059 0.104 0.000 1.432 192 L HN 0.355 nan 8.230 nan 0.000 0.512 193 A N 0.284 123.085 122.820 -0.031 0.000 2.310 193 A HA 0.365 4.685 4.320 -0.000 0.000 0.260 193 A C 0.232 177.724 177.584 -0.154 0.000 1.112 193 A CA -0.444 51.558 52.037 -0.058 0.000 0.804 193 A CB 0.232 19.213 19.000 -0.031 0.000 1.081 193 A HN 0.264 nan 8.150 nan 0.000 0.499 194 M N 1.016 120.469 119.600 -0.244 0.000 2.269 194 M HA 0.252 4.732 4.480 -0.000 0.000 0.350 194 M C -2.202 173.852 176.300 -0.410 0.000 1.429 194 M CA -2.064 52.983 55.300 -0.422 0.000 1.063 194 M CB -0.466 31.700 32.600 -0.725 0.000 1.841 194 M HN 0.296 nan 8.290 nan 0.000 0.455 195 P HA -0.016 nan 4.420 nan 0.000 0.269 195 P C -0.010 177.016 177.300 -0.456 0.000 1.211 195 P CA 0.086 62.923 63.100 -0.438 0.000 0.781 195 P CB 0.536 31.821 31.700 -0.691 0.000 0.877 196 E N 0.891 120.945 120.200 -0.244 0.000 2.158 196 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 196 E C 1.601 178.098 176.600 -0.172 0.000 0.982 196 E CA 1.158 57.451 56.400 -0.178 0.000 0.823 196 E CB -0.808 28.860 29.700 -0.052 0.000 0.766 196 E HN 0.578 nan 8.360 nan 0.000 0.468 197 Y N -0.819 119.374 120.300 -0.178 0.000 2.315 197 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 197 Y C 1.772 177.566 175.900 -0.177 0.000 1.154 197 Y CA 1.099 59.105 58.100 -0.157 0.000 1.229 197 Y CB -0.494 37.877 38.460 -0.149 0.000 0.980 197 Y HN 0.027 nan 8.280 nan 0.000 0.540 198 I N -0.171 120.011 120.570 -0.647 0.000 2.867 198 I HA -0.122 4.048 4.170 -0.000 0.000 0.265 198 I C 2.211 178.053 176.117 -0.457 0.000 1.162 198 I CA 0.487 61.445 61.300 -0.571 0.000 1.471 198 I CB -0.122 37.405 38.000 -0.787 0.000 1.123 198 I HN 0.282 nan 8.210 nan 0.000 0.440 199 L N 0.490 121.414 121.223 -0.498 0.000 2.027 199 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 199 L C 2.092 178.854 176.870 -0.181 0.000 1.074 199 L CA 1.323 55.856 54.840 -0.512 0.000 0.745 199 L CB -0.717 40.996 42.059 -0.577 0.000 0.898 199 L HN 0.222 nan 8.230 nan 0.000 0.433 200 D N -0.199 120.142 120.400 -0.099 0.000 2.182 200 D HA -0.234 4.406 4.640 -0.000 0.000 0.201 200 D C 2.119 178.425 176.300 0.011 0.000 0.986 200 D CA 1.115 55.118 54.000 0.006 0.000 0.847 200 D CB -0.117 40.691 40.800 0.012 0.000 0.942 200 D HN 0.219 nan 8.370 nan 0.000 0.467 201 M N 0.250 119.828 119.600 -0.036 0.000 2.132 201 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 201 M C 1.980 178.286 176.300 0.010 0.000 1.065 201 M CA 0.984 56.275 55.300 -0.015 0.000 1.122 201 M CB -0.281 32.294 32.600 -0.041 0.000 1.365 201 M HN 0.010 nan 8.290 nan 0.000 0.411 202 L N 0.289 121.505 121.223 -0.012 0.000 1.989 202 L HA -0.295 4.045 4.340 -0.000 0.000 0.211 202 L C 2.246 179.229 176.870 0.187 0.000 1.071 202 L CA 1.618 56.507 54.840 0.082 0.000 0.749 202 L CB -1.115 40.962 42.059 0.031 0.000 0.890 202 L HN 0.280 nan 8.230 nan 0.000 0.431 203 D N -0.103 120.437 120.400 0.233 0.000 2.087 203 D HA -0.251 4.389 4.640 -0.000 0.000 0.192 203 D C 2.024 178.394 176.300 0.116 0.000 0.993 203 D CA 1.447 55.573 54.000 0.211 0.000 0.828 203 D CB -0.162 40.759 40.800 0.202 0.000 0.968 203 D HN 0.323 nan 8.370 nan 0.000 0.448 204 E N 0.162 120.414 120.200 0.085 0.000 2.233 204 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 204 E C 1.372 178.003 176.600 0.052 0.000 1.004 204 E CA 1.145 57.578 56.400 0.055 0.000 0.819 204 E CB 0.268 29.992 29.700 0.040 0.000 0.738 204 E HN -0.016 nan 8.360 nan 0.000 0.478 205 K N -1.337 119.102 120.400 0.065 0.000 2.379 205 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 205 K C 1.018 177.658 176.600 0.067 0.000 1.031 205 K CA 0.779 57.101 56.287 0.059 0.000 1.037 205 K CB 0.744 33.283 32.500 0.065 0.000 0.824 205 K HN 0.234 nan 8.250 nan 0.000 0.516 206 G N 2.140 110.991 108.800 0.084 0.000 2.182 206 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.248 206 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.248 206 G C 0.025 174.980 174.900 0.091 0.000 1.042 206 G CA -0.235 44.908 45.100 0.072 0.000 0.775 206 G HN 0.125 nan 8.290 nan 0.000 0.501 207 I N 0.788 121.451 120.570 0.156 0.000 2.519 207 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 207 I C 1.067 177.316 176.117 0.222 0.000 1.047 207 I CA -0.347 61.073 61.300 0.200 0.000 1.381 207 I CB 1.165 39.347 38.000 0.303 0.000 1.417 207 I HN 0.394 nan 8.210 nan 0.000 0.540 208 A N 8.577 131.468 122.820 0.119 0.000 2.310 208 A HA 0.495 4.815 4.320 -0.000 0.000 0.300 208 A C -0.345 177.283 177.584 0.073 0.000 1.269 208 A CA -0.526 51.519 52.037 0.013 0.000 0.909 208 A CB 0.099 19.054 19.000 -0.074 0.000 1.144 208 A HN 0.788 nan 8.150 nan 0.000 0.540 209 W N 1.512 122.769 121.300 -0.072 0.000 3.017 209 W HA 0.806 5.466 4.660 -0.000 0.000 0.341 209 W C -0.581 175.842 176.519 -0.161 0.000 1.180 209 W CA -0.447 56.793 57.345 -0.176 0.000 1.097 209 W CB 0.949 30.365 29.460 -0.072 0.000 1.468 209 W HN 1.097 nan 8.180 nan 0.000 0.584 210 S N 0.006 115.763 115.700 0.094 0.000 2.615 210 S HA 0.692 5.161 4.470 -0.000 0.000 0.268 210 S C -1.561 173.126 174.600 0.146 0.000 1.146 210 S CA -1.078 57.116 58.200 -0.009 0.000 0.818 210 S CB 1.755 64.941 63.200 -0.025 0.000 1.111 210 S HN 0.539 nan 8.310 nan 0.000 0.465 211 L N 1.681 122.870 121.223 -0.056 0.000 2.330 211 L HA 0.740 5.080 4.340 -0.000 0.000 0.271 211 L C -0.463 176.074 176.870 -0.556 0.000 1.013 211 L CA -0.720 54.094 54.840 -0.043 0.000 0.816 211 L CB 1.477 43.611 42.059 0.125 0.000 1.287 211 L HN 0.731 nan 8.230 nan 0.000 0.435 212 H N -0.109 119.036 119.070 0.125 0.000 3.046 212 H HA 0.170 4.726 4.556 -0.000 0.000 0.363 212 H C -0.477 174.879 175.328 0.046 0.000 1.203 212 H CA -0.525 55.564 56.048 0.069 0.000 1.169 212 H CB 2.221 32.000 29.762 0.029 0.000 1.851 212 H HN 0.611 nan 8.280 nan 0.000 0.546 213 S N 0.309 116.120 115.700 0.185 0.000 2.577 213 S HA 0.170 4.640 4.470 -0.000 0.000 0.219 213 S C 0.541 175.331 174.600 0.317 0.000 0.962 213 S CA 0.035 58.377 58.200 0.237 0.000 0.921 213 S CB 0.049 63.375 63.200 0.211 0.000 0.789 213 S HN 0.612 nan 8.310 nan 0.000 0.497 214 S N -0.356 115.445 115.700 0.168 0.000 2.552 214 S HA 0.527 4.997 4.470 -0.000 0.000 0.272 214 S C 0.310 174.915 174.600 0.009 0.000 1.150 214 S CA -0.961 57.332 58.200 0.155 0.000 0.849 214 S CB 0.070 63.375 63.200 0.175 0.000 1.113 214 S HN 0.080 nan 8.310 nan 0.000 0.458 215 I N 1.139 121.715 120.570 0.010 0.000 2.252 215 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 215 I C 2.666 178.740 176.117 -0.071 0.000 1.102 215 I CA 1.448 62.717 61.300 -0.052 0.000 1.385 215 I CB -0.435 37.564 38.000 -0.002 0.000 1.064 215 I HN 0.887 nan 8.210 nan 0.000 0.414 216 E N 1.390 121.581 120.200 -0.014 0.000 2.187 216 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 216 E C 1.917 178.468 176.600 -0.081 0.000 1.004 216 E CA 1.614 57.997 56.400 -0.028 0.000 0.813 216 E CB 0.019 29.733 29.700 0.023 0.000 0.736 216 E HN 0.494 nan 8.360 nan 0.000 0.468 217 E N -0.896 119.249 120.200 -0.092 0.000 2.208 217 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 217 E C 1.882 178.298 176.600 -0.306 0.000 0.988 217 E CA 1.310 57.626 56.400 -0.140 0.000 0.828 217 E CB 0.283 29.942 29.700 -0.067 0.000 0.763 217 E HN 0.381 nan 8.360 nan 0.000 0.478 218 V N -2.593 117.084 119.914 -0.395 0.000 3.645 218 V HA 0.115 4.235 4.120 -0.000 0.000 0.275 218 V C 1.896 177.735 176.094 -0.424 0.000 1.356 218 V CA -0.008 61.941 62.300 -0.586 0.000 1.051 218 V CB 0.386 31.677 31.823 -0.887 0.000 0.828 218 V HN 0.040 nan 8.190 nan 0.000 0.441 219 M N 3.071 122.501 119.600 -0.284 0.000 2.108 219 M HA -0.085 4.395 4.480 -0.000 0.000 0.257 219 M C 2.008 178.162 176.300 -0.243 0.000 1.071 219 M CA 2.563 57.724 55.300 -0.232 0.000 1.093 219 M CB -0.864 31.619 32.600 -0.195 0.000 1.345 219 M HN 0.486 nan 8.290 nan 0.000 0.403 220 A N -1.481 121.190 122.820 -0.249 0.000 2.168 220 A HA -0.084 4.235 4.320 -0.000 0.000 0.215 220 A C 1.922 179.368 177.584 -0.230 0.000 1.152 220 A CA 1.556 53.458 52.037 -0.224 0.000 0.716 220 A CB -0.624 18.257 19.000 -0.198 0.000 0.794 220 A HN 0.702 nan 8.150 nan 0.000 0.465 221 E N -0.339 119.682 120.200 -0.299 0.000 2.244 221 E HA 0.088 4.437 4.350 -0.000 0.000 0.196 221 E C 0.618 177.044 176.600 -0.290 0.000 0.939 221 E CA 0.363 56.552 56.400 -0.351 0.000 0.884 221 E CB 0.162 29.593 29.700 -0.447 0.000 0.850 221 E HN 0.512 nan 8.360 nan 0.000 0.481 222 V N 0.476 120.253 119.914 -0.229 0.000 2.924 222 V HA 0.055 4.175 4.120 -0.000 0.000 0.305 222 V C 0.421 176.505 176.094 -0.018 0.000 1.073 222 V CA 0.001 62.270 62.300 -0.052 0.000 1.098 222 V CB 1.146 32.929 31.823 -0.066 0.000 1.000 222 V HN -0.012 nan 8.190 nan 0.000 0.484 223 D N 1.447 121.877 120.400 0.050 0.000 2.388 223 D HA 0.289 4.929 4.640 -0.000 0.000 0.208 223 D C 0.131 176.444 176.300 0.021 0.000 1.035 223 D CA 0.761 54.775 54.000 0.023 0.000 0.875 223 D CB 0.847 41.664 40.800 0.029 0.000 0.984 223 D HN 0.400 nan 8.370 nan 0.000 0.508 224 I N 1.583 122.184 120.570 0.052 0.000 2.569 224 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 224 I C -1.126 175.064 176.117 0.122 0.000 1.088 224 I CA -0.852 60.499 61.300 0.085 0.000 1.047 224 I CB 2.580 40.633 38.000 0.088 0.000 1.237 224 I HN -0.205 nan 8.210 nan 0.000 0.421 225 L N 8.159 129.464 121.223 0.138 0.000 2.345 225 L HA 0.437 4.777 4.340 -0.000 0.000 0.274 225 L C -1.548 175.441 176.870 0.198 0.000 0.999 225 L CA -0.394 54.530 54.840 0.139 0.000 0.849 225 L CB 1.119 43.219 42.059 0.070 0.000 1.220 225 L HN 0.426 nan 8.230 nan 0.000 0.422 226 Y N 6.189 126.534 120.300 0.075 0.000 2.600 226 Y HA 0.442 4.992 4.550 -0.000 0.000 0.351 226 Y C -0.064 175.820 175.900 -0.027 0.000 1.042 226 Y CA -0.424 57.706 58.100 0.050 0.000 1.333 226 Y CB 0.447 38.952 38.460 0.075 0.000 1.172 226 Y HN 0.505 nan 8.280 nan 0.000 0.517 227 M N 4.743 124.217 119.600 -0.210 0.000 2.211 227 M HA 0.227 4.707 4.480 -0.000 0.000 0.356 227 M C 0.184 176.057 176.300 -0.711 0.000 1.216 227 M CA 0.055 55.176 55.300 -0.299 0.000 1.134 227 M CB 0.763 33.240 32.600 -0.205 0.000 1.564 227 M HN 0.647 nan 8.290 nan 0.000 0.463 228 T N 0.694 115.002 114.554 -0.411 0.000 2.906 228 T HA 0.632 4.982 4.350 -0.000 0.000 0.295 228 T C -0.365 174.256 174.700 -0.131 0.000 1.061 228 T CA -1.128 60.747 62.100 -0.376 0.000 1.000 228 T CB 2.482 71.303 68.868 -0.078 0.000 1.103 228 T HN 0.728 nan 8.240 nan 0.000 0.486 229 R N 1.407 121.907 120.500 0.001 0.000 2.410 229 R HA 0.511 4.851 4.340 -0.000 0.000 0.288 229 R C -0.652 175.704 176.300 0.092 0.000 1.051 229 R CA -0.618 55.548 56.100 0.111 0.000 1.021 229 R CB 0.677 31.078 30.300 0.167 0.000 1.032 229 R HN 0.612 nan 8.270 nan 0.000 0.481 230 V N 5.677 125.645 119.914 0.091 0.000 2.446 230 V HA -0.021 4.099 4.120 -0.000 0.000 0.276 230 V C 0.397 176.541 176.094 0.083 0.000 1.030 230 V CA 0.037 62.397 62.300 0.099 0.000 1.033 230 V CB 1.077 32.950 31.823 0.083 0.000 0.993 230 V HN 0.734 nan 8.190 nan 0.000 0.477 231 Q N 4.540 124.404 119.800 0.108 0.000 2.903 231 Q HA -0.013 4.327 4.340 -0.000 0.000 0.243 231 Q C 1.313 177.299 176.000 -0.023 0.000 1.366 231 Q CA 0.195 56.031 55.803 0.056 0.000 0.898 231 Q CB -0.237 28.556 28.738 0.092 0.000 1.718 231 Q HN 0.685 nan 8.270 nan 0.000 0.557 232 K N 1.581 121.970 120.400 -0.018 0.000 2.063 232 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 232 K C 0.895 177.452 176.600 -0.071 0.000 1.048 232 K CA 1.713 57.966 56.287 -0.056 0.000 0.928 232 K CB 0.399 32.858 32.500 -0.069 0.000 0.713 232 K HN 0.321 nan 8.250 nan 0.000 0.442 233 E N -0.117 120.049 120.200 -0.056 0.000 2.267 233 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 233 E C 1.674 178.222 176.600 -0.088 0.000 0.998 233 E CA 1.089 57.460 56.400 -0.048 0.000 0.830 233 E CB 0.035 29.721 29.700 -0.023 0.000 0.751 233 E HN 0.299 nan 8.360 nan 0.000 0.491 234 R N -0.060 120.319 120.500 -0.202 0.000 2.250 234 R HA 0.228 4.568 4.340 -0.000 0.000 0.194 234 R C 0.380 176.349 176.300 -0.552 0.000 0.927 234 R CA -0.220 55.653 56.100 -0.378 0.000 1.052 234 R CB 0.092 30.092 30.300 -0.499 0.000 1.055 234 R HN 0.129 nan 8.270 nan 0.000 0.537 235 L N 3.141 124.093 121.223 -0.452 0.000 2.628 235 L HA -0.133 4.207 4.340 -0.000 0.000 0.292 235 L C 0.390 177.266 176.870 0.010 0.000 1.250 235 L CA 0.462 55.197 54.840 -0.174 0.000 0.892 235 L CB -0.152 41.982 42.059 0.124 0.000 1.138 235 L HN 0.170 nan 8.230 nan 0.000 0.502 236 D N 4.355 124.782 120.400 0.045 0.000 2.344 236 D HA 0.135 4.775 4.640 -0.000 0.000 0.244 236 D C -1.718 174.479 176.300 -0.172 0.000 1.134 236 D CA -1.328 52.661 54.000 -0.019 0.000 0.930 236 D CB 1.362 42.183 40.800 0.034 0.000 1.175 236 D HN 0.209 nan 8.370 nan 0.000 0.437 237 P HA -0.151 nan 4.420 nan 0.000 0.219 237 P C 1.002 177.963 177.300 -0.565 0.000 1.146 237 P CA 1.217 63.653 63.100 -1.106 0.000 0.808 237 P CB 0.013 31.303 31.700 -0.684 0.000 0.779 238 S N -0.898 114.664 115.700 -0.230 0.000 2.453 238 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 238 S C 1.615 176.218 174.600 0.005 0.000 1.005 238 S CA 0.922 59.070 58.200 -0.087 0.000 0.949 238 S CB -0.869 62.309 63.200 -0.037 0.000 0.774 238 S HN 0.209 nan 8.310 nan 0.000 0.510 239 E N -0.307 119.925 120.200 0.054 0.000 2.489 239 E HA 0.136 4.486 4.350 -0.000 0.000 0.193 239 E C 0.427 177.186 176.600 0.264 0.000 1.057 239 E CA -0.147 56.352 56.400 0.164 0.000 0.866 239 E CB -0.116 29.716 29.700 0.221 0.000 0.916 239 E HN 0.506 nan 8.360 nan 0.000 0.500 240 Y N 0.354 120.677 120.300 0.039 0.000 2.556 240 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 240 Y C 2.106 178.021 175.900 0.026 0.000 1.149 240 Y CA 0.565 58.681 58.100 0.026 0.000 1.329 240 Y CB -0.726 37.744 38.460 0.016 0.000 0.975 240 Y HN 0.132 nan 8.280 nan 0.000 0.561 241 A N 0.093 123.021 122.820 0.180 0.000 1.968 241 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 241 A C 1.777 179.409 177.584 0.079 0.000 1.169 241 A CA 1.418 53.518 52.037 0.105 0.000 0.638 241 A CB -0.740 18.308 19.000 0.080 0.000 0.812 241 A HN 0.480 nan 8.150 nan 0.000 0.446 242 N N 0.225 118.985 118.700 0.101 0.000 2.421 242 N HA 0.112 4.852 4.740 -0.000 0.000 0.201 242 N C 1.120 176.670 175.510 0.067 0.000 1.198 242 N CA 0.582 53.683 53.050 0.084 0.000 0.838 242 N CB 0.250 38.806 38.487 0.115 0.000 1.011 242 N HN 0.426 nan 8.380 nan 0.000 0.463 243 V N -2.459 117.476 119.914 0.034 0.000 2.548 243 V HA -0.010 4.110 4.120 -0.000 0.000 0.249 243 V C 0.810 176.901 176.094 -0.005 0.000 1.055 243 V CA 0.924 63.219 62.300 -0.008 0.000 1.065 243 V CB -0.302 31.470 31.823 -0.085 0.000 0.681 243 V HN 0.100 nan 8.190 nan 0.000 0.462 244 K N 1.662 122.058 120.400 -0.005 0.000 2.143 244 K HA 0.640 4.960 4.320 -0.000 0.000 0.272 244 K C 0.142 176.739 176.600 -0.005 0.000 1.001 244 K CA 0.155 56.437 56.287 -0.009 0.000 0.915 244 K CB 1.372 33.862 32.500 -0.018 0.000 1.047 244 K HN 0.360 nan 8.250 nan 0.000 0.458 245 A N 2.494 125.318 122.820 0.006 0.000 2.553 245 A HA -0.076 4.243 4.320 -0.000 0.000 0.258 245 A C 1.331 178.883 177.584 -0.053 0.000 1.069 245 A CA 0.287 52.334 52.037 0.017 0.000 0.767 245 A CB -0.123 18.903 19.000 0.042 0.000 0.997 245 A HN 0.815 nan 8.150 nan 0.000 0.512 246 Q N 1.981 121.701 119.800 -0.134 0.000 2.187 246 Q HA 0.046 4.386 4.340 -0.000 0.000 0.199 246 Q C -0.785 174.860 176.000 -0.591 0.000 0.957 246 Q CA 1.027 56.578 55.803 -0.421 0.000 0.857 246 Q CB 0.105 28.439 28.738 -0.674 0.000 0.929 246 Q HN 0.737 nan 8.270 nan 0.000 0.453 247 F N 0.549 120.523 119.950 0.041 0.000 2.375 247 F HA 0.425 4.952 4.527 -0.000 0.000 0.361 247 F C -0.773 175.045 175.800 0.031 0.000 1.117 247 F CA -0.953 57.070 58.000 0.039 0.000 1.037 247 F CB 1.548 40.577 39.000 0.048 0.000 1.192 247 F HN -0.293 nan 8.300 nan 0.000 0.452 248 V N 4.733 124.737 119.914 0.150 0.000 2.513 248 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 248 V C -0.759 175.391 176.094 0.093 0.000 1.035 248 V CA -0.834 61.523 62.300 0.095 0.000 0.889 248 V CB 2.146 33.999 31.823 0.051 0.000 0.988 248 V HN 0.510 nan 8.190 nan 0.000 0.440 249 L N 6.552 127.821 121.223 0.077 0.000 2.262 249 L HA 0.573 4.913 4.340 -0.000 0.000 0.288 249 L C 0.060 176.967 176.870 0.062 0.000 1.035 249 L CA 0.283 55.164 54.840 0.069 0.000 0.820 249 L CB 0.475 42.573 42.059 0.066 0.000 1.204 249 L HN 0.539 nan 8.230 nan 0.000 0.424 250 R N 3.030 123.567 120.500 0.060 0.000 2.758 250 R HA 0.562 4.902 4.340 -0.000 0.000 0.265 250 R C 0.857 177.195 176.300 0.063 0.000 1.016 250 R CA -0.013 56.122 56.100 0.058 0.000 1.040 250 R CB 1.785 32.114 30.300 0.048 0.000 1.152 250 R HN 0.767 nan 8.270 nan 0.000 0.503 251 A N 0.700 123.561 122.820 0.068 0.000 2.125 251 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 251 A C 1.833 179.458 177.584 0.068 0.000 1.156 251 A CA 2.018 54.100 52.037 0.074 0.000 0.671 251 A CB -0.372 18.674 19.000 0.077 0.000 0.794 251 A HN 0.767 nan 8.150 nan 0.000 0.459 252 S N 0.252 115.987 115.700 0.059 0.000 2.436 252 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 252 S C 0.927 175.593 174.600 0.110 0.000 1.014 252 S CA 0.838 59.073 58.200 0.057 0.000 0.950 252 S CB -0.324 62.889 63.200 0.022 0.000 0.784 252 S HN 0.615 nan 8.310 nan 0.000 0.504 253 D N 1.420 121.880 120.400 0.100 0.000 2.363 253 D HA 0.121 4.761 4.640 -0.000 0.000 0.226 253 D C 1.092 177.425 176.300 0.054 0.000 1.020 253 D CA 0.295 54.370 54.000 0.126 0.000 0.892 253 D CB -0.036 40.807 40.800 0.071 0.000 0.900 253 D HN 0.415 nan 8.370 nan 0.000 0.531 254 L N 1.273 122.509 121.223 0.022 0.000 2.628 254 L HA 0.016 4.355 4.340 -0.000 0.000 0.229 254 L C 2.304 179.102 176.870 -0.121 0.000 1.137 254 L CA -0.126 54.640 54.840 -0.124 0.000 0.909 254 L CB -0.223 41.742 42.059 -0.156 0.000 1.137 254 L HN 0.158 nan 8.230 nan 0.000 0.470 255 H N 0.722 119.751 119.070 -0.068 0.000 2.387 255 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 255 H C 1.079 176.382 175.328 -0.043 0.000 1.090 255 H CA 1.715 57.741 56.048 -0.038 0.000 1.332 255 H CB -0.211 29.540 29.762 -0.019 0.000 1.386 255 H HN 0.473 nan 8.280 nan 0.000 0.516 256 N N 1.319 119.526 118.700 -0.821 0.000 2.270 256 N HA 0.160 4.900 4.740 -0.000 0.000 0.198 256 N C 0.324 175.658 175.510 -0.294 0.000 1.117 256 N CA 0.327 53.053 53.050 -0.539 0.000 0.845 256 N CB 0.178 38.280 38.487 -0.642 0.000 0.980 256 N HN 0.384 nan 8.380 nan 0.000 0.486 257 A N 1.245 123.903 122.820 -0.269 0.000 2.407 257 A HA 0.213 4.532 4.320 -0.000 0.000 0.248 257 A C 0.381 177.904 177.584 -0.103 0.000 1.082 257 A CA -0.426 51.480 52.037 -0.217 0.000 0.785 257 A CB 0.489 19.292 19.000 -0.328 0.000 1.020 257 A HN 0.230 nan 8.150 nan 0.000 0.489 258 K N 0.844 121.202 120.400 -0.070 0.000 2.485 258 K HA 0.162 4.482 4.320 -0.000 0.000 0.277 258 K C 1.382 178.036 176.600 0.089 0.000 0.990 258 K CA 0.403 56.681 56.287 -0.015 0.000 0.994 258 K CB 0.556 33.037 32.500 -0.031 0.000 0.906 258 K HN 0.761 nan 8.250 nan 0.000 0.488 259 A N 3.325 126.181 122.820 0.060 0.000 1.933 259 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 259 A C 1.563 179.152 177.584 0.008 0.000 1.175 259 A CA 1.865 53.939 52.037 0.061 0.000 0.628 259 A CB -0.520 18.479 19.000 -0.002 0.000 0.814 259 A HN 0.954 nan 8.150 nan 0.000 0.444 260 N N -0.078 118.610 118.700 -0.019 0.000 2.521 260 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 260 N C 0.593 176.069 175.510 -0.058 0.000 1.146 260 N CA 0.578 53.584 53.050 -0.074 0.000 0.893 260 N CB -0.459 37.983 38.487 -0.075 0.000 0.975 260 N HN 0.642 nan 8.380 nan 0.000 0.451 261 M N 0.379 120.013 119.600 0.057 0.000 2.235 261 M HA 0.367 4.847 4.480 -0.000 0.000 0.351 261 M C -0.784 175.599 176.300 0.137 0.000 1.178 261 M CA 0.068 55.416 55.300 0.078 0.000 1.143 261 M CB 1.146 33.786 32.600 0.066 0.000 1.530 261 M HN -0.271 nan 8.290 nan 0.000 0.461 262 K N 3.545 123.972 120.400 0.046 0.000 2.378 262 K HA 0.529 4.849 4.320 -0.000 0.000 0.252 262 K C -1.529 175.163 176.600 0.153 0.000 0.931 262 K CA -0.739 55.587 56.287 0.066 0.000 0.794 262 K CB 2.234 34.651 32.500 -0.138 0.000 1.181 262 K HN 0.693 nan 8.250 nan 0.000 0.425 263 V N 4.769 124.820 119.914 0.228 0.000 2.408 263 V HA 0.258 4.378 4.120 -0.000 0.000 0.267 263 V C 0.430 176.720 176.094 0.326 0.000 1.047 263 V CA -0.436 62.016 62.300 0.253 0.000 0.937 263 V CB 0.338 32.353 31.823 0.320 0.000 0.999 263 V HN 0.477 nan 8.190 nan 0.000 0.472 264 L N 4.722 126.097 121.223 0.254 0.000 2.332 264 L HA 0.734 5.074 4.340 -0.000 0.000 0.269 264 L C -0.451 176.423 176.870 0.007 0.000 1.016 264 L CA -0.743 54.230 54.840 0.220 0.000 0.809 264 L CB 1.813 44.026 42.059 0.258 0.000 1.280 264 L HN 0.608 nan 8.230 nan 0.000 0.447 265 H N 0.873 119.808 119.070 -0.225 0.000 3.155 265 H HA 0.178 4.734 4.556 -0.000 0.000 0.328 265 H C -2.564 172.590 175.328 -0.290 0.000 1.059 265 H CA -1.183 54.609 56.048 -0.427 0.000 1.378 265 H CB 2.573 32.104 29.762 -0.386 0.000 1.998 265 H HN 0.160 nan 8.280 nan 0.000 0.480 266 P HA -0.015 nan 4.420 nan 0.000 0.218 266 P C -0.034 177.374 177.300 0.179 0.000 1.148 266 P CA 0.889 64.078 63.100 0.148 0.000 0.822 266 P CB 0.377 32.172 31.700 0.158 0.000 0.784 267 L N -4.779 116.589 121.223 0.241 0.000 0.584 267 L HA -0.114 4.225 4.340 -0.000 0.000 0.356 267 L C -2.503 174.393 176.870 0.044 0.000 0.992 267 L CA -1.016 53.736 54.840 -0.147 0.000 1.223 267 L CB -1.528 40.469 42.059 -0.104 0.000 0.009 267 L HN -0.066 nan 8.230 nan 0.000 0.091 268 P HA 0.295 nan 4.420 nan 0.000 0.278 268 P C -1.276 175.914 177.300 -0.184 0.000 1.238 268 P CA -0.433 62.619 63.100 -0.081 0.000 0.794 268 P CB 0.669 32.363 31.700 -0.009 0.000 0.955 269 R N 1.088 121.386 120.500 -0.337 0.000 2.536 269 R HA 0.597 4.937 4.340 -0.000 0.000 0.279 269 R C -0.232 176.007 176.300 -0.101 0.000 1.001 269 R CA -0.857 55.051 56.100 -0.321 0.000 1.027 269 R CB 0.467 30.452 30.300 -0.524 0.000 1.096 269 R HN 0.127 nan 8.270 nan 0.000 0.502 270 V N 0.052 119.951 119.914 -0.024 0.000 3.405 270 V HA -0.010 4.110 4.120 -0.000 0.000 0.211 270 V C 0.799 176.887 176.094 -0.009 0.000 1.151 270 V CA 1.130 63.424 62.300 -0.010 0.000 1.323 270 V CB 0.137 31.965 31.823 0.009 0.000 1.357 270 V HN 1.080 nan 8.190 nan 0.000 0.506 271 D N -0.410 119.995 120.400 0.009 0.000 2.520 271 D HA -0.047 4.593 4.640 -0.000 0.000 0.223 271 D C 1.350 177.663 176.300 0.022 0.000 1.186 271 D CA 0.347 54.353 54.000 0.009 0.000 0.821 271 D CB -0.062 40.743 40.800 0.009 0.000 1.072 271 D HN 0.567 nan 8.370 nan 0.000 0.518 272 E N 1.472 121.696 120.200 0.040 0.000 2.338 272 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 272 E C 0.654 177.280 176.600 0.044 0.000 1.007 272 E CA 0.402 56.839 56.400 0.062 0.000 0.849 272 E CB 0.203 29.958 29.700 0.092 0.000 0.774 272 E HN 0.413 nan 8.360 nan 0.000 0.506 273 I N 1.684 122.255 120.570 0.001 0.000 2.448 273 I HA 0.328 4.498 4.170 -0.000 0.000 0.281 273 I C -0.167 175.945 176.117 -0.008 0.000 1.027 273 I CA -0.961 60.325 61.300 -0.023 0.000 1.111 273 I CB 1.659 39.570 38.000 -0.149 0.000 1.236 273 I HN -0.035 nan 8.210 nan 0.000 0.452 274 A N 3.581 126.418 122.820 0.029 0.000 2.483 274 A HA 0.209 4.528 4.320 -0.000 0.000 0.238 274 A C 1.503 179.123 177.584 0.059 0.000 1.070 274 A CA 0.305 52.365 52.037 0.038 0.000 0.770 274 A CB 0.211 19.237 19.000 0.044 0.000 1.008 274 A HN 0.862 nan 8.150 nan 0.000 0.497 275 T N -1.175 113.418 114.554 0.064 0.000 3.098 275 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 275 T C 0.755 175.520 174.700 0.110 0.000 1.145 275 T CA 1.330 63.488 62.100 0.097 0.000 1.092 275 T CB -0.423 68.495 68.868 0.083 0.000 0.908 275 T HN 0.757 nan 8.240 nan 0.000 0.526 276 D N 0.847 121.301 120.400 0.090 0.000 2.355 276 D HA 0.007 4.647 4.640 -0.000 0.000 0.218 276 D C 1.734 178.099 176.300 0.108 0.000 1.004 276 D CA 0.015 54.067 54.000 0.087 0.000 0.880 276 D CB -0.560 40.280 40.800 0.066 0.000 0.911 276 D HN 0.416 nan 8.370 nan 0.000 0.528 277 V N 1.096 121.091 119.914 0.136 0.000 2.719 277 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 277 V C 1.628 177.838 176.094 0.193 0.000 1.065 277 V CA 1.431 63.833 62.300 0.170 0.000 1.086 277 V CB -0.328 31.616 31.823 0.202 0.000 0.700 277 V HN 0.068 nan 8.190 nan 0.000 0.467 278 D N 0.895 121.422 120.400 0.212 0.000 2.158 278 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 278 D C 1.842 178.204 176.300 0.103 0.000 0.995 278 D CA 1.243 55.357 54.000 0.190 0.000 0.846 278 D CB -0.191 40.765 40.800 0.260 0.000 0.941 278 D HN 0.442 nan 8.370 nan 0.000 0.456 279 K N 0.553 121.013 120.400 0.100 0.000 2.504 279 K HA 0.059 4.379 4.320 -0.000 0.000 0.199 279 K C 0.470 177.115 176.600 0.076 0.000 1.028 279 K CA 0.058 56.389 56.287 0.074 0.000 1.164 279 K CB 0.195 32.734 32.500 0.065 0.000 0.877 279 K HN 0.186 nan 8.250 nan 0.000 0.508 280 T N -2.196 112.416 114.554 0.098 0.000 2.895 280 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 280 T C -2.371 172.383 174.700 0.089 0.000 1.014 280 T CA -2.273 59.901 62.100 0.123 0.000 1.037 280 T CB 1.856 70.849 68.868 0.209 0.000 1.006 280 T HN -0.250 nan 8.240 nan 0.000 0.468 281 P HA 0.062 nan 4.420 nan 0.000 0.247 281 P C 0.887 178.122 177.300 -0.109 0.000 1.225 281 P CA 0.453 63.525 63.100 -0.047 0.000 0.768 281 P CB -0.076 31.539 31.700 -0.143 0.000 1.020 282 H N -0.650 118.472 119.070 0.086 0.000 2.451 282 H HA 0.254 4.810 4.556 -0.000 0.000 0.294 282 H C 0.928 176.329 175.328 0.121 0.000 1.028 282 H CA 0.195 56.293 56.048 0.083 0.000 1.349 282 H CB -0.180 29.618 29.762 0.061 0.000 1.444 282 H HN 0.030 nan 8.280 nan 0.000 0.538 283 A N 0.995 123.914 122.820 0.165 0.000 2.524 283 A HA -0.066 4.254 4.320 -0.000 0.000 0.250 283 A C 0.356 177.871 177.584 -0.115 0.000 1.078 283 A CA 0.085 52.064 52.037 -0.096 0.000 0.761 283 A CB -0.348 18.454 19.000 -0.330 0.000 1.012 283 A HN 0.680 nan 8.150 nan 0.000 0.500 284 W N 3.606 124.670 121.300 -0.394 0.000 2.304 284 W HA 0.082 4.742 4.660 -0.000 0.000 0.326 284 W C 0.258 176.640 176.519 -0.229 0.000 0.920 284 W CA 0.027 57.228 57.345 -0.240 0.000 1.518 284 W CB 0.257 29.676 29.460 -0.068 0.000 1.112 284 W HN 1.086 nan 8.180 nan 0.000 0.528 285 Y N -1.719 118.504 120.300 -0.129 0.000 2.333 285 Y HA -0.123 4.426 4.550 -0.000 0.000 0.290 285 Y C 1.650 177.356 175.900 -0.323 0.000 1.144 285 Y CA 1.044 58.981 58.100 -0.272 0.000 1.228 285 Y CB -1.592 36.625 38.460 -0.405 0.000 0.985 285 Y HN -0.224 nan 8.280 nan 0.000 0.542 286 F N 0.283 120.124 119.950 -0.181 0.000 2.416 286 F HA 0.018 4.545 4.527 -0.000 0.000 0.296 286 F C 2.095 177.764 175.800 -0.219 0.000 1.099 286 F CA 0.393 58.307 58.000 -0.142 0.000 1.427 286 F CB -0.680 38.229 39.000 -0.152 0.000 1.079 286 F HN 0.023 nan 8.300 nan 0.000 0.536 287 Q N 0.013 119.638 119.800 -0.291 0.000 2.123 287 Q HA -0.161 4.179 4.340 -0.000 0.000 0.199 287 Q C 2.263 178.172 176.000 -0.151 0.000 0.966 287 Q CA 1.216 56.765 55.803 -0.423 0.000 0.845 287 Q CB -0.411 27.561 28.738 -1.278 0.000 0.907 287 Q HN 0.491 nan 8.270 nan 0.000 0.439 288 Q N -0.180 119.560 119.800 -0.101 0.000 2.124 288 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 288 Q C 1.794 177.872 176.000 0.131 0.000 0.977 288 Q CA 1.407 57.287 55.803 0.130 0.000 0.850 288 Q CB -0.137 28.716 28.738 0.191 0.000 0.901 288 Q HN 0.383 nan 8.270 nan 0.000 0.429 289 A N 0.570 123.453 122.820 0.105 0.000 1.898 289 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 289 A C 2.298 179.930 177.584 0.080 0.000 1.181 289 A CA 1.413 53.515 52.037 0.107 0.000 0.620 289 A CB -1.226 17.861 19.000 0.146 0.000 0.819 289 A HN 0.596 nan 8.150 nan 0.000 0.442 290 G N -0.209 108.640 108.800 0.082 0.000 2.448 290 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 290 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 290 G C 1.324 176.291 174.900 0.111 0.000 1.127 290 G CA 1.051 46.191 45.100 0.067 0.000 0.766 290 G HN 0.713 nan 8.290 nan 0.000 0.552 291 N N 0.386 119.212 118.700 0.211 0.000 2.364 291 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 291 N C 2.324 177.919 175.510 0.143 0.000 1.022 291 N CA 0.455 53.710 53.050 0.343 0.000 0.883 291 N CB -0.114 38.646 38.487 0.455 0.000 0.965 291 N HN 0.338 nan 8.380 nan 0.000 0.438 292 G N 1.460 110.279 108.800 0.031 0.000 2.450 292 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 292 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 292 G C 1.372 176.152 174.900 -0.200 0.000 1.130 292 G CA 0.416 45.468 45.100 -0.080 0.000 0.760 292 G HN 0.151 nan 8.290 nan 0.000 0.557 293 I N 0.498 120.903 120.570 -0.275 0.000 2.127 293 I HA -0.098 4.072 4.170 -0.000 0.000 0.241 293 I C 2.573 178.380 176.117 -0.516 0.000 1.075 293 I CA 1.084 62.098 61.300 -0.476 0.000 1.334 293 I CB -1.281 36.293 38.000 -0.710 0.000 1.040 293 I HN 0.118 nan 8.210 nan 0.000 0.405 294 F N 1.065 120.943 119.950 -0.121 0.000 2.186 294 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 294 F C 2.579 178.186 175.800 -0.323 0.000 1.090 294 F CA 1.102 58.973 58.000 -0.214 0.000 1.307 294 F CB -1.192 37.665 39.000 -0.240 0.000 1.019 294 F HN 0.019 nan 8.300 nan 0.000 0.489 295 A N 0.157 122.851 122.820 -0.211 0.000 1.930 295 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 295 A C 2.250 179.737 177.584 -0.162 0.000 1.176 295 A CA 1.007 52.908 52.037 -0.227 0.000 0.632 295 A CB -0.511 18.389 19.000 -0.166 0.000 0.819 295 A HN 0.281 nan 8.150 nan 0.000 0.445 296 R N -0.596 119.771 120.500 -0.220 0.000 2.153 296 R HA -0.021 4.319 4.340 -0.000 0.000 0.218 296 R C 2.353 178.600 176.300 -0.088 0.000 1.072 296 R CA 1.059 57.003 56.100 -0.260 0.000 0.990 296 R CB -0.188 29.716 30.300 -0.659 0.000 0.889 296 R HN 0.647 nan 8.270 nan 0.000 0.452 297 Q N 0.318 120.066 119.800 -0.086 0.000 1.993 297 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 297 Q C 2.324 178.331 176.000 0.011 0.000 0.984 297 Q CA 1.659 57.451 55.803 -0.017 0.000 0.837 297 Q CB -0.229 28.497 28.738 -0.021 0.000 0.902 297 Q HN 0.362 nan 8.270 nan 0.000 0.423 298 A N 0.914 123.728 122.820 -0.011 0.000 1.940 298 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 298 A C 2.033 179.636 177.584 0.031 0.000 1.190 298 A CA 1.683 53.722 52.037 0.003 0.000 0.647 298 A CB -0.794 18.185 19.000 -0.035 0.000 0.821 298 A HN 0.365 nan 8.150 nan 0.000 0.457 299 L N -0.531 120.714 121.223 0.037 0.000 2.056 299 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 299 L C 2.368 179.298 176.870 0.100 0.000 1.078 299 L CA 1.563 56.449 54.840 0.077 0.000 0.749 299 L CB -0.399 41.724 42.059 0.107 0.000 0.901 299 L HN 0.434 nan 8.230 nan 0.000 0.433 300 L N -1.024 120.270 121.223 0.117 0.000 2.083 300 L HA -0.178 4.161 4.340 -0.000 0.000 0.209 300 L C 2.642 179.559 176.870 0.079 0.000 1.083 300 L CA 1.067 55.972 54.840 0.108 0.000 0.752 300 L CB -0.995 41.135 42.059 0.118 0.000 0.899 300 L HN 0.352 nan 8.230 nan 0.000 0.433 301 A N 0.601 123.462 122.820 0.069 0.000 1.845 301 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 301 A C 2.236 179.870 177.584 0.084 0.000 1.195 301 A CA 1.533 53.609 52.037 0.066 0.000 0.616 301 A CB -0.869 18.162 19.000 0.052 0.000 0.832 301 A HN 0.340 nan 8.150 nan 0.000 0.443 302 L N -0.483 120.788 121.223 0.080 0.000 2.079 302 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 302 L C 2.378 179.321 176.870 0.122 0.000 1.081 302 L CA 1.070 55.967 54.840 0.094 0.000 0.752 302 L CB -0.481 41.624 42.059 0.077 0.000 0.896 302 L HN 0.264 nan 8.230 nan 0.000 0.433 303 V N -0.738 119.229 119.914 0.089 0.000 2.788 303 V HA -0.124 3.996 4.120 -0.000 0.000 0.251 303 V C 1.827 177.937 176.094 0.026 0.000 1.068 303 V CA 1.056 63.380 62.300 0.041 0.000 1.090 303 V CB 0.146 31.973 31.823 0.006 0.000 0.710 303 V HN 0.303 nan 8.190 nan 0.000 0.467 304 L N -0.531 120.747 121.223 0.093 0.000 2.640 304 L HA 0.296 4.636 4.340 -0.000 0.000 0.230 304 L C 0.650 177.673 176.870 0.255 0.000 1.123 304 L CA 0.500 55.409 54.840 0.115 0.000 0.900 304 L CB 0.106 42.206 42.059 0.068 0.000 1.146 304 L HN 0.221 nan 8.230 nan 0.000 0.484 305 N N 0.225 119.088 118.700 0.271 0.000 2.479 305 N HA 0.173 4.913 4.740 -0.000 0.000 0.261 305 N C 0.634 176.176 175.510 0.053 0.000 0.979 305 N CA -0.196 52.953 53.050 0.164 0.000 0.930 305 N CB 1.770 40.305 38.487 0.081 0.000 1.172 305 N HN 0.071 nan 8.380 nan 0.000 0.499 306 R N 1.341 121.639 120.500 -0.336 0.000 2.103 306 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 306 R C -0.544 175.522 176.300 -0.390 0.000 1.142 306 R CA 1.623 57.136 56.100 -0.979 0.000 0.960 306 R CB 0.208 29.972 30.300 -0.892 0.000 0.858 306 R HN 0.476 nan 8.270 nan 0.000 0.439 307 D N -0.598 119.684 120.400 -0.197 0.000 2.686 307 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 307 D C -1.896 174.376 176.300 -0.046 0.000 1.260 307 D CA -0.492 53.447 54.000 -0.102 0.000 0.910 307 D CB 1.645 42.388 40.800 -0.094 0.000 1.323 307 D HN -0.081 nan 8.370 nan 0.000 0.561 308 L N 3.219 124.432 121.223 -0.017 0.000 2.309 308 L HA 0.673 5.013 4.340 -0.000 0.000 0.282 308 L C -1.077 175.796 176.870 0.004 0.000 1.036 308 L CA -0.812 54.030 54.840 0.003 0.000 0.806 308 L CB 1.806 43.878 42.059 0.021 0.000 1.220 308 L HN 0.220 nan 8.230 nan 0.000 0.429 309 V N 6.798 126.715 119.914 0.006 0.000 2.462 309 V HA 0.621 4.741 4.120 -0.000 0.000 0.288 309 V C -1.063 175.038 176.094 0.012 0.000 1.020 309 V CA -0.191 62.113 62.300 0.007 0.000 0.857 309 V CB 1.168 32.992 31.823 0.002 0.000 1.013 309 V HN 0.713 nan 8.190 nan 0.000 0.431 310 L N 0.000 121.233 121.223 0.016 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.851 54.840 0.019 0.000 0.813 310 L CB 0.000 42.074 42.059 0.024 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502