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 1rae_1_A 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 ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 2 N N -0.141 118.572 118.700 0.022 0.000 2.354 2 N HA 0.432 5.170 4.740 -0.003 0.000 0.246 2 N C -2.075 173.492 175.510 0.096 0.000 1.285 2 N CA -0.516 52.570 53.050 0.059 0.000 0.925 2 N CB 0.162 38.690 38.487 0.068 0.000 1.174 2 N HN 0.168 nan 8.380 nan 0.000 0.478 3 P HA -0.066 nan 4.420 nan 0.000 0.218 3 P C 0.683 178.027 177.300 0.073 0.000 1.149 3 P CA 1.178 64.317 63.100 0.066 0.000 0.817 3 P CB 0.165 31.894 31.700 0.049 0.000 0.785 4 L N -3.628 117.646 121.223 0.085 0.000 2.607 4 L HA 0.123 4.462 4.340 -0.003 0.000 0.228 4 L C 0.713 177.617 176.870 0.056 0.000 1.123 4 L CA -0.603 54.273 54.840 0.060 0.000 0.890 4 L CB -0.518 41.576 42.059 0.057 0.000 1.103 4 L HN -0.054 nan 8.230 nan 0.000 0.468 5 Y N 3.737 124.034 120.300 -0.005 0.000 2.865 5 Y HA -0.177 4.372 4.550 -0.003 0.000 0.338 5 Y C 1.113 176.994 175.900 -0.032 0.000 1.269 5 Y CA -0.392 57.701 58.100 -0.012 0.000 1.585 5 Y CB -0.094 38.362 38.460 -0.006 0.000 1.224 5 Y HN 0.367 nan 8.280 nan 0.000 0.554 6 Q N 2.531 121.819 119.800 -0.853 0.000 2.349 6 Q HA -0.343 3.995 4.340 -0.003 0.000 0.340 6 Q C -0.800 174.955 176.000 -0.409 0.000 1.268 6 Q CA 1.198 56.649 55.803 -0.587 0.000 1.017 6 Q CB -1.114 27.215 28.738 -0.681 0.000 1.258 6 Q HN 0.670 nan 8.270 nan 0.000 0.438 7 K N 0.642 120.869 120.400 -0.289 0.000 2.118 7 K HA 0.310 4.629 4.320 -0.003 0.000 0.254 7 K C -0.426 176.040 176.600 -0.222 0.000 0.961 7 K CA -0.859 55.291 56.287 -0.227 0.000 0.876 7 K CB 0.853 33.303 32.500 -0.084 0.000 1.077 7 K HN 0.261 nan 8.250 nan 0.000 0.440 8 H N 2.934 121.988 119.070 -0.027 0.000 2.582 8 H HA 0.199 4.753 4.556 -0.003 0.000 0.345 8 H C -0.121 175.213 175.328 0.009 0.000 1.104 8 H CA -0.080 55.961 56.048 -0.012 0.000 1.390 8 H CB 0.868 30.620 29.762 -0.017 0.000 1.461 8 H HN 0.302 nan 8.280 nan 0.000 0.551 9 I N 5.125 125.786 120.570 0.151 0.000 2.503 9 I HA 0.096 4.264 4.170 -0.003 0.000 0.277 9 I C 0.907 177.089 176.117 0.109 0.000 1.078 9 I CA 0.144 61.512 61.300 0.114 0.000 1.184 9 I CB 0.087 38.156 38.000 0.116 0.000 1.353 9 I HN 0.559 nan 8.210 nan 0.000 0.490 10 I N 1.920 122.544 120.570 0.089 0.000 3.443 10 I HA 0.090 4.258 4.170 -0.003 0.000 0.277 10 I C 0.963 177.122 176.117 0.069 0.000 1.169 10 I CA 0.558 61.897 61.300 0.065 0.000 1.419 10 I CB 0.547 38.564 38.000 0.030 0.000 1.331 10 I HN 0.451 nan 8.210 nan 0.000 0.458 11 S N -0.362 115.378 115.700 0.066 0.000 2.548 11 S HA 0.356 4.824 4.470 -0.003 0.000 0.286 11 S C 0.332 174.976 174.600 0.073 0.000 1.098 11 S CA -0.557 57.684 58.200 0.068 0.000 0.930 11 S CB 1.675 64.903 63.200 0.046 0.000 1.070 11 S HN 0.138 nan 8.310 nan 0.000 0.480 12 I N 4.237 124.856 120.570 0.083 0.000 2.756 12 I HA -0.010 4.158 4.170 -0.003 0.000 0.262 12 I C 2.017 178.173 176.117 0.064 0.000 1.225 12 I CA 1.167 62.516 61.300 0.082 0.000 1.472 12 I CB -0.571 37.485 38.000 0.093 0.000 1.094 12 I HN 0.806 nan 8.210 nan 0.000 0.454 13 N N 0.254 118.987 118.700 0.055 0.000 2.223 13 N HA -0.175 4.563 4.740 -0.003 0.000 0.185 13 N C 0.758 176.285 175.510 0.028 0.000 1.016 13 N CA 1.158 54.231 53.050 0.038 0.000 0.863 13 N CB 0.062 38.567 38.487 0.030 0.000 0.983 13 N HN 0.316 nan 8.380 nan 0.000 0.429 14 D N 0.366 120.786 120.400 0.033 0.000 2.363 14 D HA 0.087 4.726 4.640 -0.003 0.000 0.226 14 D C -0.124 176.197 176.300 0.034 0.000 1.020 14 D CA 0.475 54.493 54.000 0.030 0.000 0.892 14 D CB 0.219 41.040 40.800 0.036 0.000 0.900 14 D HN 0.271 nan 8.370 nan 0.000 0.531 15 L N 0.700 121.947 121.223 0.040 0.000 2.333 15 L HA 0.304 4.642 4.340 -0.003 0.000 0.280 15 L C 0.711 177.597 176.870 0.027 0.000 1.004 15 L CA -0.805 54.061 54.840 0.042 0.000 0.820 15 L CB 1.886 43.983 42.059 0.062 0.000 1.247 15 L HN -0.164 nan 8.230 nan 0.000 0.416 16 S N 2.229 117.937 115.700 0.013 0.000 2.617 16 S HA 0.192 4.660 4.470 -0.003 0.000 0.259 16 S C 1.167 175.747 174.600 -0.033 0.000 1.301 16 S CA -0.477 57.713 58.200 -0.017 0.000 0.984 16 S CB 0.895 64.085 63.200 -0.016 0.000 0.954 16 S HN 0.826 nan 8.310 nan 0.000 0.572 17 R N 0.281 120.710 120.500 -0.117 0.000 2.096 17 R HA -0.119 4.220 4.340 -0.003 0.000 0.235 17 R C 0.720 177.009 176.300 -0.018 0.000 1.127 17 R CA 1.783 57.757 56.100 -0.210 0.000 0.968 17 R CB -0.844 29.138 30.300 -0.529 0.000 0.861 17 R HN 0.597 nan 8.270 nan 0.000 0.440 18 D N 1.201 121.597 120.400 -0.006 0.000 2.117 18 D HA -0.129 4.509 4.640 -0.003 0.000 0.198 18 D C 1.433 177.773 176.300 0.067 0.000 0.982 18 D CA 1.240 55.265 54.000 0.042 0.000 0.828 18 D CB -0.331 40.482 40.800 0.023 0.000 0.967 18 D HN 0.311 nan 8.370 nan 0.000 0.464 19 D N 0.471 120.905 120.400 0.056 0.000 2.117 19 D HA -0.083 4.555 4.640 -0.003 0.000 0.197 19 D C 2.424 178.781 176.300 0.096 0.000 0.987 19 D CA 0.398 54.438 54.000 0.068 0.000 0.829 19 D CB -0.162 40.671 40.800 0.057 0.000 0.961 19 D HN 0.237 nan 8.370 nan 0.000 0.460 20 L N 1.056 122.354 121.223 0.124 0.000 2.079 20 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 20 L C 2.164 179.149 176.870 0.191 0.000 1.081 20 L CA 0.952 55.898 54.840 0.177 0.000 0.752 20 L CB -0.496 41.725 42.059 0.269 0.000 0.896 20 L HN 0.053 nan 8.230 nan 0.000 0.433 21 N N 0.033 118.855 118.700 0.204 0.000 2.270 21 N HA -0.142 4.597 4.740 -0.003 0.000 0.181 21 N C 1.882 177.465 175.510 0.121 0.000 1.016 21 N CA 0.929 54.087 53.050 0.180 0.000 0.870 21 N CB 0.032 38.631 38.487 0.186 0.000 0.979 21 N HN 0.201 nan 8.380 nan 0.000 0.431 22 L N 1.360 122.643 121.223 0.100 0.000 2.093 22 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 22 L C 2.061 178.972 176.870 0.069 0.000 1.085 22 L CA 1.205 56.090 54.840 0.075 0.000 0.755 22 L CB -0.466 41.632 42.059 0.065 0.000 0.904 22 L HN -0.155 nan 8.230 nan 0.000 0.435 23 V N -0.486 119.474 119.914 0.076 0.000 2.295 23 V HA -0.266 3.852 4.120 -0.003 0.000 0.246 23 V C 2.500 178.620 176.094 0.043 0.000 1.049 23 V CA 1.697 64.032 62.300 0.057 0.000 1.024 23 V CB -0.617 31.246 31.823 0.066 0.000 0.648 23 V HN 0.362 nan 8.190 nan 0.000 0.447 24 L N 0.310 121.589 121.223 0.092 0.000 2.201 24 L HA -0.032 4.306 4.340 -0.003 0.000 0.212 24 L C 2.522 179.473 176.870 0.135 0.000 1.105 24 L CA 1.958 56.885 54.840 0.146 0.000 0.775 24 L CB -1.232 40.961 42.059 0.223 0.000 0.913 24 L HN 0.282 nan 8.230 nan 0.000 0.440 25 A N -1.105 121.773 122.820 0.097 0.000 1.873 25 A HA -0.178 4.141 4.320 -0.003 0.000 0.215 25 A C 2.370 179.977 177.584 0.038 0.000 1.186 25 A CA 2.189 54.272 52.037 0.076 0.000 0.616 25 A CB -0.991 18.047 19.000 0.064 0.000 0.823 25 A HN 0.404 nan 8.150 nan 0.000 0.442 26 T N 0.678 115.243 114.554 0.019 0.000 2.684 26 T HA -0.081 4.268 4.350 -0.003 0.000 0.267 26 T C 2.207 176.880 174.700 -0.045 0.000 1.036 26 T CA 1.754 63.853 62.100 -0.002 0.000 1.148 26 T CB -0.599 68.273 68.868 0.008 0.000 0.863 26 T HN 0.608 nan 8.240 nan 0.000 0.436 27 A N 1.385 124.134 122.820 -0.119 0.000 1.986 27 A HA 0.074 4.393 4.320 -0.003 0.000 0.220 27 A C 2.573 179.976 177.584 -0.301 0.000 1.171 27 A CA 1.887 53.761 52.037 -0.271 0.000 0.640 27 A CB -0.959 17.680 19.000 -0.601 0.000 0.811 27 A HN 0.545 nan 8.150 nan 0.000 0.451 28 A N -0.565 122.182 122.820 -0.121 0.000 1.970 28 A HA -0.030 4.289 4.320 -0.003 0.000 0.216 28 A C 2.076 179.640 177.584 -0.034 0.000 1.170 28 A CA 1.504 53.564 52.037 0.039 0.000 0.645 28 A CB -0.256 18.860 19.000 0.194 0.000 0.816 28 A HN 0.538 nan 8.150 nan 0.000 0.447 29 K N -0.264 120.117 120.400 -0.031 0.000 2.062 29 K HA 0.089 4.407 4.320 -0.003 0.000 0.205 29 K C 1.739 178.310 176.600 -0.049 0.000 1.051 29 K CA 1.071 57.340 56.287 -0.030 0.000 0.941 29 K CB -0.301 32.194 32.500 -0.009 0.000 0.719 29 K HN 0.407 nan 8.250 nan 0.000 0.440 30 L N 1.220 122.417 121.223 -0.044 0.000 2.131 30 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 30 L C 2.579 179.393 176.870 -0.093 0.000 1.092 30 L CA 1.172 56.009 54.840 -0.005 0.000 0.759 30 L CB -0.299 41.803 42.059 0.072 0.000 0.903 30 L HN 0.175 nan 8.230 nan 0.000 0.435 31 K N 0.356 120.552 120.400 -0.341 0.000 2.026 31 K HA -0.179 4.139 4.320 -0.003 0.000 0.208 31 K C 2.169 178.540 176.600 -0.381 0.000 1.048 31 K CA 1.350 57.132 56.287 -0.842 0.000 0.929 31 K CB -0.073 31.837 32.500 -0.984 0.000 0.713 31 K HN 0.253 nan 8.250 nan 0.000 0.439 32 A N 1.140 123.841 122.820 -0.198 0.000 1.877 32 A HA -0.082 4.237 4.320 -0.003 0.000 0.216 32 A C 0.448 177.994 177.584 -0.064 0.000 1.186 32 A CA 1.289 53.264 52.037 -0.104 0.000 0.620 32 A CB -0.120 18.845 19.000 -0.058 0.000 0.822 32 A HN 0.371 nan 8.150 nan 0.000 0.443 33 N N 0.186 118.860 118.700 -0.045 0.000 2.609 33 N HA 0.354 5.092 4.740 -0.003 0.000 0.268 33 N C -3.221 172.288 175.510 -0.000 0.000 1.106 33 N CA -1.070 51.971 53.050 -0.016 0.000 0.823 33 N CB 1.332 39.814 38.487 -0.009 0.000 1.263 33 N HN 0.042 nan 8.380 nan 0.000 0.533 34 P HA 0.108 nan 4.420 nan 0.000 0.269 34 P C -0.462 176.858 177.300 0.034 0.000 1.209 34 P CA 0.117 63.242 63.100 0.043 0.000 0.776 34 P CB 0.748 32.483 31.700 0.058 0.000 0.876 35 Q N 2.730 122.554 119.800 0.040 0.000 2.965 35 Q HA 0.193 4.532 4.340 -0.003 0.000 0.288 35 Q C -1.699 174.318 176.000 0.029 0.000 0.974 35 Q CA -1.270 54.549 55.803 0.028 0.000 0.849 35 Q CB 0.896 29.648 28.738 0.023 0.000 1.280 35 Q HN 0.358 nan 8.270 nan 0.000 0.441 36 P HA -0.116 nan 4.420 nan 0.000 0.239 36 P C -0.211 177.098 177.300 0.015 0.000 1.184 36 P CA 0.927 64.045 63.100 0.029 0.000 0.760 36 P CB 0.413 32.131 31.700 0.030 0.000 0.884 37 E N -1.287 118.914 120.200 0.001 0.000 2.876 37 E HA 0.103 4.452 4.350 -0.003 0.000 0.208 37 E C 1.075 177.656 176.600 -0.031 0.000 0.981 37 E CA -0.279 56.107 56.400 -0.024 0.000 1.174 37 E CB 0.060 29.741 29.700 -0.030 0.000 1.047 37 E HN -0.025 nan 8.360 nan 0.000 0.477 38 L N 0.278 121.497 121.223 -0.007 0.000 2.056 38 L HA -0.046 4.292 4.340 -0.003 0.000 0.207 38 L C 1.193 178.061 176.870 -0.003 0.000 1.078 38 L CA 1.859 56.699 54.840 0.000 0.000 0.749 38 L CB 0.177 42.247 42.059 0.017 0.000 0.901 38 L HN 0.205 nan 8.230 nan 0.000 0.433 39 L N -0.247 120.974 121.223 -0.003 0.000 3.017 39 L HA 0.176 4.515 4.340 -0.003 0.000 0.255 39 L C 0.468 177.321 176.870 -0.028 0.000 1.247 39 L CA -0.291 54.551 54.840 0.004 0.000 1.038 39 L CB -0.199 41.875 42.059 0.024 0.000 1.380 39 L HN 0.078 nan 8.230 nan 0.000 0.548 40 K N 0.639 120.980 120.400 -0.098 0.000 2.511 40 K HA -0.063 4.255 4.320 -0.003 0.000 0.280 40 K C 0.229 176.654 176.600 -0.292 0.000 1.008 40 K CA 0.653 56.797 56.287 -0.237 0.000 1.050 40 K CB 0.067 32.352 32.500 -0.357 0.000 0.889 40 K HN 0.345 nan 8.250 nan 0.000 0.484 41 H N 0.082 119.175 119.070 0.038 0.000 3.428 41 H HA -0.152 4.403 4.556 -0.002 0.000 0.204 41 H C -0.533 174.816 175.328 0.036 0.000 1.078 41 H CA 0.685 56.754 56.048 0.034 0.000 1.183 41 H CB -0.558 29.222 29.762 0.031 0.000 1.132 41 H HN 0.465 nan 8.280 nan 0.000 0.323 42 K N 1.426 121.889 120.400 0.104 0.000 2.110 42 K HA 0.572 4.890 4.320 -0.003 0.000 0.263 42 K C 0.020 176.660 176.600 0.067 0.000 0.975 42 K CA -0.606 55.730 56.287 0.082 0.000 0.895 42 K CB 2.581 35.116 32.500 0.059 0.000 1.060 42 K HN -0.065 nan 8.250 nan 0.000 0.448 43 V N 4.095 124.045 119.914 0.059 0.000 2.409 43 V HA 0.332 4.451 4.120 -0.003 0.000 0.291 43 V C -0.190 175.924 176.094 0.033 0.000 1.020 43 V CA -0.886 61.443 62.300 0.047 0.000 0.848 43 V CB 1.294 33.150 31.823 0.056 0.000 0.990 43 V HN 0.549 nan 8.190 nan 0.000 0.430 44 I N 3.741 124.314 120.570 0.006 0.000 2.498 44 I HA 0.704 4.872 4.170 -0.003 0.000 0.301 44 I C 0.569 176.671 176.117 -0.025 0.000 0.984 44 I CA -0.088 61.203 61.300 -0.014 0.000 1.204 44 I CB 1.818 39.795 38.000 -0.039 0.000 1.362 44 I HN 0.682 nan 8.210 nan 0.000 0.471 45 A N 3.538 126.337 122.820 -0.035 0.000 2.276 45 A HA 0.601 4.919 4.320 -0.003 0.000 0.316 45 A C -0.064 177.433 177.584 -0.145 0.000 1.229 45 A CA -0.366 51.637 52.037 -0.057 0.000 0.851 45 A CB 0.754 19.741 19.000 -0.022 0.000 1.165 45 A HN 0.584 nan 8.150 nan 0.000 0.513 46 S N 2.148 117.744 115.700 -0.173 0.000 2.665 46 S HA 0.280 4.748 4.470 -0.003 0.000 0.230 46 S C -0.452 173.916 174.600 -0.387 0.000 1.326 46 S CA -0.504 57.596 58.200 -0.167 0.000 1.055 46 S CB -0.858 62.320 63.200 -0.037 0.000 1.178 46 S HN 0.698 nan 8.310 nan 0.000 0.489 47 C N 5.686 124.597 119.300 -0.649 0.000 2.262 47 C HA 0.367 4.825 4.460 -0.003 0.000 0.413 47 C C 0.016 174.359 174.990 -1.078 0.000 1.019 47 C CA -0.764 57.492 59.018 -1.271 0.000 1.320 47 C CB -2.464 24.769 27.740 -0.846 0.000 1.657 47 C HN 0.755 nan 8.230 nan 0.000 0.510 48 F N 2.430 121.886 119.950 -0.823 0.000 2.451 48 F HA 0.296 4.821 4.527 -0.003 0.000 0.356 48 F C 0.988 176.684 175.800 -0.174 0.000 1.178 48 F CA -0.866 56.937 58.000 -0.328 0.000 1.210 48 F CB -0.164 38.725 39.000 -0.183 0.000 1.504 48 F HN 0.511 nan 8.300 nan 0.000 0.598 49 F N 0.058 120.038 119.950 0.049 0.000 2.451 49 F HA -0.080 4.446 4.527 -0.003 0.000 0.299 49 F C 1.299 177.114 175.800 0.025 0.000 1.101 49 F CA 0.592 58.664 58.000 0.120 0.000 1.436 49 F CB -0.136 38.833 39.000 -0.052 0.000 1.074 49 F HN 0.288 nan 8.300 nan 0.000 0.553 50 E N 0.674 120.986 120.200 0.187 0.000 2.210 50 E HA 0.602 4.950 4.350 -0.003 0.000 0.266 50 E C -1.029 175.701 176.600 0.216 0.000 0.883 50 E CA -0.897 55.587 56.400 0.141 0.000 0.761 50 E CB 1.616 31.370 29.700 0.089 0.000 1.156 50 E HN 0.011 nan 8.360 nan 0.000 0.412 51 A N 2.967 125.884 122.820 0.162 0.000 2.331 51 A HA 0.459 4.777 4.320 -0.003 0.000 0.283 51 A C -0.336 177.329 177.584 0.134 0.000 1.142 51 A CA -0.314 51.813 52.037 0.149 0.000 0.812 51 A CB 1.109 20.157 19.000 0.079 0.000 1.074 51 A HN 0.384 nan 8.150 nan 0.000 0.497 52 S N 1.842 117.603 115.700 0.102 0.000 2.423 52 S HA 0.297 4.766 4.470 -0.003 0.000 0.213 52 S C 0.850 175.408 174.600 -0.070 0.000 1.131 52 S CA -0.001 58.238 58.200 0.065 0.000 1.155 52 S CB 0.238 63.547 63.200 0.182 0.000 1.202 52 S HN 0.712 nan 8.310 nan 0.000 0.441 53 T N 4.151 118.671 114.554 -0.057 0.000 2.607 53 T HA -0.155 4.194 4.350 -0.003 0.000 0.267 53 T C 1.895 176.552 174.700 -0.071 0.000 1.049 53 T CA 1.638 63.686 62.100 -0.086 0.000 1.162 53 T CB -0.199 68.644 68.868 -0.042 0.000 0.863 53 T HN 0.613 nan 8.240 nan 0.000 0.424 54 R N 0.251 120.745 120.500 -0.011 0.000 2.127 54 R HA -0.067 4.272 4.340 -0.003 0.000 0.238 54 R C 2.635 178.953 176.300 0.030 0.000 1.134 54 R CA 1.571 57.679 56.100 0.015 0.000 0.975 54 R CB -0.434 29.896 30.300 0.051 0.000 0.865 54 R HN 0.320 nan 8.270 nan 0.000 0.447 55 T N -0.133 114.459 114.554 0.063 0.000 2.937 55 T HA -0.021 4.327 4.350 -0.003 0.000 0.260 55 T C 1.680 176.451 174.700 0.118 0.000 1.051 55 T CA 0.612 62.822 62.100 0.183 0.000 1.141 55 T CB 0.037 69.123 68.868 0.362 0.000 0.879 55 T HN 0.242 nan 8.240 nan 0.000 0.459 56 R N 0.823 121.149 120.500 -0.290 0.000 2.062 56 R HA 0.059 4.398 4.340 -0.003 0.000 0.231 56 R C 2.310 178.499 176.300 -0.184 0.000 1.136 56 R CA 1.036 56.744 56.100 -0.654 0.000 0.948 56 R CB -0.397 29.242 30.300 -1.102 0.000 0.845 56 R HN 0.293 nan 8.270 nan 0.000 0.430 57 L N 0.423 121.568 121.223 -0.129 0.000 2.079 57 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 57 L C 2.621 179.494 176.870 0.004 0.000 1.081 57 L CA 1.557 56.371 54.840 -0.044 0.000 0.752 57 L CB -0.707 41.328 42.059 -0.040 0.000 0.896 57 L HN 0.355 nan 8.230 nan 0.000 0.433 58 S N -0.404 115.302 115.700 0.009 0.000 2.368 58 S HA -0.148 4.320 4.470 -0.003 0.000 0.224 58 S C 1.905 176.502 174.600 -0.005 0.000 1.029 58 S CA 1.047 59.228 58.200 -0.031 0.000 0.988 58 S CB -0.161 63.001 63.200 -0.064 0.000 0.838 58 S HN 0.258 nan 8.310 nan 0.000 0.462 59 F N 1.911 121.856 119.950 -0.008 0.000 2.084 59 F HA 0.073 4.598 4.527 -0.002 0.000 0.296 59 F C 2.524 178.304 175.800 -0.033 0.000 1.111 59 F CA 1.502 59.508 58.000 0.010 0.000 1.224 59 F CB -0.527 38.526 39.000 0.090 0.000 0.991 59 F HN 0.289 nan 8.300 nan 0.000 0.471 60 E N -0.988 119.312 120.200 0.168 0.000 2.106 60 E HA -0.162 4.187 4.350 -0.003 0.000 0.192 60 E C 2.068 178.679 176.600 0.018 0.000 0.984 60 E CA 1.674 58.082 56.400 0.013 0.000 0.806 60 E CB -0.294 29.409 29.700 0.006 0.000 0.750 60 E HN 0.329 nan 8.360 nan 0.000 0.458 61 T N 0.564 115.162 114.554 0.073 0.000 2.777 61 T HA -0.112 4.236 4.350 -0.003 0.000 0.266 61 T C 2.130 176.849 174.700 0.031 0.000 1.040 61 T CA 1.199 63.345 62.100 0.077 0.000 1.141 61 T CB -0.155 68.725 68.868 0.019 0.000 0.868 61 T HN 0.052 nan 8.240 nan 0.000 0.444 62 S N 1.508 117.207 115.700 -0.001 0.000 2.365 62 S HA -0.136 4.333 4.470 -0.003 0.000 0.225 62 S C 2.106 176.721 174.600 0.024 0.000 1.039 62 S CA 1.415 59.610 58.200 -0.008 0.000 1.033 62 S CB -0.442 62.757 63.200 -0.003 0.000 0.887 62 S HN 0.424 nan 8.310 nan 0.000 0.447 63 M N 0.468 120.074 119.600 0.010 0.000 2.065 63 M HA -0.138 4.340 4.480 -0.003 0.000 0.259 63 M C 2.159 178.425 176.300 -0.057 0.000 1.069 63 M CA 1.459 56.725 55.300 -0.056 0.000 1.110 63 M CB -0.578 31.920 32.600 -0.170 0.000 1.328 63 M HN 0.318 nan 8.290 nan 0.000 0.405 64 H N -0.060 119.030 119.070 0.033 0.000 2.428 64 H HA 0.044 4.599 4.556 -0.003 0.000 0.296 64 H C 1.976 177.313 175.328 0.015 0.000 1.062 64 H CA 1.057 57.117 56.048 0.020 0.000 1.350 64 H CB -0.217 29.552 29.762 0.013 0.000 1.403 64 H HN 0.335 nan 8.280 nan 0.000 0.533 65 R N 0.578 121.149 120.500 0.118 0.000 2.316 65 R HA 0.025 4.363 4.340 -0.003 0.000 0.202 65 R C 1.178 177.517 176.300 0.066 0.000 1.029 65 R CA 0.367 56.513 56.100 0.077 0.000 1.018 65 R CB 0.120 30.451 30.300 0.052 0.000 0.888 65 R HN 0.286 nan 8.270 nan 0.000 0.471 66 L N -0.574 120.685 121.223 0.060 0.000 2.769 66 L HA 0.266 4.604 4.340 -0.003 0.000 0.240 66 L C 0.944 177.836 176.870 0.038 0.000 1.163 66 L CA 0.075 54.942 54.840 0.045 0.000 0.962 66 L CB 0.690 42.773 42.059 0.040 0.000 1.258 66 L HN 0.289 nan 8.230 nan 0.000 0.513 67 G N 0.275 109.110 108.800 0.058 0.000 2.159 67 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.256 67 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.256 67 G C 0.416 175.351 174.900 0.057 0.000 0.977 67 G CA 0.130 45.261 45.100 0.052 0.000 0.652 67 G HN 0.495 nan 8.290 nan 0.000 0.531 68 A N -0.252 122.599 122.820 0.051 0.000 2.272 68 A HA 0.841 5.159 4.320 -0.003 0.000 0.275 68 A C 0.838 178.458 177.584 0.060 0.000 1.096 68 A CA 0.804 52.862 52.037 0.035 0.000 0.822 68 A CB 0.714 19.715 19.000 0.001 0.000 1.088 68 A HN 0.927 nan 8.150 nan 0.000 0.495 69 S N -1.465 114.268 115.700 0.055 0.000 2.672 69 S HA 0.614 5.082 4.470 -0.003 0.000 0.276 69 S C -0.604 174.001 174.600 0.009 0.000 1.207 69 S CA -0.427 57.819 58.200 0.077 0.000 1.002 69 S CB 1.292 64.541 63.200 0.081 0.000 0.998 69 S HN 0.644 nan 8.310 nan 0.000 0.542 70 V N 2.226 122.158 119.914 0.031 0.000 2.623 70 V HA 0.570 4.689 4.120 -0.003 0.000 0.304 70 V C -0.511 175.597 176.094 0.023 0.000 1.054 70 V CA -0.758 61.529 62.300 -0.021 0.000 0.882 70 V CB 1.607 33.378 31.823 -0.086 0.000 1.002 70 V HN 0.749 nan 8.190 nan 0.000 0.424 71 V N 1.456 121.379 119.914 0.015 0.000 2.960 71 V HA 1.166 5.284 4.120 -0.003 0.000 0.315 71 V C 0.209 176.312 176.094 0.014 0.000 1.087 71 V CA 0.193 62.514 62.300 0.035 0.000 0.982 71 V CB 1.457 33.312 31.823 0.054 0.000 1.039 71 V HN 1.411 nan 8.190 nan 0.000 0.437 72 G N 1.381 110.201 108.800 0.034 0.000 2.360 72 G HA2 0.662 4.621 3.960 -0.003 0.000 0.276 72 G HA3 0.662 4.621 3.960 -0.003 0.000 0.276 72 G C -1.416 173.514 174.900 0.050 0.000 1.256 72 G CA 0.091 45.147 45.100 -0.074 0.000 0.890 72 G HN 2.150 nan 8.290 nan 0.000 0.486 73 F N -2.362 117.573 119.950 -0.024 0.000 2.900 73 F HA 0.867 5.393 4.527 -0.002 0.000 0.321 73 F C -0.797 175.001 175.800 -0.003 0.000 1.160 73 F CA -0.785 57.195 58.000 -0.033 0.000 0.890 73 F CB 1.374 40.333 39.000 -0.069 0.000 1.334 73 F HN 1.022 nan 8.300 nan 0.000 0.459 74 S N 0.370 116.230 115.700 0.266 0.000 2.619 74 S HA 0.396 4.865 4.470 -0.003 0.000 0.280 74 S C -2.050 172.692 174.600 0.237 0.000 1.150 74 S CA -0.434 57.897 58.200 0.218 0.000 0.978 74 S CB 1.206 64.465 63.200 0.098 0.000 1.041 74 S HN 0.865 nan 8.310 nan 0.000 0.485 75 D N 3.475 124.019 120.400 0.239 0.000 2.622 75 D HA 0.277 4.916 4.640 -0.003 0.000 0.262 75 D C -0.442 175.922 176.300 0.105 0.000 1.189 75 D CA 0.016 54.108 54.000 0.154 0.000 0.985 75 D CB 0.544 41.445 40.800 0.168 0.000 0.994 75 D HN 0.311 nan 8.370 nan 0.000 0.513 76 S N 1.182 116.930 115.700 0.080 0.000 2.489 76 S HA 0.478 4.947 4.470 -0.003 0.000 0.277 76 S C 0.632 175.254 174.600 0.037 0.000 1.230 76 S CA -0.067 58.166 58.200 0.055 0.000 1.053 76 S CB 0.538 63.765 63.200 0.045 0.000 0.955 76 S HN 0.585 nan 8.310 nan 0.000 0.488 77 A N 4.369 127.206 122.820 0.027 0.000 2.189 77 A HA -0.197 4.121 4.320 -0.003 0.000 0.272 77 A C 0.640 178.230 177.584 0.010 0.000 1.349 77 A CA 1.601 53.647 52.037 0.015 0.000 0.778 77 A CB -1.881 17.126 19.000 0.011 0.000 1.088 77 A HN 0.923 nan 8.150 nan 0.000 0.351 78 N N -1.807 116.898 118.700 0.008 0.000 3.658 78 N HA 0.230 4.968 4.740 -0.003 0.000 0.353 78 N C -0.654 174.843 175.510 -0.022 0.000 1.513 78 N CA -0.220 52.828 53.050 -0.002 0.000 0.756 78 N CB 0.684 39.175 38.487 0.008 0.000 2.702 78 N HN 0.306 nan 8.380 nan 0.000 0.534 79 T N 1.378 115.907 114.554 -0.042 0.000 1.525 79 T HA -0.146 4.202 4.350 -0.003 0.000 0.707 79 T C 1.142 175.747 174.700 -0.158 0.000 0.997 79 T CA 0.872 62.910 62.100 -0.103 0.000 3.716 79 T CB -0.602 68.207 68.868 -0.099 0.000 1.813 79 T HN 0.552 nan 8.240 nan 0.000 0.351 80 S N 1.774 117.397 115.700 -0.129 0.000 2.511 80 S HA -0.192 4.276 4.470 -0.003 0.000 0.282 80 S C 1.131 175.662 174.600 -0.114 0.000 1.179 80 S CA 1.069 59.203 58.200 -0.110 0.000 1.125 80 S CB -0.220 62.925 63.200 -0.093 0.000 1.035 80 S HN 0.605 nan 8.310 nan 0.000 0.452 81 L N 0.574 121.684 121.223 -0.189 0.000 2.395 81 L HA 0.447 4.786 4.340 -0.003 0.000 0.269 81 L C 1.738 178.643 176.870 0.058 0.000 1.133 81 L CA 1.301 56.096 54.840 -0.075 0.000 0.812 81 L CB 0.319 42.319 42.059 -0.099 0.000 1.125 81 L HN 0.515 nan 8.230 nan 0.000 0.452 82 G N 2.760 111.586 108.800 0.043 0.000 3.206 82 G HA2 -0.407 3.552 3.960 -0.003 0.000 0.217 82 G HA3 -0.407 3.552 3.960 -0.003 0.000 0.217 82 G C 1.049 175.939 174.900 -0.016 0.000 1.350 82 G CA 1.040 46.143 45.100 0.006 0.000 0.836 82 G HN 0.821 nan 8.290 nan 0.000 0.548 83 K N -0.960 119.432 120.400 -0.013 0.000 11.017 83 K HA -0.402 3.916 4.320 -0.003 0.000 0.514 83 K C 0.375 176.962 176.600 -0.022 0.000 0.416 83 K CA 3.293 59.567 56.287 -0.022 0.000 1.853 83 K CB -1.119 31.365 32.500 -0.027 0.000 0.797 83 K HN 1.769 nan 8.250 nan 0.000 1.242 84 K N -1.648 118.737 120.400 -0.026 0.000 2.795 84 K HA 0.312 4.630 4.320 -0.003 0.000 0.303 84 K C -0.104 176.479 176.600 -0.029 0.000 1.196 84 K CA 1.150 57.422 56.287 -0.026 0.000 1.033 84 K CB 0.472 32.960 32.500 -0.021 0.000 1.375 84 K HN 0.971 nan 8.250 nan 0.000 0.420 85 G N 2.070 110.850 108.800 -0.033 0.000 2.347 85 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.247 85 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.247 85 G C -0.265 174.609 174.900 -0.043 0.000 1.037 85 G CA 0.413 45.492 45.100 -0.035 0.000 0.622 85 G HN 0.541 nan 8.290 nan 0.000 0.521 86 E N 2.957 123.131 120.200 -0.044 0.000 1.963 86 E HA 0.448 4.796 4.350 -0.003 0.000 0.274 86 E C 1.074 177.631 176.600 -0.073 0.000 1.061 86 E CA 0.460 56.829 56.400 -0.051 0.000 0.847 86 E CB -0.003 29.675 29.700 -0.037 0.000 1.083 86 E HN 0.602 nan 8.360 nan 0.000 0.402 87 T N 1.017 115.511 114.554 -0.100 0.000 2.906 87 T HA -0.055 4.293 4.350 -0.003 0.000 0.320 87 T C 1.475 176.070 174.700 -0.175 0.000 1.088 87 T CA -0.612 61.401 62.100 -0.145 0.000 1.120 87 T CB 0.760 69.513 68.868 -0.192 0.000 1.000 87 T HN 0.353 nan 8.240 nan 0.000 0.550 88 L N 2.546 123.646 121.223 -0.205 0.000 2.012 88 L HA 0.017 4.356 4.340 -0.003 0.000 0.210 88 L C 2.751 179.442 176.870 -0.300 0.000 1.073 88 L CA 2.394 57.093 54.840 -0.235 0.000 0.748 88 L CB -1.620 40.269 42.059 -0.284 0.000 0.891 88 L HN 0.948 nan 8.230 nan 0.000 0.431 89 A N -0.863 121.647 122.820 -0.517 0.000 1.958 89 A HA -0.280 4.039 4.320 -0.003 0.000 0.221 89 A C 1.968 179.183 177.584 -0.615 0.000 1.178 89 A CA 2.241 53.655 52.037 -1.037 0.000 0.642 89 A CB -0.894 17.075 19.000 -1.717 0.000 0.816 89 A HN 0.577 nan 8.150 nan 0.000 0.453 90 D N -1.455 118.731 120.400 -0.356 0.000 2.289 90 D HA 0.001 4.640 4.640 -0.003 0.000 0.207 90 D C 1.980 178.209 176.300 -0.118 0.000 0.966 90 D CA 1.361 55.245 54.000 -0.193 0.000 0.868 90 D CB -0.326 40.391 40.800 -0.139 0.000 0.943 90 D HN 0.415 nan 8.370 nan 0.000 0.514 91 T N 1.189 115.687 114.554 -0.092 0.000 2.701 91 T HA -0.078 4.271 4.350 -0.003 0.000 0.263 91 T C 1.935 176.630 174.700 -0.008 0.000 1.040 91 T CA 0.477 62.575 62.100 -0.004 0.000 1.147 91 T CB 0.071 68.997 68.868 0.097 0.000 0.865 91 T HN 0.052 nan 8.240 nan 0.000 0.426 92 I N 1.909 122.471 120.570 -0.014 0.000 2.113 92 I HA -0.120 4.048 4.170 -0.003 0.000 0.238 92 I C 2.679 178.791 176.117 -0.007 0.000 1.070 92 I CA 1.256 62.566 61.300 0.017 0.000 1.332 92 I CB -1.700 36.333 38.000 0.054 0.000 1.044 92 I HN 0.179 nan 8.210 nan 0.000 0.402 93 S N 0.783 116.482 115.700 -0.001 0.000 2.380 93 S HA -0.163 4.305 4.470 -0.003 0.000 0.229 93 S C 2.210 176.772 174.600 -0.065 0.000 1.043 93 S CA 1.535 59.745 58.200 0.016 0.000 1.038 93 S CB -0.518 62.697 63.200 0.025 0.000 0.872 93 S HN 0.291 nan 8.310 nan 0.000 0.456 94 V N 1.344 121.182 119.914 -0.127 0.000 2.346 94 V HA -0.010 4.108 4.120 -0.003 0.000 0.244 94 V C 2.028 177.813 176.094 -0.516 0.000 1.037 94 V CA 1.250 63.399 62.300 -0.251 0.000 1.029 94 V CB -0.479 31.216 31.823 -0.213 0.000 0.663 94 V HN 0.428 nan 8.190 nan 0.000 0.454 95 I N 1.231 121.551 120.570 -0.416 0.000 2.493 95 I HA -0.158 4.010 4.170 -0.003 0.000 0.254 95 I C 2.245 178.211 176.117 -0.251 0.000 1.160 95 I CA 1.524 62.540 61.300 -0.472 0.000 1.445 95 I CB -0.253 37.683 38.000 -0.107 0.000 1.086 95 I HN 0.436 nan 8.210 nan 0.000 0.433 96 S N -0.731 114.894 115.700 -0.126 0.000 2.660 96 S HA -0.062 4.406 4.470 -0.003 0.000 0.228 96 S C 1.632 176.220 174.600 -0.019 0.000 0.966 96 S CA 0.814 58.995 58.200 -0.031 0.000 0.940 96 S CB -0.867 62.340 63.200 0.010 0.000 0.773 96 S HN 0.569 nan 8.310 nan 0.000 0.535 97 T N -2.595 111.917 114.554 -0.070 0.000 3.037 97 T HA 0.197 4.546 4.350 -0.003 0.000 0.251 97 T C 1.209 176.025 174.700 0.193 0.000 1.079 97 T CA -0.087 62.037 62.100 0.039 0.000 1.067 97 T CB -0.383 68.511 68.868 0.044 0.000 0.948 97 T HN 0.385 nan 8.240 nan 0.000 0.496 98 Y N 2.470 122.792 120.300 0.038 0.000 2.343 98 Y HA 0.434 4.983 4.550 -0.003 0.000 0.294 98 Y C 1.544 177.463 175.900 0.032 0.000 1.122 98 Y CA -0.985 57.136 58.100 0.034 0.000 1.173 98 Y CB -0.715 37.768 38.460 0.038 0.000 1.077 98 Y HN 0.273 nan 8.280 nan 0.000 0.542 99 V N -2.312 117.723 119.914 0.201 0.000 3.177 99 V HA 0.474 4.592 4.120 -0.003 0.000 0.319 99 V C 0.346 176.487 176.094 0.079 0.000 1.125 99 V CA -0.745 61.629 62.300 0.123 0.000 1.029 99 V CB 1.933 33.819 31.823 0.105 0.000 1.119 99 V HN -0.001 nan 8.190 nan 0.000 0.452 100 D N 0.588 121.023 120.400 0.059 0.000 2.392 100 D HA 0.488 5.127 4.640 -0.003 0.000 0.206 100 D C 0.550 176.865 176.300 0.026 0.000 1.046 100 D CA 1.379 55.405 54.000 0.044 0.000 0.865 100 D CB 1.303 42.132 40.800 0.047 0.000 0.969 100 D HN 0.948 nan 8.370 nan 0.000 0.509 101 A N 0.333 123.165 122.820 0.020 0.000 2.604 101 A HA 0.658 4.977 4.320 -0.003 0.000 0.295 101 A C -1.567 176.013 177.584 -0.007 0.000 1.067 101 A CA -0.594 51.447 52.037 0.007 0.000 0.683 101 A CB 1.334 20.337 19.000 0.003 0.000 1.281 101 A HN 0.006 nan 8.150 nan 0.000 0.407 102 I N 1.586 122.147 120.570 -0.015 0.000 2.439 102 I HA 0.384 4.552 4.170 -0.003 0.000 0.285 102 I C -0.854 175.199 176.117 -0.107 0.000 1.021 102 I CA -0.896 60.373 61.300 -0.051 0.000 1.091 102 I CB 1.912 39.904 38.000 -0.013 0.000 1.242 102 I HN 0.330 nan 8.210 nan 0.000 0.439 103 V N 7.648 127.433 119.914 -0.215 0.000 2.407 103 V HA 0.510 4.629 4.120 -0.003 0.000 0.278 103 V C 0.108 175.959 176.094 -0.406 0.000 1.037 103 V CA -0.341 61.739 62.300 -0.368 0.000 0.900 103 V CB 1.431 32.842 31.823 -0.687 0.000 0.983 103 V HN 0.742 nan 8.190 nan 0.000 0.459 104 M N 4.552 123.938 119.600 -0.358 0.000 2.501 104 M HA 0.734 5.212 4.480 -0.003 0.000 0.293 104 M C -1.006 175.058 176.300 -0.393 0.000 1.192 104 M CA -0.814 54.256 55.300 -0.384 0.000 0.886 104 M CB 2.652 35.218 32.600 -0.055 0.000 1.710 104 M HN 0.455 nan 8.290 nan 0.000 0.457 105 R N 1.409 121.605 120.500 -0.507 0.000 2.561 105 R HA 0.611 4.950 4.340 -0.003 0.000 0.297 105 R C -2.069 174.260 176.300 0.048 0.000 0.969 105 R CA -0.456 55.478 56.100 -0.277 0.000 0.879 105 R CB 1.782 31.843 30.300 -0.400 0.000 1.178 105 R HN 1.034 nan 8.270 nan 0.000 0.445 106 H N 3.942 123.008 119.070 -0.006 0.000 2.930 106 H HA 0.331 4.885 4.556 -0.003 0.000 0.371 106 H C -1.948 173.380 175.328 -0.001 0.000 1.169 106 H CA -1.805 54.265 56.048 0.036 0.000 1.157 106 H CB 2.699 32.428 29.762 -0.054 0.000 1.789 106 H HN 0.363 nan 8.280 nan 0.000 0.547 107 P HA -0.057 nan 4.420 nan 0.000 0.237 107 P C -0.452 176.942 177.300 0.156 0.000 1.178 107 P CA 0.717 63.859 63.100 0.071 0.000 0.766 107 P CB 0.730 32.418 31.700 -0.021 0.000 0.876 108 Q N 0.198 120.194 119.800 0.327 0.000 2.306 108 Q HA 0.297 4.636 4.340 -0.003 0.000 0.265 108 Q C -0.477 175.547 176.000 0.039 0.000 1.022 108 Q CA -0.801 55.076 55.803 0.123 0.000 0.853 108 Q CB 1.474 30.270 28.738 0.096 0.000 1.327 108 Q HN -0.039 nan 8.270 nan 0.000 0.449 109 E N -0.045 120.161 120.200 0.011 0.000 2.383 109 E HA 0.299 4.648 4.350 -0.003 0.000 0.264 109 E C 0.784 177.356 176.600 -0.047 0.000 1.050 109 E CA 1.056 57.453 56.400 -0.006 0.000 0.896 109 E CB 0.532 30.237 29.700 0.009 0.000 0.982 109 E HN 0.824 nan 8.360 nan 0.000 0.424 110 G N 1.501 110.270 108.800 -0.052 0.000 2.184 110 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.264 110 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.264 110 G C 1.181 176.004 174.900 -0.129 0.000 0.975 110 G CA 0.782 45.838 45.100 -0.073 0.000 0.642 110 G HN 0.679 nan 8.290 nan 0.000 0.536 111 A N 0.267 122.958 122.820 -0.215 0.000 1.940 111 A HA 0.314 4.632 4.320 -0.003 0.000 0.219 111 A C 2.820 180.262 177.584 -0.236 0.000 1.176 111 A CA 2.767 54.579 52.037 -0.375 0.000 0.631 111 A CB -0.793 17.715 19.000 -0.819 0.000 0.814 111 A HN 1.818 nan 8.150 nan 0.000 0.446 112 A N -0.441 122.292 122.820 -0.145 0.000 1.930 112 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 112 A C 2.203 179.729 177.584 -0.097 0.000 1.175 112 A CA 1.677 53.658 52.037 -0.092 0.000 0.627 112 A CB -0.415 18.556 19.000 -0.049 0.000 0.815 112 A HN 0.548 nan 8.150 nan 0.000 0.443 113 R N -0.526 119.920 120.500 -0.090 0.000 2.075 113 R HA -0.041 4.298 4.340 -0.003 0.000 0.232 113 R C 2.052 178.298 176.300 -0.090 0.000 1.126 113 R CA 1.468 57.511 56.100 -0.095 0.000 0.963 113 R CB -0.468 29.790 30.300 -0.070 0.000 0.858 113 R HN 0.486 nan 8.270 nan 0.000 0.435 114 L N 0.335 121.522 121.223 -0.061 0.000 2.012 114 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 114 L C 2.334 179.263 176.870 0.098 0.000 1.073 114 L CA 1.949 56.803 54.840 0.024 0.000 0.748 114 L CB -0.488 41.574 42.059 0.004 0.000 0.891 114 L HN 0.331 nan 8.230 nan 0.000 0.431 115 A N -1.093 121.739 122.820 0.020 0.000 1.873 115 A HA -0.304 4.015 4.320 -0.003 0.000 0.218 115 A C 2.265 179.842 177.584 -0.011 0.000 1.193 115 A CA 2.612 54.678 52.037 0.049 0.000 0.629 115 A CB -1.446 17.543 19.000 -0.019 0.000 0.826 115 A HN 0.504 nan 8.150 nan 0.000 0.447 116 T N 0.245 114.685 114.554 -0.191 0.000 2.795 116 T HA -0.213 4.135 4.350 -0.003 0.000 0.266 116 T C 1.349 175.884 174.700 -0.275 0.000 1.056 116 T CA 1.990 63.829 62.100 -0.434 0.000 1.141 116 T CB -0.428 68.123 68.868 -0.529 0.000 0.840 116 T HN 0.748 nan 8.240 nan 0.000 0.493 117 E N -1.158 118.893 120.200 -0.249 0.000 2.479 117 E HA 0.115 4.464 4.350 -0.003 0.000 0.193 117 E C 0.694 176.866 176.600 -0.713 0.000 1.049 117 E CA 0.285 56.410 56.400 -0.459 0.000 0.870 117 E CB 0.230 29.572 29.700 -0.597 0.000 0.944 117 E HN 0.537 nan 8.360 nan 0.000 0.492 118 F N -0.435 119.476 119.950 -0.066 0.000 2.834 118 F HA 0.049 4.574 4.527 -0.003 0.000 0.332 118 F C 2.004 177.784 175.800 -0.033 0.000 1.056 118 F CA 0.040 58.012 58.000 -0.047 0.000 1.178 118 F CB 0.520 39.487 39.000 -0.055 0.000 1.037 118 F HN -0.097 nan 8.300 nan 0.000 0.580 119 S N -0.402 115.349 115.700 0.085 0.000 2.660 119 S HA 0.375 4.844 4.470 -0.003 0.000 0.228 119 S C 1.668 176.307 174.600 0.065 0.000 0.966 119 S CA 0.444 58.692 58.200 0.079 0.000 0.940 119 S CB -0.944 62.310 63.200 0.091 0.000 0.773 119 S HN 0.609 nan 8.310 nan 0.000 0.535 120 G N 3.349 112.174 108.800 0.042 0.000 2.574 120 G HA2 -0.404 3.555 3.960 -0.003 0.000 0.301 120 G HA3 -0.404 3.555 3.960 -0.003 0.000 0.301 120 G C 0.170 175.091 174.900 0.035 0.000 1.166 120 G CA 0.333 45.450 45.100 0.028 0.000 0.971 120 G HN 0.889 nan 8.290 nan 0.000 0.542 121 N N 0.176 118.889 118.700 0.022 0.000 2.338 121 N HA 0.434 5.172 4.740 -0.003 0.000 0.251 121 N C -0.226 175.274 175.510 -0.017 0.000 1.199 121 N CA 0.263 53.310 53.050 -0.004 0.000 0.879 121 N CB 0.915 39.386 38.487 -0.026 0.000 1.159 121 N HN 0.618 nan 8.380 nan 0.000 0.514 122 V N 1.756 121.689 119.914 0.031 0.000 2.461 122 V HA 0.350 4.468 4.120 -0.003 0.000 0.275 122 V C -2.089 174.043 176.094 0.064 0.000 1.047 122 V CA -1.540 60.776 62.300 0.026 0.000 0.955 122 V CB 1.343 33.191 31.823 0.042 0.000 0.988 122 V HN 0.103 nan 8.190 nan 0.000 0.471 123 P HA 0.225 nan 4.420 nan 0.000 0.271 123 P C -0.798 176.591 177.300 0.149 0.000 1.216 123 P CA 0.039 63.115 63.100 -0.039 0.000 0.776 123 P CB 0.861 32.475 31.700 -0.143 0.000 0.881 124 V N 1.882 122.010 119.914 0.357 0.000 2.680 124 V HA 0.669 4.787 4.120 -0.003 0.000 0.309 124 V C -1.111 175.058 176.094 0.124 0.000 1.052 124 V CA -0.920 61.468 62.300 0.145 0.000 0.908 124 V CB 1.502 33.355 31.823 0.050 0.000 1.001 124 V HN 0.181 nan 8.190 nan 0.000 0.431 125 L N 3.860 125.110 121.223 0.045 0.000 2.341 125 L HA 0.557 4.896 4.340 -0.003 0.000 0.278 125 L C -0.080 176.807 176.870 0.029 0.000 1.005 125 L CA -0.374 54.506 54.840 0.068 0.000 0.818 125 L CB 1.710 43.826 42.059 0.096 0.000 1.259 125 L HN 0.774 nan 8.230 nan 0.000 0.418 126 N N 1.779 120.526 118.700 0.079 0.000 2.422 126 N HA 0.399 5.138 4.740 -0.003 0.000 0.264 126 N C 0.256 175.858 175.510 0.152 0.000 1.063 126 N CA 0.016 53.105 53.050 0.066 0.000 0.959 126 N CB 1.817 40.347 38.487 0.072 0.000 1.087 126 N HN 0.719 nan 8.380 nan 0.000 0.483 127 A N 2.190 125.044 122.820 0.057 0.000 2.387 127 A HA 0.543 4.861 4.320 -0.003 0.000 0.234 127 A C 0.597 178.138 177.584 -0.071 0.000 1.253 127 A CA 0.350 52.488 52.037 0.169 0.000 0.894 127 A CB -0.514 18.518 19.000 0.054 0.000 0.963 127 A HN 0.821 nan 8.150 nan 0.000 0.508 128 G N 0.652 109.391 108.800 -0.100 0.000 2.326 128 G HA2 0.397 4.356 3.960 -0.003 0.000 0.299 128 G HA3 0.397 4.356 3.960 -0.003 0.000 0.299 128 G C -1.902 172.971 174.900 -0.046 0.000 1.643 128 G CA -0.193 44.800 45.100 -0.179 0.000 0.916 128 G HN 0.478 nan 8.290 nan 0.000 0.700 129 D N 1.259 121.658 120.400 -0.001 0.000 2.346 129 D HA 0.595 5.234 4.640 -0.003 0.000 0.255 129 D C 1.084 177.408 176.300 0.041 0.000 1.276 129 D CA 0.601 54.618 54.000 0.028 0.000 0.941 129 D CB 0.634 41.435 40.800 0.002 0.000 1.199 129 D HN 1.955 nan 8.370 nan 0.000 0.537 130 G N 2.639 111.471 108.800 0.053 0.000 2.583 130 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.292 130 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.292 130 G C 0.664 175.598 174.900 0.056 0.000 1.203 130 G CA 0.646 45.778 45.100 0.053 0.000 0.987 130 G HN 1.270 nan 8.290 nan 0.000 0.554 131 S N 0.695 116.438 115.700 0.072 0.000 2.583 131 S HA 0.321 4.790 4.470 -0.003 0.000 0.239 131 S C 1.111 175.787 174.600 0.126 0.000 0.966 131 S CA 0.913 59.176 58.200 0.104 0.000 0.973 131 S CB 0.533 63.813 63.200 0.133 0.000 0.794 131 S HN 0.881 nan 8.310 nan 0.000 0.463 132 N N 1.576 120.335 118.700 0.098 0.000 2.349 132 N HA 0.100 4.838 4.740 -0.003 0.000 0.202 132 N C 0.083 175.669 175.510 0.125 0.000 1.041 132 N CA 1.008 54.120 53.050 0.102 0.000 0.970 132 N CB 0.156 38.677 38.487 0.057 0.000 1.173 132 N HN 0.240 nan 8.380 nan 0.000 0.493 133 Q N -0.912 118.955 119.800 0.111 0.000 2.423 133 Q HA 0.255 4.593 4.340 -0.003 0.000 0.278 133 Q C -1.361 174.753 176.000 0.190 0.000 1.097 133 Q CA -0.469 55.419 55.803 0.141 0.000 0.809 133 Q CB 1.814 30.620 28.738 0.113 0.000 1.391 133 Q HN 0.541 nan 8.270 nan 0.000 0.428 134 H N 1.185 120.316 119.070 0.103 0.000 2.803 134 H HA 0.277 4.832 4.556 -0.002 0.000 0.219 134 H C -2.253 173.147 175.328 0.120 0.000 1.379 134 H CA -1.872 54.247 56.048 0.118 0.000 1.415 134 H CB 0.529 30.364 29.762 0.121 0.000 1.943 134 H HN 0.242 nan 8.280 nan 0.000 0.569 135 P HA -0.159 nan 4.420 nan 0.000 0.216 135 P C 1.548 178.910 177.300 0.103 0.000 1.150 135 P CA 2.208 65.393 63.100 0.143 0.000 0.843 135 P CB 0.145 31.930 31.700 0.142 0.000 0.787 136 T N -3.687 110.942 114.554 0.124 0.000 3.007 136 T HA -0.144 4.204 4.350 -0.003 0.000 0.270 136 T C 1.932 176.591 174.700 -0.068 0.000 1.107 136 T CA 0.934 63.055 62.100 0.035 0.000 1.118 136 T CB -0.667 68.229 68.868 0.046 0.000 0.889 136 T HN 0.046 nan 8.240 nan 0.000 0.506 137 Q N 1.627 121.304 119.800 -0.204 0.000 2.049 137 Q HA -0.016 4.322 4.340 -0.003 0.000 0.198 137 Q C 2.330 178.310 176.000 -0.034 0.000 0.971 137 Q CA 1.963 57.630 55.803 -0.226 0.000 0.833 137 Q CB -0.943 27.479 28.738 -0.526 0.000 0.896 137 Q HN 0.535 nan 8.270 nan 0.000 0.434 138 T N 1.147 115.699 114.554 -0.004 0.000 2.746 138 T HA -0.109 4.240 4.350 -0.003 0.000 0.267 138 T C 1.713 176.458 174.700 0.076 0.000 1.039 138 T CA 1.390 63.521 62.100 0.051 0.000 1.142 138 T CB -0.300 68.607 68.868 0.066 0.000 0.866 138 T HN 0.220 nan 8.240 nan 0.000 0.444 139 L N 0.823 122.090 121.223 0.075 0.000 2.079 139 L HA -0.091 4.247 4.340 -0.003 0.000 0.210 139 L C 2.382 179.330 176.870 0.131 0.000 1.081 139 L CA 1.072 55.971 54.840 0.098 0.000 0.752 139 L CB -0.686 41.417 42.059 0.073 0.000 0.896 139 L HN 0.346 nan 8.230 nan 0.000 0.433 140 L N -3.813 117.476 121.223 0.110 0.000 2.341 140 L HA 0.058 4.397 4.340 -0.003 0.000 0.214 140 L C 1.691 178.686 176.870 0.209 0.000 1.115 140 L CA 1.231 56.180 54.840 0.181 0.000 0.820 140 L CB -0.685 41.443 42.059 0.115 0.000 0.944 140 L HN -0.024 nan 8.230 nan 0.000 0.452 141 D N 0.934 121.430 120.400 0.160 0.000 2.103 141 D HA -0.084 4.554 4.640 -0.003 0.000 0.199 141 D C 2.343 178.714 176.300 0.118 0.000 0.978 141 D CA 1.603 55.703 54.000 0.167 0.000 0.829 141 D CB -0.259 40.625 40.800 0.140 0.000 0.981 141 D HN 0.380 nan 8.370 nan 0.000 0.464 142 L N -0.078 121.203 121.223 0.096 0.000 2.017 142 L HA -0.167 4.172 4.340 -0.003 0.000 0.208 142 L C 2.392 179.303 176.870 0.069 0.000 1.073 142 L CA 0.780 55.649 54.840 0.048 0.000 0.745 142 L CB -0.425 41.667 42.059 0.056 0.000 0.894 142 L HN -0.038 nan 8.230 nan 0.000 0.432 143 F N 1.023 120.996 119.950 0.038 0.000 2.126 143 F HA -0.257 4.269 4.527 -0.002 0.000 0.299 143 F C 2.497 178.339 175.800 0.071 0.000 1.096 143 F CA 2.072 60.103 58.000 0.053 0.000 1.255 143 F CB -0.637 38.416 39.000 0.087 0.000 0.997 143 F HN -0.026 nan 8.300 nan 0.000 0.479 144 T N 1.005 115.540 114.554 -0.032 0.000 2.821 144 T HA -0.114 4.234 4.350 -0.003 0.000 0.267 144 T C 2.189 176.829 174.700 -0.100 0.000 1.046 144 T CA 1.675 63.754 62.100 -0.035 0.000 1.139 144 T CB -0.340 68.643 68.868 0.192 0.000 0.871 144 T HN 0.256 nan 8.240 nan 0.000 0.454 145 I N 0.727 121.252 120.570 -0.074 0.000 2.233 145 I HA -0.159 4.010 4.170 -0.003 0.000 0.243 145 I C 2.828 178.841 176.117 -0.175 0.000 1.093 145 I CA 1.197 62.431 61.300 -0.109 0.000 1.380 145 I CB -0.351 37.604 38.000 -0.074 0.000 1.067 145 I HN 0.239 nan 8.210 nan 0.000 0.413 146 Q N 1.010 120.695 119.800 -0.192 0.000 2.020 146 Q HA -0.298 4.041 4.340 -0.003 0.000 0.202 146 Q C 2.183 178.040 176.000 -0.238 0.000 0.982 146 Q CA 2.171 57.852 55.803 -0.203 0.000 0.838 146 Q CB -0.087 28.554 28.738 -0.161 0.000 0.899 146 Q HN 0.494 nan 8.270 nan 0.000 0.423 147 E N -0.717 119.268 120.200 -0.358 0.000 2.153 147 E HA -0.181 4.168 4.350 -0.003 0.000 0.194 147 E C 1.649 178.097 176.600 -0.253 0.000 0.988 147 E CA 1.734 57.933 56.400 -0.336 0.000 0.811 147 E CB 0.015 29.393 29.700 -0.535 0.000 0.746 147 E HN 0.538 nan 8.360 nan 0.000 0.466 148 T N -1.779 112.604 114.554 -0.285 0.000 2.939 148 T HA 0.004 4.353 4.350 -0.003 0.000 0.254 148 T C 1.804 176.344 174.700 -0.267 0.000 1.041 148 T CA 0.285 62.172 62.100 -0.354 0.000 1.142 148 T CB 0.075 68.621 68.868 -0.537 0.000 0.874 148 T HN 0.030 nan 8.240 nan 0.000 0.452 149 Q N 0.878 120.548 119.800 -0.217 0.000 2.354 149 Q HA 0.290 4.629 4.340 -0.003 0.000 0.203 149 Q C 2.072 177.985 176.000 -0.145 0.000 0.933 149 Q CA 0.982 56.682 55.803 -0.170 0.000 0.901 149 Q CB -0.086 28.561 28.738 -0.153 0.000 1.007 149 Q HN 0.789 nan 8.270 nan 0.000 0.495 150 G N 1.959 110.672 108.800 -0.146 0.000 2.225 150 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.254 150 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.254 150 G C 0.308 175.142 174.900 -0.110 0.000 0.988 150 G CA 0.486 45.516 45.100 -0.117 0.000 0.625 150 G HN 0.440 nan 8.290 nan 0.000 0.527 151 R N -1.340 119.081 120.500 -0.132 0.000 2.752 151 R HA 0.766 5.105 4.340 -0.003 0.000 0.271 151 R C -0.216 175.965 176.300 -0.199 0.000 1.026 151 R CA -1.042 54.974 56.100 -0.139 0.000 0.901 151 R CB 0.391 30.626 30.300 -0.110 0.000 1.243 151 R HN 0.173 nan 8.270 nan 0.000 0.463 152 L N 0.499 121.556 121.223 -0.276 0.000 3.014 152 L HA 0.366 4.704 4.340 -0.003 0.000 0.263 152 L C -1.004 175.704 176.870 -0.271 0.000 1.207 152 L CA -0.013 54.577 54.840 -0.417 0.000 1.017 152 L CB 0.226 41.715 42.059 -0.951 0.000 1.360 152 L HN 0.689 nan 8.230 nan 0.000 0.560 153 D N -1.298 119.025 120.400 -0.129 0.000 2.490 153 D HA 0.335 4.974 4.640 -0.003 0.000 0.232 153 D C -0.216 176.027 176.300 -0.095 0.000 1.053 153 D CA -0.717 53.264 54.000 -0.032 0.000 0.914 153 D CB 0.757 41.577 40.800 0.033 0.000 1.431 153 D HN -0.149 nan 8.370 nan 0.000 0.483 154 N N 0.297 118.930 118.700 -0.112 0.000 2.738 154 N HA -0.167 4.571 4.740 -0.003 0.000 0.249 154 N C -1.231 174.117 175.510 -0.270 0.000 1.047 154 N CA 0.595 53.537 53.050 -0.179 0.000 0.707 154 N CB -1.026 37.377 38.487 -0.141 0.000 0.937 154 N HN 0.437 nan 8.380 nan 0.000 0.545 155 L N -0.055 120.998 121.223 -0.283 0.000 2.334 155 L HA 0.398 4.737 4.340 -0.003 0.000 0.270 155 L C 0.446 177.113 176.870 -0.338 0.000 1.018 155 L CA -0.729 53.937 54.840 -0.290 0.000 0.811 155 L CB 1.254 43.191 42.059 -0.203 0.000 1.271 155 L HN 0.156 nan 8.230 nan 0.000 0.443 156 H N 0.901 119.902 119.070 -0.114 0.000 2.673 156 H HA 0.385 4.939 4.556 -0.003 0.000 0.293 156 H C -0.927 174.402 175.328 0.001 0.000 1.065 156 H CA -0.560 55.460 56.048 -0.048 0.000 1.236 156 H CB 1.339 31.181 29.762 0.133 0.000 1.389 156 H HN 0.128 nan 8.280 nan 0.000 0.481 157 V N 2.974 122.889 119.914 0.001 0.000 2.370 157 V HA 0.496 4.614 4.120 -0.003 0.000 0.283 157 V C 0.117 176.352 176.094 0.236 0.000 1.023 157 V CA -0.675 61.666 62.300 0.068 0.000 0.857 157 V CB 1.207 33.005 31.823 -0.042 0.000 0.985 157 V HN 0.844 nan 8.190 nan 0.000 0.443 158 A N 6.582 129.555 122.820 0.254 0.000 2.276 158 A HA 0.850 5.169 4.320 -0.003 0.000 0.316 158 A C -0.453 177.295 177.584 0.274 0.000 1.229 158 A CA -0.480 51.719 52.037 0.271 0.000 0.851 158 A CB 0.678 19.751 19.000 0.122 0.000 1.165 158 A HN 0.819 nan 8.150 nan 0.000 0.513 159 M N 2.781 122.583 119.600 0.336 0.000 2.294 159 M HA 0.549 5.027 4.480 -0.003 0.000 0.335 159 M C -1.170 175.298 176.300 0.279 0.000 1.079 159 M CA -0.303 55.209 55.300 0.355 0.000 0.982 159 M CB 2.021 34.884 32.600 0.439 0.000 1.651 159 M HN 0.437 nan 8.290 nan 0.000 0.437 160 V N 2.486 122.518 119.914 0.197 0.000 2.925 160 V HA 0.992 5.110 4.120 -0.003 0.000 0.311 160 V C 0.267 176.418 176.094 0.096 0.000 1.104 160 V CA -0.067 62.306 62.300 0.123 0.000 0.954 160 V CB 1.340 33.213 31.823 0.084 0.000 1.022 160 V HN 1.092 nan 8.190 nan 0.000 0.427 161 G N 3.118 111.989 108.800 0.118 0.000 2.456 161 G HA2 -0.093 3.866 3.960 -0.003 0.000 0.204 161 G HA3 -0.093 3.866 3.960 -0.003 0.000 0.204 161 G C -0.868 174.085 174.900 0.088 0.000 1.193 161 G CA 0.069 45.232 45.100 0.106 0.000 1.220 161 G HN 0.829 nan 8.290 nan 0.000 0.565 162 D N 1.900 122.329 120.400 0.048 0.000 2.453 162 D HA 0.471 5.109 4.640 -0.003 0.000 0.223 162 D C 1.794 178.097 176.300 0.005 0.000 1.183 162 D CA -0.282 53.746 54.000 0.046 0.000 0.933 162 D CB -0.000 40.842 40.800 0.071 0.000 1.038 162 D HN 0.378 nan 8.370 nan 0.000 0.513 163 L N 2.817 124.024 121.223 -0.026 0.000 2.341 163 L HA 0.024 4.362 4.340 -0.003 0.000 0.214 163 L C 2.289 179.100 176.870 -0.098 0.000 1.115 163 L CA 0.319 55.112 54.840 -0.079 0.000 0.820 163 L CB -0.099 41.877 42.059 -0.140 0.000 0.944 163 L HN 0.329 nan 8.230 nan 0.000 0.452 164 K N 0.300 120.596 120.400 -0.173 0.000 2.097 164 K HA -0.159 4.160 4.320 -0.003 0.000 0.205 164 K C 1.192 177.564 176.600 -0.379 0.000 1.050 164 K CA 1.587 57.651 56.287 -0.371 0.000 0.938 164 K CB 0.133 32.240 32.500 -0.655 0.000 0.718 164 K HN 0.235 nan 8.250 nan 0.000 0.442 165 Y N -1.044 119.270 120.300 0.024 0.000 2.527 165 Y HA 0.301 4.850 4.550 -0.002 0.000 0.247 165 Y C 0.679 176.477 175.900 -0.169 0.000 1.138 165 Y CA -0.462 57.628 58.100 -0.017 0.000 1.228 165 Y CB 0.683 39.144 38.460 0.002 0.000 1.252 165 Y HN -0.051 nan 8.280 nan 0.000 0.531 166 G N 2.591 111.321 108.800 -0.117 0.000 2.307 166 G HA2 0.040 3.998 3.960 -0.003 0.000 0.271 166 G HA3 0.040 3.998 3.960 -0.003 0.000 0.271 166 G C 1.247 175.905 174.900 -0.404 0.000 1.191 166 G CA -0.309 44.697 45.100 -0.157 0.000 1.024 166 G HN 0.385 nan 8.290 nan 0.000 0.441 167 R N 1.719 122.098 120.500 -0.201 0.000 2.096 167 R HA -0.145 4.193 4.340 -0.003 0.000 0.235 167 R C 2.040 178.315 176.300 -0.041 0.000 1.127 167 R CA 2.091 58.106 56.100 -0.142 0.000 0.968 167 R CB -1.223 29.115 30.300 0.063 0.000 0.861 167 R HN 0.526 nan 8.270 nan 0.000 0.440 168 T N -0.040 114.539 114.554 0.041 0.000 2.788 168 T HA -0.103 4.246 4.350 -0.003 0.000 0.268 168 T C 2.087 176.835 174.700 0.080 0.000 1.044 168 T CA 1.502 63.669 62.100 0.111 0.000 1.139 168 T CB -0.698 68.290 68.868 0.199 0.000 0.867 168 T HN 0.260 nan 8.240 nan 0.000 0.454 169 V N -0.875 119.057 119.914 0.030 0.000 3.041 169 V HA 0.052 4.170 4.120 -0.003 0.000 0.260 169 V C 2.126 178.228 176.094 0.013 0.000 1.105 169 V CA 0.936 63.249 62.300 0.021 0.000 1.125 169 V CB -1.289 30.568 31.823 0.055 0.000 0.730 169 V HN 0.612 nan 8.190 nan 0.000 0.479 170 H N 0.683 119.722 119.070 -0.053 0.000 2.343 170 H HA 0.005 4.559 4.556 -0.003 0.000 0.303 170 H C 2.659 177.959 175.328 -0.047 0.000 1.068 170 H CA 1.126 57.112 56.048 -0.103 0.000 1.359 170 H CB 0.013 29.750 29.762 -0.042 0.000 1.402 170 H HN 0.437 nan 8.280 nan 0.000 0.515 171 S N 1.136 116.921 115.700 0.142 0.000 2.353 171 S HA -0.164 4.304 4.470 -0.003 0.000 0.222 171 S C 2.126 176.757 174.600 0.051 0.000 1.035 171 S CA 1.099 59.359 58.200 0.099 0.000 1.025 171 S CB -0.390 62.873 63.200 0.105 0.000 0.902 171 S HN 0.143 nan 8.310 nan 0.000 0.440 172 L N 1.493 122.721 121.223 0.007 0.000 2.127 172 L HA -0.123 4.216 4.340 -0.003 0.000 0.211 172 L C 2.259 179.124 176.870 -0.008 0.000 1.089 172 L CA 1.653 56.475 54.840 -0.031 0.000 0.757 172 L CB -0.997 40.952 42.059 -0.183 0.000 0.899 172 L HN 0.295 nan 8.230 nan 0.000 0.434 173 T N -2.066 112.446 114.554 -0.070 0.000 2.809 173 T HA -0.165 4.184 4.350 -0.003 0.000 0.260 173 T C 1.778 176.442 174.700 -0.059 0.000 1.039 173 T CA 1.055 63.042 62.100 -0.188 0.000 1.141 173 T CB -0.100 68.569 68.868 -0.332 0.000 0.869 173 T HN 0.224 nan 8.240 nan 0.000 0.437 174 Q N 1.169 120.962 119.800 -0.011 0.000 2.062 174 Q HA -0.127 4.211 4.340 -0.003 0.000 0.209 174 Q C 2.491 178.538 176.000 0.079 0.000 0.996 174 Q CA 2.084 57.909 55.803 0.036 0.000 0.859 174 Q CB -0.636 28.135 28.738 0.056 0.000 0.920 174 Q HN 0.574 nan 8.270 nan 0.000 0.415 175 A N -0.231 122.653 122.820 0.106 0.000 1.877 175 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 175 A C 2.024 179.776 177.584 0.280 0.000 1.186 175 A CA 1.358 53.497 52.037 0.169 0.000 0.620 175 A CB -0.737 18.360 19.000 0.162 0.000 0.822 175 A HN 0.405 nan 8.150 nan 0.000 0.443 176 L N -0.880 120.509 121.223 0.277 0.000 2.291 176 L HA -0.079 4.260 4.340 -0.003 0.000 0.214 176 L C 2.631 179.734 176.870 0.388 0.000 1.120 176 L CA 0.645 55.715 54.840 0.384 0.000 0.799 176 L CB -0.227 42.082 42.059 0.417 0.000 0.925 176 L HN 0.441 nan 8.230 nan 0.000 0.446 177 A N -0.670 122.318 122.820 0.279 0.000 2.238 177 A HA -0.055 4.264 4.320 -0.003 0.000 0.208 177 A C 2.006 179.645 177.584 0.092 0.000 1.177 177 A CA 0.531 52.693 52.037 0.208 0.000 0.804 177 A CB -0.187 18.899 19.000 0.143 0.000 0.823 177 A HN 0.279 nan 8.150 nan 0.000 0.482 178 K N -1.293 119.123 120.400 0.026 0.000 2.361 178 K HA 0.197 4.515 4.320 -0.003 0.000 0.196 178 K C -0.450 175.914 176.600 -0.393 0.000 1.039 178 K CA 0.194 56.362 56.287 -0.198 0.000 1.001 178 K CB 0.109 32.423 32.500 -0.310 0.000 0.795 178 K HN 0.482 nan 8.250 nan 0.000 0.495 179 F N 0.965 120.944 119.950 0.048 0.000 2.377 179 F HA 0.217 4.742 4.527 -0.003 0.000 0.335 179 F C 0.709 176.517 175.800 0.014 0.000 1.099 179 F CA -0.831 57.184 58.000 0.025 0.000 1.072 179 F CB 0.666 39.675 39.000 0.016 0.000 1.417 179 F HN -0.180 nan 8.300 nan 0.000 0.495 180 D N -0.713 119.796 120.400 0.181 0.000 2.269 180 D HA 0.389 5.027 4.640 -0.003 0.000 0.244 180 D C 0.627 176.946 176.300 0.032 0.000 0.992 180 D CA 0.280 54.325 54.000 0.075 0.000 0.894 180 D CB 1.757 42.585 40.800 0.046 0.000 1.248 180 D HN 0.752 nan 8.370 nan 0.000 0.468 181 G N 1.586 110.386 108.800 -0.000 0.000 2.162 181 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.260 181 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.260 181 G C 0.304 175.135 174.900 -0.115 0.000 0.976 181 G CA -0.228 44.842 45.100 -0.050 0.000 0.655 181 G HN 0.469 nan 8.290 nan 0.000 0.533 182 N N 0.337 118.959 118.700 -0.130 0.000 2.518 182 N HA 0.367 5.106 4.740 -0.003 0.000 0.266 182 N C 0.335 175.595 175.510 -0.417 0.000 1.196 182 N CA 0.063 52.928 53.050 -0.309 0.000 0.947 182 N CB 0.824 39.119 38.487 -0.320 0.000 1.098 182 N HN 0.493 nan 8.380 nan 0.000 0.450 183 R N 2.001 122.188 120.500 -0.521 0.000 2.445 183 R HA 0.393 4.731 4.340 -0.003 0.000 0.308 183 R C -1.225 174.614 176.300 -0.769 0.000 0.961 183 R CA -0.460 55.357 56.100 -0.471 0.000 0.862 183 R CB 0.601 30.738 30.300 -0.271 0.000 1.144 183 R HN 0.311 nan 8.270 nan 0.000 0.447 184 F N 3.536 123.249 119.950 -0.395 0.000 2.482 184 F HA 0.412 4.938 4.527 -0.002 0.000 0.331 184 F C -0.799 174.567 175.800 -0.722 0.000 1.115 184 F CA -0.533 57.140 58.000 -0.545 0.000 0.955 184 F CB 1.425 40.016 39.000 -0.682 0.000 1.136 184 F HN 0.391 nan 8.300 nan 0.000 0.452 185 Y N 3.024 123.232 120.300 -0.153 0.000 2.341 185 Y HA 0.548 5.096 4.550 -0.003 0.000 0.338 185 Y C -1.007 174.901 175.900 0.013 0.000 0.965 185 Y CA -1.070 57.038 58.100 0.014 0.000 1.108 185 Y CB 1.097 39.609 38.460 0.087 0.000 1.180 185 Y HN 0.307 nan 8.280 nan 0.000 0.458 186 F N 4.303 124.493 119.950 0.399 0.000 2.403 186 F HA 0.508 5.034 4.527 -0.002 0.000 0.355 186 F C -0.365 175.528 175.800 0.154 0.000 1.119 186 F CA -1.405 56.723 58.000 0.213 0.000 1.007 186 F CB 0.858 39.922 39.000 0.106 0.000 1.194 186 F HN 0.303 nan 8.300 nan 0.000 0.443 187 I N 3.784 124.511 120.570 0.261 0.000 2.371 187 I HA 0.660 4.829 4.170 -0.003 0.000 0.282 187 I C -0.171 175.941 176.117 -0.007 0.000 1.031 187 I CA -0.297 61.034 61.300 0.051 0.000 1.180 187 I CB 0.767 38.725 38.000 -0.070 0.000 1.336 187 I HN 0.666 nan 8.210 nan 0.000 0.467 188 A N 8.141 130.969 122.820 0.014 0.000 2.498 188 A HA 0.866 5.185 4.320 -0.003 0.000 0.298 188 A C -2.749 174.970 177.584 0.225 0.000 1.075 188 A CA -1.559 50.543 52.037 0.109 0.000 0.714 188 A CB 1.377 20.419 19.000 0.069 0.000 1.299 188 A HN 0.389 nan 8.150 nan 0.000 0.407 189 P HA 0.055 nan 4.420 nan 0.000 0.267 189 P C -0.071 177.329 177.300 0.167 0.000 1.209 189 P CA 0.164 63.467 63.100 0.340 0.000 0.763 189 P CB 0.645 32.483 31.700 0.231 0.000 0.816 190 D N 3.180 123.659 120.400 0.133 0.000 2.357 190 D HA -0.193 4.446 4.640 -0.003 0.000 0.216 190 D C 1.296 177.623 176.300 0.046 0.000 0.973 190 D CA 1.067 55.111 54.000 0.073 0.000 0.912 190 D CB -0.435 40.407 40.800 0.070 0.000 0.900 190 D HN 0.380 nan 8.370 nan 0.000 0.501 191 A N 0.232 123.087 122.820 0.059 0.000 2.168 191 A HA 0.119 4.438 4.320 -0.003 0.000 0.215 191 A C 1.841 179.445 177.584 0.032 0.000 1.152 191 A CA 0.335 52.401 52.037 0.048 0.000 0.716 191 A CB -0.212 18.826 19.000 0.064 0.000 0.794 191 A HN 0.326 nan 8.150 nan 0.000 0.465 192 L N -0.602 120.634 121.223 0.021 0.000 3.193 192 L HA 0.435 4.773 4.340 -0.003 0.000 0.305 192 L C 0.304 177.136 176.870 -0.064 0.000 1.299 192 L CA -0.418 54.412 54.840 -0.017 0.000 0.904 192 L CB 0.515 42.605 42.059 0.052 0.000 1.331 192 L HN 0.262 nan 8.230 nan 0.000 0.588 193 A N 0.185 122.945 122.820 -0.100 0.000 2.256 193 A HA 0.726 5.044 4.320 -0.003 0.000 0.318 193 A C 0.418 177.850 177.584 -0.253 0.000 1.103 193 A CA -0.577 51.376 52.037 -0.139 0.000 0.860 193 A CB 0.752 19.688 19.000 -0.106 0.000 1.182 193 A HN 0.174 nan 8.150 nan 0.000 0.501 194 M N 0.997 120.376 119.600 -0.368 0.000 2.240 194 M HA 0.054 4.532 4.480 -0.003 0.000 0.346 194 M C -2.042 173.967 176.300 -0.485 0.000 1.236 194 M CA -1.283 53.690 55.300 -0.545 0.000 0.986 194 M CB -0.796 31.277 32.600 -0.878 0.000 1.786 194 M HN 0.312 nan 8.290 nan 0.000 0.457 195 P HA 0.046 nan 4.420 nan 0.000 0.269 195 P C 0.263 177.312 177.300 -0.418 0.000 1.215 195 P CA -0.089 62.741 63.100 -0.451 0.000 0.780 195 P CB 0.441 31.799 31.700 -0.570 0.000 0.898 196 Q N 1.778 121.439 119.800 -0.231 0.000 2.224 196 Q HA -0.199 4.140 4.340 -0.003 0.000 0.203 196 Q C 1.728 177.636 176.000 -0.154 0.000 0.970 196 Q CA 1.594 57.288 55.803 -0.182 0.000 0.865 196 Q CB -0.842 27.850 28.738 -0.077 0.000 0.922 196 Q HN 0.615 nan 8.270 nan 0.000 0.445 197 Y N -1.485 118.702 120.300 -0.188 0.000 2.224 197 Y HA -0.162 4.386 4.550 -0.002 0.000 0.289 197 Y C 1.525 177.304 175.900 -0.202 0.000 1.146 197 Y CA 0.942 58.940 58.100 -0.170 0.000 1.182 197 Y CB -0.480 37.884 38.460 -0.160 0.000 0.983 197 Y HN 0.054 nan 8.280 nan 0.000 0.524 198 I N 0.918 121.084 120.570 -0.673 0.000 2.252 198 I HA -0.235 3.934 4.170 -0.003 0.000 0.245 198 I C 2.458 178.342 176.117 -0.388 0.000 1.102 198 I CA 1.283 62.241 61.300 -0.569 0.000 1.385 198 I CB -1.115 36.430 38.000 -0.758 0.000 1.064 198 I HN 0.410 nan 8.210 nan 0.000 0.414 199 L N 0.103 121.051 121.223 -0.457 0.000 2.056 199 L HA -0.205 4.133 4.340 -0.003 0.000 0.207 199 L C 2.273 179.054 176.870 -0.149 0.000 1.078 199 L CA 1.243 55.816 54.840 -0.446 0.000 0.749 199 L CB -0.687 41.043 42.059 -0.548 0.000 0.901 199 L HN 0.182 nan 8.230 nan 0.000 0.433 200 D N -0.151 120.204 120.400 -0.076 0.000 2.097 200 D HA -0.221 4.417 4.640 -0.003 0.000 0.195 200 D C 2.163 178.478 176.300 0.026 0.000 0.989 200 D CA 1.153 55.162 54.000 0.015 0.000 0.827 200 D CB -0.161 40.651 40.800 0.020 0.000 0.966 200 D HN 0.172 nan 8.370 nan 0.000 0.456 201 M N 0.607 120.211 119.600 0.007 0.000 2.082 201 M HA -0.179 4.299 4.480 -0.003 0.000 0.258 201 M C 2.104 178.426 176.300 0.037 0.000 1.069 201 M CA 1.292 56.606 55.300 0.022 0.000 1.102 201 M CB -0.580 32.031 32.600 0.018 0.000 1.336 201 M HN 0.025 nan 8.290 nan 0.000 0.404 202 L N -0.067 121.167 121.223 0.018 0.000 2.079 202 L HA -0.265 4.073 4.340 -0.003 0.000 0.210 202 L C 2.039 179.010 176.870 0.169 0.000 1.081 202 L CA 1.403 56.296 54.840 0.090 0.000 0.752 202 L CB -0.979 41.117 42.059 0.063 0.000 0.896 202 L HN 0.311 nan 8.230 nan 0.000 0.433 203 D N -0.333 120.177 120.400 0.182 0.000 2.194 203 D HA -0.125 4.514 4.640 -0.003 0.000 0.204 203 D C 2.082 178.448 176.300 0.109 0.000 0.964 203 D CA 0.753 54.864 54.000 0.185 0.000 0.846 203 D CB 0.082 40.999 40.800 0.196 0.000 0.962 203 D HN 0.370 nan 8.370 nan 0.000 0.490 204 E N 0.534 120.782 120.200 0.081 0.000 2.110 204 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 204 E C 1.520 178.151 176.600 0.052 0.000 0.988 204 E CA 0.744 57.178 56.400 0.056 0.000 0.804 204 E CB 0.196 29.921 29.700 0.041 0.000 0.745 204 E HN 0.090 nan 8.360 nan 0.000 0.458 205 K N -0.581 119.857 120.400 0.063 0.000 2.525 205 K HA 0.034 4.353 4.320 -0.003 0.000 0.192 205 K C 1.229 177.867 176.600 0.064 0.000 1.029 205 K CA 0.791 57.112 56.287 0.057 0.000 1.029 205 K CB 0.428 32.967 32.500 0.065 0.000 0.814 205 K HN 0.279 nan 8.250 nan 0.000 0.503 206 G N 1.825 110.671 108.800 0.076 0.000 2.148 206 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.254 206 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.254 206 G C 0.126 175.077 174.900 0.084 0.000 0.981 206 G CA 0.016 45.156 45.100 0.067 0.000 0.670 206 G HN 0.292 nan 8.290 nan 0.000 0.528 207 I N 1.400 122.054 120.570 0.140 0.000 2.519 207 I HA 0.514 4.683 4.170 -0.003 0.000 0.287 207 I C 1.083 177.324 176.117 0.207 0.000 1.047 207 I CA 0.063 61.465 61.300 0.170 0.000 1.381 207 I CB 1.420 39.573 38.000 0.254 0.000 1.417 207 I HN 0.309 nan 8.210 nan 0.000 0.540 208 A N 8.001 130.884 122.820 0.105 0.000 2.366 208 A HA 0.528 4.846 4.320 -0.003 0.000 0.272 208 A C -0.772 176.863 177.584 0.085 0.000 1.135 208 A CA -0.302 51.741 52.037 0.010 0.000 0.804 208 A CB 0.196 19.148 19.000 -0.081 0.000 1.064 208 A HN 0.796 nan 8.150 nan 0.000 0.499 209 W N 0.877 122.147 121.300 -0.050 0.000 3.118 209 W HA 0.727 5.386 4.660 -0.002 0.000 0.328 209 W C -1.207 175.257 176.519 -0.092 0.000 1.239 209 W CA -0.800 56.479 57.345 -0.110 0.000 1.176 209 W CB 0.756 30.221 29.460 0.007 0.000 1.433 209 W HN 0.757 nan 8.180 nan 0.000 0.562 210 S N 1.474 117.219 115.700 0.074 0.000 2.556 210 S HA 0.733 5.201 4.470 -0.003 0.000 0.271 210 S C -1.028 173.727 174.600 0.257 0.000 1.135 210 S CA -1.022 57.170 58.200 -0.014 0.000 0.858 210 S CB 2.325 65.466 63.200 -0.098 0.000 1.114 210 S HN 0.458 nan 8.310 nan 0.000 0.468 211 L N 2.763 124.076 121.223 0.151 0.000 2.307 211 L HA 0.612 4.950 4.340 -0.003 0.000 0.284 211 L C -0.069 176.700 176.870 -0.168 0.000 1.023 211 L CA -0.595 54.364 54.840 0.198 0.000 0.810 211 L CB 0.890 43.114 42.059 0.275 0.000 1.231 211 L HN 0.686 nan 8.230 nan 0.000 0.423 212 H N 0.519 119.677 119.070 0.148 0.000 2.896 212 H HA 0.439 4.994 4.556 -0.003 0.000 0.318 212 H C -0.059 175.248 175.328 -0.034 0.000 1.409 212 H CA -0.643 55.435 56.048 0.049 0.000 1.328 212 H CB 2.148 31.917 29.762 0.013 0.000 1.940 212 H HN 0.547 nan 8.280 nan 0.000 0.665 213 S N -0.380 115.358 115.700 0.065 0.000 2.613 213 S HA 0.070 4.538 4.470 -0.003 0.000 0.235 213 S C 0.572 174.998 174.600 -0.289 0.000 1.073 213 S CA -0.059 58.094 58.200 -0.079 0.000 0.899 213 S CB 0.590 63.810 63.200 0.032 0.000 0.818 213 S HN 0.621 nan 8.310 nan 0.000 0.484 214 S N 0.053 115.651 115.700 -0.170 0.000 2.564 214 S HA 0.633 5.102 4.470 -0.003 0.000 0.274 214 S C 0.439 174.946 174.600 -0.156 0.000 1.124 214 S CA -0.800 57.276 58.200 -0.206 0.000 0.869 214 S CB 0.856 64.042 63.200 -0.024 0.000 1.105 214 S HN -0.003 nan 8.310 nan 0.000 0.472 215 I N 1.841 122.330 120.570 -0.134 0.000 2.264 215 I HA -0.151 4.017 4.170 -0.003 0.000 0.248 215 I C 2.829 178.863 176.117 -0.140 0.000 1.111 215 I CA 1.708 62.932 61.300 -0.127 0.000 1.382 215 I CB -0.327 37.636 38.000 -0.062 0.000 1.060 215 I HN 0.958 nan 8.210 nan 0.000 0.418 216 E N 1.549 121.699 120.200 -0.083 0.000 2.171 216 E HA -0.325 4.023 4.350 -0.003 0.000 0.197 216 E C 1.863 178.391 176.600 -0.120 0.000 0.997 216 E CA 1.762 58.118 56.400 -0.074 0.000 0.810 216 E CB -0.169 29.524 29.700 -0.012 0.000 0.738 216 E HN 0.636 nan 8.360 nan 0.000 0.467 217 E N -0.271 119.846 120.200 -0.139 0.000 2.204 217 E HA -0.118 4.231 4.350 -0.003 0.000 0.194 217 E C 1.875 178.260 176.600 -0.358 0.000 0.989 217 E CA 1.384 57.676 56.400 -0.179 0.000 0.824 217 E CB 0.292 29.928 29.700 -0.106 0.000 0.756 217 E HN 0.349 nan 8.360 nan 0.000 0.477 218 V N -3.083 116.553 119.914 -0.463 0.000 3.432 218 V HA 0.125 4.243 4.120 -0.003 0.000 0.298 218 V C 1.658 177.463 176.094 -0.481 0.000 1.464 218 V CA 0.004 61.905 62.300 -0.665 0.000 1.046 218 V CB 0.375 31.536 31.823 -1.103 0.000 0.887 218 V HN 0.082 nan 8.190 nan 0.000 0.441 219 M N 3.211 122.620 119.600 -0.319 0.000 2.153 219 M HA -0.178 4.300 4.480 -0.003 0.000 0.253 219 M C 1.945 178.107 176.300 -0.231 0.000 1.081 219 M CA 2.648 57.803 55.300 -0.241 0.000 1.076 219 M CB -0.817 31.666 32.600 -0.195 0.000 1.350 219 M HN 0.516 nan 8.290 nan 0.000 0.401 220 A N -1.258 121.419 122.820 -0.238 0.000 2.014 220 A HA -0.073 4.246 4.320 -0.003 0.000 0.218 220 A C 1.920 179.392 177.584 -0.187 0.000 1.163 220 A CA 1.508 53.429 52.037 -0.194 0.000 0.652 220 A CB -0.582 18.313 19.000 -0.175 0.000 0.808 220 A HN 0.695 nan 8.150 nan 0.000 0.449 221 E N -0.711 119.330 120.200 -0.264 0.000 2.476 221 E HA 0.164 4.512 4.350 -0.003 0.000 0.199 221 E C -0.538 175.964 176.600 -0.162 0.000 1.021 221 E CA -0.211 56.023 56.400 -0.277 0.000 0.907 221 E CB 0.524 29.952 29.700 -0.454 0.000 0.974 221 E HN 0.292 nan 8.360 nan 0.000 0.489 222 V N 2.184 122.017 119.914 -0.134 0.000 2.607 222 V HA 0.010 4.128 4.120 -0.003 0.000 0.289 222 V C 0.596 176.713 176.094 0.038 0.000 1.053 222 V CA 0.132 62.421 62.300 -0.019 0.000 0.996 222 V CB 1.610 33.350 31.823 -0.139 0.000 0.995 222 V HN 0.088 nan 8.190 nan 0.000 0.476 223 D N 2.554 123.004 120.400 0.084 0.000 2.735 223 D HA 0.196 4.834 4.640 -0.003 0.000 0.267 223 D C 0.201 176.517 176.300 0.028 0.000 1.081 223 D CA 0.670 54.691 54.000 0.036 0.000 0.980 223 D CB 0.493 41.295 40.800 0.003 0.000 1.129 223 D HN 0.222 nan 8.370 nan 0.000 0.459 224 I N 2.300 122.899 120.570 0.048 0.000 2.336 224 I HA 0.226 4.395 4.170 -0.003 0.000 0.292 224 I C -0.022 176.167 176.117 0.120 0.000 0.991 224 I CA -0.434 60.911 61.300 0.075 0.000 1.227 224 I CB 1.815 39.854 38.000 0.064 0.000 1.366 224 I HN -0.023 nan 8.210 nan 0.000 0.466 225 L N 7.787 129.090 121.223 0.134 0.000 2.264 225 L HA 0.293 4.631 4.340 -0.003 0.000 0.287 225 L C -1.403 175.600 176.870 0.222 0.000 1.039 225 L CA -0.643 54.281 54.840 0.141 0.000 0.829 225 L CB 0.843 42.952 42.059 0.084 0.000 1.211 225 L HN 0.513 nan 8.230 nan 0.000 0.427 226 Y N 5.952 126.300 120.300 0.081 0.000 2.417 226 Y HA 0.363 4.912 4.550 -0.003 0.000 0.336 226 Y C -0.091 175.811 175.900 0.003 0.000 0.961 226 Y CA -0.840 57.295 58.100 0.059 0.000 1.215 226 Y CB 0.877 39.386 38.460 0.082 0.000 1.120 226 Y HN 0.457 nan 8.280 nan 0.000 0.499 227 M N 4.994 124.476 119.600 -0.195 0.000 2.249 227 M HA 0.362 4.840 4.480 -0.003 0.000 0.351 227 M C -0.244 175.688 176.300 -0.613 0.000 1.180 227 M CA -0.112 55.035 55.300 -0.255 0.000 1.127 227 M CB 1.322 33.811 32.600 -0.185 0.000 1.546 227 M HN 0.555 nan 8.290 nan 0.000 0.461 228 T N 1.460 115.789 114.554 -0.375 0.000 2.908 228 T HA 0.611 4.960 4.350 -0.003 0.000 0.290 228 T C -0.165 174.421 174.700 -0.189 0.000 1.034 228 T CA -1.135 60.741 62.100 -0.374 0.000 1.010 228 T CB 1.578 70.376 68.868 -0.116 0.000 1.068 228 T HN 0.649 nan 8.240 nan 0.000 0.481 229 R N 0.316 120.788 120.500 -0.046 0.000 2.490 229 R HA 0.592 4.931 4.340 -0.003 0.000 0.280 229 R C -0.916 175.383 176.300 -0.002 0.000 1.077 229 R CA -0.782 55.359 56.100 0.069 0.000 1.065 229 R CB 0.184 30.560 30.300 0.127 0.000 1.003 229 R HN 0.311 nan 8.270 nan 0.000 0.470 230 V N 3.691 123.576 119.914 -0.048 0.000 2.364 230 V HA 0.034 4.153 4.120 -0.003 0.000 0.272 230 V C 0.260 176.202 176.094 -0.253 0.000 1.036 230 V CA -0.568 61.646 62.300 -0.144 0.000 0.880 230 V CB 1.277 32.983 31.823 -0.195 0.000 0.991 230 V HN 0.707 nan 8.190 nan 0.000 0.460 231 Q N 5.562 125.266 119.800 -0.159 0.000 2.320 231 Q HA 0.020 4.359 4.340 -0.003 0.000 0.262 231 Q C 1.354 177.230 176.000 -0.207 0.000 1.225 231 Q CA 0.009 55.728 55.803 -0.141 0.000 0.916 231 Q CB 0.405 29.093 28.738 -0.084 0.000 1.417 231 Q HN 0.657 nan 8.270 nan 0.000 0.462 232 K N 2.621 122.885 120.400 -0.227 0.000 2.097 232 K HA -0.257 4.061 4.320 -0.003 0.000 0.214 232 K C 1.197 177.781 176.600 -0.027 0.000 1.052 232 K CA 1.835 58.047 56.287 -0.125 0.000 0.932 232 K CB -0.052 32.487 32.500 0.066 0.000 0.716 232 K HN 0.420 nan 8.250 nan 0.000 0.455 233 E N 0.591 120.772 120.200 -0.031 0.000 2.267 233 E HA -0.117 4.231 4.350 -0.003 0.000 0.197 233 E C 1.544 178.124 176.600 -0.034 0.000 0.998 233 E CA 0.890 57.277 56.400 -0.023 0.000 0.830 233 E CB -0.121 29.556 29.700 -0.038 0.000 0.751 233 E HN 0.294 nan 8.360 nan 0.000 0.491 234 R N -0.096 120.371 120.500 -0.056 0.000 2.426 234 R HA 0.247 4.585 4.340 -0.003 0.000 0.263 234 R C -0.456 175.847 176.300 0.004 0.000 0.961 234 R CA -0.078 55.994 56.100 -0.048 0.000 1.086 234 R CB 0.281 30.530 30.300 -0.085 0.000 1.186 234 R HN 0.020 nan 8.270 nan 0.000 0.537 235 L N -0.364 120.864 121.223 0.008 0.000 2.469 235 L HA 0.273 4.611 4.340 -0.003 0.000 0.256 235 L C -1.089 175.820 176.870 0.065 0.000 1.006 235 L CA -0.942 53.923 54.840 0.041 0.000 0.832 235 L CB 2.292 44.366 42.059 0.025 0.000 1.421 235 L HN -0.174 nan 8.230 nan 0.000 0.410 236 D N 2.928 123.371 120.400 0.072 0.000 2.304 236 D HA 0.322 4.960 4.640 -0.003 0.000 0.250 236 D C -1.506 174.855 176.300 0.102 0.000 1.107 236 D CA -1.384 52.656 54.000 0.067 0.000 0.885 236 D CB 1.568 42.397 40.800 0.047 0.000 1.192 236 D HN 0.307 nan 8.370 nan 0.000 0.436 237 P HA -0.215 nan 4.420 nan 0.000 0.218 237 P C 0.597 177.901 177.300 0.007 0.000 1.152 237 P CA 1.233 64.372 63.100 0.065 0.000 0.857 237 P CB 0.110 31.826 31.700 0.027 0.000 0.787 238 S N -0.181 115.527 115.700 0.013 0.000 2.496 238 S HA -0.063 4.406 4.470 -0.003 0.000 0.224 238 S C 1.839 176.444 174.600 0.009 0.000 0.996 238 S CA 0.755 58.952 58.200 -0.005 0.000 0.927 238 S CB -0.591 62.609 63.200 0.000 0.000 0.774 238 S HN 0.512 nan 8.310 nan 0.000 0.524 239 E N -0.067 120.160 120.200 0.045 0.000 2.251 239 E HA -0.019 4.329 4.350 -0.003 0.000 0.194 239 E C 1.770 178.421 176.600 0.085 0.000 0.964 239 E CA 0.002 56.431 56.400 0.049 0.000 0.868 239 E CB -0.514 29.219 29.700 0.055 0.000 0.828 239 E HN 0.369 nan 8.360 nan 0.000 0.481 240 Y N 2.731 123.012 120.300 -0.032 0.000 2.089 240 Y HA -0.033 4.515 4.550 -0.003 0.000 0.282 240 Y C 2.348 178.211 175.900 -0.061 0.000 1.139 240 Y CA 1.558 59.633 58.100 -0.042 0.000 1.123 240 Y CB -0.977 37.469 38.460 -0.023 0.000 0.980 240 Y HN 0.126 nan 8.280 nan 0.000 0.493 241 A N 0.164 122.859 122.820 -0.209 0.000 2.259 241 A HA -0.150 4.169 4.320 -0.003 0.000 0.212 241 A C 1.830 179.345 177.584 -0.116 0.000 1.178 241 A CA 1.437 53.333 52.037 -0.236 0.000 0.734 241 A CB -0.745 18.120 19.000 -0.225 0.000 0.774 241 A HN 0.545 nan 8.150 nan 0.000 0.481 242 N N -0.214 118.446 118.700 -0.067 0.000 2.322 242 N HA -0.014 4.724 4.740 -0.003 0.000 0.181 242 N C 0.486 175.951 175.510 -0.074 0.000 1.088 242 N CA 0.751 53.768 53.050 -0.054 0.000 0.885 242 N CB 0.257 38.728 38.487 -0.026 0.000 1.013 242 N HN 0.236 nan 8.380 nan 0.000 0.472 243 V N 0.456 120.295 119.914 -0.125 0.000 2.304 243 V HA 0.186 4.305 4.120 -0.003 0.000 0.239 243 V C 1.147 177.065 176.094 -0.293 0.000 1.201 243 V CA -0.250 61.906 62.300 -0.240 0.000 1.254 243 V CB -1.004 30.567 31.823 -0.420 0.000 1.335 243 V HN 0.312 nan 8.190 nan 0.000 0.491 244 K N 3.103 123.449 120.400 -0.091 0.000 8.366 244 K HA -0.251 4.067 4.320 -0.003 0.000 0.372 244 K C 0.773 177.380 176.600 0.012 0.000 0.837 244 K CA 1.631 57.929 56.287 0.018 0.000 1.334 244 K CB -1.628 30.968 32.500 0.160 0.000 0.741 244 K HN 1.442 nan 8.250 nan 0.000 0.960 245 A N 1.611 124.449 122.820 0.030 0.000 2.709 245 A HA 0.342 4.660 4.320 -0.003 0.000 0.241 245 A C -0.505 177.099 177.584 0.034 0.000 0.879 245 A CA 0.530 52.583 52.037 0.026 0.000 1.120 245 A CB 0.737 19.766 19.000 0.049 0.000 1.226 245 A HN 0.434 nan 8.150 nan 0.000 0.468 246 Q N -1.759 118.021 119.800 -0.032 0.000 0.317 246 Q HA -0.187 4.152 4.340 -0.003 0.000 0.301 246 Q C -1.065 175.017 176.000 0.137 0.000 1.090 246 Q CA 1.049 56.798 55.803 -0.091 0.000 0.217 246 Q CB -0.781 27.943 28.738 -0.024 0.000 5.644 246 Q HN 0.673 nan 8.270 nan 0.000 0.298 247 F N 0.484 120.475 119.950 0.068 0.000 2.542 247 F HA 0.419 4.945 4.527 -0.002 0.000 0.323 247 F C 0.399 176.235 175.800 0.059 0.000 1.411 247 F CA -0.764 57.272 58.000 0.061 0.000 1.124 247 F CB 0.460 39.499 39.000 0.066 0.000 1.331 247 F HN 0.291 nan 8.300 nan 0.000 0.560 248 V N -0.338 119.693 119.914 0.194 0.000 3.019 248 V HA 0.811 4.930 4.120 -0.003 0.000 0.317 248 V C -1.046 175.112 176.094 0.106 0.000 1.094 248 V CA -1.178 61.198 62.300 0.127 0.000 1.000 248 V CB 2.657 34.533 31.823 0.090 0.000 1.060 248 V HN 0.192 nan 8.190 nan 0.000 0.443 249 L N 2.211 123.483 121.223 0.080 0.000 2.341 249 L HA 0.809 5.147 4.340 -0.003 0.000 0.278 249 L C -0.196 176.712 176.870 0.064 0.000 1.005 249 L CA -0.217 54.665 54.840 0.070 0.000 0.818 249 L CB 1.570 43.670 42.059 0.067 0.000 1.259 249 L HN 0.868 nan 8.230 nan 0.000 0.418 250 R N 2.727 123.264 120.500 0.062 0.000 2.854 250 R HA 0.699 5.038 4.340 -0.003 0.000 0.271 250 R C 0.767 177.105 176.300 0.063 0.000 0.994 250 R CA -0.071 56.066 56.100 0.060 0.000 0.945 250 R CB 1.845 32.176 30.300 0.051 0.000 1.194 250 R HN 0.820 nan 8.270 nan 0.000 0.476 251 A N 0.717 123.578 122.820 0.068 0.000 1.940 251 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 251 A C 1.655 179.280 177.584 0.069 0.000 1.176 251 A CA 2.094 54.174 52.037 0.072 0.000 0.631 251 A CB -0.589 18.457 19.000 0.077 0.000 0.814 251 A HN 0.742 nan 8.150 nan 0.000 0.446 252 S N 0.859 116.594 115.700 0.058 0.000 2.402 252 S HA -0.193 4.275 4.470 -0.003 0.000 0.233 252 S C 1.268 175.949 174.600 0.135 0.000 1.030 252 S CA 1.524 59.755 58.200 0.052 0.000 1.003 252 S CB -0.474 62.734 63.200 0.013 0.000 0.813 252 S HN 0.680 nan 8.310 nan 0.000 0.477 253 D N 1.376 121.838 120.400 0.103 0.000 2.277 253 D HA 0.069 4.708 4.640 -0.003 0.000 0.208 253 D C 1.547 177.877 176.300 0.050 0.000 0.962 253 D CA 0.535 54.594 54.000 0.099 0.000 0.865 253 D CB -0.221 40.611 40.800 0.053 0.000 0.939 253 D HN 0.383 nan 8.370 nan 0.000 0.510 254 L N 1.348 122.586 121.223 0.026 0.000 2.554 254 L HA -0.014 4.325 4.340 -0.003 0.000 0.226 254 L C 2.225 179.051 176.870 -0.073 0.000 1.137 254 L CA 0.205 54.991 54.840 -0.090 0.000 0.863 254 L CB -0.571 41.413 42.059 -0.124 0.000 0.985 254 L HN 0.188 nan 8.230 nan 0.000 0.451 255 H N -0.733 118.307 119.070 -0.050 0.000 2.541 255 H HA -0.153 4.401 4.556 -0.003 0.000 0.289 255 H C 1.285 176.598 175.328 -0.025 0.000 1.054 255 H CA 1.343 57.378 56.048 -0.022 0.000 1.250 255 H CB -0.112 29.645 29.762 -0.008 0.000 1.369 255 H HN 0.298 nan 8.280 nan 0.000 0.578 256 N N 0.650 119.063 118.700 -0.479 0.000 2.322 256 N HA 0.172 4.911 4.740 -0.003 0.000 0.181 256 N C 0.338 175.716 175.510 -0.220 0.000 1.088 256 N CA 0.598 53.398 53.050 -0.417 0.000 0.885 256 N CB 0.314 38.506 38.487 -0.492 0.000 1.013 256 N HN 0.465 nan 8.380 nan 0.000 0.472 257 A N 0.859 123.553 122.820 -0.210 0.000 2.483 257 A HA 0.116 4.434 4.320 -0.003 0.000 0.238 257 A C 0.494 178.054 177.584 -0.040 0.000 1.070 257 A CA -0.118 51.809 52.037 -0.183 0.000 0.770 257 A CB 0.069 18.828 19.000 -0.403 0.000 1.008 257 A HN 0.316 nan 8.150 nan 0.000 0.497 258 K N 1.135 121.527 120.400 -0.013 0.000 2.380 258 K HA 0.311 4.629 4.320 -0.003 0.000 0.267 258 K C 1.298 177.978 176.600 0.133 0.000 0.990 258 K CA 0.457 56.765 56.287 0.035 0.000 0.946 258 K CB 0.546 33.052 32.500 0.010 0.000 0.937 258 K HN 0.736 nan 8.250 nan 0.000 0.491 259 A N 2.990 125.853 122.820 0.072 0.000 1.978 259 A HA -0.203 4.116 4.320 -0.003 0.000 0.220 259 A C 1.186 178.737 177.584 -0.056 0.000 1.170 259 A CA 2.038 54.088 52.037 0.022 0.000 0.636 259 A CB -0.729 18.257 19.000 -0.024 0.000 0.810 259 A HN 0.925 nan 8.150 nan 0.000 0.448 260 N N -1.574 117.104 118.700 -0.036 0.000 2.270 260 N HA 0.132 4.870 4.740 -0.003 0.000 0.198 260 N C 0.422 175.901 175.510 -0.052 0.000 1.117 260 N CA -0.165 52.831 53.050 -0.090 0.000 0.845 260 N CB -0.134 38.294 38.487 -0.098 0.000 0.980 260 N HN 0.329 nan 8.380 nan 0.000 0.486 261 M N 0.968 120.615 119.600 0.079 0.000 2.238 261 M HA 0.267 4.746 4.480 -0.003 0.000 0.347 261 M C -0.890 175.503 176.300 0.154 0.000 1.173 261 M CA 0.293 55.658 55.300 0.108 0.000 1.147 261 M CB 0.571 33.233 32.600 0.104 0.000 1.547 261 M HN -0.023 nan 8.290 nan 0.000 0.455 262 K N 2.790 123.233 120.400 0.071 0.000 2.468 262 K HA 0.576 4.895 4.320 -0.003 0.000 0.252 262 K C -1.645 175.048 176.600 0.155 0.000 0.932 262 K CA -0.507 55.827 56.287 0.079 0.000 0.794 262 K CB 2.190 34.632 32.500 -0.097 0.000 1.241 262 K HN 0.477 nan 8.250 nan 0.000 0.428 263 V N 5.174 125.228 119.914 0.233 0.000 2.350 263 V HA 0.460 4.578 4.120 -0.003 0.000 0.276 263 V C -0.234 176.064 176.094 0.341 0.000 1.028 263 V CA -0.745 61.712 62.300 0.262 0.000 0.860 263 V CB 0.636 32.645 31.823 0.310 0.000 0.990 263 V HN 0.534 nan 8.190 nan 0.000 0.453 264 L N 4.704 126.097 121.223 0.284 0.000 2.330 264 L HA 0.715 5.053 4.340 -0.003 0.000 0.271 264 L C -0.523 176.361 176.870 0.022 0.000 1.013 264 L CA -0.677 54.323 54.840 0.268 0.000 0.816 264 L CB 1.875 44.158 42.059 0.374 0.000 1.287 264 L HN 0.608 nan 8.230 nan 0.000 0.435 265 H N 3.280 122.269 119.070 -0.134 0.000 3.099 265 H HA 0.204 4.758 4.556 -0.003 0.000 0.342 265 H C -2.429 172.756 175.328 -0.239 0.000 1.054 265 H CA -1.338 54.509 56.048 -0.335 0.000 1.328 265 H CB 3.075 32.638 29.762 -0.333 0.000 1.876 265 H HN 0.266 nan 8.280 nan 0.000 0.495 266 P HA -0.033 nan 4.420 nan 0.000 0.228 266 P C 0.036 177.425 177.300 0.149 0.000 1.151 266 P CA 0.359 63.501 63.100 0.069 0.000 0.770 266 P CB 0.974 32.695 31.700 0.036 0.000 0.786 267 L N -2.507 118.863 121.223 0.245 0.000 0.590 267 L HA -0.139 4.200 4.340 -0.003 0.000 0.356 267 L C -2.197 174.692 176.870 0.031 0.000 1.004 267 L CA -0.733 54.089 54.840 -0.031 0.000 1.223 267 L CB -1.558 40.483 42.059 -0.031 0.000 0.012 267 L HN 0.048 nan 8.230 nan 0.000 0.094 268 P HA 0.260 nan 4.420 nan 0.000 0.274 268 P C -1.195 175.916 177.300 -0.315 0.000 1.231 268 P CA -0.405 62.620 63.100 -0.125 0.000 0.790 268 P CB 0.689 32.362 31.700 -0.045 0.000 0.951 269 R N 2.633 122.884 120.500 -0.416 0.000 2.402 269 R HA 0.200 4.538 4.340 -0.003 0.000 0.290 269 R C 0.277 176.454 176.300 -0.205 0.000 1.321 269 R CA -0.530 55.271 56.100 -0.498 0.000 1.283 269 R CB -0.282 29.484 30.300 -0.889 0.000 1.111 269 R HN 0.306 nan 8.270 nan 0.000 0.578 270 V N 1.241 121.097 119.914 -0.096 0.000 2.216 270 V HA -0.142 3.976 4.120 -0.003 0.000 0.243 270 V C 1.023 177.109 176.094 -0.013 0.000 1.044 270 V CA 2.133 64.415 62.300 -0.029 0.000 0.995 270 V CB -0.617 31.215 31.823 0.015 0.000 0.633 270 V HN 0.792 nan 8.190 nan 0.000 0.446 271 D N -1.211 119.200 120.400 0.018 0.000 2.516 271 D HA -0.006 4.633 4.640 -0.003 0.000 0.241 271 D C 1.584 177.910 176.300 0.043 0.000 1.246 271 D CA 0.363 54.382 54.000 0.031 0.000 0.808 271 D CB -0.405 40.428 40.800 0.056 0.000 1.147 271 D HN 0.499 nan 8.370 nan 0.000 0.527 272 E N 1.468 121.701 120.200 0.054 0.000 2.338 272 E HA -0.075 4.273 4.350 -0.003 0.000 0.197 272 E C 0.481 177.108 176.600 0.044 0.000 1.007 272 E CA 0.528 56.973 56.400 0.076 0.000 0.849 272 E CB 0.317 30.081 29.700 0.106 0.000 0.774 272 E HN 0.489 nan 8.360 nan 0.000 0.506 273 I N 1.407 121.968 120.570 -0.016 0.000 2.439 273 I HA 0.360 4.529 4.170 -0.003 0.000 0.285 273 I C -0.123 175.979 176.117 -0.026 0.000 1.021 273 I CA -1.023 60.253 61.300 -0.039 0.000 1.091 273 I CB 1.795 39.687 38.000 -0.180 0.000 1.242 273 I HN -0.058 nan 8.210 nan 0.000 0.439 274 A N 4.065 126.899 122.820 0.023 0.000 2.406 274 A HA 0.227 4.546 4.320 -0.003 0.000 0.243 274 A C 1.344 178.966 177.584 0.064 0.000 1.082 274 A CA 0.008 52.068 52.037 0.037 0.000 0.786 274 A CB 0.249 19.276 19.000 0.045 0.000 1.029 274 A HN 0.792 nan 8.150 nan 0.000 0.495 275 T N 0.605 115.200 114.554 0.069 0.000 2.848 275 T HA -0.182 4.166 4.350 -0.003 0.000 0.269 275 T C 1.215 175.981 174.700 0.110 0.000 1.081 275 T CA 2.248 64.406 62.100 0.097 0.000 1.125 275 T CB -0.471 68.441 68.868 0.073 0.000 0.848 275 T HN 0.901 nan 8.240 nan 0.000 0.503 276 D N 0.414 120.870 120.400 0.094 0.000 2.289 276 D HA -0.001 4.637 4.640 -0.003 0.000 0.207 276 D C 1.874 178.244 176.300 0.116 0.000 0.966 276 D CA 0.264 54.319 54.000 0.092 0.000 0.868 276 D CB -0.755 40.087 40.800 0.071 0.000 0.943 276 D HN 0.304 nan 8.370 nan 0.000 0.514 277 V N 1.337 121.334 119.914 0.138 0.000 2.407 277 V HA -0.221 3.897 4.120 -0.003 0.000 0.248 277 V C 1.537 177.754 176.094 0.205 0.000 1.055 277 V CA 1.920 64.326 62.300 0.176 0.000 1.049 277 V CB -0.662 31.285 31.823 0.207 0.000 0.662 277 V HN 0.059 nan 8.190 nan 0.000 0.455 278 D N 0.339 120.879 120.400 0.234 0.000 2.239 278 D HA -0.186 4.453 4.640 -0.003 0.000 0.202 278 D C 1.952 178.323 176.300 0.119 0.000 0.993 278 D CA 1.327 55.455 54.000 0.213 0.000 0.874 278 D CB -0.195 40.766 40.800 0.269 0.000 0.922 278 D HN 0.430 nan 8.370 nan 0.000 0.464 279 K N -0.176 120.290 120.400 0.111 0.000 2.373 279 K HA 0.088 4.407 4.320 -0.003 0.000 0.202 279 K C 0.517 177.169 176.600 0.088 0.000 1.025 279 K CA -0.073 56.263 56.287 0.083 0.000 1.115 279 K CB 0.788 33.331 32.500 0.071 0.000 0.858 279 K HN 0.192 nan 8.250 nan 0.000 0.525 280 T N -1.588 113.037 114.554 0.118 0.000 2.788 280 T HA 0.161 4.509 4.350 -0.003 0.000 0.287 280 T C -1.863 172.911 174.700 0.122 0.000 1.007 280 T CA -1.499 60.690 62.100 0.148 0.000 1.005 280 T CB 0.962 69.968 68.868 0.230 0.000 1.012 280 T HN -0.216 nan 8.240 nan 0.000 0.530 281 P HA 0.010 nan 4.420 nan 0.000 0.225 281 P C 0.659 177.957 177.300 -0.003 0.000 1.148 281 P CA 0.977 64.061 63.100 -0.026 0.000 0.779 281 P CB -0.115 31.473 31.700 -0.188 0.000 0.780 282 H N -1.160 117.973 119.070 0.106 0.000 2.551 282 H HA 0.329 4.883 4.556 -0.003 0.000 0.266 282 H C 0.807 176.229 175.328 0.156 0.000 0.964 282 H CA 0.025 56.135 56.048 0.103 0.000 1.180 282 H CB -0.269 29.535 29.762 0.069 0.000 1.408 282 H HN 0.030 nan 8.280 nan 0.000 0.563 283 A N 0.590 123.538 122.820 0.213 0.000 2.444 283 A HA 0.001 4.319 4.320 -0.003 0.000 0.273 283 A C 0.073 177.583 177.584 -0.123 0.000 1.136 283 A CA -0.101 51.903 52.037 -0.054 0.000 0.799 283 A CB -0.240 18.634 19.000 -0.211 0.000 1.081 283 A HN 0.757 nan 8.150 nan 0.000 0.509 284 W N 3.634 124.689 121.300 -0.409 0.000 2.036 284 W HA 0.077 4.736 4.660 -0.001 0.000 0.298 284 W C 0.144 176.558 176.519 -0.177 0.000 0.885 284 W CA -0.002 57.204 57.345 -0.232 0.000 1.488 284 W CB 0.272 29.697 29.460 -0.058 0.000 1.079 284 W HN 1.075 nan 8.180 nan 0.000 0.506 285 Y N -1.421 118.831 120.300 -0.081 0.000 2.224 285 Y HA -0.151 4.397 4.550 -0.003 0.000 0.289 285 Y C 1.786 177.566 175.900 -0.201 0.000 1.146 285 Y CA 1.149 59.135 58.100 -0.190 0.000 1.182 285 Y CB -1.647 36.590 38.460 -0.373 0.000 0.983 285 Y HN -0.237 nan 8.280 nan 0.000 0.524 286 F N 0.504 120.400 119.950 -0.089 0.000 2.234 286 F HA -0.055 4.470 4.527 -0.003 0.000 0.296 286 F C 2.192 177.885 175.800 -0.179 0.000 1.089 286 F CA 0.716 58.660 58.000 -0.095 0.000 1.343 286 F CB -1.002 37.920 39.000 -0.130 0.000 1.040 286 F HN 0.008 nan 8.300 nan 0.000 0.498 287 Q N 0.187 119.858 119.800 -0.215 0.000 2.170 287 Q HA -0.201 4.137 4.340 -0.003 0.000 0.203 287 Q C 2.182 178.144 176.000 -0.062 0.000 0.976 287 Q CA 1.385 57.000 55.803 -0.312 0.000 0.858 287 Q CB -0.551 27.638 28.738 -0.915 0.000 0.907 287 Q HN 0.538 nan 8.270 nan 0.000 0.433 288 Q N -0.088 119.713 119.800 0.002 0.000 2.046 288 Q HA -0.138 4.201 4.340 -0.003 0.000 0.200 288 Q C 1.902 177.988 176.000 0.144 0.000 0.975 288 Q CA 1.438 57.342 55.803 0.169 0.000 0.836 288 Q CB -0.197 28.671 28.738 0.217 0.000 0.896 288 Q HN 0.408 nan 8.270 nan 0.000 0.428 289 A N 0.509 123.405 122.820 0.126 0.000 1.933 289 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 289 A C 2.256 179.874 177.584 0.057 0.000 1.175 289 A CA 1.567 53.666 52.037 0.103 0.000 0.628 289 A CB -1.248 17.837 19.000 0.141 0.000 0.814 289 A HN 0.619 nan 8.150 nan 0.000 0.444 290 G N 0.017 108.851 108.800 0.056 0.000 2.432 290 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.219 290 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.219 290 G C 1.252 176.179 174.900 0.044 0.000 1.135 290 G CA 1.012 46.128 45.100 0.027 0.000 0.767 290 G HN 0.548 nan 8.290 nan 0.000 0.550 291 N N 1.144 119.955 118.700 0.185 0.000 2.512 291 N HA -0.036 4.702 4.740 -0.003 0.000 0.183 291 N C 2.238 177.837 175.510 0.148 0.000 1.073 291 N CA 0.872 54.129 53.050 0.344 0.000 0.911 291 N CB -0.451 38.371 38.487 0.558 0.000 0.964 291 N HN 0.311 nan 8.380 nan 0.000 0.447 292 G N 1.775 110.589 108.800 0.024 0.000 2.440 292 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.218 292 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.218 292 G C 1.452 176.224 174.900 -0.213 0.000 1.154 292 G CA 0.318 45.371 45.100 -0.078 0.000 0.767 292 G HN 0.183 nan 8.290 nan 0.000 0.552 293 I N 0.387 120.756 120.570 -0.335 0.000 2.163 293 I HA -0.100 4.068 4.170 -0.003 0.000 0.243 293 I C 2.527 178.315 176.117 -0.549 0.000 1.085 293 I CA 1.079 62.075 61.300 -0.506 0.000 1.347 293 I CB -1.181 36.369 38.000 -0.750 0.000 1.044 293 I HN 0.081 nan 8.210 nan 0.000 0.408 294 F N 1.032 120.926 119.950 -0.093 0.000 2.234 294 F HA 0.027 4.552 4.527 -0.003 0.000 0.296 294 F C 2.602 178.240 175.800 -0.271 0.000 1.089 294 F CA 0.826 58.712 58.000 -0.190 0.000 1.343 294 F CB -1.302 37.540 39.000 -0.264 0.000 1.040 294 F HN -0.003 nan 8.300 nan 0.000 0.498 295 A N 0.575 123.307 122.820 -0.148 0.000 1.877 295 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 295 A C 2.334 179.851 177.584 -0.112 0.000 1.186 295 A CA 1.583 53.538 52.037 -0.137 0.000 0.620 295 A CB -0.591 18.375 19.000 -0.057 0.000 0.822 295 A HN 0.328 nan 8.150 nan 0.000 0.443 296 R N -0.837 119.562 120.500 -0.170 0.000 2.153 296 R HA -0.019 4.319 4.340 -0.003 0.000 0.218 296 R C 2.351 178.617 176.300 -0.058 0.000 1.072 296 R CA 0.974 56.969 56.100 -0.175 0.000 0.990 296 R CB -0.281 29.742 30.300 -0.462 0.000 0.889 296 R HN 0.648 nan 8.270 nan 0.000 0.452 297 Q N 0.648 120.411 119.800 -0.062 0.000 2.061 297 Q HA -0.148 4.191 4.340 -0.003 0.000 0.204 297 Q C 2.251 178.263 176.000 0.020 0.000 0.984 297 Q CA 1.777 57.580 55.803 -0.000 0.000 0.846 297 Q CB -0.149 28.602 28.738 0.022 0.000 0.902 297 Q HN 0.370 nan 8.270 nan 0.000 0.421 298 A N 0.479 123.299 122.820 -0.001 0.000 1.902 298 A HA -0.184 4.135 4.320 -0.003 0.000 0.217 298 A C 1.980 179.581 177.584 0.029 0.000 1.181 298 A CA 1.117 53.157 52.037 0.005 0.000 0.623 298 A CB -0.545 18.435 19.000 -0.033 0.000 0.818 298 A HN 0.296 nan 8.150 nan 0.000 0.443 299 L N -0.395 120.848 121.223 0.034 0.000 2.056 299 L HA -0.048 4.291 4.340 -0.003 0.000 0.207 299 L C 2.401 179.318 176.870 0.079 0.000 1.078 299 L CA 1.387 56.266 54.840 0.064 0.000 0.749 299 L CB -0.467 41.641 42.059 0.081 0.000 0.901 299 L HN 0.395 nan 8.230 nan 0.000 0.433 300 L N -1.526 119.751 121.223 0.089 0.000 2.056 300 L HA -0.172 4.166 4.340 -0.003 0.000 0.207 300 L C 2.589 179.504 176.870 0.074 0.000 1.078 300 L CA 1.089 55.983 54.840 0.090 0.000 0.749 300 L CB -0.793 41.327 42.059 0.102 0.000 0.901 300 L HN 0.302 nan 8.230 nan 0.000 0.433 301 A N 0.425 123.285 122.820 0.067 0.000 1.858 301 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 301 A C 2.214 179.848 177.584 0.084 0.000 1.190 301 A CA 1.396 53.472 52.037 0.066 0.000 0.617 301 A CB -0.761 18.270 19.000 0.051 0.000 0.827 301 A HN 0.337 nan 8.150 nan 0.000 0.443 302 L N -0.605 120.666 121.223 0.081 0.000 2.046 302 L HA -0.159 4.180 4.340 -0.003 0.000 0.208 302 L C 2.506 179.461 176.870 0.143 0.000 1.077 302 L CA 1.029 55.931 54.840 0.104 0.000 0.747 302 L CB -0.676 41.432 42.059 0.082 0.000 0.896 302 L HN 0.237 nan 8.230 nan 0.000 0.432 303 V N 0.062 120.029 119.914 0.088 0.000 2.343 303 V HA -0.240 3.878 4.120 -0.003 0.000 0.247 303 V C 2.124 178.230 176.094 0.020 0.000 1.051 303 V CA 1.648 63.961 62.300 0.022 0.000 1.036 303 V CB -0.168 31.656 31.823 0.003 0.000 0.654 303 V HN 0.365 nan 8.190 nan 0.000 0.451 304 L N -0.942 120.343 121.223 0.103 0.000 2.585 304 L HA 0.205 4.543 4.340 -0.003 0.000 0.226 304 L C 0.743 177.783 176.870 0.282 0.000 1.113 304 L CA 0.279 55.202 54.840 0.139 0.000 0.876 304 L CB -0.021 42.089 42.059 0.085 0.000 1.072 304 L HN 0.294 nan 8.230 nan 0.000 0.468 305 N N -0.022 118.850 118.700 0.286 0.000 2.342 305 N HA 0.246 4.984 4.740 -0.003 0.000 0.293 305 N C 0.390 175.902 175.510 0.003 0.000 1.026 305 N CA -0.406 52.734 53.050 0.150 0.000 0.857 305 N CB 1.883 40.412 38.487 0.069 0.000 1.256 305 N HN 0.031 nan 8.380 nan 0.000 0.484 306 R N 0.649 120.891 120.500 -0.431 0.000 2.066 306 R HA 0.014 4.353 4.340 -0.003 0.000 0.232 306 R C -0.372 175.702 176.300 -0.376 0.000 1.131 306 R CA 0.999 56.540 56.100 -0.933 0.000 0.955 306 R CB 0.057 29.887 30.300 -0.784 0.000 0.851 306 R HN 0.570 nan 8.270 nan 0.000 0.432 307 D N 0.104 120.382 120.400 -0.203 0.000 2.780 307 D HA 0.313 4.952 4.640 -0.003 0.000 0.242 307 D C -1.382 174.885 176.300 -0.055 0.000 1.135 307 D CA -0.552 53.386 54.000 -0.104 0.000 0.859 307 D CB 2.516 43.262 40.800 -0.090 0.000 1.530 307 D HN -0.160 nan 8.370 nan 0.000 0.493 308 L N 2.164 123.373 121.223 -0.023 0.000 2.482 308 L HA 0.341 4.680 4.340 -0.003 0.000 0.269 308 L C -1.340 175.529 176.870 -0.002 0.000 0.967 308 L CA -0.903 53.933 54.840 -0.007 0.000 0.851 308 L CB 1.691 43.757 42.059 0.011 0.000 1.242 308 L HN 0.218 nan 8.230 nan 0.000 0.404 309 V N 5.435 125.347 119.914 -0.004 0.000 2.347 309 V HA 0.808 4.927 4.120 -0.003 0.000 0.280 309 V C -0.193 175.902 176.094 0.002 0.000 1.021 309 V CA -0.474 61.825 62.300 -0.001 0.000 0.847 309 V CB 0.840 32.660 31.823 -0.004 0.000 0.990 309 V HN 0.829 nan 8.190 nan 0.000 0.444 310 L N 0.000 121.225 121.223 0.004 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.842 54.840 0.004 0.000 0.813 310 L CB 0.000 42.063 42.059 0.006 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502