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 2qgf_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 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 1 A CB 0.000 18.926 19.000 -0.124 0.000 0.831 2 N N 2.675 121.365 118.700 -0.016 0.000 2.237 2 N HA 0.125 4.863 4.740 -0.003 0.000 0.245 2 N C -1.660 173.905 175.510 0.091 0.000 1.239 2 N CA 0.322 53.397 53.050 0.041 0.000 0.842 2 N CB 0.283 38.796 38.487 0.043 0.000 1.089 2 N HN 0.233 nan 8.380 nan 0.000 0.454 3 P HA -0.180 nan 4.420 nan 0.000 0.217 3 P C 0.793 178.134 177.300 0.068 0.000 1.151 3 P CA 1.346 64.481 63.100 0.059 0.000 0.849 3 P CB 0.119 31.846 31.700 0.043 0.000 0.787 4 L N -3.899 117.372 121.223 0.080 0.000 2.567 4 L HA 0.074 4.412 4.340 -0.003 0.000 0.225 4 L C 0.998 177.916 176.870 0.079 0.000 1.119 4 L CA -0.474 54.406 54.840 0.066 0.000 0.871 4 L CB -0.637 41.458 42.059 0.061 0.000 1.036 4 L HN -0.004 nan 8.230 nan 0.000 0.459 5 Y N 2.901 123.195 120.300 -0.009 0.000 2.865 5 Y HA -0.206 4.342 4.550 -0.003 0.000 0.338 5 Y C 0.939 176.816 175.900 -0.038 0.000 1.269 5 Y CA 0.231 58.322 58.100 -0.015 0.000 1.585 5 Y CB 0.312 38.765 38.460 -0.011 0.000 1.224 5 Y HN 0.238 nan 8.280 nan 0.000 0.554 6 Q N 1.673 121.074 119.800 -0.664 0.000 2.348 6 Q HA -0.301 4.037 4.340 -0.003 0.000 0.221 6 Q C -0.293 175.467 176.000 -0.399 0.000 0.735 6 Q CA 1.368 56.818 55.803 -0.588 0.000 1.351 6 Q CB -1.194 27.108 28.738 -0.726 0.000 1.640 6 Q HN 0.764 nan 8.270 nan 0.000 0.667 7 K N 0.472 120.715 120.400 -0.262 0.000 2.107 7 K HA 0.260 4.578 4.320 -0.003 0.000 0.251 7 K C 0.081 176.543 176.600 -0.230 0.000 1.012 7 K CA -0.506 55.645 56.287 -0.226 0.000 0.920 7 K CB 0.518 32.972 32.500 -0.076 0.000 1.033 7 K HN 0.094 nan 8.250 nan 0.000 0.478 8 H N 1.717 120.771 119.070 -0.027 0.000 2.467 8 H HA 0.228 4.782 4.556 -0.003 0.000 0.331 8 H C -0.146 175.185 175.328 0.006 0.000 1.120 8 H CA -0.365 55.673 56.048 -0.016 0.000 1.270 8 H CB 0.973 30.721 29.762 -0.022 0.000 1.466 8 H HN 0.262 nan 8.280 nan 0.000 0.504 9 I N 5.196 125.859 120.570 0.155 0.000 2.395 9 I HA -0.006 4.162 4.170 -0.003 0.000 0.282 9 I C 0.912 177.089 176.117 0.100 0.000 1.107 9 I CA -0.086 61.283 61.300 0.115 0.000 1.210 9 I CB 0.002 38.074 38.000 0.119 0.000 1.456 9 I HN 0.458 nan 8.210 nan 0.000 0.504 10 I N 1.790 122.408 120.570 0.081 0.000 2.685 10 I HA 0.073 4.241 4.170 -0.003 0.000 0.251 10 I C 1.199 177.351 176.117 0.058 0.000 1.102 10 I CA 0.919 62.248 61.300 0.049 0.000 1.442 10 I CB -0.311 37.696 38.000 0.011 0.000 1.194 10 I HN 0.438 nan 8.210 nan 0.000 0.448 11 S N -0.311 115.423 115.700 0.057 0.000 2.548 11 S HA 0.427 4.895 4.470 -0.003 0.000 0.286 11 S C 0.489 175.128 174.600 0.065 0.000 1.098 11 S CA -0.544 57.692 58.200 0.060 0.000 0.930 11 S CB 1.891 65.115 63.200 0.040 0.000 1.070 11 S HN 0.068 nan 8.310 nan 0.000 0.480 12 I N 3.439 124.053 120.570 0.073 0.000 2.454 12 I HA -0.049 4.119 4.170 -0.003 0.000 0.254 12 I C 1.810 177.962 176.117 0.058 0.000 1.156 12 I CA 1.224 62.568 61.300 0.073 0.000 1.433 12 I CB -0.307 37.741 38.000 0.080 0.000 1.082 12 I HN 0.681 nan 8.210 nan 0.000 0.432 13 N N 0.659 119.388 118.700 0.048 0.000 2.443 13 N HA -0.146 4.592 4.740 -0.003 0.000 0.184 13 N C 0.931 176.457 175.510 0.025 0.000 1.037 13 N CA 1.039 54.109 53.050 0.033 0.000 0.896 13 N CB -0.264 38.238 38.487 0.025 0.000 0.959 13 N HN 0.409 nan 8.380 nan 0.000 0.442 14 D N -0.060 120.359 120.400 0.032 0.000 2.349 14 D HA 0.116 4.754 4.640 -0.003 0.000 0.215 14 D C 0.255 176.573 176.300 0.030 0.000 1.016 14 D CA 0.218 54.235 54.000 0.028 0.000 0.870 14 D CB 0.420 41.240 40.800 0.034 0.000 0.917 14 D HN 0.200 nan 8.370 nan 0.000 0.524 15 L N 1.055 122.300 121.223 0.037 0.000 2.295 15 L HA 0.306 4.644 4.340 -0.003 0.000 0.285 15 L C 0.680 177.563 176.870 0.021 0.000 1.035 15 L CA -0.691 54.172 54.840 0.038 0.000 0.806 15 L CB 1.648 43.742 42.059 0.059 0.000 1.214 15 L HN -0.109 nan 8.230 nan 0.000 0.426 16 S N 2.627 118.332 115.700 0.008 0.000 2.669 16 S HA 0.286 4.754 4.470 -0.003 0.000 0.270 16 S C 1.030 175.605 174.600 -0.042 0.000 1.225 16 S CA -0.706 57.480 58.200 -0.023 0.000 0.991 16 S CB 1.538 64.726 63.200 -0.020 0.000 0.987 16 S HN 0.712 nan 8.310 nan 0.000 0.552 17 R N 0.327 120.752 120.500 -0.125 0.000 2.105 17 R HA -0.157 4.181 4.340 -0.003 0.000 0.239 17 R C 0.787 177.059 176.300 -0.046 0.000 1.135 17 R CA 1.969 57.932 56.100 -0.229 0.000 0.967 17 R CB -0.742 29.318 30.300 -0.400 0.000 0.861 17 R HN 0.736 nan 8.270 nan 0.000 0.442 18 D N 0.516 120.904 120.400 -0.020 0.000 2.144 18 D HA -0.128 4.510 4.640 -0.003 0.000 0.200 18 D C 1.418 177.748 176.300 0.050 0.000 0.978 18 D CA 1.040 55.055 54.000 0.024 0.000 0.833 18 D CB -0.251 40.557 40.800 0.013 0.000 0.961 18 D HN 0.269 nan 8.370 nan 0.000 0.470 19 D N 0.497 120.924 120.400 0.045 0.000 2.097 19 D HA -0.071 4.567 4.640 -0.003 0.000 0.197 19 D C 2.464 178.815 176.300 0.085 0.000 0.984 19 D CA 0.353 54.388 54.000 0.058 0.000 0.826 19 D CB -0.271 40.559 40.800 0.050 0.000 0.973 19 D HN 0.226 nan 8.370 nan 0.000 0.460 20 L N 0.736 122.028 121.223 0.116 0.000 1.990 20 L HA -0.232 4.107 4.340 -0.003 0.000 0.213 20 L C 2.044 179.018 176.870 0.174 0.000 1.072 20 L CA 1.395 56.339 54.840 0.173 0.000 0.755 20 L CB -0.715 41.521 42.059 0.295 0.000 0.889 20 L HN 0.019 nan 8.230 nan 0.000 0.432 21 N N -0.141 118.678 118.700 0.199 0.000 2.166 21 N HA -0.206 4.532 4.740 -0.003 0.000 0.186 21 N C 1.727 177.296 175.510 0.099 0.000 1.019 21 N CA 0.879 54.030 53.050 0.167 0.000 0.856 21 N CB -0.149 38.448 38.487 0.183 0.000 0.993 21 N HN 0.154 nan 8.380 nan 0.000 0.426 22 L N 0.727 121.998 121.223 0.079 0.000 2.017 22 L HA -0.087 4.251 4.340 -0.003 0.000 0.208 22 L C 1.811 178.703 176.870 0.036 0.000 1.073 22 L CA 1.450 56.322 54.840 0.053 0.000 0.745 22 L CB -0.564 41.525 42.059 0.049 0.000 0.894 22 L HN -0.027 nan 8.230 nan 0.000 0.432 23 V N -0.020 119.918 119.914 0.040 0.000 2.295 23 V HA -0.298 3.821 4.120 -0.003 0.000 0.246 23 V C 2.610 178.679 176.094 -0.042 0.000 1.049 23 V CA 2.018 64.323 62.300 0.010 0.000 1.024 23 V CB -0.643 31.197 31.823 0.028 0.000 0.648 23 V HN 0.462 nan 8.190 nan 0.000 0.447 24 L N -0.015 121.204 121.223 -0.007 0.000 2.141 24 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 24 L C 2.703 179.550 176.870 -0.038 0.000 1.094 24 L CA 1.532 56.352 54.840 -0.033 0.000 0.763 24 L CB -0.951 41.171 42.059 0.105 0.000 0.908 24 L HN 0.388 nan 8.230 nan 0.000 0.437 25 A N 0.064 122.889 122.820 0.008 0.000 1.897 25 A HA -0.140 4.178 4.320 -0.003 0.000 0.215 25 A C 2.367 179.938 177.584 -0.021 0.000 1.181 25 A CA 2.008 54.055 52.037 0.016 0.000 0.620 25 A CB -0.761 18.258 19.000 0.032 0.000 0.821 25 A HN 0.359 nan 8.150 nan 0.000 0.443 26 T N 0.526 115.059 114.554 -0.035 0.000 2.788 26 T HA -0.014 4.334 4.350 -0.003 0.000 0.268 26 T C 2.189 176.840 174.700 -0.082 0.000 1.044 26 T CA 1.463 63.540 62.100 -0.038 0.000 1.139 26 T CB -0.431 68.424 68.868 -0.022 0.000 0.867 26 T HN 0.573 nan 8.240 nan 0.000 0.454 27 A N 1.629 124.333 122.820 -0.194 0.000 1.877 27 A HA 0.148 4.466 4.320 -0.003 0.000 0.216 27 A C 2.687 180.094 177.584 -0.296 0.000 1.186 27 A CA 1.830 53.662 52.037 -0.343 0.000 0.620 27 A CB -1.186 17.325 19.000 -0.814 0.000 0.822 27 A HN 0.510 nan 8.150 nan 0.000 0.443 28 A N -0.250 122.442 122.820 -0.213 0.000 1.902 28 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 28 A C 2.128 179.705 177.584 -0.012 0.000 1.181 28 A CA 1.907 53.970 52.037 0.043 0.000 0.623 28 A CB -0.440 18.654 19.000 0.157 0.000 0.818 28 A HN 0.557 nan 8.150 nan 0.000 0.443 29 K N -0.554 119.835 120.400 -0.019 0.000 2.026 29 K HA -0.013 4.305 4.320 -0.003 0.000 0.208 29 K C 1.830 178.424 176.600 -0.009 0.000 1.048 29 K CA 1.376 57.657 56.287 -0.010 0.000 0.929 29 K CB -0.381 32.118 32.500 -0.002 0.000 0.713 29 K HN 0.436 nan 8.250 nan 0.000 0.439 30 L N 1.202 122.427 121.223 0.002 0.000 2.191 30 L HA -0.187 4.151 4.340 -0.003 0.000 0.212 30 L C 2.524 179.428 176.870 0.056 0.000 1.103 30 L CA 1.140 56.014 54.840 0.057 0.000 0.769 30 L CB -0.227 41.895 42.059 0.104 0.000 0.908 30 L HN 0.173 nan 8.230 nan 0.000 0.438 31 K N 0.092 120.434 120.400 -0.098 0.000 2.103 31 K HA -0.121 4.197 4.320 -0.003 0.000 0.204 31 K C 2.112 178.597 176.600 -0.192 0.000 1.052 31 K CA 1.104 57.140 56.287 -0.418 0.000 0.945 31 K CB 0.004 32.031 32.500 -0.788 0.000 0.722 31 K HN 0.241 nan 8.250 nan 0.000 0.443 32 A N 1.427 124.189 122.820 -0.097 0.000 1.840 32 A HA -0.044 4.274 4.320 -0.003 0.000 0.214 32 A C 0.400 177.974 177.584 -0.016 0.000 1.198 32 A CA 1.153 53.162 52.037 -0.048 0.000 0.608 32 A CB -0.199 18.786 19.000 -0.026 0.000 0.839 32 A HN 0.377 nan 8.150 nan 0.000 0.443 33 N N 0.817 119.516 118.700 -0.001 0.000 2.696 33 N HA 0.383 5.121 4.740 -0.003 0.000 0.246 33 N C -3.136 172.391 175.510 0.029 0.000 1.057 33 N CA -1.231 51.827 53.050 0.013 0.000 0.867 33 N CB 0.899 39.392 38.487 0.011 0.000 1.141 33 N HN 0.096 nan 8.380 nan 0.000 0.517 34 P HA 0.070 nan 4.420 nan 0.000 0.268 34 P C -0.283 177.046 177.300 0.049 0.000 1.205 34 P CA 0.085 63.225 63.100 0.066 0.000 0.771 34 P CB 0.649 32.396 31.700 0.079 0.000 0.858 35 Q N 3.410 123.241 119.800 0.051 0.000 2.907 35 Q HA 0.170 4.508 4.340 -0.003 0.000 0.262 35 Q C -1.818 174.202 176.000 0.034 0.000 0.997 35 Q CA -1.570 54.254 55.803 0.035 0.000 0.797 35 Q CB 1.168 29.924 28.738 0.031 0.000 1.228 35 Q HN 0.415 nan 8.270 nan 0.000 0.466 36 P HA -0.102 nan 4.420 nan 0.000 0.236 36 P C 0.033 177.342 177.300 0.015 0.000 1.172 36 P CA 1.019 64.137 63.100 0.030 0.000 0.759 36 P CB 0.568 32.286 31.700 0.030 0.000 0.843 37 E N -1.730 118.471 120.200 0.002 0.000 2.789 37 E HA 0.078 4.426 4.350 -0.003 0.000 0.217 37 E C 1.275 177.860 176.600 -0.025 0.000 0.970 37 E CA -0.315 56.071 56.400 -0.024 0.000 1.201 37 E CB -0.050 29.629 29.700 -0.036 0.000 1.069 37 E HN -0.022 nan 8.360 nan 0.000 0.499 38 L N 0.717 121.939 121.223 -0.001 0.000 2.013 38 L HA -0.143 4.195 4.340 -0.003 0.000 0.212 38 L C 1.454 178.329 176.870 0.007 0.000 1.073 38 L CA 1.974 56.819 54.840 0.007 0.000 0.753 38 L CB -0.066 42.006 42.059 0.021 0.000 0.890 38 L HN 0.200 nan 8.230 nan 0.000 0.432 39 L N -0.363 120.865 121.223 0.008 0.000 2.685 39 L HA 0.102 4.440 4.340 -0.003 0.000 0.233 39 L C 0.751 177.615 176.870 -0.009 0.000 1.173 39 L CA -0.247 54.603 54.840 0.016 0.000 0.961 39 L CB -0.414 41.663 42.059 0.029 0.000 1.217 39 L HN 0.165 nan 8.230 nan 0.000 0.478 40 K N 0.835 121.191 120.400 -0.073 0.000 2.491 40 K HA -0.128 4.190 4.320 -0.003 0.000 0.279 40 K C 0.126 176.595 176.600 -0.218 0.000 1.026 40 K CA 0.589 56.753 56.287 -0.206 0.000 1.070 40 K CB 0.139 32.439 32.500 -0.333 0.000 0.887 40 K HN 0.262 nan 8.250 nan 0.000 0.481 41 H N -0.027 119.067 119.070 0.041 0.000 3.620 41 H HA -0.116 4.438 4.556 -0.003 0.000 0.169 41 H C -0.607 174.746 175.328 0.041 0.000 0.912 41 H CA 0.696 56.767 56.048 0.039 0.000 1.226 41 H CB -0.921 28.862 29.762 0.035 0.000 0.963 41 H HN 0.543 nan 8.280 nan 0.000 0.401 42 K N 1.222 121.698 120.400 0.127 0.000 2.098 42 K HA 0.684 5.002 4.320 -0.003 0.000 0.261 42 K C 0.450 177.098 176.600 0.080 0.000 0.987 42 K CA -0.697 55.647 56.287 0.095 0.000 0.916 42 K CB 1.960 34.502 32.500 0.070 0.000 1.039 42 K HN -0.027 nan 8.250 nan 0.000 0.455 43 V N 3.566 123.523 119.914 0.073 0.000 2.483 43 V HA 0.438 4.556 4.120 -0.003 0.000 0.297 43 V C -0.095 176.031 176.094 0.053 0.000 1.027 43 V CA -0.768 61.572 62.300 0.065 0.000 0.855 43 V CB 1.360 33.230 31.823 0.077 0.000 0.995 43 V HN 0.544 nan 8.190 nan 0.000 0.424 44 I N 3.660 124.247 120.570 0.030 0.000 2.441 44 I HA 0.709 4.878 4.170 -0.003 0.000 0.295 44 I C 0.448 176.566 176.117 0.001 0.000 0.994 44 I CA -0.694 60.612 61.300 0.009 0.000 1.144 44 I CB 1.984 39.976 38.000 -0.013 0.000 1.314 44 I HN 0.654 nan 8.210 nan 0.000 0.445 45 A N 4.107 126.923 122.820 -0.008 0.000 2.276 45 A HA 0.404 4.722 4.320 -0.003 0.000 0.300 45 A C 0.044 177.561 177.584 -0.110 0.000 1.235 45 A CA -0.279 51.742 52.037 -0.026 0.000 0.867 45 A CB 0.769 19.773 19.000 0.007 0.000 1.137 45 A HN 0.635 nan 8.150 nan 0.000 0.527 46 S N 2.143 117.769 115.700 -0.123 0.000 2.592 46 S HA 0.294 4.762 4.470 -0.003 0.000 0.305 46 S C -0.420 173.980 174.600 -0.333 0.000 1.118 46 S CA -0.464 57.672 58.200 -0.105 0.000 1.075 46 S CB -0.838 62.364 63.200 0.003 0.000 1.107 46 S HN 0.693 nan 8.310 nan 0.000 0.503 47 C N 6.448 125.416 119.300 -0.554 0.000 2.125 47 C HA 0.423 4.881 4.460 -0.003 0.000 0.355 47 C C -0.189 174.190 174.990 -1.019 0.000 1.047 47 C CA -0.883 57.446 59.018 -1.148 0.000 1.501 47 C CB -2.076 25.226 27.740 -0.730 0.000 1.783 47 C HN 0.781 nan 8.230 nan 0.000 0.455 48 F N 2.573 122.015 119.950 -0.847 0.000 2.451 48 F HA 0.310 4.835 4.527 -0.003 0.000 0.356 48 F C 0.963 176.625 175.800 -0.229 0.000 1.178 48 F CA -0.840 56.946 58.000 -0.357 0.000 1.210 48 F CB -0.123 38.752 39.000 -0.209 0.000 1.504 48 F HN 0.519 nan 8.300 nan 0.000 0.598 49 F N 0.071 120.038 119.950 0.029 0.000 2.365 49 F HA -0.069 4.456 4.527 -0.003 0.000 0.300 49 F C 1.334 177.129 175.800 -0.009 0.000 1.090 49 F CA 0.593 58.641 58.000 0.079 0.000 1.408 49 F CB -0.050 38.896 39.000 -0.090 0.000 1.060 49 F HN 0.275 nan 8.300 nan 0.000 0.534 50 E N 0.876 121.177 120.200 0.168 0.000 2.176 50 E HA 0.565 4.913 4.350 -0.003 0.000 0.267 50 E C -0.831 175.890 176.600 0.202 0.000 0.893 50 E CA -0.860 55.612 56.400 0.120 0.000 0.761 50 E CB 1.399 31.146 29.700 0.077 0.000 1.133 50 E HN 0.042 nan 8.360 nan 0.000 0.409 51 A N 3.332 126.243 122.820 0.152 0.000 2.401 51 A HA 0.406 4.724 4.320 -0.003 0.000 0.259 51 A C -0.188 177.475 177.584 0.131 0.000 1.103 51 A CA -0.097 52.025 52.037 0.142 0.000 0.789 51 A CB 0.856 19.898 19.000 0.069 0.000 1.035 51 A HN 0.419 nan 8.150 nan 0.000 0.491 52 S N 1.496 117.247 115.700 0.087 0.000 2.382 52 S HA 0.297 4.765 4.470 -0.003 0.000 0.228 52 S C 0.693 175.235 174.600 -0.096 0.000 0.996 52 S CA 0.011 58.248 58.200 0.061 0.000 1.094 52 S CB 0.351 63.674 63.200 0.205 0.000 1.209 52 S HN 0.711 nan 8.310 nan 0.000 0.420 53 T N 4.892 119.403 114.554 -0.071 0.000 2.737 53 T HA -0.130 4.218 4.350 -0.003 0.000 0.265 53 T C 2.059 176.718 174.700 -0.067 0.000 1.038 53 T CA 1.731 63.771 62.100 -0.100 0.000 1.144 53 T CB -0.172 68.664 68.868 -0.054 0.000 0.866 53 T HN 0.794 nan 8.240 nan 0.000 0.434 54 R N 1.077 121.575 120.500 -0.002 0.000 2.083 54 R HA -0.079 4.259 4.340 -0.003 0.000 0.237 54 R C 2.417 178.742 176.300 0.042 0.000 1.137 54 R CA 1.789 57.906 56.100 0.029 0.000 0.951 54 R CB -1.374 28.967 30.300 0.069 0.000 0.851 54 R HN 0.214 nan 8.270 nan 0.000 0.434 55 T N 0.749 115.357 114.554 0.091 0.000 2.821 55 T HA -0.095 4.253 4.350 -0.003 0.000 0.267 55 T C 1.843 176.642 174.700 0.166 0.000 1.046 55 T CA 1.440 63.665 62.100 0.207 0.000 1.139 55 T CB -0.167 68.940 68.868 0.398 0.000 0.871 55 T HN 0.344 nan 8.240 nan 0.000 0.454 56 R N 0.633 120.993 120.500 -0.233 0.000 2.062 56 R HA 0.058 4.396 4.340 -0.003 0.000 0.231 56 R C 2.388 178.603 176.300 -0.141 0.000 1.136 56 R CA 1.065 56.836 56.100 -0.549 0.000 0.948 56 R CB -0.451 29.209 30.300 -1.066 0.000 0.845 56 R HN 0.321 nan 8.270 nan 0.000 0.430 57 L N 0.501 121.658 121.223 -0.109 0.000 2.079 57 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 57 L C 2.737 179.612 176.870 0.009 0.000 1.081 57 L CA 1.710 56.528 54.840 -0.037 0.000 0.752 57 L CB -0.500 41.536 42.059 -0.037 0.000 0.896 57 L HN 0.374 nan 8.230 nan 0.000 0.433 58 S N -0.358 115.350 115.700 0.014 0.000 2.355 58 S HA -0.167 4.301 4.470 -0.003 0.000 0.222 58 S C 2.002 176.598 174.600 -0.006 0.000 1.031 58 S CA 0.920 59.107 58.200 -0.021 0.000 0.993 58 S CB -0.384 62.786 63.200 -0.049 0.000 0.859 58 S HN 0.322 nan 8.310 nan 0.000 0.453 59 F N 1.694 121.656 119.950 0.020 0.000 2.102 59 F HA -0.029 4.497 4.527 -0.003 0.000 0.298 59 F C 2.714 178.505 175.800 -0.015 0.000 1.105 59 F CA 1.851 59.873 58.000 0.036 0.000 1.239 59 F CB -0.189 38.888 39.000 0.129 0.000 0.991 59 F HN 0.308 nan 8.300 nan 0.000 0.474 60 E N -0.788 119.527 120.200 0.193 0.000 2.110 60 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 60 E C 2.053 178.664 176.600 0.020 0.000 0.988 60 E CA 1.718 58.143 56.400 0.042 0.000 0.804 60 E CB -0.242 29.484 29.700 0.043 0.000 0.745 60 E HN 0.332 nan 8.360 nan 0.000 0.458 61 T N 0.339 114.936 114.554 0.072 0.000 2.746 61 T HA -0.118 4.230 4.350 -0.003 0.000 0.267 61 T C 2.097 176.813 174.700 0.027 0.000 1.039 61 T CA 1.215 63.363 62.100 0.081 0.000 1.142 61 T CB -0.142 68.736 68.868 0.018 0.000 0.866 61 T HN 0.046 nan 8.240 nan 0.000 0.444 62 S N 1.235 116.928 115.700 -0.011 0.000 2.370 62 S HA -0.053 4.415 4.470 -0.003 0.000 0.226 62 S C 2.095 176.691 174.600 -0.006 0.000 1.033 62 S CA 1.213 59.396 58.200 -0.028 0.000 1.011 62 S CB -0.366 62.812 63.200 -0.036 0.000 0.852 62 S HN 0.440 nan 8.310 nan 0.000 0.457 63 M N 0.423 120.004 119.600 -0.033 0.000 2.117 63 M HA -0.120 4.358 4.480 -0.003 0.000 0.262 63 M C 2.039 178.251 176.300 -0.147 0.000 1.065 63 M CA 1.302 56.538 55.300 -0.107 0.000 1.114 63 M CB -0.553 31.930 32.600 -0.195 0.000 1.361 63 M HN 0.306 nan 8.290 nan 0.000 0.408 64 H N -0.027 119.063 119.070 0.033 0.000 2.423 64 H HA 0.025 4.579 4.556 -0.003 0.000 0.297 64 H C 2.152 177.489 175.328 0.014 0.000 1.075 64 H CA 1.073 57.132 56.048 0.019 0.000 1.342 64 H CB -0.234 29.535 29.762 0.012 0.000 1.395 64 H HN 0.246 nan 8.280 nan 0.000 0.530 65 R N 0.629 121.192 120.500 0.106 0.000 2.189 65 R HA -0.003 4.335 4.340 -0.003 0.000 0.223 65 R C 1.774 178.108 176.300 0.058 0.000 1.092 65 R CA 0.388 56.531 56.100 0.071 0.000 0.989 65 R CB -0.292 30.033 30.300 0.041 0.000 0.876 65 R HN 0.334 nan 8.270 nan 0.000 0.457 66 L N -0.579 120.672 121.223 0.047 0.000 2.700 66 L HA 0.224 4.562 4.340 -0.003 0.000 0.234 66 L C 0.986 177.872 176.870 0.027 0.000 1.156 66 L CA 0.291 55.153 54.840 0.036 0.000 0.946 66 L CB 0.360 42.439 42.059 0.032 0.000 1.216 66 L HN 0.319 nan 8.230 nan 0.000 0.493 67 G N 0.227 109.052 108.800 0.042 0.000 2.179 67 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.260 67 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.260 67 G C 0.484 175.405 174.900 0.035 0.000 0.977 67 G CA 0.137 45.257 45.100 0.033 0.000 0.641 67 G HN 0.498 nan 8.290 nan 0.000 0.533 68 A N -0.045 122.792 122.820 0.028 0.000 2.332 68 A HA 0.773 5.091 4.320 -0.003 0.000 0.258 68 A C 0.830 178.433 177.584 0.033 0.000 1.087 68 A CA 0.962 53.011 52.037 0.019 0.000 0.802 68 A CB 0.621 19.618 19.000 -0.005 0.000 1.042 68 A HN 0.938 nan 8.150 nan 0.000 0.489 69 S N -1.108 114.621 115.700 0.049 0.000 2.672 69 S HA 0.611 5.079 4.470 -0.003 0.000 0.276 69 S C -0.527 174.088 174.600 0.025 0.000 1.207 69 S CA -0.433 57.815 58.200 0.081 0.000 1.002 69 S CB 1.257 64.511 63.200 0.089 0.000 0.998 69 S HN 0.649 nan 8.310 nan 0.000 0.542 70 V N 2.355 122.304 119.914 0.058 0.000 2.623 70 V HA 0.608 4.726 4.120 -0.003 0.000 0.304 70 V C -0.592 175.536 176.094 0.056 0.000 1.054 70 V CA -0.729 61.583 62.300 0.019 0.000 0.882 70 V CB 1.617 33.425 31.823 -0.026 0.000 1.002 70 V HN 0.746 nan 8.190 nan 0.000 0.424 71 V N 1.400 121.342 119.914 0.048 0.000 2.914 71 V HA 1.165 5.283 4.120 -0.003 0.000 0.314 71 V C 0.076 176.201 176.094 0.051 0.000 1.084 71 V CA 0.150 62.491 62.300 0.069 0.000 0.963 71 V CB 1.513 33.393 31.823 0.095 0.000 1.025 71 V HN 1.493 nan 8.190 nan 0.000 0.432 72 G N 1.651 110.498 108.800 0.077 0.000 2.333 72 G HA2 0.636 4.594 3.960 -0.003 0.000 0.288 72 G HA3 0.636 4.594 3.960 -0.003 0.000 0.288 72 G C -1.509 173.455 174.900 0.107 0.000 1.286 72 G CA 0.003 45.100 45.100 -0.004 0.000 0.865 72 G HN 2.086 nan 8.290 nan 0.000 0.506 73 F N -1.554 118.382 119.950 -0.025 0.000 2.831 73 F HA 0.910 5.435 4.527 -0.003 0.000 0.318 73 F C -0.014 175.774 175.800 -0.020 0.000 1.174 73 F CA -0.531 57.444 58.000 -0.040 0.000 0.918 73 F CB 1.195 40.147 39.000 -0.080 0.000 1.364 73 F HN 1.064 nan 8.300 nan 0.000 0.475 74 S N -1.679 114.158 115.700 0.229 0.000 2.840 74 S HA 0.385 4.853 4.470 -0.003 0.000 0.307 74 S C -1.387 173.326 174.600 0.189 0.000 1.180 74 S CA -0.861 57.431 58.200 0.153 0.000 0.846 74 S CB 0.861 64.083 63.200 0.037 0.000 1.233 74 S HN 0.900 nan 8.310 nan 0.000 0.548 75 D N 1.410 121.889 120.400 0.132 0.000 8.133 75 D HA -0.116 4.522 4.640 -0.003 0.000 0.154 75 D C -0.446 175.907 176.300 0.089 0.000 1.258 75 D CA 0.531 54.592 54.000 0.102 0.000 0.886 75 D CB -0.494 40.343 40.800 0.063 0.000 1.696 75 D HN 0.456 nan 8.370 nan 0.000 0.965 76 S N 2.865 118.626 115.700 0.101 0.000 4.175 76 S HA 0.279 4.747 4.470 -0.003 0.000 0.193 76 S C 0.610 175.231 174.600 0.035 0.000 1.373 76 S CA -0.066 58.168 58.200 0.057 0.000 0.908 76 S CB 0.237 63.480 63.200 0.073 0.000 1.547 76 S HN 0.570 nan 8.310 nan 0.000 0.440 77 A N 3.263 126.099 122.820 0.027 0.000 2.993 77 A HA 0.138 4.456 4.320 -0.003 0.000 0.281 77 A C 0.309 177.897 177.584 0.007 0.000 1.847 77 A CA -0.498 51.549 52.037 0.016 0.000 1.470 77 A CB -0.723 18.286 19.000 0.015 0.000 1.028 77 A HN 0.730 nan 8.150 nan 0.000 0.604 78 N N 1.277 119.980 118.700 0.005 0.000 2.497 78 N HA 0.292 5.030 4.740 -0.003 0.000 0.271 78 N C 0.206 175.715 175.510 -0.002 0.000 1.142 78 N CA 0.112 53.161 53.050 -0.002 0.000 0.965 78 N CB 0.761 39.246 38.487 -0.003 0.000 1.077 78 N HN 0.500 nan 8.380 nan 0.000 0.462 79 T N 0.216 114.768 114.554 -0.004 0.000 2.751 79 T HA 0.065 4.413 4.350 -0.003 0.000 0.279 79 T C 0.072 174.769 174.700 -0.005 0.000 0.941 79 T CA -0.735 61.362 62.100 -0.004 0.000 1.192 79 T CB -0.246 68.620 68.868 -0.005 0.000 0.883 79 T HN 0.490 nan 8.240 nan 0.000 0.534 80 S N 2.272 117.970 115.700 -0.004 0.000 3.368 80 S HA -0.112 4.356 4.470 -0.003 0.000 0.470 80 S C 0.321 174.917 174.600 -0.006 0.000 0.774 80 S CA -0.386 57.811 58.200 -0.005 0.000 1.368 80 S CB -1.264 61.933 63.200 -0.005 0.000 0.978 80 S HN 0.767 nan 8.310 nan 0.000 0.717 81 L N 2.477 123.697 121.223 -0.005 0.000 2.511 81 L HA 0.288 4.626 4.340 -0.003 0.000 0.239 81 L C 1.796 178.662 176.870 -0.007 0.000 1.400 81 L CA 0.815 55.651 54.840 -0.006 0.000 1.226 81 L CB -0.817 41.238 42.059 -0.005 0.000 1.475 81 L HN 0.688 nan 8.230 nan 0.000 0.428 82 G N 0.180 108.975 108.800 -0.008 0.000 2.408 82 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.217 82 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.217 82 G C 0.789 175.683 174.900 -0.010 0.000 1.150 82 G CA 0.226 45.321 45.100 -0.008 0.000 0.776 82 G HN 0.412 nan 8.290 nan 0.000 0.542 83 K N -0.016 120.378 120.400 -0.011 0.000 2.656 83 K HA 0.244 4.562 4.320 -0.003 0.000 0.253 83 K C 0.060 176.652 176.600 -0.013 0.000 1.002 83 K CA -0.472 55.807 56.287 -0.014 0.000 0.880 83 K CB 1.218 33.709 32.500 -0.016 0.000 1.232 83 K HN 0.032 nan 8.250 nan 0.000 0.456 84 K N 1.820 122.213 120.400 -0.012 0.000 2.525 84 K HA 0.072 4.390 4.320 -0.003 0.000 0.192 84 K C 1.029 177.620 176.600 -0.016 0.000 1.029 84 K CA 0.699 56.980 56.287 -0.010 0.000 1.029 84 K CB 0.249 32.749 32.500 -0.000 0.000 0.814 84 K HN 0.920 nan 8.250 nan 0.000 0.503 85 G N 1.837 110.624 108.800 -0.020 0.000 3.185 85 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.242 85 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.242 85 G C -0.616 174.264 174.900 -0.033 0.000 1.754 85 G CA -0.278 44.807 45.100 -0.025 0.000 1.225 85 G HN 0.326 nan 8.290 nan 0.000 0.539 86 E N 2.293 122.472 120.200 -0.035 0.000 2.442 86 E HA 0.428 4.776 4.350 -0.003 0.000 0.262 86 E C 1.161 177.724 176.600 -0.063 0.000 1.004 86 E CA 0.542 56.913 56.400 -0.048 0.000 0.928 86 E CB 0.354 30.028 29.700 -0.043 0.000 0.937 86 E HN 0.695 nan 8.360 nan 0.000 0.446 87 T N 1.562 116.060 114.554 -0.094 0.000 2.868 87 T HA 0.054 4.402 4.350 -0.003 0.000 0.292 87 T C 1.057 175.660 174.700 -0.161 0.000 1.028 87 T CA -0.826 61.197 62.100 -0.129 0.000 1.059 87 T CB 0.954 69.722 68.868 -0.167 0.000 0.991 87 T HN 0.482 nan 8.240 nan 0.000 0.531 88 L N 1.764 122.873 121.223 -0.191 0.000 2.141 88 L HA 0.159 4.497 4.340 -0.003 0.000 0.209 88 L C 2.614 179.304 176.870 -0.300 0.000 1.094 88 L CA 2.053 56.758 54.840 -0.226 0.000 0.763 88 L CB -1.519 40.364 42.059 -0.293 0.000 0.908 88 L HN 0.924 nan 8.230 nan 0.000 0.437 89 A N -0.786 121.753 122.820 -0.468 0.000 1.902 89 A HA -0.217 4.101 4.320 -0.003 0.000 0.217 89 A C 2.001 179.192 177.584 -0.656 0.000 1.181 89 A CA 1.946 53.407 52.037 -0.960 0.000 0.623 89 A CB -0.739 17.472 19.000 -1.316 0.000 0.818 89 A HN 0.500 nan 8.150 nan 0.000 0.443 90 D N -1.071 119.102 120.400 -0.379 0.000 2.149 90 D HA -0.038 4.600 4.640 -0.003 0.000 0.201 90 D C 2.019 178.240 176.300 -0.133 0.000 0.972 90 D CA 1.592 55.462 54.000 -0.215 0.000 0.835 90 D CB -0.387 40.323 40.800 -0.149 0.000 0.966 90 D HN 0.380 nan 8.370 nan 0.000 0.476 91 T N 1.018 115.508 114.554 -0.106 0.000 2.777 91 T HA -0.061 4.287 4.350 -0.003 0.000 0.266 91 T C 1.908 176.596 174.700 -0.019 0.000 1.040 91 T CA 0.449 62.533 62.100 -0.026 0.000 1.141 91 T CB 0.101 69.011 68.868 0.070 0.000 0.868 91 T HN 0.087 nan 8.240 nan 0.000 0.444 92 I N 1.477 122.029 120.570 -0.030 0.000 2.353 92 I HA -0.059 4.109 4.170 -0.003 0.000 0.248 92 I C 2.584 178.693 176.117 -0.013 0.000 1.119 92 I CA 1.019 62.322 61.300 0.005 0.000 1.417 92 I CB -1.395 36.625 38.000 0.034 0.000 1.078 92 I HN 0.172 nan 8.210 nan 0.000 0.421 93 S N 0.780 116.465 115.700 -0.025 0.000 2.383 93 S HA -0.121 4.347 4.470 -0.003 0.000 0.229 93 S C 2.218 176.782 174.600 -0.061 0.000 1.030 93 S CA 1.152 59.355 58.200 0.005 0.000 1.002 93 S CB -0.227 62.975 63.200 0.005 0.000 0.829 93 S HN 0.251 nan 8.310 nan 0.000 0.467 94 V N 1.695 121.539 119.914 -0.117 0.000 2.346 94 V HA -0.022 4.096 4.120 -0.003 0.000 0.244 94 V C 2.000 177.788 176.094 -0.509 0.000 1.037 94 V CA 1.207 63.377 62.300 -0.217 0.000 1.029 94 V CB -0.500 31.228 31.823 -0.159 0.000 0.663 94 V HN 0.448 nan 8.190 nan 0.000 0.454 95 I N 1.362 121.672 120.570 -0.434 0.000 2.454 95 I HA -0.194 3.974 4.170 -0.003 0.000 0.254 95 I C 2.411 178.327 176.117 -0.335 0.000 1.156 95 I CA 1.729 62.706 61.300 -0.538 0.000 1.433 95 I CB -0.468 37.445 38.000 -0.144 0.000 1.082 95 I HN 0.467 nan 8.210 nan 0.000 0.432 96 S N -0.380 115.218 115.700 -0.169 0.000 2.555 96 S HA -0.089 4.379 4.470 -0.003 0.000 0.230 96 S C 1.759 176.341 174.600 -0.031 0.000 0.978 96 S CA 0.987 59.154 58.200 -0.056 0.000 0.934 96 S CB -0.845 62.353 63.200 -0.002 0.000 0.766 96 S HN 0.588 nan 8.310 nan 0.000 0.533 97 T N -2.480 112.025 114.554 -0.083 0.000 3.081 97 T HA 0.215 4.563 4.350 -0.003 0.000 0.250 97 T C 1.130 175.966 174.700 0.226 0.000 1.100 97 T CA -0.084 62.047 62.100 0.051 0.000 1.038 97 T CB -0.365 68.542 68.868 0.065 0.000 0.962 97 T HN 0.405 nan 8.240 nan 0.000 0.516 98 Y N 2.016 122.341 120.300 0.042 0.000 2.422 98 Y HA 0.442 4.990 4.550 -0.003 0.000 0.291 98 Y C 1.542 177.465 175.900 0.039 0.000 1.144 98 Y CA -1.102 57.022 58.100 0.040 0.000 1.208 98 Y CB -0.734 37.753 38.460 0.045 0.000 1.195 98 Y HN 0.261 nan 8.280 nan 0.000 0.535 99 V N -1.495 118.547 119.914 0.213 0.000 3.211 99 V HA 0.444 4.562 4.120 -0.003 0.000 0.319 99 V C 0.402 176.547 176.094 0.084 0.000 1.096 99 V CA -0.634 61.743 62.300 0.130 0.000 1.029 99 V CB 1.646 33.534 31.823 0.107 0.000 1.137 99 V HN 0.065 nan 8.190 nan 0.000 0.453 100 D N 0.598 121.038 120.400 0.066 0.000 2.389 100 D HA 0.528 5.166 4.640 -0.003 0.000 0.206 100 D C 0.483 176.803 176.300 0.034 0.000 1.055 100 D CA 1.277 55.307 54.000 0.050 0.000 0.856 100 D CB 1.303 42.137 40.800 0.057 0.000 0.957 100 D HN 0.989 nan 8.370 nan 0.000 0.509 101 A N 0.392 123.230 122.820 0.031 0.000 2.599 101 A HA 0.609 4.927 4.320 -0.003 0.000 0.294 101 A C -1.685 175.900 177.584 0.002 0.000 1.055 101 A CA -0.619 51.429 52.037 0.018 0.000 0.683 101 A CB 0.994 20.003 19.000 0.016 0.000 1.278 101 A HN 0.009 nan 8.150 nan 0.000 0.412 102 I N 1.376 121.940 120.570 -0.010 0.000 2.466 102 I HA 0.478 4.646 4.170 -0.003 0.000 0.289 102 I C -0.889 175.162 176.117 -0.109 0.000 1.026 102 I CA -1.023 60.249 61.300 -0.046 0.000 1.078 102 I CB 2.074 40.067 38.000 -0.012 0.000 1.249 102 I HN 0.341 nan 8.210 nan 0.000 0.429 103 V N 7.308 127.094 119.914 -0.214 0.000 2.384 103 V HA 0.527 4.645 4.120 -0.003 0.000 0.287 103 V C 0.009 175.855 176.094 -0.414 0.000 1.020 103 V CA -0.434 61.632 62.300 -0.390 0.000 0.850 103 V CB 1.547 32.971 31.823 -0.666 0.000 0.987 103 V HN 0.725 nan 8.190 nan 0.000 0.436 104 M N 4.427 123.814 119.600 -0.356 0.000 2.518 104 M HA 0.757 5.235 4.480 -0.003 0.000 0.300 104 M C -0.955 175.124 176.300 -0.368 0.000 1.175 104 M CA -0.840 54.265 55.300 -0.326 0.000 0.890 104 M CB 2.694 35.312 32.600 0.030 0.000 1.710 104 M HN 0.458 nan 8.290 nan 0.000 0.453 105 R N 1.627 121.864 120.500 -0.437 0.000 2.513 105 R HA 0.522 4.860 4.340 -0.003 0.000 0.301 105 R C -1.827 174.519 176.300 0.077 0.000 0.968 105 R CA -0.381 55.552 56.100 -0.279 0.000 0.872 105 R CB 1.375 31.372 30.300 -0.505 0.000 1.177 105 R HN 0.917 nan 8.270 nan 0.000 0.444 106 H N 4.204 123.264 119.070 -0.017 0.000 2.895 106 H HA 0.324 4.878 4.556 -0.003 0.000 0.373 106 H C -2.234 173.088 175.328 -0.009 0.000 1.174 106 H CA -2.105 53.952 56.048 0.015 0.000 1.144 106 H CB 2.838 32.525 29.762 -0.125 0.000 1.793 106 H HN 0.373 nan 8.280 nan 0.000 0.551 107 P HA -0.012 nan 4.420 nan 0.000 0.221 107 P C -0.310 177.083 177.300 0.155 0.000 1.150 107 P CA 1.013 64.154 63.100 0.068 0.000 0.800 107 P CB 0.577 32.252 31.700 -0.042 0.000 0.787 108 Q N 0.067 120.072 119.800 0.341 0.000 2.256 108 Q HA 0.249 4.587 4.340 -0.003 0.000 0.257 108 Q C -0.359 175.650 176.000 0.016 0.000 0.936 108 Q CA -0.741 55.136 55.803 0.124 0.000 0.903 108 Q CB 1.011 29.800 28.738 0.085 0.000 1.263 108 Q HN 0.017 nan 8.270 nan 0.000 0.440 109 E N 0.344 120.544 120.200 0.000 0.000 2.452 109 E HA 0.182 4.530 4.350 -0.003 0.000 0.261 109 E C 0.855 177.418 176.600 -0.061 0.000 0.987 109 E CA 1.408 57.796 56.400 -0.019 0.000 0.926 109 E CB 0.324 30.020 29.700 -0.008 0.000 0.934 109 E HN 0.841 nan 8.360 nan 0.000 0.452 110 G N 1.828 110.587 108.800 -0.068 0.000 2.179 110 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.260 110 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.260 110 G C 1.120 175.932 174.900 -0.146 0.000 0.977 110 G CA 0.670 45.716 45.100 -0.090 0.000 0.641 110 G HN 0.679 nan 8.290 nan 0.000 0.533 111 A N 0.419 123.107 122.820 -0.221 0.000 1.902 111 A HA 0.372 4.690 4.320 -0.003 0.000 0.217 111 A C 2.822 180.259 177.584 -0.245 0.000 1.181 111 A CA 2.719 54.536 52.037 -0.367 0.000 0.623 111 A CB -0.845 17.736 19.000 -0.698 0.000 0.818 111 A HN 1.793 nan 8.150 nan 0.000 0.443 112 A N -0.603 122.120 122.820 -0.161 0.000 2.015 112 A HA -0.075 4.243 4.320 -0.003 0.000 0.219 112 A C 2.140 179.645 177.584 -0.132 0.000 1.163 112 A CA 1.912 53.876 52.037 -0.122 0.000 0.646 112 A CB -0.381 18.574 19.000 -0.075 0.000 0.806 112 A HN 0.474 nan 8.150 nan 0.000 0.448 113 R N -0.216 120.214 120.500 -0.116 0.000 2.066 113 R HA -0.017 4.321 4.340 -0.003 0.000 0.232 113 R C 1.956 178.190 176.300 -0.111 0.000 1.131 113 R CA 1.696 57.729 56.100 -0.112 0.000 0.955 113 R CB -0.857 29.393 30.300 -0.082 0.000 0.851 113 R HN 0.449 nan 8.270 nan 0.000 0.432 114 L N 0.170 121.343 121.223 -0.084 0.000 1.989 114 L HA -0.119 4.219 4.340 -0.003 0.000 0.211 114 L C 2.227 179.137 176.870 0.066 0.000 1.071 114 L CA 2.234 57.074 54.840 0.000 0.000 0.749 114 L CB -0.776 41.276 42.059 -0.013 0.000 0.890 114 L HN 0.324 nan 8.230 nan 0.000 0.431 115 A N -1.223 121.590 122.820 -0.012 0.000 1.915 115 A HA -0.349 3.969 4.320 -0.003 0.000 0.220 115 A C 2.319 179.887 177.584 -0.026 0.000 1.198 115 A CA 2.782 54.830 52.037 0.019 0.000 0.647 115 A CB -1.540 17.424 19.000 -0.060 0.000 0.825 115 A HN 0.553 nan 8.150 nan 0.000 0.456 116 T N -0.155 114.277 114.554 -0.203 0.000 2.721 116 T HA -0.196 4.152 4.350 -0.003 0.000 0.268 116 T C 1.444 175.996 174.700 -0.248 0.000 1.038 116 T CA 1.945 63.798 62.100 -0.412 0.000 1.145 116 T CB -0.374 68.184 68.868 -0.516 0.000 0.858 116 T HN 0.736 nan 8.240 nan 0.000 0.459 117 E N -0.894 119.155 120.200 -0.252 0.000 2.502 117 E HA 0.075 4.423 4.350 -0.003 0.000 0.194 117 E C 0.526 176.636 176.600 -0.817 0.000 1.062 117 E CA 0.374 56.474 56.400 -0.501 0.000 0.867 117 E CB 0.132 29.453 29.700 -0.631 0.000 0.888 117 E HN 0.573 nan 8.360 nan 0.000 0.510 118 F N -1.509 118.399 119.950 -0.070 0.000 2.925 118 F HA 0.061 4.586 4.527 -0.003 0.000 0.355 118 F C 1.847 177.623 175.800 -0.040 0.000 1.073 118 F CA -0.137 57.832 58.000 -0.051 0.000 1.127 118 F CB 0.643 39.608 39.000 -0.060 0.000 1.123 118 F HN -0.063 nan 8.300 nan 0.000 0.551 119 S N -0.520 115.232 115.700 0.086 0.000 2.603 119 S HA 0.401 4.869 4.470 -0.003 0.000 0.220 119 S C 1.682 176.318 174.600 0.059 0.000 0.967 119 S CA 0.455 58.697 58.200 0.069 0.000 0.920 119 S CB -0.658 62.581 63.200 0.064 0.000 0.773 119 S HN 0.577 nan 8.310 nan 0.000 0.529 120 G N 3.798 112.621 108.800 0.039 0.000 2.602 120 G HA2 -0.461 3.497 3.960 -0.003 0.000 0.310 120 G HA3 -0.461 3.497 3.960 -0.003 0.000 0.310 120 G C 0.621 175.542 174.900 0.034 0.000 1.183 120 G CA 0.452 45.567 45.100 0.025 0.000 0.979 120 G HN 0.715 nan 8.290 nan 0.000 0.545 121 N N 0.666 119.377 118.700 0.018 0.000 2.336 121 N HA 0.127 4.865 4.740 -0.003 0.000 0.189 121 N C 0.713 176.213 175.510 -0.017 0.000 1.113 121 N CA 0.893 53.937 53.050 -0.010 0.000 0.858 121 N CB 0.473 38.950 38.487 -0.017 0.000 0.970 121 N HN 0.541 nan 8.380 nan 0.000 0.471 122 V N 3.153 123.086 119.914 0.031 0.000 2.455 122 V HA 0.216 4.334 4.120 -0.003 0.000 0.273 122 V C -2.091 174.064 176.094 0.103 0.000 1.045 122 V CA -1.297 61.026 62.300 0.039 0.000 0.976 122 V CB 0.897 32.747 31.823 0.045 0.000 0.993 122 V HN 0.058 nan 8.190 nan 0.000 0.475 123 P HA 0.163 nan 4.420 nan 0.000 0.271 123 P C -0.727 176.692 177.300 0.198 0.000 1.216 123 P CA 0.100 63.246 63.100 0.078 0.000 0.776 123 P CB 0.917 32.583 31.700 -0.058 0.000 0.881 124 V N 4.765 124.907 119.914 0.380 0.000 2.487 124 V HA 0.498 4.616 4.120 -0.003 0.000 0.298 124 V C -1.310 174.838 176.094 0.090 0.000 1.028 124 V CA -0.836 61.531 62.300 0.111 0.000 0.860 124 V CB 0.977 32.783 31.823 -0.028 0.000 0.991 124 V HN 0.158 nan 8.190 nan 0.000 0.427 125 L N 5.544 126.779 121.223 0.019 0.000 2.295 125 L HA 0.542 4.880 4.340 -0.003 0.000 0.285 125 L C 0.263 177.125 176.870 -0.014 0.000 1.035 125 L CA -0.116 54.743 54.840 0.033 0.000 0.806 125 L CB 1.263 43.352 42.059 0.051 0.000 1.214 125 L HN 0.755 nan 8.230 nan 0.000 0.426 126 N N 1.952 120.682 118.700 0.050 0.000 2.401 126 N HA 0.301 5.039 4.740 -0.003 0.000 0.255 126 N C 0.358 175.946 175.510 0.129 0.000 1.110 126 N CA 0.105 53.182 53.050 0.045 0.000 0.949 126 N CB 1.424 39.950 38.487 0.065 0.000 1.110 126 N HN 0.706 nan 8.380 nan 0.000 0.490 127 A N 2.346 125.180 122.820 0.023 0.000 2.345 127 A HA 0.514 4.832 4.320 -0.003 0.000 0.225 127 A C 0.672 178.249 177.584 -0.010 0.000 1.243 127 A CA 0.335 52.456 52.037 0.141 0.000 0.875 127 A CB -0.621 18.295 19.000 -0.141 0.000 0.929 127 A HN 0.824 nan 8.150 nan 0.000 0.502 128 G N 0.623 109.385 108.800 -0.063 0.000 2.760 128 G HA2 0.366 4.324 3.960 -0.003 0.000 0.540 128 G HA3 0.366 4.324 3.960 -0.003 0.000 0.540 128 G C -1.635 173.224 174.900 -0.069 0.000 1.476 128 G CA -0.228 44.750 45.100 -0.203 0.000 0.949 128 G HN 0.569 nan 8.290 nan 0.000 0.633 129 D N 1.639 122.026 120.400 -0.021 0.000 2.336 129 D HA 0.584 5.222 4.640 -0.003 0.000 0.248 129 D C 1.039 177.352 176.300 0.022 0.000 1.326 129 D CA 0.652 54.656 54.000 0.008 0.000 0.973 129 D CB 0.783 41.575 40.800 -0.013 0.000 1.255 129 D HN 1.988 nan 8.370 nan 0.000 0.558 130 G N 2.985 111.807 108.800 0.038 0.000 2.596 130 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.295 130 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.295 130 G C 0.697 175.622 174.900 0.041 0.000 1.240 130 G CA 0.741 45.865 45.100 0.041 0.000 0.985 130 G HN 1.280 nan 8.290 nan 0.000 0.555 131 S N 0.577 116.309 115.700 0.054 0.000 2.582 131 S HA 0.295 4.763 4.470 -0.003 0.000 0.234 131 S C 1.100 175.759 174.600 0.098 0.000 0.961 131 S CA 0.928 59.176 58.200 0.081 0.000 0.953 131 S CB 0.429 63.692 63.200 0.105 0.000 0.800 131 S HN 0.861 nan 8.310 nan 0.000 0.471 132 N N 1.654 120.399 118.700 0.074 0.000 2.349 132 N HA 0.119 4.857 4.740 -0.003 0.000 0.216 132 N C 0.177 175.747 175.510 0.100 0.000 1.025 132 N CA 0.805 53.901 53.050 0.077 0.000 1.074 132 N CB 0.106 38.616 38.487 0.038 0.000 1.323 132 N HN 0.247 nan 8.380 nan 0.000 0.560 133 Q N -0.854 119.000 119.800 0.090 0.000 2.297 133 Q HA 0.269 4.607 4.340 -0.003 0.000 0.269 133 Q C -0.984 175.129 176.000 0.188 0.000 1.051 133 Q CA -0.386 55.493 55.803 0.127 0.000 0.869 133 Q CB 1.679 30.478 28.738 0.103 0.000 1.346 133 Q HN 0.595 nan 8.270 nan 0.000 0.457 134 H N 0.644 119.766 119.070 0.086 0.000 3.383 134 H HA 0.149 4.703 4.556 -0.003 0.000 0.204 134 H C -2.155 173.241 175.328 0.114 0.000 1.262 134 H CA -1.344 54.769 56.048 0.107 0.000 1.350 134 H CB 0.364 30.191 29.762 0.108 0.000 2.400 134 H HN 0.293 nan 8.280 nan 0.000 0.547 135 P HA -0.205 nan 4.420 nan 0.000 0.216 135 P C 1.436 178.780 177.300 0.074 0.000 1.150 135 P CA 2.189 65.362 63.100 0.121 0.000 0.843 135 P CB 0.064 31.843 31.700 0.131 0.000 0.787 136 T N -2.593 112.019 114.554 0.096 0.000 2.867 136 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 136 T C 2.096 176.732 174.700 -0.106 0.000 1.057 136 T CA 1.337 63.450 62.100 0.021 0.000 1.136 136 T CB -0.891 68.021 68.868 0.072 0.000 0.874 136 T HN 0.088 nan 8.240 nan 0.000 0.466 137 Q N 1.364 120.977 119.800 -0.313 0.000 2.172 137 Q HA -0.020 4.318 4.340 -0.003 0.000 0.200 137 Q C 2.206 178.162 176.000 -0.073 0.000 0.964 137 Q CA 1.843 57.468 55.803 -0.296 0.000 0.855 137 Q CB -0.886 27.489 28.738 -0.605 0.000 0.918 137 Q HN 0.574 nan 8.270 nan 0.000 0.444 138 T N 0.615 115.144 114.554 -0.040 0.000 2.812 138 T HA -0.018 4.330 4.350 -0.003 0.000 0.264 138 T C 1.604 176.347 174.700 0.071 0.000 1.042 138 T CA 1.060 63.179 62.100 0.032 0.000 1.140 138 T CB -0.177 68.719 68.868 0.046 0.000 0.870 138 T HN 0.227 nan 8.240 nan 0.000 0.445 139 L N 0.915 122.179 121.223 0.067 0.000 2.187 139 L HA -0.013 4.325 4.340 -0.003 0.000 0.213 139 L C 2.365 179.322 176.870 0.145 0.000 1.100 139 L CA 0.922 55.819 54.840 0.095 0.000 0.765 139 L CB -0.471 41.626 42.059 0.064 0.000 0.904 139 L HN 0.289 nan 8.230 nan 0.000 0.437 140 L N -0.999 120.301 121.223 0.128 0.000 2.162 140 L HA -0.107 4.231 4.340 -0.003 0.000 0.205 140 L C 1.935 178.938 176.870 0.222 0.000 1.086 140 L CA 1.225 56.182 54.840 0.195 0.000 0.778 140 L CB -0.216 41.904 42.059 0.102 0.000 0.928 140 L HN 0.198 nan 8.230 nan 0.000 0.446 141 D N 0.513 121.020 120.400 0.178 0.000 2.117 141 D HA -0.149 4.489 4.640 -0.003 0.000 0.198 141 D C 2.387 178.784 176.300 0.161 0.000 0.982 141 D CA 1.377 55.499 54.000 0.203 0.000 0.828 141 D CB -0.155 40.760 40.800 0.192 0.000 0.967 141 D HN 0.375 nan 8.370 nan 0.000 0.464 142 L N -0.209 121.097 121.223 0.137 0.000 2.056 142 L HA -0.081 4.257 4.340 -0.003 0.000 0.207 142 L C 2.405 179.363 176.870 0.146 0.000 1.078 142 L CA 0.708 55.606 54.840 0.097 0.000 0.749 142 L CB -0.413 41.696 42.059 0.082 0.000 0.901 142 L HN -0.017 nan 8.230 nan 0.000 0.433 143 F N 0.584 120.567 119.950 0.056 0.000 2.171 143 F HA -0.255 4.271 4.527 -0.003 0.000 0.300 143 F C 2.380 178.238 175.800 0.097 0.000 1.090 143 F CA 1.625 59.667 58.000 0.070 0.000 1.293 143 F CB 0.020 39.079 39.000 0.098 0.000 1.013 143 F HN -0.044 nan 8.300 nan 0.000 0.486 144 T N 1.189 115.745 114.554 0.003 0.000 2.904 144 T HA -0.071 4.277 4.350 -0.003 0.000 0.267 144 T C 1.921 176.612 174.700 -0.016 0.000 1.059 144 T CA 1.431 63.517 62.100 -0.023 0.000 1.137 144 T CB -0.216 68.763 68.868 0.184 0.000 0.879 144 T HN 0.261 nan 8.240 nan 0.000 0.467 145 I N 0.919 121.497 120.570 0.013 0.000 2.233 145 I HA -0.159 4.009 4.170 -0.003 0.000 0.243 145 I C 2.828 178.897 176.117 -0.079 0.000 1.093 145 I CA 1.226 62.512 61.300 -0.023 0.000 1.380 145 I CB -0.388 37.614 38.000 0.003 0.000 1.067 145 I HN 0.248 nan 8.210 nan 0.000 0.413 146 Q N 1.165 120.924 119.800 -0.069 0.000 2.124 146 Q HA -0.291 4.047 4.340 -0.003 0.000 0.202 146 Q C 2.134 178.081 176.000 -0.088 0.000 0.977 146 Q CA 1.973 57.734 55.803 -0.070 0.000 0.850 146 Q CB -0.071 28.661 28.738 -0.011 0.000 0.901 146 Q HN 0.504 nan 8.270 nan 0.000 0.429 147 E N -0.518 119.592 120.200 -0.149 0.000 2.077 147 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 147 E C 1.749 178.252 176.600 -0.162 0.000 0.989 147 E CA 1.802 58.092 56.400 -0.184 0.000 0.800 147 E CB 0.009 29.491 29.700 -0.364 0.000 0.746 147 E HN 0.570 nan 8.360 nan 0.000 0.452 148 T N -1.991 112.441 114.554 -0.203 0.000 3.035 148 T HA 0.030 4.378 4.350 -0.003 0.000 0.259 148 T C 1.671 176.236 174.700 -0.224 0.000 1.078 148 T CA 0.243 62.165 62.100 -0.297 0.000 1.132 148 T CB 0.253 68.820 68.868 -0.502 0.000 0.900 148 T HN 0.028 nan 8.240 nan 0.000 0.480 149 Q N 0.487 120.190 119.800 -0.160 0.000 2.378 149 Q HA 0.328 4.666 4.340 -0.003 0.000 0.216 149 Q C 1.956 177.895 176.000 -0.101 0.000 0.892 149 Q CA 0.802 56.530 55.803 -0.126 0.000 0.931 149 Q CB 0.393 29.067 28.738 -0.106 0.000 1.086 149 Q HN 0.726 nan 8.270 nan 0.000 0.528 150 G N 2.422 111.166 108.800 -0.094 0.000 2.205 150 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.261 150 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.261 150 G C 0.280 175.146 174.900 -0.058 0.000 0.980 150 G CA 0.719 45.779 45.100 -0.067 0.000 0.632 150 G HN 0.442 nan 8.290 nan 0.000 0.533 151 R N -1.774 118.681 120.500 -0.076 0.000 2.716 151 R HA 0.737 5.075 4.340 -0.003 0.000 0.271 151 R C -0.045 176.174 176.300 -0.135 0.000 1.028 151 R CA -1.051 55.001 56.100 -0.081 0.000 0.883 151 R CB 0.350 30.617 30.300 -0.055 0.000 1.250 151 R HN 0.130 nan 8.270 nan 0.000 0.465 152 L N 0.024 121.123 121.223 -0.206 0.000 2.959 152 L HA 0.382 4.720 4.340 -0.003 0.000 0.259 152 L C -0.634 176.124 176.870 -0.188 0.000 1.185 152 L CA -0.069 54.548 54.840 -0.372 0.000 0.998 152 L CB 0.331 41.785 42.059 -1.008 0.000 1.337 152 L HN 0.594 nan 8.230 nan 0.000 0.555 153 D N 0.258 120.634 120.400 -0.040 0.000 2.433 153 D HA 0.253 4.891 4.640 -0.003 0.000 0.236 153 D C -0.298 176.001 176.300 -0.002 0.000 1.026 153 D CA -0.544 53.489 54.000 0.054 0.000 0.884 153 D CB 1.519 42.377 40.800 0.096 0.000 1.384 153 D HN 0.008 nan 8.370 nan 0.000 0.477 154 N N 0.137 118.837 118.700 -0.001 0.000 2.696 154 N HA -0.198 4.540 4.740 -0.003 0.000 0.256 154 N C -1.053 174.423 175.510 -0.057 0.000 1.031 154 N CA 0.307 53.342 53.050 -0.024 0.000 0.730 154 N CB -1.237 37.233 38.487 -0.028 0.000 0.894 154 N HN 0.307 nan 8.380 nan 0.000 0.544 155 L N -0.104 121.090 121.223 -0.048 0.000 2.341 155 L HA 0.467 4.805 4.340 -0.003 0.000 0.267 155 L C 0.255 177.172 176.870 0.079 0.000 1.009 155 L CA -0.856 53.958 54.840 -0.044 0.000 0.819 155 L CB 1.610 43.639 42.059 -0.051 0.000 1.323 155 L HN 0.301 nan 8.230 nan 0.000 0.425 156 H N 1.360 120.415 119.070 -0.025 0.000 2.661 156 H HA 0.402 4.956 4.556 -0.004 0.000 0.290 156 H C -1.056 174.340 175.328 0.113 0.000 1.082 156 H CA -0.702 55.403 56.048 0.096 0.000 1.234 156 H CB 1.433 31.300 29.762 0.175 0.000 1.387 156 H HN 0.156 nan 8.280 nan 0.000 0.476 157 V N 2.959 122.983 119.914 0.183 0.000 2.398 157 V HA 0.457 4.575 4.120 -0.003 0.000 0.286 157 V C 0.133 176.428 176.094 0.335 0.000 1.026 157 V CA -0.727 61.696 62.300 0.204 0.000 0.868 157 V CB 1.357 33.279 31.823 0.164 0.000 0.982 157 V HN 0.792 nan 8.190 nan 0.000 0.443 158 A N 6.675 129.665 122.820 0.284 0.000 2.305 158 A HA 0.896 5.214 4.320 -0.003 0.000 0.322 158 A C -0.419 177.350 177.584 0.309 0.000 1.187 158 A CA -0.581 51.624 52.037 0.280 0.000 0.825 158 A CB 0.825 19.914 19.000 0.148 0.000 1.164 158 A HN 0.814 nan 8.150 nan 0.000 0.498 159 M N 3.314 123.125 119.600 0.352 0.000 2.134 159 M HA 0.402 4.880 4.480 -0.003 0.000 0.310 159 M C -1.182 175.284 176.300 0.277 0.000 0.966 159 M CA -0.492 55.017 55.300 0.350 0.000 0.922 159 M CB 1.746 34.565 32.600 0.365 0.000 1.537 159 M HN 0.382 nan 8.290 nan 0.000 0.424 160 V N 2.038 122.078 119.914 0.209 0.000 2.715 160 V HA 0.997 5.116 4.120 -0.003 0.000 0.310 160 V C 0.540 176.660 176.094 0.042 0.000 1.054 160 V CA -0.083 62.301 62.300 0.140 0.000 0.928 160 V CB 1.390 33.315 31.823 0.171 0.000 1.007 160 V HN 1.126 nan 8.190 nan 0.000 0.437 161 G N 3.210 111.977 108.800 -0.054 0.000 2.408 161 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.204 161 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.204 161 G C -0.544 174.266 174.900 -0.150 0.000 1.186 161 G CA -0.009 45.023 45.100 -0.114 0.000 1.139 161 G HN 0.777 nan 8.290 nan 0.000 0.563 162 D N 1.871 122.220 120.400 -0.085 0.000 2.600 162 D HA 0.331 4.969 4.640 -0.003 0.000 0.226 162 D C 2.020 178.272 176.300 -0.080 0.000 1.119 162 D CA -0.132 53.836 54.000 -0.053 0.000 1.051 162 D CB -0.548 40.272 40.800 0.032 0.000 1.106 162 D HN 0.414 nan 8.370 nan 0.000 0.491 163 L N 1.634 122.784 121.223 -0.122 0.000 2.275 163 L HA -0.108 4.230 4.340 -0.003 0.000 0.215 163 L C 2.341 179.148 176.870 -0.105 0.000 1.119 163 L CA 0.683 55.438 54.840 -0.141 0.000 0.790 163 L CB -0.185 41.749 42.059 -0.207 0.000 0.919 163 L HN 0.261 nan 8.230 nan 0.000 0.443 164 K N 0.301 120.597 120.400 -0.173 0.000 2.007 164 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 164 K C 1.579 178.023 176.600 -0.260 0.000 1.047 164 K CA 1.574 57.679 56.287 -0.303 0.000 0.937 164 K CB -0.042 32.102 32.500 -0.593 0.000 0.718 164 K HN 0.170 nan 8.250 nan 0.000 0.438 165 Y N -0.278 120.022 120.300 -0.001 0.000 2.458 165 Y HA 0.298 4.846 4.550 -0.003 0.000 0.256 165 Y C 0.824 176.631 175.900 -0.156 0.000 1.159 165 Y CA -0.250 57.839 58.100 -0.019 0.000 1.261 165 Y CB 0.586 39.045 38.460 -0.003 0.000 1.119 165 Y HN 0.029 nan 8.280 nan 0.000 0.524 166 G N 1.756 110.448 108.800 -0.180 0.000 2.428 166 G HA2 0.134 4.092 3.960 -0.003 0.000 0.293 166 G HA3 0.134 4.092 3.960 -0.003 0.000 0.293 166 G C 1.061 175.658 174.900 -0.506 0.000 1.059 166 G CA -0.524 44.430 45.100 -0.242 0.000 1.194 166 G HN 0.544 nan 8.290 nan 0.000 0.435 167 R N 1.157 121.520 120.500 -0.228 0.000 2.159 167 R HA -0.147 4.191 4.340 -0.003 0.000 0.237 167 R C 2.050 178.318 176.300 -0.053 0.000 1.131 167 R CA 1.939 57.962 56.100 -0.128 0.000 0.982 167 R CB -0.790 29.539 30.300 0.047 0.000 0.868 167 R HN 0.475 nan 8.270 nan 0.000 0.453 168 T N -0.270 114.278 114.554 -0.010 0.000 2.812 168 T HA -0.063 4.285 4.350 -0.003 0.000 0.264 168 T C 2.147 176.836 174.700 -0.017 0.000 1.042 168 T CA 1.066 63.199 62.100 0.054 0.000 1.140 168 T CB -0.576 68.386 68.868 0.155 0.000 0.870 168 T HN 0.241 nan 8.240 nan 0.000 0.445 169 V N -0.146 119.728 119.914 -0.067 0.000 2.626 169 V HA -0.123 3.995 4.120 -0.003 0.000 0.252 169 V C 2.317 178.370 176.094 -0.068 0.000 1.067 169 V CA 1.547 63.787 62.300 -0.100 0.000 1.081 169 V CB -1.485 30.301 31.823 -0.062 0.000 0.686 169 V HN 0.619 nan 8.190 nan 0.000 0.468 170 H N 1.023 120.016 119.070 -0.129 0.000 2.326 170 H HA -0.064 4.490 4.556 -0.003 0.000 0.301 170 H C 2.638 177.900 175.328 -0.110 0.000 1.081 170 H CA 1.386 57.337 56.048 -0.163 0.000 1.334 170 H CB 0.033 29.746 29.762 -0.083 0.000 1.385 170 H HN 0.502 nan 8.280 nan 0.000 0.504 171 S N 0.814 116.561 115.700 0.080 0.000 2.383 171 S HA -0.112 4.356 4.470 -0.003 0.000 0.227 171 S C 2.082 176.685 174.600 0.006 0.000 1.026 171 S CA 0.653 58.885 58.200 0.052 0.000 0.981 171 S CB -0.183 63.060 63.200 0.072 0.000 0.818 171 S HN 0.161 nan 8.310 nan 0.000 0.472 172 L N 1.910 123.100 121.223 -0.055 0.000 2.093 172 L HA -0.050 4.288 4.340 -0.003 0.000 0.208 172 L C 2.220 179.054 176.870 -0.061 0.000 1.085 172 L CA 1.650 56.438 54.840 -0.087 0.000 0.755 172 L CB -1.153 40.740 42.059 -0.278 0.000 0.904 172 L HN 0.198 nan 8.230 nan 0.000 0.435 173 T N -0.793 113.673 114.554 -0.147 0.000 2.746 173 T HA -0.198 4.150 4.350 -0.003 0.000 0.267 173 T C 1.783 176.394 174.700 -0.149 0.000 1.039 173 T CA 1.708 63.627 62.100 -0.300 0.000 1.142 173 T CB -0.165 68.448 68.868 -0.424 0.000 0.866 173 T HN 0.487 nan 8.240 nan 0.000 0.444 174 Q N 0.714 120.472 119.800 -0.069 0.000 2.079 174 Q HA 0.020 4.358 4.340 -0.003 0.000 0.200 174 Q C 2.766 178.808 176.000 0.070 0.000 0.974 174 Q CA 1.328 57.131 55.803 -0.001 0.000 0.840 174 Q CB -0.331 28.417 28.738 0.017 0.000 0.898 174 Q HN 0.546 nan 8.270 nan 0.000 0.430 175 A N 1.319 124.199 122.820 0.101 0.000 1.858 175 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 175 A C 2.084 179.862 177.584 0.323 0.000 1.190 175 A CA 1.104 53.252 52.037 0.186 0.000 0.617 175 A CB -0.733 18.373 19.000 0.177 0.000 0.827 175 A HN 0.281 nan 8.150 nan 0.000 0.443 176 L N -0.692 120.721 121.223 0.316 0.000 2.275 176 L HA -0.107 4.231 4.340 -0.003 0.000 0.215 176 L C 2.600 179.746 176.870 0.460 0.000 1.119 176 L CA 0.647 55.758 54.840 0.451 0.000 0.790 176 L CB -0.325 41.996 42.059 0.436 0.000 0.919 176 L HN 0.438 nan 8.230 nan 0.000 0.443 177 A N -0.513 122.504 122.820 0.328 0.000 2.252 177 A HA -0.050 4.268 4.320 -0.003 0.000 0.207 177 A C 2.012 179.675 177.584 0.132 0.000 1.194 177 A CA 0.605 52.795 52.037 0.255 0.000 0.809 177 A CB -0.225 18.869 19.000 0.157 0.000 0.814 177 A HN 0.309 nan 8.150 nan 0.000 0.482 178 K N -1.378 119.077 120.400 0.091 0.000 2.352 178 K HA 0.233 4.551 4.320 -0.003 0.000 0.194 178 K C -0.597 175.783 176.600 -0.367 0.000 1.038 178 K CA 0.105 56.297 56.287 -0.158 0.000 1.023 178 K CB 0.237 32.571 32.500 -0.276 0.000 0.840 178 K HN 0.480 nan 8.250 nan 0.000 0.519 179 F N 1.130 121.123 119.950 0.072 0.000 2.411 179 F HA 0.225 4.750 4.527 -0.003 0.000 0.324 179 F C 0.244 176.072 175.800 0.046 0.000 1.086 179 F CA -1.101 56.931 58.000 0.054 0.000 1.028 179 F CB 0.818 39.849 39.000 0.052 0.000 1.284 179 F HN -0.185 nan 8.300 nan 0.000 0.501 180 D N -0.826 119.694 120.400 0.200 0.000 2.229 180 D HA 0.464 5.102 4.640 -0.003 0.000 0.249 180 D C 0.491 176.837 176.300 0.078 0.000 1.027 180 D CA 0.226 54.291 54.000 0.108 0.000 0.923 180 D CB 1.409 42.252 40.800 0.071 0.000 1.174 180 D HN 0.809 nan 8.370 nan 0.000 0.443 181 G N 1.148 109.974 108.800 0.044 0.000 2.179 181 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.257 181 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.257 181 G C -0.181 174.699 174.900 -0.034 0.000 1.010 181 G CA -0.364 44.742 45.100 0.010 0.000 0.736 181 G HN 0.466 nan 8.290 nan 0.000 0.513 182 N N -0.102 118.550 118.700 -0.080 0.000 2.529 182 N HA 0.517 5.255 4.740 -0.003 0.000 0.278 182 N C 0.297 175.533 175.510 -0.458 0.000 1.146 182 N CA -0.200 52.691 53.050 -0.266 0.000 0.980 182 N CB 1.385 39.665 38.487 -0.344 0.000 1.124 182 N HN 0.485 nan 8.380 nan 0.000 0.458 183 R N 1.794 121.991 120.500 -0.505 0.000 2.437 183 R HA 0.439 4.777 4.340 -0.003 0.000 0.310 183 R C -1.585 174.206 176.300 -0.847 0.000 0.955 183 R CA -0.341 55.406 56.100 -0.589 0.000 0.851 183 R CB 0.202 30.196 30.300 -0.510 0.000 1.161 183 R HN 0.355 nan 8.270 nan 0.000 0.446 184 F N 4.177 123.834 119.950 -0.488 0.000 2.450 184 F HA 0.453 4.979 4.527 -0.002 0.000 0.332 184 F C -0.604 174.610 175.800 -0.977 0.000 1.093 184 F CA -0.572 57.065 58.000 -0.605 0.000 1.003 184 F CB 1.476 40.082 39.000 -0.656 0.000 1.151 184 F HN 0.412 nan 8.300 nan 0.000 0.474 185 Y N 2.609 122.668 120.300 -0.400 0.000 2.326 185 Y HA 0.452 4.999 4.550 -0.004 0.000 0.331 185 Y C -1.040 174.677 175.900 -0.304 0.000 0.962 185 Y CA -1.101 56.725 58.100 -0.457 0.000 1.167 185 Y CB 0.897 39.187 38.460 -0.282 0.000 1.148 185 Y HN 0.317 nan 8.280 nan 0.000 0.463 186 F N 4.532 124.532 119.950 0.085 0.000 2.313 186 F HA 0.451 4.977 4.527 -0.002 0.000 0.369 186 F C -0.090 175.762 175.800 0.087 0.000 1.109 186 F CA -1.576 56.469 58.000 0.075 0.000 1.132 186 F CB 0.451 39.472 39.000 0.035 0.000 1.291 186 F HN 0.324 nan 8.300 nan 0.000 0.496 187 I N 3.844 124.596 120.570 0.302 0.000 2.337 187 I HA 0.642 4.810 4.170 -0.003 0.000 0.285 187 I C -0.073 176.101 176.117 0.095 0.000 1.041 187 I CA -0.262 61.203 61.300 0.274 0.000 1.199 187 I CB 0.534 38.736 38.000 0.338 0.000 1.370 187 I HN 0.653 nan 8.210 nan 0.000 0.470 188 A N 7.340 130.148 122.820 -0.019 0.000 2.587 188 A HA 0.854 5.172 4.320 -0.003 0.000 0.293 188 A C -2.902 174.465 177.584 -0.362 0.000 1.087 188 A CA -1.473 50.369 52.037 -0.325 0.000 0.692 188 A CB 1.435 20.322 19.000 -0.188 0.000 1.291 188 A HN 0.326 nan 8.150 nan 0.000 0.407 189 P HA 0.196 nan 4.420 nan 0.000 0.271 189 P C 0.160 177.404 177.300 -0.094 0.000 1.218 189 P CA 0.098 63.040 63.100 -0.263 0.000 0.780 189 P CB 0.738 32.281 31.700 -0.262 0.000 0.901 190 D N 2.861 123.261 120.400 0.001 0.000 2.149 190 D HA -0.243 4.395 4.640 -0.003 0.000 0.194 190 D C 1.622 177.915 176.300 -0.011 0.000 1.001 190 D CA 2.141 56.149 54.000 0.013 0.000 0.849 190 D CB -0.295 40.531 40.800 0.044 0.000 0.939 190 D HN 0.348 nan 8.370 nan 0.000 0.449 191 A N -0.795 122.022 122.820 -0.005 0.000 2.168 191 A HA 0.131 4.450 4.320 -0.003 0.000 0.215 191 A C 1.372 178.940 177.584 -0.027 0.000 1.152 191 A CA 0.423 52.462 52.037 0.003 0.000 0.716 191 A CB -0.123 18.900 19.000 0.039 0.000 0.794 191 A HN 0.350 nan 8.150 nan 0.000 0.465 192 L N -0.066 121.113 121.223 -0.072 0.000 3.096 192 L HA 0.434 4.772 4.340 -0.003 0.000 0.272 192 L C 0.526 177.296 176.870 -0.168 0.000 1.311 192 L CA -0.506 54.262 54.840 -0.119 0.000 0.943 192 L CB 0.469 42.475 42.059 -0.088 0.000 1.348 192 L HN 0.243 nan 8.230 nan 0.000 0.562 193 A N 0.484 123.207 122.820 -0.162 0.000 2.313 193 A HA 0.520 4.838 4.320 -0.003 0.000 0.261 193 A C 0.113 177.540 177.584 -0.261 0.000 1.090 193 A CA -0.455 51.478 52.037 -0.173 0.000 0.807 193 A CB 0.453 19.383 19.000 -0.118 0.000 1.055 193 A HN 0.347 nan 8.150 nan 0.000 0.492 194 M N 1.464 120.853 119.600 -0.351 0.000 2.252 194 M HA 0.256 4.734 4.480 -0.003 0.000 0.348 194 M C -2.272 173.726 176.300 -0.503 0.000 1.334 194 M CA -1.609 53.367 55.300 -0.541 0.000 1.071 194 M CB -0.332 31.695 32.600 -0.955 0.000 1.763 194 M HN 0.296 nan 8.290 nan 0.000 0.452 195 P HA 0.005 nan 4.420 nan 0.000 0.267 195 P C -0.224 176.780 177.300 -0.492 0.000 1.200 195 P CA -0.023 62.785 63.100 -0.487 0.000 0.772 195 P CB 0.523 31.845 31.700 -0.630 0.000 0.855 196 Q N 3.394 123.028 119.800 -0.276 0.000 2.096 196 Q HA -0.241 4.097 4.340 -0.003 0.000 0.204 196 Q C 1.877 177.748 176.000 -0.216 0.000 0.982 196 Q CA 2.079 57.754 55.803 -0.213 0.000 0.850 196 Q CB -1.325 27.361 28.738 -0.088 0.000 0.901 196 Q HN 0.645 nan 8.270 nan 0.000 0.422 197 Y N -1.053 119.113 120.300 -0.223 0.000 2.193 197 Y HA -0.210 4.339 4.550 -0.003 0.000 0.285 197 Y C 1.810 177.562 175.900 -0.247 0.000 1.166 197 Y CA 1.605 59.583 58.100 -0.203 0.000 1.181 197 Y CB -0.549 37.800 38.460 -0.185 0.000 0.976 197 Y HN 0.146 nan 8.280 nan 0.000 0.520 198 I N 0.440 120.473 120.570 -0.895 0.000 2.252 198 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 198 I C 2.442 178.235 176.117 -0.540 0.000 1.102 198 I CA 1.186 62.022 61.300 -0.773 0.000 1.385 198 I CB -0.335 37.057 38.000 -1.015 0.000 1.064 198 I HN 0.326 nan 8.210 nan 0.000 0.414 199 L N 0.099 120.954 121.223 -0.614 0.000 2.017 199 L HA -0.246 4.092 4.340 -0.003 0.000 0.208 199 L C 2.227 178.926 176.870 -0.286 0.000 1.073 199 L CA 1.278 55.707 54.840 -0.685 0.000 0.745 199 L CB -0.830 40.765 42.059 -0.772 0.000 0.894 199 L HN 0.246 nan 8.230 nan 0.000 0.432 200 D N -0.046 120.253 120.400 -0.167 0.000 2.106 200 D HA -0.251 4.387 4.640 -0.003 0.000 0.191 200 D C 2.138 178.429 176.300 -0.014 0.000 0.997 200 D CA 1.429 55.408 54.000 -0.035 0.000 0.834 200 D CB -0.234 40.560 40.800 -0.009 0.000 0.956 200 D HN 0.171 nan 8.370 nan 0.000 0.448 201 M N 0.598 120.174 119.600 -0.041 0.000 2.108 201 M HA -0.154 4.324 4.480 -0.003 0.000 0.261 201 M C 2.102 178.402 176.300 0.001 0.000 1.066 201 M CA 1.212 56.504 55.300 -0.013 0.000 1.107 201 M CB -0.713 31.876 32.600 -0.018 0.000 1.356 201 M HN 0.039 nan 8.290 nan 0.000 0.406 202 L N -0.019 121.183 121.223 -0.035 0.000 2.042 202 L HA -0.256 4.082 4.340 -0.003 0.000 0.210 202 L C 2.147 179.112 176.870 0.158 0.000 1.076 202 L CA 1.551 56.422 54.840 0.053 0.000 0.749 202 L CB -1.016 41.034 42.059 -0.015 0.000 0.893 202 L HN 0.244 nan 8.230 nan 0.000 0.432 203 D N -0.096 120.414 120.400 0.183 0.000 2.144 203 D HA -0.173 4.465 4.640 -0.003 0.000 0.199 203 D C 2.140 178.513 176.300 0.122 0.000 0.984 203 D CA 0.983 55.111 54.000 0.214 0.000 0.834 203 D CB 0.029 40.967 40.800 0.231 0.000 0.955 203 D HN 0.349 nan 8.370 nan 0.000 0.465 204 E N 0.200 120.451 120.200 0.085 0.000 2.077 204 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 204 E C 1.838 178.473 176.600 0.057 0.000 0.989 204 E CA 0.793 57.228 56.400 0.058 0.000 0.800 204 E CB 0.147 29.871 29.700 0.041 0.000 0.746 204 E HN 0.115 nan 8.360 nan 0.000 0.452 205 K N -0.582 119.859 120.400 0.068 0.000 2.283 205 K HA -0.028 4.290 4.320 -0.003 0.000 0.202 205 K C 1.241 177.884 176.600 0.072 0.000 1.048 205 K CA 0.901 57.228 56.287 0.066 0.000 0.948 205 K CB -0.036 32.512 32.500 0.080 0.000 0.742 205 K HN 0.305 nan 8.250 nan 0.000 0.458 206 G N 1.862 110.715 108.800 0.088 0.000 2.212 206 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.255 206 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.255 206 G C -0.039 174.911 174.900 0.085 0.000 1.062 206 G CA -0.059 45.086 45.100 0.075 0.000 0.815 206 G HN 0.247 nan 8.290 nan 0.000 0.497 207 I N 0.667 121.323 120.570 0.143 0.000 2.488 207 I HA 0.618 4.786 4.170 -0.003 0.000 0.299 207 I C 0.895 177.130 176.117 0.197 0.000 0.984 207 I CA -0.520 60.881 61.300 0.168 0.000 1.250 207 I CB 1.749 39.908 38.000 0.265 0.000 1.389 207 I HN 0.324 nan 8.210 nan 0.000 0.488 208 A N 7.173 130.041 122.820 0.081 0.000 2.310 208 A HA 0.701 5.019 4.320 -0.003 0.000 0.299 208 A C -1.072 176.536 177.584 0.039 0.000 1.147 208 A CA -0.364 51.654 52.037 -0.032 0.000 0.818 208 A CB 0.600 19.500 19.000 -0.167 0.000 1.096 208 A HN 0.818 nan 8.150 nan 0.000 0.495 209 W N 0.747 121.934 121.300 -0.187 0.000 3.372 209 W HA 0.629 5.287 4.660 -0.003 0.000 0.315 209 W C -1.072 175.267 176.519 -0.299 0.000 1.223 209 W CA -0.499 56.651 57.345 -0.325 0.000 1.202 209 W CB 0.736 30.105 29.460 -0.152 0.000 1.367 209 W HN 0.996 nan 8.180 nan 0.000 0.531 210 S N 1.822 117.379 115.700 -0.238 0.000 2.569 210 S HA 0.811 5.279 4.470 -0.003 0.000 0.280 210 S C -1.177 173.393 174.600 -0.050 0.000 1.111 210 S CA -1.032 57.055 58.200 -0.188 0.000 0.887 210 S CB 2.441 65.531 63.200 -0.183 0.000 1.095 210 S HN 0.497 nan 8.310 nan 0.000 0.476 211 L N 2.928 124.244 121.223 0.154 0.000 2.282 211 L HA 0.582 4.920 4.340 -0.003 0.000 0.288 211 L C -0.631 176.456 176.870 0.362 0.000 1.033 211 L CA -0.628 54.368 54.840 0.260 0.000 0.807 211 L CB 0.809 43.073 42.059 0.342 0.000 1.209 211 L HN 0.682 nan 8.230 nan 0.000 0.423 212 H N 0.249 119.457 119.070 0.230 0.000 2.679 212 H HA 0.322 4.876 4.556 -0.003 0.000 0.367 212 H C 0.508 175.962 175.328 0.210 0.000 1.162 212 H CA -1.105 55.054 56.048 0.185 0.000 1.181 212 H CB 2.166 32.030 29.762 0.171 0.000 1.693 212 H HN 0.572 nan 8.280 nan 0.000 0.538 213 S N -0.150 115.729 115.700 0.298 0.000 2.492 213 S HA 0.147 4.615 4.470 -0.003 0.000 0.218 213 S C 0.822 175.567 174.600 0.242 0.000 1.016 213 S CA -0.013 58.359 58.200 0.287 0.000 0.916 213 S CB 0.533 63.842 63.200 0.181 0.000 0.791 213 S HN 0.321 nan 8.310 nan 0.000 0.513 214 S N -0.498 115.288 115.700 0.144 0.000 2.566 214 S HA 0.655 5.123 4.470 -0.003 0.000 0.298 214 S C 0.711 175.368 174.600 0.094 0.000 1.083 214 S CA -0.844 57.373 58.200 0.029 0.000 0.978 214 S CB 1.074 64.246 63.200 -0.048 0.000 1.073 214 S HN 0.312 nan 8.310 nan 0.000 0.491 215 I N 2.286 122.892 120.570 0.059 0.000 2.233 215 I HA -0.098 4.070 4.170 -0.003 0.000 0.243 215 I C 2.367 178.496 176.117 0.019 0.000 1.093 215 I CA 1.230 62.577 61.300 0.079 0.000 1.380 215 I CB -0.317 37.728 38.000 0.076 0.000 1.067 215 I HN 0.840 nan 8.210 nan 0.000 0.413 216 E N 1.320 121.514 120.200 -0.010 0.000 2.333 216 E HA -0.285 4.063 4.350 -0.003 0.000 0.198 216 E C 1.831 178.401 176.600 -0.050 0.000 1.007 216 E CA 1.102 57.487 56.400 -0.026 0.000 0.845 216 E CB -0.430 29.263 29.700 -0.011 0.000 0.766 216 E HN 0.551 nan 8.360 nan 0.000 0.507 217 E N 0.643 120.812 120.200 -0.052 0.000 2.268 217 E HA -0.118 4.230 4.350 -0.003 0.000 0.195 217 E C 1.486 178.002 176.600 -0.141 0.000 0.995 217 E CA 1.044 57.380 56.400 -0.106 0.000 0.836 217 E CB 0.434 30.057 29.700 -0.127 0.000 0.763 217 E HN 0.267 nan 8.360 nan 0.000 0.491 218 V N -0.052 119.811 119.914 -0.085 0.000 3.398 218 V HA 0.036 4.154 4.120 -0.003 0.000 0.298 218 V C 1.305 177.293 176.094 -0.176 0.000 1.496 218 V CA 0.268 62.483 62.300 -0.143 0.000 1.044 218 V CB 0.400 32.185 31.823 -0.062 0.000 0.880 218 V HN 0.206 nan 8.190 nan 0.000 0.443 219 M N 2.219 121.751 119.600 -0.113 0.000 2.147 219 M HA -0.218 4.260 4.480 -0.003 0.000 0.253 219 M C 2.019 178.241 176.300 -0.130 0.000 1.075 219 M CA 3.028 58.262 55.300 -0.110 0.000 1.085 219 M CB -1.031 31.515 32.600 -0.091 0.000 1.305 219 M HN 0.423 nan 8.290 nan 0.000 0.409 220 A N -0.548 122.197 122.820 -0.124 0.000 2.019 220 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 220 A C 1.791 179.326 177.584 -0.081 0.000 1.164 220 A CA 1.891 53.863 52.037 -0.108 0.000 0.644 220 A CB -1.004 17.937 19.000 -0.099 0.000 0.805 220 A HN 0.820 nan 8.150 nan 0.000 0.449 221 E N -0.182 119.963 120.200 -0.092 0.000 2.548 221 E HA 0.293 4.641 4.350 -0.003 0.000 0.206 221 E C 0.035 176.652 176.600 0.028 0.000 1.005 221 E CA 0.068 56.466 56.400 -0.004 0.000 0.951 221 E CB -0.102 29.624 29.700 0.043 0.000 1.035 221 E HN 0.380 nan 8.360 nan 0.000 0.470 222 V N -1.546 118.325 119.914 -0.072 0.000 2.612 222 V HA 0.318 4.437 4.120 -0.003 0.000 0.301 222 V C 0.129 176.220 176.094 -0.005 0.000 1.046 222 V CA -0.640 61.645 62.300 -0.025 0.000 0.946 222 V CB 1.971 33.743 31.823 -0.086 0.000 1.003 222 V HN -0.067 nan 8.190 nan 0.000 0.459 223 D N 2.005 122.422 120.400 0.028 0.000 2.338 223 D HA 0.247 4.885 4.640 -0.003 0.000 0.224 223 D C 0.349 176.653 176.300 0.007 0.000 0.967 223 D CA 1.113 55.106 54.000 -0.011 0.000 0.896 223 D CB 0.624 41.405 40.800 -0.032 0.000 1.028 223 D HN 0.406 nan 8.370 nan 0.000 0.493 224 I N 1.709 122.312 120.570 0.055 0.000 2.465 224 I HA 0.246 4.414 4.170 -0.003 0.000 0.291 224 I C -0.634 175.566 176.117 0.138 0.000 1.014 224 I CA -0.860 60.499 61.300 0.098 0.000 1.093 224 I CB 2.171 40.246 38.000 0.126 0.000 1.267 224 I HN -0.149 nan 8.210 nan 0.000 0.431 225 L N 8.309 129.621 121.223 0.148 0.000 2.324 225 L HA 0.381 4.719 4.340 -0.003 0.000 0.274 225 L C -1.406 175.594 176.870 0.218 0.000 1.012 225 L CA -0.415 54.520 54.840 0.158 0.000 0.859 225 L CB 0.824 42.940 42.059 0.095 0.000 1.224 225 L HN 0.421 nan 8.230 nan 0.000 0.429 226 Y N 6.092 126.460 120.300 0.114 0.000 2.595 226 Y HA 0.488 5.036 4.550 -0.004 0.000 0.336 226 Y C -0.213 175.714 175.900 0.045 0.000 0.996 226 Y CA -0.696 57.461 58.100 0.095 0.000 1.260 226 Y CB 0.531 39.054 38.460 0.106 0.000 1.108 226 Y HN 0.478 nan 8.280 nan 0.000 0.509 227 M N 4.494 124.005 119.600 -0.149 0.000 2.250 227 M HA 0.301 4.779 4.480 -0.003 0.000 0.344 227 M C 0.223 176.183 176.300 -0.568 0.000 1.150 227 M CA -0.059 55.134 55.300 -0.179 0.000 1.147 227 M CB 1.146 33.726 32.600 -0.034 0.000 1.498 227 M HN 0.646 nan 8.290 nan 0.000 0.461 228 T N -0.278 114.035 114.554 -0.400 0.000 2.901 228 T HA 0.592 4.940 4.350 -0.003 0.000 0.293 228 T C -0.458 174.090 174.700 -0.253 0.000 1.084 228 T CA -1.132 60.687 62.100 -0.467 0.000 1.008 228 T CB 2.246 71.018 68.868 -0.160 0.000 1.170 228 T HN 0.715 nan 8.240 nan 0.000 0.509 229 R N 1.133 121.558 120.500 -0.126 0.000 2.216 229 R HA 0.513 4.851 4.340 -0.003 0.000 0.332 229 R C -0.845 175.490 176.300 0.059 0.000 1.056 229 R CA -0.505 55.632 56.100 0.061 0.000 0.901 229 R CB 0.318 30.698 30.300 0.133 0.000 1.039 229 R HN 0.572 nan 8.270 nan 0.000 0.456 230 V N 5.909 125.875 119.914 0.087 0.000 2.405 230 V HA 0.043 4.161 4.120 -0.003 0.000 0.264 230 V C 0.261 176.466 176.094 0.185 0.000 1.048 230 V CA 0.034 62.393 62.300 0.099 0.000 0.966 230 V CB 1.053 32.908 31.823 0.054 0.000 1.015 230 V HN 0.786 nan 8.190 nan 0.000 0.477 231 Q N 3.758 123.642 119.800 0.140 0.000 2.295 231 Q HA 0.170 4.508 4.340 -0.003 0.000 0.259 231 Q C 1.224 177.310 176.000 0.142 0.000 0.976 231 Q CA -0.203 55.671 55.803 0.118 0.000 0.923 231 Q CB 1.097 29.864 28.738 0.050 0.000 1.185 231 Q HN 0.600 nan 8.270 nan 0.000 0.410 232 K N 2.655 123.109 120.400 0.091 0.000 2.152 232 K HA -0.247 4.071 4.320 -0.003 0.000 0.206 232 K C 0.731 177.324 176.600 -0.012 0.000 1.048 232 K CA 1.716 57.982 56.287 -0.034 0.000 0.933 232 K CB 0.383 32.570 32.500 -0.522 0.000 0.721 232 K HN 0.546 nan 8.250 nan 0.000 0.447 233 E N 0.282 120.466 120.200 -0.027 0.000 2.118 233 E HA -0.165 4.183 4.350 -0.003 0.000 0.195 233 E C 1.689 178.279 176.600 -0.017 0.000 0.992 233 E CA 1.037 57.418 56.400 -0.032 0.000 0.804 233 E CB -0.071 29.602 29.700 -0.045 0.000 0.741 233 E HN 0.242 nan 8.360 nan 0.000 0.458 234 R N 0.342 120.838 120.500 -0.007 0.000 2.341 234 R HA 0.040 4.378 4.340 -0.003 0.000 0.213 234 R C 0.460 176.798 176.300 0.063 0.000 1.082 234 R CA 0.640 56.736 56.100 -0.008 0.000 1.017 234 R CB -0.426 29.890 30.300 0.027 0.000 0.860 234 R HN 0.237 nan 8.270 nan 0.000 0.473 235 L N -0.832 120.442 121.223 0.085 0.000 2.322 235 L HA 0.346 4.684 4.340 -0.003 0.000 0.252 235 L C -0.646 176.277 176.870 0.088 0.000 1.055 235 L CA -1.266 53.643 54.840 0.115 0.000 0.849 235 L CB 1.632 43.812 42.059 0.202 0.000 1.446 235 L HN -0.230 nan 8.230 nan 0.000 0.416 236 D N 0.761 121.220 120.400 0.099 0.000 2.255 236 D HA 0.234 4.872 4.640 -0.003 0.000 0.249 236 D C -1.723 174.641 176.300 0.107 0.000 1.078 236 D CA -1.779 52.266 54.000 0.075 0.000 0.896 236 D CB 1.565 42.407 40.800 0.069 0.000 1.194 236 D HN 0.168 nan 8.370 nan 0.000 0.429 237 P HA -0.084 nan 4.420 nan 0.000 0.225 237 P C 0.654 178.030 177.300 0.127 0.000 1.148 237 P CA 0.685 63.820 63.100 0.059 0.000 0.779 237 P CB 0.384 32.080 31.700 -0.007 0.000 0.780 238 S N 0.800 116.562 115.700 0.103 0.000 2.371 238 S HA -0.094 4.374 4.470 -0.003 0.000 0.221 238 S C 2.033 176.703 174.600 0.117 0.000 1.036 238 S CA 1.123 59.380 58.200 0.096 0.000 0.965 238 S CB -0.639 62.600 63.200 0.065 0.000 0.845 238 S HN 0.427 nan 8.310 nan 0.000 0.475 239 E N 0.690 120.960 120.200 0.117 0.000 2.150 239 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 239 E C 1.891 178.574 176.600 0.138 0.000 0.985 239 E CA 1.039 57.505 56.400 0.110 0.000 0.814 239 E CB -0.538 29.220 29.700 0.096 0.000 0.752 239 E HN 0.616 nan 8.360 nan 0.000 0.466 240 Y N 1.706 122.039 120.300 0.055 0.000 2.049 240 Y HA -0.217 4.331 4.550 -0.003 0.000 0.277 240 Y C 2.595 178.538 175.900 0.072 0.000 1.143 240 Y CA 2.260 60.398 58.100 0.064 0.000 1.115 240 Y CB -0.773 37.716 38.460 0.049 0.000 0.975 240 Y HN 0.138 nan 8.280 nan 0.000 0.487 241 A N 0.657 123.675 122.820 0.330 0.000 1.948 241 A HA -0.274 4.044 4.320 -0.003 0.000 0.220 241 A C 2.126 179.753 177.584 0.071 0.000 1.177 241 A CA 2.033 54.189 52.037 0.198 0.000 0.636 241 A CB -0.952 18.159 19.000 0.186 0.000 0.815 241 A HN 0.665 nan 8.150 nan 0.000 0.449 242 N N -0.172 118.571 118.700 0.071 0.000 2.223 242 N HA -0.133 4.606 4.740 -0.003 0.000 0.185 242 N C 1.721 177.252 175.510 0.035 0.000 1.016 242 N CA 1.988 55.067 53.050 0.049 0.000 0.863 242 N CB -0.088 38.434 38.487 0.058 0.000 0.983 242 N HN 0.560 nan 8.380 nan 0.000 0.429 243 V N -2.185 117.749 119.914 0.032 0.000 3.431 243 V HA 0.159 4.277 4.120 -0.003 0.000 0.253 243 V C 2.222 178.356 176.094 0.067 0.000 1.184 243 V CA 0.269 62.629 62.300 0.099 0.000 1.104 243 V CB -0.014 31.926 31.823 0.195 0.000 0.799 243 V HN -0.038 nan 8.190 nan 0.000 0.462 244 K N 2.222 122.559 120.400 -0.105 0.000 2.013 244 K HA -0.310 4.008 4.320 -0.003 0.000 0.225 244 K C 2.147 178.711 176.600 -0.060 0.000 1.056 244 K CA 2.792 58.984 56.287 -0.158 0.000 0.971 244 K CB -1.003 31.387 32.500 -0.184 0.000 0.731 244 K HN 0.599 nan 8.250 nan 0.000 0.450 245 A N 1.508 124.287 122.820 -0.069 0.000 2.054 245 A HA -0.220 4.098 4.320 -0.003 0.000 0.223 245 A C 1.983 179.449 177.584 -0.197 0.000 1.169 245 A CA 1.966 53.948 52.037 -0.091 0.000 0.655 245 A CB -0.410 18.549 19.000 -0.068 0.000 0.812 245 A HN 0.595 nan 8.150 nan 0.000 0.462 246 Q N -1.906 117.676 119.800 -0.363 0.000 2.389 246 Q HA 0.046 4.384 4.340 -0.003 0.000 0.204 246 Q C -0.139 175.131 176.000 -1.218 0.000 0.944 246 Q CA 0.694 55.989 55.803 -0.846 0.000 0.908 246 Q CB -0.037 27.979 28.738 -1.203 0.000 1.002 246 Q HN 0.798 nan 8.270 nan 0.000 0.493 247 F N 0.350 120.286 119.950 -0.023 0.000 2.790 247 F HA 0.220 4.745 4.527 -0.003 0.000 0.371 247 F C -0.036 175.761 175.800 -0.006 0.000 1.293 247 F CA -1.016 56.979 58.000 -0.009 0.000 1.205 247 F CB 0.814 39.806 39.000 -0.014 0.000 1.047 247 F HN -0.274 nan 8.300 nan 0.000 0.510 248 V N -0.094 119.855 119.914 0.059 0.000 2.448 248 V HA 0.682 4.800 4.120 -0.003 0.000 0.295 248 V C -0.670 175.446 176.094 0.036 0.000 1.025 248 V CA -1.099 61.234 62.300 0.055 0.000 0.859 248 V CB 1.981 33.825 31.823 0.034 0.000 0.988 248 V HN 0.184 nan 8.190 nan 0.000 0.431 249 L N 5.815 127.066 121.223 0.047 0.000 2.290 249 L HA 0.636 4.974 4.340 -0.003 0.000 0.284 249 L C 0.244 177.138 176.870 0.040 0.000 1.078 249 L CA 0.356 55.222 54.840 0.044 0.000 0.815 249 L CB 0.616 42.709 42.059 0.056 0.000 1.162 249 L HN 0.840 nan 8.230 nan 0.000 0.435 250 R N 3.138 123.661 120.500 0.039 0.000 2.854 250 R HA 0.610 4.948 4.340 -0.003 0.000 0.271 250 R C 0.918 177.252 176.300 0.057 0.000 0.996 250 R CA -0.197 55.928 56.100 0.042 0.000 0.961 250 R CB 1.651 31.966 30.300 0.025 0.000 1.182 250 R HN 0.803 nan 8.270 nan 0.000 0.479 251 A N 1.002 123.862 122.820 0.067 0.000 1.948 251 A HA -0.207 4.111 4.320 -0.003 0.000 0.220 251 A C 1.782 179.414 177.584 0.079 0.000 1.177 251 A CA 2.205 54.293 52.037 0.085 0.000 0.636 251 A CB -0.541 18.509 19.000 0.083 0.000 0.815 251 A HN 0.748 nan 8.150 nan 0.000 0.449 252 S N 0.756 116.483 115.700 0.045 0.000 2.374 252 S HA -0.186 4.282 4.470 -0.003 0.000 0.227 252 S C 1.381 176.045 174.600 0.106 0.000 1.037 252 S CA 1.450 59.658 58.200 0.013 0.000 1.024 252 S CB -0.551 62.624 63.200 -0.041 0.000 0.861 252 S HN 0.687 nan 8.310 nan 0.000 0.456 253 D N 1.391 121.846 120.400 0.092 0.000 2.351 253 D HA -0.018 4.620 4.640 -0.003 0.000 0.216 253 D C 1.414 177.775 176.300 0.102 0.000 0.968 253 D CA 0.635 54.699 54.000 0.107 0.000 0.899 253 D CB -0.229 40.599 40.800 0.047 0.000 0.907 253 D HN 0.391 nan 8.370 nan 0.000 0.514 254 L N 1.012 122.293 121.223 0.098 0.000 2.567 254 L HA 0.000 4.338 4.340 -0.003 0.000 0.225 254 L C 2.238 179.140 176.870 0.054 0.000 1.119 254 L CA 0.032 54.880 54.840 0.013 0.000 0.871 254 L CB -0.389 41.681 42.059 0.018 0.000 1.036 254 L HN 0.149 nan 8.230 nan 0.000 0.459 255 H N 0.913 119.985 119.070 0.003 0.000 2.489 255 H HA -0.125 4.429 4.556 -0.003 0.000 0.295 255 H C 1.056 176.388 175.328 0.007 0.000 1.082 255 H CA 1.596 57.655 56.048 0.019 0.000 1.295 255 H CB -0.386 29.385 29.762 0.015 0.000 1.380 255 H HN 0.508 nan 8.280 nan 0.000 0.548 256 N N 0.891 119.335 118.700 -0.428 0.000 2.205 256 N HA 0.186 4.924 4.740 -0.003 0.000 0.201 256 N C 0.619 176.016 175.510 -0.188 0.000 1.128 256 N CA 0.334 53.164 53.050 -0.367 0.000 0.867 256 N CB 0.171 38.383 38.487 -0.459 0.000 0.996 256 N HN 0.379 nan 8.380 nan 0.000 0.503 257 A N 1.432 124.151 122.820 -0.167 0.000 2.386 257 A HA 0.244 4.562 4.320 -0.003 0.000 0.246 257 A C 0.374 177.901 177.584 -0.095 0.000 1.089 257 A CA -0.254 51.672 52.037 -0.186 0.000 0.790 257 A CB 0.445 19.211 19.000 -0.390 0.000 1.042 257 A HN 0.235 nan 8.150 nan 0.000 0.497 258 K N 0.397 120.756 120.400 -0.069 0.000 2.168 258 K HA 0.412 4.730 4.320 -0.003 0.000 0.258 258 K C 1.280 177.951 176.600 0.118 0.000 1.010 258 K CA 0.144 56.432 56.287 0.001 0.000 0.929 258 K CB 0.710 33.194 32.500 -0.026 0.000 0.998 258 K HN 0.676 nan 8.250 nan 0.000 0.479 259 A N 2.042 124.910 122.820 0.079 0.000 1.940 259 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 259 A C 1.721 179.322 177.584 0.028 0.000 1.176 259 A CA 1.965 54.039 52.037 0.063 0.000 0.631 259 A CB -0.731 18.265 19.000 -0.006 0.000 0.814 259 A HN 0.953 nan 8.150 nan 0.000 0.446 260 N N -1.168 117.529 118.700 -0.005 0.000 2.463 260 N HA -0.024 4.714 4.740 -0.003 0.000 0.181 260 N C 0.872 176.354 175.510 -0.046 0.000 1.078 260 N CA 0.206 53.219 53.050 -0.061 0.000 0.902 260 N CB -0.242 38.195 38.487 -0.083 0.000 0.970 260 N HN 0.430 nan 8.380 nan 0.000 0.451 261 M N 1.985 121.604 119.600 0.032 0.000 2.238 261 M HA 0.087 4.565 4.480 -0.003 0.000 0.350 261 M C -0.829 175.525 176.300 0.091 0.000 1.321 261 M CA 0.544 55.853 55.300 0.015 0.000 1.097 261 M CB 0.515 33.076 32.600 -0.065 0.000 1.713 261 M HN -0.055 nan 8.290 nan 0.000 0.455 262 K N 4.218 124.629 120.400 0.017 0.000 2.375 262 K HA 0.592 4.910 4.320 -0.003 0.000 0.249 262 K C -1.397 175.277 176.600 0.122 0.000 0.942 262 K CA -0.738 55.579 56.287 0.050 0.000 0.806 262 K CB 2.206 34.632 32.500 -0.123 0.000 1.227 262 K HN 0.545 nan 8.250 nan 0.000 0.430 263 V N 3.752 123.790 119.914 0.206 0.000 2.370 263 V HA 0.431 4.549 4.120 -0.003 0.000 0.283 263 V C 0.085 176.370 176.094 0.319 0.000 1.023 263 V CA -0.801 61.643 62.300 0.239 0.000 0.857 263 V CB 0.912 32.902 31.823 0.279 0.000 0.985 263 V HN 0.478 nan 8.190 nan 0.000 0.443 264 L N 4.419 125.778 121.223 0.227 0.000 2.322 264 L HA 0.738 5.076 4.340 -0.003 0.000 0.269 264 L C -0.550 176.264 176.870 -0.094 0.000 1.012 264 L CA -0.712 54.227 54.840 0.166 0.000 0.815 264 L CB 1.992 44.184 42.059 0.221 0.000 1.295 264 L HN 0.625 nan 8.230 nan 0.000 0.438 265 H N 2.751 121.668 119.070 -0.256 0.000 3.099 265 H HA 0.180 4.734 4.556 -0.003 0.000 0.342 265 H C -2.470 172.714 175.328 -0.240 0.000 1.054 265 H CA -1.168 54.645 56.048 -0.391 0.000 1.328 265 H CB 3.096 32.648 29.762 -0.350 0.000 1.876 265 H HN 0.263 nan 8.280 nan 0.000 0.495 266 P HA -0.049 nan 4.420 nan 0.000 0.223 266 P C 0.025 177.443 177.300 0.196 0.000 1.144 266 P CA 0.482 63.639 63.100 0.096 0.000 0.783 266 P CB 0.911 32.667 31.700 0.093 0.000 0.771 267 L N -2.232 119.225 121.223 0.389 0.000 0.585 267 L HA -0.091 4.248 4.340 -0.003 0.000 0.356 267 L C -2.311 174.659 176.870 0.166 0.000 1.004 267 L CA -0.766 54.175 54.840 0.168 0.000 1.223 267 L CB -1.485 40.624 42.059 0.085 0.000 0.012 267 L HN 0.080 nan 8.230 nan 0.000 0.091 268 P HA 0.327 nan 4.420 nan 0.000 0.285 268 P C -1.132 176.106 177.300 -0.104 0.000 1.259 268 P CA -0.644 62.456 63.100 0.001 0.000 0.794 268 P CB 1.327 33.045 31.700 0.031 0.000 0.940 269 R N 1.507 121.750 120.500 -0.429 0.000 2.546 269 R HA 0.608 4.947 4.340 -0.003 0.000 0.266 269 R C 0.427 176.618 176.300 -0.182 0.000 1.086 269 R CA -0.551 55.224 56.100 -0.542 0.000 1.160 269 R CB 0.125 29.895 30.300 -0.884 0.000 1.138 269 R HN 0.280 nan 8.270 nan 0.000 0.567 270 V N -2.369 117.490 119.914 -0.092 0.000 4.738 270 V HA -0.019 4.099 4.120 -0.003 0.000 0.138 270 V C 0.277 176.377 176.094 0.010 0.000 1.312 270 V CA 0.928 63.216 62.300 -0.021 0.000 1.018 270 V CB 0.146 31.979 31.823 0.016 0.000 1.139 270 V HN 0.909 nan 8.190 nan 0.000 0.640 271 D N -0.228 120.202 120.400 0.050 0.000 2.468 271 D HA -0.057 4.581 4.640 -0.003 0.000 0.243 271 D C 1.866 178.201 176.300 0.059 0.000 0.994 271 D CA 0.968 55.015 54.000 0.079 0.000 0.932 271 D CB 0.171 41.067 40.800 0.159 0.000 1.078 271 D HN 0.683 nan 8.370 nan 0.000 0.473 272 E N 1.101 121.345 120.200 0.073 0.000 2.136 272 E HA -0.210 4.138 4.350 -0.003 0.000 0.202 272 E C 0.917 177.531 176.600 0.025 0.000 1.019 272 E CA 0.976 57.419 56.400 0.071 0.000 0.819 272 E CB -0.348 29.427 29.700 0.126 0.000 0.739 272 E HN 0.406 nan 8.360 nan 0.000 0.458 273 I N 1.384 121.925 120.570 -0.049 0.000 2.389 273 I HA 0.364 4.532 4.170 -0.003 0.000 0.288 273 I C -0.012 176.073 176.117 -0.053 0.000 0.999 273 I CA -0.860 60.391 61.300 -0.081 0.000 1.129 273 I CB 1.790 39.637 38.000 -0.255 0.000 1.288 273 I HN 0.065 nan 8.210 nan 0.000 0.444 274 A N 3.674 126.496 122.820 0.003 0.000 2.407 274 A HA 0.294 4.612 4.320 -0.003 0.000 0.248 274 A C 1.423 179.036 177.584 0.050 0.000 1.082 274 A CA 0.086 52.138 52.037 0.026 0.000 0.785 274 A CB 0.297 19.319 19.000 0.035 0.000 1.020 274 A HN 0.883 nan 8.150 nan 0.000 0.489 275 T N -0.841 113.749 114.554 0.060 0.000 2.929 275 T HA -0.174 4.174 4.350 -0.003 0.000 0.271 275 T C 1.014 175.776 174.700 0.105 0.000 1.085 275 T CA 1.544 63.701 62.100 0.094 0.000 1.125 275 T CB -0.533 68.386 68.868 0.084 0.000 0.874 275 T HN 0.780 nan 8.240 nan 0.000 0.494 276 D N 1.587 122.035 120.400 0.081 0.000 2.265 276 D HA -0.087 4.551 4.640 -0.003 0.000 0.208 276 D C 1.855 178.216 176.300 0.102 0.000 0.977 276 D CA 0.562 54.610 54.000 0.079 0.000 0.871 276 D CB -0.821 40.014 40.800 0.059 0.000 0.925 276 D HN 0.453 nan 8.370 nan 0.000 0.485 277 V N 1.018 121.007 119.914 0.126 0.000 2.719 277 V HA -0.152 3.966 4.120 -0.003 0.000 0.252 277 V C 1.602 177.810 176.094 0.190 0.000 1.065 277 V CA 1.538 63.937 62.300 0.165 0.000 1.086 277 V CB -0.456 31.480 31.823 0.190 0.000 0.700 277 V HN 0.033 nan 8.190 nan 0.000 0.467 278 D N 0.576 121.100 120.400 0.206 0.000 2.149 278 D HA -0.179 4.459 4.640 -0.003 0.000 0.198 278 D C 2.040 178.405 176.300 0.109 0.000 0.990 278 D CA 1.117 55.232 54.000 0.192 0.000 0.839 278 D CB -0.219 40.730 40.800 0.250 0.000 0.948 278 D HN 0.281 nan 8.370 nan 0.000 0.460 279 K N 0.060 120.520 120.400 0.101 0.000 2.486 279 K HA 0.049 4.368 4.320 -0.003 0.000 0.194 279 K C 0.509 177.145 176.600 0.060 0.000 1.033 279 K CA 0.197 56.526 56.287 0.070 0.000 1.004 279 K CB -0.072 32.465 32.500 0.062 0.000 0.798 279 K HN 0.311 nan 8.250 nan 0.000 0.495 280 T N -1.883 112.718 114.554 0.078 0.000 2.918 280 T HA 0.248 4.596 4.350 -0.003 0.000 0.283 280 T C -1.835 172.881 174.700 0.027 0.000 1.001 280 T CA -1.866 60.272 62.100 0.063 0.000 1.041 280 T CB 1.455 70.407 68.868 0.141 0.000 1.028 280 T HN -0.146 nan 8.240 nan 0.000 0.511 281 P HA -0.034 nan 4.420 nan 0.000 0.234 281 P C 0.798 178.045 177.300 -0.090 0.000 1.167 281 P CA 0.750 63.794 63.100 -0.093 0.000 0.763 281 P CB -0.023 31.557 31.700 -0.201 0.000 0.835 282 H N -0.120 118.993 119.070 0.073 0.000 2.544 282 H HA 0.262 4.816 4.556 -0.004 0.000 0.269 282 H C 0.956 176.357 175.328 0.121 0.000 0.970 282 H CA 0.018 56.103 56.048 0.061 0.000 1.219 282 H CB -0.078 29.716 29.762 0.054 0.000 1.421 282 H HN 0.089 nan 8.280 nan 0.000 0.555 283 A N 0.771 123.710 122.820 0.199 0.000 2.491 283 A HA 0.030 4.348 4.320 -0.003 0.000 0.261 283 A C 0.219 177.796 177.584 -0.012 0.000 1.101 283 A CA -0.037 51.974 52.037 -0.044 0.000 0.772 283 A CB -0.236 18.643 19.000 -0.201 0.000 1.043 283 A HN 0.681 nan 8.150 nan 0.000 0.501 284 W N 3.628 124.655 121.300 -0.456 0.000 1.737 284 W HA 0.090 4.748 4.660 -0.002 0.000 0.262 284 W C -0.072 176.295 176.519 -0.253 0.000 0.852 284 W CA -0.067 57.111 57.345 -0.279 0.000 1.462 284 W CB 0.290 29.699 29.460 -0.085 0.000 1.005 284 W HN 1.074 nan 8.180 nan 0.000 0.472 285 Y N -1.795 118.434 120.300 -0.119 0.000 2.263 285 Y HA -0.055 4.492 4.550 -0.003 0.000 0.292 285 Y C 1.850 177.610 175.900 -0.234 0.000 1.130 285 Y CA 1.038 59.006 58.100 -0.219 0.000 1.179 285 Y CB -1.400 36.833 38.460 -0.377 0.000 0.998 285 Y HN -0.247 nan 8.280 nan 0.000 0.532 286 F N 0.816 120.666 119.950 -0.167 0.000 2.206 286 F HA -0.077 4.448 4.527 -0.003 0.000 0.298 286 F C 2.250 177.903 175.800 -0.245 0.000 1.090 286 F CA 0.735 58.651 58.000 -0.139 0.000 1.323 286 F CB -0.957 37.950 39.000 -0.155 0.000 1.028 286 F HN 0.038 nan 8.300 nan 0.000 0.492 287 Q N 0.043 119.636 119.800 -0.346 0.000 2.119 287 Q HA -0.206 4.132 4.340 -0.003 0.000 0.201 287 Q C 2.283 178.123 176.000 -0.267 0.000 0.972 287 Q CA 1.507 56.988 55.803 -0.536 0.000 0.847 287 Q CB -0.486 27.369 28.738 -1.471 0.000 0.903 287 Q HN 0.489 nan 8.270 nan 0.000 0.433 288 Q N -0.145 119.548 119.800 -0.178 0.000 2.135 288 Q HA -0.190 4.148 4.340 -0.003 0.000 0.204 288 Q C 1.818 177.870 176.000 0.086 0.000 0.981 288 Q CA 1.505 57.345 55.803 0.062 0.000 0.856 288 Q CB -0.169 28.661 28.738 0.154 0.000 0.902 288 Q HN 0.418 nan 8.270 nan 0.000 0.425 289 A N 0.282 123.148 122.820 0.078 0.000 1.969 289 A HA -0.057 4.261 4.320 -0.003 0.000 0.218 289 A C 2.212 179.828 177.584 0.052 0.000 1.169 289 A CA 1.411 53.503 52.037 0.092 0.000 0.635 289 A CB -0.967 18.121 19.000 0.147 0.000 0.810 289 A HN 0.595 nan 8.150 nan 0.000 0.445 290 G N -0.127 108.698 108.800 0.043 0.000 2.421 290 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.217 290 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.217 290 G C 1.203 176.154 174.900 0.085 0.000 1.143 290 G CA 0.830 45.953 45.100 0.037 0.000 0.784 290 G HN 0.516 nan 8.290 nan 0.000 0.541 291 N N 1.151 119.973 118.700 0.204 0.000 2.573 291 N HA -0.029 4.709 4.740 -0.003 0.000 0.187 291 N C 2.174 177.854 175.510 0.283 0.000 1.107 291 N CA 0.841 54.151 53.050 0.434 0.000 0.918 291 N CB -0.303 38.419 38.487 0.392 0.000 0.966 291 N HN 0.311 nan 8.380 nan 0.000 0.448 292 G N 0.920 109.762 108.800 0.071 0.000 2.422 292 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.218 292 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.218 292 G C 1.441 176.238 174.900 -0.170 0.000 1.140 292 G CA 0.151 45.230 45.100 -0.034 0.000 0.775 292 G HN 0.191 nan 8.290 nan 0.000 0.545 293 I N 0.541 120.931 120.570 -0.300 0.000 2.226 293 I HA -0.088 4.080 4.170 -0.003 0.000 0.245 293 I C 2.437 178.236 176.117 -0.530 0.000 1.100 293 I CA 1.121 62.122 61.300 -0.498 0.000 1.374 293 I CB -1.130 36.420 38.000 -0.750 0.000 1.057 293 I HN 0.110 nan 8.210 nan 0.000 0.413 294 F N 1.140 121.103 119.950 0.021 0.000 2.234 294 F HA 0.067 4.592 4.527 -0.003 0.000 0.296 294 F C 2.639 178.339 175.800 -0.168 0.000 1.089 294 F CA 0.852 58.821 58.000 -0.052 0.000 1.343 294 F CB -1.259 37.745 39.000 0.006 0.000 1.040 294 F HN -0.029 nan 8.300 nan 0.000 0.498 295 A N 0.549 123.354 122.820 -0.024 0.000 1.930 295 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 295 A C 2.329 179.858 177.584 -0.092 0.000 1.175 295 A CA 1.348 53.332 52.037 -0.089 0.000 0.627 295 A CB -0.548 18.458 19.000 0.009 0.000 0.815 295 A HN 0.306 nan 8.150 nan 0.000 0.443 296 R N -0.955 119.456 120.500 -0.148 0.000 2.093 296 R HA -0.047 4.291 4.340 -0.003 0.000 0.224 296 R C 2.433 178.699 176.300 -0.056 0.000 1.101 296 R CA 1.208 57.198 56.100 -0.182 0.000 0.979 296 R CB -0.308 29.721 30.300 -0.452 0.000 0.877 296 R HN 0.644 nan 8.270 nan 0.000 0.441 297 Q N 0.460 120.226 119.800 -0.058 0.000 2.050 297 Q HA -0.148 4.190 4.340 -0.003 0.000 0.202 297 Q C 2.249 178.261 176.000 0.021 0.000 0.980 297 Q CA 1.712 57.515 55.803 -0.000 0.000 0.840 297 Q CB -0.159 28.589 28.738 0.016 0.000 0.898 297 Q HN 0.353 nan 8.270 nan 0.000 0.424 298 A N 0.738 123.558 122.820 0.001 0.000 1.873 298 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 298 A C 2.011 179.608 177.584 0.022 0.000 1.193 298 A CA 1.460 53.495 52.037 -0.004 0.000 0.629 298 A CB -0.852 18.113 19.000 -0.060 0.000 0.826 298 A HN 0.360 nan 8.150 nan 0.000 0.447 299 L N -0.452 120.789 121.223 0.029 0.000 2.012 299 L HA -0.137 4.201 4.340 -0.003 0.000 0.210 299 L C 2.439 179.360 176.870 0.085 0.000 1.073 299 L CA 1.751 56.630 54.840 0.064 0.000 0.748 299 L CB -0.555 41.557 42.059 0.089 0.000 0.891 299 L HN 0.433 nan 8.230 nan 0.000 0.431 300 L N -1.361 119.920 121.223 0.096 0.000 2.093 300 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 300 L C 2.592 179.511 176.870 0.082 0.000 1.085 300 L CA 1.080 55.979 54.840 0.099 0.000 0.755 300 L CB -0.791 41.334 42.059 0.110 0.000 0.904 300 L HN 0.328 nan 8.230 nan 0.000 0.435 301 A N 0.183 123.045 122.820 0.070 0.000 1.877 301 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 301 A C 2.243 179.879 177.584 0.086 0.000 1.186 301 A CA 1.423 53.500 52.037 0.067 0.000 0.620 301 A CB -0.745 18.284 19.000 0.049 0.000 0.822 301 A HN 0.341 nan 8.150 nan 0.000 0.443 302 L N -0.693 120.578 121.223 0.081 0.000 2.042 302 L HA -0.167 4.172 4.340 -0.003 0.000 0.210 302 L C 2.503 179.469 176.870 0.160 0.000 1.076 302 L CA 1.124 56.025 54.840 0.102 0.000 0.749 302 L CB -0.515 41.590 42.059 0.076 0.000 0.893 302 L HN 0.264 nan 8.230 nan 0.000 0.432 303 V N -0.266 119.718 119.914 0.116 0.000 2.407 303 V HA -0.175 3.943 4.120 -0.003 0.000 0.245 303 V C 2.004 178.144 176.094 0.077 0.000 1.041 303 V CA 1.276 63.615 62.300 0.066 0.000 1.040 303 V CB 0.003 31.840 31.823 0.022 0.000 0.671 303 V HN 0.347 nan 8.190 nan 0.000 0.455 304 L N -0.370 120.931 121.223 0.130 0.000 2.592 304 L HA 0.239 4.577 4.340 -0.003 0.000 0.227 304 L C 0.384 177.414 176.870 0.268 0.000 1.127 304 L CA 0.230 55.164 54.840 0.156 0.000 0.884 304 L CB 0.029 42.146 42.059 0.097 0.000 1.065 304 L HN 0.268 nan 8.230 nan 0.000 0.457 305 N N 0.217 119.090 118.700 0.289 0.000 2.491 305 N HA 0.174 4.912 4.740 -0.003 0.000 0.274 305 N C 0.697 176.158 175.510 -0.080 0.000 1.023 305 N CA -0.204 52.927 53.050 0.135 0.000 0.902 305 N CB 1.858 40.382 38.487 0.063 0.000 1.267 305 N HN -0.024 nan 8.380 nan 0.000 0.503 306 R N 1.256 121.450 120.500 -0.510 0.000 2.189 306 R HA -0.235 4.103 4.340 -0.003 0.000 0.252 306 R C -0.347 175.669 176.300 -0.473 0.000 1.134 306 R CA 2.005 57.491 56.100 -1.023 0.000 0.954 306 R CB 0.110 30.050 30.300 -0.600 0.000 0.890 306 R HN 0.626 nan 8.270 nan 0.000 0.443 307 D N -1.340 118.923 120.400 -0.229 0.000 2.964 307 D HA 0.169 4.807 4.640 -0.003 0.000 0.234 307 D C -1.669 174.594 176.300 -0.060 0.000 1.223 307 D CA -0.581 53.348 54.000 -0.119 0.000 0.889 307 D CB 1.198 41.938 40.800 -0.098 0.000 1.609 307 D HN -0.119 nan 8.370 nan 0.000 0.523 308 L N 4.369 125.575 121.223 -0.029 0.000 2.283 308 L HA 0.374 4.712 4.340 -0.003 0.000 0.287 308 L C -0.656 176.209 176.870 -0.008 0.000 1.073 308 L CA -0.520 54.315 54.840 -0.008 0.000 0.822 308 L CB 1.012 43.075 42.059 0.006 0.000 1.186 308 L HN 0.382 nan 8.230 nan 0.000 0.436 309 V N 7.402 127.311 119.914 -0.007 0.000 2.339 309 V HA 0.391 4.509 4.120 -0.003 0.000 0.261 309 V C 0.435 176.530 176.094 0.002 0.000 1.058 309 V CA -0.235 62.063 62.300 -0.005 0.000 0.897 309 V CB 0.839 32.659 31.823 -0.006 0.000 1.052 309 V HN 0.581 nan 8.190 nan 0.000 0.480 310 L N 0.000 121.225 121.223 0.003 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.843 54.840 0.006 0.000 0.813 310 L CB 0.000 42.063 42.059 0.007 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502