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 3csu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSXXXX XGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRX XXXXXXXXXX XXXXXXFVLR 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 0.000 177.552 177.584 -0.053 0.000 1.274 1 A CA 0.000 51.938 52.037 -0.166 0.000 0.836 1 A CB 0.000 18.802 19.000 -0.330 0.000 0.831 2 N N 2.148 120.825 118.700 -0.040 0.000 2.344 2 N HA 0.288 5.017 4.740 -0.018 0.000 0.236 2 N C -1.468 174.088 175.510 0.076 0.000 1.279 2 N CA -0.157 52.909 53.050 0.027 0.000 0.882 2 N CB 0.410 38.919 38.487 0.038 0.000 1.110 2 N HN 0.238 nan 8.380 nan 0.000 0.436 3 P HA -0.065 nan 4.420 nan 0.000 0.230 3 P C 0.621 177.972 177.300 0.084 0.000 1.158 3 P CA 1.059 64.201 63.100 0.070 0.000 0.769 3 P CB 0.158 31.889 31.700 0.050 0.000 0.807 4 L N -2.912 118.371 121.223 0.100 0.000 2.607 4 L HA 0.160 4.489 4.340 -0.018 0.000 0.228 4 L C 0.799 177.737 176.870 0.113 0.000 1.123 4 L CA -0.644 54.251 54.840 0.092 0.000 0.890 4 L CB -0.468 41.642 42.059 0.084 0.000 1.103 4 L HN -0.099 nan 8.230 nan 0.000 0.468 5 Y N 2.437 122.739 120.300 0.003 0.000 2.717 5 Y HA -0.147 4.392 4.550 -0.018 0.000 0.330 5 Y C 1.167 177.052 175.900 -0.026 0.000 1.217 5 Y CA -0.042 58.055 58.100 -0.005 0.000 1.506 5 Y CB 0.206 38.665 38.460 -0.001 0.000 1.268 5 Y HN 0.198 nan 8.280 nan 0.000 0.561 6 Q N 1.641 121.097 119.800 -0.573 0.000 2.450 6 Q HA -0.291 4.038 4.340 -0.018 0.000 0.255 6 Q C -0.484 175.319 176.000 -0.327 0.000 1.003 6 Q CA 1.134 56.619 55.803 -0.529 0.000 1.097 6 Q CB -0.937 27.392 28.738 -0.681 0.000 1.544 6 Q HN 0.598 nan 8.270 nan 0.000 0.531 7 K N 0.543 120.825 120.400 -0.198 0.000 2.118 7 K HA 0.347 4.656 4.320 -0.018 0.000 0.267 7 K C 0.016 176.527 176.600 -0.149 0.000 0.991 7 K CA -0.447 55.747 56.287 -0.155 0.000 0.916 7 K CB 0.512 32.992 32.500 -0.034 0.000 1.041 7 K HN 0.217 nan 8.250 nan 0.000 0.455 8 H N 1.029 120.089 119.070 -0.016 0.000 2.652 8 H HA 0.185 4.731 4.556 -0.017 0.000 0.349 8 H C 0.019 175.356 175.328 0.016 0.000 1.099 8 H CA -0.076 55.968 56.048 -0.007 0.000 1.417 8 H CB 0.680 30.434 29.762 -0.013 0.000 1.457 8 H HN 0.200 nan 8.280 nan 0.000 0.568 9 I N 4.934 125.604 120.570 0.167 0.000 2.555 9 I HA 0.024 4.183 4.170 -0.018 0.000 0.275 9 I C 0.142 176.327 176.117 0.114 0.000 1.082 9 I CA -0.074 61.302 61.300 0.127 0.000 1.167 9 I CB 0.598 38.674 38.000 0.125 0.000 1.312 9 I HN 0.669 nan 8.210 nan 0.000 0.493 10 I N 1.767 122.391 120.570 0.090 0.000 2.810 10 I HA 0.073 4.232 4.170 -0.018 0.000 0.262 10 I C 1.125 177.286 176.117 0.074 0.000 1.131 10 I CA 0.855 62.192 61.300 0.061 0.000 1.453 10 I CB -0.088 37.922 38.000 0.017 0.000 1.161 10 I HN 0.508 nan 8.210 nan 0.000 0.444 11 S N 0.238 115.983 115.700 0.074 0.000 2.540 11 S HA 0.410 4.869 4.470 -0.018 0.000 0.275 11 S C 0.468 175.118 174.600 0.083 0.000 1.123 11 S CA -0.686 57.561 58.200 0.079 0.000 0.907 11 S CB 2.167 65.402 63.200 0.058 0.000 1.081 11 S HN 0.205 nan 8.310 nan 0.000 0.476 12 I N 2.925 123.549 120.570 0.091 0.000 2.614 12 I HA -0.104 4.055 4.170 -0.018 0.000 0.258 12 I C 1.243 177.404 176.117 0.074 0.000 1.189 12 I CA 1.180 62.532 61.300 0.088 0.000 1.462 12 I CB -0.168 37.889 38.000 0.094 0.000 1.092 12 I HN 0.682 nan 8.210 nan 0.000 0.442 13 N N 1.541 120.279 118.700 0.064 0.000 2.453 13 N HA -0.181 4.548 4.740 -0.018 0.000 0.183 13 N C 1.258 176.793 175.510 0.041 0.000 1.041 13 N CA 1.468 54.548 53.050 0.049 0.000 0.900 13 N CB -0.493 38.019 38.487 0.042 0.000 0.961 13 N HN 0.630 nan 8.380 nan 0.000 0.443 14 D N 0.270 120.698 120.400 0.047 0.000 2.312 14 D HA -0.089 4.540 4.640 -0.018 0.000 0.211 14 D C 0.649 176.975 176.300 0.044 0.000 0.964 14 D CA 0.210 54.235 54.000 0.042 0.000 0.877 14 D CB -0.229 40.600 40.800 0.050 0.000 0.924 14 D HN 0.171 nan 8.370 nan 0.000 0.515 15 L N 0.654 121.908 121.223 0.052 0.000 2.375 15 L HA 0.305 4.634 4.340 -0.018 0.000 0.271 15 L C 0.771 177.665 176.870 0.040 0.000 1.107 15 L CA -0.619 54.253 54.840 0.054 0.000 0.806 15 L CB 1.513 43.615 42.059 0.071 0.000 1.146 15 L HN 0.019 nan 8.230 nan 0.000 0.447 16 S N 1.719 117.439 115.700 0.034 0.000 2.638 16 S HA 0.463 4.922 4.470 -0.018 0.000 0.302 16 S C 0.851 175.458 174.600 0.012 0.000 1.096 16 S CA -0.825 57.381 58.200 0.011 0.000 0.953 16 S CB 1.923 65.126 63.200 0.005 0.000 1.107 16 S HN 0.646 nan 8.310 nan 0.000 0.503 17 R N 0.659 121.140 120.500 -0.033 0.000 2.115 17 R HA -0.145 4.184 4.340 -0.018 0.000 0.239 17 R C 1.218 177.536 176.300 0.029 0.000 1.133 17 R CA 2.490 58.569 56.100 -0.034 0.000 0.935 17 R CB -0.794 29.424 30.300 -0.137 0.000 0.853 17 R HN 0.723 nan 8.270 nan 0.000 0.433 18 D N 0.225 120.634 120.400 0.016 0.000 2.239 18 D HA -0.173 4.456 4.640 -0.018 0.000 0.202 18 D C 1.191 177.521 176.300 0.050 0.000 0.993 18 D CA 1.331 55.351 54.000 0.033 0.000 0.874 18 D CB -0.269 40.545 40.800 0.022 0.000 0.922 18 D HN 0.318 nan 8.370 nan 0.000 0.464 19 D N -0.289 120.142 120.400 0.052 0.000 2.214 19 D HA 0.035 4.664 4.640 -0.018 0.000 0.217 19 D C 2.472 178.823 176.300 0.086 0.000 0.973 19 D CA 0.147 54.185 54.000 0.064 0.000 0.880 19 D CB -0.458 40.378 40.800 0.059 0.000 1.031 19 D HN 0.183 nan 8.370 nan 0.000 0.468 20 L N 1.332 122.616 121.223 0.103 0.000 1.990 20 L HA -0.195 4.134 4.340 -0.018 0.000 0.213 20 L C 2.165 179.130 176.870 0.158 0.000 1.072 20 L CA 1.122 56.049 54.840 0.144 0.000 0.755 20 L CB -0.599 41.580 42.059 0.201 0.000 0.889 20 L HN 0.018 nan 8.230 nan 0.000 0.432 21 N N 0.031 118.827 118.700 0.161 0.000 2.104 21 N HA -0.206 4.523 4.740 -0.018 0.000 0.190 21 N C 1.851 177.431 175.510 0.117 0.000 1.024 21 N CA 1.429 54.572 53.050 0.156 0.000 0.853 21 N CB -0.323 38.252 38.487 0.148 0.000 1.008 21 N HN 0.191 nan 8.380 nan 0.000 0.424 22 L N 1.419 122.698 121.223 0.094 0.000 1.994 22 L HA -0.091 4.238 4.340 -0.018 0.000 0.208 22 L C 2.213 179.127 176.870 0.073 0.000 1.071 22 L CA 1.331 56.215 54.840 0.075 0.000 0.745 22 L CB -0.767 41.330 42.059 0.063 0.000 0.892 22 L HN -0.132 nan 8.230 nan 0.000 0.431 23 V N -0.037 119.924 119.914 0.078 0.000 2.287 23 V HA -0.336 3.773 4.120 -0.018 0.000 0.248 23 V C 2.628 178.755 176.094 0.055 0.000 1.053 23 V CA 2.130 64.468 62.300 0.062 0.000 1.027 23 V CB -0.671 31.195 31.823 0.072 0.000 0.646 23 V HN 0.457 nan 8.190 nan 0.000 0.447 24 L N -0.026 121.265 121.223 0.114 0.000 2.017 24 L HA -0.183 4.146 4.340 -0.018 0.000 0.208 24 L C 2.757 179.733 176.870 0.175 0.000 1.073 24 L CA 1.835 56.788 54.840 0.189 0.000 0.745 24 L CB -0.992 41.225 42.059 0.263 0.000 0.894 24 L HN 0.396 nan 8.230 nan 0.000 0.432 25 A N -0.358 122.538 122.820 0.127 0.000 1.930 25 A HA -0.164 4.145 4.320 -0.018 0.000 0.217 25 A C 2.351 179.975 177.584 0.068 0.000 1.175 25 A CA 2.143 54.243 52.037 0.104 0.000 0.627 25 A CB -0.801 18.246 19.000 0.080 0.000 0.815 25 A HN 0.384 nan 8.150 nan 0.000 0.443 26 T N 0.314 114.894 114.554 0.045 0.000 2.746 26 T HA -0.013 4.326 4.350 -0.018 0.000 0.267 26 T C 2.210 176.901 174.700 -0.016 0.000 1.039 26 T CA 1.512 63.624 62.100 0.020 0.000 1.142 26 T CB -0.400 68.483 68.868 0.025 0.000 0.866 26 T HN 0.583 nan 8.240 nan 0.000 0.444 27 A N 1.389 124.157 122.820 -0.086 0.000 1.902 27 A HA 0.194 4.503 4.320 -0.018 0.000 0.217 27 A C 2.627 180.074 177.584 -0.228 0.000 1.181 27 A CA 1.729 53.611 52.037 -0.258 0.000 0.623 27 A CB -1.023 17.589 19.000 -0.647 0.000 0.818 27 A HN 0.500 nan 8.150 nan 0.000 0.443 28 A N -0.400 122.423 122.820 0.006 0.000 1.930 28 A HA -0.133 4.177 4.320 -0.018 0.000 0.217 28 A C 2.165 179.755 177.584 0.010 0.000 1.175 28 A CA 1.834 53.967 52.037 0.159 0.000 0.627 28 A CB -0.390 18.775 19.000 0.276 0.000 0.815 28 A HN 0.402 nan 8.150 nan 0.000 0.443 29 K N 0.076 120.480 120.400 0.006 0.000 2.002 29 K HA -0.085 4.224 4.320 -0.018 0.000 0.209 29 K C 1.900 178.485 176.600 -0.025 0.000 1.048 29 K CA 1.612 57.897 56.287 -0.003 0.000 0.930 29 K CB -0.480 32.027 32.500 0.013 0.000 0.714 29 K HN 0.517 nan 8.250 nan 0.000 0.438 30 L N 0.905 122.117 121.223 -0.018 0.000 2.131 30 L HA -0.146 4.183 4.340 -0.018 0.000 0.210 30 L C 2.751 179.582 176.870 -0.065 0.000 1.092 30 L CA 1.145 55.998 54.840 0.021 0.000 0.759 30 L CB -0.341 41.781 42.059 0.104 0.000 0.903 30 L HN 0.221 nan 8.230 nan 0.000 0.435 31 K N 0.195 120.383 120.400 -0.352 0.000 2.057 31 K HA -0.191 4.118 4.320 -0.018 0.000 0.207 31 K C 2.093 178.463 176.600 -0.385 0.000 1.049 31 K CA 1.429 57.163 56.287 -0.922 0.000 0.931 31 K CB -0.009 31.876 32.500 -1.025 0.000 0.714 31 K HN 0.301 nan 8.250 nan 0.000 0.440 32 A N 1.253 123.959 122.820 -0.190 0.000 1.843 32 A HA -0.019 4.290 4.320 -0.018 0.000 0.213 32 A C 0.588 178.147 177.584 -0.042 0.000 1.202 32 A CA 0.961 52.946 52.037 -0.088 0.000 0.607 32 A CB -0.076 18.894 19.000 -0.049 0.000 0.847 32 A HN 0.327 nan 8.150 nan 0.000 0.445 33 N N 1.169 119.854 118.700 -0.026 0.000 2.898 33 N HA 0.299 5.028 4.740 -0.018 0.000 0.245 33 N C -3.079 172.444 175.510 0.021 0.000 1.185 33 N CA -1.277 51.775 53.050 0.002 0.000 0.879 33 N CB 0.754 39.243 38.487 0.004 0.000 1.157 33 N HN 0.152 nan 8.380 nan 0.000 0.503 34 P HA -0.017 nan 4.420 nan 0.000 0.266 34 P C -0.197 177.131 177.300 0.047 0.000 1.193 34 P CA 0.282 63.420 63.100 0.065 0.000 0.770 34 P CB 0.616 32.362 31.700 0.077 0.000 0.836 35 Q N 3.267 123.097 119.800 0.050 0.000 2.849 35 Q HA 0.187 4.516 4.340 -0.018 0.000 0.289 35 Q C -1.783 174.237 176.000 0.034 0.000 1.012 35 Q CA -1.700 54.124 55.803 0.036 0.000 0.899 35 Q CB 0.937 29.695 28.738 0.033 0.000 1.235 35 Q HN 0.375 nan 8.270 nan 0.000 0.457 36 P HA -0.157 nan 4.420 nan 0.000 0.220 36 P C 0.345 177.653 177.300 0.013 0.000 1.144 36 P CA 1.391 64.509 63.100 0.029 0.000 0.800 36 P CB 0.587 32.303 31.700 0.025 0.000 0.772 37 E N -1.663 118.539 120.200 0.003 0.000 2.624 37 E HA 0.126 4.465 4.350 -0.018 0.000 0.210 37 E C 1.487 178.072 176.600 -0.025 0.000 0.997 37 E CA -0.468 55.919 56.400 -0.022 0.000 0.999 37 E CB -0.265 29.419 29.700 -0.028 0.000 1.040 37 E HN 0.142 nan 8.360 nan 0.000 0.469 38 L N 0.417 121.639 121.223 -0.001 0.000 2.013 38 L HA -0.126 4.203 4.340 -0.018 0.000 0.212 38 L C 1.402 178.275 176.870 0.006 0.000 1.073 38 L CA 1.829 56.675 54.840 0.010 0.000 0.753 38 L CB -0.039 42.035 42.059 0.026 0.000 0.890 38 L HN 0.115 nan 8.230 nan 0.000 0.432 39 L N -0.607 120.614 121.223 -0.003 0.000 3.094 39 L HA 0.128 4.457 4.340 -0.018 0.000 0.254 39 L C 1.680 178.519 176.870 -0.052 0.000 1.298 39 L CA -0.148 54.691 54.840 -0.003 0.000 1.050 39 L CB -0.256 41.812 42.059 0.016 0.000 1.420 39 L HN 0.229 nan 8.230 nan 0.000 0.548 40 K N 0.264 120.579 120.400 -0.142 0.000 2.113 40 K HA -0.185 4.125 4.320 -0.018 0.000 0.208 40 K C 1.210 177.589 176.600 -0.368 0.000 1.047 40 K CA 1.354 57.462 56.287 -0.298 0.000 0.928 40 K CB 0.126 32.343 32.500 -0.471 0.000 0.716 40 K HN 0.493 nan 8.250 nan 0.000 0.446 41 H N 0.231 119.319 119.070 0.030 0.000 2.519 41 H HA 0.170 4.715 4.556 -0.018 0.000 0.289 41 H C -0.332 175.012 175.328 0.028 0.000 1.040 41 H CA 0.066 56.131 56.048 0.028 0.000 1.165 41 H CB 0.361 30.140 29.762 0.028 0.000 1.462 41 H HN 0.015 nan 8.280 nan 0.000 0.555 42 K N 1.375 121.822 120.400 0.078 0.000 2.123 42 K HA 0.458 4.767 4.320 -0.018 0.000 0.259 42 K C -0.193 176.427 176.600 0.034 0.000 0.960 42 K CA -0.856 55.468 56.287 0.061 0.000 0.872 42 K CB 3.053 35.581 32.500 0.046 0.000 1.079 42 K HN -0.175 nan 8.250 nan 0.000 0.440 43 V N 4.042 123.977 119.914 0.035 0.000 2.444 43 V HA 0.441 4.550 4.120 -0.018 0.000 0.294 43 V C -0.114 175.988 176.094 0.013 0.000 1.022 43 V CA -0.803 61.510 62.300 0.022 0.000 0.850 43 V CB 1.287 33.133 31.823 0.037 0.000 0.992 43 V HN 0.593 nan 8.190 nan 0.000 0.426 44 I N 3.697 124.257 120.570 -0.016 0.000 2.441 44 I HA 0.723 4.882 4.170 -0.018 0.000 0.295 44 I C 0.434 176.522 176.117 -0.048 0.000 0.994 44 I CA -0.632 60.649 61.300 -0.033 0.000 1.144 44 I CB 1.967 39.937 38.000 -0.051 0.000 1.314 44 I HN 0.657 nan 8.210 nan 0.000 0.445 45 A N 3.977 126.764 122.820 -0.056 0.000 2.289 45 A HA 0.497 4.806 4.320 -0.018 0.000 0.298 45 A C -0.023 177.462 177.584 -0.165 0.000 1.208 45 A CA -0.296 51.688 52.037 -0.087 0.000 0.845 45 A CB 0.860 19.828 19.000 -0.055 0.000 1.125 45 A HN 0.612 nan 8.150 nan 0.000 0.517 46 S N 1.920 117.506 115.700 -0.190 0.000 2.512 46 S HA 0.336 4.795 4.470 -0.018 0.000 0.291 46 S C -0.624 173.751 174.600 -0.375 0.000 1.151 46 S CA -0.490 57.619 58.200 -0.152 0.000 1.120 46 S CB -0.653 62.532 63.200 -0.026 0.000 1.029 46 S HN 0.697 nan 8.310 nan 0.000 0.485 47 C N 6.280 125.241 119.300 -0.565 0.000 2.136 47 C HA 0.439 4.888 4.460 -0.018 0.000 0.381 47 C C -0.265 174.225 174.990 -0.833 0.000 1.039 47 C CA -0.849 57.507 59.018 -1.103 0.000 1.491 47 C CB -2.118 25.203 27.740 -0.698 0.000 1.663 47 C HN 0.795 nan 8.230 nan 0.000 0.470 48 F N 2.327 121.903 119.950 -0.623 0.000 2.384 48 F HA 0.311 4.828 4.527 -0.017 0.000 0.359 48 F C 1.041 176.852 175.800 0.018 0.000 1.143 48 F CA -0.849 57.047 58.000 -0.174 0.000 1.216 48 F CB -0.156 38.784 39.000 -0.101 0.000 1.512 48 F HN 0.490 nan 8.300 nan 0.000 0.573 49 F N 0.007 120.072 119.950 0.190 0.000 2.216 49 F HA -0.107 4.411 4.527 -0.016 0.000 0.300 49 F C 1.402 177.208 175.800 0.009 0.000 1.085 49 F CA 1.146 59.211 58.000 0.109 0.000 1.326 49 F CB 0.032 38.900 39.000 -0.220 0.000 1.027 49 F HN 0.245 nan 8.300 nan 0.000 0.497 50 E N 0.215 120.525 120.200 0.184 0.000 2.246 50 E HA 0.484 4.823 4.350 -0.018 0.000 0.266 50 E C -0.837 175.880 176.600 0.195 0.000 0.880 50 E CA -0.811 55.667 56.400 0.131 0.000 0.762 50 E CB 1.900 31.637 29.700 0.061 0.000 1.180 50 E HN -0.016 nan 8.360 nan 0.000 0.416 51 A N 2.816 125.727 122.820 0.152 0.000 2.580 51 A HA 0.048 4.357 4.320 -0.018 0.000 0.244 51 A C 0.289 177.955 177.584 0.137 0.000 1.045 51 A CA 0.744 52.859 52.037 0.130 0.000 0.761 51 A CB 0.165 19.206 19.000 0.068 0.000 0.962 51 A HN 0.311 nan 8.150 nan 0.000 0.512 52 S N 2.080 117.860 115.700 0.134 0.000 2.317 52 S HA 0.281 4.740 4.470 -0.018 0.000 0.144 52 S C 1.202 175.779 174.600 -0.038 0.000 1.660 52 S CA 0.054 58.326 58.200 0.120 0.000 1.273 52 S CB -0.154 63.218 63.200 0.286 0.000 1.330 52 S HN 0.811 nan 8.310 nan 0.000 0.395 53 T N 2.889 117.417 114.554 -0.044 0.000 2.620 53 T HA -0.207 4.132 4.350 -0.018 0.000 0.267 53 T C 1.974 176.627 174.700 -0.079 0.000 1.044 53 T CA 1.570 63.619 62.100 -0.085 0.000 1.161 53 T CB -0.137 68.707 68.868 -0.040 0.000 0.862 53 T HN 0.530 nan 8.240 nan 0.000 0.438 54 R N 0.344 120.837 120.500 -0.012 0.000 2.075 54 R HA -0.043 4.286 4.340 -0.018 0.000 0.232 54 R C 2.861 179.174 176.300 0.022 0.000 1.126 54 R CA 1.636 57.743 56.100 0.012 0.000 0.963 54 R CB -0.743 29.588 30.300 0.052 0.000 0.858 54 R HN 0.347 nan 8.270 nan 0.000 0.435 55 T N 0.681 115.279 114.554 0.075 0.000 2.746 55 T HA -0.153 4.186 4.350 -0.018 0.000 0.267 55 T C 1.795 176.552 174.700 0.095 0.000 1.039 55 T CA 1.230 63.438 62.100 0.182 0.000 1.142 55 T CB -0.142 68.965 68.868 0.398 0.000 0.866 55 T HN 0.278 nan 8.240 nan 0.000 0.444 56 R N 0.592 120.893 120.500 -0.331 0.000 2.066 56 R HA 0.028 4.357 4.340 -0.018 0.000 0.232 56 R C 2.426 178.599 176.300 -0.212 0.000 1.131 56 R CA 1.068 56.758 56.100 -0.684 0.000 0.955 56 R CB -0.430 29.037 30.300 -1.389 0.000 0.851 56 R HN 0.349 nan 8.270 nan 0.000 0.432 57 L N 0.167 121.296 121.223 -0.157 0.000 2.042 57 L HA -0.207 4.122 4.340 -0.018 0.000 0.210 57 L C 2.701 179.560 176.870 -0.018 0.000 1.076 57 L CA 1.564 56.363 54.840 -0.069 0.000 0.749 57 L CB -0.593 41.430 42.059 -0.060 0.000 0.893 57 L HN 0.316 nan 8.230 nan 0.000 0.432 58 S N -0.322 115.370 115.700 -0.015 0.000 2.353 58 S HA -0.206 4.253 4.470 -0.018 0.000 0.222 58 S C 1.966 176.555 174.600 -0.018 0.000 1.035 58 S CA 1.314 59.489 58.200 -0.041 0.000 1.025 58 S CB -0.288 62.878 63.200 -0.057 0.000 0.902 58 S HN 0.276 nan 8.310 nan 0.000 0.440 59 F N 2.031 121.980 119.950 -0.002 0.000 2.102 59 F HA 0.007 4.523 4.527 -0.019 0.000 0.298 59 F C 2.490 178.285 175.800 -0.008 0.000 1.105 59 F CA 1.673 59.690 58.000 0.028 0.000 1.239 59 F CB -0.650 38.430 39.000 0.134 0.000 0.991 59 F HN 0.353 nan 8.300 nan 0.000 0.474 60 E N -1.122 119.193 120.200 0.191 0.000 2.077 60 E HA -0.179 4.160 4.350 -0.018 0.000 0.193 60 E C 2.103 178.769 176.600 0.110 0.000 0.989 60 E CA 1.755 58.208 56.400 0.088 0.000 0.800 60 E CB -0.397 29.347 29.700 0.074 0.000 0.746 60 E HN 0.312 nan 8.360 nan 0.000 0.452 61 T N 0.816 115.441 114.554 0.118 0.000 2.720 61 T HA -0.152 4.187 4.350 -0.018 0.000 0.268 61 T C 2.148 176.883 174.700 0.057 0.000 1.037 61 T CA 1.457 63.620 62.100 0.106 0.000 1.144 61 T CB -0.219 68.655 68.868 0.009 0.000 0.864 61 T HN 0.066 nan 8.240 nan 0.000 0.444 62 S N 1.264 116.967 115.700 0.005 0.000 2.370 62 S HA -0.089 4.370 4.470 -0.018 0.000 0.226 62 S C 2.112 176.727 174.600 0.024 0.000 1.033 62 S CA 1.293 59.480 58.200 -0.022 0.000 1.011 62 S CB -0.419 62.749 63.200 -0.053 0.000 0.852 62 S HN 0.426 nan 8.310 nan 0.000 0.457 63 M N 0.599 120.213 119.600 0.023 0.000 2.080 63 M HA -0.144 4.325 4.480 -0.018 0.000 0.260 63 M C 2.175 178.416 176.300 -0.099 0.000 1.068 63 M CA 1.452 56.717 55.300 -0.057 0.000 1.109 63 M CB -0.625 31.878 32.600 -0.161 0.000 1.342 63 M HN 0.347 nan 8.290 nan 0.000 0.405 64 H N -0.093 118.991 119.070 0.024 0.000 2.387 64 H HA -0.012 4.533 4.556 -0.018 0.000 0.299 64 H C 2.100 177.432 175.328 0.007 0.000 1.090 64 H CA 1.155 57.208 56.048 0.009 0.000 1.332 64 H CB -0.264 29.499 29.762 0.001 0.000 1.386 64 H HN 0.268 nan 8.280 nan 0.000 0.516 65 R N 0.668 121.238 120.500 0.117 0.000 2.285 65 R HA -0.012 4.317 4.340 -0.018 0.000 0.213 65 R C 1.855 178.192 176.300 0.062 0.000 1.068 65 R CA 0.357 56.504 56.100 0.077 0.000 1.004 65 R CB -0.178 30.154 30.300 0.053 0.000 0.873 65 R HN 0.346 nan 8.270 nan 0.000 0.467 66 L N -1.305 119.947 121.223 0.049 0.000 2.664 66 L HA 0.234 4.563 4.340 -0.018 0.000 0.233 66 L C 1.115 177.996 176.870 0.019 0.000 1.113 66 L CA 0.426 55.287 54.840 0.035 0.000 0.896 66 L CB 0.472 42.551 42.059 0.034 0.000 1.163 66 L HN 0.307 nan 8.230 nan 0.000 0.497 67 G N 0.243 109.060 108.800 0.028 0.000 2.175 67 G HA2 -0.251 3.698 3.960 -0.018 0.000 0.244 67 G HA3 -0.251 3.698 3.960 -0.018 0.000 0.244 67 G C 0.400 175.296 174.900 -0.006 0.000 0.982 67 G CA 0.004 45.113 45.100 0.015 0.000 0.641 67 G HN 0.452 nan 8.290 nan 0.000 0.527 68 A N 0.063 122.868 122.820 -0.026 0.000 2.332 68 A HA 0.781 5.090 4.320 -0.018 0.000 0.258 68 A C 0.822 178.362 177.584 -0.074 0.000 1.087 68 A CA 0.877 52.886 52.037 -0.047 0.000 0.802 68 A CB 0.558 19.527 19.000 -0.052 0.000 1.042 68 A HN 1.126 nan 8.150 nan 0.000 0.489 69 S N -0.701 114.973 115.700 -0.043 0.000 2.654 69 S HA 0.596 5.055 4.470 -0.018 0.000 0.283 69 S C -0.424 174.131 174.600 -0.076 0.000 1.180 69 S CA -0.592 57.593 58.200 -0.024 0.000 1.021 69 S CB 1.474 64.689 63.200 0.025 0.000 1.018 69 S HN 0.612 nan 8.310 nan 0.000 0.532 70 V N 2.078 121.957 119.914 -0.059 0.000 2.588 70 V HA 0.698 4.807 4.120 -0.018 0.000 0.304 70 V C -0.378 175.712 176.094 -0.007 0.000 1.042 70 V CA -0.717 61.541 62.300 -0.069 0.000 0.877 70 V CB 1.567 33.311 31.823 -0.132 0.000 0.996 70 V HN 0.810 nan 8.190 nan 0.000 0.425 71 V N 1.371 121.275 119.914 -0.016 0.000 2.962 71 V HA 1.161 5.270 4.120 -0.018 0.000 0.313 71 V C -0.006 176.063 176.094 -0.041 0.000 1.099 71 V CA 0.191 62.493 62.300 0.003 0.000 0.971 71 V CB 1.516 33.359 31.823 0.033 0.000 1.028 71 V HN 1.502 nan 8.190 nan 0.000 0.430 72 G N 1.845 110.624 108.800 -0.034 0.000 2.345 72 G HA2 0.569 4.518 3.960 -0.018 0.000 0.285 72 G HA3 0.569 4.518 3.960 -0.018 0.000 0.285 72 G C -1.606 173.252 174.900 -0.070 0.000 1.297 72 G CA -0.103 44.878 45.100 -0.199 0.000 0.875 72 G HN 2.045 nan 8.290 nan 0.000 0.506 73 F N -1.268 118.660 119.950 -0.038 0.000 2.601 73 F HA 0.726 5.241 4.527 -0.019 0.000 0.309 73 F C 0.982 176.776 175.800 -0.010 0.000 1.089 73 F CA -0.315 57.656 58.000 -0.048 0.000 0.940 73 F CB 1.558 40.499 39.000 -0.098 0.000 1.273 73 F HN 0.649 nan 8.300 nan 0.000 0.450 74 S N -1.107 114.696 115.700 0.172 0.000 2.458 74 S HA 0.217 4.676 4.470 -0.018 0.000 0.223 74 S C -0.225 174.476 174.600 0.167 0.000 1.019 74 S CA 0.984 59.239 58.200 0.092 0.000 0.937 74 S CB -0.125 63.093 63.200 0.031 0.000 0.788 74 S HN 0.798 nan 8.310 nan 0.000 0.511 75 D N -1.308 119.218 120.400 0.211 0.000 2.648 75 D HA 0.694 5.323 4.640 -0.018 0.000 0.244 75 D C -0.774 175.592 176.300 0.110 0.000 1.244 75 D CA 0.456 54.554 54.000 0.163 0.000 0.772 75 D CB 1.300 42.154 40.800 0.091 0.000 1.379 75 D HN 0.346 nan 8.370 nan 0.000 0.428 83 K N 0.292 120.728 120.400 0.060 0.000 2.063 83 K HA 0.080 4.389 4.320 -0.018 0.000 0.208 83 K C 1.125 177.732 176.600 0.012 0.000 1.048 83 K CA 1.162 57.476 56.287 0.044 0.000 0.928 83 K CB -0.236 32.276 32.500 0.020 0.000 0.713 83 K HN 0.266 nan 8.250 nan 0.000 0.442 84 K N -0.709 119.675 120.400 -0.027 0.000 2.221 84 K HA 0.410 4.719 4.320 -0.018 0.000 0.258 84 K C 1.479 178.014 176.600 -0.108 0.000 0.944 84 K CA -0.133 56.118 56.287 -0.060 0.000 0.823 84 K CB 1.394 33.863 32.500 -0.052 0.000 1.113 84 K HN 0.176 nan 8.250 nan 0.000 0.431 85 G N 2.512 111.238 108.800 -0.124 0.000 2.503 85 G HA2 -0.316 3.633 3.960 -0.018 0.000 0.221 85 G HA3 -0.316 3.633 3.960 -0.018 0.000 0.221 85 G C 0.970 175.759 174.900 -0.184 0.000 1.131 85 G CA 1.229 46.235 45.100 -0.157 0.000 0.756 85 G HN 0.692 nan 8.290 nan 0.000 0.572 86 E N 0.181 120.294 120.200 -0.145 0.000 2.028 86 E HA -0.083 4.256 4.350 -0.018 0.000 0.191 86 E C 2.728 179.221 176.600 -0.179 0.000 0.988 86 E CA 1.674 57.982 56.400 -0.155 0.000 0.799 86 E CB -0.700 28.942 29.700 -0.096 0.000 0.755 86 E HN 0.521 nan 8.360 nan 0.000 0.447 87 T N -0.063 114.413 114.554 -0.131 0.000 2.904 87 T HA -0.064 4.275 4.350 -0.018 0.000 0.267 87 T C 1.927 176.548 174.700 -0.132 0.000 1.059 87 T CA 0.689 62.723 62.100 -0.111 0.000 1.137 87 T CB -0.255 68.574 68.868 -0.064 0.000 0.879 87 T HN 0.087 nan 8.240 nan 0.000 0.467 88 L N 2.314 123.443 121.223 -0.157 0.000 1.989 88 L HA 0.145 4.474 4.340 -0.018 0.000 0.211 88 L C 2.919 179.638 176.870 -0.251 0.000 1.071 88 L CA 2.139 56.871 54.840 -0.180 0.000 0.749 88 L CB -1.478 40.426 42.059 -0.258 0.000 0.890 88 L HN 0.357 nan 8.230 nan 0.000 0.431 89 A N -0.755 121.796 122.820 -0.449 0.000 1.903 89 A HA -0.308 4.001 4.320 -0.018 0.000 0.219 89 A C 2.045 179.277 177.584 -0.586 0.000 1.191 89 A CA 2.278 53.769 52.037 -0.910 0.000 0.638 89 A CB -1.114 16.847 19.000 -1.733 0.000 0.823 89 A HN 0.595 nan 8.150 nan 0.000 0.451 90 D N -1.089 119.086 120.400 -0.375 0.000 2.144 90 D HA -0.064 4.565 4.640 -0.018 0.000 0.200 90 D C 2.082 178.308 176.300 -0.124 0.000 0.978 90 D CA 1.663 55.537 54.000 -0.210 0.000 0.833 90 D CB -0.527 40.185 40.800 -0.146 0.000 0.961 90 D HN 0.424 nan 8.370 nan 0.000 0.470 91 T N 1.038 115.540 114.554 -0.087 0.000 2.708 91 T HA -0.107 4.233 4.350 -0.018 0.000 0.266 91 T C 1.930 176.630 174.700 0.000 0.000 1.037 91 T CA 0.550 62.648 62.100 -0.004 0.000 1.146 91 T CB -0.024 68.903 68.868 0.097 0.000 0.865 91 T HN 0.099 nan 8.240 nan 0.000 0.435 92 I N 1.414 121.985 120.570 0.001 0.000 2.226 92 I HA -0.106 4.053 4.170 -0.018 0.000 0.245 92 I C 2.650 178.771 176.117 0.008 0.000 1.100 92 I CA 1.136 62.457 61.300 0.035 0.000 1.374 92 I CB -1.432 36.606 38.000 0.064 0.000 1.057 92 I HN 0.190 nan 8.210 nan 0.000 0.413 93 S N 0.848 116.543 115.700 -0.008 0.000 2.359 93 S HA -0.147 4.312 4.470 -0.018 0.000 0.223 93 S C 2.249 176.801 174.600 -0.080 0.000 1.039 93 S CA 1.444 59.648 58.200 0.005 0.000 1.042 93 S CB -0.417 62.787 63.200 0.006 0.000 0.915 93 S HN 0.237 nan 8.310 nan 0.000 0.439 94 V N 2.107 121.938 119.914 -0.139 0.000 2.237 94 V HA -0.175 3.934 4.120 -0.018 0.000 0.245 94 V C 2.115 177.844 176.094 -0.609 0.000 1.046 94 V CA 1.715 63.842 62.300 -0.288 0.000 1.007 94 V CB -0.693 30.998 31.823 -0.219 0.000 0.638 94 V HN 0.439 nan 8.190 nan 0.000 0.445 95 I N 1.229 121.524 120.570 -0.457 0.000 2.194 95 I HA -0.286 3.873 4.170 -0.018 0.000 0.246 95 I C 2.556 178.495 176.117 -0.297 0.000 1.093 95 I CA 2.079 63.113 61.300 -0.445 0.000 1.355 95 I CB -0.551 37.396 38.000 -0.088 0.000 1.046 95 I HN 0.512 nan 8.210 nan 0.000 0.413 96 S N -0.244 115.363 115.700 -0.155 0.000 2.584 96 S HA -0.126 4.333 4.470 -0.018 0.000 0.240 96 S C 1.728 176.301 174.600 -0.045 0.000 0.975 96 S CA 1.242 59.409 58.200 -0.055 0.000 0.949 96 S CB -0.906 62.294 63.200 0.001 0.000 0.761 96 S HN 0.626 nan 8.310 nan 0.000 0.536 97 T N -2.855 111.628 114.554 -0.118 0.000 3.060 97 T HA 0.248 4.588 4.350 -0.018 0.000 0.249 97 T C 1.108 175.933 174.700 0.208 0.000 1.079 97 T CA -0.170 61.940 62.100 0.017 0.000 1.013 97 T CB -0.312 68.571 68.868 0.024 0.000 0.975 97 T HN 0.407 nan 8.240 nan 0.000 0.518 98 Y N 1.815 122.133 120.300 0.031 0.000 2.506 98 Y HA 0.455 4.994 4.550 -0.017 0.000 0.287 98 Y C 1.449 177.362 175.900 0.022 0.000 1.147 98 Y CA -1.039 57.078 58.100 0.027 0.000 1.241 98 Y CB -0.472 38.006 38.460 0.030 0.000 1.279 98 Y HN 0.271 nan 8.280 nan 0.000 0.527 99 V N -1.990 118.037 119.914 0.189 0.000 3.193 99 V HA 0.458 4.567 4.120 -0.018 0.000 0.320 99 V C 0.601 176.732 176.094 0.061 0.000 1.112 99 V CA -0.697 61.667 62.300 0.107 0.000 1.026 99 V CB 1.839 33.711 31.823 0.081 0.000 1.128 99 V HN 0.040 nan 8.190 nan 0.000 0.452 100 D N 0.797 121.221 120.400 0.040 0.000 2.327 100 D HA 0.428 5.057 4.640 -0.018 0.000 0.205 100 D C 0.566 176.865 176.300 -0.002 0.000 0.989 100 D CA 1.563 55.576 54.000 0.022 0.000 0.873 100 D CB 1.233 42.051 40.800 0.031 0.000 0.955 100 D HN 0.952 nan 8.370 nan 0.000 0.515 101 A N 0.260 123.079 122.820 -0.003 0.000 2.605 101 A HA 0.591 4.900 4.320 -0.018 0.000 0.294 101 A C -1.530 176.038 177.584 -0.027 0.000 1.062 101 A CA -0.602 51.425 52.037 -0.017 0.000 0.682 101 A CB 1.133 20.120 19.000 -0.021 0.000 1.278 101 A HN -0.001 nan 8.150 nan 0.000 0.410 102 I N 1.525 122.077 120.570 -0.029 0.000 2.389 102 I HA 0.435 4.594 4.170 -0.018 0.000 0.288 102 I C -0.816 175.228 176.117 -0.122 0.000 0.999 102 I CA -0.949 60.317 61.300 -0.057 0.000 1.129 102 I CB 1.934 39.929 38.000 -0.008 0.000 1.288 102 I HN 0.321 nan 8.210 nan 0.000 0.444 103 V N 7.704 127.483 119.914 -0.225 0.000 2.328 103 V HA 0.467 4.576 4.120 -0.018 0.000 0.278 103 V C 0.017 175.858 176.094 -0.421 0.000 1.021 103 V CA -0.424 61.639 62.300 -0.396 0.000 0.838 103 V CB 1.295 32.723 31.823 -0.658 0.000 0.999 103 V HN 0.737 nan 8.190 nan 0.000 0.447 104 M N 4.654 124.041 119.600 -0.355 0.000 2.518 104 M HA 0.876 5.345 4.480 -0.018 0.000 0.300 104 M C -0.956 175.118 176.300 -0.376 0.000 1.175 104 M CA -0.924 54.176 55.300 -0.334 0.000 0.890 104 M CB 2.611 35.221 32.600 0.016 0.000 1.710 104 M HN 0.428 nan 8.290 nan 0.000 0.453 105 R N 2.130 122.336 120.500 -0.490 0.000 2.435 105 R HA 0.492 4.822 4.340 -0.018 0.000 0.308 105 R C -2.133 174.185 176.300 0.031 0.000 0.975 105 R CA -0.170 55.734 56.100 -0.327 0.000 0.867 105 R CB 0.768 30.712 30.300 -0.594 0.000 1.171 105 R HN 0.869 nan 8.270 nan 0.000 0.470 106 H N 5.872 124.941 119.070 -0.002 0.000 2.589 106 H HA 0.357 4.902 4.556 -0.018 0.000 0.351 106 H C -2.124 173.195 175.328 -0.015 0.000 1.074 106 H CA -2.374 53.678 56.048 0.007 0.000 1.203 106 H CB 2.600 32.258 29.762 -0.175 0.000 1.558 106 H HN 0.472 nan 8.280 nan 0.000 0.522 107 P HA -0.047 nan 4.420 nan 0.000 0.233 107 P C -0.335 177.065 177.300 0.167 0.000 1.167 107 P CA 0.680 63.829 63.100 0.082 0.000 0.770 107 P CB 0.578 32.282 31.700 0.007 0.000 0.837 108 Q N 0.874 120.898 119.800 0.374 0.000 2.360 108 Q HA 0.228 4.557 4.340 -0.018 0.000 0.254 108 Q C -0.154 175.857 176.000 0.017 0.000 0.975 108 Q CA -0.452 55.434 55.803 0.139 0.000 0.912 108 Q CB 1.065 29.847 28.738 0.073 0.000 1.212 108 Q HN 0.229 nan 8.270 nan 0.000 0.452 109 E N 0.595 120.802 120.200 0.011 0.000 2.502 109 E HA -0.037 4.302 4.350 -0.018 0.000 0.261 109 E C 0.813 177.379 176.600 -0.056 0.000 0.974 109 E CA 1.206 57.599 56.400 -0.012 0.000 0.936 109 E CB 0.326 30.027 29.700 0.002 0.000 0.926 109 E HN 0.942 nan 8.360 nan 0.000 0.459 110 G N 2.344 111.103 108.800 -0.067 0.000 2.284 110 G HA2 -0.394 3.555 3.960 -0.018 0.000 0.230 110 G HA3 -0.394 3.555 3.960 -0.018 0.000 0.230 110 G C 1.107 175.923 174.900 -0.141 0.000 1.021 110 G CA 0.550 45.597 45.100 -0.089 0.000 0.619 110 G HN 0.698 nan 8.290 nan 0.000 0.510 111 A N 0.947 123.631 122.820 -0.226 0.000 1.892 111 A HA 0.255 4.564 4.320 -0.018 0.000 0.218 111 A C 2.899 180.337 177.584 -0.243 0.000 1.188 111 A CA 3.549 55.355 52.037 -0.385 0.000 0.631 111 A CB -1.088 17.415 19.000 -0.829 0.000 0.822 111 A HN 1.918 nan 8.150 nan 0.000 0.447 112 A N -0.726 122.005 122.820 -0.148 0.000 1.877 112 A HA -0.167 4.142 4.320 -0.018 0.000 0.216 112 A C 2.197 179.717 177.584 -0.108 0.000 1.186 112 A CA 2.212 54.191 52.037 -0.096 0.000 0.620 112 A CB -0.457 18.511 19.000 -0.053 0.000 0.822 112 A HN 0.442 nan 8.150 nan 0.000 0.443 113 R N -0.516 119.922 120.500 -0.103 0.000 2.081 113 R HA -0.087 4.243 4.340 -0.018 0.000 0.235 113 R C 1.922 178.154 176.300 -0.113 0.000 1.131 113 R CA 1.597 57.630 56.100 -0.112 0.000 0.960 113 R CB -0.947 29.303 30.300 -0.085 0.000 0.856 113 R HN 0.476 nan 8.270 nan 0.000 0.436 114 L N 0.081 121.253 121.223 -0.085 0.000 1.989 114 L HA -0.078 4.251 4.340 -0.018 0.000 0.211 114 L C 2.124 179.029 176.870 0.059 0.000 1.071 114 L CA 2.328 57.161 54.840 -0.013 0.000 0.749 114 L CB -0.989 41.055 42.059 -0.025 0.000 0.890 114 L HN 0.253 nan 8.230 nan 0.000 0.431 115 A N -0.938 121.881 122.820 -0.000 0.000 1.927 115 A HA -0.345 3.964 4.320 -0.018 0.000 0.220 115 A C 2.391 179.978 177.584 0.004 0.000 1.185 115 A CA 2.896 54.962 52.037 0.047 0.000 0.639 115 A CB -1.669 17.329 19.000 -0.005 0.000 0.820 115 A HN 0.689 nan 8.150 nan 0.000 0.451 116 T N -2.041 112.409 114.554 -0.172 0.000 2.897 116 T HA -0.149 4.190 4.350 -0.018 0.000 0.271 116 T C 1.417 175.972 174.700 -0.242 0.000 1.084 116 T CA 1.491 63.359 62.100 -0.387 0.000 1.123 116 T CB -0.427 67.984 68.868 -0.762 0.000 0.865 116 T HN 0.602 nan 8.240 nan 0.000 0.496 117 E N 0.354 120.414 120.200 -0.233 0.000 2.268 117 E HA -0.001 4.338 4.350 -0.018 0.000 0.195 117 E C 0.883 177.066 176.600 -0.695 0.000 0.995 117 E CA 0.842 56.956 56.400 -0.477 0.000 0.836 117 E CB -0.157 29.152 29.700 -0.652 0.000 0.763 117 E HN 0.698 nan 8.360 nan 0.000 0.491 118 F N -0.050 119.866 119.950 -0.056 0.000 2.682 118 F HA 0.081 4.597 4.527 -0.020 0.000 0.308 118 F C 1.924 177.711 175.800 -0.020 0.000 1.093 118 F CA -0.018 57.959 58.000 -0.037 0.000 1.244 118 F CB 0.482 39.455 39.000 -0.045 0.000 1.052 118 F HN -0.124 nan 8.300 nan 0.000 0.573 119 S N -0.868 114.903 115.700 0.118 0.000 2.631 119 S HA 0.421 4.880 4.470 -0.018 0.000 0.217 119 S C 1.553 176.201 174.600 0.079 0.000 0.958 119 S CA 0.294 58.559 58.200 0.108 0.000 0.920 119 S CB -0.739 62.547 63.200 0.143 0.000 0.776 119 S HN 0.521 nan 8.310 nan 0.000 0.517 120 G N 3.533 112.365 108.800 0.054 0.000 2.611 120 G HA2 -0.435 3.514 3.960 -0.018 0.000 0.301 120 G HA3 -0.435 3.514 3.960 -0.018 0.000 0.301 120 G C 0.386 175.300 174.900 0.023 0.000 1.233 120 G CA 0.428 45.544 45.100 0.027 0.000 0.993 120 G HN 0.776 nan 8.290 nan 0.000 0.553 121 N N 0.433 119.129 118.700 -0.006 0.000 2.322 121 N HA 0.207 4.936 4.740 -0.018 0.000 0.194 121 N C 0.422 175.885 175.510 -0.079 0.000 1.126 121 N CA 0.745 53.766 53.050 -0.050 0.000 0.845 121 N CB 0.339 38.796 38.487 -0.049 0.000 0.976 121 N HN 0.570 nan 8.380 nan 0.000 0.475 122 V N 2.841 122.738 119.914 -0.028 0.000 2.385 122 V HA 0.277 4.386 4.120 -0.018 0.000 0.269 122 V C -2.103 173.977 176.094 -0.023 0.000 1.043 122 V CA -1.717 60.567 62.300 -0.027 0.000 0.906 122 V CB 1.103 32.933 31.823 0.012 0.000 0.995 122 V HN 0.050 nan 8.190 nan 0.000 0.467 123 P HA 0.121 nan 4.420 nan 0.000 0.268 123 P C -0.597 176.756 177.300 0.089 0.000 1.205 123 P CA 0.103 63.106 63.100 -0.161 0.000 0.771 123 P CB 0.756 32.352 31.700 -0.174 0.000 0.858 124 V N 4.655 124.799 119.914 0.384 0.000 2.417 124 V HA 0.314 4.423 4.120 -0.018 0.000 0.291 124 V C 0.136 176.314 176.094 0.141 0.000 1.024 124 V CA -0.488 61.946 62.300 0.225 0.000 0.861 124 V CB 1.300 33.199 31.823 0.127 0.000 0.985 124 V HN 0.309 nan 8.190 nan 0.000 0.436 125 L N 4.432 125.674 121.223 0.032 0.000 2.325 125 L HA 0.499 4.828 4.340 -0.018 0.000 0.281 125 L C 0.017 176.876 176.870 -0.018 0.000 1.004 125 L CA -0.225 54.633 54.840 0.031 0.000 0.823 125 L CB 1.619 43.689 42.059 0.019 0.000 1.236 125 L HN 0.582 nan 8.230 nan 0.000 0.415 126 N N 2.197 120.929 118.700 0.053 0.000 2.430 126 N HA 0.386 5.115 4.740 -0.018 0.000 0.265 126 N C 0.324 175.889 175.510 0.093 0.000 1.100 126 N CA 0.090 53.158 53.050 0.030 0.000 0.961 126 N CB 1.774 40.297 38.487 0.060 0.000 1.075 126 N HN 0.690 nan 8.380 nan 0.000 0.478 127 A N 2.330 125.132 122.820 -0.029 0.000 2.387 127 A HA 0.524 4.834 4.320 -0.018 0.000 0.234 127 A C 0.587 178.081 177.584 -0.150 0.000 1.253 127 A CA 0.290 52.379 52.037 0.086 0.000 0.894 127 A CB -0.553 18.410 19.000 -0.061 0.000 0.963 127 A HN 0.891 nan 8.150 nan 0.000 0.508 128 G N -0.164 108.512 108.800 -0.206 0.000 2.414 128 G HA2 0.303 4.252 3.960 -0.018 0.000 0.213 128 G HA3 0.303 4.252 3.960 -0.018 0.000 0.213 128 G C -1.917 172.922 174.900 -0.100 0.000 1.444 128 G CA -0.586 44.333 45.100 -0.303 0.000 1.076 128 G HN 0.077 nan 8.290 nan 0.000 0.638 129 D N 1.393 121.769 120.400 -0.040 0.000 2.460 129 D HA 0.611 5.241 4.640 -0.018 0.000 0.232 129 D C 1.291 177.607 176.300 0.027 0.000 1.079 129 D CA 1.615 55.619 54.000 0.008 0.000 0.864 129 D CB 0.793 41.599 40.800 0.010 0.000 1.048 129 D HN 1.437 nan 8.370 nan 0.000 0.523 130 G N 3.223 112.051 108.800 0.047 0.000 2.601 130 G HA2 -0.312 3.637 3.960 -0.018 0.000 0.306 130 G HA3 -0.312 3.637 3.960 -0.018 0.000 0.306 130 G C 0.611 175.538 174.900 0.046 0.000 1.172 130 G CA 0.718 45.850 45.100 0.053 0.000 0.966 130 G HN 1.194 nan 8.290 nan 0.000 0.542 131 S N 0.129 115.861 115.700 0.053 0.000 3.073 131 S HA 0.483 4.942 4.470 -0.018 0.000 0.252 131 S C 0.315 174.962 174.600 0.077 0.000 0.953 131 S CA 0.831 59.069 58.200 0.064 0.000 1.105 131 S CB 0.502 63.740 63.200 0.063 0.000 1.070 131 S HN 0.880 nan 8.310 nan 0.000 0.574 132 N N 2.007 120.751 118.700 0.074 0.000 2.137 132 N HA 0.277 5.006 4.740 -0.018 0.000 0.170 132 N C -0.408 175.166 175.510 0.107 0.000 1.308 132 N CA -0.003 53.098 53.050 0.085 0.000 1.065 132 N CB -0.169 38.357 38.487 0.066 0.000 1.282 132 N HN 0.374 nan 8.380 nan 0.000 0.393 133 Q N 0.071 119.926 119.800 0.093 0.000 2.286 133 Q HA 0.079 4.408 4.340 -0.018 0.000 0.290 133 Q C -0.823 175.284 176.000 0.179 0.000 1.049 133 Q CA 0.961 56.835 55.803 0.119 0.000 0.923 133 Q CB 0.193 28.982 28.738 0.085 0.000 1.183 133 Q HN 0.418 nan 8.270 nan 0.000 0.383 134 H N 3.166 122.291 119.070 0.090 0.000 2.927 134 H HA 0.178 4.723 4.556 -0.019 0.000 0.213 134 H C -2.331 173.067 175.328 0.117 0.000 1.363 134 H CA -2.248 53.867 56.048 0.112 0.000 1.369 134 H CB 0.489 30.321 29.762 0.117 0.000 2.040 134 H HN 0.417 nan 8.280 nan 0.000 0.544 135 P HA -0.215 nan 4.420 nan 0.000 0.216 135 P C 1.629 178.990 177.300 0.103 0.000 1.157 135 P CA 2.564 65.764 63.100 0.166 0.000 0.880 135 P CB -0.063 31.742 31.700 0.174 0.000 0.791 136 T N -3.282 111.352 114.554 0.133 0.000 2.915 136 T HA -0.191 4.148 4.350 -0.018 0.000 0.269 136 T C 2.034 176.647 174.700 -0.145 0.000 1.071 136 T CA 1.330 63.438 62.100 0.013 0.000 1.132 136 T CB -0.870 68.028 68.868 0.051 0.000 0.878 136 T HN 0.054 nan 8.240 nan 0.000 0.479 137 Q N 1.467 121.011 119.800 -0.427 0.000 2.084 137 Q HA -0.057 4.272 4.340 -0.018 0.000 0.202 137 Q C 2.280 178.237 176.000 -0.072 0.000 0.978 137 Q CA 2.210 57.803 55.803 -0.351 0.000 0.844 137 Q CB -0.956 27.459 28.738 -0.537 0.000 0.898 137 Q HN 0.597 nan 8.270 nan 0.000 0.426 138 T N 0.622 115.156 114.554 -0.033 0.000 2.857 138 T HA -0.029 4.310 4.350 -0.018 0.000 0.266 138 T C 1.703 176.449 174.700 0.076 0.000 1.048 138 T CA 1.107 63.231 62.100 0.040 0.000 1.139 138 T CB -0.177 68.722 68.868 0.053 0.000 0.874 138 T HN 0.194 nan 8.240 nan 0.000 0.455 139 L N 0.992 122.256 121.223 0.069 0.000 2.017 139 L HA -0.069 4.260 4.340 -0.018 0.000 0.208 139 L C 2.458 179.414 176.870 0.143 0.000 1.073 139 L CA 1.046 55.947 54.840 0.101 0.000 0.745 139 L CB -0.696 41.405 42.059 0.069 0.000 0.894 139 L HN 0.308 nan 8.230 nan 0.000 0.432 140 L N -2.220 119.068 121.223 0.108 0.000 2.131 140 L HA -0.142 4.187 4.340 -0.018 0.000 0.210 140 L C 1.806 178.824 176.870 0.246 0.000 1.092 140 L CA 1.717 56.666 54.840 0.182 0.000 0.759 140 L CB -0.945 41.179 42.059 0.108 0.000 0.903 140 L HN 0.084 nan 8.230 nan 0.000 0.435 141 D N 0.643 121.161 120.400 0.196 0.000 2.097 141 D HA -0.121 4.508 4.640 -0.018 0.000 0.197 141 D C 2.363 178.767 176.300 0.174 0.000 0.984 141 D CA 1.846 55.978 54.000 0.221 0.000 0.826 141 D CB -0.357 40.567 40.800 0.206 0.000 0.973 141 D HN 0.413 nan 8.370 nan 0.000 0.460 142 L N -0.207 121.105 121.223 0.147 0.000 2.046 142 L HA -0.151 4.178 4.340 -0.018 0.000 0.208 142 L C 2.376 179.324 176.870 0.130 0.000 1.077 142 L CA 0.775 55.679 54.840 0.106 0.000 0.747 142 L CB -0.403 41.730 42.059 0.122 0.000 0.896 142 L HN -0.022 nan 8.230 nan 0.000 0.432 143 F N 0.838 120.828 119.950 0.067 0.000 2.134 143 F HA -0.228 4.288 4.527 -0.019 0.000 0.299 143 F C 2.456 178.310 175.800 0.090 0.000 1.097 143 F CA 1.998 60.043 58.000 0.075 0.000 1.264 143 F CB -0.541 38.520 39.000 0.102 0.000 1.001 143 F HN -0.062 nan 8.300 nan 0.000 0.479 144 T N 1.453 116.035 114.554 0.047 0.000 2.746 144 T HA -0.175 4.164 4.350 -0.018 0.000 0.267 144 T C 2.145 176.812 174.700 -0.055 0.000 1.039 144 T CA 2.020 64.135 62.100 0.025 0.000 1.142 144 T CB -0.469 68.539 68.868 0.233 0.000 0.866 144 T HN 0.276 nan 8.240 nan 0.000 0.444 145 I N 0.855 121.412 120.570 -0.021 0.000 2.179 145 I HA -0.216 3.943 4.170 -0.018 0.000 0.242 145 I C 2.839 178.865 176.117 -0.153 0.000 1.088 145 I CA 1.390 62.647 61.300 -0.072 0.000 1.357 145 I CB -0.399 37.574 38.000 -0.045 0.000 1.051 145 I HN 0.271 nan 8.210 nan 0.000 0.409 146 Q N 0.881 120.577 119.800 -0.174 0.000 2.084 146 Q HA -0.272 4.057 4.340 -0.018 0.000 0.202 146 Q C 2.204 178.056 176.000 -0.248 0.000 0.978 146 Q CA 1.790 57.475 55.803 -0.197 0.000 0.844 146 Q CB -0.037 28.615 28.738 -0.143 0.000 0.898 146 Q HN 0.451 nan 8.270 nan 0.000 0.426 147 E N -0.802 119.163 120.200 -0.391 0.000 2.051 147 E HA -0.179 4.160 4.350 -0.018 0.000 0.192 147 E C 1.846 178.294 176.600 -0.253 0.000 0.991 147 E CA 1.761 57.923 56.400 -0.395 0.000 0.799 147 E CB 0.039 29.359 29.700 -0.634 0.000 0.748 147 E HN 0.585 nan 8.360 nan 0.000 0.449 148 T N -1.779 112.620 114.554 -0.259 0.000 3.043 148 T HA -0.004 4.335 4.350 -0.018 0.000 0.263 148 T C 1.562 176.111 174.700 -0.252 0.000 1.094 148 T CA 0.388 62.296 62.100 -0.320 0.000 1.127 148 T CB 0.228 68.801 68.868 -0.491 0.000 0.905 148 T HN 0.024 nan 8.240 nan 0.000 0.490 149 Q N 0.406 120.088 119.800 -0.197 0.000 2.281 149 Q HA 0.321 4.650 4.340 -0.018 0.000 0.215 149 Q C 1.803 177.726 176.000 -0.129 0.000 0.867 149 Q CA 0.627 56.337 55.803 -0.155 0.000 0.940 149 Q CB 0.564 29.221 28.738 -0.135 0.000 1.111 149 Q HN 0.726 nan 8.270 nan 0.000 0.513 150 G N 2.745 111.464 108.800 -0.134 0.000 2.189 150 G HA2 -0.345 3.604 3.960 -0.018 0.000 0.267 150 G HA3 -0.345 3.604 3.960 -0.018 0.000 0.267 150 G C 0.277 175.123 174.900 -0.090 0.000 0.975 150 G CA 0.997 46.035 45.100 -0.103 0.000 0.644 150 G HN 0.465 nan 8.290 nan 0.000 0.537 151 R N -2.599 117.832 120.500 -0.115 0.000 2.764 151 R HA 0.690 5.020 4.340 -0.018 0.000 0.276 151 R C -0.234 175.943 176.300 -0.205 0.000 1.021 151 R CA -0.905 55.122 56.100 -0.121 0.000 0.870 151 R CB 0.114 30.366 30.300 -0.079 0.000 1.293 151 R HN 0.191 nan 8.270 nan 0.000 0.469 152 L N -0.164 120.878 121.223 -0.302 0.000 2.966 152 L HA 0.303 4.632 4.340 -0.018 0.000 0.262 152 L C -0.720 175.907 176.870 -0.406 0.000 1.165 152 L CA -0.077 54.421 54.840 -0.571 0.000 0.978 152 L CB 0.449 41.682 42.059 -1.377 0.000 1.337 152 L HN 0.738 nan 8.230 nan 0.000 0.563 153 D N -3.229 117.079 120.400 -0.152 0.000 2.414 153 D HA 0.234 4.863 4.640 -0.018 0.000 0.241 153 D C -0.030 176.246 176.300 -0.040 0.000 1.008 153 D CA -0.681 53.316 54.000 -0.005 0.000 1.001 153 D CB 0.508 41.373 40.800 0.109 0.000 1.277 153 D HN -0.171 nan 8.370 nan 0.000 0.538 154 N N -0.484 118.197 118.700 -0.031 0.000 2.705 154 N HA -0.154 4.575 4.740 -0.018 0.000 0.255 154 N C -1.091 174.379 175.510 -0.067 0.000 1.008 154 N CA 0.595 53.613 53.050 -0.052 0.000 0.742 154 N CB -0.964 37.514 38.487 -0.015 0.000 0.906 154 N HN 0.497 nan 8.380 nan 0.000 0.541 155 L N 0.092 121.235 121.223 -0.135 0.000 2.341 155 L HA 0.405 4.734 4.340 -0.018 0.000 0.267 155 L C 0.480 177.222 176.870 -0.214 0.000 1.009 155 L CA -0.760 54.012 54.840 -0.113 0.000 0.819 155 L CB 1.854 43.824 42.059 -0.148 0.000 1.323 155 L HN 0.142 nan 8.230 nan 0.000 0.425 156 H N 1.843 120.849 119.070 -0.106 0.000 2.556 156 H HA 0.393 4.938 4.556 -0.018 0.000 0.310 156 H C -1.039 174.269 175.328 -0.033 0.000 1.057 156 H CA -0.425 55.615 56.048 -0.015 0.000 1.264 156 H CB 1.963 31.819 29.762 0.156 0.000 1.404 156 H HN 0.149 nan 8.280 nan 0.000 0.462 157 V N 2.754 122.615 119.914 -0.089 0.000 2.448 157 V HA 0.471 4.580 4.120 -0.018 0.000 0.295 157 V C 0.050 176.234 176.094 0.150 0.000 1.025 157 V CA -0.833 61.436 62.300 -0.052 0.000 0.859 157 V CB 1.507 33.173 31.823 -0.262 0.000 0.988 157 V HN 0.848 nan 8.190 nan 0.000 0.431 158 A N 6.194 129.143 122.820 0.214 0.000 2.318 158 A HA 0.928 5.237 4.320 -0.018 0.000 0.324 158 A C -0.591 177.167 177.584 0.289 0.000 1.170 158 A CA -0.553 51.640 52.037 0.259 0.000 0.810 158 A CB 0.968 20.060 19.000 0.154 0.000 1.198 158 A HN 0.822 nan 8.150 nan 0.000 0.484 159 M N 2.582 122.399 119.600 0.362 0.000 2.311 159 M HA 0.527 4.996 4.480 -0.018 0.000 0.325 159 M C -1.134 175.378 176.300 0.354 0.000 1.061 159 M CA -0.452 55.087 55.300 0.400 0.000 0.957 159 M CB 2.186 35.067 32.600 0.468 0.000 1.646 159 M HN 0.380 nan 8.290 nan 0.000 0.434 160 V N 2.251 122.321 119.914 0.260 0.000 2.709 160 V HA 0.985 5.094 4.120 -0.018 0.000 0.308 160 V C 0.305 176.437 176.094 0.063 0.000 1.062 160 V CA -0.052 62.371 62.300 0.205 0.000 0.901 160 V CB 1.435 33.394 31.823 0.226 0.000 1.003 160 V HN 1.109 nan 8.190 nan 0.000 0.425 161 G N 3.436 112.186 108.800 -0.083 0.000 2.456 161 G HA2 -0.100 3.849 3.960 -0.018 0.000 0.204 161 G HA3 -0.100 3.849 3.960 -0.018 0.000 0.204 161 G C -0.761 174.012 174.900 -0.212 0.000 1.193 161 G CA 0.030 44.994 45.100 -0.227 0.000 1.220 161 G HN 0.741 nan 8.290 nan 0.000 0.565 162 D N 2.043 122.371 120.400 -0.121 0.000 2.483 162 D HA 0.407 5.036 4.640 -0.018 0.000 0.220 162 D C 1.684 177.957 176.300 -0.046 0.000 1.173 162 D CA -0.273 53.691 54.000 -0.059 0.000 0.964 162 D CB -0.092 40.711 40.800 0.005 0.000 1.046 162 D HN 0.397 nan 8.370 nan 0.000 0.517 163 L N 2.531 123.717 121.223 -0.061 0.000 2.599 163 L HA 0.096 4.425 4.340 -0.018 0.000 0.230 163 L C 2.220 179.069 176.870 -0.035 0.000 1.141 163 L CA 0.077 54.873 54.840 -0.073 0.000 0.877 163 L CB -0.005 41.982 42.059 -0.119 0.000 1.009 163 L HN 0.210 nan 8.230 nan 0.000 0.447 164 K N 0.577 120.928 120.400 -0.082 0.000 2.056 164 K HA -0.046 4.263 4.320 -0.018 0.000 0.205 164 K C 1.470 177.908 176.600 -0.269 0.000 1.035 164 K CA 0.950 57.089 56.287 -0.247 0.000 0.955 164 K CB -0.004 32.239 32.500 -0.428 0.000 0.769 164 K HN 0.122 nan 8.250 nan 0.000 0.447 165 Y N 0.250 120.570 120.300 0.034 0.000 2.471 165 Y HA 0.239 4.778 4.550 -0.020 0.000 0.286 165 Y C 0.907 176.778 175.900 -0.048 0.000 1.188 165 Y CA -0.106 58.012 58.100 0.031 0.000 1.286 165 Y CB 0.461 38.930 38.460 0.015 0.000 1.072 165 Y HN 0.088 nan 8.280 nan 0.000 0.517 166 G N 0.525 109.266 108.800 -0.098 0.000 2.770 166 G HA2 0.339 4.288 3.960 -0.018 0.000 0.307 166 G HA3 0.339 4.288 3.960 -0.018 0.000 0.307 166 G C 1.205 175.746 174.900 -0.598 0.000 0.863 166 G CA 0.054 45.010 45.100 -0.239 0.000 1.595 166 G HN 0.433 nan 8.290 nan 0.000 0.496 167 R N 0.912 121.220 120.500 -0.320 0.000 2.139 167 R HA -0.167 4.163 4.340 -0.018 0.000 0.243 167 R C 2.656 178.850 176.300 -0.176 0.000 1.145 167 R CA 2.527 58.479 56.100 -0.246 0.000 0.976 167 R CB -1.488 28.828 30.300 0.027 0.000 0.866 167 R HN 0.769 nan 8.270 nan 0.000 0.449 168 T N -1.855 112.643 114.554 -0.093 0.000 2.788 168 T HA -0.119 4.220 4.350 -0.018 0.000 0.268 168 T C 2.034 176.681 174.700 -0.088 0.000 1.044 168 T CA 1.642 63.734 62.100 -0.012 0.000 1.139 168 T CB -0.468 68.463 68.868 0.105 0.000 0.867 168 T HN 0.202 nan 8.240 nan 0.000 0.454 169 V N 1.657 121.479 119.914 -0.154 0.000 2.343 169 V HA -0.178 3.931 4.120 -0.018 0.000 0.247 169 V C 2.529 178.568 176.094 -0.093 0.000 1.051 169 V CA 2.127 64.332 62.300 -0.158 0.000 1.036 169 V CB -1.043 30.712 31.823 -0.114 0.000 0.654 169 V HN 0.702 nan 8.190 nan 0.000 0.451 170 H N -0.612 118.389 119.070 -0.116 0.000 2.265 170 H HA -0.189 4.356 4.556 -0.017 0.000 0.295 170 H C 2.700 177.972 175.328 -0.093 0.000 1.084 170 H CA 1.560 57.521 56.048 -0.145 0.000 1.261 170 H CB -0.190 29.518 29.762 -0.089 0.000 1.360 170 H HN 0.334 nan 8.280 nan 0.000 0.487 171 S N 0.321 116.075 115.700 0.090 0.000 2.359 171 S HA -0.140 4.319 4.470 -0.018 0.000 0.224 171 S C 2.109 176.726 174.600 0.028 0.000 1.035 171 S CA 1.013 59.250 58.200 0.062 0.000 1.018 171 S CB -0.312 62.928 63.200 0.066 0.000 0.876 171 S HN 0.184 nan 8.310 nan 0.000 0.448 172 L N 1.504 122.710 121.223 -0.029 0.000 2.046 172 L HA -0.079 4.250 4.340 -0.018 0.000 0.208 172 L C 2.314 179.197 176.870 0.021 0.000 1.077 172 L CA 2.176 56.983 54.840 -0.054 0.000 0.747 172 L CB -1.442 40.459 42.059 -0.263 0.000 0.896 172 L HN 0.266 nan 8.230 nan 0.000 0.432 173 T N -0.900 113.643 114.554 -0.019 0.000 2.708 173 T HA -0.221 4.118 4.350 -0.018 0.000 0.266 173 T C 1.823 176.488 174.700 -0.059 0.000 1.037 173 T CA 1.695 63.745 62.100 -0.083 0.000 1.146 173 T CB -0.210 68.505 68.868 -0.256 0.000 0.865 173 T HN 0.453 nan 8.240 nan 0.000 0.435 174 Q N 0.519 120.300 119.800 -0.032 0.000 2.030 174 Q HA -0.101 4.228 4.340 -0.018 0.000 0.204 174 Q C 2.787 178.833 176.000 0.076 0.000 0.986 174 Q CA 1.584 57.391 55.803 0.007 0.000 0.843 174 Q CB -0.379 28.377 28.738 0.030 0.000 0.904 174 Q HN 0.567 nan 8.270 nan 0.000 0.420 175 A N 0.842 123.727 122.820 0.109 0.000 1.865 175 A HA -0.195 4.114 4.320 -0.018 0.000 0.217 175 A C 2.088 179.855 177.584 0.305 0.000 1.191 175 A CA 1.320 53.465 52.037 0.181 0.000 0.623 175 A CB -0.876 18.227 19.000 0.172 0.000 0.826 175 A HN 0.327 nan 8.150 nan 0.000 0.444 176 L N -0.736 120.660 121.223 0.289 0.000 2.127 176 L HA -0.231 4.098 4.340 -0.018 0.000 0.211 176 L C 3.008 180.149 176.870 0.453 0.000 1.089 176 L CA 1.008 56.080 54.840 0.387 0.000 0.757 176 L CB -0.463 41.842 42.059 0.409 0.000 0.899 176 L HN 0.460 nan 8.230 nan 0.000 0.434 177 A N -0.203 122.811 122.820 0.324 0.000 2.019 177 A HA -0.198 4.111 4.320 -0.018 0.000 0.219 177 A C 2.219 179.904 177.584 0.169 0.000 1.164 177 A CA 1.350 53.527 52.037 0.234 0.000 0.644 177 A CB -0.325 18.727 19.000 0.086 0.000 0.805 177 A HN 0.333 nan 8.150 nan 0.000 0.449 178 K N -1.420 119.063 120.400 0.139 0.000 2.442 178 K HA -0.006 4.303 4.320 -0.018 0.000 0.198 178 K C -0.529 175.950 176.600 -0.202 0.000 1.044 178 K CA 0.385 56.635 56.287 -0.061 0.000 0.948 178 K CB -0.142 32.260 32.500 -0.165 0.000 0.762 178 K HN 0.501 nan 8.250 nan 0.000 0.472 179 F N 0.856 120.846 119.950 0.066 0.000 2.457 179 F HA 0.189 4.705 4.527 -0.018 0.000 0.330 179 F C 0.674 176.501 175.800 0.044 0.000 1.069 179 F CA -1.241 56.788 58.000 0.049 0.000 1.009 179 F CB 0.660 39.684 39.000 0.040 0.000 1.276 179 F HN -0.179 nan 8.300 nan 0.000 0.492 180 D N -0.392 120.143 120.400 0.225 0.000 2.294 180 D HA 0.392 5.021 4.640 -0.018 0.000 0.250 180 D C 0.995 177.348 176.300 0.087 0.000 1.058 180 D CA 0.459 54.532 54.000 0.122 0.000 0.950 180 D CB 1.264 42.110 40.800 0.077 0.000 1.158 180 D HN 0.751 nan 8.370 nan 0.000 0.453 181 G N 1.049 109.875 108.800 0.043 0.000 2.166 181 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.260 181 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.260 181 G C 0.241 175.098 174.900 -0.072 0.000 0.986 181 G CA -0.093 45.002 45.100 -0.008 0.000 0.683 181 G HN 0.471 nan 8.290 nan 0.000 0.527 182 N N -0.068 118.598 118.700 -0.057 0.000 2.525 182 N HA 0.537 5.266 4.740 -0.018 0.000 0.271 182 N C 0.310 175.656 175.510 -0.273 0.000 1.194 182 N CA -0.037 52.888 53.050 -0.209 0.000 0.964 182 N CB 1.215 39.579 38.487 -0.205 0.000 1.126 182 N HN 0.588 nan 8.380 nan 0.000 0.452 183 R N 1.233 121.401 120.500 -0.553 0.000 2.532 183 R HA 0.438 4.767 4.340 -0.018 0.000 0.297 183 R C -1.616 174.213 176.300 -0.784 0.000 0.984 183 R CA -0.414 55.359 56.100 -0.544 0.000 0.884 183 R CB 0.465 30.363 30.300 -0.671 0.000 1.182 183 R HN 0.305 nan 8.270 nan 0.000 0.442 184 F N 3.545 123.186 119.950 -0.515 0.000 2.470 184 F HA 0.497 5.015 4.527 -0.016 0.000 0.329 184 F C -0.669 174.563 175.800 -0.947 0.000 1.072 184 F CA -0.496 57.113 58.000 -0.652 0.000 0.989 184 F CB 1.475 40.073 39.000 -0.670 0.000 1.193 184 F HN 0.378 nan 8.300 nan 0.000 0.481 185 Y N 1.787 121.922 120.300 -0.275 0.000 2.338 185 Y HA 0.527 5.066 4.550 -0.018 0.000 0.333 185 Y C -1.203 174.606 175.900 -0.153 0.000 0.968 185 Y CA -1.144 56.887 58.100 -0.115 0.000 1.123 185 Y CB 1.053 39.513 38.460 -0.000 0.000 1.165 185 Y HN 0.277 nan 8.280 nan 0.000 0.452 186 F N 4.222 124.453 119.950 0.469 0.000 2.411 186 F HA 0.573 5.091 4.527 -0.016 0.000 0.352 186 F C -0.511 175.487 175.800 0.330 0.000 1.123 186 F CA -1.549 56.635 58.000 0.307 0.000 1.044 186 F CB 1.014 40.108 39.000 0.157 0.000 1.135 186 F HN 0.264 nan 8.300 nan 0.000 0.461 187 I N 3.670 124.529 120.570 0.482 0.000 2.502 187 I HA 0.649 4.808 4.170 -0.018 0.000 0.276 187 I C -0.254 176.129 176.117 0.443 0.000 1.057 187 I CA -0.094 61.490 61.300 0.474 0.000 1.163 187 I CB 0.845 39.111 38.000 0.442 0.000 1.288 187 I HN 0.652 nan 8.210 nan 0.000 0.479 188 A N 6.479 129.513 122.820 0.357 0.000 2.539 188 A HA 0.969 5.278 4.320 -0.018 0.000 0.296 188 A C -2.888 174.800 177.584 0.173 0.000 1.073 188 A CA -1.559 50.523 52.037 0.076 0.000 0.700 188 A CB 1.353 20.365 19.000 0.022 0.000 1.296 188 A HN 0.278 nan 8.150 nan 0.000 0.405 189 P HA 0.211 nan 4.420 nan 0.000 0.269 189 P C -0.337 177.023 177.300 0.099 0.000 1.215 189 P CA 0.078 63.269 63.100 0.152 0.000 0.780 189 P CB 0.479 32.210 31.700 0.052 0.000 0.898 190 D N 1.528 121.996 120.400 0.114 0.000 2.190 190 D HA -0.184 4.446 4.640 -0.018 0.000 0.200 190 D C 1.780 178.109 176.300 0.049 0.000 0.992 190 D CA 1.923 55.970 54.000 0.078 0.000 0.854 190 D CB -0.641 40.205 40.800 0.077 0.000 0.936 190 D HN 0.408 nan 8.370 nan 0.000 0.462 191 A N -0.186 122.668 122.820 0.056 0.000 2.119 191 A HA 0.086 4.395 4.320 -0.018 0.000 0.216 191 A C 1.549 179.171 177.584 0.064 0.000 1.152 191 A CA 0.512 52.586 52.037 0.061 0.000 0.708 191 A CB -0.187 18.858 19.000 0.075 0.000 0.805 191 A HN 0.256 nan 8.150 nan 0.000 0.460 192 L N -0.426 120.815 121.223 0.030 0.000 3.066 192 L HA 0.356 4.685 4.340 -0.018 0.000 0.265 192 L C 0.885 177.718 176.870 -0.061 0.000 1.232 192 L CA -0.446 54.397 54.840 0.004 0.000 1.031 192 L CB -0.035 42.024 42.059 -0.000 0.000 1.379 192 L HN 0.295 nan 8.230 nan 0.000 0.563 193 A N 0.633 123.414 122.820 -0.066 0.000 2.448 193 A HA 0.212 4.521 4.320 -0.018 0.000 0.239 193 A C 0.254 177.710 177.584 -0.214 0.000 1.080 193 A CA -0.281 51.694 52.037 -0.103 0.000 0.779 193 A CB 0.176 19.133 19.000 -0.073 0.000 1.026 193 A HN 0.289 nan 8.150 nan 0.000 0.499 194 M N 2.311 121.716 119.600 -0.325 0.000 2.252 194 M HA 0.241 4.710 4.480 -0.018 0.000 0.348 194 M C -2.116 173.863 176.300 -0.536 0.000 1.334 194 M CA -1.610 53.362 55.300 -0.545 0.000 1.071 194 M CB -0.103 31.867 32.600 -1.051 0.000 1.763 194 M HN 0.338 nan 8.290 nan 0.000 0.452 195 P HA 0.014 nan 4.420 nan 0.000 0.268 195 P C -0.325 176.636 177.300 -0.564 0.000 1.204 195 P CA 0.008 62.776 63.100 -0.553 0.000 0.768 195 P CB 0.559 31.847 31.700 -0.687 0.000 0.842 196 Q N 4.114 123.716 119.800 -0.330 0.000 2.112 196 Q HA -0.250 4.079 4.340 -0.018 0.000 0.206 196 Q C 1.901 177.760 176.000 -0.236 0.000 0.987 196 Q CA 2.173 57.828 55.803 -0.246 0.000 0.858 196 Q CB -1.273 27.398 28.738 -0.111 0.000 0.905 196 Q HN 0.628 nan 8.270 nan 0.000 0.420 197 Y N -1.051 119.110 120.300 -0.232 0.000 2.207 197 Y HA -0.177 4.367 4.550 -0.010 0.000 0.287 197 Y C 1.662 177.417 175.900 -0.242 0.000 1.156 197 Y CA 1.191 59.167 58.100 -0.206 0.000 1.182 197 Y CB -0.532 37.818 38.460 -0.184 0.000 0.979 197 Y HN 0.098 nan 8.280 nan 0.000 0.521 198 I N 0.993 121.005 120.570 -0.930 0.000 2.179 198 I HA -0.266 3.893 4.170 -0.018 0.000 0.242 198 I C 2.582 178.383 176.117 -0.528 0.000 1.088 198 I CA 1.310 62.150 61.300 -0.767 0.000 1.357 198 I CB -1.249 36.187 38.000 -0.941 0.000 1.051 198 I HN 0.408 nan 8.210 nan 0.000 0.409 199 L N 0.414 121.278 121.223 -0.598 0.000 1.990 199 L HA -0.287 4.042 4.340 -0.018 0.000 0.213 199 L C 2.354 179.105 176.870 -0.199 0.000 1.072 199 L CA 1.711 56.205 54.840 -0.577 0.000 0.755 199 L CB -0.962 40.748 42.059 -0.581 0.000 0.889 199 L HN 0.286 nan 8.230 nan 0.000 0.432 200 D N -0.177 120.149 120.400 -0.123 0.000 2.133 200 D HA -0.256 4.373 4.640 -0.018 0.000 0.195 200 D C 2.161 178.462 176.300 0.002 0.000 0.997 200 D CA 1.601 55.595 54.000 -0.010 0.000 0.840 200 D CB -0.173 40.631 40.800 0.006 0.000 0.947 200 D HN 0.343 nan 8.370 nan 0.000 0.452 201 M N 0.634 120.211 119.600 -0.038 0.000 2.213 201 M HA -0.142 4.327 4.480 -0.018 0.000 0.263 201 M C 2.033 178.332 176.300 -0.002 0.000 1.062 201 M CA 1.057 56.347 55.300 -0.018 0.000 1.105 201 M CB -0.167 32.417 32.600 -0.025 0.000 1.385 201 M HN -0.007 nan 8.290 nan 0.000 0.417 202 L N 0.191 121.401 121.223 -0.022 0.000 2.093 202 L HA -0.234 4.095 4.340 -0.018 0.000 0.208 202 L C 2.092 179.056 176.870 0.156 0.000 1.085 202 L CA 1.129 56.008 54.840 0.065 0.000 0.755 202 L CB -0.898 41.210 42.059 0.082 0.000 0.904 202 L HN 0.269 nan 8.230 nan 0.000 0.435 203 D N 0.212 120.713 120.400 0.169 0.000 2.078 203 D HA -0.187 4.442 4.640 -0.018 0.000 0.193 203 D C 2.029 178.384 176.300 0.092 0.000 0.990 203 D CA 1.162 55.261 54.000 0.165 0.000 0.827 203 D CB -0.219 40.682 40.800 0.167 0.000 0.975 203 D HN 0.341 nan 8.370 nan 0.000 0.451 204 E N 0.511 120.750 120.200 0.066 0.000 2.169 204 E HA -0.227 4.112 4.350 -0.018 0.000 0.202 204 E C 1.621 178.246 176.600 0.043 0.000 1.016 204 E CA 1.176 57.602 56.400 0.043 0.000 0.817 204 E CB -0.089 29.629 29.700 0.030 0.000 0.736 204 E HN 0.316 nan 8.360 nan 0.000 0.462 205 K N -0.994 119.438 120.400 0.054 0.000 2.404 205 K HA 0.120 4.429 4.320 -0.018 0.000 0.194 205 K C 0.973 177.609 176.600 0.060 0.000 1.023 205 K CA 0.443 56.762 56.287 0.053 0.000 1.094 205 K CB 0.911 33.445 32.500 0.057 0.000 0.841 205 K HN 0.229 nan 8.250 nan 0.000 0.523 206 G N 2.125 110.966 108.800 0.068 0.000 2.143 206 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.248 206 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.248 206 G C 0.055 174.998 174.900 0.071 0.000 0.991 206 G CA -0.200 44.934 45.100 0.057 0.000 0.689 206 G HN 0.246 nan 8.290 nan 0.000 0.522 207 I N 1.575 122.220 120.570 0.125 0.000 2.452 207 I HA 0.450 4.609 4.170 -0.018 0.000 0.287 207 I C 1.163 177.396 176.117 0.194 0.000 1.079 207 I CA 0.142 61.543 61.300 0.168 0.000 1.387 207 I CB 1.185 39.333 38.000 0.247 0.000 1.404 207 I HN 0.336 nan 8.210 nan 0.000 0.522 208 A N 9.048 131.913 122.820 0.075 0.000 2.450 208 A HA 0.452 4.761 4.320 -0.018 0.000 0.255 208 A C -0.525 177.080 177.584 0.036 0.000 1.096 208 A CA -0.251 51.758 52.037 -0.047 0.000 0.778 208 A CB 0.216 19.148 19.000 -0.114 0.000 1.031 208 A HN 0.865 nan 8.150 nan 0.000 0.494 209 W N 0.726 121.989 121.300 -0.061 0.000 3.047 209 W HA 0.732 5.382 4.660 -0.017 0.000 0.341 209 W C -0.886 175.596 176.519 -0.061 0.000 1.225 209 W CA -0.382 56.896 57.345 -0.113 0.000 1.150 209 W CB 0.920 30.389 29.460 0.015 0.000 1.470 209 W HN 1.251 nan 8.180 nan 0.000 0.578 210 S N 0.472 116.346 115.700 0.289 0.000 2.565 210 S HA 0.653 5.112 4.470 -0.018 0.000 0.274 210 S C -1.434 173.326 174.600 0.267 0.000 1.144 210 S CA -1.042 57.265 58.200 0.179 0.000 0.849 210 S CB 1.527 64.761 63.200 0.056 0.000 1.103 210 S HN 0.557 nan 8.310 nan 0.000 0.455 211 L N 2.775 124.048 121.223 0.085 0.000 2.334 211 L HA 0.682 5.011 4.340 -0.018 0.000 0.275 211 L C -0.093 176.561 176.870 -0.359 0.000 1.036 211 L CA -0.741 54.159 54.840 0.100 0.000 0.807 211 L CB 0.948 43.140 42.059 0.222 0.000 1.231 211 L HN 0.710 nan 8.230 nan 0.000 0.438 212 H N 0.567 119.782 119.070 0.241 0.000 2.895 212 H HA 0.255 4.800 4.556 -0.018 0.000 0.373 212 H C -0.202 175.217 175.328 0.152 0.000 1.174 212 H CA -0.663 55.486 56.048 0.169 0.000 1.144 212 H CB 2.352 32.200 29.762 0.144 0.000 1.793 212 H HN 0.529 nan 8.280 nan 0.000 0.551 213 S N 0.803 116.619 115.700 0.193 0.000 2.501 213 S HA 0.009 4.468 4.470 -0.018 0.000 0.220 213 S C 0.771 175.349 174.600 -0.037 0.000 0.997 213 S CA 0.355 58.607 58.200 0.088 0.000 0.919 213 S CB 0.239 63.468 63.200 0.047 0.000 0.778 213 S HN 0.683 nan 8.310 nan 0.000 0.523 214 S N -0.547 115.160 115.700 0.012 0.000 2.564 214 S HA 0.566 5.025 4.470 -0.018 0.000 0.274 214 S C 0.505 175.094 174.600 -0.019 0.000 1.124 214 S CA -0.778 57.379 58.200 -0.072 0.000 0.869 214 S CB 0.808 63.968 63.200 -0.066 0.000 1.105 214 S HN 0.052 nan 8.310 nan 0.000 0.472 215 I N 1.539 122.086 120.570 -0.038 0.000 2.315 215 I HA -0.139 4.020 4.170 -0.018 0.000 0.248 215 I C 2.439 178.504 176.117 -0.087 0.000 1.117 215 I CA 1.316 62.595 61.300 -0.034 0.000 1.404 215 I CB -0.427 37.569 38.000 -0.007 0.000 1.071 215 I HN 0.801 nan 8.210 nan 0.000 0.419 216 E N 1.199 121.362 120.200 -0.062 0.000 2.130 216 E HA -0.296 4.043 4.350 -0.018 0.000 0.196 216 E C 1.857 178.400 176.600 -0.094 0.000 0.998 216 E CA 1.717 58.084 56.400 -0.055 0.000 0.806 216 E CB -0.442 29.259 29.700 0.000 0.000 0.738 216 E HN 0.677 nan 8.360 nan 0.000 0.459 217 E N 1.023 121.166 120.200 -0.096 0.000 2.204 217 E HA -0.135 4.204 4.350 -0.018 0.000 0.195 217 E C 2.086 178.538 176.600 -0.247 0.000 0.990 217 E CA 1.567 57.898 56.400 -0.114 0.000 0.821 217 E CB -0.152 29.537 29.700 -0.017 0.000 0.750 217 E HN 0.376 nan 8.360 nan 0.000 0.477 218 V N -2.679 117.013 119.914 -0.370 0.000 3.605 218 V HA 0.156 4.265 4.120 -0.018 0.000 0.284 218 V C 2.013 177.843 176.094 -0.440 0.000 1.386 218 V CA 0.160 62.125 62.300 -0.559 0.000 1.053 218 V CB 0.376 31.645 31.823 -0.923 0.000 0.857 218 V HN 0.013 nan 8.190 nan 0.000 0.436 219 M N 3.032 122.445 119.600 -0.312 0.000 2.116 219 M HA -0.180 4.289 4.480 -0.018 0.000 0.255 219 M C 1.982 178.104 176.300 -0.296 0.000 1.075 219 M CA 2.611 57.742 55.300 -0.281 0.000 1.087 219 M CB -0.761 31.689 32.600 -0.250 0.000 1.340 219 M HN 0.500 nan 8.290 nan 0.000 0.402 220 A N -1.485 121.165 122.820 -0.284 0.000 2.168 220 A HA -0.081 4.228 4.320 -0.018 0.000 0.215 220 A C 1.815 179.234 177.584 -0.276 0.000 1.152 220 A CA 1.601 53.485 52.037 -0.255 0.000 0.716 220 A CB -0.639 18.237 19.000 -0.207 0.000 0.794 220 A HN 0.700 nan 8.150 nan 0.000 0.465 221 E N -0.360 119.631 120.200 -0.349 0.000 2.340 221 E HA 0.104 4.443 4.350 -0.018 0.000 0.198 221 E C 0.589 176.950 176.600 -0.398 0.000 0.961 221 E CA 0.319 56.459 56.400 -0.433 0.000 0.905 221 E CB 0.227 29.658 29.700 -0.449 0.000 0.884 221 E HN 0.481 nan 8.360 nan 0.000 0.491 222 V N 0.459 120.192 119.914 -0.302 0.000 2.585 222 V HA 0.032 4.141 4.120 -0.018 0.000 0.296 222 V C 0.302 176.337 176.094 -0.098 0.000 1.035 222 V CA 0.049 62.262 62.300 -0.146 0.000 1.084 222 V CB 1.169 32.900 31.823 -0.153 0.000 0.953 222 V HN -0.034 nan 8.190 nan 0.000 0.483 223 D N 3.444 123.833 120.400 -0.017 0.000 2.262 223 D HA 0.236 4.865 4.640 -0.018 0.000 0.212 223 D C 0.408 176.691 176.300 -0.028 0.000 0.964 223 D CA 1.080 55.060 54.000 -0.032 0.000 0.875 223 D CB 0.536 41.330 40.800 -0.010 0.000 0.996 223 D HN 0.490 nan 8.370 nan 0.000 0.497 224 I N 1.720 122.295 120.570 0.007 0.000 2.466 224 I HA 0.205 4.364 4.170 -0.018 0.000 0.289 224 I C -0.817 175.352 176.117 0.088 0.000 1.026 224 I CA -0.805 60.522 61.300 0.046 0.000 1.078 224 I CB 2.289 40.325 38.000 0.061 0.000 1.249 224 I HN -0.168 nan 8.210 nan 0.000 0.429 225 L N 8.419 129.704 121.223 0.104 0.000 2.313 225 L HA 0.387 4.716 4.340 -0.018 0.000 0.273 225 L C -1.307 175.670 176.870 0.178 0.000 1.028 225 L CA -0.483 54.430 54.840 0.121 0.000 0.871 225 L CB 0.656 42.751 42.059 0.060 0.000 1.242 225 L HN 0.398 nan 8.230 nan 0.000 0.434 226 Y N 5.844 126.200 120.300 0.093 0.000 2.477 226 Y HA 0.522 5.061 4.550 -0.018 0.000 0.349 226 Y C -0.225 175.695 175.900 0.034 0.000 0.977 226 Y CA -0.529 57.618 58.100 0.079 0.000 1.214 226 Y CB 0.642 39.159 38.460 0.096 0.000 1.124 226 Y HN 0.466 nan 8.280 nan 0.000 0.521 227 M N 4.862 124.313 119.600 -0.249 0.000 2.367 227 M HA 0.409 4.879 4.480 -0.018 0.000 0.339 227 M C 0.036 175.969 176.300 -0.610 0.000 1.177 227 M CA -0.356 54.797 55.300 -0.245 0.000 1.068 227 M CB 1.436 33.971 32.600 -0.108 0.000 1.602 227 M HN 0.684 nan 8.290 nan 0.000 0.457 228 T N -1.369 112.958 114.554 -0.378 0.000 2.864 228 T HA 1.012 5.351 4.350 -0.018 0.000 0.299 228 T C -0.248 174.355 174.700 -0.161 0.000 1.166 228 T CA -0.046 61.817 62.100 -0.394 0.000 1.007 228 T CB 2.326 71.106 68.868 -0.146 0.000 1.219 228 T HN 1.340 nan 8.240 nan 0.000 0.506 248 V N 3.777 123.790 119.914 0.166 0.000 2.406 248 V HA 0.383 4.492 4.120 -0.018 0.000 0.272 248 V C -0.065 176.076 176.094 0.078 0.000 1.043 248 V CA -0.583 61.781 62.300 0.105 0.000 0.915 248 V CB 1.675 33.541 31.823 0.073 0.000 0.988 248 V HN 0.453 nan 8.190 nan 0.000 0.466 249 L N 8.303 129.572 121.223 0.076 0.000 2.290 249 L HA 0.562 4.891 4.340 -0.018 0.000 0.284 249 L C 0.248 177.151 176.870 0.056 0.000 1.078 249 L CA 0.426 55.304 54.840 0.064 0.000 0.815 249 L CB 0.410 42.509 42.059 0.067 0.000 1.162 249 L HN 0.688 nan 8.230 nan 0.000 0.435 250 R N 3.913 124.446 120.500 0.054 0.000 2.837 250 R HA 0.711 5.040 4.340 -0.018 0.000 0.271 250 R C 0.571 176.912 176.300 0.068 0.000 0.993 250 R CA -0.398 55.736 56.100 0.058 0.000 0.931 250 R CB 0.990 31.317 30.300 0.045 0.000 1.206 250 R HN 0.592 nan 8.270 nan 0.000 0.474 251 A N 1.145 124.011 122.820 0.077 0.000 1.948 251 A HA -0.245 4.064 4.320 -0.018 0.000 0.220 251 A C 2.123 179.761 177.584 0.089 0.000 1.177 251 A CA 2.303 54.395 52.037 0.091 0.000 0.636 251 A CB -0.874 18.180 19.000 0.089 0.000 0.815 251 A HN 0.881 nan 8.150 nan 0.000 0.449 252 S N 0.407 116.149 115.700 0.070 0.000 2.400 252 S HA -0.219 4.240 4.470 -0.018 0.000 0.232 252 S C 1.330 176.014 174.600 0.141 0.000 1.025 252 S CA 1.488 59.730 58.200 0.069 0.000 0.993 252 S CB -0.635 62.575 63.200 0.018 0.000 0.808 252 S HN 0.574 nan 8.310 nan 0.000 0.478 253 D N 2.007 122.470 120.400 0.105 0.000 2.265 253 D HA -0.019 4.610 4.640 -0.018 0.000 0.208 253 D C 1.590 177.938 176.300 0.079 0.000 0.977 253 D CA 0.909 54.974 54.000 0.108 0.000 0.871 253 D CB -0.299 40.525 40.800 0.040 0.000 0.925 253 D HN 0.492 nan 8.370 nan 0.000 0.485 254 L N 1.255 122.507 121.223 0.050 0.000 2.591 254 L HA 0.016 4.345 4.340 -0.018 0.000 0.228 254 L C 2.243 179.057 176.870 -0.095 0.000 1.133 254 L CA -0.066 54.722 54.840 -0.085 0.000 0.880 254 L CB -0.603 41.400 42.059 -0.094 0.000 1.033 254 L HN 0.123 nan 8.230 nan 0.000 0.450 255 H N 1.464 120.514 119.070 -0.034 0.000 2.357 255 H HA -0.202 4.343 4.556 -0.018 0.000 0.296 255 H C 1.138 176.447 175.328 -0.031 0.000 1.108 255 H CA 2.009 58.047 56.048 -0.017 0.000 1.273 255 H CB -0.652 29.101 29.762 -0.014 0.000 1.367 255 H HN 0.538 nan 8.280 nan 0.000 0.498 256 N N 1.428 119.639 118.700 -0.814 0.000 2.270 256 N HA 0.223 4.952 4.740 -0.018 0.000 0.198 256 N C 0.392 175.710 175.510 -0.319 0.000 1.117 256 N CA 0.299 53.054 53.050 -0.491 0.000 0.845 256 N CB -0.053 38.102 38.487 -0.553 0.000 0.980 256 N HN 0.522 nan 8.380 nan 0.000 0.486 257 A N 1.002 123.634 122.820 -0.313 0.000 2.507 257 A HA 0.127 4.436 4.320 -0.018 0.000 0.235 257 A C 0.368 177.848 177.584 -0.174 0.000 1.070 257 A CA -0.176 51.672 52.037 -0.315 0.000 0.768 257 A CB 0.226 18.866 19.000 -0.599 0.000 1.011 257 A HN 0.320 nan 8.150 nan 0.000 0.502 258 K N 0.870 121.178 120.400 -0.154 0.000 2.326 258 K HA 0.297 4.606 4.320 -0.018 0.000 0.275 258 K C 1.392 178.007 176.600 0.026 0.000 1.018 258 K CA 0.343 56.582 56.287 -0.080 0.000 0.962 258 K CB 0.760 33.198 32.500 -0.104 0.000 0.953 258 K HN 0.747 nan 8.250 nan 0.000 0.475 259 A N 3.130 125.961 122.820 0.017 0.000 1.948 259 A HA -0.230 4.079 4.320 -0.018 0.000 0.220 259 A C 1.560 179.145 177.584 0.003 0.000 1.177 259 A CA 2.077 54.132 52.037 0.030 0.000 0.636 259 A CB -0.554 18.433 19.000 -0.022 0.000 0.815 259 A HN 0.945 nan 8.150 nan 0.000 0.449 260 N N -1.212 117.469 118.700 -0.031 0.000 2.412 260 N HA 0.010 4.739 4.740 -0.018 0.000 0.184 260 N C 0.782 176.253 175.510 -0.066 0.000 1.101 260 N CA 0.064 53.065 53.050 -0.082 0.000 0.881 260 N CB -0.268 38.160 38.487 -0.098 0.000 0.969 260 N HN 0.430 nan 8.380 nan 0.000 0.459 261 M N 1.878 121.487 119.600 0.015 0.000 2.251 261 M HA 0.037 4.506 4.480 -0.018 0.000 0.343 261 M C -0.699 175.655 176.300 0.090 0.000 1.245 261 M CA 0.671 55.979 55.300 0.013 0.000 1.061 261 M CB 0.408 32.958 32.600 -0.084 0.000 1.723 261 M HN -0.063 nan 8.290 nan 0.000 0.449 262 K N 4.272 124.671 120.400 -0.001 0.000 2.316 262 K HA 0.516 4.825 4.320 -0.018 0.000 0.251 262 K C -1.384 175.283 176.600 0.111 0.000 0.934 262 K CA -0.711 55.589 56.287 0.021 0.000 0.802 262 K CB 2.173 34.577 32.500 -0.159 0.000 1.171 262 K HN 0.541 nan 8.250 nan 0.000 0.426 263 V N 4.197 124.233 119.914 0.203 0.000 2.383 263 V HA 0.306 4.415 4.120 -0.018 0.000 0.275 263 V C -0.166 176.117 176.094 0.315 0.000 1.036 263 V CA -0.744 61.699 62.300 0.239 0.000 0.889 263 V CB 0.913 32.920 31.823 0.307 0.000 0.985 263 V HN 0.492 nan 8.190 nan 0.000 0.459 264 L N 4.599 125.950 121.223 0.213 0.000 2.322 264 L HA 0.718 5.047 4.340 -0.018 0.000 0.269 264 L C -0.307 176.496 176.870 -0.111 0.000 1.012 264 L CA -0.310 54.615 54.840 0.141 0.000 0.815 264 L CB 1.623 43.782 42.059 0.167 0.000 1.295 264 L HN 0.646 nan 8.230 nan 0.000 0.438 265 H N 2.450 121.366 119.070 -0.257 0.000 3.188 265 H HA 0.237 4.783 4.556 -0.018 0.000 0.325 265 H C -2.467 172.720 175.328 -0.234 0.000 1.033 265 H CA -1.270 54.540 56.048 -0.398 0.000 1.443 265 H CB 2.640 32.162 29.762 -0.401 0.000 1.968 265 H HN 0.290 nan 8.280 nan 0.000 0.449 266 P HA -0.035 nan 4.420 nan 0.000 0.222 266 P C -0.030 177.397 177.300 0.211 0.000 1.147 266 P CA 0.510 63.684 63.100 0.123 0.000 0.790 266 P CB 0.870 32.648 31.700 0.130 0.000 0.780 267 L N -2.984 118.473 121.223 0.390 0.000 0.585 267 L HA -0.108 4.221 4.340 -0.018 0.000 0.356 267 L C -2.262 174.694 176.870 0.143 0.000 1.004 267 L CA -0.881 54.042 54.840 0.139 0.000 1.223 267 L CB -1.930 40.162 42.059 0.055 0.000 0.012 267 L HN 0.047 nan 8.230 nan 0.000 0.091 268 P HA 0.429 nan 4.420 nan 0.000 0.276 268 P C -1.326 175.891 177.300 -0.138 0.000 1.252 268 P CA -0.596 62.496 63.100 -0.014 0.000 0.802 268 P CB 0.786 32.495 31.700 0.014 0.000 1.035 269 R N -0.213 120.092 120.500 -0.325 0.000 2.664 269 R HA 0.627 4.956 4.340 -0.018 0.000 0.286 269 R C -0.008 176.197 176.300 -0.158 0.000 0.967 269 R CA -0.898 54.947 56.100 -0.425 0.000 0.933 269 R CB 0.740 30.577 30.300 -0.772 0.000 1.146 269 R HN 0.108 nan 8.270 nan 0.000 0.468 270 V N 0.354 120.221 119.914 -0.078 0.000 3.149 270 V HA 0.089 4.198 4.120 -0.018 0.000 0.217 270 V C 0.400 176.479 176.094 -0.026 0.000 1.152 270 V CA 0.653 62.935 62.300 -0.030 0.000 1.286 270 V CB -0.033 31.791 31.823 0.003 0.000 1.179 270 V HN 0.834 nan 8.190 nan 0.000 0.509 271 D N -1.007 119.391 120.400 -0.003 0.000 2.479 271 D HA 0.018 4.648 4.640 -0.018 0.000 0.221 271 D C 2.007 178.320 176.300 0.021 0.000 1.104 271 D CA 0.299 54.306 54.000 0.011 0.000 0.849 271 D CB 0.183 41.000 40.800 0.028 0.000 1.072 271 D HN 0.509 nan 8.370 nan 0.000 0.502 272 E N 0.758 120.977 120.200 0.031 0.000 2.267 272 E HA -0.151 4.188 4.350 -0.018 0.000 0.197 272 E C 0.330 176.952 176.600 0.037 0.000 0.998 272 E CA 0.787 57.225 56.400 0.063 0.000 0.830 272 E CB 0.224 29.981 29.700 0.095 0.000 0.751 272 E HN 0.323 nan 8.360 nan 0.000 0.491 273 I N 1.218 121.767 120.570 -0.034 0.000 2.447 273 I HA 0.391 4.550 4.170 -0.018 0.000 0.287 273 I C -0.203 175.894 176.117 -0.035 0.000 1.023 273 I CA -1.040 60.221 61.300 -0.064 0.000 1.083 273 I CB 1.906 39.764 38.000 -0.237 0.000 1.245 273 I HN -0.028 nan 8.210 nan 0.000 0.434 274 A N 3.540 126.371 122.820 0.018 0.000 2.371 274 A HA 0.365 4.674 4.320 -0.018 0.000 0.257 274 A C 1.390 179.011 177.584 0.062 0.000 1.089 274 A CA -0.008 52.051 52.037 0.037 0.000 0.794 274 A CB 0.344 19.371 19.000 0.045 0.000 1.029 274 A HN 0.890 nan 8.150 nan 0.000 0.488 275 T N -0.674 113.920 114.554 0.067 0.000 2.849 275 T HA -0.199 4.140 4.350 -0.018 0.000 0.270 275 T C 0.983 175.748 174.700 0.108 0.000 1.066 275 T CA 1.648 63.807 62.100 0.098 0.000 1.130 275 T CB -0.549 68.369 68.868 0.082 0.000 0.864 275 T HN 0.789 nan 8.240 nan 0.000 0.481 276 D N 1.443 121.895 120.400 0.086 0.000 2.310 276 D HA -0.060 4.569 4.640 -0.018 0.000 0.212 276 D C 1.844 178.208 176.300 0.107 0.000 0.965 276 D CA 0.345 54.396 54.000 0.084 0.000 0.879 276 D CB -0.766 40.073 40.800 0.066 0.000 0.921 276 D HN 0.436 nan 8.370 nan 0.000 0.510 277 V N 1.055 121.048 119.914 0.131 0.000 2.548 277 V HA -0.174 3.935 4.120 -0.018 0.000 0.249 277 V C 1.691 177.897 176.094 0.186 0.000 1.055 277 V CA 1.672 64.073 62.300 0.169 0.000 1.065 277 V CB -0.486 31.460 31.823 0.205 0.000 0.681 277 V HN 0.052 nan 8.190 nan 0.000 0.462 278 D N 0.844 121.368 120.400 0.206 0.000 2.158 278 D HA -0.195 4.434 4.640 -0.018 0.000 0.197 278 D C 2.120 178.486 176.300 0.110 0.000 0.995 278 D CA 1.324 55.441 54.000 0.195 0.000 0.846 278 D CB -0.246 40.712 40.800 0.263 0.000 0.941 278 D HN 0.493 nan 8.370 nan 0.000 0.456 279 K N 0.402 120.862 120.400 0.100 0.000 2.217 279 K HA -0.019 4.290 4.320 -0.018 0.000 0.202 279 K C 1.226 177.860 176.600 0.056 0.000 1.051 279 K CA 0.660 56.988 56.287 0.068 0.000 0.952 279 K CB -0.367 32.170 32.500 0.062 0.000 0.736 279 K HN 0.261 nan 8.250 nan 0.000 0.453 280 T N -0.008 114.592 114.554 0.076 0.000 2.856 280 T HA 0.084 4.423 4.350 -0.018 0.000 0.306 280 T C -1.746 172.963 174.700 0.015 0.000 1.062 280 T CA -1.563 60.576 62.100 0.066 0.000 1.083 280 T CB 0.846 69.807 68.868 0.155 0.000 0.984 280 T HN -0.149 nan 8.240 nan 0.000 0.542 281 P HA -0.029 nan 4.420 nan 0.000 0.223 281 P C 0.960 178.176 177.300 -0.140 0.000 1.151 281 P CA 1.212 64.225 63.100 -0.145 0.000 0.787 281 P CB -0.180 31.350 31.700 -0.283 0.000 0.788 282 H N 0.354 119.468 119.070 0.073 0.000 2.423 282 H HA 0.155 4.700 4.556 -0.018 0.000 0.297 282 H C 1.037 176.442 175.328 0.128 0.000 1.075 282 H CA 0.421 56.506 56.048 0.062 0.000 1.342 282 H CB -0.632 29.154 29.762 0.040 0.000 1.395 282 H HN 0.076 nan 8.280 nan 0.000 0.530 283 A N 0.730 123.655 122.820 0.174 0.000 2.537 283 A HA -0.109 4.200 4.320 -0.018 0.000 0.260 283 A C 0.192 177.721 177.584 -0.092 0.000 1.082 283 A CA 0.306 52.285 52.037 -0.096 0.000 0.765 283 A CB -0.406 18.449 19.000 -0.240 0.000 1.019 283 A HN 0.781 nan 8.150 nan 0.000 0.507 284 W N 3.369 124.379 121.300 -0.484 0.000 2.055 284 W HA 0.073 4.722 4.660 -0.019 0.000 0.293 284 W C 0.208 176.586 176.519 -0.235 0.000 0.886 284 W CA 0.029 57.208 57.345 -0.276 0.000 1.384 284 W CB 0.288 29.698 29.460 -0.082 0.000 1.068 284 W HN 1.073 nan 8.180 nan 0.000 0.513 285 Y N -1.677 118.561 120.300 -0.103 0.000 2.293 285 Y HA -0.099 4.440 4.550 -0.018 0.000 0.291 285 Y C 1.788 177.545 175.900 -0.238 0.000 1.137 285 Y CA 0.886 58.863 58.100 -0.205 0.000 1.202 285 Y CB -1.604 36.650 38.460 -0.342 0.000 0.990 285 Y HN -0.247 nan 8.280 nan 0.000 0.537 286 F N 0.667 120.505 119.950 -0.185 0.000 2.187 286 F HA -0.071 4.445 4.527 -0.018 0.000 0.295 286 F C 2.260 177.918 175.800 -0.237 0.000 1.091 286 F CA 0.837 58.744 58.000 -0.155 0.000 1.308 286 F CB -1.029 37.861 39.000 -0.184 0.000 1.030 286 F HN 0.018 nan 8.300 nan 0.000 0.487 287 Q N 0.079 119.672 119.800 -0.344 0.000 2.170 287 Q HA -0.209 4.120 4.340 -0.018 0.000 0.203 287 Q C 2.246 178.150 176.000 -0.160 0.000 0.976 287 Q CA 1.485 56.992 55.803 -0.494 0.000 0.858 287 Q CB -0.482 27.377 28.738 -1.465 0.000 0.907 287 Q HN 0.507 nan 8.270 nan 0.000 0.433 288 Q N -0.172 119.592 119.800 -0.060 0.000 2.084 288 Q HA -0.172 4.157 4.340 -0.018 0.000 0.202 288 Q C 1.892 177.975 176.000 0.137 0.000 0.978 288 Q CA 1.461 57.352 55.803 0.147 0.000 0.844 288 Q CB -0.184 28.673 28.738 0.199 0.000 0.898 288 Q HN 0.418 nan 8.270 nan 0.000 0.426 289 A N 0.441 123.327 122.820 0.109 0.000 1.933 289 A HA -0.104 4.205 4.320 -0.018 0.000 0.218 289 A C 2.241 179.859 177.584 0.057 0.000 1.175 289 A CA 1.567 53.665 52.037 0.102 0.000 0.628 289 A CB -1.157 17.927 19.000 0.140 0.000 0.814 289 A HN 0.606 nan 8.150 nan 0.000 0.444 290 G N -0.447 108.384 108.800 0.052 0.000 2.443 290 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.219 290 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.219 290 G C 1.317 176.242 174.900 0.041 0.000 1.131 290 G CA 0.941 46.053 45.100 0.020 0.000 0.775 290 G HN 0.712 nan 8.290 nan 0.000 0.547 291 N N 0.341 119.153 118.700 0.187 0.000 2.453 291 N HA -0.017 4.712 4.740 -0.018 0.000 0.183 291 N C 2.315 177.905 175.510 0.133 0.000 1.041 291 N CA 0.340 53.618 53.050 0.380 0.000 0.900 291 N CB -0.032 38.798 38.487 0.572 0.000 0.961 291 N HN 0.326 nan 8.380 nan 0.000 0.443 292 G N 1.654 110.455 108.800 0.001 0.000 2.442 292 G HA2 -0.208 3.741 3.960 -0.018 0.000 0.219 292 G HA3 -0.208 3.741 3.960 -0.018 0.000 0.219 292 G C 1.385 176.126 174.900 -0.264 0.000 1.141 292 G CA 0.397 45.433 45.100 -0.106 0.000 0.763 292 G HN 0.157 nan 8.290 nan 0.000 0.554 293 I N 0.541 120.877 120.570 -0.390 0.000 2.163 293 I HA -0.122 4.037 4.170 -0.018 0.000 0.243 293 I C 2.524 178.257 176.117 -0.640 0.000 1.085 293 I CA 1.148 62.094 61.300 -0.589 0.000 1.347 293 I CB -1.198 36.282 38.000 -0.867 0.000 1.044 293 I HN 0.115 nan 8.210 nan 0.000 0.408 294 F N 1.063 120.928 119.950 -0.141 0.000 2.234 294 F HA 0.040 4.556 4.527 -0.018 0.000 0.296 294 F C 2.638 178.237 175.800 -0.335 0.000 1.089 294 F CA 0.889 58.743 58.000 -0.243 0.000 1.343 294 F CB -1.354 37.452 39.000 -0.322 0.000 1.040 294 F HN -0.018 nan 8.300 nan 0.000 0.498 295 A N 0.602 123.290 122.820 -0.219 0.000 1.933 295 A HA -0.163 4.146 4.320 -0.018 0.000 0.218 295 A C 2.299 179.785 177.584 -0.162 0.000 1.175 295 A CA 1.492 53.411 52.037 -0.198 0.000 0.628 295 A CB -0.618 18.310 19.000 -0.120 0.000 0.814 295 A HN 0.330 nan 8.150 nan 0.000 0.444 296 R N -0.823 119.523 120.500 -0.255 0.000 2.090 296 R HA -0.049 4.280 4.340 -0.018 0.000 0.228 296 R C 2.428 178.658 176.300 -0.117 0.000 1.110 296 R CA 1.275 57.174 56.100 -0.336 0.000 0.973 296 R CB -0.299 29.499 30.300 -0.837 0.000 0.869 296 R HN 0.636 nan 8.270 nan 0.000 0.440 297 Q N 0.337 120.076 119.800 -0.101 0.000 2.084 297 Q HA -0.113 4.216 4.340 -0.018 0.000 0.202 297 Q C 2.244 178.259 176.000 0.024 0.000 0.978 297 Q CA 1.573 57.371 55.803 -0.008 0.000 0.844 297 Q CB -0.111 28.639 28.738 0.019 0.000 0.898 297 Q HN 0.377 nan 8.270 nan 0.000 0.426 298 A N 0.737 123.556 122.820 -0.002 0.000 1.902 298 A HA -0.167 4.142 4.320 -0.018 0.000 0.217 298 A C 2.028 179.636 177.584 0.040 0.000 1.181 298 A CA 1.052 53.094 52.037 0.010 0.000 0.623 298 A CB -0.630 18.352 19.000 -0.031 0.000 0.818 298 A HN 0.296 nan 8.150 nan 0.000 0.443 299 L N -0.749 120.503 121.223 0.048 0.000 2.027 299 L HA -0.160 4.169 4.340 -0.018 0.000 0.206 299 L C 2.604 179.542 176.870 0.114 0.000 1.074 299 L CA 1.101 55.997 54.840 0.093 0.000 0.745 299 L CB -0.538 41.601 42.059 0.134 0.000 0.898 299 L HN 0.392 nan 8.230 nan 0.000 0.433 300 L N -0.394 120.909 121.223 0.134 0.000 2.042 300 L HA -0.246 4.084 4.340 -0.018 0.000 0.210 300 L C 2.857 179.787 176.870 0.099 0.000 1.076 300 L CA 1.361 56.279 54.840 0.130 0.000 0.749 300 L CB -0.767 41.377 42.059 0.142 0.000 0.893 300 L HN 0.263 nan 8.230 nan 0.000 0.432 301 A N 0.006 122.878 122.820 0.087 0.000 1.902 301 A HA -0.145 4.164 4.320 -0.018 0.000 0.217 301 A C 2.237 179.881 177.584 0.100 0.000 1.181 301 A CA 1.425 53.511 52.037 0.082 0.000 0.623 301 A CB -0.660 18.378 19.000 0.063 0.000 0.818 301 A HN 0.359 nan 8.150 nan 0.000 0.443 302 L N -0.682 120.599 121.223 0.098 0.000 2.093 302 L HA -0.120 4.209 4.340 -0.018 0.000 0.208 302 L C 2.474 179.446 176.870 0.171 0.000 1.085 302 L CA 0.774 55.683 54.840 0.115 0.000 0.755 302 L CB -0.429 41.685 42.059 0.092 0.000 0.904 302 L HN 0.234 nan 8.230 nan 0.000 0.435 303 V N -0.172 119.819 119.914 0.129 0.000 2.307 303 V HA -0.222 3.888 4.120 -0.018 0.000 0.245 303 V C 2.012 178.164 176.094 0.097 0.000 1.045 303 V CA 1.542 63.892 62.300 0.084 0.000 1.024 303 V CB -0.190 31.656 31.823 0.037 0.000 0.651 303 V HN 0.359 nan 8.190 nan 0.000 0.449 304 L N -0.414 120.894 121.223 0.141 0.000 2.607 304 L HA 0.252 4.581 4.340 -0.018 0.000 0.228 304 L C 0.798 177.854 176.870 0.309 0.000 1.123 304 L CA 0.247 55.188 54.840 0.168 0.000 0.890 304 L CB 0.072 42.187 42.059 0.093 0.000 1.103 304 L HN 0.365 nan 8.230 nan 0.000 0.468 305 N N 0.101 118.972 118.700 0.285 0.000 2.346 305 N HA 0.209 4.938 4.740 -0.018 0.000 0.289 305 N C 0.575 176.073 175.510 -0.021 0.000 1.027 305 N CA -0.437 52.697 53.050 0.140 0.000 0.864 305 N CB 1.624 40.155 38.487 0.075 0.000 1.370 305 N HN -0.027 nan 8.380 nan 0.000 0.481 306 R N 1.853 122.156 120.500 -0.329 0.000 2.122 306 R HA -0.144 4.185 4.340 -0.018 0.000 0.236 306 R C -0.429 175.715 176.300 -0.259 0.000 1.129 306 R CA 1.786 57.527 56.100 -0.598 0.000 0.925 306 R CB -0.126 29.845 30.300 -0.548 0.000 0.850 306 R HN 0.646 nan 8.270 nan 0.000 0.431 307 D N -1.099 119.218 120.400 -0.138 0.000 2.763 307 D HA 0.161 4.790 4.640 -0.018 0.000 0.235 307 D C -1.787 174.494 176.300 -0.032 0.000 1.334 307 D CA -0.403 53.556 54.000 -0.068 0.000 0.950 307 D CB 1.944 42.706 40.800 -0.062 0.000 1.433 307 D HN -0.101 nan 8.370 nan 0.000 0.580 308 L N 3.759 124.977 121.223 -0.008 0.000 2.352 308 L HA 0.373 4.702 4.340 -0.018 0.000 0.272 308 L C -1.009 175.864 176.870 0.006 0.000 1.109 308 L CA -0.578 54.265 54.840 0.005 0.000 0.952 308 L CB 0.546 42.616 42.059 0.018 0.000 1.314 308 L HN 0.256 nan 8.230 nan 0.000 0.427 309 V N 6.040 125.955 119.914 0.002 0.000 2.509 309 V HA -0.033 4.076 4.120 -0.018 0.000 0.297 309 V C 0.894 176.993 176.094 0.009 0.000 1.014 309 V CA 0.226 62.529 62.300 0.004 0.000 1.127 309 V CB -0.443 31.380 31.823 0.000 0.000 0.925 309 V HN 0.604 nan 8.190 nan 0.000 0.480 310 L N 0.000 121.230 121.223 0.012 0.000 2.949 310 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 310 L CA 0.000 54.849 54.840 0.015 0.000 0.813 310 L CB 0.000 42.071 42.059 0.020 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502