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 1o4s_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSRRISEIPI SKTMELDAKA KALIKKGEDV INLTAGEPDF PTPEPVVEEA DATA SEQUENCE VRFLQKGEVK YTDPRGIYEL REGIAKRIGE RYKKDISPDQ VVVTNGAKQA DATA SEQUENCE LFNAFMALLD PGDEVIVFSP VWVSYIPQII LAGGTVNVVE TFMSKNFQPS DATA SEQUENCE LEEVEGLLVG KTKAVLINSP NNPTGVVYRR EFLEGLVRLA KKRNFYIISD DATA SEQUENCE EVYDSLVYTD EFTSILDVSE GFDRIVYING FSKSHSMTGW RVGYLISSEK DATA SEQUENCE VATAVSKIQS HTTSCINTVA QYAALKALEV DNSYMVQTFK ERKNFVVERL DATA SEQUENCE KKMGVKFVEP EGAFYLFFKV RGDDVKFCER LLEEKKVALV PGSAFLKPGF DATA SEQUENCE VRLSFATSIE RLTEALDRIE DFLNS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.090 176.094 -0.007 0.000 1.182 2 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 2 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 3 S N 5.035 120.732 115.700 -0.005 0.000 2.558 3 S HA 0.233 4.693 4.470 -0.016 0.000 0.288 3 S C 1.124 175.720 174.600 -0.007 0.000 1.318 3 S CA 0.024 58.222 58.200 -0.004 0.000 1.056 3 S CB 0.916 64.117 63.200 0.001 0.000 0.853 3 S HN 0.724 nan 8.310 nan 0.000 0.505 4 R N 1.930 122.426 120.500 -0.007 0.000 2.091 4 R HA -0.186 4.144 4.340 -0.016 0.000 0.238 4 R C 2.620 178.913 176.300 -0.012 0.000 1.136 4 R CA 2.117 58.211 56.100 -0.010 0.000 0.959 4 R CB -0.447 29.848 30.300 -0.008 0.000 0.856 4 R HN 0.918 nan 8.270 nan 0.000 0.437 5 R N 0.181 120.676 120.500 -0.009 0.000 2.139 5 R HA -0.149 4.181 4.340 -0.016 0.000 0.243 5 R C 1.810 178.098 176.300 -0.019 0.000 1.145 5 R CA 1.626 57.720 56.100 -0.011 0.000 0.976 5 R CB -0.691 29.609 30.300 0.001 0.000 0.866 5 R HN 0.086 nan 8.270 nan 0.000 0.449 6 I N 1.568 122.127 120.570 -0.019 0.000 2.226 6 I HA -0.195 3.965 4.170 -0.016 0.000 0.245 6 I C 2.016 178.114 176.117 -0.033 0.000 1.100 6 I CA 1.462 62.745 61.300 -0.029 0.000 1.374 6 I CB -0.421 37.563 38.000 -0.026 0.000 1.057 6 I HN 0.155 nan 8.210 nan 0.000 0.413 7 S N -0.264 115.420 115.700 -0.027 0.000 2.447 7 S HA -0.157 4.303 4.470 -0.016 0.000 0.233 7 S C 1.800 176.382 174.600 -0.031 0.000 1.006 7 S CA 0.881 59.064 58.200 -0.028 0.000 0.957 7 S CB -0.315 62.871 63.200 -0.022 0.000 0.773 7 S HN 0.508 nan 8.310 nan 0.000 0.507 8 E N 0.474 120.655 120.200 -0.031 0.000 2.285 8 E HA 0.084 4.425 4.350 -0.016 0.000 0.194 8 E C 0.023 176.596 176.600 -0.046 0.000 0.997 8 E CA 0.138 56.517 56.400 -0.035 0.000 0.845 8 E CB -0.004 29.677 29.700 -0.032 0.000 0.782 8 E HN 0.483 nan 8.360 nan 0.000 0.491 9 I N 3.225 123.765 120.570 -0.050 0.000 2.668 9 I HA -0.001 4.159 4.170 -0.016 0.000 0.285 9 I C -2.033 174.042 176.117 -0.070 0.000 1.168 9 I CA -1.788 59.472 61.300 -0.066 0.000 1.424 9 I CB 0.161 38.118 38.000 -0.072 0.000 1.377 9 I HN -0.161 nan 8.210 nan 0.000 0.560 10 P HA 0.127 nan 4.420 nan 0.000 0.265 10 P C -0.311 176.938 177.300 -0.086 0.000 1.193 10 P CA -0.018 63.034 63.100 -0.080 0.000 0.765 10 P CB 0.373 32.018 31.700 -0.092 0.000 0.823 11 I N 1.113 121.640 120.570 -0.071 0.000 2.588 11 I HA -0.010 4.151 4.170 -0.016 0.000 0.283 11 I C 1.266 177.331 176.117 -0.086 0.000 1.119 11 I CA 0.067 61.325 61.300 -0.070 0.000 1.419 11 I CB 0.373 38.343 38.000 -0.051 0.000 1.394 11 I HN 0.343 nan 8.210 nan 0.000 0.562 12 S N 4.382 120.027 115.700 -0.092 0.000 2.552 12 S HA 0.029 4.489 4.470 -0.016 0.000 0.289 12 S C 0.882 175.430 174.600 -0.087 0.000 1.304 12 S CA -0.012 58.125 58.200 -0.106 0.000 1.063 12 S CB 0.367 63.509 63.200 -0.096 0.000 0.848 12 S HN 0.574 nan 8.310 nan 0.000 0.499 13 K N 2.548 122.886 120.400 -0.103 0.000 2.374 13 K HA 0.108 4.418 4.320 -0.016 0.000 0.196 13 K C 1.413 177.979 176.600 -0.058 0.000 1.023 13 K CA 0.269 56.512 56.287 -0.074 0.000 1.103 13 K CB 0.305 32.756 32.500 -0.081 0.000 0.848 13 K HN 0.584 nan 8.250 nan 0.000 0.528 14 T N -0.863 113.648 114.554 -0.071 0.000 3.040 14 T HA 0.164 4.504 4.350 -0.016 0.000 0.266 14 T C 1.704 176.384 174.700 -0.032 0.000 1.005 14 T CA 0.476 62.545 62.100 -0.051 0.000 0.906 14 T CB 0.237 69.057 68.868 -0.080 0.000 1.082 14 T HN 0.115 nan 8.240 nan 0.000 0.531 15 M N 0.582 120.160 119.600 -0.036 0.000 2.098 15 M HA 0.233 4.703 4.480 -0.016 0.000 0.262 15 M C 2.072 178.363 176.300 -0.016 0.000 1.072 15 M CA 1.918 57.201 55.300 -0.028 0.000 1.133 15 M CB -1.357 31.223 32.600 -0.033 0.000 1.344 15 M HN 0.389 nan 8.290 nan 0.000 0.414 16 E N 0.374 120.566 120.200 -0.014 0.000 2.130 16 E HA -0.172 4.169 4.350 -0.016 0.000 0.196 16 E C 2.065 178.664 176.600 -0.002 0.000 0.998 16 E CA 1.606 58.002 56.400 -0.006 0.000 0.806 16 E CB -0.373 29.325 29.700 -0.004 0.000 0.738 16 E HN 0.767 nan 8.360 nan 0.000 0.459 17 L N 0.844 122.067 121.223 0.000 0.000 2.072 17 L HA -0.167 4.163 4.340 -0.016 0.000 0.205 17 L C 2.069 178.945 176.870 0.010 0.000 1.079 17 L CA 0.803 55.647 54.840 0.007 0.000 0.752 17 L CB -0.193 41.875 42.059 0.015 0.000 0.906 17 L HN 0.023 nan 8.230 nan 0.000 0.436 18 D N 0.263 120.668 120.400 0.008 0.000 2.104 18 D HA -0.200 4.430 4.640 -0.016 0.000 0.194 18 D C 2.180 178.485 176.300 0.009 0.000 0.994 18 D CA 1.635 55.643 54.000 0.012 0.000 0.830 18 D CB -0.037 40.768 40.800 0.008 0.000 0.959 18 D HN 0.331 nan 8.370 nan 0.000 0.452 19 A N 0.823 123.645 122.820 0.003 0.000 1.930 19 A HA -0.157 4.154 4.320 -0.016 0.000 0.217 19 A C 2.097 179.683 177.584 0.002 0.000 1.175 19 A CA 1.167 53.205 52.037 0.002 0.000 0.627 19 A CB -0.219 18.780 19.000 -0.002 0.000 0.815 19 A HN -0.027 nan 8.150 nan 0.000 0.443 20 K N -0.076 120.325 120.400 0.002 0.000 2.097 20 K HA -0.030 4.280 4.320 -0.016 0.000 0.205 20 K C 2.254 178.855 176.600 0.002 0.000 1.050 20 K CA 1.274 57.562 56.287 0.001 0.000 0.938 20 K CB -0.618 31.883 32.500 -0.000 0.000 0.718 20 K HN 0.426 nan 8.250 nan 0.000 0.442 21 A N 1.334 124.158 122.820 0.006 0.000 1.877 21 A HA -0.184 4.126 4.320 -0.016 0.000 0.216 21 A C 2.371 179.960 177.584 0.009 0.000 1.186 21 A CA 1.934 53.977 52.037 0.009 0.000 0.620 21 A CB -0.415 18.595 19.000 0.018 0.000 0.822 21 A HN 0.197 nan 8.150 nan 0.000 0.443 22 K N -0.589 119.816 120.400 0.009 0.000 2.026 22 K HA 0.019 4.329 4.320 -0.016 0.000 0.208 22 K C 2.511 179.114 176.600 0.005 0.000 1.048 22 K CA 1.232 57.524 56.287 0.008 0.000 0.929 22 K CB -1.311 31.193 32.500 0.007 0.000 0.713 22 K HN 0.744 nan 8.250 nan 0.000 0.439 23 A N 1.000 123.822 122.820 0.003 0.000 1.908 23 A HA -0.116 4.194 4.320 -0.016 0.000 0.218 23 A C 2.313 179.897 177.584 0.002 0.000 1.181 23 A CA 1.803 53.842 52.037 0.002 0.000 0.627 23 A CB -0.664 18.337 19.000 0.001 0.000 0.818 23 A HN 0.365 nan 8.150 nan 0.000 0.445 24 L N -0.748 120.475 121.223 0.001 0.000 2.046 24 L HA -0.181 4.149 4.340 -0.016 0.000 0.208 24 L C 2.511 179.382 176.870 0.002 0.000 1.077 24 L CA 1.242 56.082 54.840 0.000 0.000 0.747 24 L CB -0.455 41.603 42.059 -0.002 0.000 0.896 24 L HN 0.400 nan 8.230 nan 0.000 0.432 25 I N -0.419 120.153 120.570 0.003 0.000 2.179 25 I HA -0.303 3.857 4.170 -0.016 0.000 0.242 25 I C 2.510 178.629 176.117 0.003 0.000 1.088 25 I CA 1.078 62.380 61.300 0.004 0.000 1.357 25 I CB -0.208 37.795 38.000 0.006 0.000 1.051 25 I HN 0.126 nan 8.210 nan 0.000 0.409 26 K N 1.252 121.653 120.400 0.003 0.000 2.127 26 K HA -0.184 4.126 4.320 -0.016 0.000 0.208 26 K C 1.577 178.178 176.600 0.001 0.000 1.047 26 K CA 1.469 57.757 56.287 0.002 0.000 0.927 26 K CB -0.198 32.303 32.500 0.001 0.000 0.716 26 K HN 0.255 nan 8.250 nan 0.000 0.450 27 K N -0.756 119.644 120.400 0.001 0.000 2.476 27 K HA 0.123 4.433 4.320 -0.016 0.000 0.196 27 K C 0.476 177.077 176.600 0.001 0.000 1.025 27 K CA 0.542 56.829 56.287 0.001 0.000 1.138 27 K CB 0.320 32.821 32.500 0.001 0.000 0.860 27 K HN 0.333 nan 8.250 nan 0.000 0.515 28 G N 2.027 110.828 108.800 0.001 0.000 2.160 28 G HA2 -0.228 3.723 3.960 -0.016 0.000 0.251 28 G HA3 -0.228 3.723 3.960 -0.016 0.000 0.251 28 G C -0.310 174.591 174.900 0.001 0.000 1.008 28 G CA 0.000 45.101 45.100 0.001 0.000 0.724 28 G HN 0.256 nan 8.290 nan 0.000 0.514 29 E N 0.298 120.499 120.200 0.001 0.000 2.331 29 E HA 0.275 4.615 4.350 -0.016 0.000 0.272 29 E C -0.103 176.498 176.600 0.002 0.000 1.036 29 E CA -0.539 55.861 56.400 0.001 0.000 0.864 29 E CB 1.073 30.773 29.700 -0.000 0.000 1.035 29 E HN 0.236 nan 8.360 nan 0.000 0.408 30 D N 2.483 122.884 120.400 0.002 0.000 2.608 30 D HA 0.069 4.699 4.640 -0.016 0.000 0.224 30 D C -0.774 175.529 176.300 0.005 0.000 1.123 30 D CA -0.272 53.730 54.000 0.004 0.000 1.030 30 D CB -0.233 40.570 40.800 0.004 0.000 1.093 30 D HN -0.031 nan 8.370 nan 0.000 0.497 31 V N 4.221 124.138 119.914 0.006 0.000 2.521 31 V HA 0.107 4.217 4.120 -0.016 0.000 0.286 31 V C 0.945 177.049 176.094 0.016 0.000 1.034 31 V CA -0.251 62.053 62.300 0.008 0.000 1.045 31 V CB 0.865 32.694 31.823 0.009 0.000 0.974 31 V HN 0.335 nan 8.190 nan 0.000 0.480 32 I N 5.356 125.939 120.570 0.021 0.000 2.291 32 I HA 0.268 4.429 4.170 -0.016 0.000 0.290 32 I C 0.366 176.512 176.117 0.049 0.000 1.050 32 I CA -0.070 61.251 61.300 0.035 0.000 1.245 32 I CB 0.628 38.653 38.000 0.041 0.000 1.405 32 I HN 0.538 nan 8.210 nan 0.000 0.478 33 N N 8.102 126.835 118.700 0.056 0.000 2.462 33 N HA 0.287 5.017 4.740 -0.016 0.000 0.242 33 N C -0.372 175.200 175.510 0.102 0.000 1.010 33 N CA -0.230 52.863 53.050 0.072 0.000 0.939 33 N CB 1.161 39.686 38.487 0.063 0.000 1.127 33 N HN 0.600 nan 8.380 nan 0.000 0.509 34 L N 3.132 124.431 121.223 0.128 0.000 3.094 34 L HA 0.174 4.505 4.340 -0.016 0.000 0.254 34 L C 1.472 178.466 176.870 0.207 0.000 1.298 34 L CA -0.053 54.891 54.840 0.173 0.000 1.050 34 L CB 0.162 42.337 42.059 0.193 0.000 1.420 34 L HN 0.529 nan 8.230 nan 0.000 0.548 35 T N -3.996 110.671 114.554 0.188 0.000 3.069 35 T HA 0.301 4.641 4.350 -0.016 0.000 0.252 35 T C 0.927 175.782 174.700 0.259 0.000 1.053 35 T CA 0.040 62.268 62.100 0.213 0.000 0.964 35 T CB 0.356 69.320 68.868 0.159 0.000 1.005 35 T HN 0.199 nan 8.240 nan 0.000 0.532 36 A N 0.745 123.718 122.820 0.255 0.000 2.498 36 A HA 0.581 4.892 4.320 -0.016 0.000 0.239 36 A C 1.300 179.162 177.584 0.463 0.000 1.068 36 A CA 0.017 52.221 52.037 0.278 0.000 0.766 36 A CB -0.133 18.980 19.000 0.188 0.000 1.003 36 A HN 0.560 nan 8.150 nan 0.000 0.497 37 G N 1.137 110.203 108.800 0.443 0.000 3.707 37 G HA2 0.459 4.409 3.960 -0.016 0.000 0.286 37 G HA3 0.459 4.409 3.960 -0.016 0.000 0.286 37 G C 0.014 175.256 174.900 0.569 0.000 1.112 37 G CA 0.288 45.737 45.100 0.581 0.000 0.861 37 G HN 0.916 nan 8.290 nan 0.000 0.534 38 E N 0.039 120.510 120.200 0.452 0.000 2.343 38 E HA 0.478 4.818 4.350 -0.016 0.000 0.278 38 E C -3.247 173.336 176.600 -0.029 0.000 0.910 38 E CA -2.254 54.309 56.400 0.271 0.000 0.757 38 E CB 2.148 31.962 29.700 0.191 0.000 1.218 38 E HN -0.122 nan 8.360 nan 0.000 0.435 39 P HA 0.048 nan 4.420 nan 0.000 0.272 39 P C -0.369 177.017 177.300 0.144 0.000 1.223 39 P CA -0.198 62.863 63.100 -0.066 0.000 0.784 39 P CB 0.435 32.190 31.700 0.091 0.000 0.923 40 D N 1.494 122.023 120.400 0.216 0.000 2.706 40 D HA 0.092 4.722 4.640 -0.016 0.000 0.236 40 D C -0.470 175.874 176.300 0.073 0.000 1.231 40 D CA -0.080 53.980 54.000 0.100 0.000 0.828 40 D CB -0.716 40.074 40.800 -0.018 0.000 1.015 40 D HN 0.204 nan 8.370 nan 0.000 0.484 41 F N 1.041 121.034 119.950 0.071 0.000 2.507 41 F HA 0.428 4.945 4.527 -0.017 0.000 0.327 41 F C -1.795 174.067 175.800 0.104 0.000 1.068 41 F CA -2.235 55.820 58.000 0.091 0.000 0.965 41 F CB 1.687 40.769 39.000 0.135 0.000 1.192 41 F HN -0.207 nan 8.300 nan 0.000 0.476 42 P HA 0.115 nan 4.420 nan 0.000 0.276 42 P C -0.712 176.744 177.300 0.260 0.000 1.252 42 P CA -0.406 62.816 63.100 0.202 0.000 0.802 42 P CB 0.428 32.211 31.700 0.138 0.000 1.035 43 T N 2.867 117.581 114.554 0.266 0.000 2.908 43 T HA 0.113 4.453 4.350 -0.016 0.000 0.301 43 T C -2.039 172.785 174.700 0.208 0.000 1.019 43 T CA -0.085 62.186 62.100 0.284 0.000 1.152 43 T CB -0.943 68.182 68.868 0.428 0.000 0.966 43 T HN 0.347 nan 8.240 nan 0.000 0.540 44 P HA 0.091 nan 4.420 nan 0.000 0.266 44 P C 0.710 178.071 177.300 0.102 0.000 1.195 44 P CA -0.086 63.100 63.100 0.143 0.000 0.768 44 P CB 0.573 32.359 31.700 0.143 0.000 0.838 45 E N 5.176 125.430 120.200 0.091 0.000 2.110 45 E HA -0.149 4.191 4.350 -0.016 0.000 0.193 45 E C -0.824 175.806 176.600 0.050 0.000 0.988 45 E CA 1.997 58.440 56.400 0.071 0.000 0.804 45 E CB -1.726 28.009 29.700 0.058 0.000 0.745 45 E HN 0.428 nan 8.360 nan 0.000 0.458 46 P HA -0.120 nan 4.420 nan 0.000 0.218 46 P C 1.282 178.575 177.300 -0.012 0.000 1.149 46 P CA 0.898 64.008 63.100 0.015 0.000 0.817 46 P CB 0.097 31.806 31.700 0.014 0.000 0.785 47 V N -0.441 119.453 119.914 -0.033 0.000 2.307 47 V HA -0.197 3.913 4.120 -0.016 0.000 0.245 47 V C 2.462 178.519 176.094 -0.062 0.000 1.045 47 V CA 1.731 63.959 62.300 -0.120 0.000 1.024 47 V CB -1.276 30.423 31.823 -0.206 0.000 0.651 47 V HN -0.038 nan 8.190 nan 0.000 0.449 48 V N 0.077 120.020 119.914 0.047 0.000 2.287 48 V HA -0.309 3.801 4.120 -0.016 0.000 0.248 48 V C 2.432 178.587 176.094 0.102 0.000 1.053 48 V CA 2.257 64.639 62.300 0.138 0.000 1.027 48 V CB -0.769 31.145 31.823 0.152 0.000 0.646 48 V HN 0.627 nan 8.190 nan 0.000 0.447 49 E N -0.201 120.036 120.200 0.062 0.000 2.077 49 E HA -0.279 4.061 4.350 -0.016 0.000 0.193 49 E C 2.247 178.875 176.600 0.048 0.000 0.989 49 E CA 1.420 57.850 56.400 0.050 0.000 0.800 49 E CB -0.123 29.598 29.700 0.035 0.000 0.746 49 E HN 0.625 nan 8.360 nan 0.000 0.452 50 E N 1.155 121.372 120.200 0.028 0.000 2.072 50 E HA -0.132 4.209 4.350 -0.016 0.000 0.191 50 E C 1.854 178.501 176.600 0.077 0.000 0.985 50 E CA 1.380 57.797 56.400 0.029 0.000 0.801 50 E CB -0.226 29.465 29.700 -0.015 0.000 0.750 50 E HN 0.206 nan 8.360 nan 0.000 0.452 51 A N 0.201 123.073 122.820 0.086 0.000 1.902 51 A HA -0.134 4.176 4.320 -0.016 0.000 0.217 51 A C 2.519 180.235 177.584 0.221 0.000 1.181 51 A CA 1.680 53.835 52.037 0.196 0.000 0.623 51 A CB -0.821 18.355 19.000 0.294 0.000 0.818 51 A HN 0.206 nan 8.150 nan 0.000 0.443 52 V N 0.184 120.191 119.914 0.154 0.000 2.343 52 V HA -0.248 3.863 4.120 -0.016 0.000 0.247 52 V C 2.685 178.821 176.094 0.070 0.000 1.051 52 V CA 2.224 64.587 62.300 0.105 0.000 1.036 52 V CB -0.790 31.081 31.823 0.079 0.000 0.654 52 V HN 0.662 nan 8.190 nan 0.000 0.451 53 R N -0.673 119.869 120.500 0.069 0.000 2.081 53 R HA -0.213 4.118 4.340 -0.016 0.000 0.235 53 R C 2.324 178.645 176.300 0.036 0.000 1.131 53 R CA 2.158 58.282 56.100 0.040 0.000 0.960 53 R CB -0.478 29.845 30.300 0.038 0.000 0.856 53 R HN 0.470 nan 8.270 nan 0.000 0.436 54 F N 1.463 121.367 119.950 -0.077 0.000 2.102 54 F HA -0.172 4.345 4.527 -0.016 0.000 0.298 54 F C 2.035 177.788 175.800 -0.079 0.000 1.105 54 F CA 1.420 59.337 58.000 -0.138 0.000 1.239 54 F CB -0.450 38.438 39.000 -0.186 0.000 0.991 54 F HN -0.006 nan 8.300 nan 0.000 0.474 55 L N -0.074 121.093 121.223 -0.093 0.000 2.079 55 L HA -0.271 4.059 4.340 -0.016 0.000 0.210 55 L C 2.402 179.162 176.870 -0.184 0.000 1.081 55 L CA 1.586 56.339 54.840 -0.145 0.000 0.752 55 L CB -0.619 41.451 42.059 0.018 0.000 0.896 55 L HN 0.255 nan 8.230 nan 0.000 0.433 56 Q N -0.480 119.244 119.800 -0.126 0.000 2.436 56 Q HA -0.173 4.157 4.340 -0.016 0.000 0.209 56 Q C 1.752 177.670 176.000 -0.138 0.000 0.965 56 Q CA 0.782 56.524 55.803 -0.102 0.000 0.910 56 Q CB 0.115 28.819 28.738 -0.057 0.000 0.980 56 Q HN 0.475 nan 8.270 nan 0.000 0.491 57 K N -0.812 119.457 120.400 -0.218 0.000 2.418 57 K HA 0.044 4.355 4.320 -0.016 0.000 0.195 57 K C 1.180 177.647 176.600 -0.222 0.000 1.035 57 K CA 0.585 56.742 56.287 -0.217 0.000 1.003 57 K CB 0.367 32.707 32.500 -0.267 0.000 0.793 57 K HN 0.302 nan 8.250 nan 0.000 0.494 58 G N 1.414 110.062 108.800 -0.254 0.000 2.179 58 G HA2 -0.229 3.721 3.960 -0.016 0.000 0.260 58 G HA3 -0.229 3.721 3.960 -0.016 0.000 0.260 58 G C -0.284 174.497 174.900 -0.199 0.000 0.977 58 G CA -0.022 44.965 45.100 -0.190 0.000 0.641 58 G HN 0.232 nan 8.290 nan 0.000 0.533 59 E N 0.518 120.549 120.200 -0.283 0.000 2.035 59 E HA 0.511 4.852 4.350 -0.016 0.000 0.271 59 E C -0.379 176.116 176.600 -0.175 0.000 0.953 59 E CA -0.281 56.003 56.400 -0.193 0.000 0.777 59 E CB 1.541 31.155 29.700 -0.144 0.000 1.104 59 E HN 0.241 nan 8.360 nan 0.000 0.408 60 V N 4.798 124.677 119.914 -0.059 0.000 2.340 60 V HA 0.309 4.419 4.120 -0.016 0.000 0.277 60 V C 0.050 176.164 176.094 0.033 0.000 1.017 60 V CA -0.676 61.664 62.300 0.067 0.000 0.820 60 V CB 0.899 32.760 31.823 0.063 0.000 1.028 60 V HN 0.328 nan 8.190 nan 0.000 0.436 61 K N 1.734 122.184 120.400 0.084 0.000 2.433 61 K HA 0.602 4.912 4.320 -0.016 0.000 0.252 61 K C -0.872 175.768 176.600 0.066 0.000 1.015 61 K CA -0.992 55.289 56.287 -0.010 0.000 0.860 61 K CB 1.919 34.434 32.500 0.025 0.000 1.359 61 K HN 0.300 nan 8.250 nan 0.000 0.452 62 Y N 1.029 121.379 120.300 0.084 0.000 2.683 62 Y HA 0.005 4.545 4.550 -0.016 0.000 0.340 62 Y C 1.538 177.484 175.900 0.076 0.000 1.245 62 Y CA 0.356 58.498 58.100 0.071 0.000 1.485 62 Y CB 0.116 38.607 38.460 0.051 0.000 1.328 62 Y HN 0.565 nan 8.280 nan 0.000 0.603 63 T N -1.734 112.966 114.554 0.243 0.000 2.883 63 T HA 0.267 4.607 4.350 -0.016 0.000 0.284 63 T C -0.518 174.235 174.700 0.088 0.000 1.041 63 T CA -1.235 60.950 62.100 0.141 0.000 1.007 63 T CB 1.458 70.382 68.868 0.093 0.000 1.220 63 T HN 0.473 nan 8.240 nan 0.000 0.552 64 D N 1.808 122.241 120.400 0.054 0.000 2.586 64 D HA 0.073 4.703 4.640 -0.016 0.000 0.234 64 D C -1.241 175.064 176.300 0.008 0.000 1.132 64 D CA -1.549 52.465 54.000 0.023 0.000 0.860 64 D CB 1.075 41.892 40.800 0.029 0.000 1.159 64 D HN 0.197 nan 8.370 nan 0.000 0.490 65 P HA -0.104 nan 4.420 nan 0.000 0.220 65 P C 0.984 178.273 177.300 -0.019 0.000 1.148 65 P CA 0.999 64.081 63.100 -0.030 0.000 0.803 65 P CB 0.157 31.809 31.700 -0.080 0.000 0.782 66 R N -0.855 119.634 120.500 -0.019 0.000 2.280 66 R HA 0.265 4.595 4.340 -0.016 0.000 0.207 66 R C 0.906 177.199 176.300 -0.012 0.000 1.043 66 R CA 0.667 56.758 56.100 -0.014 0.000 1.006 66 R CB -0.394 29.896 30.300 -0.016 0.000 0.885 66 R HN 0.216 nan 8.270 nan 0.000 0.467 67 G N 1.570 110.362 108.800 -0.013 0.000 2.640 67 G HA2 -0.119 3.831 3.960 -0.016 0.000 0.686 67 G HA3 -0.119 3.831 3.960 -0.016 0.000 0.686 67 G C -0.181 174.690 174.900 -0.047 0.000 1.229 67 G CA -0.676 44.402 45.100 -0.036 0.000 0.796 67 G HN 0.281 nan 8.290 nan 0.000 0.654 68 I N 0.175 120.692 120.570 -0.088 0.000 2.880 68 I HA 0.231 4.391 4.170 -0.016 0.000 0.296 68 I C 1.585 177.672 176.117 -0.050 0.000 1.220 68 I CA -0.144 61.112 61.300 -0.073 0.000 1.435 68 I CB 0.411 38.296 38.000 -0.192 0.000 1.339 68 I HN 0.710 nan 8.210 nan 0.000 0.583 69 Y N 4.075 124.327 120.300 -0.081 0.000 2.165 69 Y HA -0.269 4.271 4.550 -0.016 0.000 0.286 69 Y C 2.149 177.999 175.900 -0.085 0.000 1.155 69 Y CA 2.323 60.381 58.100 -0.069 0.000 1.164 69 Y CB -0.050 38.384 38.460 -0.043 0.000 0.978 69 Y HN 0.756 nan 8.280 nan 0.000 0.513 70 E N 0.029 120.226 120.200 -0.006 0.000 2.153 70 E HA -0.190 4.151 4.350 -0.016 0.000 0.194 70 E C 1.917 178.395 176.600 -0.204 0.000 0.988 70 E CA 1.257 57.607 56.400 -0.083 0.000 0.811 70 E CB -0.452 29.247 29.700 -0.002 0.000 0.746 70 E HN 0.443 nan 8.360 nan 0.000 0.466 71 L N 0.971 122.054 121.223 -0.234 0.000 2.027 71 L HA -0.073 4.257 4.340 -0.016 0.000 0.206 71 L C 1.935 178.660 176.870 -0.241 0.000 1.074 71 L CA 1.742 56.439 54.840 -0.239 0.000 0.745 71 L CB -0.223 41.683 42.059 -0.255 0.000 0.898 71 L HN -0.080 nan 8.230 nan 0.000 0.433 72 R N -0.491 119.847 120.500 -0.271 0.000 2.081 72 R HA -0.201 4.129 4.340 -0.016 0.000 0.235 72 R C 2.210 178.294 176.300 -0.361 0.000 1.131 72 R CA 1.583 57.507 56.100 -0.293 0.000 0.960 72 R CB -0.404 29.738 30.300 -0.264 0.000 0.856 72 R HN 0.558 nan 8.270 nan 0.000 0.436 73 E N 0.145 120.046 120.200 -0.498 0.000 2.051 73 E HA -0.165 4.175 4.350 -0.016 0.000 0.192 73 E C 2.055 178.506 176.600 -0.249 0.000 0.991 73 E CA 1.441 57.576 56.400 -0.441 0.000 0.799 73 E CB -0.242 29.125 29.700 -0.555 0.000 0.748 73 E HN 0.401 nan 8.360 nan 0.000 0.449 74 G N 1.204 109.879 108.800 -0.209 0.000 2.440 74 G HA2 -0.262 3.689 3.960 -0.016 0.000 0.218 74 G HA3 -0.262 3.689 3.960 -0.016 0.000 0.218 74 G C 1.601 176.411 174.900 -0.149 0.000 1.154 74 G CA 1.122 46.136 45.100 -0.142 0.000 0.767 74 G HN 0.284 nan 8.290 nan 0.000 0.552 75 I N 1.252 121.692 120.570 -0.216 0.000 2.202 75 I HA -0.110 4.051 4.170 -0.016 0.000 0.242 75 I C 3.286 179.252 176.117 -0.251 0.000 1.091 75 I CA 0.926 62.038 61.300 -0.312 0.000 1.368 75 I CB -0.200 37.454 38.000 -0.577 0.000 1.058 75 I HN 0.237 nan 8.210 nan 0.000 0.410 76 A N 0.630 123.313 122.820 -0.229 0.000 1.902 76 A HA -0.269 4.041 4.320 -0.016 0.000 0.217 76 A C 2.399 179.916 177.584 -0.112 0.000 1.181 76 A CA 1.959 53.891 52.037 -0.174 0.000 0.623 76 A CB -0.525 18.364 19.000 -0.184 0.000 0.818 76 A HN 0.366 nan 8.150 nan 0.000 0.443 77 K N -0.853 119.482 120.400 -0.108 0.000 2.025 77 K HA -0.178 4.132 4.320 -0.016 0.000 0.207 77 K C 2.331 178.901 176.600 -0.050 0.000 1.049 77 K CA 1.488 57.735 56.287 -0.067 0.000 0.933 77 K CB -0.169 32.293 32.500 -0.064 0.000 0.714 77 K HN 0.273 nan 8.250 nan 0.000 0.438 78 R N 0.945 121.412 120.500 -0.056 0.000 2.073 78 R HA -0.060 4.270 4.340 -0.016 0.000 0.234 78 R C 2.153 178.441 176.300 -0.019 0.000 1.134 78 R CA 1.449 57.529 56.100 -0.034 0.000 0.952 78 R CB -0.419 29.867 30.300 -0.022 0.000 0.850 78 R HN 0.239 nan 8.270 nan 0.000 0.433 79 I N -0.085 120.483 120.570 -0.003 0.000 2.252 79 I HA -0.072 4.088 4.170 -0.016 0.000 0.245 79 I C 2.259 178.438 176.117 0.104 0.000 1.102 79 I CA 1.756 63.103 61.300 0.079 0.000 1.385 79 I CB -1.757 36.271 38.000 0.046 0.000 1.064 79 I HN 0.401 nan 8.210 nan 0.000 0.414 80 G N 0.415 109.241 108.800 0.044 0.000 2.422 80 G HA2 -0.227 3.723 3.960 -0.016 0.000 0.218 80 G HA3 -0.227 3.723 3.960 -0.016 0.000 0.218 80 G C 1.623 176.538 174.900 0.025 0.000 1.146 80 G CA 0.483 45.615 45.100 0.053 0.000 0.769 80 G HN 0.427 nan 8.290 nan 0.000 0.547 81 E N -0.024 120.168 120.200 -0.013 0.000 2.107 81 E HA -0.025 4.315 4.350 -0.016 0.000 0.191 81 E C 2.763 179.309 176.600 -0.090 0.000 0.982 81 E CA 0.301 56.678 56.400 -0.038 0.000 0.809 81 E CB -0.048 29.629 29.700 -0.038 0.000 0.756 81 E HN 0.313 nan 8.360 nan 0.000 0.459 82 R N -0.324 120.079 120.500 -0.162 0.000 2.105 82 R HA -0.133 4.197 4.340 -0.016 0.000 0.239 82 R C 1.037 177.006 176.300 -0.552 0.000 1.135 82 R CA 1.318 57.175 56.100 -0.404 0.000 0.967 82 R CB -0.053 29.868 30.300 -0.632 0.000 0.861 82 R HN 0.281 nan 8.270 nan 0.000 0.442 83 Y N -0.668 119.623 120.300 -0.016 0.000 2.584 83 Y HA 0.098 4.639 4.550 -0.015 0.000 0.254 83 Y C 0.031 175.913 175.900 -0.031 0.000 1.177 83 Y CA -0.568 57.514 58.100 -0.030 0.000 1.216 83 Y CB 0.956 39.380 38.460 -0.060 0.000 1.172 83 Y HN -0.307 nan 8.280 nan 0.000 0.529 84 K N 1.045 121.480 120.400 0.059 0.000 3.419 84 K HA -0.202 4.108 4.320 -0.016 0.000 0.272 84 K C -0.720 175.911 176.600 0.051 0.000 0.973 84 K CA 0.683 56.992 56.287 0.038 0.000 0.749 84 K CB -2.321 30.193 32.500 0.023 0.000 1.403 84 K HN 0.502 nan 8.250 nan 0.000 0.456 85 K N -0.110 120.333 120.400 0.070 0.000 2.426 85 K HA 0.397 4.707 4.320 -0.016 0.000 0.251 85 K C -0.854 175.790 176.600 0.072 0.000 0.941 85 K CA -1.117 55.219 56.287 0.082 0.000 0.808 85 K CB 1.936 34.517 32.500 0.136 0.000 1.265 85 K HN 0.095 nan 8.250 nan 0.000 0.432 86 D N 3.021 123.463 120.400 0.070 0.000 2.428 86 D HA 0.278 4.908 4.640 -0.016 0.000 0.221 86 D C -0.797 175.534 176.300 0.052 0.000 1.123 86 D CA -0.301 53.727 54.000 0.046 0.000 0.869 86 D CB 0.158 40.979 40.800 0.035 0.000 1.032 86 D HN 0.372 nan 8.370 nan 0.000 0.506 87 I N 2.028 122.608 120.570 0.017 0.000 2.378 87 I HA 0.147 4.307 4.170 -0.016 0.000 0.291 87 I C 0.617 176.691 176.117 -0.072 0.000 0.992 87 I CA -0.804 60.470 61.300 -0.043 0.000 1.154 87 I CB 1.827 39.777 38.000 -0.083 0.000 1.315 87 I HN 0.157 nan 8.210 nan 0.000 0.448 88 S N 6.779 122.429 115.700 -0.082 0.000 2.584 88 S HA 0.335 4.795 4.470 -0.016 0.000 0.273 88 S C -1.587 172.942 174.600 -0.118 0.000 1.311 88 S CA -1.350 56.808 58.200 -0.071 0.000 1.034 88 S CB 1.139 64.315 63.200 -0.041 0.000 0.939 88 S HN 0.365 nan 8.310 nan 0.000 0.513 89 P HA -0.095 nan 4.420 nan 0.000 0.219 89 P C 0.532 177.752 177.300 -0.133 0.000 1.146 89 P CA 1.032 64.004 63.100 -0.214 0.000 0.808 89 P CB -0.146 31.314 31.700 -0.399 0.000 0.779 90 D N -1.004 119.358 120.400 -0.064 0.000 2.363 90 D HA -0.133 4.497 4.640 -0.016 0.000 0.220 90 D C 1.510 177.766 176.300 -0.074 0.000 0.994 90 D CA 0.687 54.662 54.000 -0.041 0.000 0.890 90 D CB -1.044 39.755 40.800 -0.002 0.000 0.906 90 D HN 0.222 nan 8.370 nan 0.000 0.530 91 Q N -0.091 119.636 119.800 -0.122 0.000 2.451 91 Q HA 0.134 4.464 4.340 -0.016 0.000 0.206 91 Q C -0.152 175.746 176.000 -0.169 0.000 0.947 91 Q CA 0.219 55.915 55.803 -0.177 0.000 0.937 91 Q CB 0.896 29.455 28.738 -0.298 0.000 1.025 91 Q HN 0.195 nan 8.270 nan 0.000 0.511 92 V N 0.949 120.783 119.914 -0.133 0.000 2.513 92 V HA 0.345 4.455 4.120 -0.016 0.000 0.299 92 V C -0.281 175.783 176.094 -0.051 0.000 1.035 92 V CA -0.744 61.497 62.300 -0.098 0.000 0.889 92 V CB 1.940 33.672 31.823 -0.153 0.000 0.988 92 V HN -0.197 nan 8.190 nan 0.000 0.440 93 V N 4.853 124.770 119.914 0.004 0.000 2.531 93 V HA 0.442 4.552 4.120 -0.016 0.000 0.301 93 V C -0.185 175.955 176.094 0.077 0.000 1.034 93 V CA -0.694 61.617 62.300 0.018 0.000 0.865 93 V CB 1.966 33.793 31.823 0.005 0.000 0.995 93 V HN 0.605 nan 8.190 nan 0.000 0.424 94 V N 4.673 124.624 119.914 0.063 0.000 2.546 94 V HA 0.694 4.805 4.120 -0.016 0.000 0.284 94 V C 0.544 176.690 176.094 0.088 0.000 1.050 94 V CA 0.107 62.471 62.300 0.106 0.000 0.981 94 V CB 1.649 33.506 31.823 0.056 0.000 0.990 94 V HN 1.117 nan 8.190 nan 0.000 0.474 95 T N 0.732 115.353 114.554 0.111 0.000 2.841 95 T HA 0.392 4.732 4.350 -0.016 0.000 0.296 95 T C -0.482 174.280 174.700 0.103 0.000 1.166 95 T CA -0.978 61.177 62.100 0.092 0.000 1.007 95 T CB 1.561 70.477 68.868 0.079 0.000 1.253 95 T HN 0.399 nan 8.240 nan 0.000 0.511 96 N N 1.557 120.316 118.700 0.099 0.000 2.549 96 N HA 0.429 5.159 4.740 -0.016 0.000 0.267 96 N C 0.865 176.436 175.510 0.102 0.000 1.182 96 N CA 0.956 54.068 53.050 0.103 0.000 1.019 96 N CB -0.085 38.457 38.487 0.092 0.000 1.380 96 N HN 1.224 nan 8.380 nan 0.000 0.505 97 G N 0.894 109.759 108.800 0.108 0.000 2.846 97 G HA2 -0.223 3.727 3.960 -0.016 0.000 0.660 97 G HA3 -0.223 3.727 3.960 -0.016 0.000 0.660 97 G C 0.859 175.781 174.900 0.038 0.000 1.464 97 G CA -0.303 44.848 45.100 0.084 0.000 0.891 97 G HN 0.524 nan 8.290 nan 0.000 0.552 98 A N 0.188 122.989 122.820 -0.031 0.000 1.978 98 A HA -0.044 4.266 4.320 -0.016 0.000 0.220 98 A C 2.303 179.913 177.584 0.045 0.000 1.170 98 A CA 2.552 54.541 52.037 -0.081 0.000 0.636 98 A CB -0.394 18.486 19.000 -0.199 0.000 0.810 98 A HN 1.059 nan 8.150 nan 0.000 0.448 99 K N -0.597 119.879 120.400 0.126 0.000 2.044 99 K HA -0.260 4.050 4.320 -0.016 0.000 0.210 99 K C 2.313 179.035 176.600 0.204 0.000 1.049 99 K CA 1.954 58.383 56.287 0.236 0.000 0.927 99 K CB -0.181 32.462 32.500 0.239 0.000 0.713 99 K HN 0.665 nan 8.250 nan 0.000 0.443 100 Q N -0.442 119.451 119.800 0.154 0.000 2.172 100 Q HA -0.093 4.237 4.340 -0.016 0.000 0.200 100 Q C 1.847 177.939 176.000 0.153 0.000 0.964 100 Q CA 1.051 56.965 55.803 0.185 0.000 0.855 100 Q CB -0.058 28.768 28.738 0.148 0.000 0.918 100 Q HN 0.415 nan 8.270 nan 0.000 0.444 101 A N 0.917 123.782 122.820 0.075 0.000 1.908 101 A HA -0.199 4.112 4.320 -0.016 0.000 0.218 101 A C 2.011 179.570 177.584 -0.041 0.000 1.181 101 A CA 1.322 53.362 52.037 0.005 0.000 0.627 101 A CB -0.750 18.223 19.000 -0.046 0.000 0.818 101 A HN 0.433 nan 8.150 nan 0.000 0.445 102 L N -2.202 119.021 121.223 0.000 0.000 1.994 102 L HA -0.160 4.170 4.340 -0.016 0.000 0.208 102 L C 2.480 179.295 176.870 -0.092 0.000 1.071 102 L CA 1.883 56.668 54.840 -0.092 0.000 0.745 102 L CB -0.612 41.552 42.059 0.176 0.000 0.892 102 L HN 0.535 nan 8.230 nan 0.000 0.431 103 F N 1.010 120.994 119.950 0.057 0.000 2.095 103 F HA -0.287 4.221 4.527 -0.032 0.000 0.298 103 F C 2.407 178.246 175.800 0.065 0.000 1.104 103 F CA 1.640 59.730 58.000 0.151 0.000 1.232 103 F CB -0.127 38.952 39.000 0.131 0.000 0.987 103 F HN 0.142 nan 8.300 nan 0.000 0.475 104 N N 0.887 119.531 118.700 -0.094 0.000 2.166 104 N HA -0.156 4.574 4.740 -0.016 0.000 0.186 104 N C 1.952 177.322 175.510 -0.233 0.000 1.019 104 N CA 1.342 54.279 53.050 -0.188 0.000 0.856 104 N CB -0.827 37.625 38.487 -0.059 0.000 0.993 104 N HN 0.448 nan 8.380 nan 0.000 0.426 105 A N 0.625 123.280 122.820 -0.275 0.000 1.877 105 A HA -0.109 4.201 4.320 -0.016 0.000 0.216 105 A C 1.918 179.309 177.584 -0.321 0.000 1.186 105 A CA 1.149 52.976 52.037 -0.349 0.000 0.620 105 A CB -0.903 17.810 19.000 -0.478 0.000 0.822 105 A HN 0.167 nan 8.150 nan 0.000 0.443 106 F N -0.573 119.285 119.950 -0.154 0.000 2.134 106 F HA -0.152 4.376 4.527 0.002 0.000 0.299 106 F C 2.553 178.224 175.800 -0.216 0.000 1.097 106 F CA 1.161 59.069 58.000 -0.154 0.000 1.264 106 F CB -0.670 38.270 39.000 -0.099 0.000 1.001 106 F HN 0.085 nan 8.300 nan 0.000 0.479 107 M N -0.207 119.277 119.600 -0.193 0.000 2.159 107 M HA -0.100 4.370 4.480 -0.016 0.000 0.263 107 M C 2.399 178.616 176.300 -0.137 0.000 1.063 107 M CA 1.564 56.716 55.300 -0.247 0.000 1.110 107 M CB -1.626 30.700 32.600 -0.456 0.000 1.374 107 M HN 0.198 nan 8.290 nan 0.000 0.411 108 A N -0.664 122.070 122.820 -0.143 0.000 2.016 108 A HA 0.040 4.350 4.320 -0.016 0.000 0.217 108 A C 2.148 179.672 177.584 -0.101 0.000 1.162 108 A CA 0.886 52.855 52.037 -0.113 0.000 0.662 108 A CB -0.286 18.634 19.000 -0.134 0.000 0.812 108 A HN 0.479 nan 8.150 nan 0.000 0.450 109 L N -1.126 120.036 121.223 -0.102 0.000 2.537 109 L HA 0.303 4.633 4.340 -0.016 0.000 0.224 109 L C -0.013 176.861 176.870 0.007 0.000 1.065 109 L CA -0.070 54.715 54.840 -0.090 0.000 0.860 109 L CB 0.060 42.000 42.059 -0.199 0.000 1.086 109 L HN 0.156 nan 8.230 nan 0.000 0.482 110 L N 0.607 121.845 121.223 0.025 0.000 2.307 110 L HA 0.343 4.674 4.340 -0.016 0.000 0.282 110 L C -0.694 176.188 176.870 0.019 0.000 1.051 110 L CA -0.521 54.343 54.840 0.040 0.000 0.804 110 L CB 1.216 43.302 42.059 0.045 0.000 1.197 110 L HN -0.018 nan 8.230 nan 0.000 0.431 111 D N 2.786 123.200 120.400 0.024 0.000 2.332 111 D HA 0.329 4.959 4.640 -0.016 0.000 0.252 111 D C -2.366 173.939 176.300 0.008 0.000 1.050 111 D CA -1.443 52.566 54.000 0.015 0.000 0.970 111 D CB 1.368 42.180 40.800 0.021 0.000 1.141 111 D HN 0.188 nan 8.370 nan 0.000 0.485 112 P HA 0.082 nan 4.420 nan 0.000 0.261 112 P C 0.788 178.087 177.300 -0.002 0.000 1.183 112 P CA 0.814 63.914 63.100 -0.001 0.000 0.761 112 P CB 0.369 32.070 31.700 0.001 0.000 0.785 113 G N 2.261 111.056 108.800 -0.009 0.000 2.217 113 G HA2 -0.201 3.749 3.960 -0.016 0.000 0.246 113 G HA3 -0.201 3.749 3.960 -0.016 0.000 0.246 113 G C 0.063 174.957 174.900 -0.011 0.000 0.990 113 G CA -0.291 44.803 45.100 -0.011 0.000 0.627 113 G HN 0.484 nan 8.290 nan 0.000 0.522 114 D N 1.543 121.941 120.400 -0.005 0.000 2.382 114 D HA 0.441 5.072 4.640 -0.016 0.000 0.240 114 D C 0.727 177.015 176.300 -0.020 0.000 1.146 114 D CA 0.413 54.414 54.000 0.002 0.000 0.897 114 D CB 0.616 41.431 40.800 0.025 0.000 1.197 114 D HN 0.552 nan 8.370 nan 0.000 0.432 115 E N 0.034 120.221 120.200 -0.022 0.000 2.214 115 E HA 0.498 4.838 4.350 -0.016 0.000 0.274 115 E C -0.823 175.740 176.600 -0.061 0.000 0.977 115 E CA -0.888 55.480 56.400 -0.054 0.000 0.827 115 E CB 2.036 31.700 29.700 -0.060 0.000 1.130 115 E HN 0.052 nan 8.360 nan 0.000 0.394 116 V N 3.822 123.676 119.914 -0.100 0.000 2.531 116 V HA 0.347 4.457 4.120 -0.016 0.000 0.301 116 V C -0.240 175.755 176.094 -0.166 0.000 1.034 116 V CA -0.675 61.562 62.300 -0.106 0.000 0.865 116 V CB 1.502 33.252 31.823 -0.122 0.000 0.995 116 V HN 0.578 nan 8.190 nan 0.000 0.424 117 I N 5.525 125.967 120.570 -0.213 0.000 2.365 117 I HA 0.549 4.709 4.170 -0.016 0.000 0.291 117 I C -0.033 175.828 176.117 -0.427 0.000 1.004 117 I CA -0.389 60.719 61.300 -0.319 0.000 1.311 117 I CB 1.597 39.385 38.000 -0.354 0.000 1.401 117 I HN 0.565 nan 8.210 nan 0.000 0.491 118 V N 3.437 123.051 119.914 -0.500 0.000 3.074 118 V HA 0.614 4.724 4.120 -0.016 0.000 0.314 118 V C -1.092 174.571 176.094 -0.718 0.000 1.117 118 V CA -0.844 61.158 62.300 -0.495 0.000 1.014 118 V CB 2.065 33.791 31.823 -0.161 0.000 1.057 118 V HN 0.444 nan 8.190 nan 0.000 0.438 119 F N 2.026 122.020 119.950 0.072 0.000 2.444 119 F HA 0.719 5.241 4.527 -0.009 0.000 0.342 119 F C 0.844 176.662 175.800 0.030 0.000 1.121 119 F CA -0.370 57.660 58.000 0.049 0.000 0.997 119 F CB 1.994 41.047 39.000 0.090 0.000 1.130 119 F HN 0.776 nan 8.300 nan 0.000 0.454 120 S N 2.594 118.358 115.700 0.107 0.000 2.585 120 S HA 0.586 5.046 4.470 -0.016 0.000 0.277 120 S C -2.925 171.644 174.600 -0.051 0.000 1.241 120 S CA -1.850 56.362 58.200 0.021 0.000 1.041 120 S CB 1.218 64.419 63.200 0.001 0.000 0.987 120 S HN 0.229 nan 8.310 nan 0.000 0.512 121 P HA 0.189 nan 4.420 nan 0.000 0.264 121 P C -0.845 176.362 177.300 -0.155 0.000 1.193 121 P CA -0.136 62.798 63.100 -0.277 0.000 0.763 121 P CB 0.558 31.780 31.700 -0.797 0.000 0.810 122 V N 5.852 125.788 119.914 0.036 0.000 2.540 122 V HA 0.458 4.568 4.120 -0.016 0.000 0.302 122 V C -1.045 175.210 176.094 0.267 0.000 1.035 122 V CA -0.976 61.427 62.300 0.172 0.000 0.873 122 V CB 1.092 33.027 31.823 0.186 0.000 0.992 122 V HN 0.530 nan 8.190 nan 0.000 0.428 123 W N 5.612 126.910 121.300 -0.004 0.000 2.193 123 W HA 0.249 4.904 4.660 -0.008 0.000 0.338 123 W C 1.229 177.607 176.519 -0.235 0.000 1.310 123 W CA 0.465 57.717 57.345 -0.155 0.000 1.243 123 W CB 1.171 30.330 29.460 -0.502 0.000 1.165 123 W HN 0.637 nan 8.180 nan 0.000 0.566 124 V N 2.060 121.538 119.914 -0.726 0.000 2.913 124 V HA -0.168 3.942 4.120 -0.016 0.000 0.260 124 V C 1.434 177.044 176.094 -0.807 0.000 1.098 124 V CA 2.253 64.137 62.300 -0.694 0.000 1.121 124 V CB -0.596 30.849 31.823 -0.630 0.000 0.714 124 V HN 0.618 nan 8.190 nan 0.000 0.487 125 S N -1.083 113.795 115.700 -1.371 0.000 2.503 125 S HA 0.186 4.646 4.470 -0.016 0.000 0.217 125 S C 1.571 175.938 174.600 -0.388 0.000 0.999 125 S CA 0.348 57.984 58.200 -0.940 0.000 0.914 125 S CB -0.286 62.146 63.200 -1.280 0.000 0.782 125 S HN 0.678 nan 8.310 nan 0.000 0.520 126 Y N 2.070 122.240 120.300 -0.216 0.000 2.145 126 Y HA 0.005 4.542 4.550 -0.022 0.000 0.286 126 Y C 2.048 177.883 175.900 -0.108 0.000 1.145 126 Y CA 0.066 58.183 58.100 0.029 0.000 1.148 126 Y CB -0.882 37.667 38.460 0.147 0.000 0.981 126 Y HN 0.214 nan 8.280 nan 0.000 0.507 127 I N -0.142 120.441 120.570 0.021 0.000 2.179 127 I HA -0.222 3.938 4.170 -0.016 0.000 0.242 127 I C -0.544 175.511 176.117 -0.104 0.000 1.088 127 I CA 1.088 62.341 61.300 -0.077 0.000 1.357 127 I CB -1.586 36.370 38.000 -0.074 0.000 1.051 127 I HN 0.134 nan 8.210 nan 0.000 0.409 128 P HA -0.217 nan 4.420 nan 0.000 0.216 128 P C 1.479 178.756 177.300 -0.038 0.000 1.157 128 P CA 1.609 64.653 63.100 -0.095 0.000 0.880 128 P CB -0.078 31.538 31.700 -0.140 0.000 0.791 129 Q N -1.035 118.775 119.800 0.017 0.000 2.084 129 Q HA -0.122 4.209 4.340 -0.016 0.000 0.202 129 Q C 2.239 178.274 176.000 0.059 0.000 0.978 129 Q CA 1.205 57.129 55.803 0.201 0.000 0.844 129 Q CB -0.598 28.409 28.738 0.448 0.000 0.898 129 Q HN 0.297 nan 8.270 nan 0.000 0.426 130 I N 0.332 120.730 120.570 -0.287 0.000 2.252 130 I HA -0.267 3.894 4.170 -0.016 0.000 0.245 130 I C 2.138 178.138 176.117 -0.196 0.000 1.102 130 I CA 1.013 62.007 61.300 -0.511 0.000 1.385 130 I CB -0.132 37.482 38.000 -0.642 0.000 1.064 130 I HN 0.174 nan 8.210 nan 0.000 0.414 131 I N 0.374 120.872 120.570 -0.120 0.000 2.179 131 I HA -0.307 3.853 4.170 -0.016 0.000 0.242 131 I C 2.406 178.522 176.117 -0.002 0.000 1.088 131 I CA 1.482 62.745 61.300 -0.061 0.000 1.357 131 I CB -0.292 37.672 38.000 -0.059 0.000 1.051 131 I HN 0.173 nan 8.210 nan 0.000 0.409 132 L N 0.480 121.734 121.223 0.052 0.000 2.127 132 L HA -0.216 4.114 4.340 -0.016 0.000 0.211 132 L C 2.482 179.454 176.870 0.170 0.000 1.089 132 L CA 1.264 56.183 54.840 0.133 0.000 0.757 132 L CB -0.636 41.545 42.059 0.204 0.000 0.899 132 L HN 0.269 nan 8.230 nan 0.000 0.434 133 A N -0.776 122.127 122.820 0.138 0.000 2.238 133 A HA 0.296 4.607 4.320 -0.016 0.000 0.208 133 A C 1.726 179.317 177.584 0.011 0.000 1.177 133 A CA 0.769 52.836 52.037 0.051 0.000 0.804 133 A CB -0.336 18.670 19.000 0.011 0.000 0.823 133 A HN 0.542 nan 8.150 nan 0.000 0.482 134 G N -2.189 106.613 108.800 0.004 0.000 2.175 134 G HA2 -0.030 3.921 3.960 -0.016 0.000 0.244 134 G HA3 -0.030 3.921 3.960 -0.016 0.000 0.244 134 G C 0.674 175.557 174.900 -0.028 0.000 0.982 134 G CA 0.230 45.325 45.100 -0.008 0.000 0.641 134 G HN 1.340 nan 8.290 nan 0.000 0.527 135 G N -0.670 108.096 108.800 -0.056 0.000 2.522 135 G HA2 0.778 4.729 3.960 -0.016 0.000 0.304 135 G HA3 0.778 4.729 3.960 -0.016 0.000 0.304 135 G C 0.188 175.036 174.900 -0.086 0.000 1.210 135 G CA 0.657 45.711 45.100 -0.075 0.000 0.960 135 G HN 1.381 nan 8.290 nan 0.000 0.497 136 T N -2.652 111.852 114.554 -0.084 0.000 2.887 136 T HA 0.619 4.960 4.350 -0.016 0.000 0.288 136 T C -0.623 174.013 174.700 -0.106 0.000 1.021 136 T CA -0.674 61.375 62.100 -0.084 0.000 1.000 136 T CB 1.736 70.570 68.868 -0.058 0.000 1.034 136 T HN 0.413 nan 8.240 nan 0.000 0.467 137 V N 3.267 123.117 119.914 -0.108 0.000 2.472 137 V HA 0.545 4.655 4.120 -0.016 0.000 0.290 137 V C -0.081 175.951 176.094 -0.103 0.000 1.037 137 V CA -0.962 61.264 62.300 -0.123 0.000 0.908 137 V CB 1.533 33.283 31.823 -0.122 0.000 0.985 137 V HN 0.943 nan 8.190 nan 0.000 0.454 138 N N 2.635 121.261 118.700 -0.123 0.000 2.483 138 N HA 0.421 5.151 4.740 -0.016 0.000 0.267 138 N C -1.098 174.324 175.510 -0.147 0.000 0.998 138 N CA -0.188 52.793 53.050 -0.114 0.000 0.918 138 N CB 2.080 40.500 38.487 -0.111 0.000 1.215 138 N HN 0.410 nan 8.380 nan 0.000 0.500 139 V N 3.313 123.162 119.914 -0.108 0.000 2.383 139 V HA 0.298 4.408 4.120 -0.016 0.000 0.275 139 V C 0.310 176.354 176.094 -0.083 0.000 1.036 139 V CA -0.696 61.538 62.300 -0.110 0.000 0.889 139 V CB 1.442 33.231 31.823 -0.057 0.000 0.985 139 V HN 0.268 nan 8.190 nan 0.000 0.459 140 V N 5.025 124.868 119.914 -0.118 0.000 2.364 140 V HA 0.262 4.372 4.120 -0.016 0.000 0.272 140 V C 0.397 176.534 176.094 0.071 0.000 1.036 140 V CA -0.460 61.852 62.300 0.020 0.000 0.880 140 V CB 1.290 33.186 31.823 0.123 0.000 0.991 140 V HN 0.958 nan 8.190 nan 0.000 0.460 141 E N 3.716 123.925 120.200 0.016 0.000 2.338 141 E HA 0.374 4.714 4.350 -0.016 0.000 0.272 141 E C 0.083 176.492 176.600 -0.319 0.000 1.029 141 E CA -0.336 55.979 56.400 -0.142 0.000 0.872 141 E CB 0.974 30.567 29.700 -0.178 0.000 1.015 141 E HN 0.850 nan 8.360 nan 0.000 0.417 142 T N 0.617 114.953 114.554 -0.363 0.000 2.950 142 T HA 0.603 4.943 4.350 -0.016 0.000 0.288 142 T C -0.593 173.754 174.700 -0.589 0.000 1.035 142 T CA -0.763 61.128 62.100 -0.350 0.000 1.028 142 T CB 0.695 69.571 68.868 0.015 0.000 1.109 142 T HN 0.268 nan 8.240 nan 0.000 0.514 143 F N 0.583 120.564 119.950 0.052 0.000 2.551 143 F HA 0.505 5.023 4.527 -0.015 0.000 0.316 143 F C 1.414 176.827 175.800 -0.645 0.000 1.089 143 F CA -1.376 56.544 58.000 -0.132 0.000 0.915 143 F CB 2.141 41.110 39.000 -0.053 0.000 1.186 143 F HN 0.602 nan 8.300 nan 0.000 0.456 144 M N 1.165 120.372 119.600 -0.656 0.000 2.108 144 M HA -0.179 4.291 4.480 -0.016 0.000 0.261 144 M C 2.075 178.161 176.300 -0.357 0.000 1.066 144 M CA 2.337 57.085 55.300 -0.919 0.000 1.107 144 M CB -0.059 32.433 32.600 -0.180 0.000 1.356 144 M HN 0.789 nan 8.290 nan 0.000 0.406 145 S N -0.282 115.345 115.700 -0.122 0.000 2.500 145 S HA -0.103 4.358 4.470 -0.016 0.000 0.239 145 S C 1.261 175.820 174.600 -0.068 0.000 0.989 145 S CA 0.814 58.974 58.200 -0.067 0.000 0.951 145 S CB -0.445 62.735 63.200 -0.033 0.000 0.759 145 S HN 0.537 nan 8.310 nan 0.000 0.523 146 K N 1.060 121.412 120.400 -0.079 0.000 2.514 146 K HA 0.239 4.550 4.320 -0.016 0.000 0.207 146 K C 0.082 176.636 176.600 -0.076 0.000 1.035 146 K CA 0.027 56.284 56.287 -0.050 0.000 1.113 146 K CB -0.116 32.392 32.500 0.013 0.000 0.846 146 K HN 0.343 nan 8.250 nan 0.000 0.491 147 N N 1.065 119.686 118.700 -0.132 0.000 2.708 147 N HA -0.255 4.475 4.740 -0.016 0.000 0.249 147 N C -0.737 174.818 175.510 0.074 0.000 1.097 147 N CA 0.594 53.612 53.050 -0.052 0.000 0.710 147 N CB -1.564 36.943 38.487 0.033 0.000 1.032 147 N HN 0.355 nan 8.380 nan 0.000 0.551 148 F N -2.861 117.106 119.950 0.028 0.000 3.084 148 F HA -0.288 4.229 4.527 -0.016 0.000 0.286 148 F C 0.376 176.130 175.800 -0.076 0.000 0.855 148 F CA 1.087 59.073 58.000 -0.022 0.000 1.091 148 F CB -1.680 37.307 39.000 -0.021 0.000 1.177 148 F HN 0.293 nan 8.300 nan 0.000 0.542 149 Q N 0.954 120.728 119.800 -0.043 0.000 2.279 149 Q HA 0.369 4.700 4.340 -0.016 0.000 0.256 149 Q C -1.951 173.746 176.000 -0.506 0.000 0.937 149 Q CA -1.640 53.959 55.803 -0.340 0.000 0.933 149 Q CB 0.880 29.472 28.738 -0.243 0.000 1.189 149 Q HN 0.035 nan 8.270 nan 0.000 0.417 150 P HA 0.038 nan 4.420 nan 0.000 0.274 150 P C -0.418 176.629 177.300 -0.422 0.000 1.231 150 P CA -0.287 62.357 63.100 -0.761 0.000 0.790 150 P CB 0.695 31.573 31.700 -1.369 0.000 0.951 151 S N 1.614 117.272 115.700 -0.070 0.000 2.474 151 S HA 0.170 4.630 4.470 -0.016 0.000 0.276 151 S C 1.338 176.053 174.600 0.191 0.000 1.227 151 S CA -0.525 57.716 58.200 0.069 0.000 1.050 151 S CB -0.632 62.626 63.200 0.097 0.000 0.939 151 S HN 0.334 nan 8.310 nan 0.000 0.490 152 L N 4.157 125.526 121.223 0.244 0.000 2.131 152 L HA -0.080 4.250 4.340 -0.016 0.000 0.210 152 L C 2.640 179.595 176.870 0.142 0.000 1.092 152 L CA 1.478 56.449 54.840 0.218 0.000 0.759 152 L CB -0.335 41.806 42.059 0.136 0.000 0.903 152 L HN 0.775 nan 8.230 nan 0.000 0.435 153 E N 0.375 120.641 120.200 0.111 0.000 2.118 153 E HA -0.259 4.081 4.350 -0.016 0.000 0.195 153 E C 1.936 178.591 176.600 0.092 0.000 0.992 153 E CA 1.429 57.879 56.400 0.085 0.000 0.804 153 E CB 0.118 29.857 29.700 0.065 0.000 0.741 153 E HN 0.522 nan 8.360 nan 0.000 0.458 154 E N -0.255 120.014 120.200 0.114 0.000 2.072 154 E HA -0.134 4.206 4.350 -0.016 0.000 0.190 154 E C 2.216 178.884 176.600 0.113 0.000 0.982 154 E CA 1.058 57.526 56.400 0.113 0.000 0.803 154 E CB 0.159 29.942 29.700 0.138 0.000 0.755 154 E HN 0.130 nan 8.360 nan 0.000 0.453 155 V N 1.590 121.601 119.914 0.162 0.000 2.287 155 V HA -0.309 3.801 4.120 -0.016 0.000 0.248 155 V C 2.378 178.510 176.094 0.064 0.000 1.053 155 V CA 2.242 64.623 62.300 0.135 0.000 1.027 155 V CB -0.469 31.494 31.823 0.234 0.000 0.646 155 V HN 0.305 nan 8.190 nan 0.000 0.447 156 E N 0.251 120.503 120.200 0.087 0.000 2.110 156 E HA -0.173 4.167 4.350 -0.016 0.000 0.193 156 E C 2.194 178.823 176.600 0.049 0.000 0.988 156 E CA 1.239 57.685 56.400 0.076 0.000 0.804 156 E CB -0.464 29.283 29.700 0.080 0.000 0.745 156 E HN 0.592 nan 8.360 nan 0.000 0.458 157 G N 0.357 109.185 108.800 0.047 0.000 2.559 157 G HA2 -0.148 3.802 3.960 -0.016 0.000 0.216 157 G HA3 -0.148 3.802 3.960 -0.016 0.000 0.216 157 G C 1.308 176.219 174.900 0.019 0.000 1.126 157 G CA 0.258 45.378 45.100 0.034 0.000 0.778 157 G HN 0.218 nan 8.290 nan 0.000 0.543 158 L N -0.018 121.209 121.223 0.006 0.000 2.616 158 L HA 0.349 4.679 4.340 -0.016 0.000 0.229 158 L C 0.610 177.460 176.870 -0.034 0.000 1.110 158 L CA -0.303 54.525 54.840 -0.019 0.000 0.884 158 L CB 0.076 42.110 42.059 -0.041 0.000 1.115 158 L HN 0.067 nan 8.230 nan 0.000 0.481 159 L N 1.682 122.892 121.223 -0.022 0.000 2.410 159 L HA 0.174 4.505 4.340 -0.016 0.000 0.273 159 L C 0.032 176.904 176.870 0.005 0.000 1.152 159 L CA -0.099 54.730 54.840 -0.019 0.000 0.855 159 L CB 0.700 42.779 42.059 0.033 0.000 1.129 159 L HN -0.083 nan 8.230 nan 0.000 0.463 160 V N -0.309 119.607 119.914 0.002 0.000 3.155 160 V HA 0.629 4.739 4.120 -0.016 0.000 0.313 160 V C 0.946 177.059 176.094 0.032 0.000 1.162 160 V CA -0.220 62.088 62.300 0.014 0.000 1.048 160 V CB 1.204 33.029 31.823 0.003 0.000 1.092 160 V HN 0.726 nan 8.190 nan 0.000 0.447 161 G N -0.270 108.549 108.800 0.031 0.000 2.450 161 G HA2 -0.157 3.793 3.960 -0.016 0.000 0.220 161 G HA3 -0.157 3.793 3.960 -0.016 0.000 0.220 161 G C 1.168 176.094 174.900 0.043 0.000 1.130 161 G CA 1.033 46.157 45.100 0.039 0.000 0.760 161 G HN 0.647 nan 8.290 nan 0.000 0.557 162 K N 0.444 120.862 120.400 0.030 0.000 2.458 162 K HA 0.175 4.485 4.320 -0.016 0.000 0.194 162 K C 0.823 177.441 176.600 0.029 0.000 1.024 162 K CA -0.017 56.288 56.287 0.030 0.000 1.108 162 K CB 0.081 32.591 32.500 0.015 0.000 0.846 162 K HN 0.316 nan 8.250 nan 0.000 0.518 163 T N 1.953 116.522 114.554 0.026 0.000 2.751 163 T HA 0.102 4.442 4.350 -0.016 0.000 0.290 163 T C 1.037 175.785 174.700 0.081 0.000 0.919 163 T CA 0.228 62.328 62.100 0.001 0.000 1.136 163 T CB 0.813 69.641 68.868 -0.067 0.000 0.875 163 T HN 0.068 nan 8.240 nan 0.000 0.532 164 K N 2.160 122.620 120.400 0.100 0.000 2.348 164 K HA 0.507 4.817 4.320 -0.016 0.000 0.194 164 K C 0.305 177.092 176.600 0.313 0.000 1.052 164 K CA 0.095 56.510 56.287 0.214 0.000 1.004 164 K CB 0.636 33.243 32.500 0.179 0.000 0.873 164 K HN 0.693 nan 8.250 nan 0.000 0.523 165 A N -0.444 122.481 122.820 0.175 0.000 2.604 165 A HA 0.597 4.907 4.320 -0.016 0.000 0.295 165 A C -1.656 175.924 177.584 -0.007 0.000 1.067 165 A CA -0.750 51.409 52.037 0.204 0.000 0.683 165 A CB 1.624 20.773 19.000 0.248 0.000 1.281 165 A HN -0.128 nan 8.150 nan 0.000 0.407 166 V N 1.727 121.667 119.914 0.045 0.000 2.495 166 V HA 0.559 4.670 4.120 -0.016 0.000 0.298 166 V C -0.728 175.454 176.094 0.147 0.000 1.031 166 V CA -0.502 61.797 62.300 -0.001 0.000 0.871 166 V CB 1.405 33.228 31.823 0.001 0.000 0.988 166 V HN 0.844 nan 8.190 nan 0.000 0.432 167 L N 7.459 128.739 121.223 0.096 0.000 2.272 167 L HA 0.701 5.031 4.340 -0.016 0.000 0.289 167 L C -0.391 176.633 176.870 0.258 0.000 1.032 167 L CA 0.075 54.973 54.840 0.097 0.000 0.810 167 L CB 1.030 43.064 42.059 -0.042 0.000 1.205 167 L HN 0.672 nan 8.230 nan 0.000 0.422 168 I N 1.750 122.486 120.570 0.276 0.000 2.530 168 I HA 0.538 4.698 4.170 -0.016 0.000 0.297 168 I C -0.772 175.459 176.117 0.189 0.000 1.011 168 I CA -0.674 60.868 61.300 0.403 0.000 1.107 168 I CB 1.908 40.202 38.000 0.491 0.000 1.285 168 I HN 0.724 nan 8.210 nan 0.000 0.436 169 N N 4.224 123.005 118.700 0.134 0.000 2.623 169 N HA 0.301 5.032 4.740 -0.016 0.000 0.256 169 N C -1.651 173.733 175.510 -0.211 0.000 1.045 169 N CA -0.027 53.037 53.050 0.023 0.000 0.863 169 N CB 1.224 39.819 38.487 0.179 0.000 1.182 169 N HN 0.754 nan 8.380 nan 0.000 0.523 170 S N 3.616 119.225 115.700 -0.152 0.000 2.614 170 S HA 0.528 4.988 4.470 -0.016 0.000 0.288 170 S C -2.813 171.855 174.600 0.112 0.000 1.137 170 S CA -1.192 56.914 58.200 -0.157 0.000 0.992 170 S CB 1.415 64.496 63.200 -0.199 0.000 1.026 170 S HN 0.343 nan 8.310 nan 0.000 0.486 171 P HA 0.142 nan 4.420 nan 0.000 0.269 171 P C -0.803 176.359 177.300 -0.230 0.000 1.215 171 P CA -0.317 62.696 63.100 -0.145 0.000 0.780 171 P CB 0.389 31.947 31.700 -0.237 0.000 0.898 172 N N 2.429 120.942 118.700 -0.313 0.000 2.456 172 N HA 0.108 4.838 4.740 -0.016 0.000 0.288 172 N C -0.885 174.355 175.510 -0.449 0.000 1.059 172 N CA -0.270 52.566 53.050 -0.357 0.000 0.946 172 N CB 0.375 38.628 38.487 -0.389 0.000 1.150 172 N HN 0.265 nan 8.380 nan 0.000 0.479 173 N N 3.571 121.992 118.700 -0.465 0.000 2.417 173 N HA 0.350 5.080 4.740 -0.016 0.000 0.274 173 N C -2.223 172.878 175.510 -0.682 0.000 0.987 173 N CA -2.049 50.593 53.050 -0.681 0.000 0.912 173 N CB 1.726 39.799 38.487 -0.691 0.000 1.177 173 N HN 0.399 nan 8.380 nan 0.000 0.490 174 P HA 0.152 nan 4.420 nan 0.000 0.274 174 P C 0.451 177.186 177.300 -0.943 0.000 1.352 174 P CA 0.228 62.529 63.100 -1.331 0.000 0.947 174 P CB 0.270 30.664 31.700 -2.176 0.000 1.437 175 T N -5.451 108.629 114.554 -0.790 0.000 3.037 175 T HA 0.287 4.628 4.350 -0.016 0.000 0.252 175 T C 1.648 176.271 174.700 -0.128 0.000 1.073 175 T CA 0.907 62.710 62.100 -0.494 0.000 1.091 175 T CB -0.848 67.596 68.868 -0.707 0.000 0.935 175 T HN 0.139 nan 8.240 nan 0.000 0.488 176 G N 1.444 110.137 108.800 -0.179 0.000 2.162 176 G HA2 -0.255 3.695 3.960 -0.016 0.000 0.260 176 G HA3 -0.255 3.695 3.960 -0.016 0.000 0.260 176 G C 0.265 175.152 174.900 -0.023 0.000 0.976 176 G CA 0.385 45.440 45.100 -0.074 0.000 0.655 176 G HN 1.505 nan 8.290 nan 0.000 0.533 177 V N -1.050 118.842 119.914 -0.036 0.000 2.953 177 V HA 0.826 4.936 4.120 -0.016 0.000 0.304 177 V C 0.963 177.036 176.094 -0.035 0.000 1.073 177 V CA -0.402 61.924 62.300 0.044 0.000 1.064 177 V CB 1.700 33.610 31.823 0.145 0.000 1.047 177 V HN 1.564 nan 8.190 nan 0.000 0.478 178 V N 1.931 121.876 119.914 0.053 0.000 2.513 178 V HA 0.576 4.687 4.120 -0.016 0.000 0.299 178 V C -0.629 175.561 176.094 0.160 0.000 1.035 178 V CA -0.897 61.451 62.300 0.080 0.000 0.889 178 V CB 1.110 33.066 31.823 0.222 0.000 0.988 178 V HN 0.812 nan 8.190 nan 0.000 0.440 179 Y N 3.586 123.915 120.300 0.049 0.000 2.359 179 Y HA 0.565 5.104 4.550 -0.018 0.000 0.330 179 Y C 1.031 176.948 175.900 0.027 0.000 1.143 179 Y CA -0.677 57.429 58.100 0.010 0.000 1.318 179 Y CB 0.379 38.872 38.460 0.054 0.000 1.234 179 Y HN 0.618 nan 8.280 nan 0.000 0.522 180 R N 1.872 122.488 120.500 0.194 0.000 2.582 180 R HA 0.133 4.463 4.340 -0.016 0.000 0.271 180 R C 1.553 177.922 176.300 0.116 0.000 1.078 180 R CA -0.428 55.741 56.100 0.115 0.000 1.127 180 R CB 0.149 30.496 30.300 0.080 0.000 1.038 180 R HN 0.749 nan 8.270 nan 0.000 0.500 181 R N 1.414 121.942 120.500 0.047 0.000 2.091 181 R HA -0.203 4.128 4.340 -0.016 0.000 0.238 181 R C 0.863 177.172 176.300 0.015 0.000 1.136 181 R CA 1.929 58.035 56.100 0.010 0.000 0.959 181 R CB 0.157 30.450 30.300 -0.012 0.000 0.856 181 R HN 0.521 nan 8.270 nan 0.000 0.437 182 E N -0.084 120.137 120.200 0.035 0.000 2.077 182 E HA -0.184 4.156 4.350 -0.016 0.000 0.193 182 E C 1.499 178.122 176.600 0.037 0.000 0.989 182 E CA 1.368 57.783 56.400 0.025 0.000 0.800 182 E CB -0.435 29.285 29.700 0.033 0.000 0.746 182 E HN 0.367 nan 8.360 nan 0.000 0.452 183 F N 0.930 120.839 119.950 -0.068 0.000 2.102 183 F HA -0.153 4.363 4.527 -0.018 0.000 0.298 183 F C 1.685 177.436 175.800 -0.082 0.000 1.105 183 F CA 1.350 59.288 58.000 -0.103 0.000 1.239 183 F CB -0.179 38.708 39.000 -0.189 0.000 0.991 183 F HN -0.045 nan 8.300 nan 0.000 0.474 184 L N 0.019 121.139 121.223 -0.172 0.000 2.056 184 L HA -0.185 4.145 4.340 -0.016 0.000 0.207 184 L C 2.398 179.132 176.870 -0.227 0.000 1.078 184 L CA 1.667 56.369 54.840 -0.230 0.000 0.749 184 L CB -0.874 41.159 42.059 -0.044 0.000 0.901 184 L HN 0.169 nan 8.230 nan 0.000 0.433 185 E N 0.245 120.354 120.200 -0.152 0.000 2.051 185 E HA -0.182 4.158 4.350 -0.016 0.000 0.192 185 E C 2.254 178.760 176.600 -0.157 0.000 0.991 185 E CA 1.126 57.447 56.400 -0.131 0.000 0.799 185 E CB -0.366 29.283 29.700 -0.085 0.000 0.748 185 E HN 0.555 nan 8.360 nan 0.000 0.449 186 G N 1.350 110.041 108.800 -0.180 0.000 2.440 186 G HA2 -0.263 3.687 3.960 -0.016 0.000 0.218 186 G HA3 -0.263 3.687 3.960 -0.016 0.000 0.218 186 G C 1.545 176.312 174.900 -0.222 0.000 1.154 186 G CA 0.561 45.556 45.100 -0.175 0.000 0.767 186 G HN 0.111 nan 8.290 nan 0.000 0.552 187 L N 0.676 121.672 121.223 -0.377 0.000 2.046 187 L HA 0.008 4.338 4.340 -0.016 0.000 0.208 187 L C 2.970 179.743 176.870 -0.161 0.000 1.077 187 L CA 1.275 55.943 54.840 -0.286 0.000 0.747 187 L CB -0.496 41.294 42.059 -0.449 0.000 0.896 187 L HN 0.088 nan 8.230 nan 0.000 0.432 188 V N -0.497 119.308 119.914 -0.182 0.000 2.407 188 V HA -0.289 3.821 4.120 -0.016 0.000 0.248 188 V C 2.725 178.704 176.094 -0.192 0.000 1.055 188 V CA 1.870 64.066 62.300 -0.174 0.000 1.049 188 V CB -0.604 31.126 31.823 -0.155 0.000 0.662 188 V HN 0.432 nan 8.190 nan 0.000 0.455 189 R N -0.900 119.504 120.500 -0.159 0.000 2.075 189 R HA -0.103 4.227 4.340 -0.016 0.000 0.232 189 R C 2.186 178.393 176.300 -0.154 0.000 1.126 189 R CA 1.255 57.272 56.100 -0.139 0.000 0.963 189 R CB -0.393 29.846 30.300 -0.101 0.000 0.858 189 R HN 0.353 nan 8.270 nan 0.000 0.435 190 L N 0.421 121.565 121.223 -0.132 0.000 2.141 190 L HA -0.045 4.285 4.340 -0.016 0.000 0.209 190 L C 2.091 178.735 176.870 -0.377 0.000 1.094 190 L CA 1.747 56.538 54.840 -0.082 0.000 0.763 190 L CB -0.510 41.615 42.059 0.109 0.000 0.908 190 L HN 0.128 nan 8.230 nan 0.000 0.437 191 A N -0.796 121.605 122.820 -0.699 0.000 1.930 191 A HA -0.239 4.072 4.320 -0.016 0.000 0.217 191 A C 2.424 179.560 177.584 -0.746 0.000 1.175 191 A CA 1.833 53.051 52.037 -1.365 0.000 0.627 191 A CB -0.472 18.006 19.000 -0.870 0.000 0.815 191 A HN 0.467 nan 8.150 nan 0.000 0.443 192 K N -0.088 120.056 120.400 -0.426 0.000 2.062 192 K HA -0.080 4.230 4.320 -0.016 0.000 0.205 192 K C 2.147 178.618 176.600 -0.215 0.000 1.051 192 K CA 1.452 57.573 56.287 -0.277 0.000 0.941 192 K CB -0.172 32.211 32.500 -0.195 0.000 0.719 192 K HN 0.358 nan 8.250 nan 0.000 0.440 193 K N -0.066 120.223 120.400 -0.185 0.000 2.063 193 K HA -0.121 4.190 4.320 -0.016 0.000 0.208 193 K C 1.309 177.860 176.600 -0.083 0.000 1.048 193 K CA 1.228 57.451 56.287 -0.106 0.000 0.928 193 K CB 0.219 32.679 32.500 -0.067 0.000 0.713 193 K HN 0.022 nan 8.250 nan 0.000 0.442 194 R N 0.195 120.632 120.500 -0.105 0.000 2.508 194 R HA 0.059 4.389 4.340 -0.016 0.000 0.300 194 R C -0.334 175.971 176.300 0.008 0.000 0.970 194 R CA -0.140 55.968 56.100 0.012 0.000 1.102 194 R CB -0.288 30.122 30.300 0.183 0.000 1.246 194 R HN 0.255 nan 8.270 nan 0.000 0.539 195 N N 1.274 119.868 118.700 -0.176 0.000 2.648 195 N HA -0.217 4.513 4.740 -0.016 0.000 0.265 195 N C -1.277 174.194 175.510 -0.064 0.000 1.100 195 N CA 0.529 53.474 53.050 -0.175 0.000 0.715 195 N CB -1.086 37.347 38.487 -0.088 0.000 0.881 195 N HN 0.259 nan 8.380 nan 0.000 0.548 196 F N -0.937 118.939 119.950 -0.124 0.000 2.650 196 F HA 0.729 5.248 4.527 -0.013 0.000 0.320 196 F C -0.549 175.156 175.800 -0.159 0.000 1.091 196 F CA -1.481 56.465 58.000 -0.091 0.000 0.962 196 F CB 0.719 39.728 39.000 0.015 0.000 1.363 196 F HN -0.054 nan 8.300 nan 0.000 0.482 197 Y N 1.540 122.020 120.300 0.300 0.000 2.310 197 Y HA 0.582 5.122 4.550 -0.016 0.000 0.326 197 Y C 0.115 176.192 175.900 0.294 0.000 1.151 197 Y CA -0.625 57.590 58.100 0.192 0.000 1.195 197 Y CB 1.196 39.735 38.460 0.131 0.000 1.210 197 Y HN 0.406 nan 8.280 nan 0.000 0.483 198 I N 4.811 125.586 120.570 0.342 0.000 2.321 198 I HA 0.286 4.446 4.170 -0.016 0.000 0.291 198 I C -0.635 175.610 176.117 0.213 0.000 0.998 198 I CA -0.240 61.227 61.300 0.279 0.000 1.227 198 I CB 0.676 38.788 38.000 0.187 0.000 1.368 198 I HN 0.390 nan 8.210 nan 0.000 0.466 199 I N 5.419 126.088 120.570 0.165 0.000 2.330 199 I HA 0.229 4.389 4.170 -0.016 0.000 0.289 199 I C 0.138 176.285 176.117 0.051 0.000 1.001 199 I CA -0.084 61.253 61.300 0.062 0.000 1.193 199 I CB 1.541 39.516 38.000 -0.042 0.000 1.345 199 I HN 0.471 nan 8.210 nan 0.000 0.461 200 S N 4.760 120.479 115.700 0.032 0.000 2.530 200 S HA 0.234 4.694 4.470 -0.016 0.000 0.322 200 S C -0.763 173.777 174.600 -0.099 0.000 1.085 200 S CA -0.660 57.555 58.200 0.024 0.000 1.096 200 S CB 0.723 63.975 63.200 0.086 0.000 0.988 200 S HN 0.560 nan 8.310 nan 0.000 0.466 201 D N 3.851 124.205 120.400 -0.077 0.000 2.456 201 D HA 0.220 4.850 4.640 -0.016 0.000 0.219 201 D C 0.163 176.377 176.300 -0.144 0.000 1.126 201 D CA -0.174 53.749 54.000 -0.128 0.000 0.890 201 D CB 0.696 41.501 40.800 0.007 0.000 1.025 201 D HN 0.654 nan 8.370 nan 0.000 0.511 202 E N 2.461 122.501 120.200 -0.267 0.000 2.585 202 E HA 0.034 4.374 4.350 -0.016 0.000 0.206 202 E C 1.818 178.243 176.600 -0.292 0.000 1.007 202 E CA -0.046 56.239 56.400 -0.192 0.000 1.028 202 E CB 0.783 30.431 29.700 -0.087 0.000 1.087 202 E HN 0.437 nan 8.360 nan 0.000 0.455 203 V N -1.684 117.997 119.914 -0.388 0.000 2.688 203 V HA -0.250 3.860 4.120 -0.016 0.000 0.256 203 V C 1.309 177.041 176.094 -0.604 0.000 1.084 203 V CA 1.393 63.375 62.300 -0.530 0.000 1.103 203 V CB -0.839 30.586 31.823 -0.662 0.000 0.688 203 V HN 0.298 nan 8.190 nan 0.000 0.480 204 Y N 2.218 122.310 120.300 -0.348 0.000 2.493 204 Y HA 0.199 4.739 4.550 -0.018 0.000 0.275 204 Y C 1.987 177.607 175.900 -0.467 0.000 1.183 204 Y CA -0.015 57.847 58.100 -0.397 0.000 1.258 204 Y CB -0.443 37.756 38.460 -0.435 0.000 1.108 204 Y HN 0.493 nan 8.280 nan 0.000 0.521 205 D N -1.566 118.608 120.400 -0.376 0.000 2.263 205 D HA -0.149 4.481 4.640 -0.016 0.000 0.208 205 D C 1.809 177.819 176.300 -0.484 0.000 0.971 205 D CA 1.153 54.770 54.000 -0.639 0.000 0.867 205 D CB -0.273 40.274 40.800 -0.423 0.000 0.929 205 D HN 0.113 nan 8.370 nan 0.000 0.492 206 S N -0.497 115.018 115.700 -0.309 0.000 2.387 206 S HA 0.080 4.540 4.470 -0.016 0.000 0.226 206 S C 1.192 175.634 174.600 -0.263 0.000 1.026 206 S CA 0.102 58.156 58.200 -0.243 0.000 0.972 206 S CB -0.171 62.898 63.200 -0.218 0.000 0.814 206 S HN 0.275 nan 8.310 nan 0.000 0.477 207 L N 3.175 124.216 121.223 -0.304 0.000 2.423 207 L HA 0.287 4.617 4.340 -0.016 0.000 0.249 207 L C -0.609 175.856 176.870 -0.676 0.000 1.276 207 L CA -0.564 54.059 54.840 -0.361 0.000 1.199 207 L CB -0.113 41.788 42.059 -0.265 0.000 1.407 207 L HN 0.076 nan 8.230 nan 0.000 0.410 208 V N -2.217 117.298 119.914 -0.665 0.000 2.735 208 V HA 0.431 4.541 4.120 -0.016 0.000 0.310 208 V C -0.502 175.261 176.094 -0.552 0.000 1.061 208 V CA -0.668 61.222 62.300 -0.683 0.000 0.913 208 V CB 1.688 33.300 31.823 -0.352 0.000 1.005 208 V HN 0.321 nan 8.190 nan 0.000 0.428 209 Y N 1.132 121.459 120.300 0.046 0.000 2.660 209 Y HA 0.661 5.201 4.550 -0.016 0.000 0.254 209 Y C 0.833 176.772 175.900 0.065 0.000 1.176 209 Y CA -0.465 57.672 58.100 0.062 0.000 1.195 209 Y CB 0.636 39.145 38.460 0.081 0.000 1.190 209 Y HN 0.809 nan 8.280 nan 0.000 0.535 210 T N -0.859 113.773 114.554 0.129 0.000 2.843 210 T HA 0.185 4.526 4.350 -0.016 0.000 0.302 210 T C -0.050 174.712 174.700 0.103 0.000 1.232 210 T CA -0.453 61.721 62.100 0.123 0.000 1.009 210 T CB 1.784 70.732 68.868 0.133 0.000 1.254 210 T HN -0.123 nan 8.240 nan 0.000 0.504 211 D N 1.222 121.679 120.400 0.096 0.000 2.347 211 D HA 0.133 4.763 4.640 -0.016 0.000 0.213 211 D C 1.749 178.109 176.300 0.100 0.000 0.985 211 D CA 0.757 54.811 54.000 0.089 0.000 0.879 211 D CB 0.340 41.181 40.800 0.068 0.000 0.919 211 D HN 0.776 nan 8.370 nan 0.000 0.526 212 E N 0.310 120.575 120.200 0.108 0.000 2.476 212 E HA 0.011 4.352 4.350 -0.016 0.000 0.191 212 E C 0.432 177.102 176.600 0.116 0.000 1.064 212 E CA -0.462 55.995 56.400 0.096 0.000 0.866 212 E CB -0.992 28.760 29.700 0.087 0.000 0.952 212 E HN 0.193 nan 8.360 nan 0.000 0.492 213 F N 2.254 122.226 119.950 0.036 0.000 2.543 213 F HA 0.360 4.877 4.527 -0.017 0.000 0.375 213 F C 0.681 176.522 175.800 0.068 0.000 1.075 213 F CA 0.630 58.653 58.000 0.038 0.000 1.225 213 F CB 1.142 40.151 39.000 0.016 0.000 1.099 213 F HN -0.066 nan 8.300 nan 0.000 0.561 214 T N 4.454 118.476 114.554 -0.886 0.000 2.812 214 T HA 0.437 4.778 4.350 -0.016 0.000 0.282 214 T C -0.424 173.668 174.700 -1.013 0.000 0.990 214 T CA -0.665 60.992 62.100 -0.738 0.000 0.960 214 T CB 1.094 69.804 68.868 -0.264 0.000 0.948 214 T HN 0.760 nan 8.240 nan 0.000 0.438 215 S N 3.444 118.750 115.700 -0.657 0.000 2.592 215 S HA 0.255 4.716 4.470 -0.016 0.000 0.271 215 S C 1.487 175.955 174.600 -0.220 0.000 1.326 215 S CA -0.811 57.205 58.200 -0.307 0.000 1.024 215 S CB 0.221 63.301 63.200 -0.200 0.000 0.921 215 S HN 0.748 nan 8.310 nan 0.000 0.527 216 I N 4.273 124.783 120.570 -0.099 0.000 2.399 216 I HA -0.150 4.011 4.170 -0.016 0.000 0.254 216 I C 1.650 177.636 176.117 -0.218 0.000 1.146 216 I CA 1.573 62.814 61.300 -0.098 0.000 1.412 216 I CB -0.282 37.720 38.000 0.004 0.000 1.076 216 I HN 0.754 nan 8.210 nan 0.000 0.432 217 L N -0.526 120.471 121.223 -0.376 0.000 2.395 217 L HA -0.088 4.242 4.340 -0.016 0.000 0.218 217 L C 1.703 178.366 176.870 -0.344 0.000 1.130 217 L CA 0.515 55.033 54.840 -0.536 0.000 0.826 217 L CB -0.779 40.703 42.059 -0.961 0.000 0.941 217 L HN 0.191 nan 8.230 nan 0.000 0.451 218 D N 0.187 120.449 120.400 -0.231 0.000 2.269 218 D HA -0.093 4.537 4.640 -0.016 0.000 0.208 218 D C 1.888 178.135 176.300 -0.089 0.000 0.963 218 D CA 1.392 55.356 54.000 -0.060 0.000 0.864 218 D CB 0.447 41.232 40.800 -0.026 0.000 0.936 218 D HN 0.382 nan 8.370 nan 0.000 0.505 219 V N -2.187 117.648 119.914 -0.132 0.000 3.477 219 V HA 0.245 4.355 4.120 -0.016 0.000 0.297 219 V C 0.476 176.487 176.094 -0.139 0.000 1.433 219 V CA -0.157 62.072 62.300 -0.118 0.000 1.052 219 V CB 0.261 32.018 31.823 -0.110 0.000 0.895 219 V HN 0.003 nan 8.190 nan 0.000 0.438 220 S N -0.076 115.515 115.700 -0.181 0.000 2.578 220 S HA 0.705 5.165 4.470 -0.016 0.000 0.301 220 S C -0.661 173.811 174.600 -0.213 0.000 1.091 220 S CA -0.411 57.665 58.200 -0.206 0.000 1.032 220 S CB 2.050 65.092 63.200 -0.264 0.000 1.064 220 S HN 0.308 nan 8.310 nan 0.000 0.508 221 E N 0.750 120.839 120.200 -0.185 0.000 2.114 221 E HA 0.655 4.995 4.350 -0.016 0.000 0.266 221 E C 0.681 177.176 176.600 -0.175 0.000 0.896 221 E CA -0.206 56.101 56.400 -0.156 0.000 0.750 221 E CB 0.519 30.159 29.700 -0.101 0.000 1.121 221 E HN 1.642 nan 8.360 nan 0.000 0.413 222 G N 1.231 109.904 108.800 -0.211 0.000 2.796 222 G HA2 -0.239 3.711 3.960 -0.016 0.000 0.226 222 G HA3 -0.239 3.711 3.960 -0.016 0.000 0.226 222 G C -0.164 174.551 174.900 -0.308 0.000 1.381 222 G CA -0.106 44.911 45.100 -0.138 0.000 0.867 222 G HN 0.627 nan 8.290 nan 0.000 0.552 223 F N -0.063 119.881 119.950 -0.011 0.000 2.724 223 F HA 0.276 4.793 4.527 -0.018 0.000 0.310 223 F C 1.806 177.631 175.800 0.041 0.000 1.107 223 F CA 0.112 58.120 58.000 0.015 0.000 1.218 223 F CB 0.780 39.792 39.000 0.020 0.000 1.042 223 F HN 0.371 nan 8.300 nan 0.000 0.540 224 D N 0.650 121.127 120.400 0.128 0.000 2.182 224 D HA -0.092 4.538 4.640 -0.016 0.000 0.201 224 D C 1.651 177.992 176.300 0.069 0.000 0.986 224 D CA 1.337 55.393 54.000 0.093 0.000 0.847 224 D CB 0.038 40.845 40.800 0.012 0.000 0.942 224 D HN 0.296 nan 8.370 nan 0.000 0.467 225 R N -0.510 119.992 120.500 0.004 0.000 2.577 225 R HA 0.243 4.573 4.340 -0.016 0.000 0.344 225 R C -0.285 176.113 176.300 0.163 0.000 1.037 225 R CA -0.222 55.832 56.100 -0.077 0.000 1.102 225 R CB 1.405 31.556 30.300 -0.248 0.000 1.313 225 R HN 0.002 nan 8.270 nan 0.000 0.561 226 I N 1.375 122.084 120.570 0.231 0.000 2.433 226 I HA 0.309 4.469 4.170 -0.016 0.000 0.292 226 I C -0.267 176.053 176.117 0.338 0.000 1.001 226 I CA -0.974 60.459 61.300 0.222 0.000 1.119 226 I CB 2.111 40.134 38.000 0.039 0.000 1.289 226 I HN -0.273 nan 8.210 nan 0.000 0.438 227 V N 7.293 127.361 119.914 0.257 0.000 2.376 227 V HA 0.268 4.379 4.120 -0.016 0.000 0.287 227 V C -0.775 175.441 176.094 0.203 0.000 1.015 227 V CA -0.778 61.633 62.300 0.185 0.000 0.834 227 V CB 1.560 33.394 31.823 0.019 0.000 1.001 227 V HN 0.570 nan 8.190 nan 0.000 0.428 228 Y N 6.269 126.657 120.300 0.147 0.000 2.335 228 Y HA 0.711 5.252 4.550 -0.015 0.000 0.339 228 Y C -0.365 175.561 175.900 0.043 0.000 0.987 228 Y CA -0.607 57.568 58.100 0.124 0.000 1.140 228 Y CB 1.050 39.663 38.460 0.256 0.000 1.173 228 Y HN 0.544 nan 8.280 nan 0.000 0.486 229 I N 7.011 127.282 120.570 -0.497 0.000 2.465 229 I HA 0.373 4.533 4.170 -0.016 0.000 0.291 229 I C -0.557 175.111 176.117 -0.748 0.000 1.014 229 I CA -0.643 60.368 61.300 -0.481 0.000 1.093 229 I CB 1.674 39.508 38.000 -0.276 0.000 1.267 229 I HN 0.690 nan 8.210 nan 0.000 0.431 230 N N 2.974 121.168 118.700 -0.844 0.000 3.344 230 N HA 0.810 5.540 4.740 -0.016 0.000 0.296 230 N C -0.983 173.862 175.510 -1.108 0.000 1.571 230 N CA -0.225 52.287 53.050 -0.896 0.000 0.844 230 N CB 2.559 40.647 38.487 -0.665 0.000 1.718 230 N HN 0.799 nan 8.380 nan 0.000 0.589 231 G N -0.804 107.485 108.800 -0.851 0.000 2.320 231 G HA2 0.305 4.255 3.960 -0.016 0.000 0.296 231 G HA3 0.305 4.255 3.960 -0.016 0.000 0.296 231 G C -1.167 173.466 174.900 -0.444 0.000 1.306 231 G CA -0.481 44.284 45.100 -0.558 0.000 0.836 231 G HN 0.298 nan 8.290 nan 0.000 0.517 232 F N 0.457 120.412 119.950 0.009 0.000 2.721 232 F HA 0.252 4.769 4.527 -0.017 0.000 0.301 232 F C 2.581 178.430 175.800 0.082 0.000 1.096 232 F CA 0.750 58.803 58.000 0.088 0.000 1.308 232 F CB 0.948 39.949 39.000 0.001 0.000 1.086 232 F HN 0.339 nan 8.300 nan 0.000 0.587 233 S N 0.280 116.060 115.700 0.134 0.000 2.359 233 S HA -0.145 4.315 4.470 -0.016 0.000 0.224 233 S C 2.147 176.785 174.600 0.064 0.000 1.035 233 S CA 1.356 59.622 58.200 0.110 0.000 1.018 233 S CB -0.024 63.194 63.200 0.030 0.000 0.876 233 S HN 0.194 nan 8.310 nan 0.000 0.448 234 K N 1.200 121.554 120.400 -0.076 0.000 2.168 234 K HA 0.164 4.474 4.320 -0.016 0.000 0.201 234 K C 2.497 179.041 176.600 -0.094 0.000 1.049 234 K CA 1.142 57.370 56.287 -0.098 0.000 0.974 234 K CB -1.090 31.190 32.500 -0.366 0.000 0.792 234 K HN 0.493 nan 8.250 nan 0.000 0.463 235 S N 0.863 116.483 115.700 -0.134 0.000 2.382 235 S HA -0.161 4.300 4.470 -0.016 0.000 0.228 235 S C 1.259 175.649 174.600 -0.349 0.000 1.027 235 S CA 1.231 59.293 58.200 -0.230 0.000 0.991 235 S CB -0.387 62.691 63.200 -0.203 0.000 0.823 235 S HN 0.411 nan 8.310 nan 0.000 0.469 236 H N 0.042 119.138 119.070 0.043 0.000 2.581 236 H HA 0.515 5.061 4.556 -0.017 0.000 0.275 236 H C 0.462 175.860 175.328 0.117 0.000 1.126 236 H CA 0.006 56.107 56.048 0.087 0.000 1.097 236 H CB 0.449 30.296 29.762 0.142 0.000 1.626 236 H HN 0.338 nan 8.280 nan 0.000 0.565 237 S N 0.869 116.677 115.700 0.180 0.000 3.550 237 S HA -0.234 4.226 4.470 -0.016 0.000 0.372 237 S C 0.485 175.254 174.600 0.281 0.000 0.966 237 S CA 0.553 58.883 58.200 0.218 0.000 1.229 237 S CB -1.158 62.199 63.200 0.262 0.000 0.917 237 S HN 0.556 nan 8.310 nan 0.000 0.496 238 M N 1.033 120.814 119.600 0.302 0.000 2.778 238 M HA 0.090 4.560 4.480 -0.016 0.000 0.359 238 M C 1.694 178.243 176.300 0.415 0.000 1.216 238 M CA 0.400 55.958 55.300 0.431 0.000 0.935 238 M CB 0.241 33.005 32.600 0.274 0.000 1.330 238 M HN 0.569 nan 8.290 nan 0.000 0.516 239 T N -2.282 112.436 114.554 0.275 0.000 2.665 239 T HA -0.156 4.184 4.350 -0.016 0.000 0.268 239 T C 1.857 176.664 174.700 0.177 0.000 1.035 239 T CA 1.906 64.127 62.100 0.201 0.000 1.151 239 T CB -0.762 68.203 68.868 0.162 0.000 0.862 239 T HN 0.583 nan 8.240 nan 0.000 0.438 240 G N -0.658 108.219 108.800 0.128 0.000 2.598 240 G HA2 0.018 3.968 3.960 -0.016 0.000 0.215 240 G HA3 0.018 3.968 3.960 -0.016 0.000 0.215 240 G C 1.044 175.903 174.900 -0.069 0.000 1.131 240 G CA -0.009 45.091 45.100 -0.001 0.000 0.785 240 G HN 0.637 nan 8.290 nan 0.000 0.539 241 W N 0.188 121.524 121.300 0.059 0.000 2.436 241 W HA 0.161 4.811 4.660 -0.017 0.000 0.284 241 W C 0.802 177.349 176.519 0.047 0.000 1.225 241 W CA 0.263 57.635 57.345 0.044 0.000 1.271 241 W CB 0.325 29.802 29.460 0.028 0.000 1.114 241 W HN 0.003 nan 8.180 nan 0.000 0.559 242 R N -0.618 120.040 120.500 0.263 0.000 3.144 242 R HA -0.140 4.190 4.340 -0.016 0.000 0.255 242 R C -1.397 175.018 176.300 0.191 0.000 0.949 242 R CA 0.513 56.723 56.100 0.182 0.000 0.649 242 R CB -3.028 27.346 30.300 0.125 0.000 1.229 242 R HN 0.094 nan 8.270 nan 0.000 0.440 243 V N -0.541 119.506 119.914 0.222 0.000 2.443 243 V HA 0.897 5.007 4.120 -0.016 0.000 0.293 243 V C 0.962 177.230 176.094 0.290 0.000 1.021 243 V CA -0.124 62.312 62.300 0.227 0.000 0.848 243 V CB 2.276 34.196 31.823 0.162 0.000 0.998 243 V HN 0.606 nan 8.190 nan 0.000 0.424 244 G N 3.193 112.120 108.800 0.212 0.000 2.866 244 G HA2 0.881 4.831 3.960 -0.016 0.000 0.289 244 G HA3 0.881 4.831 3.960 -0.016 0.000 0.289 244 G C -1.735 173.255 174.900 0.149 0.000 1.396 244 G CA -0.680 44.461 45.100 0.068 0.000 0.848 244 G HN 0.960 nan 8.290 nan 0.000 0.515 245 Y N -2.227 118.085 120.300 0.020 0.000 2.656 245 Y HA 0.782 5.323 4.550 -0.015 0.000 0.334 245 Y C -1.662 174.229 175.900 -0.015 0.000 1.179 245 Y CA -1.558 56.550 58.100 0.013 0.000 1.050 245 Y CB 1.667 40.146 38.460 0.032 0.000 1.308 245 Y HN 0.660 nan 8.280 nan 0.000 0.456 246 L N 3.214 124.555 121.223 0.196 0.000 2.365 246 L HA 0.801 5.131 4.340 -0.016 0.000 0.273 246 L C -1.643 175.324 176.870 0.163 0.000 1.000 246 L CA -0.842 54.067 54.840 0.115 0.000 0.819 246 L CB 1.490 43.557 42.059 0.014 0.000 1.284 246 L HN 0.750 nan 8.230 nan 0.000 0.418 247 I N 4.102 124.783 120.570 0.186 0.000 2.465 247 I HA 0.590 4.750 4.170 -0.016 0.000 0.291 247 I C -0.185 175.881 176.117 -0.085 0.000 1.014 247 I CA -0.171 61.122 61.300 -0.011 0.000 1.093 247 I CB 1.887 39.856 38.000 -0.052 0.000 1.267 247 I HN 0.647 nan 8.210 nan 0.000 0.431 248 S N 2.776 118.326 115.700 -0.251 0.000 2.929 248 S HA 0.483 4.944 4.470 -0.016 0.000 0.311 248 S C -0.594 173.917 174.600 -0.149 0.000 1.213 248 S CA -0.410 57.743 58.200 -0.077 0.000 0.908 248 S CB 1.227 64.452 63.200 0.041 0.000 1.287 248 S HN 0.742 nan 8.310 nan 0.000 0.594 249 S N 0.727 116.476 115.700 0.081 0.000 2.576 249 S HA 0.229 4.689 4.470 -0.016 0.000 0.272 249 S C 0.863 175.460 174.600 -0.005 0.000 1.352 249 S CA 0.048 58.289 58.200 0.068 0.000 1.021 249 S CB 0.059 63.338 63.200 0.131 0.000 0.887 249 S HN 0.727 nan 8.310 nan 0.000 0.542 250 E N 0.782 120.979 120.200 -0.005 0.000 2.118 250 E HA -0.196 4.145 4.350 -0.016 0.000 0.195 250 E C 1.989 178.590 176.600 0.001 0.000 0.992 250 E CA 1.260 57.652 56.400 -0.014 0.000 0.804 250 E CB -0.130 29.566 29.700 -0.007 0.000 0.741 250 E HN 0.754 nan 8.360 nan 0.000 0.458 251 K N 0.670 121.084 120.400 0.022 0.000 2.026 251 K HA -0.148 4.162 4.320 -0.016 0.000 0.208 251 K C 2.068 178.677 176.600 0.015 0.000 1.048 251 K CA 1.183 57.486 56.287 0.027 0.000 0.929 251 K CB 0.053 32.583 32.500 0.051 0.000 0.713 251 K HN -0.041 nan 8.250 nan 0.000 0.439 252 V N 1.179 121.104 119.914 0.018 0.000 2.358 252 V HA -0.224 3.886 4.120 -0.016 0.000 0.246 252 V C 2.405 178.471 176.094 -0.046 0.000 1.047 252 V CA 1.953 64.236 62.300 -0.028 0.000 1.035 252 V CB -0.647 31.153 31.823 -0.039 0.000 0.658 252 V HN 0.493 nan 8.190 nan 0.000 0.452 253 A N -0.384 122.413 122.820 -0.039 0.000 1.933 253 A HA -0.228 4.082 4.320 -0.016 0.000 0.218 253 A C 2.393 179.955 177.584 -0.036 0.000 1.175 253 A CA 2.485 54.494 52.037 -0.046 0.000 0.628 253 A CB -0.937 18.029 19.000 -0.058 0.000 0.814 253 A HN 0.499 nan 8.150 nan 0.000 0.444 254 T N 0.175 114.713 114.554 -0.026 0.000 2.746 254 T HA -0.017 4.323 4.350 -0.016 0.000 0.267 254 T C 2.229 176.916 174.700 -0.021 0.000 1.039 254 T CA 1.575 63.664 62.100 -0.019 0.000 1.142 254 T CB -0.414 68.449 68.868 -0.008 0.000 0.866 254 T HN 0.601 nan 8.240 nan 0.000 0.444 255 A N 0.878 123.685 122.820 -0.023 0.000 1.902 255 A HA -0.038 4.272 4.320 -0.016 0.000 0.217 255 A C 2.560 180.120 177.584 -0.039 0.000 1.181 255 A CA 1.277 53.298 52.037 -0.026 0.000 0.623 255 A CB -0.978 18.001 19.000 -0.035 0.000 0.818 255 A HN 0.355 nan 8.150 nan 0.000 0.443 256 V N 0.909 120.790 119.914 -0.054 0.000 2.490 256 V HA -0.229 3.881 4.120 -0.016 0.000 0.250 256 V C 3.008 179.077 176.094 -0.041 0.000 1.061 256 V CA 2.290 64.555 62.300 -0.059 0.000 1.064 256 V CB -0.780 31.003 31.823 -0.066 0.000 0.670 256 V HN 0.840 nan 8.190 nan 0.000 0.461 257 S N -0.030 115.646 115.700 -0.039 0.000 2.368 257 S HA -0.233 4.227 4.470 -0.016 0.000 0.224 257 S C 1.985 176.542 174.600 -0.071 0.000 1.029 257 S CA 1.418 59.591 58.200 -0.045 0.000 0.988 257 S CB -0.367 62.809 63.200 -0.041 0.000 0.838 257 S HN 0.607 nan 8.310 nan 0.000 0.462 258 K N 0.606 120.972 120.400 -0.056 0.000 2.032 258 K HA -0.035 4.275 4.320 -0.016 0.000 0.209 258 K C 2.113 178.700 176.600 -0.023 0.000 1.048 258 K CA 1.646 57.901 56.287 -0.054 0.000 0.927 258 K CB -0.408 32.112 32.500 0.035 0.000 0.712 258 K HN 0.352 nan 8.250 nan 0.000 0.441 259 I N 1.363 121.937 120.570 0.006 0.000 2.142 259 I HA -0.265 3.896 4.170 -0.016 0.000 0.240 259 I C 2.574 178.707 176.117 0.028 0.000 1.078 259 I CA 1.528 62.846 61.300 0.030 0.000 1.343 259 I CB -1.217 36.768 38.000 -0.025 0.000 1.046 259 I HN 0.232 nan 8.210 nan 0.000 0.405 260 Q N 0.920 120.719 119.800 -0.002 0.000 2.112 260 Q HA -0.218 4.112 4.340 -0.016 0.000 0.206 260 Q C 2.507 178.490 176.000 -0.028 0.000 0.987 260 Q CA 2.623 58.431 55.803 0.008 0.000 0.858 260 Q CB -0.419 28.318 28.738 -0.001 0.000 0.905 260 Q HN 0.400 nan 8.270 nan 0.000 0.420 261 S N -1.273 114.354 115.700 -0.121 0.000 2.368 261 S HA -0.155 4.306 4.470 -0.016 0.000 0.224 261 S C 1.582 176.047 174.600 -0.225 0.000 1.029 261 S CA 1.157 59.220 58.200 -0.229 0.000 0.988 261 S CB -0.311 62.647 63.200 -0.404 0.000 0.838 261 S HN 0.607 nan 8.310 nan 0.000 0.462 262 H N 0.462 119.536 119.070 0.007 0.000 2.544 262 H HA 0.167 4.713 4.556 -0.017 0.000 0.269 262 H C 2.334 177.679 175.328 0.029 0.000 0.970 262 H CA 1.471 57.525 56.048 0.009 0.000 1.219 262 H CB -0.289 29.478 29.762 0.009 0.000 1.421 262 H HN 0.675 nan 8.280 nan 0.000 0.555 263 T N -1.763 112.873 114.554 0.137 0.000 2.898 263 T HA -0.061 4.279 4.350 -0.016 0.000 0.241 263 T C 2.020 176.778 174.700 0.097 0.000 1.024 263 T CA 1.361 63.538 62.100 0.129 0.000 1.174 263 T CB -0.496 68.473 68.868 0.168 0.000 0.873 263 T HN 0.307 nan 8.240 nan 0.000 0.422 264 T N -1.631 112.973 114.554 0.082 0.000 2.985 264 T HA 0.421 4.761 4.350 -0.016 0.000 0.254 264 T C 0.993 175.728 174.700 0.059 0.000 1.021 264 T CA 0.567 62.711 62.100 0.073 0.000 0.957 264 T CB -0.245 68.671 68.868 0.079 0.000 1.047 264 T HN 0.557 nan 8.240 nan 0.000 0.511 265 S N 0.404 116.119 115.700 0.025 0.000 3.109 265 S HA -0.248 4.212 4.470 -0.016 0.000 0.632 265 S C 0.701 175.317 174.600 0.027 0.000 2.927 265 S CA 0.431 58.624 58.200 -0.011 0.000 3.233 265 S CB -1.831 61.337 63.200 -0.053 0.000 0.325 265 S HN 1.621 nan 8.310 nan 0.000 1.720 266 C N 2.539 121.861 119.300 0.036 0.000 2.702 266 C HA 0.542 4.993 4.460 -0.016 0.000 0.411 266 C C 1.284 176.330 174.990 0.092 0.000 1.286 266 C CA -0.329 58.728 59.018 0.065 0.000 1.979 266 C CB -1.763 26.033 27.740 0.094 0.000 2.728 266 C HN 0.988 nan 8.230 nan 0.000 0.652 267 I N 0.601 121.218 120.570 0.078 0.000 3.021 267 I HA 0.250 4.411 4.170 -0.016 0.000 0.303 267 I C 0.772 176.950 176.117 0.102 0.000 1.044 267 I CA -0.367 60.986 61.300 0.089 0.000 1.266 267 I CB 0.200 38.250 38.000 0.083 0.000 1.447 267 I HN 0.848 nan 8.210 nan 0.000 0.593 268 N N 2.672 121.440 118.700 0.114 0.000 2.223 268 N HA -0.099 4.631 4.740 -0.016 0.000 0.271 268 N C 0.714 176.306 175.510 0.137 0.000 1.315 268 N CA 0.764 53.894 53.050 0.133 0.000 0.835 268 N CB 0.770 39.341 38.487 0.140 0.000 1.066 268 N HN 0.810 nan 8.380 nan 0.000 0.486 269 T N 3.347 118.002 114.554 0.168 0.000 2.821 269 T HA -0.093 4.247 4.350 -0.016 0.000 0.267 269 T C 1.962 176.755 174.700 0.154 0.000 1.046 269 T CA 1.157 63.360 62.100 0.171 0.000 1.139 269 T CB 0.049 69.097 68.868 0.301 0.000 0.871 269 T HN 0.441 nan 8.240 nan 0.000 0.454 270 V N 1.996 122.089 119.914 0.297 0.000 2.332 270 V HA -0.194 3.916 4.120 -0.016 0.000 0.248 270 V C 2.945 179.183 176.094 0.239 0.000 1.055 270 V CA 1.690 64.197 62.300 0.344 0.000 1.038 270 V CB -1.345 30.747 31.823 0.449 0.000 0.651 270 V HN 0.531 nan 8.190 nan 0.000 0.450 271 A N -0.675 122.319 122.820 0.290 0.000 1.940 271 A HA -0.288 4.022 4.320 -0.016 0.000 0.219 271 A C 2.216 179.738 177.584 -0.103 0.000 1.176 271 A CA 1.989 54.168 52.037 0.238 0.000 0.631 271 A CB -0.455 18.742 19.000 0.329 0.000 0.814 271 A HN 0.662 nan 8.150 nan 0.000 0.446 272 Q N -1.766 117.952 119.800 -0.137 0.000 2.079 272 Q HA -0.174 4.157 4.340 -0.016 0.000 0.200 272 Q C 1.908 177.609 176.000 -0.498 0.000 0.974 272 Q CA 1.734 57.343 55.803 -0.322 0.000 0.840 272 Q CB -0.316 28.212 28.738 -0.349 0.000 0.898 272 Q HN 0.854 nan 8.270 nan 0.000 0.430 273 Y N 0.412 120.484 120.300 -0.380 0.000 2.293 273 Y HA -0.167 4.374 4.550 -0.016 0.000 0.291 273 Y C 2.445 178.119 175.900 -0.377 0.000 1.137 273 Y CA 0.815 58.670 58.100 -0.408 0.000 1.202 273 Y CB -0.327 37.779 38.460 -0.589 0.000 0.990 273 Y HN 0.145 nan 8.280 nan 0.000 0.537 274 A N 0.327 122.962 122.820 -0.309 0.000 1.865 274 A HA -0.214 4.097 4.320 -0.016 0.000 0.217 274 A C 2.447 179.633 177.584 -0.662 0.000 1.191 274 A CA 2.054 53.754 52.037 -0.560 0.000 0.623 274 A CB -1.310 17.023 19.000 -1.112 0.000 0.826 274 A HN 0.409 nan 8.150 nan 0.000 0.444 275 A N -0.761 121.605 122.820 -0.758 0.000 1.933 275 A HA -0.034 4.277 4.320 -0.016 0.000 0.218 275 A C 2.124 179.223 177.584 -0.808 0.000 1.175 275 A CA 1.745 53.089 52.037 -1.154 0.000 0.628 275 A CB -0.629 17.635 19.000 -1.228 0.000 0.814 275 A HN 0.661 nan 8.150 nan 0.000 0.444 276 L N -0.028 120.895 121.223 -0.501 0.000 2.012 276 L HA -0.176 4.154 4.340 -0.016 0.000 0.210 276 L C 2.305 179.038 176.870 -0.229 0.000 1.073 276 L CA 2.806 57.462 54.840 -0.308 0.000 0.748 276 L CB -0.589 41.310 42.059 -0.268 0.000 0.891 276 L HN 0.389 nan 8.230 nan 0.000 0.431 277 K N -0.102 120.157 120.400 -0.236 0.000 2.057 277 K HA -0.041 4.269 4.320 -0.016 0.000 0.206 277 K C 1.979 178.459 176.600 -0.199 0.000 1.050 277 K CA 1.549 57.733 56.287 -0.171 0.000 0.935 277 K CB -0.622 31.787 32.500 -0.151 0.000 0.715 277 K HN 0.374 nan 8.250 nan 0.000 0.439 278 A N 0.847 123.456 122.820 -0.351 0.000 1.978 278 A HA -0.112 4.198 4.320 -0.016 0.000 0.220 278 A C 2.119 179.565 177.584 -0.230 0.000 1.170 278 A CA 1.570 53.357 52.037 -0.417 0.000 0.636 278 A CB -0.746 17.821 19.000 -0.721 0.000 0.810 278 A HN 0.360 nan 8.150 nan 0.000 0.448 279 L N -0.707 120.486 121.223 -0.050 0.000 2.187 279 L HA -0.226 4.104 4.340 -0.016 0.000 0.213 279 L C 2.109 179.017 176.870 0.063 0.000 1.100 279 L CA 1.677 56.573 54.840 0.093 0.000 0.765 279 L CB -0.493 41.603 42.059 0.062 0.000 0.904 279 L HN 0.502 nan 8.230 nan 0.000 0.437 280 E N -1.072 119.139 120.200 0.018 0.000 2.479 280 E HA 0.068 4.409 4.350 -0.016 0.000 0.193 280 E C 0.074 176.710 176.600 0.060 0.000 1.049 280 E CA -0.189 56.230 56.400 0.030 0.000 0.870 280 E CB 0.485 30.188 29.700 0.004 0.000 0.944 280 E HN 0.161 nan 8.360 nan 0.000 0.492 281 V N 2.131 122.106 119.914 0.100 0.000 2.509 281 V HA 0.075 4.185 4.120 -0.016 0.000 0.284 281 V C -0.212 175.997 176.094 0.193 0.000 1.047 281 V CA -0.720 61.666 62.300 0.143 0.000 0.952 281 V CB 1.424 33.343 31.823 0.160 0.000 0.988 281 V HN 0.065 nan 8.190 nan 0.000 0.469 282 D N 3.333 123.805 120.400 0.120 0.000 2.264 282 D HA 0.174 4.804 4.640 -0.016 0.000 0.250 282 D C 0.699 177.035 176.300 0.059 0.000 1.113 282 D CA -0.410 53.639 54.000 0.081 0.000 0.871 282 D CB 0.895 41.733 40.800 0.064 0.000 1.167 282 D HN 0.587 nan 8.370 nan 0.000 0.447 283 N N 1.826 120.514 118.700 -0.019 0.000 2.238 283 N HA -0.069 4.662 4.740 -0.016 0.000 0.222 283 N C 0.870 176.358 175.510 -0.037 0.000 1.133 283 N CA 0.104 53.108 53.050 -0.078 0.000 0.854 283 N CB -0.091 38.232 38.487 -0.274 0.000 1.041 283 N HN 0.289 nan 8.380 nan 0.000 0.510 284 S N -0.307 115.405 115.700 0.020 0.000 2.383 284 S HA -0.244 4.216 4.470 -0.016 0.000 0.229 284 S C 1.830 176.468 174.600 0.063 0.000 1.030 284 S CA 0.541 58.763 58.200 0.037 0.000 1.002 284 S CB -0.997 62.238 63.200 0.058 0.000 0.829 284 S HN 0.430 nan 8.310 nan 0.000 0.467 285 Y N 1.593 121.897 120.300 0.006 0.000 2.181 285 Y HA -0.081 4.460 4.550 -0.016 0.000 0.288 285 Y C 2.630 178.531 175.900 0.002 0.000 1.146 285 Y CA 1.926 60.047 58.100 0.037 0.000 1.164 285 Y CB -0.301 38.208 38.460 0.080 0.000 0.982 285 Y HN 0.335 nan 8.280 nan 0.000 0.515 286 M N -1.118 118.417 119.600 -0.108 0.000 2.132 286 M HA -0.177 4.293 4.480 -0.016 0.000 0.263 286 M C 1.824 178.047 176.300 -0.129 0.000 1.065 286 M CA 1.773 56.770 55.300 -0.505 0.000 1.122 286 M CB -0.288 31.836 32.600 -0.794 0.000 1.365 286 M HN 0.173 nan 8.290 nan 0.000 0.411 287 V N 0.770 120.665 119.914 -0.031 0.000 2.287 287 V HA -0.291 3.819 4.120 -0.016 0.000 0.248 287 V C 2.401 178.589 176.094 0.158 0.000 1.053 287 V CA 2.226 64.591 62.300 0.108 0.000 1.027 287 V CB -1.007 30.835 31.823 0.031 0.000 0.646 287 V HN 0.566 nan 8.190 nan 0.000 0.447 288 Q N 0.192 120.002 119.800 0.016 0.000 2.124 288 Q HA -0.172 4.158 4.340 -0.016 0.000 0.202 288 Q C 2.169 178.114 176.000 -0.092 0.000 0.977 288 Q CA 2.466 58.252 55.803 -0.028 0.000 0.850 288 Q CB -0.744 27.942 28.738 -0.086 0.000 0.901 288 Q HN 0.650 nan 8.270 nan 0.000 0.429 289 T N -0.018 114.419 114.554 -0.196 0.000 2.708 289 T HA -0.104 4.236 4.350 -0.016 0.000 0.266 289 T C 1.259 175.897 174.700 -0.102 0.000 1.037 289 T CA 1.414 63.395 62.100 -0.198 0.000 1.146 289 T CB -0.435 68.333 68.868 -0.167 0.000 0.865 289 T HN 0.247 nan 8.240 nan 0.000 0.435 290 F N 1.518 121.501 119.950 0.055 0.000 2.134 290 F HA 0.000 4.518 4.527 -0.015 0.000 0.299 290 F C 2.395 178.183 175.800 -0.020 0.000 1.097 290 F CA 1.086 59.192 58.000 0.177 0.000 1.264 290 F CB -0.283 38.903 39.000 0.309 0.000 1.001 290 F HN 0.044 nan 8.300 nan 0.000 0.479 291 K N 0.554 120.998 120.400 0.074 0.000 2.032 291 K HA -0.224 4.087 4.320 -0.016 0.000 0.209 291 K C 1.917 178.386 176.600 -0.219 0.000 1.048 291 K CA 1.961 58.096 56.287 -0.255 0.000 0.927 291 K CB -0.172 32.353 32.500 0.042 0.000 0.712 291 K HN 0.292 nan 8.250 nan 0.000 0.441 292 E N -0.055 120.080 120.200 -0.109 0.000 2.077 292 E HA -0.171 4.169 4.350 -0.016 0.000 0.193 292 E C 2.189 178.728 176.600 -0.102 0.000 0.989 292 E CA 1.086 57.429 56.400 -0.096 0.000 0.800 292 E CB 0.023 29.674 29.700 -0.082 0.000 0.746 292 E HN 0.272 nan 8.360 nan 0.000 0.452 293 R N 0.989 121.421 120.500 -0.114 0.000 2.081 293 R HA -0.118 4.213 4.340 -0.016 0.000 0.235 293 R C 2.438 178.508 176.300 -0.384 0.000 1.131 293 R CA 1.057 57.091 56.100 -0.109 0.000 0.960 293 R CB -0.215 30.096 30.300 0.019 0.000 0.856 293 R HN -0.033 nan 8.270 nan 0.000 0.436 294 K N 1.107 121.104 120.400 -0.672 0.000 2.044 294 K HA -0.176 4.134 4.320 -0.016 0.000 0.210 294 K C 1.484 177.799 176.600 -0.476 0.000 1.049 294 K CA 1.672 57.382 56.287 -0.962 0.000 0.927 294 K CB -0.230 31.748 32.500 -0.870 0.000 0.713 294 K HN 0.140 nan 8.250 nan 0.000 0.443 295 N N 0.359 118.894 118.700 -0.275 0.000 2.166 295 N HA -0.157 4.573 4.740 -0.016 0.000 0.186 295 N C 1.675 177.137 175.510 -0.081 0.000 1.019 295 N CA 0.981 53.955 53.050 -0.128 0.000 0.856 295 N CB -0.465 37.983 38.487 -0.064 0.000 0.993 295 N HN 0.211 nan 8.380 nan 0.000 0.426 296 F N 1.625 121.460 119.950 -0.192 0.000 2.113 296 F HA -0.061 4.456 4.527 -0.016 0.000 0.297 296 F C 2.079 177.787 175.800 -0.153 0.000 1.103 296 F CA 0.825 58.738 58.000 -0.145 0.000 1.248 296 F CB -0.389 38.531 39.000 -0.134 0.000 0.999 296 F HN -0.234 nan 8.300 nan 0.000 0.475 297 V N -0.348 119.320 119.914 -0.411 0.000 2.358 297 V HA -0.240 3.870 4.120 -0.016 0.000 0.246 297 V C 2.432 178.271 176.094 -0.426 0.000 1.047 297 V CA 1.492 63.510 62.300 -0.471 0.000 1.035 297 V CB -0.678 30.948 31.823 -0.329 0.000 0.658 297 V HN 0.267 nan 8.190 nan 0.000 0.452 298 V N 0.049 119.779 119.914 -0.307 0.000 2.287 298 V HA -0.281 3.830 4.120 -0.016 0.000 0.248 298 V C 2.743 178.833 176.094 -0.007 0.000 1.053 298 V CA 2.430 64.679 62.300 -0.085 0.000 1.027 298 V CB -0.595 31.271 31.823 0.072 0.000 0.646 298 V HN 0.684 nan 8.190 nan 0.000 0.447 299 E N -0.150 119.976 120.200 -0.125 0.000 2.047 299 E HA -0.260 4.080 4.350 -0.016 0.000 0.191 299 E C 2.337 178.840 176.600 -0.162 0.000 0.987 299 E CA 1.661 57.998 56.400 -0.106 0.000 0.799 299 E CB -0.337 29.298 29.700 -0.109 0.000 0.752 299 E HN 0.606 nan 8.360 nan 0.000 0.449 300 R N -0.140 120.156 120.500 -0.341 0.000 2.066 300 R HA 0.108 4.438 4.340 -0.016 0.000 0.232 300 R C 2.625 178.799 176.300 -0.211 0.000 1.131 300 R CA 1.740 57.638 56.100 -0.336 0.000 0.955 300 R CB -0.680 29.257 30.300 -0.605 0.000 0.851 300 R HN 0.418 nan 8.270 nan 0.000 0.432 301 L N 0.314 121.399 121.223 -0.230 0.000 2.056 301 L HA -0.134 4.197 4.340 -0.016 0.000 0.207 301 L C 2.532 179.443 176.870 0.069 0.000 1.078 301 L CA 1.612 56.346 54.840 -0.176 0.000 0.749 301 L CB -0.483 41.309 42.059 -0.446 0.000 0.901 301 L HN 0.238 nan 8.230 nan 0.000 0.433 302 K N 0.486 121.006 120.400 0.200 0.000 2.032 302 K HA -0.213 4.097 4.320 -0.016 0.000 0.209 302 K C 2.183 178.806 176.600 0.037 0.000 1.048 302 K CA 1.426 57.808 56.287 0.157 0.000 0.927 302 K CB 0.059 32.633 32.500 0.124 0.000 0.712 302 K HN 0.127 nan 8.250 nan 0.000 0.441 303 K N 0.498 120.896 120.400 -0.003 0.000 2.097 303 K HA -0.137 4.174 4.320 -0.016 0.000 0.206 303 K C 1.996 178.584 176.600 -0.020 0.000 1.049 303 K CA 1.713 57.988 56.287 -0.020 0.000 0.933 303 K CB -0.108 32.370 32.500 -0.038 0.000 0.717 303 K HN 0.485 nan 8.250 nan 0.000 0.442 304 M N -1.820 117.763 119.600 -0.029 0.000 2.561 304 M HA 0.199 4.669 4.480 -0.016 0.000 0.238 304 M C 0.684 176.976 176.300 -0.013 0.000 1.131 304 M CA 1.113 56.397 55.300 -0.027 0.000 1.046 304 M CB 0.280 32.853 32.600 -0.045 0.000 1.532 304 M HN 0.151 nan 8.290 nan 0.000 0.497 305 G N 1.421 110.221 108.800 0.000 0.000 2.136 305 G HA2 -0.175 3.776 3.960 -0.016 0.000 0.242 305 G HA3 -0.175 3.776 3.960 -0.016 0.000 0.242 305 G C -0.144 174.768 174.900 0.020 0.000 0.989 305 G CA 0.015 45.118 45.100 0.006 0.000 0.682 305 G HN 0.409 nan 8.290 nan 0.000 0.522 306 V N 0.655 120.593 119.914 0.041 0.000 2.649 306 V HA 0.421 4.531 4.120 -0.016 0.000 0.292 306 V C 0.727 176.955 176.094 0.223 0.000 1.055 306 V CA -0.074 62.265 62.300 0.065 0.000 1.023 306 V CB 1.506 33.242 31.823 -0.146 0.000 0.992 306 V HN 0.335 nan 8.190 nan 0.000 0.480 307 K N 5.544 126.068 120.400 0.206 0.000 2.185 307 K HA 0.770 5.081 4.320 -0.016 0.000 0.269 307 K C -0.889 175.947 176.600 0.394 0.000 0.987 307 K CA -0.203 56.178 56.287 0.157 0.000 0.865 307 K CB 1.451 33.984 32.500 0.055 0.000 1.090 307 K HN 0.620 nan 8.250 nan 0.000 0.450 308 F N -2.357 117.696 119.950 0.172 0.000 2.842 308 F HA 0.336 4.853 4.527 -0.017 0.000 0.319 308 F C -1.688 174.246 175.800 0.225 0.000 1.159 308 F CA -1.478 56.690 58.000 0.280 0.000 0.902 308 F CB 0.493 39.673 39.000 0.300 0.000 1.311 308 F HN 0.094 nan 8.300 nan 0.000 0.453 309 V N 1.878 122.045 119.914 0.423 0.000 2.427 309 V HA 0.271 4.381 4.120 -0.016 0.000 0.286 309 V C -0.171 176.202 176.094 0.466 0.000 1.034 309 V CA -0.665 61.804 62.300 0.282 0.000 0.893 309 V CB 1.471 33.495 31.823 0.333 0.000 0.982 309 V HN 0.731 nan 8.190 nan 0.000 0.452 310 E N 6.762 127.148 120.200 0.311 0.000 2.417 310 E HA 0.123 4.463 4.350 -0.016 0.000 0.261 310 E C -2.310 174.484 176.600 0.323 0.000 1.000 310 E CA -1.325 55.304 56.400 0.382 0.000 0.919 310 E CB 0.290 30.130 29.700 0.233 0.000 0.955 310 E HN 0.447 nan 8.360 nan 0.000 0.455 311 P HA 0.001 nan 4.420 nan 0.000 0.271 311 P C -0.361 177.142 177.300 0.338 0.000 1.216 311 P CA 0.255 63.545 63.100 0.318 0.000 0.776 311 P CB 0.650 32.589 31.700 0.397 0.000 0.881 312 E N 0.642 120.993 120.200 0.252 0.000 2.460 312 E HA 0.293 4.634 4.350 -0.016 0.000 0.200 312 E C 0.899 177.523 176.600 0.040 0.000 1.011 312 E CA -0.106 56.424 56.400 0.217 0.000 0.912 312 E CB 0.485 30.272 29.700 0.145 0.000 0.953 312 E HN 0.636 nan 8.360 nan 0.000 0.494 313 G N 0.043 108.825 108.800 -0.029 0.000 2.550 313 G HA2 0.533 4.483 3.960 -0.016 0.000 0.293 313 G HA3 0.533 4.483 3.960 -0.016 0.000 0.293 313 G C -0.823 173.918 174.900 -0.265 0.000 1.402 313 G CA -0.304 44.572 45.100 -0.374 0.000 0.784 313 G HN 0.234 nan 8.290 nan 0.000 0.482 314 A N -1.369 121.167 122.820 -0.473 0.000 6.219 314 A HA 0.224 4.535 4.320 -0.016 0.000 0.263 314 A C 0.272 177.454 177.584 -0.670 0.000 2.100 314 A CA 1.794 53.319 52.037 -0.853 0.000 0.709 314 A CB -1.441 16.703 19.000 -1.426 0.000 1.081 314 A HN 2.389 nan 8.150 nan 0.000 0.372 315 F N -3.299 115.943 119.950 -1.180 0.000 2.790 315 F HA 0.703 5.221 4.527 -0.016 0.000 0.371 315 F C -0.445 174.292 175.800 -1.772 0.000 1.293 315 F CA -0.893 56.157 58.000 -1.583 0.000 1.205 315 F CB -0.401 37.842 39.000 -1.262 0.000 1.047 315 F HN 0.469 nan 8.300 nan 0.000 0.510 316 Y N 1.207 121.174 120.300 -0.555 0.000 2.509 316 Y HA 0.737 5.278 4.550 -0.014 0.000 0.341 316 Y C -0.751 175.250 175.900 0.169 0.000 1.038 316 Y CA -1.978 56.008 58.100 -0.189 0.000 1.089 316 Y CB 2.069 40.333 38.460 -0.328 0.000 1.241 316 Y HN 0.207 nan 8.280 nan 0.000 0.468 317 L N 2.948 124.430 121.223 0.432 0.000 2.410 317 L HA 0.565 4.895 4.340 -0.016 0.000 0.270 317 L C -1.920 175.204 176.870 0.424 0.000 0.983 317 L CA -0.669 54.412 54.840 0.402 0.000 0.822 317 L CB 1.632 43.879 42.059 0.313 0.000 1.285 317 L HN 0.756 nan 8.230 nan 0.000 0.409 318 F N 6.421 126.502 119.950 0.218 0.000 2.359 318 F HA 0.464 4.981 4.527 -0.016 0.000 0.369 318 F C -0.776 175.285 175.800 0.435 0.000 1.084 318 F CA -0.851 57.239 58.000 0.150 0.000 1.096 318 F CB 0.660 39.613 39.000 -0.079 0.000 1.335 318 F HN 0.381 nan 8.300 nan 0.000 0.457 319 F N 2.814 122.829 119.950 0.107 0.000 2.523 319 F HA 0.649 5.167 4.527 -0.014 0.000 0.329 319 F C -0.799 174.923 175.800 -0.130 0.000 1.061 319 F CA -1.350 56.729 58.000 0.131 0.000 0.967 319 F CB 0.865 39.915 39.000 0.084 0.000 1.218 319 F HN 0.063 nan 8.300 nan 0.000 0.480 320 K N 2.123 122.543 120.400 0.034 0.000 2.326 320 K HA 0.509 4.819 4.320 -0.016 0.000 0.275 320 K C -0.630 175.826 176.600 -0.239 0.000 1.018 320 K CA -0.590 55.440 56.287 -0.428 0.000 0.962 320 K CB 1.492 33.760 32.500 -0.387 0.000 0.953 320 K HN 0.670 nan 8.250 nan 0.000 0.475 321 V N -0.329 119.325 119.914 -0.433 0.000 2.962 321 V HA 0.525 4.635 4.120 -0.016 0.000 0.313 321 V C -0.668 175.283 176.094 -0.238 0.000 1.099 321 V CA -1.309 60.762 62.300 -0.382 0.000 0.971 321 V CB 1.834 33.162 31.823 -0.826 0.000 1.028 321 V HN 0.807 nan 8.190 nan 0.000 0.430 322 R N 1.580 122.016 120.500 -0.107 0.000 2.357 322 R HA 0.660 4.990 4.340 -0.016 0.000 0.296 322 R C 0.607 176.912 176.300 0.008 0.000 1.052 322 R CA 0.979 57.055 56.100 -0.039 0.000 0.988 322 R CB 0.720 31.021 30.300 0.001 0.000 1.025 322 R HN 2.169 nan 8.270 nan 0.000 0.469 323 G N 2.905 111.708 108.800 0.006 0.000 2.508 323 G HA2 -0.274 3.677 3.960 -0.016 0.000 0.220 323 G HA3 -0.274 3.677 3.960 -0.016 0.000 0.220 323 G C -1.160 173.765 174.900 0.041 0.000 1.287 323 G CA -0.019 45.104 45.100 0.039 0.000 0.916 323 G HN 0.708 nan 8.290 nan 0.000 0.574 324 D N 1.857 122.300 120.400 0.073 0.000 2.336 324 D HA 0.297 4.927 4.640 -0.016 0.000 0.249 324 D C 1.782 178.147 176.300 0.109 0.000 1.213 324 D CA 0.342 54.387 54.000 0.076 0.000 0.870 324 D CB 0.366 41.212 40.800 0.076 0.000 1.076 324 D HN 0.449 nan 8.370 nan 0.000 0.483 325 D N 2.706 123.148 120.400 0.070 0.000 2.218 325 D HA -0.157 4.474 4.640 -0.016 0.000 0.204 325 D C 1.654 178.039 176.300 0.141 0.000 0.976 325 D CA 0.434 54.479 54.000 0.074 0.000 0.853 325 D CB 0.133 40.928 40.800 -0.007 0.000 0.939 325 D HN 0.264 nan 8.370 nan 0.000 0.481 326 V N 1.087 121.066 119.914 0.107 0.000 2.307 326 V HA -0.225 3.885 4.120 -0.016 0.000 0.245 326 V C 2.625 178.789 176.094 0.117 0.000 1.045 326 V CA 1.714 64.071 62.300 0.095 0.000 1.024 326 V CB -0.532 31.326 31.823 0.058 0.000 0.651 326 V HN 0.116 nan 8.190 nan 0.000 0.449 327 K N -0.775 119.700 120.400 0.126 0.000 2.097 327 K HA -0.162 4.148 4.320 -0.016 0.000 0.206 327 K C 2.051 178.762 176.600 0.185 0.000 1.049 327 K CA 1.672 58.036 56.287 0.128 0.000 0.933 327 K CB -0.349 32.218 32.500 0.112 0.000 0.717 327 K HN 0.417 nan 8.250 nan 0.000 0.442 328 F N 1.421 121.430 119.950 0.098 0.000 2.043 328 F HA -0.370 4.147 4.527 -0.017 0.000 0.297 328 F C 2.199 178.050 175.800 0.085 0.000 1.121 328 F CA 1.576 59.672 58.000 0.159 0.000 1.199 328 F CB -0.420 38.658 39.000 0.131 0.000 0.968 328 F HN 0.024 nan 8.300 nan 0.000 0.478 329 C N 0.488 119.951 119.300 0.271 0.000 2.429 329 C HA -0.163 4.287 4.460 -0.016 0.000 0.277 329 C C 2.624 177.606 174.990 -0.015 0.000 1.262 329 C CA 1.342 60.425 59.018 0.109 0.000 1.733 329 C CB -1.277 26.547 27.740 0.140 0.000 2.010 329 C HN 0.553 nan 8.230 nan 0.000 0.483 330 E N 0.344 120.555 120.200 0.019 0.000 2.077 330 E HA -0.196 4.144 4.350 -0.016 0.000 0.193 330 E C 2.378 178.956 176.600 -0.037 0.000 0.989 330 E CA 1.164 57.563 56.400 -0.002 0.000 0.800 330 E CB -0.128 29.587 29.700 0.025 0.000 0.746 330 E HN 0.582 nan 8.360 nan 0.000 0.452 331 R N 0.241 120.721 120.500 -0.033 0.000 2.073 331 R HA -0.093 4.237 4.340 -0.016 0.000 0.229 331 R C 2.427 178.598 176.300 -0.215 0.000 1.120 331 R CA 0.689 56.780 56.100 -0.016 0.000 0.967 331 R CB -0.346 30.043 30.300 0.149 0.000 0.862 331 R HN 0.095 nan 8.270 nan 0.000 0.436 332 L N 0.856 121.710 121.223 -0.614 0.000 2.042 332 L HA -0.152 4.178 4.340 -0.016 0.000 0.210 332 L C 1.965 178.573 176.870 -0.437 0.000 1.076 332 L CA 1.537 55.765 54.840 -1.021 0.000 0.749 332 L CB -0.501 40.883 42.059 -1.125 0.000 0.893 332 L HN 0.158 nan 8.230 nan 0.000 0.432 333 L N -0.394 120.683 121.223 -0.244 0.000 1.994 333 L HA -0.178 4.152 4.340 -0.016 0.000 0.208 333 L C 2.492 179.306 176.870 -0.093 0.000 1.071 333 L CA 2.153 56.918 54.840 -0.125 0.000 0.745 333 L CB -0.920 41.100 42.059 -0.064 0.000 0.892 333 L HN 0.438 nan 8.230 nan 0.000 0.431 334 E N -0.036 120.119 120.200 -0.075 0.000 2.077 334 E HA -0.213 4.127 4.350 -0.016 0.000 0.193 334 E C 2.040 178.622 176.600 -0.030 0.000 0.989 334 E CA 1.913 58.291 56.400 -0.037 0.000 0.800 334 E CB -0.108 29.583 29.700 -0.015 0.000 0.746 334 E HN 0.692 nan 8.360 nan 0.000 0.452 335 E N -0.858 119.317 120.200 -0.040 0.000 2.140 335 E HA 0.011 4.352 4.350 -0.016 0.000 0.191 335 E C 1.426 178.014 176.600 -0.019 0.000 0.973 335 E CA 0.635 57.035 56.400 0.001 0.000 0.829 335 E CB 0.222 29.974 29.700 0.088 0.000 0.781 335 E HN -0.005 nan 8.360 nan 0.000 0.466 336 K N 0.339 120.684 120.400 -0.091 0.000 2.402 336 K HA 0.137 4.447 4.320 -0.016 0.000 0.204 336 K C -0.189 176.372 176.600 -0.065 0.000 1.056 336 K CA -0.009 56.233 56.287 -0.074 0.000 1.069 336 K CB 0.997 33.420 32.500 -0.127 0.000 0.888 336 K HN -0.133 nan 8.250 nan 0.000 0.546 337 K N 0.451 120.808 120.400 -0.071 0.000 3.096 337 K HA -0.119 4.191 4.320 -0.016 0.000 0.266 337 K C -0.865 175.713 176.600 -0.036 0.000 1.043 337 K CA 0.300 56.561 56.287 -0.042 0.000 0.758 337 K CB -1.832 30.657 32.500 -0.019 0.000 1.260 337 K HN -0.062 nan 8.250 nan 0.000 0.481 338 V N 0.045 119.920 119.914 -0.065 0.000 2.487 338 V HA 0.737 4.848 4.120 -0.016 0.000 0.298 338 V C 0.123 176.201 176.094 -0.025 0.000 1.028 338 V CA -0.700 61.582 62.300 -0.030 0.000 0.860 338 V CB 1.959 33.766 31.823 -0.027 0.000 0.991 338 V HN 0.310 nan 8.190 nan 0.000 0.427 339 A N 6.549 129.384 122.820 0.025 0.000 2.260 339 A HA 0.870 5.180 4.320 -0.016 0.000 0.314 339 A C -0.669 176.971 177.584 0.094 0.000 1.257 339 A CA -0.316 51.748 52.037 0.045 0.000 0.871 339 A CB 0.317 19.347 19.000 0.050 0.000 1.166 339 A HN 0.796 nan 8.150 nan 0.000 0.522 340 L N 2.124 123.410 121.223 0.106 0.000 2.279 340 L HA 0.640 4.970 4.340 -0.016 0.000 0.262 340 L C -0.609 176.346 176.870 0.142 0.000 1.019 340 L CA -1.242 53.687 54.840 0.148 0.000 0.823 340 L CB 2.044 44.204 42.059 0.169 0.000 1.358 340 L HN 0.369 nan 8.230 nan 0.000 0.432 341 V N 1.015 121.036 119.914 0.178 0.000 2.427 341 V HA 0.323 4.433 4.120 -0.016 0.000 0.286 341 V C -2.284 173.937 176.094 0.212 0.000 1.034 341 V CA -1.843 60.576 62.300 0.199 0.000 0.893 341 V CB 1.378 33.384 31.823 0.304 0.000 0.982 341 V HN 0.562 nan 8.190 nan 0.000 0.452 342 P HA 0.130 nan 4.420 nan 0.000 0.267 342 P C 1.083 178.531 177.300 0.247 0.000 1.205 342 P CA 0.140 63.321 63.100 0.134 0.000 0.765 342 P CB 0.838 32.587 31.700 0.082 0.000 0.828 343 G N 2.177 111.130 108.800 0.254 0.000 2.462 343 G HA2 -0.258 3.692 3.960 -0.016 0.000 0.220 343 G HA3 -0.258 3.692 3.960 -0.016 0.000 0.220 343 G C 1.604 176.757 174.900 0.422 0.000 1.121 343 G CA 0.506 45.906 45.100 0.500 0.000 0.758 343 G HN 0.433 nan 8.290 nan 0.000 0.559 344 S N 0.898 116.722 115.700 0.207 0.000 2.392 344 S HA -0.170 4.290 4.470 -0.016 0.000 0.232 344 S C 2.734 177.338 174.600 0.006 0.000 1.041 344 S CA 1.299 59.562 58.200 0.105 0.000 1.026 344 S CB -0.369 62.866 63.200 0.058 0.000 0.845 344 S HN 0.644 nan 8.310 nan 0.000 0.465 345 A N 0.197 122.952 122.820 -0.108 0.000 2.019 345 A HA -0.010 4.300 4.320 -0.016 0.000 0.219 345 A C 1.331 178.590 177.584 -0.542 0.000 1.164 345 A CA 1.160 52.956 52.037 -0.402 0.000 0.644 345 A CB -0.556 18.062 19.000 -0.638 0.000 0.805 345 A HN 0.548 nan 8.150 nan 0.000 0.449 346 F N -1.089 118.858 119.950 -0.005 0.000 2.639 346 F HA 0.419 4.937 4.527 -0.015 0.000 0.300 346 F C 0.477 176.258 175.800 -0.031 0.000 1.109 346 F CA -0.205 57.761 58.000 -0.057 0.000 1.335 346 F CB -0.069 38.847 39.000 -0.139 0.000 1.014 346 F HN -0.007 nan 8.300 nan 0.000 0.537 347 L N -0.147 121.144 121.223 0.114 0.000 4.089 347 L HA -0.293 4.037 4.340 -0.016 0.000 0.408 347 L C 0.024 176.969 176.870 0.125 0.000 1.184 347 L CA 0.502 55.392 54.840 0.084 0.000 0.947 347 L CB -1.470 40.614 42.059 0.041 0.000 2.066 347 L HN 0.186 nan 8.230 nan 0.000 0.851 348 K N 1.212 121.739 120.400 0.211 0.000 2.753 348 K HA 0.402 4.712 4.320 -0.016 0.000 0.185 348 K C -2.333 174.465 176.600 0.331 0.000 1.071 348 K CA -1.733 54.704 56.287 0.250 0.000 0.999 348 K CB 1.239 33.871 32.500 0.220 0.000 1.244 348 K HN -0.106 nan 8.250 nan 0.000 0.594 349 P HA 0.122 nan 4.420 nan 0.000 0.270 349 P C 0.482 177.919 177.300 0.230 0.000 1.223 349 P CA 0.681 63.899 63.100 0.196 0.000 0.785 349 P CB 0.872 32.650 31.700 0.130 0.000 0.923 350 G N -0.618 108.225 108.800 0.071 0.000 2.159 350 G HA2 -0.219 3.731 3.960 -0.016 0.000 0.256 350 G HA3 -0.219 3.731 3.960 -0.016 0.000 0.256 350 G C -0.335 174.304 174.900 -0.435 0.000 0.977 350 G CA -0.217 44.810 45.100 -0.121 0.000 0.652 350 G HN 0.422 nan 8.290 nan 0.000 0.531 351 F N -0.900 118.874 119.950 -0.293 0.000 2.620 351 F HA 0.763 5.281 4.527 -0.016 0.000 0.320 351 F C 0.328 175.724 175.800 -0.673 0.000 1.069 351 F CA -0.629 56.990 58.000 -0.635 0.000 0.953 351 F CB 2.289 40.594 39.000 -1.158 0.000 1.322 351 F HN 0.464 nan 8.300 nan 0.000 0.479 352 V N -0.475 119.004 119.914 -0.725 0.000 2.925 352 V HA 0.673 4.784 4.120 -0.016 0.000 0.311 352 V C -1.065 174.776 176.094 -0.422 0.000 1.104 352 V CA -1.080 60.907 62.300 -0.522 0.000 0.954 352 V CB 1.989 33.459 31.823 -0.589 0.000 1.022 352 V HN 0.844 nan 8.190 nan 0.000 0.427 353 R N 2.586 123.110 120.500 0.040 0.000 2.255 353 R HA 0.686 5.017 4.340 -0.016 0.000 0.326 353 R C -1.268 175.152 176.300 0.201 0.000 0.986 353 R CA -0.649 55.585 56.100 0.223 0.000 0.847 353 R CB 1.437 31.866 30.300 0.215 0.000 1.111 353 R HN 0.949 nan 8.270 nan 0.000 0.452 354 L N 3.271 124.656 121.223 0.271 0.000 2.307 354 L HA 0.420 4.750 4.340 -0.016 0.000 0.284 354 L C -0.893 176.206 176.870 0.382 0.000 1.023 354 L CA -0.263 54.781 54.840 0.338 0.000 0.810 354 L CB 1.910 44.221 42.059 0.420 0.000 1.231 354 L HN 0.614 nan 8.230 nan 0.000 0.423 355 S N 4.420 120.331 115.700 0.351 0.000 2.508 355 S HA 0.400 4.860 4.470 -0.016 0.000 0.284 355 S C -0.198 174.577 174.600 0.293 0.000 1.192 355 S CA -0.445 57.934 58.200 0.299 0.000 1.070 355 S CB 0.868 64.276 63.200 0.346 0.000 1.004 355 S HN 0.550 nan 8.310 nan 0.000 0.493 356 F N -0.405 119.705 119.950 0.267 0.000 2.983 356 F HA 0.643 5.161 4.527 -0.015 0.000 0.307 356 F C 0.757 176.678 175.800 0.201 0.000 1.218 356 F CA -1.148 56.975 58.000 0.205 0.000 1.323 356 F CB -0.334 38.772 39.000 0.177 0.000 0.989 356 F HN 0.505 nan 8.300 nan 0.000 0.509 357 A N 1.457 124.351 122.820 0.123 0.000 3.117 357 A HA 0.526 4.836 4.320 -0.016 0.000 0.255 357 A C 0.526 178.111 177.584 0.001 0.000 1.583 357 A CA 0.444 52.491 52.037 0.017 0.000 1.234 357 A CB -1.162 17.714 19.000 -0.205 0.000 1.076 357 A HN 0.543 nan 8.150 nan 0.000 0.653 358 T N -2.816 111.744 114.554 0.009 0.000 2.821 358 T HA 0.572 4.912 4.350 -0.016 0.000 0.306 358 T C -0.020 174.655 174.700 -0.042 0.000 1.313 358 T CA 0.064 62.158 62.100 -0.010 0.000 1.012 358 T CB 0.917 69.810 68.868 0.043 0.000 1.298 358 T HN 0.841 nan 8.240 nan 0.000 0.502 359 S N 0.895 116.555 115.700 -0.067 0.000 2.584 359 S HA 0.287 4.748 4.470 -0.016 0.000 0.270 359 S C 1.566 176.114 174.600 -0.086 0.000 1.346 359 S CA -0.815 57.327 58.200 -0.097 0.000 1.018 359 S CB -0.261 62.880 63.200 -0.099 0.000 0.899 359 S HN 0.665 nan 8.310 nan 0.000 0.542 360 I N 0.915 121.391 120.570 -0.158 0.000 2.264 360 I HA -0.208 3.953 4.170 -0.016 0.000 0.248 360 I C 2.797 178.770 176.117 -0.241 0.000 1.111 360 I CA 1.965 63.093 61.300 -0.286 0.000 1.382 360 I CB -0.472 37.245 38.000 -0.471 0.000 1.060 360 I HN 0.927 nan 8.210 nan 0.000 0.418 361 E N 1.052 121.156 120.200 -0.161 0.000 2.058 361 E HA -0.250 4.090 4.350 -0.016 0.000 0.194 361 E C 2.379 178.956 176.600 -0.038 0.000 0.997 361 E CA 1.171 57.510 56.400 -0.100 0.000 0.801 361 E CB 0.110 29.764 29.700 -0.077 0.000 0.746 361 E HN 0.291 nan 8.360 nan 0.000 0.450 362 R N 0.230 120.717 120.500 -0.022 0.000 2.090 362 R HA -0.048 4.282 4.340 -0.016 0.000 0.228 362 R C 2.588 178.924 176.300 0.060 0.000 1.110 362 R CA 0.686 56.796 56.100 0.016 0.000 0.973 362 R CB -0.732 29.576 30.300 0.012 0.000 0.869 362 R HN 0.335 nan 8.270 nan 0.000 0.440 363 L N 0.264 121.538 121.223 0.084 0.000 2.046 363 L HA -0.176 4.154 4.340 -0.016 0.000 0.208 363 L C 2.343 179.362 176.870 0.248 0.000 1.077 363 L CA 1.545 56.494 54.840 0.182 0.000 0.747 363 L CB -0.718 41.498 42.059 0.261 0.000 0.896 363 L HN 0.179 nan 8.230 nan 0.000 0.432 364 T N -1.093 113.597 114.554 0.228 0.000 2.708 364 T HA -0.235 4.106 4.350 -0.016 0.000 0.266 364 T C 1.774 176.561 174.700 0.145 0.000 1.037 364 T CA 1.673 63.933 62.100 0.266 0.000 1.146 364 T CB -0.145 68.796 68.868 0.122 0.000 0.865 364 T HN 0.252 nan 8.240 nan 0.000 0.435 365 E N 1.555 121.806 120.200 0.087 0.000 2.077 365 E HA -0.026 4.314 4.350 -0.016 0.000 0.193 365 E C 2.219 178.857 176.600 0.063 0.000 0.989 365 E CA 1.412 57.848 56.400 0.060 0.000 0.800 365 E CB -0.631 29.092 29.700 0.038 0.000 0.746 365 E HN 0.415 nan 8.360 nan 0.000 0.452 366 A N 0.509 123.373 122.820 0.073 0.000 1.877 366 A HA -0.142 4.168 4.320 -0.016 0.000 0.216 366 A C 2.351 179.977 177.584 0.069 0.000 1.186 366 A CA 1.587 53.666 52.037 0.070 0.000 0.620 366 A CB -0.833 18.221 19.000 0.090 0.000 0.822 366 A HN 0.349 nan 8.150 nan 0.000 0.443 367 L N -0.520 120.748 121.223 0.074 0.000 2.083 367 L HA -0.197 4.133 4.340 -0.016 0.000 0.209 367 L C 2.102 178.992 176.870 0.033 0.000 1.083 367 L CA 1.365 56.226 54.840 0.034 0.000 0.752 367 L CB -0.668 41.383 42.059 -0.014 0.000 0.899 367 L HN 0.290 nan 8.230 nan 0.000 0.433 368 D N 0.062 120.491 120.400 0.050 0.000 2.123 368 D HA -0.167 4.463 4.640 -0.016 0.000 0.196 368 D C 2.371 178.702 176.300 0.052 0.000 0.992 368 D CA 1.206 55.234 54.000 0.046 0.000 0.833 368 D CB -0.098 40.732 40.800 0.048 0.000 0.954 368 D HN 0.254 nan 8.370 nan 0.000 0.455 369 R N -0.016 120.515 120.500 0.052 0.000 2.092 369 R HA 0.034 4.365 4.340 -0.016 0.000 0.231 369 R C 2.552 178.902 176.300 0.083 0.000 1.119 369 R CA 0.557 56.690 56.100 0.054 0.000 0.970 369 R CB -0.197 30.120 30.300 0.027 0.000 0.864 369 R HN 0.240 nan 8.270 nan 0.000 0.440 370 I N 0.639 121.258 120.570 0.081 0.000 2.252 370 I HA -0.255 3.905 4.170 -0.016 0.000 0.245 370 I C 2.542 178.761 176.117 0.170 0.000 1.102 370 I CA 1.275 62.658 61.300 0.138 0.000 1.385 370 I CB -0.246 37.830 38.000 0.127 0.000 1.064 370 I HN 0.251 nan 8.210 nan 0.000 0.414 371 E N 1.097 121.352 120.200 0.091 0.000 2.085 371 E HA -0.266 4.074 4.350 -0.016 0.000 0.194 371 E C 1.656 178.307 176.600 0.086 0.000 0.994 371 E CA 1.694 58.134 56.400 0.068 0.000 0.801 371 E CB 0.103 29.819 29.700 0.028 0.000 0.743 371 E HN 0.402 nan 8.360 nan 0.000 0.453 372 D N 0.027 120.484 120.400 0.094 0.000 2.097 372 D HA -0.182 4.448 4.640 -0.016 0.000 0.195 372 D C 1.659 178.029 176.300 0.118 0.000 0.989 372 D CA 0.853 54.906 54.000 0.088 0.000 0.827 372 D CB -0.532 40.317 40.800 0.082 0.000 0.966 372 D HN 0.218 nan 8.370 nan 0.000 0.456 373 F N 1.223 121.173 119.950 0.000 0.000 2.161 373 F HA -0.126 4.391 4.527 -0.016 0.000 0.300 373 F C 2.085 177.893 175.800 0.012 0.000 1.089 373 F CA 1.124 59.113 58.000 -0.018 0.000 1.282 373 F CB -0.177 38.788 39.000 -0.058 0.000 1.010 373 F HN -0.098 nan 8.300 nan 0.000 0.485 374 L N -0.247 121.034 121.223 0.097 0.000 2.313 374 L HA -0.115 4.215 4.340 -0.016 0.000 0.214 374 L C 1.378 178.233 176.870 -0.025 0.000 1.119 374 L CA 0.702 55.568 54.840 0.044 0.000 0.809 374 L CB -0.521 41.631 42.059 0.155 0.000 0.933 374 L HN 0.125 nan 8.230 nan 0.000 0.449 375 N N -0.396 118.296 118.700 -0.014 0.000 2.268 375 N HA 0.069 4.799 4.740 -0.016 0.000 0.204 375 N C 0.226 175.710 175.510 -0.044 0.000 1.124 375 N CA 0.051 53.089 53.050 -0.020 0.000 0.838 375 N CB 0.536 39.024 38.487 0.002 0.000 0.994 375 N HN 0.084 nan 8.380 nan 0.000 0.489 376 S N 0.000 115.643 115.700 -0.094 0.000 2.498 376 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 376 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 376 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 376 S HN 0.000 nan 8.310 nan 0.000 0.517