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 3q6j_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVWNARNDHL TINQWATRID EILEAPDGGE VIYNVDENDP REYDAIFIGG DATA SEQUENCE GAAGRFGSAY LRAMGGRQLI VDRWPFLGGS CPHNACVPHH LFSDCAAELM DATA SEQUENCE LARTFSGQYW FPDMTEKVVG IKEVVDLFRA GRNGPHGIMN FQSKEQLNLE DATA SEQUENCE YILNCPAKVI DNHTVEAAGK VFKAKNLILA VGAGPGTLDV PGVNAKGVFD DATA SEQUENCE HATLVEELDY EPGSTVVVVG GSKTAVEYGC FFNATGRRTV MLVRTEPLKL DATA SEQUENCE IKDNETRAYV LDRMKEQGME IISGSNVTRI EEDANGRVQA VVAMTPNGEM DATA SEQUENCE RIETDFVFLG LGEQPRSAEL AKILGLDLGP KGEVLVNEYL QTSVPNVYAV DATA SEQUENCE GDLIGGPMEM FKARKSGCYA ARNVMGEKIS YTPKNYPDFL HTHYEVSFLG DATA SEQUENCE MGEEEARAAG HEIVTIKMPP DTENGLNVAL PASDRTMLYA FGKGTAHMSG DATA SEQUENCE FQKIVIDAKT RKVLGAHHVG YGAKDAFQYL NVLIKQGLTV DELGDMDELF DATA SEQUENCE LNPTHFIQLS RLRAGSKNLV SL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.665 176.600 0.108 0.000 0.988 2 K CA 0.000 56.330 56.287 0.072 0.000 0.838 2 K CB 0.000 32.543 32.500 0.071 0.000 1.064 3 V N 4.124 124.098 119.914 0.099 0.000 2.350 3 V HA 0.375 4.455 4.120 -0.067 0.000 0.285 3 V C -0.413 175.802 176.094 0.203 0.000 1.014 3 V CA -0.884 61.489 62.300 0.121 0.000 0.831 3 V CB 1.140 32.957 31.823 -0.010 0.000 1.000 3 V HN 0.714 nan 8.190 nan 0.000 0.433 4 W N 6.477 127.830 121.300 0.088 0.000 2.387 4 W HA 0.392 5.012 4.660 -0.067 0.000 0.310 4 W C 0.201 176.809 176.519 0.148 0.000 1.181 4 W CA -1.222 56.181 57.345 0.095 0.000 1.333 4 W CB 0.473 29.995 29.460 0.104 0.000 1.286 4 W HN 0.571 nan 8.180 nan 0.000 0.455 5 N N 4.810 123.596 118.700 0.144 0.000 2.402 5 N HA 0.196 4.896 4.740 -0.067 0.000 0.259 5 N C 0.482 175.820 175.510 -0.286 0.000 1.167 5 N CA 0.518 53.564 53.050 -0.007 0.000 0.949 5 N CB 1.164 39.703 38.487 0.088 0.000 1.212 5 N HN 0.553 nan 8.380 nan 0.000 0.493 6 A N 3.757 126.198 122.820 -0.633 0.000 2.267 6 A HA 0.056 4.336 4.320 -0.067 0.000 0.213 6 A C 2.025 179.386 177.584 -0.373 0.000 1.192 6 A CA 0.012 51.534 52.037 -0.858 0.000 0.851 6 A CB -0.033 18.167 19.000 -1.333 0.000 0.881 6 A HN 0.579 nan 8.150 nan 0.000 0.494 7 R N 1.590 121.935 120.500 -0.260 0.000 2.140 7 R HA -0.144 4.156 4.340 -0.067 0.000 0.250 7 R C 0.732 176.896 176.300 -0.227 0.000 1.150 7 R CA 2.293 58.265 56.100 -0.214 0.000 0.966 7 R CB -0.444 29.787 30.300 -0.115 0.000 0.869 7 R HN 0.503 nan 8.270 nan 0.000 0.445 8 N N 0.559 119.159 118.700 -0.167 0.000 2.235 8 N HA 0.033 4.734 4.740 -0.067 0.000 0.209 8 N C -0.894 174.494 175.510 -0.203 0.000 1.122 8 N CA 0.074 53.036 53.050 -0.146 0.000 0.845 8 N CB 0.434 38.926 38.487 0.009 0.000 1.004 8 N HN 0.272 nan 8.380 nan 0.000 0.499 9 D N 0.093 120.353 120.400 -0.233 0.000 2.225 9 D HA 0.184 4.784 4.640 -0.067 0.000 0.249 9 D C 0.109 176.201 176.300 -0.347 0.000 1.052 9 D CA 0.187 54.115 54.000 -0.120 0.000 0.909 9 D CB 1.286 42.166 40.800 0.133 0.000 1.186 9 D HN 0.147 nan 8.370 nan 0.000 0.431 10 H N 1.713 120.830 119.070 0.078 0.000 2.439 10 H HA 0.167 4.683 4.556 -0.067 0.000 0.230 10 H C -0.274 175.118 175.328 0.106 0.000 1.420 10 H CA -0.499 55.616 56.048 0.111 0.000 1.305 10 H CB 0.277 30.099 29.762 0.100 0.000 1.667 10 H HN 0.064 nan 8.280 nan 0.000 0.515 11 L N 2.198 123.443 121.223 0.037 0.000 2.514 11 L HA -0.036 4.264 4.340 -0.067 0.000 0.280 11 L C 1.694 178.690 176.870 0.209 0.000 1.223 11 L CA 0.479 55.257 54.840 -0.103 0.000 0.864 11 L CB 0.157 41.778 42.059 -0.729 0.000 1.118 11 L HN 0.425 nan 8.230 nan 0.000 0.494 12 T N -0.597 114.040 114.554 0.139 0.000 2.748 12 T HA 0.253 4.563 4.350 -0.067 0.000 0.304 12 T C 1.581 176.375 174.700 0.156 0.000 1.041 12 T CA -0.451 61.711 62.100 0.102 0.000 1.033 12 T CB 0.367 69.227 68.868 -0.013 0.000 0.995 12 T HN 0.406 nan 8.240 nan 0.000 0.536 13 I N 1.399 121.890 120.570 -0.132 0.000 2.113 13 I HA -0.287 3.843 4.170 -0.067 0.000 0.242 13 I C 2.615 178.802 176.117 0.116 0.000 1.064 13 I CA 2.163 63.467 61.300 0.006 0.000 1.320 13 I CB -0.633 37.242 38.000 -0.208 0.000 1.028 13 I HN 0.739 nan 8.210 nan 0.000 0.406 14 N N -0.211 118.507 118.700 0.029 0.000 2.216 14 N HA -0.171 4.529 4.740 -0.067 0.000 0.183 14 N C 1.862 177.410 175.510 0.064 0.000 1.017 14 N CA 0.622 53.695 53.050 0.038 0.000 0.861 14 N CB -0.072 38.412 38.487 -0.005 0.000 0.986 14 N HN 0.402 nan 8.380 nan 0.000 0.428 15 Q N 0.098 119.926 119.800 0.046 0.000 2.061 15 Q HA -0.164 4.136 4.340 -0.067 0.000 0.204 15 Q C 1.553 177.591 176.000 0.064 0.000 0.984 15 Q CA 1.542 57.349 55.803 0.007 0.000 0.846 15 Q CB -0.160 28.540 28.738 -0.064 0.000 0.902 15 Q HN 0.495 nan 8.270 nan 0.000 0.421 16 W N 0.271 121.648 121.300 0.129 0.000 2.335 16 W HA -0.243 4.378 4.660 -0.066 0.000 0.311 16 W C 2.535 179.134 176.519 0.132 0.000 1.213 16 W CA 0.915 58.363 57.345 0.172 0.000 1.274 16 W CB -0.258 29.327 29.460 0.209 0.000 1.148 16 W HN 0.209 nan 8.180 nan 0.000 0.498 17 A N -0.092 122.932 122.820 0.340 0.000 1.859 17 A HA -0.282 3.998 4.320 -0.067 0.000 0.217 17 A C 1.799 179.482 177.584 0.165 0.000 1.198 17 A CA 2.807 54.967 52.037 0.204 0.000 0.629 17 A CB -1.484 17.579 19.000 0.105 0.000 0.830 17 A HN 0.259 nan 8.150 nan 0.000 0.446 18 T N -0.712 113.914 114.554 0.119 0.000 2.699 18 T HA -0.169 4.141 4.350 -0.067 0.000 0.268 18 T C 2.049 176.805 174.700 0.093 0.000 1.036 18 T CA 1.737 63.883 62.100 0.077 0.000 1.147 18 T CB -0.222 68.666 68.868 0.034 0.000 0.862 18 T HN 0.484 nan 8.240 nan 0.000 0.446 19 R N -0.174 120.403 120.500 0.129 0.000 2.161 19 R HA 0.206 4.506 4.340 -0.067 0.000 0.213 19 R C 2.342 178.777 176.300 0.226 0.000 1.055 19 R CA 0.528 56.700 56.100 0.120 0.000 0.996 19 R CB -0.229 30.086 30.300 0.025 0.000 0.901 19 R HN 0.404 nan 8.270 nan 0.000 0.456 20 I N 0.702 121.462 120.570 0.316 0.000 2.315 20 I HA -0.267 3.863 4.170 -0.067 0.000 0.248 20 I C 1.890 178.128 176.117 0.202 0.000 1.117 20 I CA 1.123 62.597 61.300 0.290 0.000 1.404 20 I CB -0.240 37.931 38.000 0.284 0.000 1.071 20 I HN 0.102 nan 8.210 nan 0.000 0.419 21 D N 0.964 121.463 120.400 0.165 0.000 2.108 21 D HA -0.236 4.364 4.640 -0.067 0.000 0.190 21 D C 2.038 178.404 176.300 0.110 0.000 0.995 21 D CA 1.708 55.781 54.000 0.123 0.000 0.834 21 D CB -0.149 40.704 40.800 0.089 0.000 0.967 21 D HN 0.306 nan 8.370 nan 0.000 0.446 22 E N 0.329 120.583 120.200 0.089 0.000 2.086 22 E HA -0.199 4.111 4.350 -0.067 0.000 0.205 22 E C 2.292 178.946 176.600 0.090 0.000 1.027 22 E CA 1.068 57.508 56.400 0.066 0.000 0.830 22 E CB -0.221 29.495 29.700 0.028 0.000 0.751 22 E HN 0.374 nan 8.360 nan 0.000 0.456 23 I N 0.136 120.780 120.570 0.122 0.000 2.226 23 I HA -0.278 3.852 4.170 -0.067 0.000 0.245 23 I C 2.222 178.431 176.117 0.153 0.000 1.100 23 I CA 0.944 62.331 61.300 0.145 0.000 1.374 23 I CB -0.228 37.891 38.000 0.197 0.000 1.057 23 I HN 0.125 nan 8.210 nan 0.000 0.413 24 L N 0.136 121.462 121.223 0.171 0.000 2.109 24 L HA -0.121 4.179 4.340 -0.067 0.000 0.207 24 L C 1.846 178.815 176.870 0.165 0.000 1.086 24 L CA 1.033 55.990 54.840 0.196 0.000 0.760 24 L CB -0.270 41.921 42.059 0.219 0.000 0.910 24 L HN 0.240 nan 8.230 nan 0.000 0.437 25 E N 0.302 120.581 120.200 0.131 0.000 2.444 25 E HA 0.200 4.510 4.350 -0.067 0.000 0.191 25 E C 0.397 177.050 176.600 0.088 0.000 1.041 25 E CA -0.048 56.416 56.400 0.107 0.000 0.883 25 E CB 0.341 30.095 29.700 0.090 0.000 1.024 25 E HN 0.228 nan 8.360 nan 0.000 0.470 26 A N 2.605 125.480 122.820 0.092 0.000 2.451 26 A HA 0.261 4.541 4.320 -0.067 0.000 0.266 26 A C -1.373 176.255 177.584 0.073 0.000 1.119 26 A CA -1.010 51.072 52.037 0.074 0.000 0.786 26 A CB 0.337 19.382 19.000 0.076 0.000 1.061 26 A HN -0.118 nan 8.150 nan 0.000 0.503 27 P HA -0.183 nan 4.420 nan 0.000 0.216 27 P C 0.738 178.071 177.300 0.056 0.000 1.150 27 P CA 1.716 64.850 63.100 0.057 0.000 0.843 27 P CB 0.146 31.873 31.700 0.045 0.000 0.787 28 D N -2.398 118.033 120.400 0.053 0.000 2.340 28 D HA 0.071 4.671 4.640 -0.067 0.000 0.220 28 D C 1.461 177.795 176.300 0.057 0.000 1.039 28 D CA 0.829 54.858 54.000 0.050 0.000 0.866 28 D CB -0.483 40.343 40.800 0.043 0.000 0.913 28 D HN 0.267 nan 8.370 nan 0.000 0.523 29 G N -0.462 108.380 108.800 0.070 0.000 2.259 29 G HA2 0.012 3.932 3.960 -0.067 0.000 0.217 29 G HA3 0.012 3.932 3.960 -0.067 0.000 0.217 29 G C 0.838 175.794 174.900 0.092 0.000 1.001 29 G CA 0.294 45.441 45.100 0.079 0.000 0.627 29 G HN 1.336 nan 8.290 nan 0.000 0.501 30 G N -0.007 108.845 108.800 0.087 0.000 2.781 30 G HA2 0.330 4.250 3.960 -0.067 0.000 0.683 30 G HA3 0.330 4.250 3.960 -0.067 0.000 0.683 30 G C -0.018 174.950 174.900 0.114 0.000 1.390 30 G CA 0.724 45.884 45.100 0.100 0.000 0.850 30 G HN 1.949 nan 8.290 nan 0.000 0.557 31 E N -0.931 119.349 120.200 0.134 0.000 2.422 31 E HA 0.391 4.701 4.350 -0.067 0.000 0.260 31 E C 0.265 176.995 176.600 0.217 0.000 1.108 31 E CA -0.526 55.977 56.400 0.172 0.000 0.943 31 E CB 0.857 30.681 29.700 0.206 0.000 0.961 31 E HN 0.592 nan 8.360 nan 0.000 0.443 32 V N 2.731 122.776 119.914 0.219 0.000 2.530 32 V HA 0.129 4.209 4.120 -0.067 0.000 0.282 32 V C 0.398 176.676 176.094 0.308 0.000 1.048 32 V CA -0.337 62.099 62.300 0.228 0.000 0.997 32 V CB 0.668 32.609 31.823 0.196 0.000 0.987 32 V HN 0.525 nan 8.190 nan 0.000 0.477 33 I N 5.460 126.198 120.570 0.280 0.000 2.291 33 I HA 0.217 4.347 4.170 -0.067 0.000 0.292 33 I C -0.747 175.453 176.117 0.139 0.000 1.064 33 I CA -0.128 61.315 61.300 0.238 0.000 1.269 33 I CB 0.156 38.331 38.000 0.292 0.000 1.418 33 I HN 0.580 nan 8.210 nan 0.000 0.485 34 Y N 6.899 127.130 120.300 -0.115 0.000 2.587 34 Y HA 0.313 4.824 4.550 -0.066 0.000 0.328 34 Y C 0.105 175.873 175.900 -0.220 0.000 0.980 34 Y CA -0.637 57.402 58.100 -0.102 0.000 1.272 34 Y CB 0.600 39.043 38.460 -0.028 0.000 1.094 34 Y HN 0.526 nan 8.280 nan 0.000 0.503 35 N N 4.889 123.328 118.700 -0.436 0.000 3.112 35 N HA 0.294 4.994 4.740 -0.067 0.000 0.270 35 N C -2.069 173.130 175.510 -0.519 0.000 1.385 35 N CA -0.124 52.611 53.050 -0.525 0.000 0.986 35 N CB 0.313 38.264 38.487 -0.893 0.000 1.261 35 N HN 0.248 nan 8.380 nan 0.000 0.495 36 V N 0.871 120.519 119.914 -0.443 0.000 2.555 36 V HA 0.308 4.388 4.120 -0.067 0.000 0.302 36 V C -0.221 175.817 176.094 -0.093 0.000 1.038 36 V CA -1.032 61.095 62.300 -0.287 0.000 0.887 36 V CB 1.774 33.392 31.823 -0.342 0.000 0.991 36 V HN 0.352 nan 8.190 nan 0.000 0.434 37 D N 3.188 123.563 120.400 -0.041 0.000 2.352 37 D HA 0.132 4.732 4.640 -0.067 0.000 0.245 37 D C 0.941 177.253 176.300 0.020 0.000 1.224 37 D CA -0.147 53.843 54.000 -0.016 0.000 0.879 37 D CB 1.101 41.889 40.800 -0.021 0.000 1.057 37 D HN 0.514 nan 8.370 nan 0.000 0.491 38 E N 2.704 122.926 120.200 0.037 0.000 2.511 38 E HA -0.034 4.276 4.350 -0.067 0.000 0.196 38 E C 0.514 177.129 176.600 0.026 0.000 1.066 38 E CA 0.285 56.718 56.400 0.054 0.000 0.871 38 E CB 0.068 29.812 29.700 0.074 0.000 0.863 38 E HN 0.614 nan 8.360 nan 0.000 0.520 39 N N 0.521 119.226 118.700 0.009 0.000 2.439 39 N HA -0.063 4.637 4.740 -0.067 0.000 0.176 39 N C 0.530 176.031 175.510 -0.014 0.000 1.029 39 N CA -0.116 52.934 53.050 -0.001 0.000 0.886 39 N CB 0.333 38.820 38.487 -0.001 0.000 1.057 39 N HN -0.044 nan 8.380 nan 0.000 0.437 40 D N 1.641 122.026 120.400 -0.024 0.000 2.434 40 D HA 0.004 4.604 4.640 -0.067 0.000 0.252 40 D C -1.596 174.666 176.300 -0.064 0.000 1.185 40 D CA -1.158 52.817 54.000 -0.043 0.000 0.886 40 D CB 1.144 41.914 40.800 -0.049 0.000 1.148 40 D HN 0.213 nan 8.370 nan 0.000 0.483 41 P HA 0.119 nan 4.420 nan 0.000 0.264 41 P C 0.089 177.344 177.300 -0.075 0.000 1.259 41 P CA -0.104 62.961 63.100 -0.058 0.000 0.841 41 P CB 0.558 32.237 31.700 -0.036 0.000 1.232 42 R N 1.231 121.683 120.500 -0.081 0.000 2.679 42 R HA 0.145 4.445 4.340 -0.067 0.000 0.268 42 R C 0.735 176.950 176.300 -0.141 0.000 1.044 42 R CA -0.006 56.047 56.100 -0.079 0.000 1.105 42 R CB 0.466 30.734 30.300 -0.052 0.000 0.989 42 R HN 0.200 nan 8.270 nan 0.000 0.447 43 E N 1.929 122.074 120.200 -0.091 0.000 2.366 43 E HA -0.018 4.292 4.350 -0.067 0.000 0.266 43 E C -0.777 175.793 176.600 -0.051 0.000 1.051 43 E CA -0.431 55.914 56.400 -0.092 0.000 0.884 43 E CB 0.532 30.230 29.700 -0.004 0.000 1.006 43 E HN 0.299 nan 8.360 nan 0.000 0.417 44 Y N 3.076 123.417 120.300 0.068 0.000 2.650 44 Y HA -0.095 4.415 4.550 -0.066 0.000 0.331 44 Y C 1.299 177.229 175.900 0.051 0.000 1.165 44 Y CA 0.138 58.271 58.100 0.056 0.000 1.473 44 Y CB 0.391 38.887 38.460 0.059 0.000 1.224 44 Y HN 0.590 nan 8.280 nan 0.000 0.533 45 D N 2.306 122.835 120.400 0.216 0.000 2.144 45 D HA 0.008 4.608 4.640 -0.067 0.000 0.200 45 D C 0.265 176.607 176.300 0.071 0.000 0.978 45 D CA 1.354 55.426 54.000 0.121 0.000 0.833 45 D CB 0.337 41.195 40.800 0.096 0.000 0.961 45 D HN 0.510 nan 8.370 nan 0.000 0.470 46 A N 0.036 122.887 122.820 0.052 0.000 2.488 46 A HA 0.550 4.830 4.320 -0.067 0.000 0.295 46 A C -0.980 176.529 177.584 -0.125 0.000 1.045 46 A CA -0.601 51.358 52.037 -0.129 0.000 0.703 46 A CB 1.154 19.912 19.000 -0.404 0.000 1.271 46 A HN -0.004 nan 8.150 nan 0.000 0.400 47 I N 1.783 122.256 120.570 -0.163 0.000 2.353 47 I HA 0.379 4.509 4.170 -0.067 0.000 0.293 47 I C -1.011 174.991 176.117 -0.191 0.000 0.992 47 I CA -0.280 60.926 61.300 -0.157 0.000 1.268 47 I CB 1.112 39.039 38.000 -0.121 0.000 1.387 47 I HN 0.551 nan 8.210 nan 0.000 0.478 48 F N 6.283 126.158 119.950 -0.125 0.000 2.385 48 F HA 0.357 4.844 4.527 -0.067 0.000 0.360 48 F C 0.214 175.967 175.800 -0.078 0.000 1.122 48 F CA -0.701 57.253 58.000 -0.077 0.000 1.090 48 F CB 0.828 39.786 39.000 -0.070 0.000 1.150 48 F HN 0.162 nan 8.300 nan 0.000 0.472 49 I N 3.874 124.491 120.570 0.079 0.000 2.294 49 I HA 0.434 4.564 4.170 -0.067 0.000 0.295 49 I C 0.594 176.744 176.117 0.056 0.000 1.098 49 I CA -0.451 60.873 61.300 0.039 0.000 1.277 49 I CB -0.442 37.564 38.000 0.010 0.000 1.434 49 I HN 0.691 nan 8.210 nan 0.000 0.498 50 G N 4.180 112.999 108.800 0.033 0.000 3.069 50 G HA2 0.097 4.017 3.960 -0.067 0.000 0.686 50 G HA3 0.097 4.017 3.960 -0.067 0.000 0.686 50 G C 0.019 174.937 174.900 0.030 0.000 1.161 50 G CA -0.523 44.594 45.100 0.029 0.000 0.804 50 G HN 0.969 nan 8.290 nan 0.000 0.608 51 G N 0.598 109.390 108.800 -0.013 0.000 4.144 51 G HA2 0.694 4.614 3.960 -0.067 0.000 0.297 51 G HA3 0.694 4.614 3.960 -0.067 0.000 0.297 51 G C 0.888 175.784 174.900 -0.007 0.000 1.090 51 G CA 0.969 46.035 45.100 -0.056 0.000 0.870 51 G HN 1.357 nan 8.290 nan 0.000 0.532 52 G N -0.017 108.817 108.800 0.055 0.000 2.485 52 G HA2 0.431 4.351 3.960 -0.067 0.000 0.260 52 G HA3 0.431 4.351 3.960 -0.067 0.000 0.260 52 G C 1.546 176.501 174.900 0.091 0.000 1.459 52 G CA 0.425 45.586 45.100 0.102 0.000 1.060 52 G HN 0.439 nan 8.290 nan 0.000 0.546 53 A N -0.640 122.236 122.820 0.092 0.000 1.892 53 A HA 0.041 4.321 4.320 -0.067 0.000 0.218 53 A C 2.751 180.382 177.584 0.079 0.000 1.188 53 A CA 3.152 55.233 52.037 0.074 0.000 0.631 53 A CB -1.084 17.902 19.000 -0.024 0.000 0.822 53 A HN 1.265 nan 8.150 nan 0.000 0.447 54 A N -0.857 121.995 122.820 0.053 0.000 1.854 54 A HA 0.214 4.494 4.320 -0.067 0.000 0.214 54 A C 2.483 180.130 177.584 0.104 0.000 1.192 54 A CA 1.844 53.925 52.037 0.073 0.000 0.611 54 A CB -1.482 17.563 19.000 0.074 0.000 0.832 54 A HN 0.784 nan 8.150 nan 0.000 0.442 55 G N -0.624 108.226 108.800 0.084 0.000 2.446 55 G HA2 -0.277 3.643 3.960 -0.067 0.000 0.217 55 G HA3 -0.277 3.643 3.960 -0.067 0.000 0.217 55 G C 1.790 176.496 174.900 -0.324 0.000 1.168 55 G CA 1.142 46.227 45.100 -0.024 0.000 0.771 55 G HN 0.531 nan 8.290 nan 0.000 0.551 56 R N -0.841 119.581 120.500 -0.130 0.000 2.066 56 R HA 0.029 4.329 4.340 -0.067 0.000 0.232 56 R C 2.364 178.581 176.300 -0.137 0.000 1.131 56 R CA 1.208 57.220 56.100 -0.147 0.000 0.955 56 R CB -0.365 29.918 30.300 -0.029 0.000 0.851 56 R HN 0.403 nan 8.270 nan 0.000 0.432 57 F N -0.208 119.658 119.950 -0.141 0.000 2.163 57 F HA -0.002 4.486 4.527 -0.066 0.000 0.297 57 F C 2.414 178.168 175.800 -0.077 0.000 1.094 57 F CA 1.313 59.270 58.000 -0.073 0.000 1.290 57 F CB -0.505 38.482 39.000 -0.021 0.000 1.017 57 F HN 0.219 nan 8.300 nan 0.000 0.483 58 G N -0.713 108.116 108.800 0.049 0.000 2.476 58 G HA2 -0.289 3.631 3.960 -0.067 0.000 0.218 58 G HA3 -0.289 3.631 3.960 -0.067 0.000 0.218 58 G C 1.848 176.639 174.900 -0.182 0.000 1.164 58 G CA 1.259 46.383 45.100 0.041 0.000 0.768 58 G HN 0.336 nan 8.290 nan 0.000 0.560 59 S N 1.132 116.362 115.700 -0.783 0.000 2.359 59 S HA -0.075 4.355 4.470 -0.067 0.000 0.224 59 S C 2.819 177.289 174.600 -0.216 0.000 1.035 59 S CA 1.376 59.223 58.200 -0.589 0.000 1.018 59 S CB -0.542 62.250 63.200 -0.679 0.000 0.876 59 S HN 0.651 nan 8.310 nan 0.000 0.448 60 A N 0.510 123.207 122.820 -0.206 0.000 1.873 60 A HA -0.196 4.084 4.320 -0.067 0.000 0.218 60 A C 2.014 179.549 177.584 -0.083 0.000 1.193 60 A CA 1.932 53.864 52.037 -0.175 0.000 0.629 60 A CB -1.059 17.763 19.000 -0.297 0.000 0.826 60 A HN 0.568 nan 8.150 nan 0.000 0.447 61 Y N -0.457 119.782 120.300 -0.101 0.000 2.184 61 Y HA -0.058 4.452 4.550 -0.066 0.000 0.290 61 Y C 2.196 178.080 175.900 -0.026 0.000 1.129 61 Y CA 1.612 59.683 58.100 -0.048 0.000 1.144 61 Y CB -0.278 38.178 38.460 -0.007 0.000 0.995 61 Y HN 0.289 nan 8.280 nan 0.000 0.513 62 L N -0.090 121.256 121.223 0.206 0.000 2.013 62 L HA -0.290 4.010 4.340 -0.067 0.000 0.212 62 L C 2.635 179.537 176.870 0.054 0.000 1.073 62 L CA 2.014 56.948 54.840 0.157 0.000 0.753 62 L CB -0.317 41.874 42.059 0.220 0.000 0.890 62 L HN 0.134 nan 8.230 nan 0.000 0.432 63 R N 0.185 120.689 120.500 0.007 0.000 2.081 63 R HA -0.137 4.163 4.340 -0.067 0.000 0.235 63 R C 2.169 178.425 176.300 -0.073 0.000 1.131 63 R CA 1.729 57.811 56.100 -0.031 0.000 0.960 63 R CB -0.818 29.448 30.300 -0.057 0.000 0.856 63 R HN 0.501 nan 8.270 nan 0.000 0.436 64 A N 0.358 123.098 122.820 -0.133 0.000 1.948 64 A HA -0.192 4.088 4.320 -0.067 0.000 0.220 64 A C 2.134 179.611 177.584 -0.177 0.000 1.177 64 A CA 1.956 53.875 52.037 -0.197 0.000 0.636 64 A CB -0.543 18.248 19.000 -0.348 0.000 0.815 64 A HN 0.449 nan 8.150 nan 0.000 0.449 65 M N -1.364 118.144 119.600 -0.152 0.000 2.659 65 M HA 0.132 4.572 4.480 -0.067 0.000 0.243 65 M C 1.320 177.596 176.300 -0.040 0.000 1.111 65 M CA 0.844 56.092 55.300 -0.086 0.000 1.070 65 M CB 0.041 32.634 32.600 -0.012 0.000 1.525 65 M HN 0.675 nan 8.290 nan 0.000 0.517 66 G N 0.294 109.071 108.800 -0.039 0.000 2.141 66 G HA2 -0.164 3.756 3.960 -0.067 0.000 0.231 66 G HA3 -0.164 3.756 3.960 -0.067 0.000 0.231 66 G C 0.202 175.104 174.900 0.003 0.000 0.984 66 G CA -0.254 44.833 45.100 -0.021 0.000 0.660 66 G HN 0.625 nan 8.290 nan 0.000 0.525 67 G N -0.967 107.845 108.800 0.020 0.000 2.522 67 G HA2 0.618 4.538 3.960 -0.067 0.000 0.304 67 G HA3 0.618 4.538 3.960 -0.067 0.000 0.304 67 G C -0.132 174.809 174.900 0.068 0.000 1.210 67 G CA -0.582 44.547 45.100 0.048 0.000 0.960 67 G HN 0.417 nan 8.290 nan 0.000 0.497 68 R N 0.040 120.603 120.500 0.105 0.000 2.338 68 R HA 0.433 4.733 4.340 -0.067 0.000 0.317 68 R C -0.804 175.658 176.300 0.271 0.000 0.968 68 R CA -0.522 55.680 56.100 0.170 0.000 0.849 68 R CB 1.348 31.736 30.300 0.147 0.000 1.128 68 R HN 0.681 nan 8.270 nan 0.000 0.448 69 Q N 3.071 123.013 119.800 0.237 0.000 2.423 69 Q HA 0.549 4.849 4.340 -0.067 0.000 0.278 69 Q C -1.783 174.133 176.000 -0.140 0.000 1.097 69 Q CA -0.964 54.927 55.803 0.146 0.000 0.809 69 Q CB 1.995 30.861 28.738 0.214 0.000 1.391 69 Q HN 0.420 nan 8.270 nan 0.000 0.428 70 L N 1.499 122.486 121.223 -0.394 0.000 2.410 70 L HA 0.672 4.972 4.340 -0.067 0.000 0.270 70 L C -1.711 175.034 176.870 -0.209 0.000 0.983 70 L CA -0.753 53.762 54.840 -0.541 0.000 0.822 70 L CB 1.905 43.238 42.059 -1.210 0.000 1.285 70 L HN 0.881 nan 8.230 nan 0.000 0.409 71 I N 5.059 125.531 120.570 -0.163 0.000 2.353 71 I HA 0.455 4.585 4.170 -0.067 0.000 0.293 71 I C -0.691 175.349 176.117 -0.129 0.000 0.992 71 I CA -0.756 60.490 61.300 -0.090 0.000 1.268 71 I CB 1.721 39.658 38.000 -0.105 0.000 1.387 71 I HN 0.270 nan 8.210 nan 0.000 0.478 72 V N 5.465 125.321 119.914 -0.098 0.000 2.384 72 V HA 0.419 4.499 4.120 -0.067 0.000 0.287 72 V C -0.446 175.604 176.094 -0.073 0.000 1.020 72 V CA -0.508 61.736 62.300 -0.093 0.000 0.850 72 V CB 1.634 33.409 31.823 -0.079 0.000 0.987 72 V HN 0.673 nan 8.190 nan 0.000 0.436 73 D N 3.267 123.612 120.400 -0.092 0.000 2.879 73 D HA 0.288 4.888 4.640 -0.067 0.000 0.236 73 D C 0.904 177.120 176.300 -0.140 0.000 1.171 73 D CA -0.649 53.282 54.000 -0.115 0.000 0.868 73 D CB 2.493 43.211 40.800 -0.137 0.000 1.598 73 D HN 0.618 nan 8.370 nan 0.000 0.497 74 R N 1.868 122.250 120.500 -0.197 0.000 2.235 74 R HA 0.005 4.305 4.340 -0.067 0.000 0.213 74 R C 0.098 176.221 176.300 -0.295 0.000 1.059 74 R CA 0.174 56.125 56.100 -0.248 0.000 0.997 74 R CB 0.016 30.129 30.300 -0.312 0.000 0.884 74 R HN 0.293 nan 8.270 nan 0.000 0.462 75 W N 1.530 122.594 121.300 -0.392 0.000 2.283 75 W HA 0.259 4.879 4.660 -0.067 0.000 0.341 75 W C -1.516 174.659 176.519 -0.573 0.000 1.206 75 W CA -2.918 54.028 57.345 -0.665 0.000 1.294 75 W CB 0.808 29.383 29.460 -1.475 0.000 1.154 75 W HN -0.122 nan 8.180 nan 0.000 0.613 76 P HA 0.012 nan 4.420 nan 0.000 0.255 76 P C -0.782 176.471 177.300 -0.080 0.000 1.301 76 P CA 0.528 63.611 63.100 -0.030 0.000 0.817 76 P CB -0.286 31.500 31.700 0.143 0.000 1.259 77 F N -1.892 117.949 119.950 -0.182 0.000 2.620 77 F HA 0.626 5.113 4.527 -0.067 0.000 0.320 77 F C -0.683 174.953 175.800 -0.274 0.000 1.069 77 F CA -2.001 55.810 58.000 -0.315 0.000 0.953 77 F CB 0.527 39.227 39.000 -0.500 0.000 1.322 77 F HN -0.394 nan 8.300 nan 0.000 0.479 78 L N 0.698 121.874 121.223 -0.078 0.000 2.400 78 L HA 0.703 5.003 4.340 -0.067 0.000 0.264 78 L C 1.043 178.007 176.870 0.156 0.000 1.061 78 L CA -0.181 54.608 54.840 -0.087 0.000 0.799 78 L CB 1.385 43.271 42.059 -0.288 0.000 1.240 78 L HN 1.143 nan 8.230 nan 0.000 0.461 79 G N -0.202 108.666 108.800 0.114 0.000 2.259 79 G HA2 -0.028 3.892 3.960 -0.067 0.000 0.217 79 G HA3 -0.028 3.892 3.960 -0.067 0.000 0.217 79 G C 0.630 175.661 174.900 0.219 0.000 1.001 79 G CA -0.107 45.093 45.100 0.167 0.000 0.627 79 G HN 1.479 nan 8.290 nan 0.000 0.501 80 G N -0.267 108.712 108.800 0.298 0.000 2.512 80 G HA2 0.059 3.979 3.960 -0.067 0.000 0.254 80 G HA3 0.059 3.979 3.960 -0.067 0.000 0.254 80 G C 1.533 176.669 174.900 0.393 0.000 1.199 80 G CA 2.344 47.641 45.100 0.328 0.000 0.941 80 G HN 2.043 nan 8.290 nan 0.000 0.569 81 S N -0.764 115.145 115.700 0.348 0.000 2.402 81 S HA -0.134 4.296 4.470 -0.067 0.000 0.229 81 S C 2.557 177.329 174.600 0.287 0.000 1.021 81 S CA 2.390 60.814 58.200 0.373 0.000 0.974 81 S CB -1.015 62.388 63.200 0.339 0.000 0.800 81 S HN 1.935 nan 8.310 nan 0.000 0.484 82 C N 3.659 123.082 119.300 0.204 0.000 2.367 82 C HA 0.004 4.424 4.460 -0.067 0.000 0.276 82 C C 0.036 175.096 174.990 0.117 0.000 1.195 82 C CA 1.613 60.712 59.018 0.136 0.000 1.756 82 C CB -1.395 26.400 27.740 0.092 0.000 2.046 82 C HN 0.573 nan 8.230 nan 0.000 0.453 83 P HA -0.050 nan 4.420 nan 0.000 0.227 83 P C 0.901 178.261 177.300 0.100 0.000 1.161 83 P CA 1.765 64.879 63.100 0.025 0.000 0.788 83 P CB -0.314 31.338 31.700 -0.080 0.000 0.822 84 H N 1.236 120.348 119.070 0.071 0.000 2.451 84 H HA 0.034 4.550 4.556 -0.066 0.000 0.294 84 H C 1.020 176.549 175.328 0.334 0.000 1.028 84 H CA 1.812 57.916 56.048 0.094 0.000 1.349 84 H CB 0.196 29.892 29.762 -0.110 0.000 1.444 84 H HN 0.160 nan 8.280 nan 0.000 0.538 85 N N -2.042 116.857 118.700 0.332 0.000 1.958 85 N HA 0.219 4.919 4.740 -0.067 0.000 0.223 85 N C -0.025 175.728 175.510 0.407 0.000 1.395 85 N CA 0.422 53.674 53.050 0.337 0.000 0.737 85 N CB 0.216 38.947 38.487 0.407 0.000 1.155 85 N HN 0.221 nan 8.380 nan 0.000 0.529 86 A N 0.353 123.316 122.820 0.238 0.000 2.733 86 A HA 0.403 4.683 4.320 -0.067 0.000 0.210 86 A C 1.595 179.273 177.584 0.158 0.000 2.062 86 A CA 0.548 52.673 52.037 0.146 0.000 1.765 86 A CB -0.667 18.389 19.000 0.093 0.000 1.287 86 A HN 0.243 nan 8.150 nan 0.000 0.395 87 C N -0.204 119.191 119.300 0.158 0.000 2.429 87 C HA 0.017 4.437 4.460 -0.067 0.000 0.277 87 C C 2.566 177.584 174.990 0.046 0.000 1.262 87 C CA 0.868 60.014 59.018 0.214 0.000 1.733 87 C CB -1.453 26.365 27.740 0.131 0.000 2.010 87 C HN 0.391 nan 8.230 nan 0.000 0.483 88 V N 2.782 122.664 119.914 -0.055 0.000 2.237 88 V HA -0.146 3.934 4.120 -0.067 0.000 0.245 88 V C 0.246 176.128 176.094 -0.353 0.000 1.046 88 V CA 2.629 64.844 62.300 -0.141 0.000 1.007 88 V CB -1.889 29.913 31.823 -0.035 0.000 0.638 88 V HN 0.374 nan 8.190 nan 0.000 0.445 89 P HA -0.211 nan 4.420 nan 0.000 0.217 89 P C 1.543 178.025 177.300 -1.363 0.000 1.150 89 P CA 2.127 64.335 63.100 -1.486 0.000 0.832 89 P CB -0.269 30.325 31.700 -1.844 0.000 0.787 90 H N 0.758 119.413 119.070 -0.692 0.000 2.321 90 H HA -0.213 4.303 4.556 -0.067 0.000 0.295 90 H C 2.007 177.014 175.328 -0.534 0.000 1.102 90 H CA 1.941 57.681 56.048 -0.513 0.000 1.266 90 H CB -1.434 28.274 29.762 -0.089 0.000 1.363 90 H HN 0.255 nan 8.280 nan 0.000 0.492 91 H N -0.798 117.848 119.070 -0.707 0.000 2.389 91 H HA -0.088 4.429 4.556 -0.065 0.000 0.299 91 H C 2.383 177.416 175.328 -0.492 0.000 1.081 91 H CA 1.153 56.828 56.048 -0.622 0.000 1.345 91 H CB -0.027 29.466 29.762 -0.448 0.000 1.393 91 H HN 0.358 nan 8.280 nan 0.000 0.520 92 L N 0.700 121.646 121.223 -0.461 0.000 2.046 92 L HA -0.144 4.156 4.340 -0.067 0.000 0.208 92 L C 2.059 178.674 176.870 -0.425 0.000 1.077 92 L CA 1.478 56.056 54.840 -0.437 0.000 0.747 92 L CB -0.897 40.865 42.059 -0.495 0.000 0.896 92 L HN 0.097 nan 8.230 nan 0.000 0.432 93 F N -1.222 118.372 119.950 -0.594 0.000 2.146 93 F HA -0.166 4.320 4.527 -0.068 0.000 0.298 93 F C 2.479 177.982 175.800 -0.495 0.000 1.096 93 F CA 0.781 58.225 58.000 -0.925 0.000 1.275 93 F CB -0.556 37.585 39.000 -1.433 0.000 1.008 93 F HN 0.023 nan 8.300 nan 0.000 0.480 94 S N -0.113 115.409 115.700 -0.298 0.000 2.382 94 S HA -0.190 4.240 4.470 -0.067 0.000 0.228 94 S C 1.420 175.913 174.600 -0.177 0.000 1.027 94 S CA 1.407 59.425 58.200 -0.304 0.000 0.991 94 S CB -0.355 62.364 63.200 -0.800 0.000 0.823 94 S HN 0.299 nan 8.310 nan 0.000 0.469 95 D N 0.881 121.173 120.400 -0.180 0.000 2.104 95 D HA -0.075 4.526 4.640 -0.067 0.000 0.194 95 D C 2.040 178.347 176.300 0.012 0.000 0.994 95 D CA 0.894 54.853 54.000 -0.069 0.000 0.830 95 D CB -0.460 40.296 40.800 -0.073 0.000 0.959 95 D HN 0.350 nan 8.370 nan 0.000 0.452 96 C N 0.643 119.974 119.300 0.051 0.000 2.425 96 C HA -0.028 4.393 4.460 -0.067 0.000 0.277 96 C C 2.834 177.936 174.990 0.186 0.000 1.280 96 C CA 0.734 59.848 59.018 0.161 0.000 1.744 96 C CB -1.078 26.852 27.740 0.316 0.000 1.989 96 C HN 0.363 nan 8.230 nan 0.000 0.491 97 A N 0.505 123.442 122.820 0.195 0.000 1.898 97 A HA 0.096 4.376 4.320 -0.067 0.000 0.216 97 A C 2.356 180.056 177.584 0.192 0.000 1.181 97 A CA 2.027 54.172 52.037 0.179 0.000 0.620 97 A CB -0.834 18.210 19.000 0.073 0.000 0.819 97 A HN 0.560 nan 8.150 nan 0.000 0.442 98 A N -0.516 122.393 122.820 0.148 0.000 1.873 98 A HA -0.104 4.177 4.320 -0.067 0.000 0.215 98 A C 1.961 179.603 177.584 0.097 0.000 1.186 98 A CA 1.583 53.715 52.037 0.159 0.000 0.616 98 A CB -0.404 18.694 19.000 0.163 0.000 0.823 98 A HN 0.421 nan 8.150 nan 0.000 0.442 99 E N 0.049 120.293 120.200 0.074 0.000 2.110 99 E HA -0.121 4.189 4.350 -0.067 0.000 0.193 99 E C 2.038 178.698 176.600 0.101 0.000 0.988 99 E CA 0.842 57.293 56.400 0.084 0.000 0.804 99 E CB -0.403 29.352 29.700 0.091 0.000 0.745 99 E HN 0.654 nan 8.360 nan 0.000 0.458 100 L N 0.343 121.624 121.223 0.096 0.000 2.093 100 L HA -0.093 4.207 4.340 -0.067 0.000 0.208 100 L C 2.684 179.569 176.870 0.024 0.000 1.085 100 L CA 0.853 55.734 54.840 0.067 0.000 0.755 100 L CB -0.275 41.821 42.059 0.061 0.000 0.904 100 L HN 0.158 nan 8.230 nan 0.000 0.435 101 M N -0.579 119.041 119.600 0.035 0.000 2.159 101 M HA -0.238 4.202 4.480 -0.067 0.000 0.263 101 M C 2.180 178.478 176.300 -0.003 0.000 1.063 101 M CA 1.683 56.954 55.300 -0.050 0.000 1.110 101 M CB 0.052 32.584 32.600 -0.113 0.000 1.374 101 M HN 0.241 nan 8.290 nan 0.000 0.411 102 L N 0.741 122.002 121.223 0.064 0.000 2.005 102 L HA -0.027 4.273 4.340 -0.067 0.000 0.207 102 L C 2.515 179.249 176.870 -0.227 0.000 1.072 102 L CA 2.200 57.058 54.840 0.029 0.000 0.744 102 L CB -0.977 41.093 42.059 0.019 0.000 0.895 102 L HN 0.322 nan 8.230 nan 0.000 0.433 103 A N -0.315 122.404 122.820 -0.169 0.000 1.908 103 A HA -0.238 4.042 4.320 -0.067 0.000 0.218 103 A C 2.415 179.898 177.584 -0.170 0.000 1.181 103 A CA 1.996 53.928 52.037 -0.175 0.000 0.627 103 A CB -0.600 18.458 19.000 0.096 0.000 0.818 103 A HN 0.524 nan 8.150 nan 0.000 0.445 104 R N -1.125 119.302 120.500 -0.122 0.000 2.075 104 R HA -0.070 4.230 4.340 -0.067 0.000 0.232 104 R C 2.277 178.458 176.300 -0.199 0.000 1.126 104 R CA 1.712 57.735 56.100 -0.128 0.000 0.963 104 R CB -0.787 29.446 30.300 -0.112 0.000 0.858 104 R HN 0.535 nan 8.270 nan 0.000 0.435 105 T N 0.553 114.949 114.554 -0.263 0.000 2.746 105 T HA -0.113 4.197 4.350 -0.067 0.000 0.267 105 T C 1.026 175.333 174.700 -0.655 0.000 1.039 105 T CA 1.327 63.160 62.100 -0.445 0.000 1.142 105 T CB -0.130 68.472 68.868 -0.443 0.000 0.866 105 T HN 0.152 nan 8.240 nan 0.000 0.444 106 F N 1.281 121.026 119.950 -0.340 0.000 2.684 106 F HA 0.384 4.872 4.527 -0.065 0.000 0.298 106 F C 1.144 176.791 175.800 -0.255 0.000 1.120 106 F CA -0.688 57.093 58.000 -0.366 0.000 1.332 106 F CB 0.105 38.728 39.000 -0.629 0.000 0.986 106 F HN -0.062 nan 8.300 nan 0.000 0.524 107 S N 1.014 116.656 115.700 -0.097 0.000 2.784 107 S HA 0.227 4.657 4.470 -0.067 0.000 0.322 107 S C 1.337 175.944 174.600 0.011 0.000 1.234 107 S CA 0.987 59.174 58.200 -0.021 0.000 1.064 107 S CB -0.163 63.008 63.200 -0.049 0.000 0.787 107 S HN 0.954 nan 8.310 nan 0.000 0.506 108 G N 3.751 112.580 108.800 0.048 0.000 2.160 108 G HA2 -0.214 3.706 3.960 -0.067 0.000 0.251 108 G HA3 -0.214 3.706 3.960 -0.067 0.000 0.251 108 G C -0.206 174.678 174.900 -0.026 0.000 1.008 108 G CA 0.505 45.614 45.100 0.015 0.000 0.724 108 G HN 0.825 nan 8.290 nan 0.000 0.514 109 Q N -1.479 118.316 119.800 -0.008 0.000 2.377 109 Q HA 0.651 4.951 4.340 -0.067 0.000 0.271 109 Q C 0.771 176.677 176.000 -0.156 0.000 1.077 109 Q CA -0.953 54.723 55.803 -0.212 0.000 0.820 109 Q CB 1.746 30.367 28.738 -0.194 0.000 1.347 109 Q HN 0.438 nan 8.270 nan 0.000 0.444 110 Y N -1.335 118.969 120.300 0.007 0.000 2.865 110 Y HA -0.455 4.054 4.550 -0.068 0.000 0.468 110 Y C 1.236 177.137 175.900 0.000 0.000 1.176 110 Y CA 1.663 59.745 58.100 -0.029 0.000 2.599 110 Y CB -1.325 37.001 38.460 -0.224 0.000 1.207 110 Y HN 0.903 nan 8.280 nan 0.000 0.627 111 W N -0.835 120.455 121.300 -0.016 0.000 2.770 111 W HA 0.390 5.010 4.660 -0.066 0.000 0.256 111 W C 0.102 176.536 176.519 -0.141 0.000 1.291 111 W CA -0.450 56.797 57.345 -0.164 0.000 1.396 111 W CB -0.585 28.692 29.460 -0.304 0.000 1.114 111 W HN 0.037 nan 8.180 nan 0.000 0.637 112 F N 5.136 124.923 119.950 -0.272 0.000 2.541 112 F HA 0.214 4.703 4.527 -0.063 0.000 0.378 112 F C -1.092 174.683 175.800 -0.042 0.000 1.068 112 F CA -2.623 55.269 58.000 -0.179 0.000 1.199 112 F CB -0.341 38.516 39.000 -0.237 0.000 1.091 112 F HN -0.280 nan 8.300 nan 0.000 0.555 113 P HA -0.053 nan 4.420 nan 0.000 0.274 113 P C -0.552 176.800 177.300 0.086 0.000 1.260 113 P CA -0.376 62.788 63.100 0.107 0.000 0.793 113 P CB 0.744 32.502 31.700 0.097 0.000 1.048 114 D N 1.093 121.523 120.400 0.050 0.000 2.339 114 D HA 0.070 4.670 4.640 -0.067 0.000 0.256 114 D C 0.762 177.075 176.300 0.022 0.000 1.214 114 D CA 0.059 54.075 54.000 0.027 0.000 0.877 114 D CB 0.247 41.056 40.800 0.015 0.000 1.111 114 D HN 0.094 nan 8.370 nan 0.000 0.478 115 M N 2.747 122.353 119.600 0.009 0.000 2.428 115 M HA -0.003 4.437 4.480 -0.067 0.000 0.239 115 M C 1.636 177.926 176.300 -0.016 0.000 1.121 115 M CA 0.062 55.361 55.300 -0.001 0.000 1.019 115 M CB -0.432 32.162 32.600 -0.010 0.000 1.485 115 M HN 0.280 nan 8.290 nan 0.000 0.484 116 T N 1.491 116.035 114.554 -0.016 0.000 2.635 116 T HA -0.180 4.130 4.350 -0.067 0.000 0.267 116 T C 1.343 176.031 174.700 -0.021 0.000 1.040 116 T CA 1.695 63.782 62.100 -0.022 0.000 1.156 116 T CB -0.043 68.814 68.868 -0.018 0.000 0.863 116 T HN 0.474 nan 8.240 nan 0.000 0.430 117 E N 0.015 120.206 120.200 -0.015 0.000 2.465 117 E HA 0.140 4.450 4.350 -0.067 0.000 0.195 117 E C 0.087 176.678 176.600 -0.016 0.000 1.028 117 E CA -0.204 56.187 56.400 -0.015 0.000 0.899 117 E CB 0.403 30.096 29.700 -0.011 0.000 1.032 117 E HN 0.051 nan 8.360 nan 0.000 0.468 118 K N 1.417 121.807 120.400 -0.016 0.000 2.316 118 K HA 0.162 4.442 4.320 -0.067 0.000 0.289 118 K C -1.044 175.538 176.600 -0.030 0.000 1.070 118 K CA -0.187 56.090 56.287 -0.016 0.000 0.928 118 K CB 0.682 33.179 32.500 -0.004 0.000 1.039 118 K HN -0.180 nan 8.250 nan 0.000 0.480 119 V N 5.836 125.729 119.914 -0.034 0.000 2.370 119 V HA 0.311 4.391 4.120 -0.067 0.000 0.283 119 V C -0.323 175.739 176.094 -0.054 0.000 1.023 119 V CA -0.996 61.271 62.300 -0.055 0.000 0.857 119 V CB 1.636 33.423 31.823 -0.059 0.000 0.985 119 V HN 0.509 nan 8.190 nan 0.000 0.443 120 V N 3.883 123.755 119.914 -0.071 0.000 2.607 120 V HA 0.498 4.578 4.120 -0.067 0.000 0.289 120 V C 1.026 177.069 176.094 -0.086 0.000 1.053 120 V CA -0.216 62.050 62.300 -0.057 0.000 0.996 120 V CB 1.708 33.499 31.823 -0.052 0.000 0.995 120 V HN 0.963 nan 8.190 nan 0.000 0.476 121 G N 3.242 112.011 108.800 -0.053 0.000 2.358 121 G HA2 0.372 4.292 3.960 -0.067 0.000 0.273 121 G HA3 0.372 4.292 3.960 -0.067 0.000 0.273 121 G C 0.792 175.652 174.900 -0.067 0.000 1.215 121 G CA -0.333 44.723 45.100 -0.074 0.000 0.910 121 G HN 0.725 nan 8.290 nan 0.000 0.467 122 I N 1.636 122.111 120.570 -0.159 0.000 2.179 122 I HA -0.176 3.954 4.170 -0.067 0.000 0.242 122 I C 2.784 178.857 176.117 -0.073 0.000 1.088 122 I CA 1.270 62.497 61.300 -0.122 0.000 1.357 122 I CB -0.039 37.747 38.000 -0.358 0.000 1.051 122 I HN 0.587 nan 8.210 nan 0.000 0.409 123 K N 1.005 121.312 120.400 -0.156 0.000 2.063 123 K HA -0.231 4.049 4.320 -0.067 0.000 0.208 123 K C 2.044 178.645 176.600 0.002 0.000 1.048 123 K CA 1.506 57.736 56.287 -0.094 0.000 0.928 123 K CB -0.044 32.384 32.500 -0.119 0.000 0.713 123 K HN 0.264 nan 8.250 nan 0.000 0.442 124 E N 0.050 120.256 120.200 0.009 0.000 2.097 124 E HA -0.195 4.115 4.350 -0.067 0.000 0.196 124 E C 1.937 178.595 176.600 0.095 0.000 1.000 124 E CA 1.691 58.118 56.400 0.046 0.000 0.804 124 E CB 0.051 29.773 29.700 0.036 0.000 0.740 124 E HN 0.180 nan 8.360 nan 0.000 0.454 125 V N 0.480 120.480 119.914 0.143 0.000 2.488 125 V HA -0.167 3.913 4.120 -0.067 0.000 0.246 125 V C 2.386 178.644 176.094 0.273 0.000 1.046 125 V CA 0.910 63.340 62.300 0.218 0.000 1.053 125 V CB -0.156 31.867 31.823 0.334 0.000 0.679 125 V HN 0.090 nan 8.190 nan 0.000 0.458 126 V N 0.324 120.379 119.914 0.235 0.000 2.343 126 V HA -0.243 3.837 4.120 -0.067 0.000 0.247 126 V C 2.291 178.538 176.094 0.254 0.000 1.051 126 V CA 2.130 64.611 62.300 0.302 0.000 1.036 126 V CB -0.653 31.269 31.823 0.164 0.000 0.654 126 V HN 0.537 nan 8.190 nan 0.000 0.451 127 D N -0.178 120.311 120.400 0.149 0.000 2.144 127 D HA -0.147 4.453 4.640 -0.067 0.000 0.199 127 D C 1.964 178.312 176.300 0.080 0.000 0.984 127 D CA 1.083 55.142 54.000 0.098 0.000 0.834 127 D CB -0.310 40.529 40.800 0.065 0.000 0.955 127 D HN 0.354 nan 8.370 nan 0.000 0.465 128 L N 0.075 121.358 121.223 0.100 0.000 2.013 128 L HA -0.164 4.136 4.340 -0.067 0.000 0.212 128 L C 2.166 179.071 176.870 0.059 0.000 1.073 128 L CA 1.554 56.437 54.840 0.072 0.000 0.753 128 L CB -0.798 41.312 42.059 0.085 0.000 0.890 128 L HN 0.029 nan 8.230 nan 0.000 0.432 129 F N 0.260 120.204 119.950 -0.009 0.000 2.069 129 F HA -0.265 4.223 4.527 -0.065 0.000 0.298 129 F C 2.586 178.342 175.800 -0.073 0.000 1.113 129 F CA 1.843 59.797 58.000 -0.076 0.000 1.214 129 F CB -0.224 38.725 39.000 -0.086 0.000 0.978 129 F HN -0.010 nan 8.300 nan 0.000 0.474 130 R N 0.292 120.687 120.500 -0.174 0.000 2.103 130 R HA -0.192 4.108 4.340 -0.067 0.000 0.242 130 R C 2.357 178.513 176.300 -0.241 0.000 1.142 130 R CA 1.364 57.312 56.100 -0.252 0.000 0.960 130 R CB -0.877 29.411 30.300 -0.020 0.000 0.858 130 R HN 0.435 nan 8.270 nan 0.000 0.439 131 A N -0.102 122.632 122.820 -0.143 0.000 2.121 131 A HA -0.010 4.270 4.320 -0.067 0.000 0.218 131 A C 1.964 179.460 177.584 -0.147 0.000 1.154 131 A CA 1.562 53.537 52.037 -0.103 0.000 0.679 131 A CB -0.187 18.784 19.000 -0.049 0.000 0.795 131 A HN 0.482 nan 8.150 nan 0.000 0.458 132 G N -0.553 108.103 108.800 -0.241 0.000 2.944 132 G HA2 0.092 4.012 3.960 -0.067 0.000 0.223 132 G HA3 0.092 4.012 3.960 -0.067 0.000 0.223 132 G C 1.380 176.072 174.900 -0.347 0.000 1.071 132 G CA 0.420 45.380 45.100 -0.232 0.000 0.806 132 G HN 0.620 nan 8.290 nan 0.000 0.538 133 R N 0.492 120.638 120.500 -0.590 0.000 2.237 133 R HA 0.097 4.397 4.340 -0.067 0.000 0.219 133 R C 1.393 177.280 176.300 -0.690 0.000 1.080 133 R CA 0.960 56.593 56.100 -0.778 0.000 0.995 133 R CB -0.376 29.199 30.300 -1.209 0.000 0.875 133 R HN 0.087 nan 8.270 nan 0.000 0.462 134 N N 0.891 119.389 118.700 -0.337 0.000 2.457 134 N HA -0.047 4.653 4.740 -0.067 0.000 0.180 134 N C 1.625 177.078 175.510 -0.096 0.000 1.050 134 N CA 1.028 54.018 53.050 -0.099 0.000 0.906 134 N CB 0.108 38.620 38.487 0.041 0.000 0.968 134 N HN 0.483 nan 8.380 nan 0.000 0.445 135 G N 2.573 111.280 108.800 -0.155 0.000 2.552 135 G HA2 -0.195 3.725 3.960 -0.067 0.000 0.216 135 G HA3 -0.195 3.725 3.960 -0.067 0.000 0.216 135 G C -0.776 174.051 174.900 -0.122 0.000 1.240 135 G CA 0.601 45.634 45.100 -0.110 0.000 0.796 135 G HN 0.278 nan 8.290 nan 0.000 0.568 136 P HA -0.114 nan 4.420 nan 0.000 0.216 136 P C 1.247 178.455 177.300 -0.154 0.000 1.153 136 P CA 1.453 64.440 63.100 -0.190 0.000 0.858 136 P CB -0.253 31.294 31.700 -0.254 0.000 0.789 137 H N -1.745 117.227 119.070 -0.164 0.000 2.422 137 H HA -0.074 4.442 4.556 -0.066 0.000 0.298 137 H C 2.206 177.497 175.328 -0.063 0.000 1.098 137 H CA 0.974 56.918 56.048 -0.172 0.000 1.315 137 H CB -0.647 28.957 29.762 -0.262 0.000 1.382 137 H HN 0.176 nan 8.280 nan 0.000 0.523 138 G N 0.885 109.754 108.800 0.115 0.000 2.434 138 G HA2 -0.213 3.707 3.960 -0.067 0.000 0.214 138 G HA3 -0.213 3.707 3.960 -0.067 0.000 0.214 138 G C 1.638 176.624 174.900 0.144 0.000 1.202 138 G CA 0.935 46.141 45.100 0.177 0.000 0.788 138 G HN 0.289 nan 8.290 nan 0.000 0.539 139 I N 0.683 121.306 120.570 0.087 0.000 2.194 139 I HA -0.258 3.872 4.170 -0.067 0.000 0.246 139 I C 2.970 179.154 176.117 0.112 0.000 1.093 139 I CA 1.089 62.457 61.300 0.112 0.000 1.355 139 I CB -0.247 37.781 38.000 0.046 0.000 1.046 139 I HN 0.144 nan 8.210 nan 0.000 0.413 140 M N 0.118 119.735 119.600 0.028 0.000 2.067 140 M HA -0.217 4.223 4.480 -0.067 0.000 0.260 140 M C 2.016 178.227 176.300 -0.150 0.000 1.069 140 M CA 1.955 57.237 55.300 -0.030 0.000 1.117 140 M CB -1.543 31.056 32.600 -0.002 0.000 1.334 140 M HN 0.363 nan 8.290 nan 0.000 0.407 141 N N -0.647 117.873 118.700 -0.299 0.000 2.244 141 N HA -0.145 4.555 4.740 -0.067 0.000 0.183 141 N C 1.714 176.969 175.510 -0.425 0.000 1.016 141 N CA 0.821 53.484 53.050 -0.646 0.000 0.866 141 N CB -0.106 37.566 38.487 -1.357 0.000 0.980 141 N HN 0.180 nan 8.380 nan 0.000 0.430 142 F N 2.323 122.091 119.950 -0.303 0.000 2.039 142 F HA -0.190 4.297 4.527 -0.067 0.000 0.294 142 F C 2.762 178.592 175.800 0.050 0.000 1.130 142 F CA 1.434 59.465 58.000 0.052 0.000 1.189 142 F CB -0.433 38.684 39.000 0.195 0.000 0.983 142 F HN -0.063 nan 8.300 nan 0.000 0.471 143 Q N 0.069 119.895 119.800 0.042 0.000 2.181 143 Q HA -0.185 4.115 4.340 -0.067 0.000 0.205 143 Q C 2.157 178.054 176.000 -0.172 0.000 0.980 143 Q CA 1.999 57.744 55.803 -0.096 0.000 0.862 143 Q CB -0.179 28.607 28.738 0.079 0.000 0.905 143 Q HN 0.508 nan 8.270 nan 0.000 0.429 144 S N 0.490 116.119 115.700 -0.118 0.000 2.368 144 S HA -0.124 4.306 4.470 -0.067 0.000 0.224 144 S C 1.747 176.335 174.600 -0.020 0.000 1.029 144 S CA 1.374 59.532 58.200 -0.070 0.000 0.988 144 S CB -0.113 63.052 63.200 -0.058 0.000 0.838 144 S HN 0.346 nan 8.310 nan 0.000 0.462 145 K N 0.849 121.251 120.400 0.003 0.000 2.005 145 K HA -0.010 4.270 4.320 -0.067 0.000 0.206 145 K C 1.811 178.319 176.600 -0.154 0.000 1.044 145 K CA 1.045 57.284 56.287 -0.080 0.000 0.942 145 K CB 0.032 32.521 32.500 -0.019 0.000 0.727 145 K HN 0.052 nan 8.250 nan 0.000 0.439 146 E N 0.325 120.355 120.200 -0.283 0.000 2.170 146 E HA -0.074 4.236 4.350 -0.067 0.000 0.191 146 E C 1.908 178.334 176.600 -0.290 0.000 0.981 146 E CA 0.978 57.186 56.400 -0.320 0.000 0.830 146 E CB 0.323 29.641 29.700 -0.636 0.000 0.775 146 E HN 0.432 nan 8.360 nan 0.000 0.470 147 Q N -0.458 119.150 119.800 -0.321 0.000 2.390 147 Q HA 0.224 4.524 4.340 -0.067 0.000 0.216 147 Q C 1.920 177.833 176.000 -0.145 0.000 0.916 147 Q CA 0.219 55.904 55.803 -0.195 0.000 0.911 147 Q CB 0.618 29.261 28.738 -0.158 0.000 1.035 147 Q HN 0.160 nan 8.270 nan 0.000 0.541 148 L N 0.748 121.878 121.223 -0.155 0.000 2.607 148 L HA 0.148 4.448 4.340 -0.067 0.000 0.228 148 L C -0.334 176.462 176.870 -0.124 0.000 1.123 148 L CA -0.143 54.611 54.840 -0.142 0.000 0.890 148 L CB 0.189 42.149 42.059 -0.165 0.000 1.103 148 L HN 0.199 nan 8.230 nan 0.000 0.468 149 N N 0.910 119.539 118.700 -0.118 0.000 2.735 149 N HA -0.162 4.538 4.740 -0.067 0.000 0.248 149 N C -0.402 175.045 175.510 -0.105 0.000 1.083 149 N CA 0.770 53.758 53.050 -0.103 0.000 0.703 149 N CB -1.684 36.754 38.487 -0.083 0.000 1.005 149 N HN 0.316 nan 8.380 nan 0.000 0.550 150 L N 0.313 121.466 121.223 -0.117 0.000 2.375 150 L HA 0.372 4.672 4.340 -0.067 0.000 0.268 150 L C 0.916 177.663 176.870 -0.205 0.000 1.058 150 L CA -0.572 54.202 54.840 -0.111 0.000 0.803 150 L CB 0.982 43.012 42.059 -0.049 0.000 1.212 150 L HN -0.013 nan 8.230 nan 0.000 0.451 151 E N 1.063 121.156 120.200 -0.179 0.000 2.191 151 E HA 0.482 4.792 4.350 -0.067 0.000 0.278 151 E C -1.691 174.779 176.600 -0.218 0.000 0.972 151 E CA -0.472 55.763 56.400 -0.276 0.000 0.804 151 E CB 1.724 31.327 29.700 -0.161 0.000 1.110 151 E HN 0.391 nan 8.360 nan 0.000 0.394 152 Y N -0.555 119.578 120.300 -0.278 0.000 2.609 152 Y HA 0.622 5.133 4.550 -0.066 0.000 0.336 152 Y C -1.197 174.510 175.900 -0.322 0.000 1.129 152 Y CA -1.365 56.559 58.100 -0.293 0.000 1.040 152 Y CB 0.945 39.258 38.460 -0.245 0.000 1.310 152 Y HN 0.307 nan 8.280 nan 0.000 0.460 153 I N 3.920 124.466 120.570 -0.040 0.000 2.439 153 I HA 0.444 4.574 4.170 -0.067 0.000 0.283 153 I C -0.986 175.132 176.117 0.001 0.000 1.023 153 I CA -0.480 60.791 61.300 -0.048 0.000 1.100 153 I CB 1.329 39.256 38.000 -0.121 0.000 1.238 153 I HN 0.519 nan 8.210 nan 0.000 0.445 154 L N 5.138 126.389 121.223 0.046 0.000 2.303 154 L HA 0.549 4.849 4.340 -0.067 0.000 0.266 154 L C 0.549 177.440 176.870 0.034 0.000 1.011 154 L CA -0.940 53.888 54.840 -0.020 0.000 0.818 154 L CB 1.135 43.141 42.059 -0.088 0.000 1.326 154 L HN 0.615 nan 8.230 nan 0.000 0.435 155 N N 0.007 118.701 118.700 -0.010 0.000 2.754 155 N HA -0.195 4.505 4.740 -0.067 0.000 0.248 155 N C -1.068 174.456 175.510 0.023 0.000 1.093 155 N CA 0.655 53.718 53.050 0.023 0.000 0.699 155 N CB -0.748 37.800 38.487 0.100 0.000 1.016 155 N HN 0.750 nan 8.380 nan 0.000 0.552 156 C N 0.266 119.559 119.300 -0.012 0.000 2.832 156 C HA 0.601 5.021 4.460 -0.067 0.000 0.383 156 C C -2.681 172.290 174.990 -0.032 0.000 1.046 156 C CA -1.307 57.714 59.018 0.005 0.000 1.242 156 C CB 1.098 28.874 27.740 0.060 0.000 1.693 156 C HN 0.282 nan 8.230 nan 0.000 0.497 157 P HA 0.369 nan 4.420 nan 0.000 0.275 157 P C -0.581 176.709 177.300 -0.016 0.000 1.227 157 P CA 0.254 63.321 63.100 -0.055 0.000 0.781 157 P CB 0.733 32.399 31.700 -0.057 0.000 0.906 158 A N 3.691 126.499 122.820 -0.019 0.000 2.331 158 A HA 0.367 4.647 4.320 -0.067 0.000 0.283 158 A C -0.037 177.555 177.584 0.015 0.000 1.142 158 A CA -0.489 51.554 52.037 0.009 0.000 0.812 158 A CB 0.145 19.144 19.000 -0.001 0.000 1.074 158 A HN 0.445 nan 8.150 nan 0.000 0.497 159 K N 2.719 123.142 120.400 0.038 0.000 2.334 159 K HA 0.408 4.688 4.320 -0.067 0.000 0.265 159 K C -1.198 175.427 176.600 0.042 0.000 1.039 159 K CA -0.549 55.758 56.287 0.034 0.000 0.920 159 K CB 1.597 34.121 32.500 0.039 0.000 1.160 159 K HN 0.340 nan 8.250 nan 0.000 0.451 160 V N 5.318 125.248 119.914 0.028 0.000 2.427 160 V HA 0.067 4.147 4.120 -0.067 0.000 0.268 160 V C 1.440 177.552 176.094 0.030 0.000 1.046 160 V CA 0.054 62.371 62.300 0.029 0.000 0.970 160 V CB 0.356 32.187 31.823 0.013 0.000 1.001 160 V HN 0.727 nan 8.190 nan 0.000 0.476 161 I N 3.415 124.009 120.570 0.041 0.000 2.385 161 I HA 0.077 4.207 4.170 -0.067 0.000 0.244 161 I C 0.717 176.855 176.117 0.035 0.000 1.089 161 I CA 0.959 62.282 61.300 0.038 0.000 1.410 161 I CB 0.228 38.256 38.000 0.046 0.000 1.117 161 I HN 0.864 nan 8.210 nan 0.000 0.429 162 D N -2.107 118.319 120.400 0.043 0.000 2.752 162 D HA 0.040 4.640 4.640 -0.067 0.000 0.313 162 D C -0.016 176.296 176.300 0.020 0.000 1.225 162 D CA -0.726 53.298 54.000 0.040 0.000 0.976 162 D CB -0.113 40.726 40.800 0.064 0.000 1.443 162 D HN 0.134 nan 8.370 nan 0.000 0.515 163 N N -1.523 117.176 118.700 -0.002 0.000 2.626 163 N HA -0.133 4.567 4.740 -0.067 0.000 0.193 163 N C 0.015 175.322 175.510 -0.337 0.000 1.213 163 N CA 0.538 53.512 53.050 -0.127 0.000 0.914 163 N CB -0.225 38.181 38.487 -0.135 0.000 0.994 163 N HN 0.375 nan 8.380 nan 0.000 0.447 164 H N -1.743 117.348 119.070 0.036 0.000 3.540 164 H HA 0.242 4.759 4.556 -0.066 0.000 0.259 164 H C -0.828 174.541 175.328 0.068 0.000 1.197 164 H CA -0.169 55.909 56.048 0.050 0.000 1.136 164 H CB 1.321 31.110 29.762 0.045 0.000 1.605 164 H HN 0.108 nan 8.280 nan 0.000 0.657 165 T N 1.095 115.730 114.554 0.135 0.000 2.991 165 T HA 0.530 4.840 4.350 -0.067 0.000 0.303 165 T C -0.940 173.825 174.700 0.109 0.000 1.015 165 T CA -0.663 61.515 62.100 0.130 0.000 1.007 165 T CB 2.313 71.246 68.868 0.108 0.000 1.034 165 T HN -0.142 nan 8.240 nan 0.000 0.446 166 V N 2.568 122.571 119.914 0.149 0.000 2.638 166 V HA 0.446 4.526 4.120 -0.067 0.000 0.306 166 V C -0.271 175.942 176.094 0.198 0.000 1.052 166 V CA -1.019 61.367 62.300 0.143 0.000 0.885 166 V CB 2.126 34.022 31.823 0.122 0.000 0.999 166 V HN 0.854 nan 8.190 nan 0.000 0.424 167 E N 2.583 122.871 120.200 0.145 0.000 2.200 167 E HA 0.727 5.037 4.350 -0.067 0.000 0.283 167 E C -0.303 176.414 176.600 0.195 0.000 1.015 167 E CA -0.258 56.236 56.400 0.156 0.000 0.819 167 E CB 1.758 31.511 29.700 0.087 0.000 1.081 167 E HN 0.905 nan 8.360 nan 0.000 0.397 168 A N 2.074 125.075 122.820 0.301 0.000 2.517 168 A HA 0.619 4.899 4.320 -0.067 0.000 0.297 168 A C -0.248 177.551 177.584 0.359 0.000 1.050 168 A CA -0.063 52.148 52.037 0.290 0.000 0.694 168 A CB 1.423 20.572 19.000 0.248 0.000 1.277 168 A HN 0.865 nan 8.150 nan 0.000 0.400 169 A N 0.708 123.677 122.820 0.247 0.000 2.791 169 A HA 0.290 4.570 4.320 -0.067 0.000 0.292 169 A C 2.106 179.773 177.584 0.140 0.000 1.487 169 A CA 2.065 54.236 52.037 0.224 0.000 0.760 169 A CB -1.755 17.470 19.000 0.375 0.000 1.031 169 A HN 3.191 nan 8.150 nan 0.000 0.503 170 G N -1.847 107.012 108.800 0.098 0.000 2.257 170 G HA2 -0.352 3.568 3.960 -0.067 0.000 0.267 170 G HA3 -0.352 3.568 3.960 -0.067 0.000 0.267 170 G C 0.347 175.258 174.900 0.018 0.000 0.984 170 G CA 1.467 46.594 45.100 0.044 0.000 0.626 170 G HN 1.130 nan 8.290 nan 0.000 0.540 171 K N -0.497 119.925 120.400 0.037 0.000 2.177 171 K HA 0.702 4.982 4.320 -0.067 0.000 0.238 171 K C -0.369 176.141 176.600 -0.151 0.000 1.015 171 K CA -0.743 55.473 56.287 -0.118 0.000 0.922 171 K CB 2.267 34.610 32.500 -0.263 0.000 1.127 171 K HN 0.021 nan 8.250 nan 0.000 0.469 172 V N 2.299 122.025 119.914 -0.313 0.000 2.495 172 V HA 0.405 4.485 4.120 -0.067 0.000 0.298 172 V C -1.067 174.790 176.094 -0.395 0.000 1.031 172 V CA -0.655 61.531 62.300 -0.189 0.000 0.871 172 V CB 0.818 32.587 31.823 -0.090 0.000 0.988 172 V HN 0.505 nan 8.190 nan 0.000 0.432 173 F N 3.516 123.531 119.950 0.109 0.000 2.538 173 F HA 0.661 5.148 4.527 -0.066 0.000 0.325 173 F C 0.399 176.287 175.800 0.146 0.000 1.066 173 F CA -0.806 57.286 58.000 0.153 0.000 0.946 173 F CB 1.836 40.944 39.000 0.181 0.000 1.199 173 F HN 0.160 nan 8.300 nan 0.000 0.473 174 K N 1.608 122.238 120.400 0.384 0.000 2.318 174 K HA 0.900 5.180 4.320 -0.067 0.000 0.249 174 K C -1.226 175.561 176.600 0.312 0.000 0.942 174 K CA -0.886 55.559 56.287 0.264 0.000 0.808 174 K CB 2.378 34.974 32.500 0.160 0.000 1.189 174 K HN 0.748 nan 8.250 nan 0.000 0.428 175 A N 1.632 124.612 122.820 0.266 0.000 2.604 175 A HA 0.345 4.625 4.320 -0.067 0.000 0.295 175 A C 0.058 177.819 177.584 0.296 0.000 1.067 175 A CA -0.665 51.526 52.037 0.257 0.000 0.683 175 A CB 1.200 20.315 19.000 0.191 0.000 1.281 175 A HN 0.662 nan 8.150 nan 0.000 0.407 176 K N 0.411 120.954 120.400 0.239 0.000 2.217 176 K HA 0.025 4.305 4.320 -0.067 0.000 0.202 176 K C 0.145 176.862 176.600 0.195 0.000 1.051 176 K CA 1.106 57.560 56.287 0.279 0.000 0.952 176 K CB 0.005 32.605 32.500 0.166 0.000 0.736 176 K HN 0.649 nan 8.250 nan 0.000 0.453 177 N N 0.137 118.875 118.700 0.063 0.000 2.494 177 N HA 0.325 5.025 4.740 -0.067 0.000 0.270 177 N C -1.312 174.150 175.510 -0.080 0.000 1.285 177 N CA -0.598 52.441 53.050 -0.019 0.000 0.812 177 N CB 2.164 40.698 38.487 0.077 0.000 1.557 177 N HN -0.140 nan 8.380 nan 0.000 0.487 178 L N 1.307 122.478 121.223 -0.086 0.000 2.334 178 L HA 0.639 4.939 4.340 -0.067 0.000 0.273 178 L C -0.351 176.451 176.870 -0.113 0.000 1.013 178 L CA -0.809 53.960 54.840 -0.120 0.000 0.816 178 L CB 1.803 43.810 42.059 -0.087 0.000 1.278 178 L HN 0.364 nan 8.230 nan 0.000 0.431 179 I N 3.737 124.143 120.570 -0.274 0.000 2.382 179 I HA 0.305 4.435 4.170 -0.067 0.000 0.285 179 I C -0.505 175.568 176.117 -0.073 0.000 1.007 179 I CA -0.435 60.726 61.300 -0.231 0.000 1.142 179 I CB 1.552 39.176 38.000 -0.626 0.000 1.289 179 I HN 0.362 nan 8.210 nan 0.000 0.453 180 L N 6.413 127.641 121.223 0.009 0.000 2.315 180 L HA 0.484 4.784 4.340 -0.067 0.000 0.283 180 L C 0.698 177.606 176.870 0.064 0.000 1.089 180 L CA -0.048 54.810 54.840 0.030 0.000 0.833 180 L CB 0.950 43.022 42.059 0.023 0.000 1.170 180 L HN 0.759 nan 8.230 nan 0.000 0.442 181 A N 3.088 125.955 122.820 0.078 0.000 2.843 181 A HA 0.320 4.601 4.320 -0.067 0.000 0.248 181 A C 0.602 178.230 177.584 0.073 0.000 0.904 181 A CA -0.233 51.863 52.037 0.098 0.000 1.091 181 A CB 0.233 19.335 19.000 0.169 0.000 1.208 181 A HN 0.559 nan 8.150 nan 0.000 0.476 182 V N -2.898 117.046 119.914 0.050 0.000 3.646 182 V HA 0.517 4.597 4.120 -0.067 0.000 0.277 182 V C 1.221 177.343 176.094 0.047 0.000 1.274 182 V CA 0.562 62.884 62.300 0.036 0.000 1.164 182 V CB -1.391 30.439 31.823 0.012 0.000 0.926 182 V HN 1.769 nan 8.190 nan 0.000 0.442 183 G N 0.450 109.283 108.800 0.056 0.000 2.547 183 G HA2 0.174 4.094 3.960 -0.067 0.000 0.271 183 G HA3 0.174 4.094 3.960 -0.067 0.000 0.271 183 G C 0.058 174.990 174.900 0.053 0.000 1.209 183 G CA 0.239 45.377 45.100 0.063 0.000 0.959 183 G HN 2.062 nan 8.290 nan 0.000 0.563 184 A N -1.254 121.608 122.820 0.070 0.000 2.572 184 A HA 0.959 5.239 4.320 -0.067 0.000 0.295 184 A C 0.194 177.835 177.584 0.094 0.000 1.072 184 A CA 0.738 52.812 52.037 0.063 0.000 0.691 184 A CB 1.469 20.498 19.000 0.049 0.000 1.291 184 A HN 2.432 nan 8.150 nan 0.000 0.404 185 G N 0.341 109.186 108.800 0.075 0.000 2.441 185 G HA2 0.669 4.589 3.960 -0.067 0.000 0.334 185 G HA3 0.669 4.589 3.960 -0.067 0.000 0.334 185 G C -3.098 171.852 174.900 0.084 0.000 1.161 185 G CA -1.875 43.276 45.100 0.086 0.000 0.935 185 G HN 0.434 nan 8.290 nan 0.000 0.488 186 P HA 0.157 nan 4.420 nan 0.000 0.265 186 P C 0.785 178.089 177.300 0.007 0.000 1.193 186 P CA 0.161 63.297 63.100 0.061 0.000 0.765 186 P CB 0.775 32.469 31.700 -0.011 0.000 0.823 187 G N 2.083 110.882 108.800 -0.000 0.000 2.614 187 G HA2 0.358 4.278 3.960 -0.067 0.000 0.239 187 G HA3 0.358 4.278 3.960 -0.067 0.000 0.239 187 G C -0.185 174.686 174.900 -0.049 0.000 1.240 187 G CA 0.242 45.329 45.100 -0.022 0.000 0.842 187 G HN 0.500 nan 8.290 nan 0.000 0.584 188 T N -0.609 113.917 114.554 -0.047 0.000 2.716 188 T HA 0.639 4.949 4.350 -0.067 0.000 0.286 188 T C -0.723 173.947 174.700 -0.050 0.000 1.052 188 T CA -0.668 61.396 62.100 -0.060 0.000 1.024 188 T CB 0.911 69.743 68.868 -0.060 0.000 1.349 188 T HN 0.346 nan 8.240 nan 0.000 0.525 189 L N 1.743 122.935 121.223 -0.053 0.000 2.333 189 L HA 0.524 4.824 4.340 -0.067 0.000 0.269 189 L C -0.314 176.534 176.870 -0.038 0.000 1.010 189 L CA -0.934 53.881 54.840 -0.042 0.000 0.818 189 L CB 1.839 43.871 42.059 -0.045 0.000 1.306 189 L HN 0.753 nan 8.230 nan 0.000 0.430 190 D N 1.312 121.694 120.400 -0.030 0.000 3.058 190 D HA 0.196 4.796 4.640 -0.067 0.000 0.272 190 D C -0.298 175.986 176.300 -0.026 0.000 1.350 190 D CA -0.188 53.795 54.000 -0.027 0.000 0.863 190 D CB 0.122 40.909 40.800 -0.022 0.000 1.064 190 D HN 0.156 nan 8.370 nan 0.000 0.488 191 V N -3.289 116.607 119.914 -0.030 0.000 2.732 191 V HA 0.694 4.774 4.120 -0.067 0.000 0.310 191 V C -2.601 173.475 176.094 -0.029 0.000 1.053 191 V CA -2.357 59.927 62.300 -0.027 0.000 0.957 191 V CB 1.507 33.315 31.823 -0.027 0.000 1.018 191 V HN -0.093 nan 8.190 nan 0.000 0.452 192 P HA 0.315 nan 4.420 nan 0.000 0.267 192 P C 0.853 178.135 177.300 -0.031 0.000 1.205 192 P CA 1.424 64.508 63.100 -0.027 0.000 0.765 192 P CB 0.948 32.636 31.700 -0.021 0.000 0.828 193 G N 1.745 110.523 108.800 -0.037 0.000 2.194 193 G HA2 -0.309 3.611 3.960 -0.067 0.000 0.236 193 G HA3 -0.309 3.611 3.960 -0.067 0.000 0.236 193 G C 0.842 175.707 174.900 -0.059 0.000 0.987 193 G CA 0.082 45.155 45.100 -0.044 0.000 0.635 193 G HN 0.490 nan 8.290 nan 0.000 0.520 194 V N 0.926 120.804 119.914 -0.059 0.000 2.568 194 V HA -0.095 3.985 4.120 -0.067 0.000 0.253 194 V C 1.971 178.010 176.094 -0.092 0.000 1.072 194 V CA 2.947 65.201 62.300 -0.076 0.000 1.084 194 V CB -0.392 31.391 31.823 -0.067 0.000 0.676 194 V HN 0.617 nan 8.190 nan 0.000 0.469 195 N N 0.222 118.875 118.700 -0.078 0.000 2.322 195 N HA 0.322 5.022 4.740 -0.067 0.000 0.194 195 N C 0.347 175.802 175.510 -0.090 0.000 1.126 195 N CA 0.349 53.349 53.050 -0.082 0.000 0.845 195 N CB 0.169 38.620 38.487 -0.060 0.000 0.976 195 N HN 0.525 nan 8.380 nan 0.000 0.475 196 A N 1.114 123.878 122.820 -0.093 0.000 2.425 196 A HA 0.143 4.423 4.320 -0.067 0.000 0.242 196 A C 0.311 177.817 177.584 -0.130 0.000 1.077 196 A CA -0.172 51.810 52.037 -0.092 0.000 0.781 196 A CB 0.377 19.332 19.000 -0.075 0.000 1.020 196 A HN 0.183 nan 8.150 nan 0.000 0.494 197 K N 0.095 120.425 120.400 -0.116 0.000 2.401 197 K HA 0.385 4.665 4.320 -0.067 0.000 0.278 197 K C 1.042 177.562 176.600 -0.134 0.000 1.018 197 K CA 1.098 57.301 56.287 -0.140 0.000 0.981 197 K CB 0.415 32.852 32.500 -0.106 0.000 0.933 197 K HN 1.354 nan 8.250 nan 0.000 0.477 198 G N 0.944 109.647 108.800 -0.161 0.000 2.179 198 G HA2 -0.210 3.710 3.960 -0.067 0.000 0.220 198 G HA3 -0.210 3.710 3.960 -0.067 0.000 0.220 198 G C -0.189 174.648 174.900 -0.105 0.000 0.990 198 G CA -0.342 44.813 45.100 0.092 0.000 0.646 198 G HN 0.412 nan 8.290 nan 0.000 0.517 199 V N 1.511 121.185 119.914 -0.401 0.000 2.370 199 V HA 0.778 4.858 4.120 -0.067 0.000 0.279 199 V C -0.080 175.661 176.094 -0.589 0.000 1.029 199 V CA -0.433 61.653 62.300 -0.357 0.000 0.870 199 V CB 0.845 32.523 31.823 -0.242 0.000 0.984 199 V HN 0.223 nan 8.190 nan 0.000 0.451 200 F N 2.709 122.533 119.950 -0.210 0.000 2.598 200 F HA 0.706 5.193 4.527 -0.067 0.000 0.327 200 F C 0.119 175.701 175.800 -0.363 0.000 1.057 200 F CA -0.843 57.066 58.000 -0.152 0.000 0.957 200 F CB 1.980 40.991 39.000 0.019 0.000 1.278 200 F HN 0.644 nan 8.300 nan 0.000 0.484 201 D N -2.215 118.109 120.400 -0.127 0.000 2.687 201 D HA 0.155 4.755 4.640 -0.067 0.000 0.264 201 D C 0.901 177.115 176.300 -0.143 0.000 1.091 201 D CA -0.481 53.231 54.000 -0.480 0.000 1.123 201 D CB 0.014 40.619 40.800 -0.326 0.000 1.407 201 D HN 0.633 nan 8.370 nan 0.000 0.591 202 H N -0.843 118.155 119.070 -0.120 0.000 2.422 202 H HA -0.066 4.450 4.556 -0.066 0.000 0.298 202 H C 1.312 176.788 175.328 0.247 0.000 1.098 202 H CA 1.683 57.822 56.048 0.152 0.000 1.315 202 H CB -0.272 29.512 29.762 0.037 0.000 1.382 202 H HN 0.413 nan 8.280 nan 0.000 0.523 203 A N 1.369 123.826 122.820 -0.606 0.000 1.874 203 A HA -0.107 4.173 4.320 -0.067 0.000 0.214 203 A C 2.719 180.356 177.584 0.089 0.000 1.189 203 A CA 1.963 53.850 52.037 -0.250 0.000 0.615 203 A CB -0.975 17.848 19.000 -0.296 0.000 0.830 203 A HN 0.673 nan 8.150 nan 0.000 0.443 204 T N -1.950 112.673 114.554 0.115 0.000 2.985 204 T HA -0.049 4.261 4.350 -0.067 0.000 0.266 204 T C 1.750 176.729 174.700 0.465 0.000 1.076 204 T CA 1.191 63.452 62.100 0.268 0.000 1.135 204 T CB -0.443 68.549 68.868 0.207 0.000 0.890 204 T HN 0.164 nan 8.240 nan 0.000 0.480 205 L N 2.609 124.115 121.223 0.471 0.000 2.081 205 L HA -0.005 4.295 4.340 -0.067 0.000 0.212 205 L C 2.365 179.390 176.870 0.259 0.000 1.080 205 L CA 1.753 56.787 54.840 0.323 0.000 0.754 205 L CB -0.511 41.793 42.059 0.407 0.000 0.893 205 L HN 0.408 nan 8.230 nan 0.000 0.433 206 V N -4.535 115.563 119.914 0.307 0.000 3.633 206 V HA 0.201 4.281 4.120 -0.067 0.000 0.283 206 V C 1.440 177.679 176.094 0.242 0.000 1.305 206 V CA 0.606 63.087 62.300 0.301 0.000 1.153 206 V CB -0.351 31.700 31.823 0.380 0.000 0.950 206 V HN 0.407 nan 8.190 nan 0.000 0.432 207 E N 0.245 120.600 120.200 0.260 0.000 2.414 207 E HA 0.200 4.510 4.350 -0.067 0.000 0.208 207 E C 1.161 177.916 176.600 0.257 0.000 0.820 207 E CA 0.373 56.920 56.400 0.246 0.000 1.143 207 E CB 0.402 30.262 29.700 0.267 0.000 1.150 207 E HN 0.639 nan 8.360 nan 0.000 0.540 208 E N 0.661 121.063 120.200 0.337 0.000 2.660 208 E HA 0.123 4.433 4.350 -0.067 0.000 0.216 208 E C -0.054 176.852 176.600 0.510 0.000 0.986 208 E CA -0.276 56.356 56.400 0.387 0.000 1.037 208 E CB 0.719 30.651 29.700 0.386 0.000 1.041 208 E HN -0.021 nan 8.360 nan 0.000 0.480 209 L N 3.578 125.010 121.223 0.348 0.000 2.312 209 L HA 0.115 4.415 4.340 -0.067 0.000 0.287 209 L C 0.332 177.317 176.870 0.191 0.000 1.091 209 L CA 0.213 55.168 54.840 0.192 0.000 0.846 209 L CB 0.255 42.211 42.059 -0.172 0.000 1.219 209 L HN -0.111 nan 8.230 nan 0.000 0.439 210 D N 3.080 123.687 120.400 0.346 0.000 2.440 210 D HA 0.077 4.677 4.640 -0.067 0.000 0.216 210 D C -0.301 176.193 176.300 0.324 0.000 1.150 210 D CA -0.039 54.128 54.000 0.279 0.000 0.832 210 D CB -0.265 40.690 40.800 0.259 0.000 0.992 210 D HN 0.455 nan 8.370 nan 0.000 0.502 211 Y N -2.004 118.352 120.300 0.094 0.000 2.655 211 Y HA 0.699 5.209 4.550 -0.066 0.000 0.336 211 Y C -0.976 174.922 175.900 -0.003 0.000 1.154 211 Y CA -1.739 56.394 58.100 0.055 0.000 1.055 211 Y CB 0.962 39.471 38.460 0.081 0.000 1.295 211 Y HN -0.264 nan 8.280 nan 0.000 0.465 212 E N 3.073 123.221 120.200 -0.086 0.000 2.167 212 E HA 0.464 4.774 4.350 -0.067 0.000 0.284 212 E C -2.674 173.768 176.600 -0.263 0.000 1.016 212 E CA -2.538 53.714 56.400 -0.248 0.000 0.817 212 E CB 0.871 30.508 29.700 -0.105 0.000 1.080 212 E HN 0.413 nan 8.360 nan 0.000 0.397 213 P HA 0.086 nan 4.420 nan 0.000 0.267 213 P C 0.078 177.297 177.300 -0.135 0.000 1.201 213 P CA 0.096 62.980 63.100 -0.360 0.000 0.775 213 P CB 0.790 31.977 31.700 -0.855 0.000 0.854 214 G N 0.425 109.234 108.800 0.016 0.000 2.485 214 G HA2 0.178 4.098 3.960 -0.067 0.000 0.260 214 G HA3 0.178 4.098 3.960 -0.067 0.000 0.260 214 G C 1.097 175.980 174.900 -0.028 0.000 1.459 214 G CA 0.219 45.328 45.100 0.015 0.000 1.060 214 G HN 0.500 nan 8.290 nan 0.000 0.546 215 S N -2.093 113.603 115.700 -0.007 0.000 2.496 215 S HA 0.131 4.561 4.470 -0.067 0.000 0.224 215 S C 0.819 175.415 174.600 -0.006 0.000 0.996 215 S CA 0.718 58.907 58.200 -0.019 0.000 0.927 215 S CB 0.046 63.240 63.200 -0.010 0.000 0.774 215 S HN 0.392 nan 8.310 nan 0.000 0.524 216 T N 1.991 116.557 114.554 0.021 0.000 2.829 216 T HA 0.666 4.976 4.350 -0.067 0.000 0.280 216 T C -0.980 173.765 174.700 0.075 0.000 0.999 216 T CA -0.520 61.605 62.100 0.041 0.000 0.983 216 T CB 1.919 70.814 68.868 0.045 0.000 0.968 216 T HN 0.045 nan 8.240 nan 0.000 0.446 217 V N 3.420 123.388 119.914 0.090 0.000 2.540 217 V HA 0.502 4.582 4.120 -0.067 0.000 0.302 217 V C -0.322 175.857 176.094 0.142 0.000 1.035 217 V CA -0.758 61.636 62.300 0.155 0.000 0.873 217 V CB 2.087 33.986 31.823 0.126 0.000 0.992 217 V HN 0.703 nan 8.190 nan 0.000 0.428 218 V N 5.485 125.476 119.914 0.128 0.000 2.398 218 V HA 0.509 4.589 4.120 -0.067 0.000 0.286 218 V C -0.175 176.005 176.094 0.143 0.000 1.026 218 V CA -0.463 61.902 62.300 0.109 0.000 0.868 218 V CB 1.858 33.721 31.823 0.066 0.000 0.982 218 V HN 0.605 nan 8.190 nan 0.000 0.443 219 V N 5.518 125.542 119.914 0.183 0.000 2.513 219 V HA 0.536 4.616 4.120 -0.067 0.000 0.299 219 V C -0.301 175.888 176.094 0.158 0.000 1.035 219 V CA -0.599 61.855 62.300 0.258 0.000 0.889 219 V CB 2.154 34.178 31.823 0.334 0.000 0.988 219 V HN 0.606 nan 8.190 nan 0.000 0.440 220 V N 3.242 123.232 119.914 0.127 0.000 2.448 220 V HA 0.998 5.078 4.120 -0.067 0.000 0.295 220 V C 0.432 176.562 176.094 0.060 0.000 1.025 220 V CA 0.280 62.616 62.300 0.060 0.000 0.859 220 V CB 0.840 32.667 31.823 0.007 0.000 0.988 220 V HN 1.347 nan 8.190 nan 0.000 0.431 221 G N 3.138 111.971 108.800 0.054 0.000 2.406 221 G HA2 0.432 4.352 3.960 -0.067 0.000 0.680 221 G HA3 0.432 4.352 3.960 -0.067 0.000 0.680 221 G C -0.027 174.909 174.900 0.061 0.000 1.338 221 G CA -0.172 44.959 45.100 0.050 0.000 0.941 221 G HN 1.307 nan 8.290 nan 0.000 0.633 222 G N -0.777 108.051 108.800 0.046 0.000 4.530 222 G HA2 0.617 4.537 3.960 -0.067 0.000 0.284 222 G HA3 0.617 4.537 3.960 -0.067 0.000 0.284 222 G C 0.315 175.234 174.900 0.033 0.000 1.008 222 G CA 1.627 46.752 45.100 0.041 0.000 0.770 222 G HN 1.255 nan 8.290 nan 0.000 0.424 223 S N -0.676 115.046 115.700 0.038 0.000 2.841 223 S HA 0.427 4.857 4.470 -0.067 0.000 0.274 223 S C 1.600 176.221 174.600 0.035 0.000 1.044 223 S CA -0.396 57.823 58.200 0.031 0.000 0.952 223 S CB 0.918 64.133 63.200 0.026 0.000 1.331 223 S HN 0.090 nan 8.310 nan 0.000 0.610 224 K N 0.247 120.658 120.400 0.019 0.000 2.001 224 K HA -0.109 4.171 4.320 -0.067 0.000 0.214 224 K C 2.078 178.678 176.600 -0.001 0.000 1.050 224 K CA 2.189 58.468 56.287 -0.012 0.000 0.934 224 K CB -0.967 31.492 32.500 -0.069 0.000 0.718 224 K HN 0.522 nan 8.250 nan 0.000 0.443 225 T N 1.222 115.793 114.554 0.028 0.000 2.708 225 T HA -0.137 4.173 4.350 -0.067 0.000 0.266 225 T C 2.062 176.897 174.700 0.226 0.000 1.037 225 T CA 1.402 63.572 62.100 0.115 0.000 1.146 225 T CB -0.307 68.605 68.868 0.074 0.000 0.865 225 T HN 0.369 nan 8.240 nan 0.000 0.435 226 A N 0.905 123.835 122.820 0.183 0.000 1.883 226 A HA -0.063 4.217 4.320 -0.067 0.000 0.217 226 A C 2.586 180.261 177.584 0.151 0.000 1.186 226 A CA 1.499 53.668 52.037 0.220 0.000 0.624 226 A CB -0.989 18.105 19.000 0.157 0.000 0.822 226 A HN 0.362 nan 8.150 nan 0.000 0.444 227 V N -0.261 119.707 119.914 0.090 0.000 2.453 227 V HA -0.203 3.877 4.120 -0.067 0.000 0.247 227 V C 2.371 178.463 176.094 -0.004 0.000 1.048 227 V CA 2.104 64.430 62.300 0.044 0.000 1.049 227 V CB -0.779 31.068 31.823 0.040 0.000 0.672 227 V HN 0.631 nan 8.190 nan 0.000 0.457 228 E N -0.643 119.561 120.200 0.006 0.000 2.038 228 E HA -0.233 4.077 4.350 -0.067 0.000 0.195 228 E C 2.131 178.624 176.600 -0.178 0.000 1.000 228 E CA 2.026 58.385 56.400 -0.068 0.000 0.803 228 E CB -0.287 29.312 29.700 -0.167 0.000 0.750 228 E HN 0.705 nan 8.360 nan 0.000 0.448 229 Y N 0.039 120.143 120.300 -0.327 0.000 2.263 229 Y HA -0.090 4.420 4.550 -0.068 0.000 0.292 229 Y C 2.532 177.893 175.900 -0.898 0.000 1.130 229 Y CA 0.799 58.454 58.100 -0.742 0.000 1.179 229 Y CB -0.414 37.399 38.460 -1.077 0.000 0.998 229 Y HN 0.124 nan 8.280 nan 0.000 0.532 230 G N -0.940 107.729 108.800 -0.218 0.000 2.422 230 G HA2 -0.264 3.656 3.960 -0.067 0.000 0.218 230 G HA3 -0.264 3.656 3.960 -0.067 0.000 0.218 230 G C 1.614 176.452 174.900 -0.103 0.000 1.146 230 G CA 1.311 46.395 45.100 -0.025 0.000 0.769 230 G HN 0.446 nan 8.290 nan 0.000 0.547 231 C N -0.198 118.979 119.300 -0.204 0.000 2.440 231 C HA 0.061 4.481 4.460 -0.067 0.000 0.278 231 C C 2.412 177.226 174.990 -0.294 0.000 1.295 231 C CA 0.575 59.360 59.018 -0.388 0.000 1.738 231 C CB -1.171 26.123 27.740 -0.743 0.000 1.987 231 C HN 0.490 nan 8.230 nan 0.000 0.492 232 F N 1.554 121.251 119.950 -0.422 0.000 2.102 232 F HA -0.114 4.372 4.527 -0.068 0.000 0.298 232 F C 1.885 177.541 175.800 -0.240 0.000 1.105 232 F CA 1.640 59.419 58.000 -0.369 0.000 1.239 232 F CB -0.727 37.946 39.000 -0.545 0.000 0.991 232 F HN 0.157 nan 8.300 nan 0.000 0.474 233 F N 0.967 120.685 119.950 -0.387 0.000 2.095 233 F HA -0.188 4.299 4.527 -0.066 0.000 0.298 233 F C 2.470 178.081 175.800 -0.316 0.000 1.104 233 F CA 1.592 59.326 58.000 -0.444 0.000 1.232 233 F CB -1.898 37.009 39.000 -0.155 0.000 0.987 233 F HN 0.182 nan 8.300 nan 0.000 0.475 234 N N 0.486 119.194 118.700 0.014 0.000 2.120 234 N HA -0.160 4.540 4.740 -0.067 0.000 0.188 234 N C 1.839 177.352 175.510 0.006 0.000 1.024 234 N CA 1.473 54.547 53.050 0.040 0.000 0.852 234 N CB -0.321 38.239 38.487 0.122 0.000 1.003 234 N HN 0.139 nan 8.380 nan 0.000 0.424 235 A N -0.361 122.469 122.820 0.017 0.000 2.024 235 A HA -0.151 4.129 4.320 -0.067 0.000 0.220 235 A C 2.219 179.734 177.584 -0.116 0.000 1.164 235 A CA 2.063 54.105 52.037 0.009 0.000 0.643 235 A CB -1.507 17.547 19.000 0.090 0.000 0.806 235 A HN 0.653 nan 8.150 nan 0.000 0.451 236 T N -4.134 110.264 114.554 -0.260 0.000 3.113 236 T HA 0.334 4.644 4.350 -0.067 0.000 0.263 236 T C 1.309 175.923 174.700 -0.145 0.000 1.143 236 T CA 1.241 63.193 62.100 -0.247 0.000 1.090 236 T CB -0.213 68.426 68.868 -0.382 0.000 0.922 236 T HN 1.746 nan 8.240 nan 0.000 0.521 237 G N 0.862 109.598 108.800 -0.107 0.000 2.138 237 G HA2 -0.165 3.755 3.960 -0.067 0.000 0.193 237 G HA3 -0.165 3.755 3.960 -0.067 0.000 0.193 237 G C -0.080 174.781 174.900 -0.065 0.000 0.998 237 G CA -0.487 44.569 45.100 -0.073 0.000 0.668 237 G HN 0.668 nan 8.290 nan 0.000 0.516 238 R N 0.013 120.473 120.500 -0.068 0.000 2.460 238 R HA 0.529 4.829 4.340 -0.067 0.000 0.303 238 R C 0.745 177.040 176.300 -0.008 0.000 0.968 238 R CA -0.916 55.155 56.100 -0.048 0.000 0.889 238 R CB 1.140 31.392 30.300 -0.079 0.000 1.123 238 R HN 0.246 nan 8.270 nan 0.000 0.455 239 R N 1.767 122.267 120.500 0.000 0.000 2.473 239 R HA -0.006 4.294 4.340 -0.067 0.000 0.315 239 R C -0.970 175.358 176.300 0.046 0.000 0.972 239 R CA 0.791 56.903 56.100 0.019 0.000 1.047 239 R CB 0.320 30.629 30.300 0.016 0.000 0.932 239 R HN 0.480 nan 8.270 nan 0.000 0.411 240 T N 4.628 119.220 114.554 0.063 0.000 2.815 240 T HA 0.281 4.591 4.350 -0.067 0.000 0.289 240 T C -0.825 173.931 174.700 0.093 0.000 1.000 240 T CA -0.548 61.614 62.100 0.104 0.000 0.958 240 T CB 1.533 70.482 68.868 0.136 0.000 0.944 240 T HN 0.289 nan 8.240 nan 0.000 0.442 241 V N 5.497 125.469 119.914 0.096 0.000 2.384 241 V HA 0.464 4.544 4.120 -0.067 0.000 0.287 241 V C -0.051 176.098 176.094 0.093 0.000 1.020 241 V CA -0.720 61.627 62.300 0.077 0.000 0.850 241 V CB 1.349 33.208 31.823 0.059 0.000 0.987 241 V HN 0.862 nan 8.190 nan 0.000 0.436 242 M N 6.274 125.924 119.600 0.083 0.000 2.180 242 M HA 0.547 4.987 4.480 -0.067 0.000 0.350 242 M C -0.986 175.351 176.300 0.061 0.000 1.125 242 M CA -0.313 55.039 55.300 0.087 0.000 1.031 242 M CB 1.423 34.075 32.600 0.087 0.000 1.623 242 M HN 0.381 nan 8.290 nan 0.000 0.451 243 L N 4.375 125.634 121.223 0.059 0.000 2.276 243 L HA 0.554 4.854 4.340 -0.067 0.000 0.286 243 L C -0.840 176.050 176.870 0.034 0.000 1.024 243 L CA -0.822 54.042 54.840 0.039 0.000 0.826 243 L CB 1.079 43.157 42.059 0.032 0.000 1.211 243 L HN 0.416 nan 8.230 nan 0.000 0.422 244 V N 3.959 123.889 119.914 0.026 0.000 2.378 244 V HA 0.269 4.349 4.120 -0.067 0.000 0.288 244 V C 1.079 177.181 176.094 0.013 0.000 1.016 244 V CA -0.566 61.747 62.300 0.022 0.000 0.840 244 V CB 1.652 33.488 31.823 0.021 0.000 0.994 244 V HN 0.761 nan 8.190 nan 0.000 0.431 245 R N 2.930 123.436 120.500 0.010 0.000 2.091 245 R HA -0.152 4.148 4.340 -0.067 0.000 0.238 245 R C 1.634 177.936 176.300 0.002 0.000 1.136 245 R CA 2.549 58.652 56.100 0.005 0.000 0.959 245 R CB 0.138 30.440 30.300 0.003 0.000 0.856 245 R HN 0.935 nan 8.270 nan 0.000 0.437 246 T N -2.904 111.652 114.554 0.002 0.000 2.709 246 T HA 0.280 4.590 4.350 -0.067 0.000 0.174 246 T C -0.093 174.606 174.700 -0.002 0.000 0.774 246 T CA -0.729 61.371 62.100 -0.001 0.000 1.309 246 T CB 0.326 69.192 68.868 -0.003 0.000 2.586 246 T HN -0.076 nan 8.240 nan 0.000 0.401 247 E N 2.127 122.324 120.200 -0.004 0.000 2.288 247 E HA 0.528 4.838 4.350 -0.067 0.000 0.268 247 E C -2.812 173.784 176.600 -0.007 0.000 0.885 247 E CA -2.445 53.951 56.400 -0.008 0.000 0.767 247 E CB 2.152 31.844 29.700 -0.015 0.000 1.220 247 E HN 0.378 nan 8.360 nan 0.000 0.427 248 P HA 0.254 nan 4.420 nan 0.000 0.278 248 P C 0.208 177.498 177.300 -0.016 0.000 1.238 248 P CA -0.327 62.772 63.100 -0.002 0.000 0.794 248 P CB 0.817 32.520 31.700 0.005 0.000 0.955 249 L N -0.270 120.944 121.223 -0.015 0.000 3.597 249 L HA -0.248 4.052 4.340 -0.067 0.000 0.440 249 L C 1.375 178.201 176.870 -0.072 0.000 1.277 249 L CA 0.425 55.242 54.840 -0.038 0.000 0.852 249 L CB -1.566 40.469 42.059 -0.040 0.000 1.708 249 L HN 0.517 nan 8.230 nan 0.000 0.885 250 K N 0.000 120.369 120.400 -0.052 0.000 2.283 250 K HA -0.061 4.219 4.320 -0.067 0.000 0.202 250 K C 1.858 178.405 176.600 -0.089 0.000 1.048 250 K CA 1.005 57.256 56.287 -0.059 0.000 0.948 250 K CB 0.002 32.484 32.500 -0.030 0.000 0.742 250 K HN 0.498 nan 8.250 nan 0.000 0.458 251 L N 0.948 122.113 121.223 -0.098 0.000 2.191 251 L HA -0.090 4.210 4.340 -0.067 0.000 0.212 251 L C 0.893 177.502 176.870 -0.436 0.000 1.103 251 L CA 0.667 55.421 54.840 -0.144 0.000 0.769 251 L CB -0.217 41.832 42.059 -0.017 0.000 0.908 251 L HN 0.133 nan 8.230 nan 0.000 0.438 252 I N 0.370 120.662 120.570 -0.464 0.000 2.278 252 I HA -0.001 4.129 4.170 -0.067 0.000 0.296 252 I C 1.098 177.044 176.117 -0.285 0.000 1.121 252 I CA 0.061 61.019 61.300 -0.571 0.000 1.267 252 I CB 0.659 38.423 38.000 -0.393 0.000 1.447 252 I HN 0.085 nan 8.210 nan 0.000 0.509 253 K N 2.741 123.010 120.400 -0.218 0.000 2.155 253 K HA -0.085 4.195 4.320 -0.067 0.000 0.203 253 K C 0.451 176.980 176.600 -0.118 0.000 1.052 253 K CA 0.699 56.921 56.287 -0.108 0.000 0.948 253 K CB -0.059 32.422 32.500 -0.031 0.000 0.728 253 K HN 0.523 nan 8.250 nan 0.000 0.448 254 D N 0.974 121.261 120.400 -0.189 0.000 2.401 254 D HA 0.004 4.604 4.640 -0.067 0.000 0.254 254 D C 0.461 176.660 176.300 -0.168 0.000 1.192 254 D CA 0.195 54.033 54.000 -0.269 0.000 0.885 254 D CB 0.526 40.935 40.800 -0.652 0.000 1.147 254 D HN 0.065 nan 8.370 nan 0.000 0.478 255 N N 2.730 121.359 118.700 -0.120 0.000 2.069 255 N HA -0.182 4.518 4.740 -0.067 0.000 0.191 255 N C 1.073 176.512 175.510 -0.117 0.000 1.031 255 N CA 0.877 53.869 53.050 -0.098 0.000 0.852 255 N CB 0.106 38.552 38.487 -0.068 0.000 1.018 255 N HN 0.582 nan 8.380 nan 0.000 0.423 256 E N 0.103 120.234 120.200 -0.115 0.000 2.106 256 E HA -0.101 4.209 4.350 -0.067 0.000 0.192 256 E C 1.885 178.231 176.600 -0.423 0.000 0.984 256 E CA 1.071 57.346 56.400 -0.207 0.000 0.806 256 E CB 0.000 29.656 29.700 -0.074 0.000 0.750 256 E HN 0.326 nan 8.360 nan 0.000 0.458 257 T N 0.856 115.271 114.554 -0.232 0.000 2.684 257 T HA -0.205 4.105 4.350 -0.067 0.000 0.267 257 T C 1.852 176.479 174.700 -0.120 0.000 1.036 257 T CA 1.364 63.377 62.100 -0.145 0.000 1.148 257 T CB -0.176 68.753 68.868 0.103 0.000 0.863 257 T HN 0.126 nan 8.240 nan 0.000 0.436 258 R N 0.783 121.212 120.500 -0.119 0.000 2.081 258 R HA -0.043 4.257 4.340 -0.067 0.000 0.235 258 R C 2.626 178.867 176.300 -0.099 0.000 1.131 258 R CA 1.390 57.430 56.100 -0.101 0.000 0.960 258 R CB -0.457 29.776 30.300 -0.110 0.000 0.856 258 R HN 0.377 nan 8.270 nan 0.000 0.436 259 A N 0.062 122.806 122.820 -0.127 0.000 1.908 259 A HA -0.238 4.042 4.320 -0.067 0.000 0.218 259 A C 2.016 179.518 177.584 -0.136 0.000 1.181 259 A CA 1.449 53.412 52.037 -0.123 0.000 0.627 259 A CB -0.928 17.995 19.000 -0.128 0.000 0.818 259 A HN 0.613 nan 8.150 nan 0.000 0.445 260 Y N 0.547 120.649 120.300 -0.331 0.000 2.145 260 Y HA -0.200 4.264 4.550 -0.144 0.000 0.286 260 Y C 2.416 178.208 175.900 -0.180 0.000 1.145 260 Y CA 2.058 59.963 58.100 -0.324 0.000 1.148 260 Y CB -0.395 37.729 38.460 -0.561 0.000 0.981 260 Y HN 0.068 nan 8.280 nan 0.000 0.507 261 V N 0.448 120.331 119.914 -0.052 0.000 2.295 261 V HA -0.339 3.741 4.120 -0.067 0.000 0.246 261 V C 2.451 178.506 176.094 -0.065 0.000 1.049 261 V CA 2.160 64.441 62.300 -0.032 0.000 1.024 261 V CB -0.795 31.056 31.823 0.047 0.000 0.648 261 V HN 0.448 nan 8.190 nan 0.000 0.447 262 L N -0.361 120.820 121.223 -0.071 0.000 2.056 262 L HA -0.172 4.128 4.340 -0.067 0.000 0.207 262 L C 2.386 179.205 176.870 -0.084 0.000 1.078 262 L CA 1.508 56.314 54.840 -0.056 0.000 0.749 262 L CB -0.769 41.259 42.059 -0.051 0.000 0.901 262 L HN 0.325 nan 8.230 nan 0.000 0.433 263 D N -0.143 120.172 120.400 -0.142 0.000 2.123 263 D HA -0.161 4.439 4.640 -0.067 0.000 0.196 263 D C 2.365 178.561 176.300 -0.173 0.000 0.992 263 D CA 1.013 54.918 54.000 -0.160 0.000 0.833 263 D CB -0.131 40.552 40.800 -0.195 0.000 0.954 263 D HN 0.134 nan 8.370 nan 0.000 0.455 264 R N -0.129 120.219 120.500 -0.254 0.000 2.115 264 R HA 0.076 4.376 4.340 -0.067 0.000 0.226 264 R C 2.378 178.647 176.300 -0.052 0.000 1.100 264 R CA 0.342 56.337 56.100 -0.176 0.000 0.980 264 R CB -0.540 29.657 30.300 -0.171 0.000 0.875 264 R HN 0.346 nan 8.270 nan 0.000 0.445 265 M N 0.612 120.219 119.600 0.011 0.000 2.086 265 M HA -0.177 4.263 4.480 -0.067 0.000 0.261 265 M C 2.009 178.323 176.300 0.023 0.000 1.067 265 M CA 1.844 57.192 55.300 0.080 0.000 1.116 265 M CB -0.221 32.431 32.600 0.086 0.000 1.348 265 M HN 0.002 nan 8.290 nan 0.000 0.407 266 K N -0.212 120.179 120.400 -0.015 0.000 2.148 266 K HA -0.175 4.105 4.320 -0.067 0.000 0.204 266 K C 1.842 178.416 176.600 -0.042 0.000 1.050 266 K CA 1.186 57.459 56.287 -0.023 0.000 0.942 266 K CB -0.185 32.296 32.500 -0.032 0.000 0.724 266 K HN 0.364 nan 8.250 nan 0.000 0.446 267 E N 0.910 121.072 120.200 -0.063 0.000 2.153 267 E HA -0.203 4.107 4.350 -0.067 0.000 0.194 267 E C 1.610 178.152 176.600 -0.096 0.000 0.988 267 E CA 0.911 57.269 56.400 -0.071 0.000 0.811 267 E CB 0.234 29.897 29.700 -0.062 0.000 0.746 267 E HN 0.156 nan 8.360 nan 0.000 0.466 268 Q N -0.739 118.984 119.800 -0.129 0.000 2.515 268 Q HA -0.001 4.299 4.340 -0.067 0.000 0.212 268 Q C 1.205 177.152 176.000 -0.088 0.000 0.970 268 Q CA 1.043 56.739 55.803 -0.177 0.000 0.941 268 Q CB 0.761 29.282 28.738 -0.363 0.000 0.998 268 Q HN 0.519 nan 8.270 nan 0.000 0.518 269 G N 0.156 108.927 108.800 -0.048 0.000 2.159 269 G HA2 -0.252 3.668 3.960 -0.067 0.000 0.227 269 G HA3 -0.252 3.668 3.960 -0.067 0.000 0.227 269 G C 0.181 175.085 174.900 0.008 0.000 0.986 269 G CA 0.089 45.176 45.100 -0.023 0.000 0.651 269 G HN 0.252 nan 8.290 nan 0.000 0.523 270 M N 0.957 120.574 119.600 0.029 0.000 2.245 270 M HA 0.345 4.785 4.480 -0.067 0.000 0.344 270 M C 0.335 176.655 176.300 0.033 0.000 1.170 270 M CA 0.736 56.066 55.300 0.051 0.000 1.135 270 M CB 0.422 33.070 32.600 0.080 0.000 1.574 270 M HN 0.227 nan 8.290 nan 0.000 0.452 271 E N 3.729 123.952 120.200 0.038 0.000 2.151 271 E HA 0.505 4.815 4.350 -0.067 0.000 0.275 271 E C -1.084 175.537 176.600 0.035 0.000 0.936 271 E CA -0.331 56.087 56.400 0.029 0.000 0.777 271 E CB 1.636 31.352 29.700 0.027 0.000 1.108 271 E HN 0.538 nan 8.360 nan 0.000 0.401 272 I N 4.620 125.205 120.570 0.025 0.000 2.382 272 I HA 0.318 4.449 4.170 -0.067 0.000 0.285 272 I C -0.503 175.625 176.117 0.018 0.000 1.007 272 I CA -0.620 60.696 61.300 0.026 0.000 1.142 272 I CB 0.900 38.913 38.000 0.021 0.000 1.289 272 I HN 0.377 nan 8.210 nan 0.000 0.453 273 I N 5.259 125.841 120.570 0.021 0.000 2.307 273 I HA 0.265 4.395 4.170 -0.067 0.000 0.289 273 I C 0.392 176.517 176.117 0.013 0.000 1.021 273 I CA -0.012 61.297 61.300 0.015 0.000 1.224 273 I CB 1.062 39.072 38.000 0.016 0.000 1.376 273 I HN 0.483 nan 8.210 nan 0.000 0.470 274 S N 3.793 119.496 115.700 0.007 0.000 2.632 274 S HA 0.495 4.925 4.470 -0.067 0.000 0.271 274 S C 1.090 175.692 174.600 0.003 0.000 1.260 274 S CA 0.198 58.401 58.200 0.004 0.000 1.010 274 S CB 1.399 64.599 63.200 -0.001 0.000 0.965 274 S HN 1.061 nan 8.310 nan 0.000 0.534 275 G N 1.350 110.151 108.800 0.002 0.000 2.179 275 G HA2 -0.244 3.676 3.960 -0.067 0.000 0.257 275 G HA3 -0.244 3.676 3.960 -0.067 0.000 0.257 275 G C 0.047 174.948 174.900 0.002 0.000 1.010 275 G CA 0.327 45.427 45.100 0.000 0.000 0.736 275 G HN 1.114 nan 8.290 nan 0.000 0.513 276 S N -1.262 114.441 115.700 0.004 0.000 2.532 276 S HA 0.769 5.199 4.470 -0.067 0.000 0.301 276 S C -0.609 173.994 174.600 0.004 0.000 1.083 276 S CA -0.804 57.398 58.200 0.005 0.000 1.025 276 S CB 2.281 65.486 63.200 0.008 0.000 1.056 276 S HN 0.343 nan 8.310 nan 0.000 0.494 277 N N 0.534 119.235 118.700 0.001 0.000 2.352 277 N HA 0.458 5.158 4.740 -0.067 0.000 0.291 277 N C -1.245 174.264 175.510 -0.002 0.000 1.040 277 N CA -0.720 52.329 53.050 -0.001 0.000 0.864 277 N CB 1.942 40.427 38.487 -0.004 0.000 1.440 277 N HN 0.523 nan 8.380 nan 0.000 0.483 278 V N 1.482 121.393 119.914 -0.004 0.000 2.599 278 V HA 0.033 4.113 4.120 -0.067 0.000 0.300 278 V C 1.364 177.452 176.094 -0.010 0.000 1.034 278 V CA 0.690 62.986 62.300 -0.007 0.000 1.115 278 V CB 0.831 32.647 31.823 -0.012 0.000 0.934 278 V HN 0.999 nan 8.190 nan 0.000 0.485 279 T N 1.927 116.475 114.554 -0.009 0.000 2.978 279 T HA 0.242 4.552 4.350 -0.067 0.000 0.248 279 T C 0.625 175.317 174.700 -0.013 0.000 1.018 279 T CA -0.153 61.941 62.100 -0.011 0.000 1.026 279 T CB 0.334 69.197 68.868 -0.008 0.000 1.032 279 T HN 0.530 nan 8.240 nan 0.000 0.485 280 R N 0.257 120.749 120.500 -0.013 0.000 2.522 280 R HA 0.540 4.840 4.340 -0.067 0.000 0.273 280 R C -2.002 174.289 176.300 -0.016 0.000 1.133 280 R CA -0.749 55.342 56.100 -0.015 0.000 0.969 280 R CB 1.371 31.663 30.300 -0.012 0.000 1.235 280 R HN 0.236 nan 8.270 nan 0.000 0.433 281 I N 3.626 124.182 120.570 -0.022 0.000 2.291 281 I HA 0.169 4.299 4.170 -0.067 0.000 0.292 281 I C 0.320 176.424 176.117 -0.022 0.000 1.064 281 I CA -0.179 61.107 61.300 -0.024 0.000 1.269 281 I CB 1.327 39.305 38.000 -0.037 0.000 1.418 281 I HN 0.479 nan 8.210 nan 0.000 0.485 282 E N 6.285 126.476 120.200 -0.014 0.000 2.360 282 E HA 0.143 4.453 4.350 -0.067 0.000 0.269 282 E C -0.522 176.069 176.600 -0.016 0.000 1.022 282 E CA -0.103 56.289 56.400 -0.013 0.000 0.887 282 E CB 0.858 30.554 29.700 -0.006 0.000 0.990 282 E HN 0.518 nan 8.360 nan 0.000 0.426 283 E N 2.345 122.533 120.200 -0.019 0.000 2.202 283 E HA 0.099 4.409 4.350 -0.067 0.000 0.272 283 E C -0.672 175.917 176.600 -0.019 0.000 0.951 283 E CA -0.871 55.514 56.400 -0.023 0.000 0.813 283 E CB 1.095 30.777 29.700 -0.030 0.000 1.151 283 E HN 0.467 nan 8.360 nan 0.000 0.398 284 D N 0.795 121.182 120.400 -0.022 0.000 2.447 284 D HA 0.132 4.732 4.640 -0.067 0.000 0.265 284 D C 0.720 177.008 176.300 -0.021 0.000 1.250 284 D CA -0.424 53.564 54.000 -0.019 0.000 1.046 284 D CB 0.490 41.277 40.800 -0.020 0.000 1.095 284 D HN 0.378 nan 8.370 nan 0.000 0.555 285 A N -0.157 122.652 122.820 -0.018 0.000 2.070 285 A HA -0.173 4.107 4.320 -0.067 0.000 0.220 285 A C 1.366 178.938 177.584 -0.020 0.000 1.159 285 A CA 0.961 52.989 52.037 -0.016 0.000 0.656 285 A CB -0.700 18.293 19.000 -0.012 0.000 0.800 285 A HN 0.545 nan 8.150 nan 0.000 0.453 286 N N -0.424 118.260 118.700 -0.026 0.000 2.314 286 N HA 0.185 4.885 4.740 -0.067 0.000 0.200 286 N C 1.011 176.499 175.510 -0.037 0.000 1.135 286 N CA 0.846 53.878 53.050 -0.030 0.000 0.835 286 N CB 0.224 38.690 38.487 -0.035 0.000 0.989 286 N HN 0.582 nan 8.380 nan 0.000 0.478 287 G N 1.176 109.954 108.800 -0.036 0.000 2.179 287 G HA2 -0.328 3.592 3.960 -0.067 0.000 0.257 287 G HA3 -0.328 3.592 3.960 -0.067 0.000 0.257 287 G C -0.015 174.852 174.900 -0.055 0.000 1.010 287 G CA -0.041 45.034 45.100 -0.041 0.000 0.736 287 G HN 0.342 nan 8.290 nan 0.000 0.513 288 R N -0.571 119.893 120.500 -0.060 0.000 2.540 288 R HA 0.547 4.847 4.340 -0.067 0.000 0.287 288 R C 0.560 176.830 176.300 -0.050 0.000 0.980 288 R CA -0.906 55.148 56.100 -0.077 0.000 0.966 288 R CB 1.727 31.962 30.300 -0.108 0.000 1.106 288 R HN 0.079 nan 8.270 nan 0.000 0.480 289 V N 2.770 122.662 119.914 -0.038 0.000 2.694 289 V HA -0.130 3.950 4.120 -0.067 0.000 0.306 289 V C 1.361 177.459 176.094 0.007 0.000 1.054 289 V CA 0.687 62.981 62.300 -0.010 0.000 1.161 289 V CB 0.647 32.477 31.823 0.012 0.000 0.916 289 V HN 0.950 nan 8.190 nan 0.000 0.490 290 Q N 3.315 123.119 119.800 0.007 0.000 2.210 290 Q HA 0.632 4.932 4.340 -0.067 0.000 0.252 290 Q C 0.218 176.231 176.000 0.021 0.000 0.811 290 Q CA 0.448 56.261 55.803 0.016 0.000 0.953 290 Q CB 1.192 29.932 28.738 0.004 0.000 1.136 290 Q HN 0.847 nan 8.270 nan 0.000 0.491 291 A N 0.214 123.044 122.820 0.016 0.000 2.586 291 A HA 0.635 4.915 4.320 -0.067 0.000 0.291 291 A C -1.664 175.926 177.584 0.011 0.000 1.062 291 A CA -0.559 51.488 52.037 0.017 0.000 0.666 291 A CB 1.776 20.783 19.000 0.012 0.000 1.281 291 A HN 0.054 nan 8.150 nan 0.000 0.421 292 V N 0.662 120.584 119.914 0.013 0.000 2.540 292 V HA 0.593 4.673 4.120 -0.067 0.000 0.302 292 V C -0.427 175.671 176.094 0.006 0.000 1.035 292 V CA -0.591 61.713 62.300 0.007 0.000 0.873 292 V CB 1.592 33.421 31.823 0.011 0.000 0.992 292 V HN 0.765 nan 8.190 nan 0.000 0.428 293 V N 3.561 123.475 119.914 0.001 0.000 2.547 293 V HA 0.921 5.001 4.120 -0.067 0.000 0.299 293 V C 0.231 176.325 176.094 -0.000 0.000 1.040 293 V CA -0.231 62.069 62.300 0.001 0.000 0.913 293 V CB 1.720 33.542 31.823 -0.002 0.000 0.992 293 V HN 1.068 nan 8.190 nan 0.000 0.449 294 A N 4.778 127.599 122.820 0.002 0.000 2.486 294 A HA 0.844 5.124 4.320 -0.067 0.000 0.300 294 A C -0.965 176.620 177.584 0.001 0.000 1.048 294 A CA -0.692 51.346 52.037 0.001 0.000 0.696 294 A CB 1.685 20.688 19.000 0.005 0.000 1.278 294 A HN 0.767 nan 8.150 nan 0.000 0.405 295 M N 2.395 121.995 119.600 -0.001 0.000 2.180 295 M HA 0.575 5.015 4.480 -0.067 0.000 0.358 295 M C 0.388 176.688 176.300 0.000 0.000 1.233 295 M CA 0.226 55.525 55.300 -0.001 0.000 1.114 295 M CB 0.661 33.260 32.600 -0.002 0.000 1.594 295 M HN 1.033 nan 8.290 nan 0.000 0.467 296 T N 2.175 116.729 114.554 0.000 0.000 2.888 296 T HA 0.693 5.003 4.350 -0.067 0.000 0.288 296 T C -2.366 172.334 174.700 -0.001 0.000 1.063 296 T CA -1.575 60.525 62.100 0.001 0.000 1.010 296 T CB 1.228 70.098 68.868 0.002 0.000 1.214 296 T HN 0.498 nan 8.240 nan 0.000 0.533 297 P HA 0.057 nan 4.420 nan 0.000 0.223 297 P C 0.475 177.773 177.300 -0.003 0.000 1.144 297 P CA 0.986 64.084 63.100 -0.002 0.000 0.783 297 P CB -0.174 31.524 31.700 -0.003 0.000 0.771 298 N N -1.361 117.338 118.700 -0.002 0.000 2.214 298 N HA 0.320 5.020 4.740 -0.067 0.000 0.214 298 N C 0.560 176.069 175.510 -0.002 0.000 1.132 298 N CA 0.131 53.179 53.050 -0.002 0.000 0.856 298 N CB 0.637 39.123 38.487 -0.002 0.000 1.020 298 N HN 0.062 nan 8.380 nan 0.000 0.509 299 G N 1.193 109.992 108.800 -0.002 0.000 2.483 299 G HA2 -0.212 3.708 3.960 -0.067 0.000 0.521 299 G HA3 -0.212 3.708 3.960 -0.067 0.000 0.521 299 G C -1.064 173.835 174.900 -0.001 0.000 1.278 299 G CA -0.924 44.175 45.100 -0.001 0.000 0.965 299 G HN 0.232 nan 8.290 nan 0.000 0.504 300 E N -0.149 120.050 120.200 -0.001 0.000 2.392 300 E HA 0.495 4.805 4.350 -0.067 0.000 0.264 300 E C 0.791 177.392 176.600 0.001 0.000 1.024 300 E CA 0.212 56.612 56.400 -0.000 0.000 0.903 300 E CB 0.263 29.962 29.700 -0.001 0.000 0.963 300 E HN 0.756 nan 8.360 nan 0.000 0.432 301 M N 2.745 122.346 119.600 0.002 0.000 2.550 301 M HA 0.541 4.981 4.480 -0.067 0.000 0.292 301 M C -1.071 175.233 176.300 0.005 0.000 1.221 301 M CA -0.976 54.327 55.300 0.004 0.000 0.873 301 M CB 2.332 34.935 32.600 0.006 0.000 1.727 301 M HN 0.301 nan 8.290 nan 0.000 0.459 302 R N 2.406 122.910 120.500 0.007 0.000 2.532 302 R HA 0.753 5.053 4.340 -0.067 0.000 0.297 302 R C -2.231 174.076 176.300 0.012 0.000 0.984 302 R CA -0.469 55.636 56.100 0.008 0.000 0.884 302 R CB 1.579 31.882 30.300 0.006 0.000 1.182 302 R HN 0.961 nan 8.270 nan 0.000 0.442 303 I N 3.183 123.762 120.570 0.016 0.000 2.389 303 I HA 0.262 4.392 4.170 -0.067 0.000 0.288 303 I C -0.147 175.986 176.117 0.025 0.000 0.999 303 I CA -0.677 60.636 61.300 0.022 0.000 1.129 303 I CB 2.035 40.052 38.000 0.028 0.000 1.288 303 I HN 0.496 nan 8.210 nan 0.000 0.444 304 E N 3.888 124.103 120.200 0.025 0.000 2.360 304 E HA 0.437 4.747 4.350 -0.067 0.000 0.269 304 E C -0.242 176.383 176.600 0.043 0.000 1.022 304 E CA 0.115 56.532 56.400 0.029 0.000 0.887 304 E CB 1.222 30.936 29.700 0.024 0.000 0.990 304 E HN 0.562 nan 8.360 nan 0.000 0.426 305 T N 1.204 115.790 114.554 0.053 0.000 2.907 305 T HA 0.106 4.416 4.350 -0.067 0.000 0.344 305 T C -1.549 173.213 174.700 0.104 0.000 1.675 305 T CA -0.801 61.349 62.100 0.083 0.000 1.076 305 T CB 0.939 69.862 68.868 0.093 0.000 1.483 305 T HN 0.546 nan 8.240 nan 0.000 0.487 306 D N 1.553 122.053 120.400 0.166 0.000 2.501 306 D HA 0.276 4.876 4.640 -0.067 0.000 0.224 306 D C -0.274 176.269 176.300 0.406 0.000 1.202 306 D CA -0.179 53.949 54.000 0.213 0.000 0.829 306 D CB -0.083 40.828 40.800 0.186 0.000 1.023 306 D HN 0.270 nan 8.370 nan 0.000 0.499 307 F N 0.755 120.804 119.950 0.165 0.000 2.839 307 F HA 0.404 4.890 4.527 -0.068 0.000 0.344 307 F C -2.071 173.803 175.800 0.125 0.000 1.242 307 F CA -0.841 57.280 58.000 0.201 0.000 1.091 307 F CB 1.431 40.465 39.000 0.057 0.000 1.374 307 F HN -0.226 nan 8.300 nan 0.000 0.553 308 V N 6.862 126.613 119.914 -0.272 0.000 2.417 308 V HA 0.412 4.492 4.120 -0.067 0.000 0.291 308 V C -0.953 174.945 176.094 -0.326 0.000 1.024 308 V CA -0.744 61.426 62.300 -0.218 0.000 0.861 308 V CB 1.701 33.466 31.823 -0.098 0.000 0.985 308 V HN 0.619 nan 8.190 nan 0.000 0.436 309 F N 5.878 125.633 119.950 -0.326 0.000 2.402 309 F HA 0.625 5.111 4.527 -0.067 0.000 0.355 309 F C -0.327 175.458 175.800 -0.025 0.000 1.123 309 F CA -0.658 57.250 58.000 -0.153 0.000 1.021 309 F CB 1.070 40.114 39.000 0.073 0.000 1.160 309 F HN 0.318 nan 8.300 nan 0.000 0.451 310 L N 6.290 127.148 121.223 -0.608 0.000 2.260 310 L HA 0.445 4.745 4.340 -0.067 0.000 0.289 310 L C 0.663 177.182 176.870 -0.585 0.000 1.057 310 L CA -0.543 54.041 54.840 -0.427 0.000 0.811 310 L CB 0.972 42.846 42.059 -0.309 0.000 1.184 310 L HN 0.891 nan 8.230 nan 0.000 0.429 311 G N 5.065 113.751 108.800 -0.191 0.000 4.766 311 G HA2 0.529 4.449 3.960 -0.067 0.000 0.331 311 G HA3 0.529 4.449 3.960 -0.067 0.000 0.331 311 G C -0.073 174.819 174.900 -0.013 0.000 1.473 311 G CA -0.274 44.802 45.100 -0.041 0.000 1.076 311 G HN 0.376 nan 8.290 nan 0.000 0.544 312 L N 0.227 121.420 121.223 -0.050 0.000 2.874 312 L HA 0.714 5.014 4.340 -0.067 0.000 0.229 312 L C 1.540 178.404 176.870 -0.010 0.000 1.200 312 L CA -1.121 53.703 54.840 -0.026 0.000 0.976 312 L CB 0.199 42.233 42.059 -0.041 0.000 1.887 312 L HN 0.321 nan 8.230 nan 0.000 0.543 313 G N -0.538 108.259 108.800 -0.005 0.000 2.684 313 G HA2 0.244 4.164 3.960 -0.067 0.000 0.255 313 G HA3 0.244 4.164 3.960 -0.067 0.000 0.255 313 G C -0.837 174.070 174.900 0.012 0.000 1.219 313 G CA -0.069 45.032 45.100 0.002 0.000 0.901 313 G HN 0.492 nan 8.290 nan 0.000 0.548 314 E N -0.446 119.765 120.200 0.018 0.000 2.179 314 E HA 0.314 4.624 4.350 -0.067 0.000 0.275 314 E C -0.374 176.242 176.600 0.026 0.000 0.945 314 E CA -0.458 55.965 56.400 0.039 0.000 0.792 314 E CB 1.020 30.746 29.700 0.043 0.000 1.125 314 E HN 0.306 nan 8.360 nan 0.000 0.397 315 Q N 4.392 124.210 119.800 0.029 0.000 2.325 315 Q HA 0.389 4.689 4.340 -0.067 0.000 0.262 315 Q C -2.248 173.764 176.000 0.021 0.000 0.968 315 Q CA -2.416 53.398 55.803 0.018 0.000 0.877 315 Q CB 1.219 29.963 28.738 0.011 0.000 1.253 315 Q HN 0.345 nan 8.270 nan 0.000 0.448 316 P HA -0.043 nan 4.420 nan 0.000 0.264 316 P C -0.298 177.011 177.300 0.014 0.000 1.183 316 P CA 0.345 63.454 63.100 0.016 0.000 0.763 316 P CB 0.434 32.139 31.700 0.009 0.000 0.807 317 R N 2.081 122.591 120.500 0.017 0.000 4.164 317 R HA 0.079 4.379 4.340 -0.067 0.000 0.195 317 R C 0.971 177.274 176.300 0.005 0.000 1.712 317 R CA 0.150 56.256 56.100 0.010 0.000 1.457 317 R CB -0.433 29.873 30.300 0.009 0.000 1.387 317 R HN 0.550 nan 8.270 nan 0.000 0.785 318 S N -0.721 114.981 115.700 0.003 0.000 2.483 318 S HA 0.039 4.469 4.470 -0.067 0.000 0.221 318 S C 2.069 176.668 174.600 -0.002 0.000 1.030 318 S CA 0.242 58.442 58.200 0.001 0.000 0.925 318 S CB 0.368 63.569 63.200 0.001 0.000 0.795 318 S HN 0.420 nan 8.310 nan 0.000 0.511 319 A N 2.900 125.718 122.820 -0.004 0.000 1.863 319 A HA -0.277 4.003 4.320 -0.067 0.000 0.218 319 A C 2.190 179.771 177.584 -0.006 0.000 1.233 319 A CA 2.164 54.197 52.037 -0.005 0.000 0.655 319 A CB -1.325 17.671 19.000 -0.007 0.000 0.839 319 A HN 0.717 nan 8.150 nan 0.000 0.454 320 E N -0.324 119.871 120.200 -0.007 0.000 2.038 320 E HA -0.197 4.113 4.350 -0.067 0.000 0.195 320 E C 2.077 178.673 176.600 -0.006 0.000 1.000 320 E CA 1.419 57.815 56.400 -0.007 0.000 0.803 320 E CB -0.296 29.398 29.700 -0.011 0.000 0.750 320 E HN 0.600 nan 8.360 nan 0.000 0.448 321 L N 0.470 121.690 121.223 -0.006 0.000 2.079 321 L HA -0.191 4.109 4.340 -0.067 0.000 0.210 321 L C 2.692 179.559 176.870 -0.005 0.000 1.081 321 L CA 1.236 56.073 54.840 -0.005 0.000 0.752 321 L CB -0.424 41.632 42.059 -0.004 0.000 0.896 321 L HN 0.261 nan 8.230 nan 0.000 0.433 322 A N -0.763 122.054 122.820 -0.005 0.000 2.014 322 A HA -0.163 4.117 4.320 -0.067 0.000 0.218 322 A C 2.397 179.978 177.584 -0.005 0.000 1.163 322 A CA 1.189 53.223 52.037 -0.006 0.000 0.652 322 A CB -0.254 18.742 19.000 -0.006 0.000 0.808 322 A HN 0.269 nan 8.150 nan 0.000 0.449 323 K N 0.136 120.534 120.400 -0.004 0.000 1.991 323 K HA -0.031 4.249 4.320 -0.067 0.000 0.207 323 K C 1.789 178.388 176.600 -0.002 0.000 1.045 323 K CA 1.469 57.755 56.287 -0.003 0.000 0.937 323 K CB -0.317 32.181 32.500 -0.003 0.000 0.720 323 K HN 0.489 nan 8.250 nan 0.000 0.438 324 I N 1.200 121.769 120.570 -0.001 0.000 2.335 324 I HA -0.278 3.852 4.170 -0.067 0.000 0.251 324 I C 1.920 178.037 176.117 0.001 0.000 1.129 324 I CA 1.208 62.509 61.300 0.002 0.000 1.402 324 I CB -0.100 37.901 38.000 0.003 0.000 1.069 324 I HN 0.189 nan 8.210 nan 0.000 0.424 325 L N -0.360 120.861 121.223 -0.003 0.000 2.672 325 L HA 0.334 4.634 4.340 -0.067 0.000 0.236 325 L C 1.282 178.147 176.870 -0.008 0.000 1.092 325 L CA 0.330 55.166 54.840 -0.007 0.000 0.887 325 L CB 0.252 42.302 42.059 -0.014 0.000 1.168 325 L HN 0.378 nan 8.230 nan 0.000 0.502 326 G N 1.951 110.747 108.800 -0.007 0.000 2.256 326 G HA2 -0.257 3.663 3.960 -0.067 0.000 0.272 326 G HA3 -0.257 3.663 3.960 -0.067 0.000 0.272 326 G C -0.046 174.847 174.900 -0.011 0.000 1.076 326 G CA -0.167 44.928 45.100 -0.007 0.000 0.882 326 G HN 0.186 nan 8.290 nan 0.000 0.497 327 L N 0.133 121.349 121.223 -0.012 0.000 2.397 327 L HA 0.354 4.654 4.340 -0.067 0.000 0.271 327 L C 0.341 177.204 176.870 -0.012 0.000 1.148 327 L CA -0.867 53.964 54.840 -0.015 0.000 0.825 327 L CB 0.478 42.529 42.059 -0.014 0.000 1.117 327 L HN 0.035 nan 8.230 nan 0.000 0.456 328 D N 3.265 123.657 120.400 -0.013 0.000 2.390 328 D HA 0.397 4.997 4.640 -0.067 0.000 0.249 328 D C -0.131 176.164 176.300 -0.010 0.000 1.144 328 D CA 0.197 54.190 54.000 -0.011 0.000 0.880 328 D CB 0.996 41.789 40.800 -0.012 0.000 1.182 328 D HN 0.238 nan 8.370 nan 0.000 0.451 329 L N 0.996 122.215 121.223 -0.008 0.000 2.313 329 L HA 0.648 4.948 4.340 -0.067 0.000 0.268 329 L C 1.233 178.099 176.870 -0.006 0.000 1.010 329 L CA -1.004 53.832 54.840 -0.006 0.000 0.814 329 L CB 1.698 43.754 42.059 -0.005 0.000 1.304 329 L HN 0.330 nan 8.230 nan 0.000 0.441 330 G N -0.186 108.611 108.800 -0.006 0.000 2.568 330 G HA2 0.420 4.340 3.960 -0.067 0.000 0.293 330 G HA3 0.420 4.340 3.960 -0.067 0.000 0.293 330 G C -1.939 172.958 174.900 -0.005 0.000 1.347 330 G CA -0.783 44.314 45.100 -0.006 0.000 1.039 330 G HN 0.480 nan 8.290 nan 0.000 0.523 331 P HA 0.056 nan 4.420 nan 0.000 0.233 331 P C 0.773 178.071 177.300 -0.003 0.000 1.167 331 P CA 0.929 64.027 63.100 -0.004 0.000 0.770 331 P CB 0.363 32.061 31.700 -0.004 0.000 0.837 332 K N -0.806 119.592 120.400 -0.003 0.000 2.397 332 K HA 0.309 4.589 4.320 -0.067 0.000 0.202 332 K C 1.005 177.604 176.600 -0.002 0.000 1.022 332 K CA 0.484 56.770 56.287 -0.002 0.000 1.141 332 K CB 0.051 32.551 32.500 -0.001 0.000 0.857 332 K HN 0.092 nan 8.250 nan 0.000 0.514 333 G N 2.736 111.535 108.800 -0.002 0.000 2.157 333 G HA2 -0.260 3.660 3.960 -0.067 0.000 0.248 333 G HA3 -0.260 3.660 3.960 -0.067 0.000 0.248 333 G C -0.105 174.795 174.900 -0.001 0.000 0.979 333 G CA 0.222 45.321 45.100 -0.002 0.000 0.650 333 G HN 0.454 nan 8.290 nan 0.000 0.529 334 E N 1.305 121.504 120.200 -0.001 0.000 2.384 334 E HA 0.328 4.638 4.350 -0.067 0.000 0.266 334 E C 0.373 176.972 176.600 -0.002 0.000 1.012 334 E CA -0.362 56.038 56.400 -0.001 0.000 0.901 334 E CB 1.456 31.154 29.700 -0.004 0.000 0.967 334 E HN 0.358 nan 8.360 nan 0.000 0.435 335 V N 5.113 125.027 119.914 0.001 0.000 2.493 335 V HA -0.035 4.045 4.120 -0.067 0.000 0.292 335 V C 0.865 176.958 176.094 -0.002 0.000 1.016 335 V CA 0.044 62.344 62.300 0.000 0.000 1.097 335 V CB -0.242 31.584 31.823 0.005 0.000 0.947 335 V HN 0.531 nan 8.190 nan 0.000 0.479 336 L N 6.650 127.869 121.223 -0.007 0.000 2.426 336 L HA 0.497 4.797 4.340 -0.067 0.000 0.271 336 L C 0.023 176.887 176.870 -0.010 0.000 1.169 336 L CA 0.037 54.871 54.840 -0.010 0.000 0.836 336 L CB 0.964 43.015 42.059 -0.013 0.000 1.112 336 L HN 0.637 nan 8.230 nan 0.000 0.465 337 V N -0.840 119.069 119.914 -0.010 0.000 3.114 337 V HA 0.582 4.662 4.120 -0.067 0.000 0.308 337 V C -0.557 175.527 176.094 -0.016 0.000 1.168 337 V CA -1.149 61.148 62.300 -0.005 0.000 1.015 337 V CB 1.823 33.661 31.823 0.026 0.000 1.050 337 V HN 0.828 nan 8.190 nan 0.000 0.433 338 N N 1.083 119.775 118.700 -0.013 0.000 2.431 338 N HA 0.196 4.896 4.740 -0.067 0.000 0.289 338 N C 0.878 176.329 175.510 -0.098 0.000 1.277 338 N CA 0.015 53.038 53.050 -0.045 0.000 0.972 338 N CB -0.008 38.474 38.487 -0.009 0.000 1.143 338 N HN 0.926 nan 8.380 nan 0.000 0.578 339 E N -1.527 118.519 120.200 -0.256 0.000 2.409 339 E HA -0.193 4.117 4.350 -0.067 0.000 0.198 339 E C -0.008 176.366 176.600 -0.377 0.000 1.024 339 E CA 1.014 57.193 56.400 -0.368 0.000 0.861 339 E CB -0.531 28.868 29.700 -0.502 0.000 0.788 339 E HN 0.650 nan 8.360 nan 0.000 0.521 340 Y N 0.477 120.858 120.300 0.136 0.000 2.524 340 Y HA 0.238 4.748 4.550 -0.066 0.000 0.266 340 Y C 0.442 176.514 175.900 0.286 0.000 1.180 340 Y CA -0.586 57.640 58.100 0.211 0.000 1.244 340 Y CB 0.538 39.113 38.460 0.192 0.000 1.125 340 Y HN -0.098 nan 8.280 nan 0.000 0.524 341 L N -0.777 120.608 121.223 0.272 0.000 4.496 341 L HA -0.320 3.980 4.340 -0.067 0.000 0.419 341 L C -0.256 176.751 176.870 0.227 0.000 1.139 341 L CA 0.770 55.776 54.840 0.276 0.000 0.975 341 L CB -2.668 39.597 42.059 0.344 0.000 2.099 341 L HN 0.433 nan 8.230 nan 0.000 0.818 342 Q N 0.240 120.070 119.800 0.049 0.000 2.267 342 Q HA 0.488 4.788 4.340 -0.067 0.000 0.255 342 Q C 1.223 177.146 176.000 -0.127 0.000 0.923 342 Q CA 0.328 55.974 55.803 -0.261 0.000 0.925 342 Q CB 1.482 30.032 28.738 -0.314 0.000 1.195 342 Q HN 0.439 nan 8.270 nan 0.000 0.417 343 T N -1.660 112.805 114.554 -0.148 0.000 2.801 343 T HA 0.039 4.350 4.350 -0.067 0.000 0.324 343 T C 1.428 176.080 174.700 -0.079 0.000 1.088 343 T CA 0.035 62.087 62.100 -0.079 0.000 0.975 343 T CB 0.413 69.242 68.868 -0.063 0.000 1.316 343 T HN 0.644 nan 8.240 nan 0.000 0.533 344 S N -1.032 114.637 115.700 -0.053 0.000 2.436 344 S HA 0.084 4.514 4.470 -0.067 0.000 0.228 344 S C 0.786 175.357 174.600 -0.048 0.000 1.014 344 S CA -0.146 58.029 58.200 -0.042 0.000 0.950 344 S CB -0.599 62.585 63.200 -0.027 0.000 0.784 344 S HN 0.577 nan 8.310 nan 0.000 0.504 345 V N 4.272 124.150 119.914 -0.059 0.000 2.488 345 V HA 0.319 4.399 4.120 -0.067 0.000 0.277 345 V C -2.373 173.669 176.094 -0.088 0.000 1.046 345 V CA -2.034 60.230 62.300 -0.059 0.000 0.986 345 V CB 0.422 32.214 31.823 -0.053 0.000 0.989 345 V HN 0.191 nan 8.190 nan 0.000 0.475 346 P HA 0.023 nan 4.420 nan 0.000 0.261 346 P C 0.517 177.757 177.300 -0.099 0.000 1.173 346 P CA 0.535 63.597 63.100 -0.063 0.000 0.760 346 P CB 0.065 31.764 31.700 -0.002 0.000 0.783 347 N N -0.716 117.906 118.700 -0.130 0.000 2.800 347 N HA -0.135 4.565 4.740 -0.067 0.000 0.250 347 N C -0.827 174.613 175.510 -0.117 0.000 1.078 347 N CA 0.652 53.640 53.050 -0.103 0.000 0.804 347 N CB -1.291 37.144 38.487 -0.086 0.000 1.135 347 N HN 0.183 nan 8.380 nan 0.000 0.565 348 V N 1.391 121.193 119.914 -0.186 0.000 2.487 348 V HA 0.489 4.569 4.120 -0.067 0.000 0.298 348 V C -0.281 175.715 176.094 -0.163 0.000 1.028 348 V CA -0.585 61.655 62.300 -0.100 0.000 0.860 348 V CB 1.434 33.203 31.823 -0.091 0.000 0.991 348 V HN 0.050 nan 8.190 nan 0.000 0.427 349 Y N 2.159 122.420 120.300 -0.065 0.000 2.549 349 Y HA 0.847 5.357 4.550 -0.067 0.000 0.339 349 Y C 0.378 176.262 175.900 -0.026 0.000 1.053 349 Y CA -0.681 57.401 58.100 -0.030 0.000 1.105 349 Y CB 2.176 40.616 38.460 -0.033 0.000 1.258 349 Y HN 0.717 nan 8.280 nan 0.000 0.478 350 A N 1.242 124.160 122.820 0.163 0.000 2.435 350 A HA 0.921 5.201 4.320 -0.067 0.000 0.304 350 A C -1.251 176.403 177.584 0.116 0.000 1.064 350 A CA -0.570 51.529 52.037 0.105 0.000 0.727 350 A CB 1.235 20.268 19.000 0.056 0.000 1.284 350 A HN 0.915 nan 8.150 nan 0.000 0.415 351 V N -1.596 118.377 119.914 0.097 0.000 3.202 351 V HA 0.995 5.075 4.120 -0.067 0.000 0.306 351 V C 0.584 176.713 176.094 0.060 0.000 1.283 351 V CA 0.001 62.357 62.300 0.094 0.000 1.065 351 V CB 0.718 32.613 31.823 0.120 0.000 1.079 351 V HN 2.894 nan 8.190 nan 0.000 0.448 352 G N 0.926 109.745 108.800 0.032 0.000 2.562 352 G HA2 -0.215 3.705 3.960 -0.067 0.000 0.250 352 G HA3 -0.215 3.705 3.960 -0.067 0.000 0.250 352 G C 0.091 174.983 174.900 -0.014 0.000 1.269 352 G CA 0.802 45.901 45.100 -0.002 0.000 0.919 352 G HN 1.094 nan 8.290 nan 0.000 0.574 353 D N -0.178 120.216 120.400 -0.010 0.000 2.310 353 D HA 0.015 4.615 4.640 -0.067 0.000 0.212 353 D C 2.471 178.774 176.300 0.005 0.000 0.965 353 D CA 1.013 55.007 54.000 -0.010 0.000 0.879 353 D CB -0.063 40.741 40.800 0.008 0.000 0.921 353 D HN 0.374 nan 8.370 nan 0.000 0.510 354 L N 0.906 122.139 121.223 0.017 0.000 2.191 354 L HA -0.064 4.236 4.340 -0.067 0.000 0.212 354 L C 1.725 178.603 176.870 0.013 0.000 1.103 354 L CA 1.268 56.119 54.840 0.020 0.000 0.769 354 L CB -0.329 41.747 42.059 0.029 0.000 0.908 354 L HN 0.132 nan 8.230 nan 0.000 0.438 355 I N -3.301 117.275 120.570 0.010 0.000 3.875 355 I HA 0.530 4.660 4.170 -0.067 0.000 0.329 355 I C 1.028 177.139 176.117 -0.010 0.000 1.295 355 I CA 0.139 61.441 61.300 0.005 0.000 1.129 355 I CB -0.742 37.267 38.000 0.015 0.000 1.008 355 I HN 0.231 nan 8.210 nan 0.000 0.413 356 G N 0.928 109.720 108.800 -0.014 0.000 2.587 356 G HA2 -0.077 3.843 3.960 -0.067 0.000 0.212 356 G HA3 -0.077 3.843 3.960 -0.067 0.000 0.212 356 G C 0.064 174.942 174.900 -0.037 0.000 1.327 356 G CA -0.560 44.528 45.100 -0.019 0.000 0.898 356 G HN 0.750 nan 8.290 nan 0.000 0.551 357 G N 0.706 109.489 108.800 -0.029 0.000 2.503 357 G HA2 0.653 4.573 3.960 -0.067 0.000 0.257 357 G HA3 0.653 4.573 3.960 -0.067 0.000 0.257 357 G C -1.660 173.211 174.900 -0.048 0.000 1.214 357 G CA 0.085 45.164 45.100 -0.034 0.000 0.839 357 G HN 0.729 nan 8.290 nan 0.000 0.559 358 P HA 0.209 nan 4.420 nan 0.000 0.281 358 P C -0.216 176.960 177.300 -0.205 0.000 1.252 358 P CA -0.221 62.811 63.100 -0.114 0.000 0.778 358 P CB 1.019 32.621 31.700 -0.164 0.000 0.895 359 M N 2.978 122.497 119.600 -0.134 0.000 2.974 359 M HA 0.173 4.613 4.480 -0.067 0.000 0.301 359 M C 0.256 176.449 176.300 -0.179 0.000 1.409 359 M CA 0.429 55.646 55.300 -0.140 0.000 1.515 359 M CB -0.102 32.456 32.600 -0.070 0.000 1.163 359 M HN 0.227 nan 8.290 nan 0.000 0.520 360 E N 1.208 121.211 120.200 -0.329 0.000 2.392 360 E HA 0.379 4.690 4.350 -0.067 0.000 0.269 360 E C 0.460 176.838 176.600 -0.369 0.000 0.924 360 E CA -0.671 55.524 56.400 -0.342 0.000 0.784 360 E CB 1.594 30.989 29.700 -0.507 0.000 1.292 360 E HN 0.417 nan 8.360 nan 0.000 0.447 361 M N 0.433 119.919 119.600 -0.191 0.000 2.117 361 M HA -0.081 4.359 4.480 -0.067 0.000 0.262 361 M C 2.135 178.299 176.300 -0.227 0.000 1.065 361 M CA 1.513 56.715 55.300 -0.162 0.000 1.114 361 M CB -1.087 31.479 32.600 -0.056 0.000 1.361 361 M HN 0.588 nan 8.290 nan 0.000 0.408 362 F N 0.732 120.609 119.950 -0.121 0.000 2.126 362 F HA -0.156 4.331 4.527 -0.068 0.000 0.299 362 F C 2.218 177.936 175.800 -0.137 0.000 1.096 362 F CA 1.382 59.298 58.000 -0.141 0.000 1.255 362 F CB -1.091 37.853 39.000 -0.094 0.000 0.997 362 F HN -0.038 nan 8.300 nan 0.000 0.479 363 K N 1.568 121.362 120.400 -1.010 0.000 2.025 363 K HA -0.023 4.257 4.320 -0.067 0.000 0.207 363 K C 2.312 178.755 176.600 -0.263 0.000 1.049 363 K CA 1.426 57.376 56.287 -0.561 0.000 0.933 363 K CB -0.900 31.142 32.500 -0.763 0.000 0.714 363 K HN 0.406 nan 8.250 nan 0.000 0.438 364 A N 1.365 124.019 122.820 -0.277 0.000 1.877 364 A HA -0.165 4.115 4.320 -0.067 0.000 0.216 364 A C 2.290 179.788 177.584 -0.144 0.000 1.186 364 A CA 1.662 53.607 52.037 -0.154 0.000 0.620 364 A CB -0.430 18.497 19.000 -0.123 0.000 0.822 364 A HN 0.362 nan 8.150 nan 0.000 0.443 365 R N -0.379 119.971 120.500 -0.250 0.000 2.075 365 R HA -0.058 4.242 4.340 -0.067 0.000 0.232 365 R C 2.287 178.496 176.300 -0.153 0.000 1.126 365 R CA 1.633 57.544 56.100 -0.315 0.000 0.963 365 R CB -0.253 29.546 30.300 -0.835 0.000 0.858 365 R HN 0.486 nan 8.270 nan 0.000 0.435 366 K N 0.315 120.595 120.400 -0.200 0.000 2.025 366 K HA -0.100 4.180 4.320 -0.067 0.000 0.207 366 K C 2.352 178.747 176.600 -0.341 0.000 1.049 366 K CA 1.748 57.880 56.287 -0.259 0.000 0.933 366 K CB -0.104 32.116 32.500 -0.467 0.000 0.714 366 K HN 0.183 nan 8.250 nan 0.000 0.438 367 S N 0.537 116.031 115.700 -0.343 0.000 2.368 367 S HA -0.129 4.301 4.470 -0.067 0.000 0.225 367 S C 2.283 176.903 174.600 0.033 0.000 1.030 367 S CA 1.226 59.358 58.200 -0.114 0.000 0.999 367 S CB -1.077 62.179 63.200 0.095 0.000 0.844 367 S HN 0.378 nan 8.310 nan 0.000 0.459 368 G N 0.863 109.690 108.800 0.045 0.000 2.529 368 G HA2 -0.265 3.655 3.960 -0.067 0.000 0.219 368 G HA3 -0.265 3.655 3.960 -0.067 0.000 0.219 368 G C 1.597 176.577 174.900 0.132 0.000 1.177 368 G CA 1.260 46.440 45.100 0.133 0.000 0.773 368 G HN 0.654 nan 8.290 nan 0.000 0.573 369 C N -0.878 118.460 119.300 0.063 0.000 2.457 369 C HA 0.088 4.508 4.460 -0.067 0.000 0.278 369 C C 2.491 177.372 174.990 -0.181 0.000 1.309 369 C CA 0.344 59.306 59.018 -0.094 0.000 1.735 369 C CB -1.169 26.403 27.740 -0.280 0.000 1.992 369 C HN 0.503 nan 8.230 nan 0.000 0.493 370 Y N 1.675 121.834 120.300 -0.234 0.000 2.242 370 Y HA -0.079 4.431 4.550 -0.066 0.000 0.291 370 Y C 2.663 178.524 175.900 -0.065 0.000 1.137 370 Y CA 1.390 59.398 58.100 -0.153 0.000 1.181 370 Y CB -0.915 37.468 38.460 -0.127 0.000 0.989 370 Y HN 0.271 nan 8.280 nan 0.000 0.527 371 A N -0.104 122.766 122.820 0.084 0.000 1.930 371 A HA -0.093 4.187 4.320 -0.067 0.000 0.217 371 A C 2.457 179.875 177.584 -0.276 0.000 1.175 371 A CA 1.640 53.610 52.037 -0.112 0.000 0.627 371 A CB -1.180 17.758 19.000 -0.102 0.000 0.815 371 A HN 0.383 nan 8.150 nan 0.000 0.443 372 A N -0.003 122.773 122.820 -0.073 0.000 1.902 372 A HA -0.185 4.095 4.320 -0.067 0.000 0.217 372 A C 2.246 179.820 177.584 -0.016 0.000 1.181 372 A CA 1.662 53.706 52.037 0.011 0.000 0.623 372 A CB -0.453 18.669 19.000 0.203 0.000 0.818 372 A HN 0.559 nan 8.150 nan 0.000 0.443 373 R N -0.431 120.041 120.500 -0.047 0.000 2.075 373 R HA -0.116 4.185 4.340 -0.067 0.000 0.232 373 R C 2.069 178.354 176.300 -0.025 0.000 1.126 373 R CA 1.704 57.785 56.100 -0.031 0.000 0.963 373 R CB -0.473 29.737 30.300 -0.149 0.000 0.858 373 R HN 0.683 nan 8.270 nan 0.000 0.435 374 N N -0.073 118.609 118.700 -0.031 0.000 2.069 374 N HA -0.156 4.544 4.740 -0.067 0.000 0.191 374 N C 1.712 177.207 175.510 -0.026 0.000 1.031 374 N CA 1.245 54.302 53.050 0.012 0.000 0.852 374 N CB -0.104 38.470 38.487 0.146 0.000 1.018 374 N HN -0.066 nan 8.380 nan 0.000 0.423 375 V N 0.963 120.759 119.914 -0.196 0.000 2.380 375 V HA -0.222 3.858 4.120 -0.067 0.000 0.251 375 V C 1.763 177.845 176.094 -0.021 0.000 1.063 375 V CA 1.361 63.578 62.300 -0.138 0.000 1.055 375 V CB -0.329 31.346 31.823 -0.247 0.000 0.657 375 V HN 0.442 nan 8.190 nan 0.000 0.455 376 M N -0.828 118.765 119.600 -0.011 0.000 2.628 376 M HA 0.232 4.672 4.480 -0.067 0.000 0.232 376 M C 1.694 178.006 176.300 0.020 0.000 1.128 376 M CA 1.037 56.349 55.300 0.020 0.000 1.040 376 M CB -0.654 31.971 32.600 0.040 0.000 1.608 376 M HN 0.554 nan 8.290 nan 0.000 0.507 377 G N 0.483 109.292 108.800 0.016 0.000 2.213 377 G HA2 -0.228 3.692 3.960 -0.067 0.000 0.226 377 G HA3 -0.228 3.692 3.960 -0.067 0.000 0.226 377 G C 0.220 175.121 174.900 0.002 0.000 0.992 377 G CA 0.081 45.188 45.100 0.011 0.000 0.632 377 G HN 0.505 nan 8.290 nan 0.000 0.511 378 E N 1.424 121.628 120.200 0.007 0.000 1.932 378 E HA 0.320 4.630 4.350 -0.067 0.000 0.275 378 E C 0.450 177.051 176.600 0.002 0.000 1.159 378 E CA -0.501 55.903 56.400 0.006 0.000 0.905 378 E CB 0.005 29.712 29.700 0.013 0.000 1.059 378 E HN 0.302 nan 8.360 nan 0.000 0.400 379 K N 6.023 126.412 120.400 -0.018 0.000 2.307 379 K HA 0.090 4.371 4.320 -0.067 0.000 0.285 379 K C -0.636 176.013 176.600 0.081 0.000 1.073 379 K CA 0.081 56.332 56.287 -0.060 0.000 0.996 379 K CB 0.081 32.486 32.500 -0.158 0.000 0.994 379 K HN 0.571 nan 8.250 nan 0.000 0.452 380 I N 3.025 123.729 120.570 0.223 0.000 2.533 380 I HA 0.204 4.334 4.170 -0.067 0.000 0.290 380 I C -0.696 175.772 176.117 0.585 0.000 1.056 380 I CA -0.415 61.089 61.300 0.340 0.000 1.057 380 I CB 1.951 40.034 38.000 0.139 0.000 1.240 380 I HN 0.616 nan 8.210 nan 0.000 0.423 381 S N 6.128 122.112 115.700 0.474 0.000 2.578 381 S HA 0.523 4.953 4.470 -0.067 0.000 0.283 381 S C -1.003 173.756 174.600 0.264 0.000 1.195 381 S CA -0.438 57.893 58.200 0.218 0.000 1.050 381 S CB 1.536 64.746 63.200 0.017 0.000 1.012 381 S HN 0.600 nan 8.310 nan 0.000 0.511 382 Y N 1.943 122.206 120.300 -0.062 0.000 2.333 382 Y HA 0.479 4.989 4.550 -0.067 0.000 0.324 382 Y C -0.806 174.998 175.900 -0.161 0.000 1.033 382 Y CA -0.721 57.245 58.100 -0.225 0.000 1.224 382 Y CB 1.463 39.615 38.460 -0.512 0.000 1.120 382 Y HN 0.975 nan 8.280 nan 0.000 0.457 383 T N 5.018 119.284 114.554 -0.481 0.000 2.934 383 T HA 0.522 4.832 4.350 -0.067 0.000 0.328 383 T C -3.021 171.367 174.700 -0.520 0.000 1.068 383 T CA -2.140 59.664 62.100 -0.494 0.000 1.018 383 T CB 1.098 69.832 68.868 -0.223 0.000 1.009 383 T HN 0.411 nan 8.240 nan 0.000 0.471 384 P HA 0.365 nan 4.420 nan 0.000 0.266 384 P C -0.482 176.869 177.300 0.084 0.000 1.215 384 P CA -0.124 62.818 63.100 -0.263 0.000 0.763 384 P CB 0.486 32.080 31.700 -0.177 0.000 0.806 385 K N 2.415 122.927 120.400 0.187 0.000 2.556 385 K HA 0.233 4.513 4.320 -0.067 0.000 0.274 385 K C -0.766 175.891 176.600 0.095 0.000 0.966 385 K CA -0.700 55.680 56.287 0.157 0.000 0.865 385 K CB 1.302 33.822 32.500 0.033 0.000 1.444 385 K HN 0.302 nan 8.250 nan 0.000 0.433 386 N N 1.594 120.230 118.700 -0.106 0.000 2.696 386 N HA -0.234 4.466 4.740 -0.067 0.000 0.256 386 N C -1.344 174.109 175.510 -0.095 0.000 1.031 386 N CA 1.227 54.192 53.050 -0.141 0.000 0.730 386 N CB -1.627 36.822 38.487 -0.063 0.000 0.894 386 N HN 0.466 nan 8.380 nan 0.000 0.544 387 Y N -1.464 118.784 120.300 -0.086 0.000 2.487 387 Y HA 0.878 5.388 4.550 -0.066 0.000 0.337 387 Y C -2.299 173.522 175.900 -0.132 0.000 1.076 387 Y CA -2.596 55.375 58.100 -0.215 0.000 1.115 387 Y CB 0.625 38.821 38.460 -0.441 0.000 1.235 387 Y HN -0.082 nan 8.280 nan 0.000 0.468 388 P HA 0.358 nan 4.420 nan 0.000 0.278 388 P C -1.237 176.108 177.300 0.076 0.000 1.266 388 P CA 0.007 63.130 63.100 0.038 0.000 0.807 388 P CB 1.698 33.438 31.700 0.065 0.000 1.094 389 D N -1.223 119.099 120.400 -0.130 0.000 2.599 389 D HA 0.642 5.242 4.640 -0.067 0.000 0.252 389 D C -1.632 174.235 176.300 -0.722 0.000 1.232 389 D CA -0.307 53.529 54.000 -0.274 0.000 0.819 389 D CB 1.530 42.237 40.800 -0.155 0.000 1.401 389 D HN 0.343 nan 8.370 nan 0.000 0.429 390 F N 0.174 119.741 119.950 -0.639 0.000 2.693 390 F HA 0.767 5.252 4.527 -0.070 0.000 0.309 390 F C -2.238 173.478 175.800 -0.140 0.000 1.129 390 F CA -1.079 56.625 58.000 -0.492 0.000 0.948 390 F CB 0.667 39.465 39.000 -0.338 0.000 1.315 390 F HN 0.313 nan 8.300 nan 0.000 0.447 391 L N -0.311 120.877 121.223 -0.058 0.000 2.568 391 L HA 0.665 4.965 4.340 -0.067 0.000 0.257 391 L C -1.719 175.153 176.870 0.004 0.000 1.024 391 L CA -0.872 53.907 54.840 -0.103 0.000 0.854 391 L CB 1.973 44.059 42.059 0.045 0.000 1.460 391 L HN 0.761 nan 8.230 nan 0.000 0.409 392 H N -0.012 119.155 119.070 0.161 0.000 2.457 392 H HA 0.635 5.151 4.556 -0.067 0.000 0.335 392 H C -0.387 174.984 175.328 0.072 0.000 1.115 392 H CA 0.174 56.314 56.048 0.154 0.000 1.219 392 H CB 2.193 32.037 29.762 0.135 0.000 1.471 392 H HN 0.995 nan 8.280 nan 0.000 0.491 393 T N -1.219 113.462 114.554 0.212 0.000 2.235 393 T HA 0.062 4.372 4.350 -0.067 0.000 0.194 393 T C 1.166 175.841 174.700 -0.041 0.000 0.754 393 T CA -0.322 61.822 62.100 0.074 0.000 1.547 393 T CB 0.144 69.105 68.868 0.154 0.000 3.195 393 T HN 0.660 nan 8.240 nan 0.000 0.408 394 H N -0.426 118.694 119.070 0.082 0.000 2.548 394 H HA 0.293 4.807 4.556 -0.070 0.000 0.265 394 H C -0.227 175.085 175.328 -0.028 0.000 0.969 394 H CA 0.219 56.263 56.048 -0.008 0.000 1.155 394 H CB 0.094 29.770 29.762 -0.144 0.000 1.394 394 H HN 0.389 nan 8.280 nan 0.000 0.570 395 Y N 1.140 121.577 120.300 0.229 0.000 2.621 395 Y HA 0.231 4.745 4.550 -0.058 0.000 0.334 395 Y C 0.404 176.370 175.900 0.110 0.000 1.074 395 Y CA -1.160 56.956 58.100 0.027 0.000 1.149 395 Y CB 1.384 39.793 38.460 -0.086 0.000 1.302 395 Y HN -0.072 nan 8.280 nan 0.000 0.501 396 E N 0.899 121.214 120.200 0.193 0.000 2.289 396 E HA 0.412 4.723 4.350 -0.067 0.000 0.278 396 E C -1.362 175.308 176.600 0.116 0.000 1.032 396 E CA -0.450 56.041 56.400 0.152 0.000 0.854 396 E CB 1.237 31.014 29.700 0.128 0.000 1.046 396 E HN 0.184 nan 8.360 nan 0.000 0.409 397 V N 2.895 122.886 119.914 0.127 0.000 2.407 397 V HA 0.282 4.362 4.120 -0.067 0.000 0.291 397 V C -0.473 175.709 176.094 0.146 0.000 1.018 397 V CA -0.635 61.780 62.300 0.192 0.000 0.842 397 V CB 1.558 33.550 31.823 0.283 0.000 0.996 397 V HN 0.590 nan 8.190 nan 0.000 0.426 398 S N 5.435 121.118 115.700 -0.029 0.000 2.482 398 S HA 0.933 5.363 4.470 -0.067 0.000 0.303 398 S C -0.804 173.649 174.600 -0.245 0.000 1.091 398 S CA -0.518 57.370 58.200 -0.520 0.000 1.057 398 S CB 1.394 63.803 63.200 -1.318 0.000 1.031 398 S HN 0.653 nan 8.310 nan 0.000 0.485 399 F N 0.907 120.848 119.950 -0.016 0.000 2.641 399 F HA 0.834 5.324 4.527 -0.061 0.000 0.308 399 F C -1.457 174.487 175.800 0.240 0.000 1.105 399 F CA -1.456 56.675 58.000 0.218 0.000 0.964 399 F CB 0.773 39.902 39.000 0.214 0.000 1.294 399 F HN 0.462 nan 8.300 nan 0.000 0.442 400 L N 0.375 121.750 121.223 0.253 0.000 2.465 400 L HA 1.079 5.379 4.340 -0.067 0.000 0.257 400 L C 0.102 176.957 176.870 -0.025 0.000 0.988 400 L CA -0.119 54.767 54.840 0.077 0.000 0.827 400 L CB 1.498 43.555 42.059 -0.004 0.000 1.397 400 L HN 1.737 nan 8.230 nan 0.000 0.410 401 G N 0.930 109.714 108.800 -0.026 0.000 2.569 401 G HA2 -0.198 3.722 3.960 -0.067 0.000 0.259 401 G HA3 -0.198 3.722 3.960 -0.067 0.000 0.259 401 G C -0.276 174.647 174.900 0.039 0.000 1.263 401 G CA 0.190 45.267 45.100 -0.039 0.000 0.928 401 G HN 0.889 nan 8.290 nan 0.000 0.572 402 M N 1.495 121.117 119.600 0.037 0.000 2.277 402 M HA 0.516 4.956 4.480 -0.067 0.000 0.350 402 M C 1.233 177.661 176.300 0.213 0.000 1.180 402 M CA 0.231 55.577 55.300 0.078 0.000 1.103 402 M CB 1.345 33.938 32.600 -0.011 0.000 1.577 402 M HN 0.944 nan 8.290 nan 0.000 0.459 403 G N 0.602 109.482 108.800 0.132 0.000 2.616 403 G HA2 0.086 4.006 3.960 -0.067 0.000 0.268 403 G HA3 0.086 4.006 3.960 -0.067 0.000 0.268 403 G C 0.460 175.350 174.900 -0.016 0.000 1.213 403 G CA -0.317 44.772 45.100 -0.018 0.000 0.926 403 G HN 0.940 nan 8.290 nan 0.000 0.523 404 E N -0.446 119.716 120.200 -0.063 0.000 2.047 404 E HA -0.140 4.170 4.350 -0.067 0.000 0.191 404 E C 2.116 178.710 176.600 -0.010 0.000 0.987 404 E CA 1.501 57.888 56.400 -0.022 0.000 0.799 404 E CB 0.036 29.723 29.700 -0.021 0.000 0.752 404 E HN 0.573 nan 8.360 nan 0.000 0.449 405 E N 0.843 121.031 120.200 -0.020 0.000 2.072 405 E HA -0.185 4.125 4.350 -0.067 0.000 0.191 405 E C 1.877 178.478 176.600 0.002 0.000 0.985 405 E CA 1.160 57.555 56.400 -0.009 0.000 0.801 405 E CB -0.152 29.537 29.700 -0.018 0.000 0.750 405 E HN 0.337 nan 8.360 nan 0.000 0.452 406 E N 0.389 120.589 120.200 -0.000 0.000 2.049 406 E HA -0.282 4.028 4.350 -0.067 0.000 0.198 406 E C 1.985 178.607 176.600 0.037 0.000 1.007 406 E CA 1.326 57.734 56.400 0.014 0.000 0.809 406 E CB -0.137 29.571 29.700 0.012 0.000 0.749 406 E HN 0.274 nan 8.360 nan 0.000 0.450 407 A N 1.161 124.001 122.820 0.032 0.000 1.902 407 A HA -0.173 4.107 4.320 -0.067 0.000 0.217 407 A C 2.142 179.792 177.584 0.109 0.000 1.181 407 A CA 1.478 53.548 52.037 0.056 0.000 0.623 407 A CB -0.429 18.560 19.000 -0.018 0.000 0.818 407 A HN 0.194 nan 8.150 nan 0.000 0.443 408 R N -0.520 120.018 120.500 0.063 0.000 2.075 408 R HA -0.018 4.282 4.340 -0.067 0.000 0.232 408 R C 2.437 178.764 176.300 0.044 0.000 1.126 408 R CA 1.121 57.254 56.100 0.056 0.000 0.963 408 R CB -0.491 29.828 30.300 0.032 0.000 0.858 408 R HN 0.490 nan 8.270 nan 0.000 0.435 409 A N 1.551 124.391 122.820 0.035 0.000 1.972 409 A HA -0.041 4.239 4.320 -0.067 0.000 0.219 409 A C 2.190 179.792 177.584 0.029 0.000 1.169 409 A CA 1.520 53.571 52.037 0.023 0.000 0.635 409 A CB -0.373 18.637 19.000 0.016 0.000 0.810 409 A HN 0.365 nan 8.150 nan 0.000 0.446 410 A N -1.488 121.367 122.820 0.058 0.000 2.252 410 A HA 0.402 4.682 4.320 -0.067 0.000 0.207 410 A C 1.708 179.303 177.584 0.018 0.000 1.194 410 A CA 1.130 53.208 52.037 0.068 0.000 0.809 410 A CB -1.183 17.906 19.000 0.147 0.000 0.814 410 A HN 1.889 nan 8.150 nan 0.000 0.482 411 G N -1.190 107.612 108.800 0.004 0.000 2.143 411 G HA2 -0.263 3.657 3.960 -0.067 0.000 0.248 411 G HA3 -0.263 3.657 3.960 -0.067 0.000 0.248 411 G C -0.100 174.726 174.900 -0.122 0.000 0.991 411 G CA 0.468 45.532 45.100 -0.060 0.000 0.689 411 G HN 0.770 nan 8.290 nan 0.000 0.522 412 H N 0.419 119.487 119.070 -0.004 0.000 2.604 412 H HA 0.469 4.985 4.556 -0.066 0.000 0.306 412 H C 0.438 175.763 175.328 -0.004 0.000 1.075 412 H CA -0.164 55.882 56.048 -0.004 0.000 1.357 412 H CB 1.031 30.791 29.762 -0.004 0.000 1.426 412 H HN 0.414 nan 8.280 nan 0.000 0.470 413 E N 4.765 125.021 120.200 0.094 0.000 2.351 413 E HA 0.191 4.501 4.350 -0.067 0.000 0.266 413 E C -0.572 176.069 176.600 0.068 0.000 1.031 413 E CA -0.268 56.169 56.400 0.061 0.000 0.911 413 E CB 0.334 30.054 29.700 0.034 0.000 0.986 413 E HN 0.607 nan 8.360 nan 0.000 0.446 414 I N 1.459 122.057 120.570 0.045 0.000 3.074 414 I HA 0.644 4.774 4.170 -0.067 0.000 0.310 414 I C -0.762 175.363 176.117 0.013 0.000 1.153 414 I CA -1.222 60.094 61.300 0.027 0.000 0.993 414 I CB 1.889 39.901 38.000 0.018 0.000 1.237 414 I HN 0.264 nan 8.210 nan 0.000 0.443 415 V N -0.012 119.902 119.914 0.001 0.000 3.074 415 V HA 0.921 5.001 4.120 -0.067 0.000 0.314 415 V C -0.174 175.914 176.094 -0.010 0.000 1.117 415 V CA -0.240 62.059 62.300 -0.002 0.000 1.014 415 V CB 1.504 33.326 31.823 -0.002 0.000 1.057 415 V HN 1.020 nan 8.190 nan 0.000 0.438 416 T N 0.027 114.577 114.554 -0.007 0.000 2.876 416 T HA 0.809 5.119 4.350 -0.067 0.000 0.289 416 T C -0.751 173.941 174.700 -0.013 0.000 1.014 416 T CA -0.484 61.608 62.100 -0.013 0.000 0.986 416 T CB 1.581 70.449 68.868 -0.001 0.000 1.021 416 T HN 0.739 nan 8.240 nan 0.000 0.458 417 I N 2.886 123.441 120.570 -0.025 0.000 2.410 417 I HA 0.528 4.658 4.170 -0.067 0.000 0.286 417 I C -0.154 175.965 176.117 0.005 0.000 1.009 417 I CA -0.791 60.508 61.300 -0.002 0.000 1.111 417 I CB 1.653 39.658 38.000 0.009 0.000 1.262 417 I HN 0.848 nan 8.210 nan 0.000 0.443 418 K N 5.433 125.832 120.400 -0.003 0.000 2.430 418 K HA 0.895 5.175 4.320 -0.067 0.000 0.268 418 K C -1.469 175.095 176.600 -0.061 0.000 1.043 418 K CA -1.061 55.184 56.287 -0.070 0.000 0.899 418 K CB 2.465 34.865 32.500 -0.167 0.000 1.472 418 K HN 0.304 nan 8.250 nan 0.000 0.451 419 M N 1.042 120.537 119.600 -0.175 0.000 2.294 419 M HA 0.408 4.848 4.480 -0.067 0.000 0.280 419 M C -2.916 173.244 176.300 -0.234 0.000 1.085 419 M CA -2.045 53.197 55.300 -0.097 0.000 0.969 419 M CB 2.077 34.713 32.600 0.061 0.000 1.770 419 M HN 0.516 nan 8.290 nan 0.000 0.485 420 P HA 0.431 nan 4.420 nan 0.000 0.274 420 P C -2.708 174.602 177.300 0.017 0.000 1.237 420 P CA -0.815 62.291 63.100 0.010 0.000 0.793 420 P CB -0.380 31.359 31.700 0.065 0.000 0.977 421 P HA 0.077 nan 4.420 nan 0.000 0.272 421 P C -0.648 176.682 177.300 0.050 0.000 1.240 421 P CA 0.072 63.190 63.100 0.030 0.000 0.791 421 P CB 0.402 32.117 31.700 0.025 0.000 0.978 422 D N 0.993 121.423 120.400 0.049 0.000 2.359 422 D HA 0.214 4.814 4.640 -0.067 0.000 0.250 422 D C 0.662 176.985 176.300 0.038 0.000 1.264 422 D CA 0.646 54.678 54.000 0.053 0.000 0.911 422 D CB -0.097 40.731 40.800 0.048 0.000 1.056 422 D HN 0.388 nan 8.370 nan 0.000 0.499 423 T N -1.807 112.771 114.554 0.039 0.000 2.841 423 T HA 0.255 4.565 4.350 -0.067 0.000 0.296 423 T C 1.118 175.835 174.700 0.028 0.000 1.166 423 T CA -0.870 61.248 62.100 0.029 0.000 1.007 423 T CB 1.576 70.460 68.868 0.027 0.000 1.253 423 T HN 0.256 nan 8.240 nan 0.000 0.511 424 E N 0.901 121.114 120.200 0.020 0.000 2.333 424 E HA -0.189 4.121 4.350 -0.067 0.000 0.198 424 E C 1.108 177.719 176.600 0.018 0.000 1.007 424 E CA 1.414 57.824 56.400 0.016 0.000 0.845 424 E CB -0.670 29.036 29.700 0.011 0.000 0.766 424 E HN 0.745 nan 8.360 nan 0.000 0.507 425 N N 0.855 119.568 118.700 0.023 0.000 2.515 425 N HA 0.057 4.757 4.740 -0.067 0.000 0.185 425 N C 1.121 176.655 175.510 0.040 0.000 1.109 425 N CA 0.106 53.172 53.050 0.027 0.000 0.903 425 N CB 0.234 38.738 38.487 0.028 0.000 0.969 425 N HN 0.359 nan 8.380 nan 0.000 0.450 426 G N 1.925 110.753 108.800 0.046 0.000 2.652 426 G HA2 -0.369 3.551 3.960 -0.067 0.000 0.318 426 G HA3 -0.369 3.551 3.960 -0.067 0.000 0.318 426 G C 0.630 175.586 174.900 0.094 0.000 1.295 426 G CA 0.370 45.509 45.100 0.066 0.000 0.999 426 G HN 0.216 nan 8.290 nan 0.000 0.548 427 L N 1.634 122.930 121.223 0.123 0.000 2.552 427 L HA 0.102 4.402 4.340 -0.067 0.000 0.227 427 L C 1.265 178.243 176.870 0.179 0.000 1.146 427 L CA 0.416 55.365 54.840 0.181 0.000 0.858 427 L CB -0.343 41.883 42.059 0.278 0.000 0.969 427 L HN 0.349 nan 8.230 nan 0.000 0.451 428 N N 1.428 120.204 118.700 0.126 0.000 3.111 428 N HA 0.122 4.822 4.740 -0.067 0.000 0.302 428 N C -0.367 175.195 175.510 0.087 0.000 1.317 428 N CA 0.213 53.334 53.050 0.118 0.000 1.151 428 N CB 0.429 38.955 38.487 0.065 0.000 1.456 428 N HN 0.140 nan 8.380 nan 0.000 0.547 429 V N -4.196 115.772 119.914 0.089 0.000 3.114 429 V HA 0.721 4.801 4.120 -0.067 0.000 0.308 429 V C 0.588 176.712 176.094 0.052 0.000 1.168 429 V CA -1.139 61.192 62.300 0.052 0.000 1.015 429 V CB 1.537 33.386 31.823 0.043 0.000 1.050 429 V HN -0.025 nan 8.190 nan 0.000 0.433 430 A N 2.358 125.183 122.820 0.007 0.000 2.276 430 A HA 0.572 4.853 4.320 -0.067 0.000 0.212 430 A C 0.421 178.036 177.584 0.051 0.000 1.230 430 A CA 0.363 52.395 52.037 -0.009 0.000 0.844 430 A CB -0.905 18.001 19.000 -0.157 0.000 0.860 430 A HN 0.742 nan 8.150 nan 0.000 0.486 431 L N 0.003 121.265 121.223 0.066 0.000 2.301 431 L HA 0.437 4.737 4.340 -0.067 0.000 0.264 431 L C -2.313 174.612 176.870 0.092 0.000 1.016 431 L CA -2.728 52.168 54.840 0.093 0.000 0.821 431 L CB 2.432 44.525 42.059 0.056 0.000 1.346 431 L HN -0.027 nan 8.230 nan 0.000 0.429 432 P HA 0.237 nan 4.420 nan 0.000 0.272 432 P C -1.396 176.057 177.300 0.256 0.000 1.230 432 P CA -0.182 63.070 63.100 0.254 0.000 0.788 432 P CB 1.230 33.008 31.700 0.129 0.000 0.949 433 A N 0.831 123.874 122.820 0.371 0.000 2.540 433 A HA 0.670 4.951 4.320 -0.067 0.000 0.297 433 A C -0.451 177.256 177.584 0.205 0.000 1.056 433 A CA -0.107 52.076 52.037 0.245 0.000 0.700 433 A CB 0.938 20.067 19.000 0.215 0.000 1.280 433 A HN 0.749 nan 8.150 nan 0.000 0.398 434 S N 0.444 116.231 115.700 0.145 0.000 2.806 434 S HA 0.454 4.884 4.470 -0.067 0.000 0.294 434 S C -1.547 173.100 174.600 0.079 0.000 1.239 434 S CA -0.839 57.398 58.200 0.061 0.000 1.052 434 S CB 0.142 63.366 63.200 0.039 0.000 1.332 434 S HN 0.657 nan 8.310 nan 0.000 0.516 435 D N 1.899 122.329 120.400 0.049 0.000 2.487 435 D HA 0.230 4.830 4.640 -0.067 0.000 0.243 435 D C 0.325 176.692 176.300 0.113 0.000 1.154 435 D CA 0.396 54.424 54.000 0.048 0.000 0.876 435 D CB 0.141 40.955 40.800 0.024 0.000 1.161 435 D HN 0.549 nan 8.370 nan 0.000 0.478 436 R N 0.487 121.024 120.500 0.062 0.000 3.840 436 R HA -0.164 4.136 4.340 -0.067 0.000 0.464 436 R C 1.113 177.527 176.300 0.191 0.000 0.986 436 R CA 1.533 57.650 56.100 0.028 0.000 1.305 436 R CB -2.899 27.312 30.300 -0.148 0.000 1.950 436 R HN 0.669 nan 8.270 nan 0.000 0.526 437 T N -4.085 110.626 114.554 0.261 0.000 3.043 437 T HA 0.272 4.582 4.350 -0.067 0.000 0.272 437 T C 1.573 176.415 174.700 0.236 0.000 0.990 437 T CA -0.307 62.007 62.100 0.357 0.000 0.897 437 T CB 0.139 69.286 68.868 0.466 0.000 1.111 437 T HN -0.145 nan 8.240 nan 0.000 0.529 438 M N 1.471 121.144 119.600 0.122 0.000 2.086 438 M HA 0.200 4.640 4.480 -0.067 0.000 0.261 438 M C 2.095 178.463 176.300 0.112 0.000 1.067 438 M CA 1.188 56.560 55.300 0.119 0.000 1.116 438 M CB -1.493 31.097 32.600 -0.017 0.000 1.348 438 M HN 0.311 nan 8.290 nan 0.000 0.407 439 L N -1.254 119.921 121.223 -0.081 0.000 1.989 439 L HA -0.270 4.030 4.340 -0.067 0.000 0.211 439 L C 2.526 179.491 176.870 0.159 0.000 1.071 439 L CA 1.681 56.396 54.840 -0.208 0.000 0.749 439 L CB -1.024 40.645 42.059 -0.649 0.000 0.890 439 L HN 0.225 nan 8.230 nan 0.000 0.431 440 Y N -0.430 120.095 120.300 0.375 0.000 2.114 440 Y HA -0.334 4.184 4.550 -0.054 0.000 0.282 440 Y C 2.701 178.764 175.900 0.272 0.000 1.165 440 Y CA 0.648 58.959 58.100 0.352 0.000 1.148 440 Y CB -0.662 37.953 38.460 0.259 0.000 0.972 440 Y HN 0.201 nan 8.280 nan 0.000 0.504 441 A N 0.033 123.096 122.820 0.404 0.000 1.917 441 A HA -0.218 4.062 4.320 -0.067 0.000 0.219 441 A C 1.798 179.476 177.584 0.157 0.000 1.182 441 A CA 2.001 54.209 52.037 0.285 0.000 0.633 441 A CB -1.023 18.183 19.000 0.342 0.000 0.819 441 A HN 0.486 nan 8.150 nan 0.000 0.448 442 F N -0.354 119.682 119.950 0.143 0.000 2.656 442 F HA 0.271 4.759 4.527 -0.065 0.000 0.291 442 F C 1.799 177.697 175.800 0.163 0.000 1.122 442 F CA -0.093 57.976 58.000 0.114 0.000 1.427 442 F CB -0.398 38.629 39.000 0.046 0.000 1.125 442 F HN 0.231 nan 8.300 nan 0.000 0.583 443 G N 0.423 109.463 108.800 0.399 0.000 2.606 443 G HA2 0.092 4.012 3.960 -0.067 0.000 0.252 443 G HA3 0.092 4.012 3.960 -0.067 0.000 0.252 443 G C -0.439 174.641 174.900 0.300 0.000 1.206 443 G CA -0.586 44.793 45.100 0.465 0.000 0.861 443 G HN 0.058 nan 8.290 nan 0.000 0.561 444 K N 0.309 120.866 120.400 0.260 0.000 2.402 444 K HA 0.368 4.648 4.320 -0.067 0.000 0.285 444 K C 1.266 177.940 176.600 0.124 0.000 1.054 444 K CA 0.816 57.199 56.287 0.159 0.000 1.001 444 K CB -0.155 32.422 32.500 0.129 0.000 0.946 444 K HN 1.044 nan 8.250 nan 0.000 0.473 445 G N 2.982 111.853 108.800 0.119 0.000 2.155 445 G HA2 -0.310 3.610 3.960 -0.067 0.000 0.257 445 G HA3 -0.310 3.610 3.960 -0.067 0.000 0.257 445 G C 0.519 175.538 174.900 0.199 0.000 0.983 445 G CA 0.926 46.103 45.100 0.128 0.000 0.676 445 G HN 0.760 nan 8.290 nan 0.000 0.528 446 T N -3.506 111.150 114.554 0.168 0.000 3.054 446 T HA 0.637 4.947 4.350 -0.067 0.000 0.255 446 T C 2.194 176.934 174.700 0.067 0.000 1.035 446 T CA 1.098 63.247 62.100 0.081 0.000 0.941 446 T CB 0.640 69.592 68.868 0.140 0.000 1.026 446 T HN 1.232 nan 8.240 nan 0.000 0.533 447 A N 2.976 125.904 122.820 0.180 0.000 1.972 447 A HA -0.144 4.136 4.320 -0.067 0.000 0.219 447 A C 2.252 179.928 177.584 0.154 0.000 1.169 447 A CA 1.512 53.648 52.037 0.166 0.000 0.635 447 A CB -1.052 18.028 19.000 0.134 0.000 0.810 447 A HN 0.872 nan 8.150 nan 0.000 0.446 448 H N -0.924 118.214 119.070 0.113 0.000 2.518 448 H HA 0.009 4.517 4.556 -0.079 0.000 0.289 448 H C 1.465 176.909 175.328 0.193 0.000 1.051 448 H CA 1.396 57.528 56.048 0.140 0.000 1.280 448 H CB -0.675 29.140 29.762 0.090 0.000 1.380 448 H HN 0.538 nan 8.280 nan 0.000 0.566 449 M N 1.487 120.840 119.600 -0.412 0.000 2.618 449 M HA -0.007 4.433 4.480 -0.067 0.000 0.240 449 M C 1.944 178.290 176.300 0.076 0.000 1.123 449 M CA 0.779 55.921 55.300 -0.263 0.000 1.060 449 M CB 0.157 32.321 32.600 -0.728 0.000 1.535 449 M HN 0.313 nan 8.290 nan 0.000 0.507 450 S N -0.447 115.368 115.700 0.193 0.000 2.561 450 S HA 0.343 4.773 4.470 -0.067 0.000 0.225 450 S C 1.010 175.707 174.600 0.163 0.000 0.977 450 S CA 0.250 58.627 58.200 0.295 0.000 0.926 450 S CB -0.313 63.039 63.200 0.252 0.000 0.769 450 S HN 0.623 nan 8.310 nan 0.000 0.533 451 G N 0.127 108.940 108.800 0.021 0.000 2.353 451 G HA2 0.268 4.188 3.960 -0.067 0.000 0.615 451 G HA3 0.268 4.188 3.960 -0.067 0.000 0.615 451 G C -1.436 173.146 174.900 -0.530 0.000 1.280 451 G CA -0.580 44.347 45.100 -0.288 0.000 1.000 451 G HN 0.741 nan 8.290 nan 0.000 0.516 452 F N 0.970 120.439 119.950 -0.801 0.000 2.615 452 F HA 0.731 5.290 4.527 0.054 0.000 0.312 452 F C -0.596 174.963 175.800 -0.402 0.000 1.119 452 F CA -0.090 57.490 58.000 -0.701 0.000 0.979 452 F CB 1.926 40.272 39.000 -1.090 0.000 1.266 452 F HN 1.034 nan 8.300 nan 0.000 0.444 453 Q N 4.474 123.767 119.800 -0.845 0.000 2.482 453 Q HA 0.564 4.864 4.340 -0.067 0.000 0.286 453 Q C -2.186 173.623 176.000 -0.318 0.000 1.007 453 Q CA -1.294 54.301 55.803 -0.347 0.000 0.801 453 Q CB 3.257 31.970 28.738 -0.043 0.000 1.455 453 Q HN 0.703 nan 8.270 nan 0.000 0.398 454 K N 1.687 122.148 120.400 0.102 0.000 2.557 454 K HA 0.500 4.780 4.320 -0.067 0.000 0.257 454 K C -1.601 174.975 176.600 -0.040 0.000 0.933 454 K CA -0.690 55.611 56.287 0.023 0.000 0.820 454 K CB 1.863 34.368 32.500 0.009 0.000 1.330 454 K HN 0.800 nan 8.250 nan 0.000 0.432 455 I N 0.345 120.775 120.570 -0.234 0.000 2.562 455 I HA 0.611 4.741 4.170 -0.067 0.000 0.301 455 I C -0.745 175.292 176.117 -0.134 0.000 1.003 455 I CA -1.187 59.901 61.300 -0.355 0.000 1.127 455 I CB 1.985 39.596 38.000 -0.648 0.000 1.304 455 I HN 0.114 nan 8.210 nan 0.000 0.446 456 V N 6.021 125.878 119.914 -0.095 0.000 2.417 456 V HA 0.528 4.608 4.120 -0.067 0.000 0.291 456 V C -0.086 175.953 176.094 -0.092 0.000 1.024 456 V CA -0.351 61.918 62.300 -0.052 0.000 0.861 456 V CB 1.587 33.412 31.823 0.004 0.000 0.985 456 V HN 0.553 nan 8.190 nan 0.000 0.436 457 I N 3.208 123.735 120.570 -0.072 0.000 2.498 457 I HA 0.341 4.471 4.170 -0.067 0.000 0.290 457 I C -0.202 175.889 176.117 -0.043 0.000 1.032 457 I CA -0.491 60.767 61.300 -0.070 0.000 1.073 457 I CB 2.021 39.986 38.000 -0.059 0.000 1.251 457 I HN 0.549 nan 8.210 nan 0.000 0.426 458 D N 5.057 125.433 120.400 -0.041 0.000 2.382 458 D HA 0.098 4.698 4.640 -0.067 0.000 0.259 458 D C 0.949 177.261 176.300 0.019 0.000 1.224 458 D CA 0.185 54.193 54.000 0.014 0.000 0.894 458 D CB 1.667 42.496 40.800 0.049 0.000 1.127 458 D HN 0.750 nan 8.370 nan 0.000 0.487 459 A N 5.378 128.214 122.820 0.028 0.000 2.015 459 A HA -0.150 4.130 4.320 -0.067 0.000 0.219 459 A C 1.938 179.533 177.584 0.017 0.000 1.163 459 A CA 1.045 53.092 52.037 0.017 0.000 0.646 459 A CB 0.085 19.095 19.000 0.017 0.000 0.806 459 A HN 0.486 nan 8.150 nan 0.000 0.448 460 K N -0.886 119.530 120.400 0.026 0.000 2.190 460 K HA -0.006 4.274 4.320 -0.067 0.000 0.202 460 K C 2.136 178.747 176.600 0.019 0.000 1.045 460 K CA 1.675 57.974 56.287 0.020 0.000 0.976 460 K CB -1.037 31.475 32.500 0.019 0.000 0.849 460 K HN 0.612 nan 8.250 nan 0.000 0.468 461 T N -0.926 113.644 114.554 0.027 0.000 3.055 461 T HA 0.032 4.342 4.350 -0.067 0.000 0.265 461 T C 0.744 175.450 174.700 0.009 0.000 1.111 461 T CA 0.259 62.371 62.100 0.020 0.000 1.118 461 T CB -0.077 68.809 68.868 0.030 0.000 0.909 461 T HN 0.264 nan 8.240 nan 0.000 0.501 462 R N 0.194 120.698 120.500 0.006 0.000 3.989 462 R HA -0.127 4.173 4.340 -0.067 0.000 0.377 462 R C -0.430 175.859 176.300 -0.019 0.000 1.158 462 R CA 0.951 57.048 56.100 -0.006 0.000 1.035 462 R CB -1.968 28.329 30.300 -0.005 0.000 1.557 462 R HN 0.484 nan 8.270 nan 0.000 0.551 463 K N 1.271 121.659 120.400 -0.020 0.000 2.218 463 K HA 0.314 4.594 4.320 -0.067 0.000 0.276 463 K C 0.324 176.883 176.600 -0.069 0.000 1.022 463 K CA -0.410 55.854 56.287 -0.039 0.000 0.946 463 K CB 1.361 33.843 32.500 -0.029 0.000 1.000 463 K HN -0.167 nan 8.250 nan 0.000 0.468 464 V N 5.264 125.124 119.914 -0.089 0.000 2.479 464 V HA -0.021 4.059 4.120 -0.067 0.000 0.281 464 V C 1.251 177.262 176.094 -0.138 0.000 1.031 464 V CA 0.253 62.476 62.300 -0.129 0.000 1.038 464 V CB 0.204 31.928 31.823 -0.164 0.000 0.981 464 V HN 0.707 nan 8.190 nan 0.000 0.478 465 L N 4.001 125.134 121.223 -0.151 0.000 2.513 465 L HA 0.474 4.774 4.340 -0.067 0.000 0.222 465 L C 1.035 177.825 176.870 -0.133 0.000 1.096 465 L CA 0.653 55.392 54.840 -0.167 0.000 0.857 465 L CB 0.203 42.116 42.059 -0.243 0.000 1.026 465 L HN 0.810 nan 8.230 nan 0.000 0.469 466 G N -0.355 108.365 108.800 -0.134 0.000 2.667 466 G HA2 0.672 4.592 3.960 -0.067 0.000 0.294 466 G HA3 0.672 4.592 3.960 -0.067 0.000 0.294 466 G C -2.076 172.667 174.900 -0.260 0.000 1.467 466 G CA 0.080 45.101 45.100 -0.131 0.000 0.852 466 G HN 0.001 nan 8.290 nan 0.000 0.521 467 A N 1.238 123.769 122.820 -0.483 0.000 2.486 467 A HA 0.929 5.209 4.320 -0.067 0.000 0.300 467 A C -1.304 176.052 177.584 -0.380 0.000 1.048 467 A CA -0.739 51.038 52.037 -0.433 0.000 0.696 467 A CB 1.599 20.275 19.000 -0.540 0.000 1.278 467 A HN 0.885 nan 8.150 nan 0.000 0.405 468 H N 1.723 121.092 119.070 0.497 0.000 2.947 468 H HA 0.461 4.982 4.556 -0.058 0.000 0.354 468 H C -1.700 173.971 175.328 0.571 0.000 1.085 468 H CA -0.385 55.982 56.048 0.531 0.000 1.253 468 H CB 1.931 31.891 29.762 0.331 0.000 1.757 468 H HN 0.826 nan 8.280 nan 0.000 0.523 469 H N 1.935 121.227 119.070 0.369 0.000 2.954 469 H HA 0.384 4.906 4.556 -0.057 0.000 0.361 469 H C -1.822 173.537 175.328 0.053 0.000 1.122 469 H CA -0.462 55.688 56.048 0.171 0.000 1.217 469 H CB 1.936 31.752 29.762 0.091 0.000 1.776 469 H HN 0.367 nan 8.280 nan 0.000 0.533 470 V N 4.662 124.351 119.914 -0.375 0.000 2.531 470 V HA 0.697 4.777 4.120 -0.067 0.000 0.301 470 V C 0.581 176.323 176.094 -0.585 0.000 1.034 470 V CA 0.342 62.468 62.300 -0.290 0.000 0.865 470 V CB 1.077 32.808 31.823 -0.152 0.000 0.995 470 V HN 1.080 nan 8.190 nan 0.000 0.424 471 G N 3.903 112.504 108.800 -0.332 0.000 2.530 471 G HA2 0.199 4.119 3.960 -0.067 0.000 0.081 471 G HA3 0.199 4.119 3.960 -0.067 0.000 0.081 471 G C -1.827 172.819 174.900 -0.424 0.000 1.062 471 G CA -0.356 44.585 45.100 -0.265 0.000 1.108 471 G HN 0.475 nan 8.290 nan 0.000 0.466 472 Y N -0.518 120.018 120.300 0.394 0.000 2.562 472 Y HA 0.535 5.050 4.550 -0.060 0.000 0.345 472 Y C 0.962 176.935 175.900 0.123 0.000 1.045 472 Y CA 0.267 58.518 58.100 0.251 0.000 1.028 472 Y CB 2.328 40.917 38.460 0.215 0.000 1.297 472 Y HN 1.974 nan 8.280 nan 0.000 0.463 473 G N 0.035 108.947 108.800 0.187 0.000 2.143 473 G HA2 -0.233 3.687 3.960 -0.067 0.000 0.249 473 G HA3 -0.233 3.687 3.960 -0.067 0.000 0.249 473 G C 0.589 175.433 174.900 -0.093 0.000 0.981 473 G CA 0.545 45.674 45.100 0.048 0.000 0.665 473 G HN 1.182 nan 8.290 nan 0.000 0.528 474 A N -0.361 122.309 122.820 -0.250 0.000 2.140 474 A HA 0.512 4.793 4.320 -0.067 0.000 0.209 474 A C 1.874 179.350 177.584 -0.179 0.000 1.181 474 A CA 1.740 53.564 52.037 -0.355 0.000 0.824 474 A CB -0.136 18.260 19.000 -1.007 0.000 0.879 474 A HN 0.506 nan 8.150 nan 0.000 0.480 475 K N 0.517 120.773 120.400 -0.240 0.000 2.034 475 K HA -0.296 3.984 4.320 -0.067 0.000 0.214 475 K C 1.593 178.106 176.600 -0.145 0.000 1.051 475 K CA 2.292 58.411 56.287 -0.279 0.000 0.931 475 K CB -0.334 31.940 32.500 -0.377 0.000 0.715 475 K HN 0.362 nan 8.250 nan 0.000 0.446 476 D N -0.609 119.735 120.400 -0.093 0.000 2.123 476 D HA -0.133 4.467 4.640 -0.067 0.000 0.196 476 D C 1.698 178.052 176.300 0.091 0.000 0.992 476 D CA 1.479 55.468 54.000 -0.019 0.000 0.833 476 D CB -0.062 40.764 40.800 0.043 0.000 0.954 476 D HN 0.419 nan 8.370 nan 0.000 0.455 477 A N -0.540 122.369 122.820 0.149 0.000 1.933 477 A HA -0.139 4.141 4.320 -0.067 0.000 0.218 477 A C 1.924 179.628 177.584 0.200 0.000 1.175 477 A CA 0.897 53.069 52.037 0.224 0.000 0.628 477 A CB -1.006 18.079 19.000 0.142 0.000 0.814 477 A HN 0.282 nan 8.150 nan 0.000 0.444 478 F N 0.579 120.493 119.950 -0.059 0.000 2.202 478 F HA -0.209 4.277 4.527 -0.068 0.000 0.301 478 F C 2.606 178.325 175.800 -0.134 0.000 1.082 478 F CA 1.575 59.532 58.000 -0.071 0.000 1.313 478 F CB -0.619 38.328 39.000 -0.088 0.000 1.024 478 F HN 0.366 nan 8.300 nan 0.000 0.495 479 Q N -1.202 118.548 119.800 -0.083 0.000 2.045 479 Q HA -0.253 4.047 4.340 -0.067 0.000 0.206 479 Q C 2.012 177.799 176.000 -0.354 0.000 0.991 479 Q CA 2.396 57.991 55.803 -0.346 0.000 0.851 479 Q CB -0.550 27.765 28.738 -0.705 0.000 0.911 479 Q HN 0.496 nan 8.270 nan 0.000 0.418 480 Y N -0.518 119.777 120.300 -0.008 0.000 2.347 480 Y HA -0.069 4.441 4.550 -0.067 0.000 0.294 480 Y C 2.038 177.912 175.900 -0.043 0.000 1.117 480 Y CA 0.076 58.165 58.100 -0.019 0.000 1.184 480 Y CB -0.032 38.421 38.460 -0.011 0.000 1.047 480 Y HN 0.094 nan 8.280 nan 0.000 0.546 481 L N 0.930 122.185 121.223 0.053 0.000 2.083 481 L HA -0.217 4.083 4.340 -0.067 0.000 0.209 481 L C 1.838 178.644 176.870 -0.106 0.000 1.083 481 L CA 1.854 56.660 54.840 -0.057 0.000 0.752 481 L CB -0.925 41.023 42.059 -0.185 0.000 0.899 481 L HN 0.164 nan 8.230 nan 0.000 0.433 482 N N -0.919 117.707 118.700 -0.124 0.000 2.104 482 N HA -0.180 4.521 4.740 -0.067 0.000 0.190 482 N C 1.730 177.200 175.510 -0.066 0.000 1.024 482 N CA 1.690 54.672 53.050 -0.113 0.000 0.853 482 N CB -0.193 38.234 38.487 -0.100 0.000 1.008 482 N HN 0.265 nan 8.380 nan 0.000 0.424 483 V N 0.736 120.629 119.914 -0.036 0.000 2.332 483 V HA -0.218 3.862 4.120 -0.067 0.000 0.248 483 V C 2.296 178.390 176.094 -0.000 0.000 1.055 483 V CA 1.418 63.716 62.300 -0.003 0.000 1.038 483 V CB -0.595 31.249 31.823 0.034 0.000 0.651 483 V HN 0.343 nan 8.190 nan 0.000 0.450 484 L N -0.741 120.482 121.223 0.000 0.000 2.046 484 L HA -0.172 4.128 4.340 -0.067 0.000 0.208 484 L C 2.375 179.228 176.870 -0.028 0.000 1.077 484 L CA 1.648 56.484 54.840 -0.006 0.000 0.747 484 L CB -0.498 41.560 42.059 -0.002 0.000 0.896 484 L HN 0.256 nan 8.230 nan 0.000 0.432 485 I N -0.287 120.250 120.570 -0.055 0.000 2.208 485 I HA -0.319 3.811 4.170 -0.067 0.000 0.245 485 I C 2.510 178.597 176.117 -0.050 0.000 1.097 485 I CA 1.426 62.684 61.300 -0.071 0.000 1.363 485 I CB -0.347 37.585 38.000 -0.113 0.000 1.051 485 I HN 0.228 nan 8.210 nan 0.000 0.413 486 K N 0.461 120.837 120.400 -0.039 0.000 2.209 486 K HA -0.179 4.101 4.320 -0.067 0.000 0.204 486 K C 1.842 178.437 176.600 -0.008 0.000 1.048 486 K CA 1.093 57.367 56.287 -0.022 0.000 0.940 486 K CB -0.111 32.381 32.500 -0.013 0.000 0.729 486 K HN 0.469 nan 8.250 nan 0.000 0.451 487 Q N -0.669 119.127 119.800 -0.005 0.000 2.444 487 Q HA 0.026 4.327 4.340 -0.067 0.000 0.206 487 Q C 0.536 176.534 176.000 -0.002 0.000 0.948 487 Q CA 0.446 56.250 55.803 0.002 0.000 0.946 487 Q CB 0.685 29.428 28.738 0.008 0.000 1.027 487 Q HN 0.498 nan 8.270 nan 0.000 0.513 488 G N 1.012 109.805 108.800 -0.012 0.000 2.135 488 G HA2 -0.217 3.703 3.960 -0.067 0.000 0.183 488 G HA3 -0.217 3.703 3.960 -0.067 0.000 0.183 488 G C -0.291 174.598 174.900 -0.019 0.000 1.004 488 G CA -0.483 44.609 45.100 -0.013 0.000 0.677 488 G HN 0.246 nan 8.290 nan 0.000 0.512 489 L N 2.724 123.931 121.223 -0.027 0.000 2.640 489 L HA 0.464 4.764 4.340 -0.067 0.000 0.280 489 L C 1.309 178.157 176.870 -0.036 0.000 1.229 489 L CA 1.406 56.228 54.840 -0.031 0.000 0.919 489 L CB 0.209 42.243 42.059 -0.042 0.000 1.168 489 L HN 0.585 nan 8.230 nan 0.000 0.496 490 T N 1.123 115.662 114.554 -0.025 0.000 2.936 490 T HA 0.285 4.595 4.350 -0.067 0.000 0.282 490 T C 1.047 175.732 174.700 -0.024 0.000 1.003 490 T CA -0.196 61.889 62.100 -0.025 0.000 1.005 490 T CB 1.349 70.209 68.868 -0.014 0.000 1.097 490 T HN 0.392 nan 8.240 nan 0.000 0.532 491 V N 0.962 120.861 119.914 -0.025 0.000 2.469 491 V HA -0.157 3.923 4.120 -0.067 0.000 0.251 491 V C 1.765 177.857 176.094 -0.004 0.000 1.064 491 V CA 2.559 64.848 62.300 -0.018 0.000 1.066 491 V CB -1.102 30.709 31.823 -0.019 0.000 0.667 491 V HN 0.969 nan 8.190 nan 0.000 0.461 492 D N -0.599 119.799 120.400 -0.004 0.000 2.123 492 D HA -0.147 4.453 4.640 -0.067 0.000 0.200 492 D C 2.123 178.425 176.300 0.003 0.000 0.976 492 D CA 1.424 55.425 54.000 0.001 0.000 0.831 492 D CB -0.104 40.696 40.800 -0.000 0.000 0.974 492 D HN 0.576 nan 8.370 nan 0.000 0.469 493 E N 0.130 120.330 120.200 0.001 0.000 2.072 493 E HA -0.131 4.179 4.350 -0.067 0.000 0.191 493 E C 1.820 178.426 176.600 0.009 0.000 0.985 493 E CA 0.253 56.655 56.400 0.003 0.000 0.801 493 E CB -0.017 29.683 29.700 -0.001 0.000 0.750 493 E HN 0.098 nan 8.360 nan 0.000 0.452 494 L N 0.963 122.191 121.223 0.009 0.000 1.971 494 L HA -0.134 4.166 4.340 -0.067 0.000 0.215 494 L C 2.328 179.220 176.870 0.037 0.000 1.072 494 L CA 2.350 57.205 54.840 0.025 0.000 0.758 494 L CB -1.234 40.838 42.059 0.021 0.000 0.889 494 L HN 0.170 nan 8.230 nan 0.000 0.433 495 G N -1.628 107.190 108.800 0.030 0.000 2.450 495 G HA2 -0.287 3.633 3.960 -0.067 0.000 0.220 495 G HA3 -0.287 3.633 3.960 -0.067 0.000 0.220 495 G C 1.373 176.285 174.900 0.021 0.000 1.130 495 G CA 0.832 45.949 45.100 0.028 0.000 0.760 495 G HN 0.430 nan 8.290 nan 0.000 0.557 496 D N 0.004 120.414 120.400 0.015 0.000 2.363 496 D HA 0.089 4.689 4.640 -0.067 0.000 0.220 496 D C 1.598 177.905 176.300 0.013 0.000 0.994 496 D CA 0.004 54.011 54.000 0.011 0.000 0.890 496 D CB 0.015 40.819 40.800 0.007 0.000 0.906 496 D HN 0.301 nan 8.370 nan 0.000 0.530 497 M N 0.350 119.962 119.600 0.019 0.000 2.113 497 M HA 0.030 4.470 4.480 -0.067 0.000 0.288 497 M C 0.099 176.412 176.300 0.022 0.000 1.225 497 M CA 0.303 55.615 55.300 0.020 0.000 1.148 497 M CB 0.496 33.113 32.600 0.028 0.000 1.388 497 M HN -0.263 nan 8.290 nan 0.000 0.469 498 D N 2.203 122.615 120.400 0.020 0.000 2.412 498 D HA 0.110 4.711 4.640 -0.067 0.000 0.224 498 D C -0.152 176.170 176.300 0.037 0.000 1.093 498 D CA -0.198 53.816 54.000 0.023 0.000 0.850 498 D CB 0.514 41.323 40.800 0.014 0.000 1.046 498 D HN 0.412 nan 8.370 nan 0.000 0.507 499 E N 2.218 122.451 120.200 0.056 0.000 2.390 499 E HA 0.083 4.393 4.350 -0.067 0.000 0.261 499 E C -0.453 176.206 176.600 0.097 0.000 1.076 499 E CA -0.288 56.165 56.400 0.088 0.000 0.905 499 E CB 1.379 31.160 29.700 0.135 0.000 0.984 499 E HN 0.375 nan 8.360 nan 0.000 0.427 500 L N 3.235 124.519 121.223 0.102 0.000 2.417 500 L HA 0.286 4.586 4.340 -0.067 0.000 0.258 500 L C -0.184 176.772 176.870 0.143 0.000 1.088 500 L CA -0.810 54.087 54.840 0.096 0.000 0.975 500 L CB -0.140 41.946 42.059 0.044 0.000 1.341 500 L HN 0.438 nan 8.230 nan 0.000 0.431 501 F N 2.411 122.378 119.950 0.029 0.000 2.471 501 F HA 0.226 4.712 4.527 -0.068 0.000 0.353 501 F C 0.147 175.970 175.800 0.038 0.000 1.113 501 F CA -0.168 57.857 58.000 0.042 0.000 1.262 501 F CB 0.774 39.791 39.000 0.030 0.000 1.146 501 F HN 0.146 nan 8.300 nan 0.000 0.578 502 L N 6.021 126.965 121.223 -0.465 0.000 2.313 502 L HA 0.166 4.466 4.340 -0.067 0.000 0.282 502 L C -0.407 176.282 176.870 -0.302 0.000 1.092 502 L CA -0.163 54.097 54.840 -0.966 0.000 0.831 502 L CB 0.164 41.756 42.059 -0.778 0.000 1.159 502 L HN 0.567 nan 8.230 nan 0.000 0.442 503 N N 4.161 122.799 118.700 -0.102 0.000 2.456 503 N HA 0.389 5.089 4.740 -0.067 0.000 0.288 503 N C -2.355 173.112 175.510 -0.072 0.000 1.059 503 N CA -2.352 50.698 53.050 0.001 0.000 0.946 503 N CB 0.763 39.298 38.487 0.080 0.000 1.150 503 N HN 0.131 nan 8.380 nan 0.000 0.479 504 P HA -0.129 nan 4.420 nan 0.000 0.215 504 P C 0.048 177.157 177.300 -0.319 0.000 1.157 504 P CA 1.902 64.919 63.100 -0.138 0.000 0.874 504 P CB -0.117 31.507 31.700 -0.126 0.000 0.790 505 T N -2.495 111.812 114.554 -0.412 0.000 2.767 505 T HA 0.208 4.518 4.350 -0.067 0.000 0.288 505 T C 0.535 174.945 174.700 -0.484 0.000 0.963 505 T CA -0.495 61.175 62.100 -0.718 0.000 1.019 505 T CB 0.299 68.590 68.868 -0.963 0.000 0.923 505 T HN 0.154 nan 8.240 nan 0.000 0.468 506 H N 2.420 121.311 119.070 -0.298 0.000 2.526 506 H HA 0.183 4.698 4.556 -0.069 0.000 0.274 506 H C 0.939 176.316 175.328 0.082 0.000 0.999 506 H CA -0.789 55.243 56.048 -0.026 0.000 1.157 506 H CB -0.226 29.570 29.762 0.058 0.000 1.407 506 H HN 0.595 nan 8.280 nan 0.000 0.568 507 F N 1.000 121.033 119.950 0.137 0.000 2.115 507 F HA -0.204 4.280 4.527 -0.073 0.000 0.300 507 F C 2.344 178.179 175.800 0.059 0.000 1.092 507 F CA 0.550 58.592 58.000 0.071 0.000 1.245 507 F CB -1.190 37.819 39.000 0.016 0.000 0.995 507 F HN 0.138 nan 8.300 nan 0.000 0.481 508 I N 0.173 120.886 120.570 0.238 0.000 2.099 508 I HA -0.307 3.823 4.170 -0.067 0.000 0.239 508 I C 2.794 178.979 176.117 0.113 0.000 1.066 508 I CA 1.796 63.183 61.300 0.146 0.000 1.324 508 I CB -0.653 37.413 38.000 0.109 0.000 1.037 508 I HN 0.202 nan 8.210 nan 0.000 0.401 509 Q N 1.074 120.945 119.800 0.117 0.000 2.172 509 Q HA -0.130 4.170 4.340 -0.067 0.000 0.200 509 Q C 2.117 178.155 176.000 0.063 0.000 0.964 509 Q CA 1.531 57.372 55.803 0.063 0.000 0.855 509 Q CB -0.589 28.162 28.738 0.021 0.000 0.918 509 Q HN 0.524 nan 8.270 nan 0.000 0.444 510 L N 1.077 122.368 121.223 0.113 0.000 2.217 510 L HA -0.053 4.247 4.340 -0.067 0.000 0.211 510 L C 2.473 179.387 176.870 0.073 0.000 1.107 510 L CA 0.872 55.770 54.840 0.097 0.000 0.783 510 L CB -0.283 41.867 42.059 0.151 0.000 0.919 510 L HN 0.162 nan 8.230 nan 0.000 0.442 511 S N -0.311 115.439 115.700 0.084 0.000 2.368 511 S HA -0.178 4.252 4.470 -0.067 0.000 0.224 511 S C 2.066 176.684 174.600 0.031 0.000 1.029 511 S CA 1.101 59.330 58.200 0.049 0.000 0.988 511 S CB -0.201 63.029 63.200 0.050 0.000 0.838 511 S HN 0.334 nan 8.310 nan 0.000 0.462 512 R N 0.920 121.439 120.500 0.032 0.000 2.096 512 R HA -0.001 4.299 4.340 -0.067 0.000 0.235 512 R C 2.033 178.337 176.300 0.007 0.000 1.127 512 R CA 1.004 57.113 56.100 0.015 0.000 0.968 512 R CB -0.354 29.952 30.300 0.010 0.000 0.861 512 R HN 0.362 nan 8.270 nan 0.000 0.440 513 L N 0.039 121.267 121.223 0.009 0.000 2.191 513 L HA -0.149 4.151 4.340 -0.067 0.000 0.212 513 L C 2.199 179.072 176.870 0.005 0.000 1.103 513 L CA 1.059 55.901 54.840 0.003 0.000 0.769 513 L CB -0.203 41.858 42.059 0.005 0.000 0.908 513 L HN 0.130 nan 8.230 nan 0.000 0.438 514 R N -0.718 119.787 120.500 0.009 0.000 2.282 514 R HA 0.226 4.526 4.340 -0.067 0.000 0.195 514 R C 1.989 178.291 176.300 0.004 0.000 0.909 514 R CA 0.792 56.895 56.100 0.006 0.000 1.039 514 R CB -0.199 30.105 30.300 0.007 0.000 1.015 514 R HN 0.176 nan 8.270 nan 0.000 0.513 515 A N 0.455 123.278 122.820 0.004 0.000 2.119 515 A HA 0.041 4.321 4.320 -0.067 0.000 0.217 515 A C 2.067 179.652 177.584 0.001 0.000 1.153 515 A CA 1.346 53.385 52.037 0.003 0.000 0.692 515 A CB -0.609 18.394 19.000 0.004 0.000 0.799 515 A HN 0.313 nan 8.150 nan 0.000 0.458 516 G N -0.575 108.226 108.800 0.001 0.000 2.509 516 G HA2 0.104 4.024 3.960 -0.067 0.000 0.218 516 G HA3 0.104 4.024 3.960 -0.067 0.000 0.218 516 G C 0.675 175.575 174.900 -0.000 0.000 1.124 516 G CA 0.778 45.878 45.100 -0.000 0.000 0.776 516 G HN 0.428 nan 8.290 nan 0.000 0.547 517 S N -0.352 115.348 115.700 0.001 0.000 2.525 517 S HA 0.302 4.732 4.470 -0.067 0.000 0.278 517 S C 0.942 175.542 174.600 0.001 0.000 1.234 517 S CA -0.652 57.549 58.200 0.001 0.000 1.058 517 S CB 1.931 65.132 63.200 0.001 0.000 0.983 517 S HN 0.290 nan 8.310 nan 0.000 0.495 518 K N 1.644 122.045 120.400 0.001 0.000 2.148 518 K HA 0.009 4.289 4.320 -0.067 0.000 0.204 518 K C -0.033 176.569 176.600 0.002 0.000 1.050 518 K CA 0.794 57.082 56.287 0.001 0.000 0.942 518 K CB 0.005 32.506 32.500 0.001 0.000 0.724 518 K HN 0.424 nan 8.250 nan 0.000 0.446 519 N N 1.740 120.442 118.700 0.002 0.000 2.501 519 N HA 0.185 4.885 4.740 -0.067 0.000 0.245 519 N C -0.556 174.956 175.510 0.003 0.000 0.974 519 N CA -0.166 52.886 53.050 0.003 0.000 0.941 519 N CB 1.250 39.739 38.487 0.003 0.000 1.122 519 N HN 0.007 nan 8.380 nan 0.000 0.507 520 L N 1.518 122.742 121.223 0.003 0.000 2.461 520 L HA 0.281 4.581 4.340 -0.067 0.000 0.272 520 L C 0.173 177.045 176.870 0.003 0.000 1.197 520 L CA -0.256 54.585 54.840 0.002 0.000 0.836 520 L CB 0.541 42.600 42.059 0.000 0.000 1.105 520 L HN 0.074 nan 8.230 nan 0.000 0.477 521 V N 1.129 121.044 119.914 0.003 0.000 2.638 521 V HA 0.261 4.341 4.120 -0.067 0.000 0.306 521 V C 0.038 176.135 176.094 0.004 0.000 1.052 521 V CA -0.772 61.530 62.300 0.004 0.000 0.885 521 V CB 1.795 33.621 31.823 0.005 0.000 0.999 521 V HN 0.822 nan 8.190 nan 0.000 0.424 522 S N 3.610 119.313 115.700 0.005 0.000 2.566 522 S HA 0.395 4.825 4.470 -0.067 0.000 0.280 522 S C -0.192 174.413 174.600 0.008 0.000 1.343 522 S CA 0.074 58.278 58.200 0.005 0.000 1.036 522 S CB 0.665 63.870 63.200 0.008 0.000 0.866 522 S HN 0.550 nan 8.310 nan 0.000 0.526 523 L N 0.000 121.229 121.223 0.010 0.000 2.949 523 L HA 0.000 4.300 4.340 -0.067 0.000 0.249 523 L CA 0.000 54.848 54.840 0.013 0.000 0.813 523 L CB 0.000 42.070 42.059 0.018 0.000 0.961 523 L HN 0.000 nan 8.230 nan 0.000 0.502