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 2p0i_1_C DATA FIRST_RESID 1 DATA SEQUENCE LSSVKDFPKI KAIRSFIIGX XXXXXXXXXX XXXHWLIDSD ISTPASKWEQ DATA SEQUENCE YKKSRTSWGI NVLGSFLVEI EATDGTVGFA TGFGGPPACW LVHQHFERFL DATA SEQUENCE IGADPRNTNL LFEQXYRASX FYGRKGLPIA VISVIDLALW DLLGKVRNEP DATA SEQUENCE VYRLIGGATK ERLDFYCTGP EPTAAKAXGF WGGKVPLPFC PDDGHEGLRK DATA SEQUENCE NVEFLRKHRE AVGPDFPIXV DCYXSLNVSY TIELVKACLD LNINWWEECL DATA SEQUENCE SPDDTDGFAL IKRAHPTVKF TTGEHEYSRY GFRKLVEGRN LDIIQPDVXW DATA SEQUENCE LGGLTELLKV AALAAAYDVP VVPHASGPYS YHFQISQPNT PFQEYLANSP DATA SEQUENCE DGKSVLPVFG DLFIDEPIPT KGYLTTADLD KPGFGLTINP AARAKLIPSD DATA SEQUENCE YLFKVPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.878 176.870 0.014 0.000 1.165 1 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1 L CB 0.000 42.065 42.059 0.009 0.000 0.961 2 S N -1.947 113.760 115.700 0.012 0.000 2.575 2 S HA 0.087 4.557 4.470 -0.001 0.000 0.215 2 S C 1.045 175.652 174.600 0.012 0.000 0.966 2 S CA 0.541 58.748 58.200 0.012 0.000 0.911 2 S CB -0.204 63.001 63.200 0.009 0.000 0.780 2 S HN 0.615 nan 8.310 nan 0.000 0.514 3 S N 1.415 117.123 115.700 0.012 0.000 2.453 3 S HA 0.142 4.611 4.470 -0.001 0.000 0.231 3 S C 0.896 175.505 174.600 0.015 0.000 1.005 3 S CA 0.525 58.732 58.200 0.011 0.000 0.949 3 S CB -0.421 62.784 63.200 0.009 0.000 0.774 3 S HN 0.740 nan 8.310 nan 0.000 0.510 4 V N -1.018 118.908 119.914 0.020 0.000 3.046 4 V HA 0.531 4.650 4.120 -0.001 0.000 0.316 4 V C -0.216 175.902 176.094 0.041 0.000 1.104 4 V CA -1.616 60.701 62.300 0.028 0.000 1.006 4 V CB 1.455 33.293 31.823 0.025 0.000 1.058 4 V HN -0.025 nan 8.190 nan 0.000 0.440 5 K N 1.175 121.611 120.400 0.060 0.000 2.489 5 K HA 0.008 4.327 4.320 -0.001 0.000 0.278 5 K C -0.515 176.147 176.600 0.104 0.000 1.000 5 K CA 0.174 56.510 56.287 0.082 0.000 1.012 5 K CB 0.264 32.842 32.500 0.129 0.000 0.903 5 K HN 0.943 nan 8.250 nan 0.000 0.485 6 D N 4.445 124.886 120.400 0.068 0.000 2.393 6 D HA 0.091 4.730 4.640 -0.001 0.000 0.232 6 D C -1.117 175.227 176.300 0.074 0.000 1.192 6 D CA -0.240 53.801 54.000 0.068 0.000 0.882 6 D CB -0.235 40.581 40.800 0.027 0.000 1.038 6 D HN 0.238 nan 8.370 nan 0.000 0.499 7 F N 4.742 124.683 119.950 -0.015 0.000 2.410 7 F HA 0.330 4.856 4.527 -0.002 0.000 0.348 7 F C -1.456 174.334 175.800 -0.016 0.000 1.106 7 F CA -1.921 56.068 58.000 -0.020 0.000 1.163 7 F CB 0.887 39.869 39.000 -0.029 0.000 1.129 7 F HN 0.268 nan 8.300 nan 0.000 0.516 8 P HA -0.021 nan 4.420 nan 0.000 0.265 8 P C -0.916 176.454 177.300 0.116 0.000 1.193 8 P CA 0.044 63.140 63.100 -0.008 0.000 0.765 8 P CB 0.522 32.157 31.700 -0.108 0.000 0.823 9 K N 2.500 122.948 120.400 0.080 0.000 2.102 9 K HA 0.355 4.674 4.320 -0.001 0.000 0.244 9 K C 0.620 177.259 176.600 0.064 0.000 1.021 9 K CA -0.961 55.373 56.287 0.079 0.000 0.913 9 K CB 0.632 33.165 32.500 0.055 0.000 1.062 9 K HN 0.422 nan 8.250 nan 0.000 0.485 10 I N 2.344 122.949 120.570 0.059 0.000 2.505 10 I HA -0.068 4.101 4.170 -0.001 0.000 0.287 10 I C 1.758 177.902 176.117 0.045 0.000 1.104 10 I CA 0.311 61.643 61.300 0.054 0.000 1.387 10 I CB 0.401 38.433 38.000 0.053 0.000 1.404 10 I HN 0.603 nan 8.210 nan 0.000 0.528 11 K N 5.925 126.352 120.400 0.045 0.000 2.017 11 K HA 0.231 4.550 4.320 -0.001 0.000 0.207 11 K C 0.533 177.158 176.600 0.042 0.000 1.035 11 K CA 0.814 57.125 56.287 0.039 0.000 0.947 11 K CB 0.256 32.778 32.500 0.038 0.000 0.749 11 K HN 0.721 nan 8.250 nan 0.000 0.443 12 A N 0.729 123.582 122.820 0.055 0.000 2.498 12 A HA 0.600 4.919 4.320 -0.001 0.000 0.298 12 A C -1.527 176.105 177.584 0.080 0.000 1.075 12 A CA -0.779 51.295 52.037 0.061 0.000 0.714 12 A CB 1.241 20.278 19.000 0.061 0.000 1.299 12 A HN 0.406 nan 8.150 nan 0.000 0.407 13 I N 0.579 121.199 120.570 0.083 0.000 2.498 13 I HA 0.683 4.852 4.170 -0.001 0.000 0.290 13 I C -0.725 175.474 176.117 0.138 0.000 1.032 13 I CA -0.671 60.685 61.300 0.094 0.000 1.073 13 I CB 1.406 39.432 38.000 0.042 0.000 1.251 13 I HN 0.774 nan 8.210 nan 0.000 0.426 14 R N 4.853 125.436 120.500 0.139 0.000 2.621 14 R HA 0.587 4.926 4.340 -0.001 0.000 0.292 14 R C -1.166 175.125 176.300 -0.015 0.000 0.969 14 R CA -0.793 55.339 56.100 0.054 0.000 0.887 14 R CB 2.160 32.474 30.300 0.022 0.000 1.180 14 R HN 0.700 nan 8.270 nan 0.000 0.450 15 S N 2.024 117.653 115.700 -0.117 0.000 2.526 15 S HA 0.736 5.205 4.470 -0.001 0.000 0.293 15 S C -0.910 173.524 174.600 -0.276 0.000 1.092 15 S CA -0.734 57.474 58.200 0.014 0.000 0.980 15 S CB 1.059 64.462 63.200 0.337 0.000 1.048 15 S HN 0.401 nan 8.310 nan 0.000 0.483 16 F N 0.973 121.088 119.950 0.276 0.000 2.565 16 F HA 0.605 5.131 4.527 -0.001 0.000 0.313 16 F C -0.438 175.508 175.800 0.242 0.000 1.091 16 F CA -1.040 57.086 58.000 0.210 0.000 0.915 16 F CB 1.535 40.605 39.000 0.117 0.000 1.208 16 F HN 0.449 nan 8.300 nan 0.000 0.453 17 I N 3.298 124.102 120.570 0.389 0.000 2.353 17 I HA 0.295 4.464 4.170 -0.001 0.000 0.293 17 I C -0.327 175.925 176.117 0.224 0.000 0.992 17 I CA -0.143 61.343 61.300 0.310 0.000 1.268 17 I CB 0.991 39.161 38.000 0.284 0.000 1.387 17 I HN 0.366 nan 8.210 nan 0.000 0.478 18 I N 5.847 126.519 120.570 0.170 0.000 2.337 18 I HA 0.385 4.554 4.170 -0.001 0.000 0.291 18 I C 0.875 177.031 176.117 0.065 0.000 1.046 18 I CA 0.230 61.577 61.300 0.078 0.000 1.324 18 I CB 0.437 38.449 38.000 0.019 0.000 1.409 18 I HN 0.693 nan 8.210 nan 0.000 0.494 35 W N 2.575 124.032 121.300 0.261 0.000 2.762 35 W HA 0.395 5.054 4.660 -0.001 0.000 0.265 35 W C 0.945 177.472 176.519 0.012 0.000 1.263 35 W CA -0.119 57.293 57.345 0.113 0.000 1.411 35 W CB -0.462 29.071 29.460 0.122 0.000 1.065 35 W HN 0.037 nan 8.180 nan 0.000 0.609 36 L N 1.796 122.413 121.223 -1.011 0.000 2.201 36 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 36 L C 2.557 179.077 176.870 -0.584 0.000 1.105 36 L CA 1.793 55.937 54.840 -1.161 0.000 0.775 36 L CB -0.215 41.069 42.059 -1.292 0.000 0.913 36 L HN 0.039 nan 8.230 nan 0.000 0.440 37 I N -6.164 114.147 120.570 -0.432 0.000 4.032 37 I HA 0.126 4.295 4.170 -0.001 0.000 0.313 37 I C 1.100 177.140 176.117 -0.128 0.000 1.272 37 I CA 0.276 61.411 61.300 -0.275 0.000 1.307 37 I CB 0.089 37.919 38.000 -0.284 0.000 1.155 37 I HN -0.049 nan 8.210 nan 0.000 0.431 38 D N 1.699 122.060 120.400 -0.066 0.000 2.422 38 D HA 0.114 4.753 4.640 -0.001 0.000 0.218 38 D C 1.319 177.652 176.300 0.055 0.000 1.047 38 D CA 0.638 54.643 54.000 0.008 0.000 0.885 38 D CB 0.665 41.482 40.800 0.029 0.000 1.035 38 D HN 0.426 nan 8.370 nan 0.000 0.502 39 S N 0.637 116.397 115.700 0.100 0.000 2.608 39 S HA 0.080 4.550 4.470 -0.001 0.000 0.261 39 S C 0.143 174.773 174.600 0.048 0.000 1.314 39 S CA -0.572 57.700 58.200 0.121 0.000 0.992 39 S CB 1.191 64.532 63.200 0.235 0.000 0.935 39 S HN -0.166 nan 8.310 nan 0.000 0.564 40 D N 1.086 121.475 120.400 -0.017 0.000 2.349 40 D HA 0.331 4.970 4.640 -0.001 0.000 0.266 40 D C -0.544 175.640 176.300 -0.193 0.000 1.293 40 D CA 0.581 54.477 54.000 -0.174 0.000 0.926 40 D CB -0.295 40.280 40.800 -0.375 0.000 1.090 40 D HN 0.462 nan 8.370 nan 0.000 0.502 41 I N 1.234 121.736 120.570 -0.114 0.000 2.478 41 I HA 0.046 4.216 4.170 -0.001 0.000 0.287 41 I C 0.323 176.419 176.117 -0.035 0.000 1.042 41 I CA -0.730 60.532 61.300 -0.063 0.000 1.067 41 I CB 2.036 40.046 38.000 0.017 0.000 1.233 41 I HN 0.063 nan 8.210 nan 0.000 0.431 42 S N 4.630 120.300 115.700 -0.050 0.000 2.498 42 S HA 0.359 4.828 4.470 -0.001 0.000 0.281 42 S C 0.039 174.699 174.600 0.100 0.000 1.265 42 S CA -0.173 58.024 58.200 -0.005 0.000 1.071 42 S CB -0.074 63.120 63.200 -0.011 0.000 0.894 42 S HN 0.734 nan 8.310 nan 0.000 0.491 43 T N 3.155 117.746 114.554 0.061 0.000 2.887 43 T HA 0.577 4.927 4.350 -0.001 0.000 0.292 43 T C -2.382 172.202 174.700 -0.194 0.000 1.087 43 T CA -1.837 60.316 62.100 0.088 0.000 1.009 43 T CB 1.201 70.150 68.868 0.134 0.000 1.203 43 T HN 0.220 nan 8.240 nan 0.000 0.518 44 P HA 0.031 nan 4.420 nan 0.000 0.218 44 P C 1.194 178.237 177.300 -0.429 0.000 1.146 44 P CA 1.197 64.066 63.100 -0.385 0.000 0.813 44 P CB -0.181 31.278 31.700 -0.403 0.000 0.778 45 A N -1.319 121.163 122.820 -0.563 0.000 2.251 45 A HA 0.078 4.397 4.320 -0.001 0.000 0.209 45 A C 1.999 179.485 177.584 -0.163 0.000 1.187 45 A CA 0.470 52.310 52.037 -0.328 0.000 0.823 45 A CB -0.967 17.649 19.000 -0.639 0.000 0.846 45 A HN 0.034 nan 8.150 nan 0.000 0.486 46 S N 0.293 115.855 115.700 -0.231 0.000 2.537 46 S HA -0.098 4.371 4.470 -0.001 0.000 0.240 46 S C 1.700 176.153 174.600 -0.245 0.000 0.981 46 S CA 0.966 59.090 58.200 -0.126 0.000 0.948 46 S CB -0.186 62.956 63.200 -0.097 0.000 0.759 46 S HN 0.645 nan 8.310 nan 0.000 0.531 47 K N 0.125 120.178 120.400 -0.579 0.000 2.103 47 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 47 K C 0.181 176.357 176.600 -0.706 0.000 1.048 47 K CA 0.745 56.484 56.287 -0.914 0.000 0.930 47 K CB 0.047 31.451 32.500 -1.827 0.000 0.716 47 K HN 0.401 nan 8.250 nan 0.000 0.444 48 W N 0.775 122.107 121.300 0.054 0.000 2.689 48 W HA 0.216 4.875 4.660 -0.001 0.000 0.340 48 W C 0.994 177.552 176.519 0.064 0.000 1.060 48 W CA -0.859 56.532 57.345 0.077 0.000 1.218 48 W CB 0.966 30.515 29.460 0.149 0.000 1.410 48 W HN -0.072 nan 8.180 nan 0.000 0.528 49 E N 0.920 121.249 120.200 0.215 0.000 2.077 49 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 49 E C 2.072 178.699 176.600 0.045 0.000 0.989 49 E CA 1.568 58.027 56.400 0.098 0.000 0.800 49 E CB 0.021 29.760 29.700 0.064 0.000 0.746 49 E HN 0.483 nan 8.360 nan 0.000 0.452 50 Q N -0.537 119.222 119.800 -0.068 0.000 2.451 50 Q HA -0.107 4.232 4.340 -0.001 0.000 0.206 50 Q C 0.685 176.528 176.000 -0.262 0.000 0.947 50 Q CA 0.851 56.508 55.803 -0.243 0.000 0.937 50 Q CB -0.070 28.410 28.738 -0.429 0.000 1.025 50 Q HN 0.346 nan 8.270 nan 0.000 0.511 51 Y N 1.274 121.710 120.300 0.226 0.000 2.481 51 Y HA 0.218 4.767 4.550 -0.001 0.000 0.247 51 Y C 1.891 177.977 175.900 0.311 0.000 1.151 51 Y CA -0.006 58.283 58.100 0.314 0.000 1.238 51 Y CB 0.621 39.316 38.460 0.391 0.000 1.179 51 Y HN 0.202 nan 8.280 nan 0.000 0.524 52 K N -0.139 120.436 120.400 0.290 0.000 2.323 52 K HA 0.049 4.368 4.320 -0.001 0.000 0.197 52 K C 1.559 178.251 176.600 0.154 0.000 1.043 52 K CA 0.513 56.920 56.287 0.200 0.000 0.997 52 K CB 0.126 32.697 32.500 0.119 0.000 0.807 52 K HN 0.000 nan 8.250 nan 0.000 0.497 53 K N 1.045 121.526 120.400 0.136 0.000 2.103 53 K HA 0.065 4.384 4.320 -0.001 0.000 0.204 53 K C 0.373 177.028 176.600 0.091 0.000 1.052 53 K CA 0.514 56.857 56.287 0.094 0.000 0.945 53 K CB 0.205 32.749 32.500 0.073 0.000 0.722 53 K HN 0.095 nan 8.250 nan 0.000 0.443 54 S N -0.642 115.134 115.700 0.126 0.000 2.526 54 S HA 0.349 4.818 4.470 -0.001 0.000 0.293 54 S C 0.319 174.967 174.600 0.079 0.000 1.092 54 S CA -0.668 57.575 58.200 0.071 0.000 0.980 54 S CB 2.026 65.248 63.200 0.037 0.000 1.048 54 S HN 0.091 nan 8.310 nan 0.000 0.483 55 R N 0.915 121.372 120.500 -0.073 0.000 2.161 55 R HA 0.025 4.364 4.340 -0.001 0.000 0.213 55 R C 1.994 177.823 176.300 -0.785 0.000 1.055 55 R CA 1.704 57.617 56.100 -0.311 0.000 0.996 55 R CB -0.236 29.924 30.300 -0.234 0.000 0.901 55 R HN 0.831 nan 8.270 nan 0.000 0.456 56 T N -1.682 112.614 114.554 -0.430 0.000 2.951 56 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 56 T C 1.926 176.465 174.700 -0.268 0.000 1.073 56 T CA 1.111 62.993 62.100 -0.364 0.000 1.134 56 T CB -0.214 68.535 68.868 -0.199 0.000 0.884 56 T HN 0.240 nan 8.240 nan 0.000 0.479 57 S N 1.883 117.507 115.700 -0.128 0.000 2.368 57 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 57 S C 2.056 176.797 174.600 0.235 0.000 1.030 57 S CA 1.069 59.347 58.200 0.131 0.000 0.999 57 S CB -1.130 62.243 63.200 0.289 0.000 0.844 57 S HN 0.907 nan 8.310 nan 0.000 0.459 58 W N 1.152 122.518 121.300 0.109 0.000 3.003 58 W HA 0.484 5.143 4.660 -0.002 0.000 0.257 58 W C 0.817 177.285 176.519 -0.086 0.000 1.308 58 W CA -0.056 57.188 57.345 -0.168 0.000 1.529 58 W CB -0.822 28.500 29.460 -0.230 0.000 1.115 58 W HN 0.623 nan 8.180 nan 0.000 0.659 59 G N 2.486 111.037 108.800 -0.415 0.000 2.580 59 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.204 59 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.204 59 G C 0.195 174.848 174.900 -0.411 0.000 1.107 59 G CA -0.034 44.893 45.100 -0.288 0.000 0.881 59 G HN 0.349 nan 8.290 nan 0.000 0.497 60 I N 0.228 120.265 120.570 -0.889 0.000 2.493 60 I HA -0.105 4.064 4.170 -0.001 0.000 0.254 60 I C 2.071 178.026 176.117 -0.269 0.000 1.160 60 I CA 1.683 62.621 61.300 -0.603 0.000 1.445 60 I CB 0.097 37.656 38.000 -0.736 0.000 1.086 60 I HN 0.491 nan 8.210 nan 0.000 0.433 61 N N 0.154 118.715 118.700 -0.231 0.000 2.268 61 N HA -0.063 4.676 4.740 -0.001 0.000 0.204 61 N C 1.359 176.876 175.510 0.012 0.000 1.124 61 N CA 0.282 53.281 53.050 -0.084 0.000 0.838 61 N CB -0.097 38.334 38.487 -0.093 0.000 0.994 61 N HN 0.269 nan 8.380 nan 0.000 0.489 62 V N 0.704 120.620 119.914 0.004 0.000 2.515 62 V HA -0.042 4.077 4.120 -0.001 0.000 0.250 62 V C 2.046 178.199 176.094 0.098 0.000 1.058 62 V CA 1.184 63.507 62.300 0.039 0.000 1.064 62 V CB -0.219 31.622 31.823 0.030 0.000 0.675 62 V HN 0.271 nan 8.190 nan 0.000 0.461 63 L N -0.274 121.047 121.223 0.163 0.000 2.131 63 L HA 0.352 4.692 4.340 -0.001 0.000 0.206 63 L C 1.510 178.525 176.870 0.241 0.000 1.087 63 L CA 0.874 55.842 54.840 0.214 0.000 0.767 63 L CB -0.848 41.398 42.059 0.311 0.000 0.917 63 L HN 0.545 nan 8.230 nan 0.000 0.441 64 G N -0.341 108.637 108.800 0.297 0.000 2.642 64 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.231 64 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.231 64 G C -0.388 174.719 174.900 0.345 0.000 1.338 64 G CA -0.320 44.952 45.100 0.287 0.000 0.883 64 G HN 0.203 nan 8.290 nan 0.000 0.570 65 S N -0.570 115.266 115.700 0.227 0.000 2.568 65 S HA 0.868 5.337 4.470 -0.001 0.000 0.293 65 S C -0.503 174.299 174.600 0.336 0.000 1.089 65 S CA 0.160 58.462 58.200 0.171 0.000 0.945 65 S CB 1.616 64.771 63.200 -0.074 0.000 1.077 65 S HN 1.482 nan 8.310 nan 0.000 0.485 66 F N 0.632 120.634 119.950 0.087 0.000 2.643 66 F HA 0.876 5.402 4.527 -0.001 0.000 0.314 66 F C -1.821 174.057 175.800 0.130 0.000 1.096 66 F CA -1.320 56.761 58.000 0.134 0.000 0.953 66 F CB 1.086 40.190 39.000 0.174 0.000 1.345 66 F HN 0.489 nan 8.300 nan 0.000 0.468 67 L N 2.929 124.193 121.223 0.068 0.000 2.408 67 L HA 0.806 5.145 4.340 -0.001 0.000 0.268 67 L C -1.701 175.282 176.870 0.187 0.000 0.986 67 L CA -0.799 54.045 54.840 0.007 0.000 0.820 67 L CB 2.103 44.215 42.059 0.087 0.000 1.303 67 L HN 0.702 nan 8.230 nan 0.000 0.411 68 V N 4.047 124.026 119.914 0.108 0.000 2.448 68 V HA 0.471 4.590 4.120 -0.001 0.000 0.295 68 V C -0.480 175.781 176.094 0.278 0.000 1.025 68 V CA -0.590 61.834 62.300 0.208 0.000 0.859 68 V CB 1.764 33.667 31.823 0.133 0.000 0.988 68 V HN 0.744 nan 8.190 nan 0.000 0.431 69 E N 4.750 125.145 120.200 0.325 0.000 2.191 69 E HA 0.642 4.991 4.350 -0.001 0.000 0.274 69 E C -1.189 175.551 176.600 0.232 0.000 0.948 69 E CA -0.630 55.968 56.400 0.329 0.000 0.802 69 E CB 2.704 32.628 29.700 0.374 0.000 1.137 69 E HN 0.512 nan 8.360 nan 0.000 0.397 70 I N 2.198 122.892 120.570 0.207 0.000 2.439 70 I HA 0.207 4.376 4.170 -0.001 0.000 0.285 70 I C -0.367 175.831 176.117 0.135 0.000 1.021 70 I CA -0.433 60.953 61.300 0.144 0.000 1.091 70 I CB 1.767 39.834 38.000 0.111 0.000 1.242 70 I HN 0.433 nan 8.210 nan 0.000 0.439 71 E N 5.105 125.375 120.200 0.116 0.000 2.175 71 E HA 0.711 5.061 4.350 -0.001 0.000 0.278 71 E C -0.788 175.854 176.600 0.071 0.000 0.969 71 E CA -0.531 55.929 56.400 0.099 0.000 0.796 71 E CB 1.868 31.627 29.700 0.099 0.000 1.104 71 E HN 0.717 nan 8.360 nan 0.000 0.395 72 A N 2.115 124.969 122.820 0.056 0.000 2.242 72 A HA 0.265 4.584 4.320 -0.001 0.000 0.304 72 A C 1.087 178.686 177.584 0.024 0.000 1.100 72 A CA 0.050 52.110 52.037 0.038 0.000 0.860 72 A CB 0.653 19.665 19.000 0.019 0.000 1.168 72 A HN 0.810 nan 8.150 nan 0.000 0.503 73 T N -1.810 112.753 114.554 0.015 0.000 3.035 73 T HA -0.107 4.242 4.350 -0.001 0.000 0.268 73 T C 0.700 175.397 174.700 -0.005 0.000 1.109 73 T CA 1.462 63.567 62.100 0.008 0.000 1.119 73 T CB -0.319 68.555 68.868 0.009 0.000 0.900 73 T HN 0.722 nan 8.240 nan 0.000 0.503 74 D N 0.888 121.274 120.400 -0.023 0.000 2.328 74 D HA 0.195 4.834 4.640 -0.001 0.000 0.221 74 D C 1.572 177.863 176.300 -0.014 0.000 1.072 74 D CA 0.453 54.434 54.000 -0.031 0.000 0.850 74 D CB -0.653 40.106 40.800 -0.069 0.000 0.922 74 D HN 0.569 nan 8.370 nan 0.000 0.516 75 G N 0.347 109.150 108.800 0.004 0.000 2.159 75 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.256 75 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.256 75 G C 0.357 175.277 174.900 0.033 0.000 0.977 75 G CA 0.407 45.521 45.100 0.023 0.000 0.652 75 G HN 0.457 nan 8.290 nan 0.000 0.531 76 T N 0.669 115.234 114.554 0.019 0.000 2.870 76 T HA 0.470 4.819 4.350 -0.001 0.000 0.300 76 T C 0.400 175.140 174.700 0.068 0.000 0.989 76 T CA 0.068 62.187 62.100 0.031 0.000 1.139 76 T CB 2.424 71.290 68.868 -0.005 0.000 0.920 76 T HN 0.614 nan 8.240 nan 0.000 0.537 77 V N 2.581 122.559 119.914 0.107 0.000 2.417 77 V HA 0.724 4.843 4.120 -0.001 0.000 0.291 77 V C 0.678 176.876 176.094 0.173 0.000 1.024 77 V CA -0.877 61.523 62.300 0.166 0.000 0.861 77 V CB 1.675 33.633 31.823 0.225 0.000 0.985 77 V HN 1.066 nan 8.190 nan 0.000 0.436 78 G N 3.780 112.667 108.800 0.145 0.000 2.416 78 G HA2 0.809 4.768 3.960 -0.001 0.000 0.329 78 G HA3 0.809 4.768 3.960 -0.001 0.000 0.329 78 G C -1.176 173.828 174.900 0.174 0.000 1.173 78 G CA -0.465 44.669 45.100 0.056 0.000 0.929 78 G HN 0.693 nan 8.290 nan 0.000 0.475 79 F N -0.140 119.897 119.950 0.145 0.000 2.629 79 F HA 0.922 5.448 4.527 -0.001 0.000 0.316 79 F C -0.246 175.620 175.800 0.111 0.000 1.081 79 F CA -1.817 56.261 58.000 0.130 0.000 0.954 79 F CB 1.823 40.910 39.000 0.145 0.000 1.337 79 F HN 0.793 nan 8.300 nan 0.000 0.474 80 A N 0.667 123.649 122.820 0.269 0.000 2.574 80 A HA 0.698 5.017 4.320 -0.001 0.000 0.297 80 A C -1.214 176.349 177.584 -0.034 0.000 1.062 80 A CA -0.530 51.532 52.037 0.042 0.000 0.686 80 A CB 1.521 20.350 19.000 -0.285 0.000 1.285 80 A HN 1.096 nan 8.150 nan 0.000 0.403 81 T N -0.182 114.309 114.554 -0.104 0.000 2.918 81 T HA 0.809 5.158 4.350 -0.001 0.000 0.286 81 T C 0.115 174.644 174.700 -0.284 0.000 1.026 81 T CA 0.326 62.272 62.100 -0.257 0.000 1.031 81 T CB 1.440 70.166 68.868 -0.237 0.000 1.046 81 T HN 1.969 nan 8.240 nan 0.000 0.479 82 G N 1.742 110.342 108.800 -0.334 0.000 2.660 82 G HA2 0.592 4.552 3.960 -0.001 0.000 0.290 82 G HA3 0.592 4.552 3.960 -0.001 0.000 0.290 82 G C -1.505 173.508 174.900 0.188 0.000 1.432 82 G CA -0.852 44.255 45.100 0.011 0.000 0.807 82 G HN 0.622 nan 8.290 nan 0.000 0.485 83 F N 0.154 120.406 119.950 0.504 0.000 2.450 83 F HA 0.485 5.011 4.527 -0.002 0.000 0.339 83 F C 1.568 177.825 175.800 0.760 0.000 1.146 83 F CA 1.986 60.336 58.000 0.583 0.000 1.267 83 F CB 1.747 41.030 39.000 0.471 0.000 1.178 83 F HN 0.899 nan 8.300 nan 0.000 0.585 84 G N 0.095 109.335 108.800 0.734 0.000 3.967 84 G HA2 0.324 4.283 3.960 -0.001 0.000 0.210 84 G HA3 0.324 4.283 3.960 -0.001 0.000 0.210 84 G C 0.547 175.533 174.900 0.143 0.000 1.127 84 G CA 0.178 45.495 45.100 0.361 0.000 0.887 84 G HN 1.526 nan 8.290 nan 0.000 0.367 85 G N 1.277 110.195 108.800 0.197 0.000 2.552 85 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.265 85 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.265 85 G C -0.749 174.155 174.900 0.007 0.000 1.234 85 G CA 0.970 46.165 45.100 0.158 0.000 0.944 85 G HN 0.760 nan 8.290 nan 0.000 0.568 86 P HA -0.034 nan 4.420 nan 0.000 0.216 86 P C -0.904 176.367 177.300 -0.049 0.000 1.157 86 P CA 3.185 66.289 63.100 0.006 0.000 0.880 86 P CB -0.620 31.106 31.700 0.042 0.000 0.791 87 P HA -0.046 nan 4.420 nan 0.000 0.225 87 P C 1.232 178.520 177.300 -0.019 0.000 1.156 87 P CA 1.472 64.535 63.100 -0.061 0.000 0.787 87 P CB -0.397 31.245 31.700 -0.097 0.000 0.802 88 A N -0.070 122.647 122.820 -0.171 0.000 1.873 88 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 88 A C 2.493 179.911 177.584 -0.278 0.000 1.186 88 A CA 1.520 53.337 52.037 -0.367 0.000 0.616 88 A CB -1.677 16.722 19.000 -1.002 0.000 0.823 88 A HN 0.212 nan 8.150 nan 0.000 0.442 89 C N -2.736 116.423 119.300 -0.236 0.000 2.413 89 C HA -0.156 4.303 4.460 -0.001 0.000 0.277 89 C C 2.310 177.474 174.990 0.290 0.000 1.265 89 C CA 0.719 59.787 59.018 0.084 0.000 1.752 89 C CB -1.632 26.179 27.740 0.118 0.000 1.998 89 C HN 0.834 nan 8.230 nan 0.000 0.489 90 W N 1.056 122.357 121.300 0.002 0.000 2.333 90 W HA -0.130 4.529 4.660 -0.001 0.000 0.316 90 W C 2.204 178.843 176.519 0.201 0.000 1.215 90 W CA 1.426 58.807 57.345 0.060 0.000 1.278 90 W CB -0.392 28.987 29.460 -0.134 0.000 1.154 90 W HN 0.200 nan 8.180 nan 0.000 0.486 91 L N -0.524 120.950 121.223 0.418 0.000 2.093 91 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 91 L C 2.279 179.227 176.870 0.131 0.000 1.085 91 L CA 0.920 55.912 54.840 0.254 0.000 0.755 91 L CB -1.281 40.955 42.059 0.295 0.000 0.904 91 L HN -0.145 nan 8.230 nan 0.000 0.435 92 V N -0.266 119.786 119.914 0.230 0.000 2.250 92 V HA -0.395 3.724 4.120 -0.001 0.000 0.253 92 V C 2.421 178.469 176.094 -0.077 0.000 1.065 92 V CA 2.122 64.511 62.300 0.149 0.000 1.039 92 V CB -0.733 31.103 31.823 0.023 0.000 0.647 92 V HN 0.518 nan 8.190 nan 0.000 0.446 93 H N -1.539 117.528 119.070 -0.004 0.000 2.418 93 H HA 0.051 4.606 4.556 -0.001 0.000 0.300 93 H C 2.479 177.612 175.328 -0.325 0.000 1.041 93 H CA 0.966 56.888 56.048 -0.210 0.000 1.364 93 H CB 0.029 29.512 29.762 -0.465 0.000 1.439 93 H HN 0.416 nan 8.280 nan 0.000 0.540 94 Q N 0.304 119.918 119.800 -0.310 0.000 2.050 94 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 94 Q C 1.942 177.779 176.000 -0.272 0.000 0.980 94 Q CA 1.465 56.979 55.803 -0.481 0.000 0.840 94 Q CB -0.159 27.938 28.738 -1.068 0.000 0.898 94 Q HN 0.667 nan 8.270 nan 0.000 0.424 95 H N -1.869 116.997 119.070 -0.339 0.000 2.334 95 H HA 0.039 4.594 4.556 -0.001 0.000 0.315 95 H C 1.380 176.610 175.328 -0.164 0.000 1.056 95 H CA 0.306 56.150 56.048 -0.340 0.000 1.418 95 H CB 0.446 29.820 29.762 -0.647 0.000 1.464 95 H HN 0.076 nan 8.280 nan 0.000 0.587 96 F N 1.107 121.195 119.950 0.230 0.000 2.569 96 F HA 0.045 4.572 4.527 -0.001 0.000 0.295 96 F C 2.353 178.260 175.800 0.178 0.000 1.115 96 F CA 0.582 58.742 58.000 0.267 0.000 1.450 96 F CB -0.294 38.799 39.000 0.155 0.000 1.107 96 F HN 0.314 nan 8.300 nan 0.000 0.563 97 E N 1.529 121.823 120.200 0.156 0.000 2.118 97 E HA -0.258 4.092 4.350 -0.001 0.000 0.195 97 E C 2.405 178.997 176.600 -0.013 0.000 0.992 97 E CA 1.488 57.912 56.400 0.040 0.000 0.804 97 E CB -0.041 29.633 29.700 -0.045 0.000 0.741 97 E HN 0.485 nan 8.360 nan 0.000 0.458 98 R N -0.230 120.174 120.500 -0.160 0.000 2.105 98 R HA -0.170 4.169 4.340 -0.001 0.000 0.239 98 R C 1.868 178.009 176.300 -0.266 0.000 1.135 98 R CA 1.883 57.804 56.100 -0.298 0.000 0.967 98 R CB -0.867 29.146 30.300 -0.477 0.000 0.861 98 R HN 0.170 nan 8.270 nan 0.000 0.442 99 F N 1.037 121.027 119.950 0.066 0.000 2.407 99 F HA 0.122 4.648 4.527 -0.001 0.000 0.299 99 F C 1.933 177.756 175.800 0.039 0.000 1.097 99 F CA 0.605 58.638 58.000 0.055 0.000 1.422 99 F CB -0.086 38.954 39.000 0.067 0.000 1.067 99 F HN -0.080 nan 8.300 nan 0.000 0.539 100 L N -0.775 120.559 121.223 0.185 0.000 2.357 100 L HA 0.125 4.464 4.340 -0.001 0.000 0.211 100 L C 0.639 177.553 176.870 0.073 0.000 1.075 100 L CA -0.067 54.848 54.840 0.125 0.000 0.830 100 L CB -0.014 42.115 42.059 0.117 0.000 0.996 100 L HN -0.132 nan 8.230 nan 0.000 0.467 101 I N 1.730 122.328 120.570 0.048 0.000 2.517 101 I HA 0.124 4.293 4.170 -0.001 0.000 0.285 101 I C 1.366 177.500 176.117 0.029 0.000 1.106 101 I CA 0.861 62.179 61.300 0.030 0.000 1.402 101 I CB -0.257 37.748 38.000 0.008 0.000 1.399 101 I HN 0.428 nan 8.210 nan 0.000 0.535 102 G N 4.830 113.649 108.800 0.032 0.000 2.176 102 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.253 102 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.253 102 G C 0.421 175.343 174.900 0.036 0.000 0.979 102 G CA 0.085 45.203 45.100 0.030 0.000 0.641 102 G HN 0.982 nan 8.290 nan 0.000 0.530 103 A N -0.098 122.747 122.820 0.043 0.000 2.302 103 A HA 0.586 4.905 4.320 -0.001 0.000 0.285 103 A C 0.249 177.854 177.584 0.035 0.000 1.105 103 A CA 0.017 52.078 52.037 0.040 0.000 0.816 103 A CB 0.560 19.589 19.000 0.049 0.000 1.067 103 A HN 0.287 nan 8.150 nan 0.000 0.489 104 D N 2.113 122.525 120.400 0.020 0.000 2.401 104 D HA 0.127 4.766 4.640 -0.001 0.000 0.254 104 D C -1.363 174.916 176.300 -0.036 0.000 1.192 104 D CA -1.165 52.839 54.000 0.007 0.000 0.885 104 D CB 1.164 41.947 40.800 -0.029 0.000 1.147 104 D HN 0.227 nan 8.370 nan 0.000 0.478 105 P HA -0.072 nan 4.420 nan 0.000 0.226 105 P C 0.899 178.059 177.300 -0.233 0.000 1.153 105 P CA 0.591 63.644 63.100 -0.078 0.000 0.777 105 P CB 0.288 31.998 31.700 0.017 0.000 0.794 106 R N -0.391 119.915 120.500 -0.323 0.000 2.285 106 R HA 0.015 4.354 4.340 -0.001 0.000 0.213 106 R C 0.533 176.667 176.300 -0.278 0.000 1.068 106 R CA 0.395 56.248 56.100 -0.412 0.000 1.004 106 R CB -0.730 29.253 30.300 -0.530 0.000 0.873 106 R HN 0.150 nan 8.270 nan 0.000 0.467 107 N N 0.982 119.571 118.700 -0.185 0.000 3.111 107 N HA -0.029 4.711 4.740 -0.001 0.000 0.302 107 N C 0.787 176.244 175.510 -0.089 0.000 1.317 107 N CA 0.305 53.290 53.050 -0.109 0.000 1.151 107 N CB 0.473 38.926 38.487 -0.057 0.000 1.456 107 N HN 0.240 nan 8.380 nan 0.000 0.547 108 T N -2.471 112.000 114.554 -0.137 0.000 2.746 108 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 108 T C 1.629 176.352 174.700 0.037 0.000 1.039 108 T CA 0.884 62.930 62.100 -0.089 0.000 1.142 108 T CB 0.072 68.847 68.868 -0.156 0.000 0.866 108 T HN 0.090 nan 8.240 nan 0.000 0.444 109 N N 1.493 120.213 118.700 0.033 0.000 2.084 109 N HA 0.001 4.741 4.740 -0.001 0.000 0.190 109 N C 1.805 177.376 175.510 0.101 0.000 1.030 109 N CA 1.089 54.183 53.050 0.075 0.000 0.849 109 N CB -0.747 37.766 38.487 0.044 0.000 1.012 109 N HN 0.316 nan 8.380 nan 0.000 0.423 110 L N 1.354 122.608 121.223 0.050 0.000 1.970 110 L HA -0.064 4.275 4.340 -0.001 0.000 0.212 110 L C 2.045 178.931 176.870 0.027 0.000 1.071 110 L CA 1.464 56.327 54.840 0.038 0.000 0.751 110 L CB -0.803 41.269 42.059 0.022 0.000 0.889 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 L N -1.512 119.729 121.223 0.029 0.000 2.127 111 L HA -0.235 4.104 4.340 -0.001 0.000 0.211 111 L C 2.465 179.321 176.870 -0.024 0.000 1.089 111 L CA 1.497 56.341 54.840 0.007 0.000 0.757 111 L CB -0.666 41.408 42.059 0.025 0.000 0.899 111 L HN 0.367 nan 8.230 nan 0.000 0.434 112 F N 1.013 120.917 119.950 -0.076 0.000 2.113 112 F HA -0.165 4.361 4.527 -0.001 0.000 0.297 112 F C 2.577 178.336 175.800 -0.068 0.000 1.103 112 F CA 1.436 59.391 58.000 -0.075 0.000 1.248 112 F CB -0.041 38.938 39.000 -0.034 0.000 0.999 112 F HN -0.039 nan 8.300 nan 0.000 0.475 113 E N 0.835 121.020 120.200 -0.025 0.000 2.110 113 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 113 E C 1.105 177.593 176.600 -0.186 0.000 0.988 113 E CA 0.695 57.047 56.400 -0.080 0.000 0.804 113 E CB -0.562 29.174 29.700 0.059 0.000 0.745 113 E HN 0.605 nan 8.360 nan 0.000 0.458 117 R N 0.804 121.252 120.500 -0.086 0.000 2.153 117 R HA 0.137 4.476 4.340 -0.001 0.000 0.218 117 R C 2.096 178.391 176.300 -0.009 0.000 1.072 117 R CA 0.984 57.075 56.100 -0.016 0.000 0.990 117 R CB -0.114 30.215 30.300 0.048 0.000 0.889 117 R HN 0.387 nan 8.270 nan 0.000 0.452 118 A N 1.201 124.003 122.820 -0.031 0.000 1.898 118 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 118 A C 1.462 179.234 177.584 0.315 0.000 1.181 118 A CA 1.345 53.485 52.037 0.171 0.000 0.620 118 A CB -0.276 18.829 19.000 0.175 0.000 0.819 118 A HN 0.391 nan 8.150 nan 0.000 0.442 122 Y N 0.036 119.969 120.300 -0.612 0.000 2.666 122 Y HA 0.881 5.430 4.550 -0.001 0.000 0.260 122 Y C 0.895 176.597 175.900 -0.329 0.000 1.089 122 Y CA -0.383 57.447 58.100 -0.451 0.000 1.246 122 Y CB 0.079 38.185 38.460 -0.590 0.000 1.353 122 Y HN 0.133 nan 8.280 nan 0.000 0.558 123 G N 0.795 109.159 108.800 -0.728 0.000 3.306 123 G HA2 0.412 4.371 3.960 -0.001 0.000 0.202 123 G HA3 0.412 4.371 3.960 -0.001 0.000 0.202 123 G C 0.358 174.991 174.900 -0.444 0.000 1.673 123 G CA -0.042 44.667 45.100 -0.651 0.000 0.776 123 G HN 0.136 nan 8.290 nan 0.000 0.740 124 R N -1.157 119.031 120.500 -0.519 0.000 1.384 124 R HA -0.161 4.178 4.340 -0.001 0.000 0.053 124 R C 0.198 176.438 176.300 -0.102 0.000 0.951 124 R CA 2.058 57.979 56.100 -0.299 0.000 1.970 124 R CB -1.436 28.783 30.300 -0.134 0.000 0.294 124 R HN 0.403 nan 8.270 nan 0.000 0.723 125 K N 1.186 121.445 120.400 -0.234 0.000 2.238 125 K HA 0.588 4.908 4.320 -0.001 0.000 0.239 125 K C 0.648 176.788 176.600 -0.767 0.000 0.987 125 K CA 0.156 56.149 56.287 -0.491 0.000 0.857 125 K CB 1.974 34.334 32.500 -0.233 0.000 1.154 125 K HN 0.459 nan 8.250 nan 0.000 0.439 126 G N 0.592 108.480 108.800 -1.519 0.000 2.484 126 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.225 126 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.225 126 G C 0.445 174.944 174.900 -0.667 0.000 1.250 126 G CA 0.075 44.636 45.100 -0.899 0.000 0.926 126 G HN 0.500 nan 8.290 nan 0.000 0.581 127 L N 2.311 123.297 121.223 -0.396 0.000 2.012 127 L HA 0.098 4.437 4.340 -0.001 0.000 0.210 127 L C 0.433 177.179 176.870 -0.207 0.000 1.073 127 L CA 3.619 58.277 54.840 -0.305 0.000 0.748 127 L CB -1.339 40.639 42.059 -0.135 0.000 0.891 127 L HN 0.452 nan 8.230 nan 0.000 0.431 128 P HA -0.111 nan 4.420 nan 0.000 0.220 128 P C 1.857 179.120 177.300 -0.062 0.000 1.148 128 P CA 1.110 64.208 63.100 -0.003 0.000 0.803 128 P CB -0.113 31.516 31.700 -0.119 0.000 0.782 129 I N -0.380 120.076 120.570 -0.190 0.000 2.439 129 I HA -0.101 4.068 4.170 -0.001 0.000 0.251 129 I C 2.176 178.265 176.117 -0.047 0.000 1.139 129 I CA 1.116 62.353 61.300 -0.105 0.000 1.438 129 I CB -1.902 36.056 38.000 -0.071 0.000 1.085 129 I HN -0.082 nan 8.210 nan 0.000 0.427 130 A N 0.886 123.601 122.820 -0.176 0.000 1.972 130 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 130 A C 2.506 180.184 177.584 0.156 0.000 1.169 130 A CA 1.467 53.453 52.037 -0.085 0.000 0.635 130 A CB -0.753 17.956 19.000 -0.485 0.000 0.810 130 A HN 0.258 nan 8.150 nan 0.000 0.446 131 V N 0.138 120.130 119.914 0.129 0.000 2.358 131 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 131 V C 2.357 178.509 176.094 0.097 0.000 1.047 131 V CA 1.893 64.345 62.300 0.254 0.000 1.035 131 V CB -0.743 31.263 31.823 0.306 0.000 0.658 131 V HN 0.576 nan 8.190 nan 0.000 0.452 132 I N 0.247 120.748 120.570 -0.114 0.000 2.286 132 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 132 I C 2.578 178.706 176.117 0.018 0.000 1.115 132 I CA 1.390 62.562 61.300 -0.213 0.000 1.392 132 I CB -0.449 37.381 38.000 -0.284 0.000 1.065 132 I HN 0.230 nan 8.210 nan 0.000 0.418 133 S N 0.485 116.239 115.700 0.090 0.000 2.370 133 S HA -0.142 4.327 4.470 -0.001 0.000 0.226 133 S C 2.093 176.714 174.600 0.035 0.000 1.033 133 S CA 1.379 59.638 58.200 0.099 0.000 1.011 133 S CB -0.306 62.984 63.200 0.150 0.000 0.852 133 S HN 0.244 nan 8.310 nan 0.000 0.457 134 V N 1.467 121.412 119.914 0.052 0.000 2.453 134 V HA -0.080 4.039 4.120 -0.001 0.000 0.247 134 V C 2.021 178.102 176.094 -0.021 0.000 1.048 134 V CA 1.216 63.483 62.300 -0.055 0.000 1.049 134 V CB -0.627 31.123 31.823 -0.121 0.000 0.672 134 V HN 0.378 nan 8.190 nan 0.000 0.457 135 I N 0.682 121.281 120.570 0.050 0.000 2.226 135 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 135 I C 2.307 178.462 176.117 0.064 0.000 1.100 135 I CA 2.153 63.487 61.300 0.056 0.000 1.374 135 I CB -0.348 37.678 38.000 0.042 0.000 1.057 135 I HN 0.371 nan 8.210 nan 0.000 0.413 136 D N 0.648 121.098 120.400 0.083 0.000 2.097 136 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 136 D C 2.218 178.677 176.300 0.265 0.000 0.989 136 D CA 1.374 55.472 54.000 0.164 0.000 0.827 136 D CB -0.054 40.863 40.800 0.195 0.000 0.966 136 D HN 0.235 nan 8.370 nan 0.000 0.456 137 L N -0.045 121.256 121.223 0.130 0.000 2.083 137 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 137 L C 2.566 179.560 176.870 0.207 0.000 1.083 137 L CA 1.058 55.955 54.840 0.096 0.000 0.752 137 L CB -0.465 41.310 42.059 -0.474 0.000 0.899 137 L HN 0.106 nan 8.230 nan 0.000 0.433 138 A N 0.030 122.901 122.820 0.084 0.000 1.898 138 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 138 A C 2.247 179.902 177.584 0.119 0.000 1.181 138 A CA 1.215 53.317 52.037 0.108 0.000 0.620 138 A CB -0.632 18.426 19.000 0.098 0.000 0.819 138 A HN 0.328 nan 8.150 nan 0.000 0.442 139 L N -2.467 118.810 121.223 0.090 0.000 2.043 139 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 139 L C 2.595 179.430 176.870 -0.058 0.000 1.075 139 L CA 1.632 56.464 54.840 -0.013 0.000 0.752 139 L CB -0.466 41.533 42.059 -0.101 0.000 0.891 139 L HN 0.628 nan 8.230 nan 0.000 0.432 140 W N 0.196 121.537 121.300 0.067 0.000 2.381 140 W HA -0.210 4.449 4.660 -0.002 0.000 0.301 140 W C 2.417 178.863 176.519 -0.120 0.000 1.205 140 W CA 1.313 58.658 57.345 0.001 0.000 1.285 140 W CB -0.318 29.188 29.460 0.077 0.000 1.133 140 W HN 0.212 nan 8.180 nan 0.000 0.521 141 D N 0.202 120.730 120.400 0.213 0.000 2.104 141 D HA -0.225 4.414 4.640 -0.001 0.000 0.194 141 D C 2.035 178.320 176.300 -0.026 0.000 0.994 141 D CA 1.564 55.586 54.000 0.035 0.000 0.830 141 D CB -0.377 40.478 40.800 0.091 0.000 0.959 141 D HN 0.018 nan 8.370 nan 0.000 0.452 142 L N 0.173 121.404 121.223 0.013 0.000 1.994 142 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 142 L C 2.230 179.118 176.870 0.031 0.000 1.071 142 L CA 1.573 56.424 54.840 0.019 0.000 0.745 142 L CB -0.683 41.401 42.059 0.042 0.000 0.892 142 L HN 0.171 nan 8.230 nan 0.000 0.431 143 L N -0.441 120.793 121.223 0.018 0.000 2.042 143 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 143 L C 2.552 179.464 176.870 0.070 0.000 1.076 143 L CA 1.430 56.305 54.840 0.058 0.000 0.749 143 L CB -1.462 40.516 42.059 -0.135 0.000 0.893 143 L HN 0.510 nan 8.230 nan 0.000 0.432 144 G N -0.340 108.468 108.800 0.013 0.000 2.422 144 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 144 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 144 G C 1.715 176.607 174.900 -0.013 0.000 1.146 144 G CA 0.623 45.713 45.100 -0.017 0.000 0.769 144 G HN 0.281 nan 8.290 nan 0.000 0.547 145 K N -0.199 120.189 120.400 -0.019 0.000 2.025 145 K HA 0.029 4.348 4.320 -0.001 0.000 0.207 145 K C 2.632 179.222 176.600 -0.016 0.000 1.049 145 K CA 0.913 57.191 56.287 -0.015 0.000 0.933 145 K CB -0.284 32.206 32.500 -0.015 0.000 0.714 145 K HN 0.167 nan 8.250 nan 0.000 0.438 146 V N 1.542 121.443 119.914 -0.022 0.000 2.282 146 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 146 V C 2.068 178.123 176.094 -0.066 0.000 1.057 146 V CA 1.759 64.003 62.300 -0.093 0.000 1.032 146 V CB -0.435 31.261 31.823 -0.212 0.000 0.645 146 V HN 0.288 nan 8.190 nan 0.000 0.447 147 R N -0.282 120.228 120.500 0.018 0.000 2.307 147 R HA 0.034 4.373 4.340 -0.001 0.000 0.199 147 R C 0.991 177.296 176.300 0.009 0.000 1.000 147 R CA 0.420 56.544 56.100 0.039 0.000 1.023 147 R CB -0.587 29.768 30.300 0.092 0.000 0.908 147 R HN 0.683 nan 8.270 nan 0.000 0.473 148 N N 1.344 120.043 118.700 -0.002 0.000 2.740 148 N HA -0.175 4.564 4.740 -0.001 0.000 0.248 148 N C -1.295 174.212 175.510 -0.005 0.000 1.062 148 N CA 0.522 53.571 53.050 -0.003 0.000 0.704 148 N CB -0.314 38.171 38.487 -0.003 0.000 0.968 148 N HN 0.387 nan 8.380 nan 0.000 0.547 149 E N -0.281 119.912 120.200 -0.011 0.000 2.340 149 E HA 0.412 4.761 4.350 -0.001 0.000 0.273 149 E C -2.744 173.831 176.600 -0.041 0.000 0.891 149 E CA -1.841 54.539 56.400 -0.033 0.000 0.757 149 E CB 2.169 31.845 29.700 -0.039 0.000 1.231 149 E HN 0.094 nan 8.360 nan 0.000 0.439 150 P HA 0.012 nan 4.420 nan 0.000 0.275 150 P C 0.924 178.194 177.300 -0.050 0.000 1.227 150 P CA -0.201 62.913 63.100 0.023 0.000 0.781 150 P CB 0.816 32.611 31.700 0.158 0.000 0.906 151 V N 2.599 122.447 119.914 -0.108 0.000 2.317 151 V HA -0.299 3.820 4.120 -0.001 0.000 0.251 151 V C 2.081 178.197 176.094 0.036 0.000 1.065 151 V CA 2.410 64.602 62.300 -0.179 0.000 1.049 151 V CB -1.681 29.671 31.823 -0.784 0.000 0.651 151 V HN 0.679 nan 8.190 nan 0.000 0.450 152 Y N 0.606 121.039 120.300 0.222 0.000 2.333 152 Y HA -0.085 4.464 4.550 -0.002 0.000 0.290 152 Y C 2.269 178.197 175.900 0.046 0.000 1.144 152 Y CA 1.078 59.251 58.100 0.121 0.000 1.228 152 Y CB -0.446 38.067 38.460 0.089 0.000 0.985 152 Y HN 0.014 nan 8.280 nan 0.000 0.542 153 R N 0.950 121.127 120.500 -0.539 0.000 2.313 153 R HA 0.182 4.521 4.340 -0.001 0.000 0.199 153 R C 1.341 177.559 176.300 -0.137 0.000 0.958 153 R CA 0.493 56.350 56.100 -0.405 0.000 1.047 153 R CB -0.221 29.801 30.300 -0.463 0.000 0.955 153 R HN 0.523 nan 8.270 nan 0.000 0.481 154 L N 0.216 121.408 121.223 -0.051 0.000 2.590 154 L HA 0.254 4.593 4.340 -0.001 0.000 0.227 154 L C 1.612 178.536 176.870 0.090 0.000 1.099 154 L CA 0.347 55.225 54.840 0.064 0.000 0.872 154 L CB 0.098 42.273 42.059 0.194 0.000 1.088 154 L HN 0.026 nan 8.230 nan 0.000 0.479 155 I N -3.970 116.609 120.570 0.014 0.000 3.936 155 I HA 0.563 4.732 4.170 -0.001 0.000 0.330 155 I C 0.911 177.023 176.117 -0.008 0.000 1.509 155 I CA 0.262 61.548 61.300 -0.022 0.000 1.126 155 I CB 0.602 38.508 38.000 -0.156 0.000 1.115 155 I HN 0.085 nan 8.210 nan 0.000 0.424 156 G N 0.377 109.179 108.800 0.003 0.000 2.273 156 G HA2 0.198 4.157 3.960 -0.001 0.000 0.162 156 G HA3 0.198 4.157 3.960 -0.001 0.000 0.162 156 G C 0.636 175.542 174.900 0.009 0.000 1.006 156 G CA -0.251 44.847 45.100 -0.003 0.000 0.704 156 G HN 1.288 nan 8.290 nan 0.000 0.487 157 G N -0.268 108.550 108.800 0.029 0.000 2.632 157 G HA2 0.375 4.334 3.960 -0.001 0.000 0.224 157 G HA3 0.375 4.334 3.960 -0.001 0.000 0.224 157 G C 0.294 175.306 174.900 0.187 0.000 1.341 157 G CA 0.933 46.072 45.100 0.064 0.000 0.880 157 G HN 2.098 nan 8.290 nan 0.000 0.566 158 A N -0.593 122.340 122.820 0.189 0.000 2.276 158 A HA 0.775 5.094 4.320 -0.001 0.000 0.316 158 A C 1.248 178.846 177.584 0.024 0.000 1.229 158 A CA 0.988 53.101 52.037 0.128 0.000 0.851 158 A CB 0.914 20.002 19.000 0.147 0.000 1.165 158 A HN 2.201 nan 8.150 nan 0.000 0.513 159 T N -0.754 113.782 114.554 -0.030 0.000 3.081 159 T HA 0.210 4.559 4.350 -0.001 0.000 0.250 159 T C 0.468 175.134 174.700 -0.057 0.000 1.100 159 T CA 0.561 62.631 62.100 -0.051 0.000 1.038 159 T CB -0.463 68.356 68.868 -0.081 0.000 0.962 159 T HN 0.789 nan 8.240 nan 0.000 0.516 160 K N 0.719 121.082 120.400 -0.062 0.000 2.555 160 K HA 0.360 4.679 4.320 -0.001 0.000 0.279 160 K C -0.059 176.505 176.600 -0.059 0.000 0.986 160 K CA -0.750 55.501 56.287 -0.060 0.000 0.880 160 K CB 1.414 33.871 32.500 -0.072 0.000 1.474 160 K HN 0.130 nan 8.250 nan 0.000 0.433 161 E N 0.634 120.806 120.200 -0.046 0.000 2.318 161 E HA 0.008 4.357 4.350 -0.001 0.000 0.193 161 E C 0.245 176.823 176.600 -0.036 0.000 0.998 161 E CA 0.091 56.469 56.400 -0.037 0.000 0.859 161 E CB 0.473 30.161 29.700 -0.021 0.000 0.812 161 E HN 0.443 nan 8.360 nan 0.000 0.492 162 R N 0.715 121.196 120.500 -0.033 0.000 2.628 162 R HA 0.438 4.777 4.340 -0.001 0.000 0.288 162 R C -1.711 174.590 176.300 0.001 0.000 0.980 162 R CA -0.724 55.383 56.100 0.012 0.000 0.891 162 R CB 1.413 31.708 30.300 -0.009 0.000 1.188 162 R HN 0.048 nan 8.270 nan 0.000 0.450 163 L N 3.964 125.210 121.223 0.039 0.000 2.265 163 L HA 0.334 4.673 4.340 -0.001 0.000 0.289 163 L C -0.708 176.204 176.870 0.070 0.000 1.033 163 L CA -0.333 54.491 54.840 -0.027 0.000 0.814 163 L CB 1.499 43.496 42.059 -0.104 0.000 1.203 163 L HN 0.553 nan 8.230 nan 0.000 0.423 164 D N 3.271 123.712 120.400 0.068 0.000 2.210 164 D HA 0.384 5.023 4.640 -0.001 0.000 0.249 164 D C -0.864 175.630 176.300 0.323 0.000 1.062 164 D CA 0.202 54.370 54.000 0.280 0.000 0.891 164 D CB 1.405 42.337 40.800 0.219 0.000 1.186 164 D HN 0.070 nan 8.370 nan 0.000 0.432 165 F N 1.566 121.820 119.950 0.506 0.000 2.520 165 F HA 0.282 4.808 4.527 -0.002 0.000 0.322 165 F C 0.107 176.102 175.800 0.326 0.000 1.103 165 F CA -1.194 57.061 58.000 0.425 0.000 0.926 165 F CB 1.199 40.404 39.000 0.341 0.000 1.154 165 F HN 0.227 nan 8.300 nan 0.000 0.453 166 Y N 0.825 121.146 120.300 0.035 0.000 2.432 166 Y HA 0.693 5.242 4.550 -0.002 0.000 0.322 166 Y C -0.588 175.223 175.900 -0.148 0.000 1.246 166 Y CA -1.798 56.061 58.100 -0.401 0.000 1.268 166 Y CB 0.911 38.720 38.460 -1.085 0.000 1.276 166 Y HN 0.639 nan 8.280 nan 0.000 0.499 167 C N 2.263 121.370 119.300 -0.321 0.000 2.379 167 C HA 0.661 5.120 4.460 -0.001 0.000 0.323 167 C C -0.412 174.414 174.990 -0.272 0.000 1.262 167 C CA -0.126 58.541 59.018 -0.585 0.000 1.581 167 C CB 0.337 27.375 27.740 -1.170 0.000 2.221 167 C HN 0.961 nan 8.230 nan 0.000 0.497 168 T N 4.430 118.860 114.554 -0.207 0.000 2.749 168 T HA 0.769 5.118 4.350 -0.001 0.000 0.287 168 T C 0.301 174.936 174.700 -0.108 0.000 0.970 168 T CA 0.301 62.358 62.100 -0.071 0.000 0.980 168 T CB 1.107 69.999 68.868 0.039 0.000 0.924 168 T HN 1.379 nan 8.240 nan 0.000 0.456 169 G N 3.821 112.468 108.800 -0.254 0.000 2.324 169 G HA2 0.337 4.296 3.960 -0.001 0.000 0.293 169 G HA3 0.337 4.296 3.960 -0.001 0.000 0.293 169 G C -2.629 171.863 174.900 -0.680 0.000 1.297 169 G CA -0.848 43.849 45.100 -0.671 0.000 0.853 169 G HN 0.297 nan 8.290 nan 0.000 0.535 170 P HA 0.160 nan 4.420 nan 0.000 0.231 170 P C -0.079 177.059 177.300 -0.269 0.000 1.168 170 P CA 0.947 63.754 63.100 -0.489 0.000 0.779 170 P CB 0.490 31.885 31.700 -0.509 0.000 0.844 171 E N 0.837 120.852 120.200 -0.308 0.000 2.489 171 E HA 0.198 4.547 4.350 -0.001 0.000 0.232 171 E C -1.999 174.498 176.600 -0.171 0.000 0.990 171 E CA -1.824 54.471 56.400 -0.176 0.000 0.768 171 E CB 1.566 31.175 29.700 -0.151 0.000 1.270 171 E HN 0.276 nan 8.360 nan 0.000 0.423 172 P HA -0.094 nan 4.420 nan 0.000 0.236 172 P C 1.268 178.498 177.300 -0.117 0.000 1.177 172 P CA 0.811 63.868 63.100 -0.070 0.000 0.773 172 P CB 0.144 31.828 31.700 -0.027 0.000 0.878 173 T N -2.070 112.399 114.554 -0.142 0.000 2.821 173 T HA -0.045 4.304 4.350 -0.001 0.000 0.267 173 T C 2.081 176.677 174.700 -0.173 0.000 1.046 173 T CA 1.197 63.176 62.100 -0.203 0.000 1.139 173 T CB -1.088 67.695 68.868 -0.141 0.000 0.871 173 T HN 0.004 nan 8.240 nan 0.000 0.454 174 A N 2.180 124.930 122.820 -0.118 0.000 1.883 174 A HA 0.240 4.560 4.320 -0.001 0.000 0.217 174 A C 2.873 180.438 177.584 -0.032 0.000 1.186 174 A CA 2.172 54.163 52.037 -0.077 0.000 0.624 174 A CB -1.514 17.439 19.000 -0.078 0.000 0.822 174 A HN 0.791 nan 8.150 nan 0.000 0.444 175 A N -0.393 122.405 122.820 -0.036 0.000 1.908 175 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 175 A C 2.151 179.836 177.584 0.170 0.000 1.181 175 A CA 2.084 54.174 52.037 0.089 0.000 0.627 175 A CB -0.501 18.509 19.000 0.018 0.000 0.818 175 A HN 0.564 nan 8.150 nan 0.000 0.445 176 K N -0.180 120.124 120.400 -0.159 0.000 2.063 176 K HA -0.038 4.281 4.320 -0.001 0.000 0.208 176 K C 1.256 177.766 176.600 -0.149 0.000 1.048 176 K CA 0.874 56.907 56.287 -0.422 0.000 0.928 176 K CB -0.414 31.491 32.500 -0.992 0.000 0.713 176 K HN 0.502 nan 8.250 nan 0.000 0.442 180 F N 1.929 121.968 119.950 0.148 0.000 2.629 180 F HA 0.134 4.660 4.527 -0.001 0.000 0.369 180 F C 2.040 178.001 175.800 0.269 0.000 1.125 180 F CA 0.225 58.332 58.000 0.178 0.000 1.330 180 F CB 0.538 39.593 39.000 0.091 0.000 1.071 180 F HN 0.408 nan 8.300 nan 0.000 0.595 181 W N 1.772 123.272 121.300 0.332 0.000 2.678 181 W HA 0.391 5.051 4.660 -0.001 0.000 0.256 181 W C 0.021 176.462 176.519 -0.130 0.000 1.280 181 W CA 0.623 58.057 57.345 0.148 0.000 1.345 181 W CB -0.526 28.948 29.460 0.024 0.000 1.118 181 W HN 0.499 nan 8.180 nan 0.000 0.629 182 G N 0.050 108.455 108.800 -0.658 0.000 2.692 182 G HA2 0.484 4.443 3.960 -0.001 0.000 0.291 182 G HA3 0.484 4.443 3.960 -0.001 0.000 0.291 182 G C -1.496 173.009 174.900 -0.659 0.000 1.423 182 G CA -0.307 44.067 45.100 -1.209 0.000 0.843 182 G HN 0.204 nan 8.290 nan 0.000 0.486 183 G N -0.264 108.147 108.800 -0.647 0.000 2.643 183 G HA2 0.571 4.530 3.960 -0.001 0.000 0.305 183 G HA3 0.571 4.530 3.960 -0.001 0.000 0.305 183 G C -1.079 173.581 174.900 -0.399 0.000 1.387 183 G CA -0.618 44.311 45.100 -0.286 0.000 0.982 183 G HN 0.548 nan 8.290 nan 0.000 0.501 184 K N 1.825 122.062 120.400 -0.272 0.000 2.339 184 K HA 0.549 4.868 4.320 -0.001 0.000 0.264 184 K C 0.005 176.483 176.600 -0.202 0.000 0.986 184 K CA -0.629 55.499 56.287 -0.265 0.000 0.866 184 K CB 1.459 33.910 32.500 -0.082 0.000 1.103 184 K HN 0.461 nan 8.250 nan 0.000 0.441 185 V N 1.944 121.712 119.914 -0.242 0.000 2.612 185 V HA 0.676 4.795 4.120 -0.001 0.000 0.301 185 V C -2.554 173.546 176.094 0.010 0.000 1.046 185 V CA -2.417 59.777 62.300 -0.177 0.000 0.946 185 V CB 1.036 32.645 31.823 -0.356 0.000 1.003 185 V HN 0.674 nan 8.190 nan 0.000 0.459 186 P HA 0.390 nan 4.420 nan 0.000 0.286 186 P C -0.739 176.601 177.300 0.067 0.000 1.261 186 P CA -0.672 62.506 63.100 0.129 0.000 0.821 186 P CB 1.398 33.209 31.700 0.184 0.000 1.013 187 L N 6.037 127.292 121.223 0.054 0.000 2.418 187 L HA 0.194 4.533 4.340 -0.001 0.000 0.274 187 L C -1.438 175.300 176.870 -0.219 0.000 1.135 187 L CA -1.636 53.187 54.840 -0.028 0.000 0.870 187 L CB 0.237 42.380 42.059 0.140 0.000 1.154 187 L HN 0.301 nan 8.230 nan 0.000 0.462 188 P HA -0.075 nan 4.420 nan 0.000 0.218 188 P C -0.331 176.522 177.300 -0.744 0.000 1.152 188 P CA 1.132 63.765 63.100 -0.778 0.000 0.826 188 P CB 0.145 31.121 31.700 -1.207 0.000 0.790 189 F N 0.235 120.135 119.950 -0.083 0.000 2.495 189 F HA 0.316 4.842 4.527 -0.001 0.000 0.327 189 F C 1.189 176.955 175.800 -0.056 0.000 1.103 189 F CA -1.122 56.855 58.000 -0.039 0.000 0.949 189 F CB 0.707 39.706 39.000 -0.002 0.000 1.142 189 F HN 0.041 nan 8.300 nan 0.000 0.457 190 C N 2.003 121.341 119.300 0.064 0.000 2.347 190 C HA 0.514 4.973 4.460 -0.001 0.000 0.366 190 C C -1.434 173.337 174.990 -0.366 0.000 1.241 190 C CA -1.738 57.179 59.018 -0.167 0.000 2.360 190 C CB 1.503 29.139 27.740 -0.173 0.000 2.290 190 C HN 0.687 nan 8.230 nan 0.000 0.587 191 P HA -0.077 nan 4.420 nan 0.000 0.218 191 P C 0.768 177.871 177.300 -0.328 0.000 1.146 191 P CA 1.667 64.293 63.100 -0.791 0.000 0.813 191 P CB -0.036 31.277 31.700 -0.646 0.000 0.778 192 D N -1.330 118.915 120.400 -0.258 0.000 2.347 192 D HA -0.072 4.567 4.640 -0.001 0.000 0.215 192 D C 1.034 177.273 176.300 -0.102 0.000 0.976 192 D CA 0.747 54.642 54.000 -0.174 0.000 0.884 192 D CB -0.525 40.146 40.800 -0.215 0.000 0.915 192 D HN 0.186 nan 8.370 nan 0.000 0.526 193 D N 0.230 120.584 120.400 -0.076 0.000 2.363 193 D HA 0.108 4.747 4.640 -0.001 0.000 0.226 193 D C 1.529 177.804 176.300 -0.042 0.000 1.020 193 D CA 0.634 54.612 54.000 -0.036 0.000 0.892 193 D CB 0.398 41.204 40.800 0.010 0.000 0.900 193 D HN 0.195 nan 8.370 nan 0.000 0.531 194 G N 1.010 109.781 108.800 -0.049 0.000 2.539 194 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.256 194 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.256 194 G C 0.673 175.513 174.900 -0.099 0.000 1.233 194 G CA 0.038 45.088 45.100 -0.084 0.000 0.936 194 G HN 0.344 nan 8.290 nan 0.000 0.571 195 H N 0.774 119.871 119.070 0.046 0.000 2.502 195 H HA 0.061 4.616 4.556 -0.001 0.000 0.283 195 H C 2.521 177.847 175.328 -0.004 0.000 1.015 195 H CA 1.245 57.308 56.048 0.026 0.000 1.298 195 H CB 0.188 29.955 29.762 0.008 0.000 1.411 195 H HN 0.488 nan 8.280 nan 0.000 0.556 196 E N 0.797 121.034 120.200 0.062 0.000 2.028 196 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 196 E C 2.506 179.029 176.600 -0.128 0.000 0.988 196 E CA 0.860 57.240 56.400 -0.034 0.000 0.799 196 E CB -0.290 29.372 29.700 -0.064 0.000 0.755 196 E HN 0.498 nan 8.360 nan 0.000 0.447 197 G N 1.587 110.294 108.800 -0.155 0.000 2.440 197 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 197 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 197 G C 1.726 176.637 174.900 0.019 0.000 1.154 197 G CA 0.889 45.854 45.100 -0.225 0.000 0.767 197 G HN 0.260 nan 8.290 nan 0.000 0.552 198 L N -0.068 121.225 121.223 0.118 0.000 2.046 198 L HA 0.019 4.358 4.340 -0.001 0.000 0.208 198 L C 3.040 179.959 176.870 0.082 0.000 1.077 198 L CA 1.424 56.336 54.840 0.120 0.000 0.747 198 L CB -0.187 41.861 42.059 -0.018 0.000 0.896 198 L HN 0.103 nan 8.230 nan 0.000 0.432 199 R N -0.501 120.027 120.500 0.047 0.000 2.096 199 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 199 R C 2.281 178.616 176.300 0.058 0.000 1.127 199 R CA 1.659 57.787 56.100 0.046 0.000 0.968 199 R CB -0.135 30.180 30.300 0.025 0.000 0.861 199 R HN 0.354 nan 8.270 nan 0.000 0.440 200 K N -0.045 120.360 120.400 0.007 0.000 2.103 200 K HA -0.029 4.290 4.320 -0.001 0.000 0.204 200 K C 1.823 178.588 176.600 0.276 0.000 1.052 200 K CA 0.894 57.213 56.287 0.054 0.000 0.945 200 K CB -0.007 32.337 32.500 -0.260 0.000 0.722 200 K HN 0.075 nan 8.250 nan 0.000 0.443 201 N N 0.580 119.467 118.700 0.311 0.000 2.061 201 N HA -0.172 4.568 4.740 -0.001 0.000 0.193 201 N C 1.785 177.504 175.510 0.349 0.000 1.030 201 N CA 1.282 54.554 53.050 0.370 0.000 0.856 201 N CB -0.453 38.245 38.487 0.352 0.000 1.023 201 N HN -0.056 nan 8.380 nan 0.000 0.424 202 V N 1.241 121.302 119.914 0.246 0.000 2.295 202 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 202 V C 2.383 178.593 176.094 0.194 0.000 1.049 202 V CA 1.874 64.297 62.300 0.205 0.000 1.024 202 V CB -0.534 31.369 31.823 0.133 0.000 0.648 202 V HN 0.325 nan 8.190 nan 0.000 0.447 203 E N 0.095 120.404 120.200 0.181 0.000 2.150 203 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 203 E C 1.905 178.605 176.600 0.166 0.000 0.985 203 E CA 1.392 57.877 56.400 0.142 0.000 0.814 203 E CB -0.467 29.303 29.700 0.115 0.000 0.752 203 E HN 0.534 nan 8.360 nan 0.000 0.466 204 F N 0.614 120.628 119.950 0.105 0.000 2.095 204 F HA -0.129 4.397 4.527 -0.001 0.000 0.298 204 F C 1.705 177.573 175.800 0.115 0.000 1.104 204 F CA 1.621 59.680 58.000 0.099 0.000 1.232 204 F CB -0.066 39.045 39.000 0.185 0.000 0.987 204 F HN 0.057 nan 8.300 nan 0.000 0.475 205 L N -0.404 120.983 121.223 0.273 0.000 2.179 205 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 205 L C 2.640 179.540 176.870 0.050 0.000 1.096 205 L CA 0.832 55.769 54.840 0.161 0.000 0.779 205 L CB -0.655 41.527 42.059 0.205 0.000 0.922 205 L HN 0.076 nan 8.230 nan 0.000 0.443 206 R N 0.787 121.317 120.500 0.051 0.000 2.081 206 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 206 R C 2.280 178.555 176.300 -0.041 0.000 1.131 206 R CA 1.393 57.503 56.100 0.016 0.000 0.960 206 R CB 0.042 30.361 30.300 0.033 0.000 0.856 206 R HN 0.267 nan 8.270 nan 0.000 0.436 207 K N -0.848 119.486 120.400 -0.110 0.000 2.026 207 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 207 K C 2.000 178.461 176.600 -0.233 0.000 1.048 207 K CA 1.858 58.027 56.287 -0.196 0.000 0.929 207 K CB -0.260 32.065 32.500 -0.292 0.000 0.713 207 K HN 0.435 nan 8.250 nan 0.000 0.439 208 H N -0.436 118.497 119.070 -0.228 0.000 2.421 208 H HA -0.109 4.446 4.556 -0.001 0.000 0.298 208 H C 2.199 177.451 175.328 -0.127 0.000 1.087 208 H CA 1.398 57.314 56.048 -0.219 0.000 1.330 208 H CB 0.136 29.716 29.762 -0.302 0.000 1.388 208 H HN -0.009 nan 8.280 nan 0.000 0.526 209 R N 1.727 122.237 120.500 0.016 0.000 2.075 209 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 209 R C 1.996 178.294 176.300 -0.003 0.000 1.126 209 R CA 1.975 58.079 56.100 0.006 0.000 0.963 209 R CB -0.256 30.043 30.300 -0.002 0.000 0.858 209 R HN 0.661 nan 8.270 nan 0.000 0.435 210 E N -0.608 119.578 120.200 -0.023 0.000 2.285 210 E HA -0.015 4.334 4.350 -0.001 0.000 0.194 210 E C 1.712 178.288 176.600 -0.040 0.000 0.997 210 E CA 0.816 57.200 56.400 -0.028 0.000 0.845 210 E CB -0.204 29.478 29.700 -0.031 0.000 0.782 210 E HN 0.326 nan 8.360 nan 0.000 0.491 211 A N 2.119 124.906 122.820 -0.053 0.000 1.877 211 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 211 A C 2.487 180.033 177.584 -0.063 0.000 1.186 211 A CA 1.905 53.904 52.037 -0.064 0.000 0.620 211 A CB -0.771 18.183 19.000 -0.077 0.000 0.822 211 A HN 0.345 nan 8.150 nan 0.000 0.443 212 V N -3.623 116.266 119.914 -0.041 0.000 3.608 212 V HA 0.517 4.636 4.120 -0.001 0.000 0.269 212 V C 1.127 177.209 176.094 -0.020 0.000 1.245 212 V CA 0.495 62.756 62.300 -0.065 0.000 1.138 212 V CB -1.329 30.504 31.823 0.015 0.000 0.841 212 V HN 1.809 nan 8.190 nan 0.000 0.451 213 G N 1.292 110.090 108.800 -0.002 0.000 2.796 213 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.571 213 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.571 213 G C -1.302 173.620 174.900 0.036 0.000 1.370 213 G CA -0.080 45.026 45.100 0.010 0.000 0.856 213 G HN 0.363 nan 8.290 nan 0.000 0.538 214 P HA 0.112 nan 4.420 nan 0.000 0.233 214 P C 0.533 177.855 177.300 0.037 0.000 1.167 214 P CA 1.475 64.592 63.100 0.027 0.000 0.770 214 P CB 0.247 31.957 31.700 0.018 0.000 0.837 215 D N -1.612 118.827 120.400 0.065 0.000 2.423 215 D HA 0.074 4.713 4.640 -0.001 0.000 0.212 215 D C 0.150 176.518 176.300 0.114 0.000 1.060 215 D CA -0.100 53.943 54.000 0.073 0.000 0.872 215 D CB -0.157 40.685 40.800 0.070 0.000 1.012 215 D HN 0.095 nan 8.370 nan 0.000 0.503 216 F N 2.631 122.564 119.950 -0.028 0.000 2.445 216 F HA 0.303 4.829 4.527 -0.002 0.000 0.359 216 F C -2.148 173.607 175.800 -0.074 0.000 1.101 216 F CA -2.521 55.459 58.000 -0.033 0.000 1.177 216 F CB 0.851 39.823 39.000 -0.046 0.000 1.110 216 F HN -0.299 nan 8.300 nan 0.000 0.522 217 P HA 0.102 nan 4.420 nan 0.000 0.258 217 P C -0.387 176.456 177.300 -0.761 0.000 1.187 217 P CA 0.753 63.507 63.100 -0.577 0.000 0.767 217 P CB 0.285 31.712 31.700 -0.455 0.000 0.770 221 D N 2.412 122.867 120.400 0.093 0.000 2.317 221 D HA 0.382 5.021 4.640 -0.001 0.000 0.234 221 D C 0.459 176.918 176.300 0.264 0.000 1.112 221 D CA -0.154 53.984 54.000 0.230 0.000 0.840 221 D CB 1.792 42.732 40.800 0.234 0.000 1.078 221 D HN 0.683 nan 8.370 nan 0.000 0.486 222 C N 4.208 123.704 119.300 0.325 0.000 2.855 222 C HA 0.148 4.607 4.460 -0.001 0.000 0.279 222 C C 0.594 175.756 174.990 0.286 0.000 1.270 222 C CA -0.674 58.526 59.018 0.303 0.000 1.702 222 C CB -2.250 25.696 27.740 0.343 0.000 1.949 222 C HN 0.767 nan 8.230 nan 0.000 0.618 226 L N 2.055 123.234 121.223 -0.075 0.000 2.687 226 L HA 0.731 5.070 4.340 -0.001 0.000 0.252 226 L C 0.151 176.964 176.870 -0.096 0.000 1.115 226 L CA -1.000 53.785 54.840 -0.091 0.000 0.893 226 L CB 0.356 42.456 42.059 0.068 0.000 1.670 226 L HN 0.516 nan 8.230 nan 0.000 0.531 227 N N -2.984 115.684 118.700 -0.053 0.000 2.902 227 N HA 0.345 5.084 4.740 -0.001 0.000 0.268 227 N C 0.001 175.480 175.510 -0.053 0.000 1.450 227 N CA -0.914 52.092 53.050 -0.073 0.000 0.819 227 N CB 1.210 39.653 38.487 -0.074 0.000 1.540 227 N HN 0.113 nan 8.380 nan 0.000 0.545 228 V N 0.178 120.032 119.914 -0.101 0.000 2.261 228 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 228 V C 2.016 178.075 176.094 -0.060 0.000 1.047 228 V CA 2.542 64.768 62.300 -0.122 0.000 1.015 228 V CB -1.131 30.607 31.823 -0.142 0.000 0.642 228 V HN 0.811 nan 8.190 nan 0.000 0.446 229 S N -1.058 114.626 115.700 -0.027 0.000 2.368 229 S HA -0.264 4.205 4.470 -0.001 0.000 0.225 229 S C 1.866 176.477 174.600 0.019 0.000 1.030 229 S CA 1.955 60.151 58.200 -0.007 0.000 0.999 229 S CB -0.604 62.598 63.200 0.003 0.000 0.844 229 S HN 0.651 nan 8.310 nan 0.000 0.459 230 Y N 2.724 122.985 120.300 -0.066 0.000 2.163 230 Y HA -0.164 4.385 4.550 -0.001 0.000 0.288 230 Y C 2.674 178.541 175.900 -0.056 0.000 1.136 230 Y CA 1.787 59.851 58.100 -0.061 0.000 1.147 230 Y CB -0.918 37.502 38.460 -0.068 0.000 0.987 230 Y HN 0.177 nan 8.280 nan 0.000 0.509 231 T N 1.316 115.938 114.554 0.114 0.000 2.635 231 T HA -0.278 4.071 4.350 -0.001 0.000 0.267 231 T C 1.934 176.574 174.700 -0.101 0.000 1.040 231 T CA 2.297 64.396 62.100 -0.002 0.000 1.156 231 T CB -0.616 68.248 68.868 -0.006 0.000 0.863 231 T HN 0.352 nan 8.240 nan 0.000 0.430 232 I N 0.663 121.220 120.570 -0.023 0.000 2.208 232 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 232 I C 2.788 178.953 176.117 0.080 0.000 1.097 232 I CA 1.500 62.861 61.300 0.102 0.000 1.363 232 I CB -0.357 37.657 38.000 0.022 0.000 1.051 232 I HN 0.364 nan 8.210 nan 0.000 0.413 233 E N 0.845 121.000 120.200 -0.076 0.000 2.051 233 E HA -0.270 4.079 4.350 -0.001 0.000 0.192 233 E C 2.213 178.694 176.600 -0.198 0.000 0.991 233 E CA 1.261 57.583 56.400 -0.130 0.000 0.799 233 E CB -0.024 29.553 29.700 -0.206 0.000 0.748 233 E HN 0.306 nan 8.360 nan 0.000 0.449 234 L N 0.385 121.401 121.223 -0.345 0.000 2.046 234 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 234 L C 2.227 178.923 176.870 -0.289 0.000 1.077 234 L CA 1.356 56.012 54.840 -0.306 0.000 0.747 234 L CB -0.410 41.468 42.059 -0.301 0.000 0.896 234 L HN 0.026 nan 8.230 nan 0.000 0.432 235 V N -0.023 119.584 119.914 -0.511 0.000 2.343 235 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 235 V C 2.669 178.544 176.094 -0.367 0.000 1.051 235 V CA 2.098 63.971 62.300 -0.713 0.000 1.036 235 V CB -0.747 30.438 31.823 -1.065 0.000 0.654 235 V HN 0.527 nan 8.190 nan 0.000 0.451 236 K N 0.320 120.607 120.400 -0.190 0.000 2.032 236 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 236 K C 2.148 178.763 176.600 0.024 0.000 1.048 236 K CA 1.758 58.076 56.287 0.051 0.000 0.927 236 K CB -0.342 32.246 32.500 0.147 0.000 0.712 236 K HN 0.441 nan 8.250 nan 0.000 0.441 237 A N 0.187 123.007 122.820 -0.001 0.000 2.015 237 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 237 A C 1.889 179.511 177.584 0.063 0.000 1.163 237 A CA 1.359 53.412 52.037 0.026 0.000 0.646 237 A CB -0.395 18.611 19.000 0.010 0.000 0.806 237 A HN 0.532 nan 8.150 nan 0.000 0.448 238 C N -0.422 118.932 119.300 0.089 0.000 2.614 238 C HA 0.375 4.834 4.460 -0.001 0.000 0.299 238 C C 2.080 177.156 174.990 0.142 0.000 1.293 238 C CA -0.502 58.614 59.018 0.163 0.000 1.713 238 C CB -1.822 26.121 27.740 0.338 0.000 1.890 238 C HN 0.610 nan 8.230 nan 0.000 0.602 239 L N 2.005 123.283 121.223 0.091 0.000 2.079 239 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 239 L C 2.092 179.008 176.870 0.077 0.000 1.081 239 L CA 1.854 56.743 54.840 0.083 0.000 0.752 239 L CB -0.284 41.818 42.059 0.072 0.000 0.896 239 L HN 0.469 nan 8.230 nan 0.000 0.433 240 D N -0.974 119.465 120.400 0.066 0.000 2.340 240 D HA -0.073 4.567 4.640 -0.001 0.000 0.220 240 D C 1.687 178.014 176.300 0.045 0.000 1.039 240 D CA 0.401 54.431 54.000 0.050 0.000 0.866 240 D CB -0.276 40.549 40.800 0.042 0.000 0.913 240 D HN 0.297 nan 8.370 nan 0.000 0.523 241 L N -0.844 120.412 121.223 0.056 0.000 2.591 241 L HA 0.126 4.465 4.340 -0.001 0.000 0.228 241 L C 0.281 177.157 176.870 0.010 0.000 1.133 241 L CA -0.224 54.638 54.840 0.037 0.000 0.880 241 L CB -0.786 41.305 42.059 0.052 0.000 1.033 241 L HN -0.033 nan 8.230 nan 0.000 0.450 242 N N 1.257 119.972 118.700 0.025 0.000 2.714 242 N HA -0.196 4.543 4.740 -0.001 0.000 0.253 242 N C -0.190 175.285 175.510 -0.059 0.000 1.024 242 N CA 0.203 53.254 53.050 0.001 0.000 0.726 242 N CB -0.717 37.768 38.487 -0.004 0.000 0.908 242 N HN 0.098 nan 8.380 nan 0.000 0.542 243 I N 0.603 121.131 120.570 -0.070 0.000 2.618 243 I HA -0.061 4.108 4.170 -0.001 0.000 0.284 243 I C 1.992 177.968 176.117 -0.234 0.000 1.146 243 I CA 0.524 61.669 61.300 -0.257 0.000 1.425 243 I CB 0.440 38.156 38.000 -0.473 0.000 1.383 243 I HN 0.461 nan 8.210 nan 0.000 0.562 244 N N 5.556 124.049 118.700 -0.345 0.000 2.109 244 N HA -0.084 4.655 4.740 -0.001 0.000 0.188 244 N C -0.125 175.343 175.510 -0.070 0.000 1.034 244 N CA 1.053 53.965 53.050 -0.230 0.000 0.846 244 N CB 0.378 38.647 38.487 -0.364 0.000 1.010 244 N HN 0.702 nan 8.380 nan 0.000 0.425 245 W N -0.887 120.241 121.300 -0.286 0.000 3.075 245 W HA 0.560 5.219 4.660 -0.002 0.000 0.334 245 W C -2.260 174.032 176.519 -0.379 0.000 1.243 245 W CA -1.300 55.905 57.345 -0.233 0.000 1.170 245 W CB -0.274 29.130 29.460 -0.094 0.000 1.452 245 W HN -0.170 nan 8.180 nan 0.000 0.572 246 W N 2.351 123.753 121.300 0.170 0.000 2.417 246 W HA 0.513 5.172 4.660 -0.001 0.000 0.315 246 W C -0.404 176.371 176.519 0.428 0.000 1.045 246 W CA -0.714 56.755 57.345 0.207 0.000 1.221 246 W CB 1.818 31.331 29.460 0.089 0.000 1.309 246 W HN 0.456 nan 8.180 nan 0.000 0.453 247 E N 2.416 122.977 120.200 0.602 0.000 2.151 247 E HA 0.166 4.515 4.350 -0.001 0.000 0.275 247 E C 0.073 176.947 176.600 0.457 0.000 0.936 247 E CA -0.319 56.397 56.400 0.527 0.000 0.777 247 E CB 0.812 30.835 29.700 0.538 0.000 1.108 247 E HN 0.569 nan 8.360 nan 0.000 0.401 248 E N 2.812 123.263 120.200 0.418 0.000 2.252 248 E HA -0.286 4.063 4.350 -0.001 0.000 0.218 248 E C 0.342 177.160 176.600 0.363 0.000 1.253 248 E CA 0.166 56.794 56.400 0.379 0.000 0.705 248 E CB -1.495 28.388 29.700 0.306 0.000 1.172 248 E HN 0.696 nan 8.360 nan 0.000 0.369 249 C N -0.504 119.070 119.300 0.456 0.000 2.425 249 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 249 C C 1.450 176.503 174.990 0.105 0.000 1.280 249 C CA 0.447 59.651 59.018 0.310 0.000 1.744 249 C CB -0.437 27.511 27.740 0.346 0.000 1.989 249 C HN 0.331 nan 8.230 nan 0.000 0.491 250 L N 0.075 121.322 121.223 0.040 0.000 2.334 250 L HA 0.324 4.663 4.340 -0.001 0.000 0.270 250 L C 0.568 177.421 176.870 -0.028 0.000 1.018 250 L CA -0.173 54.600 54.840 -0.110 0.000 0.811 250 L CB 0.750 42.585 42.059 -0.374 0.000 1.271 250 L HN -0.037 nan 8.230 nan 0.000 0.443 251 S N 1.157 116.809 115.700 -0.079 0.000 2.571 251 S HA 0.001 4.470 4.470 -0.001 0.000 0.298 251 S C -1.573 173.019 174.600 -0.013 0.000 1.280 251 S CA -0.756 57.402 58.200 -0.070 0.000 1.052 251 S CB 0.527 63.676 63.200 -0.085 0.000 0.799 251 S HN 0.400 nan 8.310 nan 0.000 0.501 252 P HA -0.012 nan 4.420 nan 0.000 0.225 252 P C 0.576 177.893 177.300 0.028 0.000 1.148 252 P CA 0.620 63.746 63.100 0.045 0.000 0.779 252 P CB 0.071 31.807 31.700 0.060 0.000 0.780 253 D N -0.760 119.643 120.400 0.005 0.000 2.310 253 D HA -0.105 4.534 4.640 -0.001 0.000 0.212 253 D C 0.402 176.693 176.300 -0.014 0.000 0.965 253 D CA 1.263 55.262 54.000 -0.002 0.000 0.879 253 D CB -0.164 40.627 40.800 -0.015 0.000 0.921 253 D HN 0.189 nan 8.370 nan 0.000 0.510 254 D N -0.859 119.523 120.400 -0.031 0.000 2.861 254 D HA 0.100 4.739 4.640 -0.001 0.000 0.357 254 D C 0.659 176.919 176.300 -0.065 0.000 1.250 254 D CA -0.089 53.875 54.000 -0.060 0.000 0.802 254 D CB 0.186 40.923 40.800 -0.104 0.000 1.141 254 D HN -0.279 nan 8.370 nan 0.000 0.489 255 T N -0.588 113.993 114.554 0.044 0.000 2.881 255 T HA -0.129 4.220 4.350 -0.001 0.000 0.270 255 T C 1.081 175.875 174.700 0.157 0.000 1.068 255 T CA 0.906 63.132 62.100 0.209 0.000 1.131 255 T CB 0.016 68.996 68.868 0.187 0.000 0.871 255 T HN 0.231 nan 8.240 nan 0.000 0.479 256 D N 1.244 121.666 120.400 0.036 0.000 2.221 256 D HA -0.040 4.600 4.640 -0.001 0.000 0.204 256 D C 2.265 178.539 176.300 -0.043 0.000 0.982 256 D CA 0.986 54.991 54.000 0.008 0.000 0.857 256 D CB -0.745 40.048 40.800 -0.012 0.000 0.934 256 D HN 0.503 nan 8.370 nan 0.000 0.475 257 G N -0.588 108.128 108.800 -0.140 0.000 2.509 257 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 257 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 257 G C 1.141 175.870 174.900 -0.284 0.000 1.124 257 G CA -0.032 44.928 45.100 -0.233 0.000 0.776 257 G HN 0.189 nan 8.290 nan 0.000 0.547 258 F N 1.603 121.489 119.950 -0.107 0.000 2.293 258 F HA 0.097 4.624 4.527 -0.001 0.000 0.300 258 F C 2.825 178.544 175.800 -0.135 0.000 1.086 258 F CA 0.479 58.389 58.000 -0.151 0.000 1.375 258 F CB -0.200 38.739 39.000 -0.101 0.000 1.045 258 F HN 0.236 nan 8.300 nan 0.000 0.516 259 A N 0.196 123.054 122.820 0.064 0.000 1.877 259 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 259 A C 2.226 179.796 177.584 -0.024 0.000 1.186 259 A CA 1.443 53.492 52.037 0.020 0.000 0.620 259 A CB -1.015 17.992 19.000 0.010 0.000 0.822 259 A HN 0.367 nan 8.150 nan 0.000 0.443 260 L N -0.619 120.568 121.223 -0.061 0.000 2.056 260 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 260 L C 2.453 179.259 176.870 -0.107 0.000 1.078 260 L CA 1.068 55.859 54.840 -0.082 0.000 0.749 260 L CB -0.487 41.514 42.059 -0.097 0.000 0.901 260 L HN 0.352 nan 8.230 nan 0.000 0.433 261 I N -0.452 120.022 120.570 -0.160 0.000 2.226 261 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 261 I C 2.488 178.520 176.117 -0.142 0.000 1.100 261 I CA 1.048 62.211 61.300 -0.227 0.000 1.374 261 I CB -0.264 37.450 38.000 -0.476 0.000 1.057 261 I HN 0.185 nan 8.210 nan 0.000 0.413 262 K N 0.599 120.953 120.400 -0.076 0.000 2.211 262 K HA -0.151 4.168 4.320 -0.001 0.000 0.203 262 K C 2.046 178.669 176.600 0.039 0.000 1.050 262 K CA 0.919 57.236 56.287 0.050 0.000 0.945 262 K CB -0.399 32.150 32.500 0.081 0.000 0.732 262 K HN 0.320 nan 8.250 nan 0.000 0.451 263 R N 0.470 120.963 120.500 -0.011 0.000 2.092 263 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 263 R C 1.989 178.254 176.300 -0.058 0.000 1.119 263 R CA 1.382 57.468 56.100 -0.025 0.000 0.970 263 R CB -0.043 30.234 30.300 -0.038 0.000 0.864 263 R HN 0.110 nan 8.270 nan 0.000 0.440 264 A N -0.113 122.638 122.820 -0.114 0.000 1.903 264 A HA -0.026 4.293 4.320 -0.001 0.000 0.213 264 A C 0.518 177.879 177.584 -0.371 0.000 1.185 264 A CA 0.788 52.658 52.037 -0.279 0.000 0.628 264 A CB 0.004 18.777 19.000 -0.378 0.000 0.830 264 A HN 0.392 nan 8.150 nan 0.000 0.446 265 H N -0.777 118.343 119.070 0.084 0.000 2.336 265 H HA 0.234 4.789 4.556 -0.001 0.000 0.230 265 H C -2.163 173.291 175.328 0.211 0.000 1.426 265 H CA -1.566 54.577 56.048 0.160 0.000 1.359 265 H CB 0.585 30.499 29.762 0.253 0.000 1.555 265 H HN 0.390 nan 8.280 nan 0.000 0.512 266 P HA -0.045 nan 4.420 nan 0.000 0.236 266 P C 1.288 178.696 177.300 0.181 0.000 1.177 266 P CA 0.675 63.887 63.100 0.186 0.000 0.773 266 P CB 0.065 31.831 31.700 0.109 0.000 0.878 267 T N -3.623 111.039 114.554 0.180 0.000 3.107 267 T HA 0.198 4.547 4.350 -0.001 0.000 0.249 267 T C 0.620 175.408 174.700 0.147 0.000 1.096 267 T CA -0.164 62.022 62.100 0.143 0.000 1.012 267 T CB -0.460 68.478 68.868 0.117 0.000 0.977 267 T HN -0.200 nan 8.240 nan 0.000 0.527 268 V N 1.161 121.190 119.914 0.192 0.000 2.581 268 V HA 0.469 4.588 4.120 -0.001 0.000 0.303 268 V C -0.272 175.835 176.094 0.022 0.000 1.041 268 V CA -1.185 61.172 62.300 0.096 0.000 0.907 268 V CB 1.946 33.797 31.823 0.047 0.000 0.994 268 V HN 0.221 nan 8.190 nan 0.000 0.442 269 K N 3.444 123.803 120.400 -0.068 0.000 2.211 269 K HA 0.642 4.961 4.320 -0.001 0.000 0.275 269 K C -1.395 175.106 176.600 -0.166 0.000 1.024 269 K CA 0.013 56.307 56.287 0.011 0.000 0.887 269 K CB 1.012 33.602 32.500 0.150 0.000 1.084 269 K HN 0.434 nan 8.250 nan 0.000 0.463 270 F N 0.672 120.747 119.950 0.209 0.000 2.551 270 F HA 0.411 4.937 4.527 -0.001 0.000 0.316 270 F C 0.410 176.176 175.800 -0.057 0.000 1.089 270 F CA -0.662 57.449 58.000 0.185 0.000 0.915 270 F CB 2.298 41.410 39.000 0.186 0.000 1.186 270 F HN 0.463 nan 8.300 nan 0.000 0.456 271 T N -1.217 113.398 114.554 0.101 0.000 2.906 271 T HA 0.850 5.199 4.350 -0.001 0.000 0.295 271 T C -0.748 173.923 174.700 -0.049 0.000 1.075 271 T CA -0.655 61.370 62.100 -0.125 0.000 1.005 271 T CB 2.147 70.780 68.868 -0.393 0.000 1.136 271 T HN 0.738 nan 8.240 nan 0.000 0.498 272 T N -1.353 113.148 114.554 -0.089 0.000 2.749 272 T HA 0.653 5.002 4.350 -0.001 0.000 0.310 272 T C 0.309 175.032 174.700 0.039 0.000 1.496 272 T CA 0.495 62.604 62.100 0.014 0.000 1.006 272 T CB 0.947 69.821 68.868 0.010 0.000 1.457 272 T HN 1.987 nan 8.240 nan 0.000 0.497 273 G N 1.035 109.871 108.800 0.059 0.000 2.613 273 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.199 273 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.199 273 G C 0.665 175.596 174.900 0.052 0.000 0.991 273 G CA 0.831 45.965 45.100 0.056 0.000 0.756 273 G HN 0.748 nan 8.290 nan 0.000 0.515 274 E N -0.038 120.137 120.200 -0.041 0.000 2.171 274 E HA -0.178 4.171 4.350 -0.001 0.000 0.197 274 E C 1.069 177.347 176.600 -0.535 0.000 0.997 274 E CA 1.364 57.575 56.400 -0.315 0.000 0.810 274 E CB -0.070 29.349 29.700 -0.468 0.000 0.738 274 E HN 0.765 nan 8.360 nan 0.000 0.467 275 H N -0.963 118.044 119.070 -0.105 0.000 2.481 275 H HA 0.305 4.860 4.556 -0.001 0.000 0.273 275 H C -0.858 174.243 175.328 -0.379 0.000 1.145 275 H CA -0.421 55.547 56.048 -0.134 0.000 0.964 275 H CB 0.581 30.344 29.762 0.002 0.000 1.722 275 H HN -0.054 nan 8.280 nan 0.000 0.573 276 E N 0.566 120.475 120.200 -0.485 0.000 2.263 276 E HA 0.428 4.777 4.350 -0.001 0.000 0.264 276 E C -1.480 174.786 176.600 -0.557 0.000 0.923 276 E CA -0.973 55.055 56.400 -0.620 0.000 0.802 276 E CB 1.245 30.429 29.700 -0.859 0.000 1.228 276 E HN 0.155 nan 8.360 nan 0.000 0.417 277 Y N 0.978 121.365 120.300 0.145 0.000 2.534 277 Y HA 0.463 5.012 4.550 -0.001 0.000 0.345 277 Y C -0.148 175.960 175.900 0.345 0.000 1.031 277 Y CA -0.364 57.923 58.100 0.312 0.000 1.022 277 Y CB 1.983 40.567 38.460 0.207 0.000 1.292 277 Y HN 0.765 nan 8.280 nan 0.000 0.459 278 S N 0.782 116.788 115.700 0.510 0.000 3.662 278 S HA -0.224 4.245 4.470 -0.001 0.000 0.787 278 S C 0.869 175.627 174.600 0.263 0.000 1.315 278 S CA 0.441 58.848 58.200 0.345 0.000 1.186 278 S CB -0.278 63.159 63.200 0.394 0.000 0.500 278 S HN 1.142 nan 8.310 nan 0.000 0.528 279 R N 0.853 121.342 120.500 -0.018 0.000 2.159 279 R HA -0.123 4.216 4.340 -0.001 0.000 0.237 279 R C 1.633 177.864 176.300 -0.114 0.000 1.131 279 R CA 2.189 58.198 56.100 -0.152 0.000 0.982 279 R CB -0.772 29.296 30.300 -0.386 0.000 0.868 279 R HN 0.813 nan 8.270 nan 0.000 0.453 280 Y N 1.153 121.524 120.300 0.118 0.000 2.395 280 Y HA 0.199 4.748 4.550 -0.001 0.000 0.293 280 Y C 2.788 178.750 175.900 0.103 0.000 1.123 280 Y CA 0.893 59.056 58.100 0.106 0.000 1.227 280 Y CB -0.503 38.018 38.460 0.101 0.000 1.012 280 Y HN 0.216 nan 8.280 nan 0.000 0.552 281 G N -0.354 108.604 108.800 0.263 0.000 2.421 281 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 281 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 281 G C 1.286 176.144 174.900 -0.071 0.000 1.171 281 G CA 0.770 45.914 45.100 0.072 0.000 0.775 281 G HN 0.351 nan 8.290 nan 0.000 0.543 282 F N 1.416 121.394 119.950 0.047 0.000 2.558 282 F HA 0.104 4.630 4.527 -0.001 0.000 0.298 282 F C 2.773 178.569 175.800 -0.007 0.000 1.119 282 F CA 1.002 59.005 58.000 0.004 0.000 1.451 282 F CB 0.070 39.057 39.000 -0.023 0.000 1.091 282 F HN 0.136 nan 8.300 nan 0.000 0.563 283 R N 0.134 120.719 120.500 0.141 0.000 2.115 283 R HA -0.131 4.208 4.340 -0.001 0.000 0.230 283 R C 1.833 178.151 176.300 0.029 0.000 1.111 283 R CA 1.239 57.386 56.100 0.077 0.000 0.976 283 R CB -0.426 29.921 30.300 0.078 0.000 0.870 283 R HN 0.000 nan 8.270 nan 0.000 0.445 284 K N 0.845 121.262 120.400 0.029 0.000 2.032 284 K HA -0.083 4.236 4.320 -0.001 0.000 0.209 284 K C 1.869 178.457 176.600 -0.019 0.000 1.048 284 K CA 1.449 57.738 56.287 0.004 0.000 0.927 284 K CB -0.288 32.214 32.500 0.005 0.000 0.712 284 K HN 0.103 nan 8.250 nan 0.000 0.441 285 L N -0.249 120.958 121.223 -0.025 0.000 2.109 285 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 285 L C 2.157 178.996 176.870 -0.052 0.000 1.086 285 L CA 1.195 56.012 54.840 -0.039 0.000 0.760 285 L CB -0.861 41.177 42.059 -0.036 0.000 0.910 285 L HN 0.147 nan 8.230 nan 0.000 0.437 286 V N -2.671 117.214 119.914 -0.048 0.000 2.871 286 V HA -0.040 4.079 4.120 -0.001 0.000 0.256 286 V C 0.997 176.916 176.094 -0.291 0.000 1.082 286 V CA 0.275 62.490 62.300 -0.142 0.000 1.105 286 V CB -0.543 31.220 31.823 -0.100 0.000 0.713 286 V HN 0.327 nan 8.190 nan 0.000 0.473 287 E N 0.443 120.520 120.200 -0.206 0.000 2.360 287 E HA 0.446 4.795 4.350 -0.001 0.000 0.269 287 E C 1.248 177.774 176.600 -0.123 0.000 1.022 287 E CA 0.742 57.027 56.400 -0.192 0.000 0.887 287 E CB 0.842 30.485 29.700 -0.094 0.000 0.990 287 E HN 0.557 nan 8.360 nan 0.000 0.426 288 G N 3.627 112.360 108.800 -0.112 0.000 2.454 288 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.225 288 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.225 288 G C 0.414 175.278 174.900 -0.060 0.000 1.138 288 G CA 0.118 45.183 45.100 -0.059 0.000 0.667 288 G HN 0.644 nan 8.290 nan 0.000 0.512 289 R N -0.619 119.823 120.500 -0.097 0.000 3.336 289 R HA -0.156 4.183 4.340 -0.001 0.000 0.260 289 R C 0.463 176.753 176.300 -0.016 0.000 1.032 289 R CA 0.762 56.824 56.100 -0.063 0.000 0.693 289 R CB -1.859 28.417 30.300 -0.040 0.000 1.134 289 R HN 0.499 nan 8.270 nan 0.000 0.433 290 N N 0.212 118.900 118.700 -0.020 0.000 2.236 290 N HA 0.148 4.887 4.740 -0.001 0.000 0.196 290 N C -0.214 175.283 175.510 -0.022 0.000 1.114 290 N CA 0.471 53.530 53.050 0.016 0.000 0.859 290 N CB 0.526 39.044 38.487 0.051 0.000 0.982 290 N HN 0.267 nan 8.380 nan 0.000 0.493 291 L N 0.184 121.362 121.223 -0.075 0.000 2.376 291 L HA 0.303 4.642 4.340 -0.001 0.000 0.275 291 L C 0.334 177.165 176.870 -0.066 0.000 0.987 291 L CA -0.476 54.284 54.840 -0.132 0.000 0.828 291 L CB 2.426 44.336 42.059 -0.247 0.000 1.249 291 L HN -0.203 nan 8.230 nan 0.000 0.409 292 D N 2.613 122.988 120.400 -0.041 0.000 2.194 292 D HA 0.123 4.762 4.640 -0.001 0.000 0.204 292 D C -0.051 176.183 176.300 -0.109 0.000 0.964 292 D CA 1.303 55.280 54.000 -0.039 0.000 0.846 292 D CB 0.375 41.176 40.800 0.001 0.000 0.962 292 D HN 0.264 nan 8.370 nan 0.000 0.490 293 I N 0.723 121.181 120.570 -0.187 0.000 2.619 293 I HA 0.307 4.476 4.170 -0.001 0.000 0.292 293 I C -0.824 175.202 176.117 -0.151 0.000 1.100 293 I CA -1.239 59.935 61.300 -0.210 0.000 1.043 293 I CB 2.589 40.360 38.000 -0.381 0.000 1.239 293 I HN -0.161 nan 8.210 nan 0.000 0.420 294 I N 2.024 122.553 120.570 -0.069 0.000 2.437 294 I HA 0.534 4.703 4.170 -0.001 0.000 0.298 294 I C -0.711 175.432 176.117 0.042 0.000 0.984 294 I CA -0.262 61.053 61.300 0.026 0.000 1.214 294 I CB 1.469 39.550 38.000 0.136 0.000 1.365 294 I HN 0.620 nan 8.210 nan 0.000 0.469 295 Q N 5.857 125.727 119.800 0.118 0.000 3.075 295 Q HA 0.390 4.729 4.340 -0.001 0.000 0.318 295 Q C -2.569 173.509 176.000 0.131 0.000 0.907 295 Q CA -1.785 54.082 55.803 0.106 0.000 0.882 295 Q CB 1.164 29.973 28.738 0.119 0.000 1.386 295 Q HN 0.533 nan 8.270 nan 0.000 0.408 296 P HA 0.017 nan 4.420 nan 0.000 0.274 296 P C -0.603 176.710 177.300 0.021 0.000 1.231 296 P CA -0.154 62.969 63.100 0.038 0.000 0.790 296 P CB 0.992 32.429 31.700 -0.438 0.000 0.951 297 D N 1.359 121.787 120.400 0.048 0.000 2.329 297 D HA 0.179 4.819 4.640 -0.001 0.000 0.232 297 D C -0.016 176.364 176.300 0.133 0.000 1.088 297 D CA -0.564 53.487 54.000 0.085 0.000 0.835 297 D CB 0.850 41.625 40.800 -0.041 0.000 1.078 297 D HN -0.058 nan 8.370 nan 0.000 0.495 301 L N 0.323 121.794 121.223 0.413 0.000 2.395 301 L HA 0.501 4.840 4.340 -0.001 0.000 0.218 301 L C 1.206 178.270 176.870 0.324 0.000 1.130 301 L CA 2.885 57.943 54.840 0.363 0.000 0.826 301 L CB -0.252 41.923 42.059 0.192 0.000 0.941 301 L HN 0.119 nan 8.230 nan 0.000 0.451 302 G N -2.089 106.868 108.800 0.261 0.000 2.425 302 G HA2 0.274 4.233 3.960 -0.001 0.000 0.177 302 G HA3 0.274 4.233 3.960 -0.001 0.000 0.177 302 G C 0.636 175.633 174.900 0.161 0.000 0.999 302 G CA -0.462 44.826 45.100 0.313 0.000 0.723 302 G HN 1.334 nan 8.290 nan 0.000 0.491 303 G N -1.212 107.610 108.800 0.037 0.000 2.384 303 G HA2 0.254 4.213 3.960 -0.001 0.000 0.668 303 G HA3 0.254 4.213 3.960 -0.001 0.000 0.668 303 G C 0.455 175.277 174.900 -0.130 0.000 1.280 303 G CA -0.009 45.080 45.100 -0.019 0.000 0.992 303 G HN 1.401 nan 8.290 nan 0.000 0.512 304 L N 0.198 121.353 121.223 -0.113 0.000 2.093 304 L HA 0.125 4.464 4.340 -0.001 0.000 0.208 304 L C 2.982 179.719 176.870 -0.221 0.000 1.085 304 L CA 3.514 58.215 54.840 -0.233 0.000 0.755 304 L CB -0.977 40.858 42.059 -0.373 0.000 0.904 304 L HN 0.815 nan 8.230 nan 0.000 0.435 305 T N -0.765 113.752 114.554 -0.061 0.000 2.684 305 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 305 T C 1.754 176.259 174.700 -0.325 0.000 1.036 305 T CA 1.758 63.820 62.100 -0.063 0.000 1.148 305 T CB -0.195 68.694 68.868 0.035 0.000 0.863 305 T HN 0.362 nan 8.240 nan 0.000 0.436 306 E N 0.585 120.444 120.200 -0.568 0.000 2.106 306 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 306 E C 1.944 178.326 176.600 -0.364 0.000 0.984 306 E CA 0.403 56.456 56.400 -0.578 0.000 0.806 306 E CB -0.421 28.864 29.700 -0.692 0.000 0.750 306 E HN 0.269 nan 8.360 nan 0.000 0.458 307 L N 0.287 121.298 121.223 -0.353 0.000 2.046 307 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 307 L C 1.937 178.630 176.870 -0.295 0.000 1.077 307 L CA 1.623 56.205 54.840 -0.431 0.000 0.747 307 L CB -0.535 41.146 42.059 -0.630 0.000 0.896 307 L HN 0.261 nan 8.230 nan 0.000 0.432 308 L N -0.759 120.363 121.223 -0.169 0.000 2.079 308 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 308 L C 2.561 179.402 176.870 -0.047 0.000 1.081 308 L CA 1.503 56.338 54.840 -0.009 0.000 0.752 308 L CB -0.604 41.441 42.059 -0.023 0.000 0.896 308 L HN 0.276 nan 8.230 nan 0.000 0.433 309 K N -0.594 119.731 120.400 -0.125 0.000 2.062 309 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 309 K C 2.083 178.611 176.600 -0.121 0.000 1.051 309 K CA 0.915 57.128 56.287 -0.123 0.000 0.941 309 K CB -0.151 32.246 32.500 -0.171 0.000 0.719 309 K HN 0.083 nan 8.250 nan 0.000 0.440 310 V N 1.739 121.548 119.914 -0.175 0.000 2.332 310 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 310 V C 2.382 178.410 176.094 -0.110 0.000 1.055 310 V CA 2.162 64.349 62.300 -0.189 0.000 1.038 310 V CB -0.690 30.891 31.823 -0.403 0.000 0.651 310 V HN 0.356 nan 8.190 nan 0.000 0.450 311 A N -0.341 122.446 122.820 -0.055 0.000 1.969 311 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 311 A C 2.372 179.965 177.584 0.015 0.000 1.169 311 A CA 1.872 53.940 52.037 0.053 0.000 0.635 311 A CB -0.584 18.572 19.000 0.259 0.000 0.810 311 A HN 0.565 nan 8.150 nan 0.000 0.445 312 A N -0.373 122.444 122.820 -0.006 0.000 1.897 312 A HA 0.073 4.392 4.320 -0.001 0.000 0.215 312 A C 2.122 179.700 177.584 -0.009 0.000 1.181 312 A CA 1.440 53.467 52.037 -0.017 0.000 0.620 312 A CB -0.592 18.392 19.000 -0.027 0.000 0.821 312 A HN 0.716 nan 8.150 nan 0.000 0.443 313 L N -0.095 121.130 121.223 0.004 0.000 2.012 313 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 313 L C 2.618 179.566 176.870 0.131 0.000 1.073 313 L CA 2.359 57.234 54.840 0.059 0.000 0.748 313 L CB -0.556 41.535 42.059 0.054 0.000 0.891 313 L HN 0.311 nan 8.230 nan 0.000 0.431 314 A N -0.327 122.547 122.820 0.091 0.000 1.933 314 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 314 A C 2.464 180.100 177.584 0.087 0.000 1.175 314 A CA 1.736 53.840 52.037 0.111 0.000 0.628 314 A CB -1.224 17.803 19.000 0.046 0.000 0.814 314 A HN 0.633 nan 8.150 nan 0.000 0.444 315 A N -0.083 122.751 122.820 0.023 0.000 1.940 315 A HA 0.134 4.454 4.320 -0.001 0.000 0.219 315 A C 2.421 179.974 177.584 -0.052 0.000 1.176 315 A CA 1.957 53.982 52.037 -0.020 0.000 0.631 315 A CB -0.924 18.051 19.000 -0.041 0.000 0.814 315 A HN 1.128 nan 8.150 nan 0.000 0.446 316 A N -2.052 120.712 122.820 -0.094 0.000 2.070 316 A HA -0.019 4.300 4.320 -0.001 0.000 0.220 316 A C 1.582 178.896 177.584 -0.450 0.000 1.159 316 A CA 1.320 53.196 52.037 -0.270 0.000 0.656 316 A CB -0.575 18.215 19.000 -0.350 0.000 0.800 316 A HN 0.620 nan 8.150 nan 0.000 0.453 317 Y N -0.373 119.918 120.300 -0.015 0.000 2.531 317 Y HA 0.161 4.710 4.550 -0.001 0.000 0.249 317 Y C 0.067 175.957 175.900 -0.018 0.000 1.168 317 Y CA -0.642 57.452 58.100 -0.011 0.000 1.226 317 Y CB 0.298 38.756 38.460 -0.005 0.000 1.177 317 Y HN 0.321 nan 8.280 nan 0.000 0.527 318 D N -0.093 120.342 120.400 0.058 0.000 2.792 318 D HA -0.157 4.482 4.640 -0.001 0.000 0.231 318 D C -0.538 175.778 176.300 0.026 0.000 1.160 318 D CA 0.564 54.577 54.000 0.021 0.000 0.697 318 D CB -1.370 39.434 40.800 0.005 0.000 1.070 318 D HN 0.052 nan 8.370 nan 0.000 0.426 319 V N 0.775 120.720 119.914 0.051 0.000 2.408 319 V HA 0.211 4.330 4.120 -0.001 0.000 0.267 319 V C -1.721 174.358 176.094 -0.026 0.000 1.047 319 V CA -1.260 61.050 62.300 0.017 0.000 0.937 319 V CB 1.146 32.990 31.823 0.035 0.000 0.999 319 V HN -0.098 nan 8.190 nan 0.000 0.472 320 P HA 0.102 nan 4.420 nan 0.000 0.268 320 P C -0.629 176.611 177.300 -0.100 0.000 1.204 320 P CA 0.083 63.108 63.100 -0.125 0.000 0.768 320 P CB 0.492 32.074 31.700 -0.197 0.000 0.842 321 V N 4.847 124.716 119.914 -0.074 0.000 2.347 321 V HA 0.240 4.359 4.120 -0.001 0.000 0.280 321 V C 0.186 176.283 176.094 0.005 0.000 1.021 321 V CA -0.406 61.892 62.300 -0.005 0.000 0.847 321 V CB 1.678 33.561 31.823 0.100 0.000 0.990 321 V HN 0.213 nan 8.190 nan 0.000 0.444 322 V N 7.884 127.805 119.914 0.012 0.000 2.327 322 V HA 0.327 4.446 4.120 -0.001 0.000 0.272 322 V C -2.088 174.106 176.094 0.166 0.000 1.019 322 V CA -1.465 60.888 62.300 0.089 0.000 0.814 322 V CB 1.538 33.430 31.823 0.116 0.000 1.040 322 V HN 0.706 nan 8.190 nan 0.000 0.440 323 P HA 0.084 nan 4.420 nan 0.000 0.272 323 P C 0.099 177.521 177.300 0.203 0.000 1.240 323 P CA -0.198 62.984 63.100 0.136 0.000 0.791 323 P CB 0.642 32.379 31.700 0.062 0.000 0.978 324 H N 0.603 119.713 119.070 0.068 0.000 3.016 324 H HA 0.033 4.588 4.556 -0.001 0.000 0.345 324 H C 0.234 175.608 175.328 0.077 0.000 1.066 324 H CA -0.225 55.860 56.048 0.061 0.000 1.390 324 H CB 0.589 30.348 29.762 -0.004 0.000 1.344 324 H HN 0.462 nan 8.280 nan 0.000 0.605 325 A N 4.074 126.651 122.820 -0.406 0.000 2.526 325 A HA 0.038 4.358 4.320 -0.001 0.000 0.287 325 A C 0.466 177.891 177.584 -0.264 0.000 1.232 325 A CA 0.420 52.284 52.037 -0.288 0.000 0.900 325 A CB -0.218 18.538 19.000 -0.405 0.000 1.077 325 A HN 0.642 nan 8.150 nan 0.000 0.535 326 S N 1.840 117.485 115.700 -0.091 0.000 2.741 326 S HA 0.476 4.945 4.470 -0.001 0.000 0.247 326 S C 1.122 175.634 174.600 -0.146 0.000 1.050 326 S CA 0.217 58.420 58.200 0.006 0.000 1.025 326 S CB -0.163 63.141 63.200 0.175 0.000 0.897 326 S HN 1.955 nan 8.310 nan 0.000 0.508 327 G N 3.017 111.571 108.800 -0.410 0.000 2.574 327 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.282 327 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.282 327 G C -2.086 172.026 174.900 -1.314 0.000 1.257 327 G CA 0.034 44.726 45.100 -0.680 0.000 0.956 327 G HN 0.313 nan 8.290 nan 0.000 0.560 328 P HA -0.072 nan 4.420 nan 0.000 0.218 328 P C 1.389 178.597 177.300 -0.153 0.000 1.146 328 P CA 1.982 64.855 63.100 -0.378 0.000 0.813 328 P CB -0.182 31.441 31.700 -0.130 0.000 0.778 329 Y N -0.066 120.050 120.300 -0.307 0.000 2.274 329 Y HA -0.124 4.425 4.550 -0.001 0.000 0.290 329 Y C 2.493 178.372 175.900 -0.035 0.000 1.145 329 Y CA 1.305 59.156 58.100 -0.415 0.000 1.203 329 Y CB -1.766 36.381 38.460 -0.520 0.000 0.984 329 Y HN 0.109 nan 8.280 nan 0.000 0.533 330 S N -1.857 113.884 115.700 0.068 0.000 2.486 330 S HA -0.051 4.418 4.470 -0.001 0.000 0.220 330 S C 1.523 176.358 174.600 0.391 0.000 1.011 330 S CA 0.202 58.534 58.200 0.221 0.000 0.921 330 S CB -0.722 62.587 63.200 0.182 0.000 0.785 330 S HN 0.295 nan 8.310 nan 0.000 0.517 331 Y N 1.869 122.348 120.300 0.299 0.000 2.220 331 Y HA 0.100 4.649 4.550 -0.001 0.000 0.291 331 Y C 2.560 178.533 175.900 0.121 0.000 1.129 331 Y CA 0.660 58.880 58.100 0.200 0.000 1.161 331 Y CB -1.523 37.053 38.460 0.193 0.000 0.997 331 Y HN 0.364 nan 8.280 nan 0.000 0.522 332 H N -1.522 117.759 119.070 0.351 0.000 2.387 332 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 332 H C 1.976 177.441 175.328 0.228 0.000 1.090 332 H CA 1.775 57.996 56.048 0.288 0.000 1.332 332 H CB -0.696 29.301 29.762 0.393 0.000 1.386 332 H HN 0.271 nan 8.280 nan 0.000 0.516 333 F N 1.400 121.492 119.950 0.236 0.000 2.102 333 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 333 F C 2.400 178.226 175.800 0.043 0.000 1.105 333 F CA 1.518 59.571 58.000 0.088 0.000 1.239 333 F CB -0.232 38.798 39.000 0.049 0.000 0.991 333 F HN 0.027 nan 8.300 nan 0.000 0.474 334 Q N 0.361 120.139 119.800 -0.036 0.000 2.167 334 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 334 Q C 1.989 177.850 176.000 -0.231 0.000 0.970 334 Q CA 1.621 57.309 55.803 -0.191 0.000 0.855 334 Q CB -0.569 28.179 28.738 0.017 0.000 0.911 334 Q HN 0.591 nan 8.270 nan 0.000 0.438 335 I N -0.322 120.148 120.570 -0.167 0.000 2.830 335 I HA -0.129 4.040 4.170 -0.001 0.000 0.263 335 I C 1.447 177.472 176.117 -0.152 0.000 1.230 335 I CA 1.016 62.201 61.300 -0.190 0.000 1.480 335 I CB 0.015 37.825 38.000 -0.317 0.000 1.095 335 I HN 0.240 nan 8.210 nan 0.000 0.455 336 S N -1.605 113.991 115.700 -0.173 0.000 2.511 336 S HA 0.236 4.705 4.470 -0.001 0.000 0.214 336 S C 0.752 175.244 174.600 -0.179 0.000 0.997 336 S CA -0.486 57.649 58.200 -0.108 0.000 0.908 336 S CB 0.049 63.224 63.200 -0.042 0.000 0.803 336 S HN 0.226 nan 8.310 nan 0.000 0.504 337 Q N 1.407 121.028 119.800 -0.299 0.000 2.257 337 Q HA 0.412 4.752 4.340 -0.001 0.000 0.262 337 Q C -2.069 173.807 176.000 -0.206 0.000 0.997 337 Q CA -2.440 53.190 55.803 -0.287 0.000 0.873 337 Q CB 1.435 29.896 28.738 -0.461 0.000 1.312 337 Q HN 0.065 nan 8.270 nan 0.000 0.450 338 P HA -0.158 nan 4.420 nan 0.000 0.216 338 P C 0.384 177.603 177.300 -0.135 0.000 1.150 338 P CA 1.539 64.566 63.100 -0.122 0.000 0.837 338 P CB 0.290 31.934 31.700 -0.093 0.000 0.786 339 N N -0.543 118.066 118.700 -0.151 0.000 2.389 339 N HA 0.038 4.777 4.740 -0.001 0.000 0.260 339 N C -0.599 174.800 175.510 -0.185 0.000 1.191 339 N CA -0.111 52.855 53.050 -0.141 0.000 0.885 339 N CB -0.599 37.832 38.487 -0.093 0.000 1.162 339 N HN 0.035 nan 8.380 nan 0.000 0.512 340 T N -2.115 112.297 114.554 -0.236 0.000 3.317 340 T HA 0.344 4.693 4.350 -0.001 0.000 0.361 340 T C -2.244 172.282 174.700 -0.289 0.000 1.499 340 T CA -1.241 60.696 62.100 -0.272 0.000 1.529 340 T CB 2.122 70.771 68.868 -0.365 0.000 0.997 340 T HN -0.137 nan 8.240 nan 0.000 0.624 341 P HA 0.142 nan 4.420 nan 0.000 0.224 341 P C 0.025 177.203 177.300 -0.204 0.000 1.157 341 P CA 0.563 63.443 63.100 -0.365 0.000 0.799 341 P CB -0.061 31.338 31.700 -0.502 0.000 0.809 342 F N -3.751 116.221 119.950 0.037 0.000 3.169 342 F HA 0.769 5.295 4.527 -0.002 0.000 0.325 342 F C -1.106 174.762 175.800 0.114 0.000 1.175 342 F CA -1.315 56.748 58.000 0.104 0.000 0.887 342 F CB 0.157 39.374 39.000 0.362 0.000 1.457 342 F HN -0.404 nan 8.300 nan 0.000 0.496 343 Q N 0.758 120.812 119.800 0.424 0.000 2.418 343 Q HA 0.265 4.605 4.340 -0.001 0.000 0.282 343 Q C -1.801 174.225 176.000 0.042 0.000 1.044 343 Q CA -0.582 55.284 55.803 0.106 0.000 0.813 343 Q CB 3.197 31.696 28.738 -0.397 0.000 1.428 343 Q HN 0.892 nan 8.270 nan 0.000 0.402 344 E N 1.581 121.768 120.200 -0.020 0.000 2.249 344 E HA 0.284 4.633 4.350 -0.001 0.000 0.280 344 E C -1.433 175.241 176.600 0.124 0.000 1.016 344 E CA -0.200 55.943 56.400 -0.428 0.000 0.830 344 E CB 0.842 30.368 29.700 -0.290 0.000 1.081 344 E HN 0.439 nan 8.360 nan 0.000 0.395 345 Y N 3.603 123.857 120.300 -0.077 0.000 2.429 345 Y HA 0.347 4.896 4.550 -0.001 0.000 0.342 345 Y C -1.028 174.755 175.900 -0.195 0.000 1.004 345 Y CA -1.055 57.022 58.100 -0.038 0.000 1.075 345 Y CB 1.378 39.851 38.460 0.023 0.000 1.214 345 Y HN 0.494 nan 8.280 nan 0.000 0.455 346 L N 5.271 126.183 121.223 -0.519 0.000 2.264 346 L HA 0.666 5.005 4.340 -0.001 0.000 0.289 346 L C -0.247 176.549 176.870 -0.122 0.000 1.044 346 L CA -0.380 54.308 54.840 -0.253 0.000 0.807 346 L CB 0.775 42.702 42.059 -0.220 0.000 1.192 346 L HN 0.743 nan 8.230 nan 0.000 0.425 347 A N 4.521 127.355 122.820 0.023 0.000 2.899 347 A HA 0.148 4.467 4.320 -0.001 0.000 0.287 347 A C 0.648 178.421 177.584 0.314 0.000 1.715 347 A CA -0.102 51.996 52.037 0.102 0.000 1.393 347 A CB -1.155 17.820 19.000 -0.043 0.000 1.070 347 A HN 0.817 nan 8.150 nan 0.000 0.587 348 N N 1.186 120.021 118.700 0.226 0.000 2.322 348 N HA -0.024 4.715 4.740 -0.001 0.000 0.216 348 N C 0.157 175.771 175.510 0.175 0.000 1.144 348 N CA 0.426 53.640 53.050 0.273 0.000 0.830 348 N CB -0.272 38.281 38.487 0.110 0.000 1.034 348 N HN 0.463 nan 8.380 nan 0.000 0.484 349 S N -0.067 115.703 115.700 0.116 0.000 2.576 349 S HA 0.265 4.735 4.470 -0.001 0.000 0.276 349 S C -1.565 172.919 174.600 -0.193 0.000 1.339 349 S CA -0.882 57.277 58.200 -0.068 0.000 1.039 349 S CB 1.410 64.607 63.200 -0.004 0.000 0.902 349 S HN -0.117 nan 8.310 nan 0.000 0.516 350 P HA -0.174 nan 4.420 nan 0.000 0.216 350 P C 0.644 178.019 177.300 0.126 0.000 1.154 350 P CA 1.764 64.703 63.100 -0.269 0.000 0.865 350 P CB -0.193 31.413 31.700 -0.157 0.000 0.789 351 D N -2.496 117.933 120.400 0.049 0.000 2.323 351 D HA 0.091 4.730 4.640 -0.001 0.000 0.209 351 D C 1.410 177.679 176.300 -0.051 0.000 0.973 351 D CA 0.871 54.889 54.000 0.030 0.000 0.874 351 D CB -1.144 39.653 40.800 -0.005 0.000 0.930 351 D HN 0.204 nan 8.370 nan 0.000 0.521 352 G N 0.357 109.130 108.800 -0.046 0.000 2.153 352 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.252 352 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.252 352 G C 0.878 175.683 174.900 -0.158 0.000 0.994 352 G CA 0.567 45.524 45.100 -0.237 0.000 0.698 352 G HN 0.453 nan 8.290 nan 0.000 0.521 353 K N -0.357 119.998 120.400 -0.074 0.000 2.373 353 K HA 0.298 4.617 4.320 -0.001 0.000 0.200 353 K C 1.045 177.631 176.600 -0.022 0.000 1.054 353 K CA 0.780 57.031 56.287 -0.059 0.000 1.065 353 K CB 0.613 33.083 32.500 -0.050 0.000 0.886 353 K HN 0.581 nan 8.250 nan 0.000 0.546 354 S N -0.394 115.306 115.700 -0.001 0.000 2.667 354 S HA 0.533 5.002 4.470 -0.001 0.000 0.292 354 S C -0.315 174.324 174.600 0.065 0.000 1.126 354 S CA -1.023 57.195 58.200 0.030 0.000 0.881 354 S CB 1.684 64.896 63.200 0.020 0.000 1.132 354 S HN -0.065 nan 8.310 nan 0.000 0.492 355 V N 0.138 120.113 119.914 0.102 0.000 2.481 355 V HA 0.706 4.825 4.120 -0.001 0.000 0.286 355 V C -0.470 175.716 176.094 0.153 0.000 1.042 355 V CA -0.744 61.664 62.300 0.180 0.000 0.928 355 V CB 0.279 32.243 31.823 0.235 0.000 0.986 355 V HN 0.858 nan 8.190 nan 0.000 0.462 356 L N 3.639 124.974 121.223 0.186 0.000 2.303 356 L HA 0.639 4.978 4.340 -0.001 0.000 0.266 356 L C -2.445 174.530 176.870 0.176 0.000 1.011 356 L CA -2.226 52.694 54.840 0.133 0.000 0.818 356 L CB 2.274 44.383 42.059 0.083 0.000 1.326 356 L HN 0.393 nan 8.230 nan 0.000 0.435 357 P HA -0.050 nan 4.420 nan 0.000 0.266 357 P C 0.753 178.068 177.300 0.026 0.000 1.195 357 P CA -0.183 62.995 63.100 0.131 0.000 0.768 357 P CB 0.689 32.473 31.700 0.140 0.000 0.838 358 V N 0.278 120.112 119.914 -0.133 0.000 2.667 358 V HA -0.099 4.020 4.120 -0.001 0.000 0.252 358 V C 0.879 176.742 176.094 -0.385 0.000 1.065 358 V CA 1.595 63.657 62.300 -0.396 0.000 1.083 358 V CB -1.306 30.104 31.823 -0.688 0.000 0.692 358 V HN 0.281 nan 8.190 nan 0.000 0.468 359 F N 1.729 121.750 119.950 0.119 0.000 2.641 359 F HA 0.734 5.260 4.527 -0.002 0.000 0.302 359 F C 1.776 177.594 175.800 0.031 0.000 1.098 359 F CA -0.112 57.947 58.000 0.099 0.000 1.318 359 F CB -0.108 39.055 39.000 0.272 0.000 1.035 359 F HN 0.452 nan 8.300 nan 0.000 0.551 360 G N 0.886 109.779 108.800 0.154 0.000 2.557 360 G HA2 -0.422 3.537 3.960 -0.001 0.000 0.292 360 G HA3 -0.422 3.537 3.960 -0.001 0.000 0.292 360 G C 0.892 175.835 174.900 0.072 0.000 1.162 360 G CA 0.653 45.806 45.100 0.090 0.000 0.964 360 G HN 0.261 nan 8.290 nan 0.000 0.541 361 D N 0.196 120.606 120.400 0.015 0.000 2.347 361 D HA 0.195 4.835 4.640 -0.001 0.000 0.213 361 D C 2.413 178.666 176.300 -0.079 0.000 0.985 361 D CA 0.724 54.715 54.000 -0.016 0.000 0.879 361 D CB 0.103 40.885 40.800 -0.030 0.000 0.919 361 D HN 0.265 nan 8.370 nan 0.000 0.526 362 L N -0.531 120.584 121.223 -0.180 0.000 2.109 362 L HA 0.171 4.510 4.340 -0.001 0.000 0.207 362 L C -0.136 176.360 176.870 -0.623 0.000 1.086 362 L CA 1.141 55.675 54.840 -0.509 0.000 0.760 362 L CB -0.165 41.400 42.059 -0.825 0.000 0.910 362 L HN -0.216 nan 8.230 nan 0.000 0.437 363 F N -1.390 118.608 119.950 0.080 0.000 2.556 363 F HA 0.355 4.881 4.527 -0.001 0.000 0.327 363 F C 1.266 177.116 175.800 0.083 0.000 1.059 363 F CA -0.730 57.326 58.000 0.093 0.000 0.953 363 F CB 0.830 39.924 39.000 0.157 0.000 1.227 363 F HN -0.197 nan 8.300 nan 0.000 0.478 364 I N -1.440 119.298 120.570 0.280 0.000 3.783 364 I HA 0.191 4.360 4.170 -0.001 0.000 0.310 364 I C -0.038 176.172 176.117 0.156 0.000 1.274 364 I CA 0.342 61.743 61.300 0.168 0.000 1.294 364 I CB -0.138 37.936 38.000 0.123 0.000 1.051 364 I HN 0.510 nan 8.210 nan 0.000 0.435 365 D N 0.201 120.716 120.400 0.192 0.000 2.881 365 D HA 0.080 4.719 4.640 -0.001 0.000 0.325 365 D C -0.082 176.299 176.300 0.134 0.000 1.621 365 D CA -0.363 53.720 54.000 0.138 0.000 0.785 365 D CB -0.711 40.162 40.800 0.122 0.000 1.233 365 D HN 0.260 nan 8.370 nan 0.000 0.447 366 E N 2.430 122.733 120.200 0.172 0.000 2.480 366 E HA 0.091 4.440 4.350 -0.001 0.000 0.258 366 E C -1.889 174.784 176.600 0.122 0.000 0.984 366 E CA -1.114 55.382 56.400 0.161 0.000 0.930 366 E CB 0.728 30.563 29.700 0.226 0.000 0.936 366 E HN 0.149 nan 8.360 nan 0.000 0.466 367 P HA 0.125 nan 4.420 nan 0.000 0.271 367 P C -0.720 176.596 177.300 0.026 0.000 1.226 367 P CA 0.421 63.564 63.100 0.071 0.000 0.765 367 P CB 0.474 32.248 31.700 0.123 0.000 0.835 368 I N 5.678 126.158 120.570 -0.151 0.000 2.498 368 I HA 0.273 4.442 4.170 -0.001 0.000 0.290 368 I C -2.147 173.637 176.117 -0.555 0.000 1.032 368 I CA -2.525 58.571 61.300 -0.341 0.000 1.073 368 I CB 2.839 40.721 38.000 -0.197 0.000 1.251 368 I HN 0.153 nan 8.210 nan 0.000 0.426 369 P HA 0.095 nan 4.420 nan 0.000 0.231 369 P C 0.880 177.735 177.300 -0.742 0.000 1.811 369 P CA -0.273 62.283 63.100 -0.907 0.000 1.051 369 P CB -0.106 30.779 31.700 -1.359 0.000 1.951 370 T N -1.238 113.007 114.554 -0.514 0.000 2.962 370 T HA -0.074 4.276 4.350 -0.001 0.000 0.270 370 T C 1.156 175.642 174.700 -0.357 0.000 1.088 370 T CA 0.984 62.880 62.100 -0.341 0.000 1.127 370 T CB -0.355 68.380 68.868 -0.221 0.000 0.883 370 T HN 0.209 nan 8.240 nan 0.000 0.493 371 K N 0.546 120.677 120.400 -0.448 0.000 2.455 371 K HA 0.430 4.750 4.320 -0.001 0.000 0.206 371 K C 1.131 177.515 176.600 -0.360 0.000 1.027 371 K CA 0.161 56.251 56.287 -0.328 0.000 1.113 371 K CB 0.570 32.974 32.500 -0.161 0.000 0.850 371 K HN 0.444 nan 8.250 nan 0.000 0.503 372 G N 1.678 109.989 108.800 -0.816 0.000 2.141 372 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.242 372 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.242 372 G C -0.358 174.491 174.900 -0.084 0.000 0.982 372 G CA 0.636 45.191 45.100 -0.908 0.000 0.662 372 G HN 0.453 nan 8.290 nan 0.000 0.527 373 Y N -2.289 117.879 120.300 -0.219 0.000 2.592 373 Y HA 0.779 5.329 4.550 -0.001 0.000 0.334 373 Y C -0.925 174.944 175.900 -0.051 0.000 1.136 373 Y CA -1.901 56.239 58.100 0.066 0.000 1.042 373 Y CB 0.983 39.462 38.460 0.033 0.000 1.325 373 Y HN 0.185 nan 8.280 nan 0.000 0.457 374 L N 2.395 123.694 121.223 0.127 0.000 2.333 374 L HA 0.821 5.160 4.340 -0.001 0.000 0.263 374 L C -0.184 176.730 176.870 0.074 0.000 1.014 374 L CA -0.955 53.845 54.840 -0.067 0.000 0.820 374 L CB 2.861 44.852 42.059 -0.113 0.000 1.352 374 L HN 0.994 nan 8.230 nan 0.000 0.421 375 T N -4.518 110.036 114.554 0.001 0.000 2.938 375 T HA 0.240 4.589 4.350 -0.001 0.000 0.285 375 T C 1.022 175.673 174.700 -0.082 0.000 1.028 375 T CA 0.051 62.157 62.100 0.011 0.000 1.005 375 T CB 1.502 70.403 68.868 0.056 0.000 1.157 375 T HN 0.752 nan 8.240 nan 0.000 0.550 376 T N -1.277 113.215 114.554 -0.103 0.000 2.803 376 T HA -0.070 4.279 4.350 -0.001 0.000 0.269 376 T C 2.248 176.927 174.700 -0.036 0.000 1.052 376 T CA 1.035 63.032 62.100 -0.172 0.000 1.136 376 T CB -0.939 67.884 68.868 -0.075 0.000 0.864 376 T HN 0.839 nan 8.240 nan 0.000 0.467 377 A N 2.116 124.939 122.820 0.005 0.000 1.969 377 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 377 A C 2.196 179.795 177.584 0.025 0.000 1.169 377 A CA 1.469 53.527 52.037 0.035 0.000 0.635 377 A CB -0.629 18.388 19.000 0.028 0.000 0.810 377 A HN 0.472 nan 8.150 nan 0.000 0.445 378 D N -0.053 120.339 120.400 -0.012 0.000 2.219 378 D HA -0.064 4.575 4.640 -0.001 0.000 0.205 378 D C 1.485 177.800 176.300 0.024 0.000 0.970 378 D CA 0.927 54.918 54.000 -0.016 0.000 0.851 378 D CB -0.075 40.684 40.800 -0.069 0.000 0.943 378 D HN 0.472 nan 8.370 nan 0.000 0.488 379 L N 0.378 121.602 121.223 0.002 0.000 2.607 379 L HA 0.085 4.424 4.340 -0.001 0.000 0.228 379 L C 0.326 177.338 176.870 0.236 0.000 1.123 379 L CA -0.002 54.862 54.840 0.040 0.000 0.890 379 L CB 0.319 42.183 42.059 -0.325 0.000 1.103 379 L HN -0.327 nan 8.230 nan 0.000 0.468 380 D N 2.320 122.836 120.400 0.194 0.000 2.688 380 D HA 0.202 4.841 4.640 -0.001 0.000 0.228 380 D C -0.015 176.371 176.300 0.143 0.000 1.116 380 D CA 0.500 54.619 54.000 0.200 0.000 1.023 380 D CB 0.178 41.065 40.800 0.144 0.000 1.100 380 D HN 0.177 nan 8.370 nan 0.000 0.487 381 K N 0.611 121.112 120.400 0.167 0.000 2.508 381 K HA 0.427 4.747 4.320 -0.001 0.000 0.260 381 K C -2.739 173.922 176.600 0.101 0.000 0.949 381 K CA -2.038 54.319 56.287 0.117 0.000 0.834 381 K CB 2.549 35.120 32.500 0.117 0.000 1.365 381 K HN -0.137 nan 8.250 nan 0.000 0.437 382 P HA -0.005 nan 4.420 nan 0.000 0.265 382 P C 0.368 177.651 177.300 -0.028 0.000 1.193 382 P CA 0.856 63.964 63.100 0.013 0.000 0.765 382 P CB 0.608 32.314 31.700 0.011 0.000 0.823 383 G N 2.597 111.342 108.800 -0.092 0.000 2.550 383 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.277 383 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.277 383 G C 0.437 175.101 174.900 -0.393 0.000 1.190 383 G CA 0.046 45.004 45.100 -0.238 0.000 0.971 383 G HN 0.387 nan 8.290 nan 0.000 0.559 384 F N 2.715 122.540 119.950 -0.210 0.000 2.811 384 F HA 0.391 4.917 4.527 -0.001 0.000 0.301 384 F C 2.328 178.052 175.800 -0.126 0.000 1.151 384 F CA 1.505 59.309 58.000 -0.327 0.000 1.412 384 F CB 0.209 39.078 39.000 -0.218 0.000 1.113 384 F HN 1.693 nan 8.300 nan 0.000 0.579 385 G N 0.772 109.602 108.800 0.050 0.000 2.136 385 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.242 385 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.242 385 G C 0.037 174.962 174.900 0.042 0.000 0.989 385 G CA -0.186 44.964 45.100 0.083 0.000 0.682 385 G HN 0.265 nan 8.290 nan 0.000 0.522 386 L N 1.267 122.459 121.223 -0.052 0.000 2.307 386 L HA 0.618 4.957 4.340 -0.001 0.000 0.282 386 L C 0.324 177.319 176.870 0.208 0.000 1.051 386 L CA -0.573 54.209 54.840 -0.096 0.000 0.804 386 L CB 1.739 43.417 42.059 -0.635 0.000 1.197 386 L HN 0.106 nan 8.230 nan 0.000 0.431 387 T N 3.360 118.109 114.554 0.325 0.000 2.797 387 T HA 0.489 4.839 4.350 -0.001 0.000 0.279 387 T C 0.119 175.118 174.700 0.500 0.000 0.991 387 T CA -0.553 61.805 62.100 0.429 0.000 0.979 387 T CB 1.370 70.387 68.868 0.248 0.000 0.943 387 T HN 0.366 nan 8.240 nan 0.000 0.444 388 I N 1.452 122.221 120.570 0.332 0.000 2.598 388 I HA 0.205 4.374 4.170 -0.001 0.000 0.284 388 I C 0.535 176.665 176.117 0.021 0.000 1.140 388 I CA -0.586 60.753 61.300 0.064 0.000 1.420 388 I CB 0.016 37.844 38.000 -0.287 0.000 1.387 388 I HN 0.454 nan 8.210 nan 0.000 0.553 389 N N 9.365 128.053 118.700 -0.020 0.000 2.438 389 N HA 0.115 4.855 4.740 -0.001 0.000 0.267 389 N C -1.330 174.140 175.510 -0.066 0.000 1.222 389 N CA -2.007 51.029 53.050 -0.022 0.000 0.930 389 N CB 0.778 39.248 38.487 -0.029 0.000 1.083 389 N HN 0.447 nan 8.380 nan 0.000 0.476 390 P HA -0.070 nan 4.420 nan 0.000 0.226 390 P C 0.671 177.940 177.300 -0.052 0.000 1.153 390 P CA 0.640 63.709 63.100 -0.052 0.000 0.777 390 P CB 0.173 31.858 31.700 -0.025 0.000 0.794 391 A N 1.074 123.869 122.820 -0.041 0.000 1.902 391 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 391 A C 2.358 179.907 177.584 -0.058 0.000 1.181 391 A CA 1.912 53.926 52.037 -0.040 0.000 0.623 391 A CB -1.402 17.582 19.000 -0.026 0.000 0.818 391 A HN 0.247 nan 8.150 nan 0.000 0.443 392 A N -1.202 121.568 122.820 -0.083 0.000 2.238 392 A HA 0.116 4.436 4.320 -0.001 0.000 0.208 392 A C 1.967 179.468 177.584 -0.138 0.000 1.177 392 A CA 0.751 52.722 52.037 -0.110 0.000 0.804 392 A CB -0.424 18.490 19.000 -0.144 0.000 0.823 392 A HN 0.498 nan 8.150 nan 0.000 0.482 393 R N -0.456 119.962 120.500 -0.138 0.000 2.189 393 R HA -0.021 4.319 4.340 -0.001 0.000 0.218 393 R C 2.124 178.350 176.300 -0.123 0.000 1.074 393 R CA 0.929 56.929 56.100 -0.167 0.000 0.991 393 R CB -0.196 30.012 30.300 -0.153 0.000 0.883 393 R HN 0.491 nan 8.270 nan 0.000 0.457 394 A N 0.909 123.680 122.820 -0.080 0.000 1.933 394 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 394 A C 1.780 179.339 177.584 -0.043 0.000 1.175 394 A CA 1.208 53.215 52.037 -0.050 0.000 0.628 394 A CB -0.160 18.818 19.000 -0.036 0.000 0.814 394 A HN 0.215 nan 8.150 nan 0.000 0.444 395 K N -0.585 119.781 120.400 -0.058 0.000 2.288 395 K HA 0.034 4.353 4.320 -0.001 0.000 0.201 395 K C -0.319 176.266 176.600 -0.025 0.000 1.048 395 K CA 0.249 56.511 56.287 -0.041 0.000 0.956 395 K CB -0.353 32.115 32.500 -0.053 0.000 0.746 395 K HN 0.583 nan 8.250 nan 0.000 0.461 396 L N 1.321 122.510 121.223 -0.056 0.000 2.315 396 L HA 0.348 4.687 4.340 -0.001 0.000 0.283 396 L C -0.244 176.700 176.870 0.124 0.000 1.089 396 L CA -0.222 54.616 54.840 -0.004 0.000 0.833 396 L CB 0.244 42.195 42.059 -0.181 0.000 1.170 396 L HN -0.132 nan 8.230 nan 0.000 0.442 397 I N 4.452 125.151 120.570 0.215 0.000 2.321 397 I HA 0.398 4.567 4.170 -0.001 0.000 0.291 397 I C -2.059 174.271 176.117 0.356 0.000 0.998 397 I CA -2.044 59.392 61.300 0.226 0.000 1.227 397 I CB 1.271 39.345 38.000 0.124 0.000 1.368 397 I HN 0.383 nan 8.210 nan 0.000 0.466 398 P HA -0.006 nan 4.420 nan 0.000 0.267 398 P C 0.425 177.851 177.300 0.210 0.000 1.200 398 P CA -0.014 63.201 63.100 0.191 0.000 0.772 398 P CB 0.546 32.337 31.700 0.152 0.000 0.855 399 S N -0.012 115.750 115.700 0.103 0.000 2.593 399 S HA -0.038 4.431 4.470 -0.001 0.000 0.217 399 S C 1.011 175.644 174.600 0.054 0.000 0.966 399 S CA 0.192 58.458 58.200 0.111 0.000 0.914 399 S CB -0.743 62.537 63.200 0.134 0.000 0.776 399 S HN 0.277 nan 8.310 nan 0.000 0.523 400 D N 2.516 123.003 120.400 0.145 0.000 2.149 400 D HA -0.217 4.422 4.640 -0.001 0.000 0.194 400 D C 1.628 178.017 176.300 0.148 0.000 1.001 400 D CA 1.890 56.000 54.000 0.183 0.000 0.849 400 D CB -0.713 40.159 40.800 0.120 0.000 0.939 400 D HN 0.852 nan 8.370 nan 0.000 0.449 401 Y N 0.116 120.427 120.300 0.019 0.000 2.315 401 Y HA -0.049 4.500 4.550 -0.001 0.000 0.288 401 Y C 1.856 177.707 175.900 -0.082 0.000 1.154 401 Y CA 0.698 58.790 58.100 -0.013 0.000 1.229 401 Y CB -0.779 37.675 38.460 -0.010 0.000 0.980 401 Y HN -0.048 nan 8.280 nan 0.000 0.540 402 L N -0.789 119.873 121.223 -0.935 0.000 2.551 402 L HA -0.021 4.318 4.340 -0.001 0.000 0.228 402 L C 0.582 177.008 176.870 -0.741 0.000 1.153 402 L CA 0.647 54.917 54.840 -0.949 0.000 0.851 402 L CB -0.324 41.058 42.059 -1.128 0.000 0.959 402 L HN 0.249 nan 8.230 nan 0.000 0.451 403 F N -1.590 118.292 119.950 -0.114 0.000 2.688 403 F HA 0.201 4.727 4.527 -0.001 0.000 0.310 403 F C 0.843 176.618 175.800 -0.042 0.000 1.098 403 F CA -0.556 57.394 58.000 -0.083 0.000 1.228 403 F CB 0.019 38.915 39.000 -0.173 0.000 1.042 403 F HN -0.270 nan 8.300 nan 0.000 0.557 404 K N 1.796 122.247 120.400 0.086 0.000 2.187 404 K HA 0.237 4.556 4.320 -0.001 0.000 0.242 404 K C -0.344 176.290 176.600 0.057 0.000 1.179 404 K CA -0.118 56.214 56.287 0.075 0.000 1.097 404 K CB 0.511 33.060 32.500 0.082 0.000 1.634 404 K HN 0.031 nan 8.250 nan 0.000 0.335 405 V N 4.277 124.227 119.914 0.060 0.000 2.432 405 V HA 0.381 4.500 4.120 -0.001 0.000 0.275 405 V C -1.822 174.293 176.094 0.034 0.000 1.043 405 V CA -1.774 60.555 62.300 0.047 0.000 0.925 405 V CB 0.570 32.429 31.823 0.060 0.000 0.985 405 V HN 0.602 nan 8.190 nan 0.000 0.466 406 P HA 0.425 nan 4.420 nan 0.000 0.276 406 P C -0.631 176.677 177.300 0.014 0.000 1.261 406 P CA -0.419 62.693 63.100 0.019 0.000 0.800 406 P CB 1.086 32.796 31.700 0.016 0.000 1.066 407 E N 0.000 120.206 120.200 0.010 0.000 2.725 407 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 407 E CA 0.000 56.404 56.400 0.006 0.000 0.976 407 E CB 0.000 29.703 29.700 0.005 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440