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_G 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 0.000 176.881 176.870 0.018 0.000 1.165 1 L CA 0.000 54.849 54.840 0.016 0.000 0.813 1 L CB 0.000 42.068 42.059 0.016 0.000 0.961 2 S N -0.827 114.882 115.700 0.014 0.000 2.548 2 S HA 0.026 4.496 4.470 0.000 0.000 0.215 2 S C 1.575 176.183 174.600 0.013 0.000 0.976 2 S CA 0.700 58.909 58.200 0.014 0.000 0.908 2 S CB -0.276 62.930 63.200 0.011 0.000 0.781 2 S HN 0.509 nan 8.310 nan 0.000 0.519 3 S N 1.253 116.960 115.700 0.012 0.000 2.453 3 S HA 0.116 4.586 4.470 0.000 0.000 0.231 3 S C 0.874 175.483 174.600 0.015 0.000 1.005 3 S CA 0.390 58.597 58.200 0.011 0.000 0.949 3 S CB -0.883 62.323 63.200 0.009 0.000 0.774 3 S HN 0.813 nan 8.310 nan 0.000 0.510 4 V N -1.772 118.154 119.914 0.019 0.000 3.103 4 V HA 0.552 4.672 4.120 0.000 0.000 0.318 4 V C -0.167 175.950 176.094 0.038 0.000 1.114 4 V CA -1.729 60.587 62.300 0.026 0.000 1.020 4 V CB 1.290 33.127 31.823 0.024 0.000 1.085 4 V HN 0.078 nan 8.190 nan 0.000 0.446 5 K N 1.052 121.485 120.400 0.055 0.000 2.511 5 K HA 0.001 4.321 4.320 0.000 0.000 0.280 5 K C -0.361 176.294 176.600 0.092 0.000 1.008 5 K CA 0.369 56.701 56.287 0.075 0.000 1.050 5 K CB 0.103 32.676 32.500 0.122 0.000 0.889 5 K HN 0.974 nan 8.250 nan 0.000 0.484 6 D N 4.611 125.047 120.400 0.061 0.000 2.435 6 D HA 0.035 4.675 4.640 0.000 0.000 0.230 6 D C -0.998 175.344 176.300 0.071 0.000 1.215 6 D CA -0.237 53.801 54.000 0.062 0.000 0.947 6 D CB -0.303 40.513 40.800 0.026 0.000 1.048 6 D HN 0.232 nan 8.370 nan 0.000 0.512 7 F N 4.719 124.660 119.950 -0.014 0.000 2.456 7 F HA 0.297 4.824 4.527 0.000 0.000 0.358 7 F C -1.535 174.256 175.800 -0.015 0.000 1.095 7 F CA -1.985 56.003 58.000 -0.019 0.000 1.216 7 F CB 0.726 39.708 39.000 -0.030 0.000 1.125 7 F HN 0.303 nan 8.300 nan 0.000 0.549 8 P HA -0.007 nan 4.420 nan 0.000 0.267 8 P C -0.945 176.422 177.300 0.113 0.000 1.205 8 P CA -0.135 62.955 63.100 -0.018 0.000 0.765 8 P CB 0.535 32.158 31.700 -0.129 0.000 0.828 9 K N 2.711 123.161 120.400 0.084 0.000 2.102 9 K HA 0.350 4.670 4.320 0.000 0.000 0.244 9 K C 0.635 177.279 176.600 0.073 0.000 1.021 9 K CA -0.952 55.387 56.287 0.087 0.000 0.913 9 K CB 0.420 32.956 32.500 0.060 0.000 1.062 9 K HN 0.436 nan 8.250 nan 0.000 0.485 10 I N 2.095 122.706 120.570 0.069 0.000 2.517 10 I HA -0.043 4.127 4.170 0.000 0.000 0.285 10 I C 1.772 177.920 176.117 0.052 0.000 1.106 10 I CA 0.345 61.683 61.300 0.064 0.000 1.402 10 I CB 0.493 38.532 38.000 0.065 0.000 1.399 10 I HN 0.535 nan 8.210 nan 0.000 0.535 11 K N 5.443 125.873 120.400 0.051 0.000 2.099 11 K HA 0.295 4.616 4.320 0.000 0.000 0.203 11 K C 0.423 177.050 176.600 0.045 0.000 1.047 11 K CA 0.616 56.928 56.287 0.042 0.000 0.963 11 K CB 0.392 32.915 32.500 0.039 0.000 0.759 11 K HN 0.745 nan 8.250 nan 0.000 0.451 12 A N 0.743 123.600 122.820 0.062 0.000 2.587 12 A HA 0.612 4.932 4.320 0.000 0.000 0.293 12 A C -1.717 175.925 177.584 0.096 0.000 1.087 12 A CA -0.748 51.331 52.037 0.070 0.000 0.692 12 A CB 1.308 20.349 19.000 0.068 0.000 1.291 12 A HN 0.289 nan 8.150 nan 0.000 0.407 13 I N 0.284 120.921 120.570 0.113 0.000 2.534 13 I HA 0.695 4.865 4.170 0.000 0.000 0.288 13 I C -0.809 175.435 176.117 0.212 0.000 1.077 13 I CA -0.383 61.003 61.300 0.143 0.000 1.051 13 I CB 1.492 39.554 38.000 0.104 0.000 1.234 13 I HN 0.730 nan 8.210 nan 0.000 0.425 14 R N 4.535 125.153 120.500 0.197 0.000 2.740 14 R HA 0.722 5.063 4.340 0.000 0.000 0.282 14 R C -0.997 175.341 176.300 0.064 0.000 0.969 14 R CA -0.750 55.419 56.100 0.117 0.000 0.918 14 R CB 2.269 32.609 30.300 0.067 0.000 1.175 14 R HN 0.762 nan 8.270 nan 0.000 0.464 15 S N 1.330 116.996 115.700 -0.056 0.000 2.568 15 S HA 0.750 5.220 4.470 0.000 0.000 0.293 15 S C -0.975 173.428 174.600 -0.329 0.000 1.089 15 S CA -0.772 57.440 58.200 0.020 0.000 0.945 15 S CB 1.325 64.692 63.200 0.279 0.000 1.077 15 S HN 0.382 nan 8.310 nan 0.000 0.485 16 F N 0.417 120.535 119.950 0.280 0.000 2.588 16 F HA 0.507 5.035 4.527 0.000 0.000 0.318 16 F C -0.662 175.278 175.800 0.233 0.000 1.155 16 F CA -0.896 57.231 58.000 0.211 0.000 0.967 16 F CB 1.345 40.415 39.000 0.116 0.000 1.236 16 F HN 0.461 nan 8.300 nan 0.000 0.455 17 I N 3.955 124.754 120.570 0.382 0.000 2.474 17 I HA 0.210 4.381 4.170 0.000 0.000 0.287 17 I C -0.042 176.214 176.117 0.231 0.000 1.048 17 I CA 0.039 61.523 61.300 0.307 0.000 1.383 17 I CB 0.615 38.781 38.000 0.278 0.000 1.412 17 I HN 0.384 nan 8.210 nan 0.000 0.531 18 I N 5.923 126.601 120.570 0.180 0.000 2.337 18 I HA 0.260 4.430 4.170 0.000 0.000 0.291 18 I C 1.114 177.282 176.117 0.084 0.000 1.046 18 I CA 0.025 61.382 61.300 0.095 0.000 1.324 18 I CB 0.344 38.373 38.000 0.048 0.000 1.409 18 I HN 0.711 nan 8.210 nan 0.000 0.494 35 W N 4.787 126.249 121.300 0.271 0.000 2.425 35 W HA -0.030 4.631 4.660 0.000 0.000 0.277 35 W C 0.011 176.601 176.519 0.118 0.000 1.231 35 W CA 0.355 57.795 57.345 0.158 0.000 1.248 35 W CB -0.552 28.971 29.460 0.105 0.000 1.117 35 W HN 0.493 nan 8.180 nan 0.000 0.568 36 L N 1.440 122.197 121.223 -0.777 0.000 2.201 36 L HA -0.168 4.172 4.340 0.000 0.000 0.212 36 L C 2.525 179.098 176.870 -0.494 0.000 1.105 36 L CA 1.755 55.997 54.840 -0.996 0.000 0.775 36 L CB -0.263 41.082 42.059 -1.191 0.000 0.913 36 L HN 0.050 nan 8.230 nan 0.000 0.440 37 I N -6.098 114.275 120.570 -0.329 0.000 4.244 37 I HA 0.147 4.317 4.170 0.000 0.000 0.318 37 I C 1.032 177.097 176.117 -0.087 0.000 1.282 37 I CA 0.216 61.385 61.300 -0.218 0.000 1.276 37 I CB 0.141 38.002 38.000 -0.231 0.000 1.183 37 I HN -0.092 nan 8.210 nan 0.000 0.431 38 D N 0.784 121.173 120.400 -0.018 0.000 2.454 38 D HA 0.174 4.814 4.640 0.000 0.000 0.219 38 D C 0.999 177.342 176.300 0.072 0.000 1.081 38 D CA 0.331 54.352 54.000 0.035 0.000 0.867 38 D CB 0.664 41.495 40.800 0.053 0.000 1.054 38 D HN 0.208 nan 8.370 nan 0.000 0.500 39 S N 0.633 116.403 115.700 0.117 0.000 2.614 39 S HA 0.063 4.533 4.470 0.000 0.000 0.265 39 S C -0.220 174.417 174.600 0.061 0.000 1.303 39 S CA -0.439 57.840 58.200 0.133 0.000 1.000 39 S CB 0.794 64.147 63.200 0.255 0.000 0.935 39 S HN -0.127 nan 8.310 nan 0.000 0.551 40 D N 2.099 122.495 120.400 -0.007 0.000 2.349 40 D HA 0.276 4.916 4.640 0.000 0.000 0.266 40 D C -0.556 175.635 176.300 -0.181 0.000 1.293 40 D CA 0.699 54.606 54.000 -0.154 0.000 0.926 40 D CB -0.216 40.377 40.800 -0.345 0.000 1.090 40 D HN 0.348 nan 8.370 nan 0.000 0.502 41 I N 1.289 121.797 120.570 -0.104 0.000 2.466 41 I HA 0.067 4.237 4.170 0.000 0.000 0.289 41 I C 0.335 176.434 176.117 -0.030 0.000 1.026 41 I CA -0.733 60.533 61.300 -0.055 0.000 1.078 41 I CB 2.024 40.032 38.000 0.012 0.000 1.249 41 I HN 0.066 nan 8.210 nan 0.000 0.429 42 S N 4.268 119.947 115.700 -0.034 0.000 2.516 42 S HA 0.386 4.856 4.470 0.000 0.000 0.282 42 S C -0.037 174.631 174.600 0.114 0.000 1.286 42 S CA -0.148 58.062 58.200 0.016 0.000 1.066 42 S CB -0.064 63.148 63.200 0.021 0.000 0.884 42 S HN 0.724 nan 8.310 nan 0.000 0.491 43 T N 3.321 117.918 114.554 0.071 0.000 2.883 43 T HA 0.534 4.884 4.350 0.000 0.000 0.296 43 T C -2.430 172.174 174.700 -0.159 0.000 1.117 43 T CA -1.719 60.440 62.100 0.099 0.000 1.006 43 T CB 1.204 70.146 68.868 0.124 0.000 1.191 43 T HN 0.189 nan 8.240 nan 0.000 0.508 44 P HA -0.015 nan 4.420 nan 0.000 0.216 44 P C 1.206 178.241 177.300 -0.442 0.000 1.150 44 P CA 1.366 64.247 63.100 -0.365 0.000 0.843 44 P CB -0.185 31.280 31.700 -0.392 0.000 0.787 45 A N -1.432 121.037 122.820 -0.586 0.000 2.307 45 A HA 0.117 4.437 4.320 0.000 0.000 0.218 45 A C 1.921 179.396 177.584 -0.182 0.000 1.228 45 A CA 0.387 52.199 52.037 -0.375 0.000 0.857 45 A CB -0.876 17.695 19.000 -0.715 0.000 0.897 45 A HN 0.034 nan 8.150 nan 0.000 0.495 46 S N 0.293 115.845 115.700 -0.246 0.000 2.555 46 S HA -0.057 4.413 4.470 0.000 0.000 0.230 46 S C 1.613 176.067 174.600 -0.243 0.000 0.978 46 S CA 0.790 58.916 58.200 -0.123 0.000 0.934 46 S CB -0.136 63.014 63.200 -0.083 0.000 0.766 46 S HN 0.688 nan 8.310 nan 0.000 0.533 47 K N 0.320 120.368 120.400 -0.586 0.000 2.209 47 K HA -0.058 4.263 4.320 0.000 0.000 0.204 47 K C 0.079 176.276 176.600 -0.673 0.000 1.048 47 K CA 0.605 56.389 56.287 -0.839 0.000 0.940 47 K CB 0.063 31.671 32.500 -1.486 0.000 0.729 47 K HN 0.376 nan 8.250 nan 0.000 0.451 48 W N 0.867 122.203 121.300 0.059 0.000 2.632 48 W HA 0.183 4.843 4.660 0.000 0.000 0.328 48 W C 0.947 177.516 176.519 0.085 0.000 1.044 48 W CA -1.107 56.295 57.345 0.096 0.000 1.225 48 W CB 1.292 30.867 29.460 0.191 0.000 1.396 48 W HN -0.007 nan 8.180 nan 0.000 0.499 49 E N 1.394 121.727 120.200 0.223 0.000 2.150 49 E HA -0.233 4.117 4.350 0.000 0.000 0.193 49 E C 2.106 178.738 176.600 0.054 0.000 0.985 49 E CA 1.596 58.060 56.400 0.107 0.000 0.814 49 E CB 0.273 30.016 29.700 0.072 0.000 0.752 49 E HN 0.357 nan 8.360 nan 0.000 0.466 50 Q N -0.894 118.879 119.800 -0.045 0.000 2.360 50 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 50 Q C 0.165 175.951 176.000 -0.357 0.000 0.915 50 Q CA 0.521 56.178 55.803 -0.244 0.000 0.943 50 Q CB 0.145 28.646 28.738 -0.395 0.000 1.064 50 Q HN 0.406 nan 8.270 nan 0.000 0.511 51 Y N 0.681 121.122 120.300 0.234 0.000 2.588 51 Y HA 0.251 4.802 4.550 0.000 0.000 0.247 51 Y C 1.738 177.828 175.900 0.316 0.000 1.157 51 Y CA -0.380 57.915 58.100 0.325 0.000 1.215 51 Y CB 0.790 39.489 38.460 0.398 0.000 1.245 51 Y HN 0.154 nan 8.280 nan 0.000 0.534 52 K N 0.036 120.612 120.400 0.294 0.000 2.334 52 K HA 0.064 4.385 4.320 0.000 0.000 0.195 52 K C 1.455 178.155 176.600 0.166 0.000 1.045 52 K CA 0.535 56.947 56.287 0.208 0.000 1.004 52 K CB 0.268 32.847 32.500 0.132 0.000 0.837 52 K HN -0.027 nan 8.250 nan 0.000 0.510 53 K N 0.963 121.450 120.400 0.145 0.000 2.243 53 K HA 0.101 4.421 4.320 0.000 0.000 0.201 53 K C 0.149 176.806 176.600 0.095 0.000 1.051 53 K CA 0.274 56.622 56.287 0.101 0.000 0.970 53 K CB 0.400 32.945 32.500 0.075 0.000 0.755 53 K HN 0.091 nan 8.250 nan 0.000 0.465 54 S N -0.454 115.322 115.700 0.127 0.000 2.521 54 S HA 0.358 4.829 4.470 0.000 0.000 0.295 54 S C 0.350 174.997 174.600 0.077 0.000 1.098 54 S CA -0.658 57.585 58.200 0.071 0.000 0.999 54 S CB 2.006 65.229 63.200 0.038 0.000 1.034 54 S HN 0.103 nan 8.310 nan 0.000 0.483 55 R N 1.105 121.566 120.500 -0.064 0.000 2.161 55 R HA 0.023 4.363 4.340 0.000 0.000 0.213 55 R C 1.916 177.777 176.300 -0.731 0.000 1.055 55 R CA 1.758 57.687 56.100 -0.284 0.000 0.996 55 R CB -0.257 29.911 30.300 -0.221 0.000 0.901 55 R HN 0.829 nan 8.270 nan 0.000 0.456 56 T N -1.695 112.614 114.554 -0.408 0.000 2.951 56 T HA -0.110 4.240 4.350 0.000 0.000 0.268 56 T C 1.897 176.438 174.700 -0.266 0.000 1.073 56 T CA 1.076 62.964 62.100 -0.355 0.000 1.134 56 T CB -0.171 68.580 68.868 -0.196 0.000 0.884 56 T HN 0.245 nan 8.240 nan 0.000 0.479 57 S N 1.716 117.338 115.700 -0.129 0.000 2.382 57 S HA -0.106 4.364 4.470 0.000 0.000 0.228 57 S C 1.995 176.756 174.600 0.268 0.000 1.027 57 S CA 0.876 59.153 58.200 0.128 0.000 0.991 57 S CB -1.040 62.317 63.200 0.262 0.000 0.823 57 S HN 0.915 nan 8.310 nan 0.000 0.469 58 W N 0.947 122.344 121.300 0.161 0.000 3.211 58 W HA 0.520 5.180 4.660 0.000 0.000 0.292 58 W C 0.740 177.228 176.519 -0.051 0.000 1.268 58 W CA -0.131 57.166 57.345 -0.079 0.000 1.702 58 W CB -0.588 28.779 29.460 -0.156 0.000 1.092 58 W HN 0.582 nan 8.180 nan 0.000 0.643 59 G N 2.469 111.040 108.800 -0.381 0.000 2.455 59 G HA2 -0.269 3.691 3.960 0.000 0.000 0.169 59 G HA3 -0.269 3.691 3.960 0.000 0.000 0.169 59 G C 0.181 174.834 174.900 -0.411 0.000 1.074 59 G CA -0.041 44.899 45.100 -0.266 0.000 0.796 59 G HN 0.339 nan 8.290 nan 0.000 0.489 60 I N 0.230 120.294 120.570 -0.844 0.000 2.546 60 I HA -0.073 4.097 4.170 0.000 0.000 0.255 60 I C 1.984 177.905 176.117 -0.326 0.000 1.163 60 I CA 1.561 62.493 61.300 -0.614 0.000 1.457 60 I CB 0.098 37.652 38.000 -0.742 0.000 1.092 60 I HN 0.472 nan 8.210 nan 0.000 0.434 61 N N 0.058 118.593 118.700 -0.275 0.000 2.230 61 N HA -0.057 4.683 4.740 0.000 0.000 0.202 61 N C 1.402 176.883 175.510 -0.048 0.000 1.119 61 N CA 0.216 53.174 53.050 -0.152 0.000 0.851 61 N CB -0.063 38.342 38.487 -0.138 0.000 0.990 61 N HN 0.236 nan 8.380 nan 0.000 0.497 62 V N 0.965 120.851 119.914 -0.047 0.000 2.490 62 V HA -0.102 4.018 4.120 0.000 0.000 0.250 62 V C 2.060 178.192 176.094 0.063 0.000 1.061 62 V CA 1.327 63.630 62.300 0.005 0.000 1.064 62 V CB -0.208 31.620 31.823 0.008 0.000 0.670 62 V HN 0.267 nan 8.190 nan 0.000 0.461 63 L N -0.344 120.946 121.223 0.112 0.000 2.127 63 L HA 0.360 4.700 4.340 0.000 0.000 0.203 63 L C 1.565 178.563 176.870 0.212 0.000 1.080 63 L CA 0.836 55.778 54.840 0.170 0.000 0.768 63 L CB -1.077 41.134 42.059 0.252 0.000 0.924 63 L HN 0.523 nan 8.230 nan 0.000 0.444 64 G N -0.117 108.843 108.800 0.266 0.000 2.645 64 G HA2 -0.241 3.720 3.960 0.000 0.000 0.239 64 G HA3 -0.241 3.720 3.960 0.000 0.000 0.239 64 G C -0.373 174.794 174.900 0.445 0.000 1.331 64 G CA -0.267 45.027 45.100 0.323 0.000 0.890 64 G HN 0.264 nan 8.290 nan 0.000 0.572 65 S N -0.636 115.271 115.700 0.345 0.000 2.607 65 S HA 0.883 5.353 4.470 0.000 0.000 0.303 65 S C -0.453 174.390 174.600 0.405 0.000 1.086 65 S CA 0.156 58.544 58.200 0.314 0.000 0.995 65 S CB 1.750 65.002 63.200 0.088 0.000 1.084 65 S HN 1.508 nan 8.310 nan 0.000 0.507 66 F N -0.038 119.981 119.950 0.115 0.000 2.613 66 F HA 0.852 5.379 4.527 0.000 0.000 0.310 66 F C -1.762 174.113 175.800 0.124 0.000 1.085 66 F CA -1.326 56.760 58.000 0.143 0.000 0.945 66 F CB 1.012 40.117 39.000 0.173 0.000 1.298 66 F HN 0.467 nan 8.300 nan 0.000 0.455 67 L N 3.148 124.441 121.223 0.116 0.000 2.365 67 L HA 0.802 5.142 4.340 0.000 0.000 0.273 67 L C -1.483 175.513 176.870 0.211 0.000 1.000 67 L CA -0.840 54.020 54.840 0.034 0.000 0.819 67 L CB 2.031 44.136 42.059 0.076 0.000 1.284 67 L HN 0.704 nan 8.230 nan 0.000 0.418 68 V N 3.995 123.978 119.914 0.115 0.000 2.495 68 V HA 0.461 4.582 4.120 0.000 0.000 0.298 68 V C -0.517 175.745 176.094 0.280 0.000 1.031 68 V CA -0.603 61.824 62.300 0.211 0.000 0.871 68 V CB 1.807 33.708 31.823 0.130 0.000 0.988 68 V HN 0.732 nan 8.190 nan 0.000 0.432 69 E N 4.677 125.075 120.200 0.330 0.000 2.183 69 E HA 0.614 4.964 4.350 0.000 0.000 0.271 69 E C -1.203 175.546 176.600 0.248 0.000 0.919 69 E CA -0.575 56.026 56.400 0.336 0.000 0.781 69 E CB 2.622 32.544 29.700 0.371 0.000 1.140 69 E HN 0.518 nan 8.360 nan 0.000 0.402 70 I N 2.392 123.094 120.570 0.221 0.000 2.418 70 I HA 0.221 4.392 4.170 0.000 0.000 0.287 70 I C -0.290 175.916 176.117 0.149 0.000 1.008 70 I CA -0.475 60.921 61.300 0.160 0.000 1.104 70 I CB 1.719 39.795 38.000 0.127 0.000 1.264 70 I HN 0.451 nan 8.210 nan 0.000 0.438 71 E N 5.295 125.571 120.200 0.127 0.000 2.166 71 E HA 0.683 5.033 4.350 0.000 0.000 0.275 71 E C -0.757 175.890 176.600 0.078 0.000 0.941 71 E CA -0.515 55.948 56.400 0.105 0.000 0.784 71 E CB 1.787 31.548 29.700 0.101 0.000 1.115 71 E HN 0.729 nan 8.360 nan 0.000 0.399 72 A N 2.255 125.111 122.820 0.061 0.000 2.239 72 A HA 0.248 4.568 4.320 0.000 0.000 0.303 72 A C 1.174 178.773 177.584 0.025 0.000 1.114 72 A CA 0.160 52.222 52.037 0.041 0.000 0.871 72 A CB 0.460 19.472 19.000 0.020 0.000 1.201 72 A HN 0.822 nan 8.150 nan 0.000 0.506 73 T N -1.950 112.613 114.554 0.014 0.000 2.995 73 T HA -0.111 4.239 4.350 0.000 0.000 0.269 73 T C 0.712 175.408 174.700 -0.006 0.000 1.091 73 T CA 1.519 63.624 62.100 0.008 0.000 1.128 73 T CB -0.342 68.531 68.868 0.008 0.000 0.891 73 T HN 0.718 nan 8.240 nan 0.000 0.492 74 D N 0.808 121.193 120.400 -0.025 0.000 2.328 74 D HA 0.227 4.867 4.640 0.000 0.000 0.221 74 D C 1.576 177.866 176.300 -0.017 0.000 1.072 74 D CA 0.425 54.404 54.000 -0.034 0.000 0.850 74 D CB -0.633 40.124 40.800 -0.073 0.000 0.922 74 D HN 0.582 nan 8.370 nan 0.000 0.516 75 G N -0.038 108.763 108.800 0.002 0.000 2.176 75 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 75 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 75 G C 0.349 175.267 174.900 0.030 0.000 0.979 75 G CA 0.335 45.447 45.100 0.020 0.000 0.641 75 G HN 0.449 nan 8.290 nan 0.000 0.530 76 T N 0.872 115.435 114.554 0.015 0.000 2.870 76 T HA 0.479 4.830 4.350 0.000 0.000 0.300 76 T C 0.330 175.071 174.700 0.069 0.000 0.989 76 T CA 0.087 62.204 62.100 0.028 0.000 1.139 76 T CB 2.352 71.212 68.868 -0.014 0.000 0.920 76 T HN 0.575 nan 8.240 nan 0.000 0.537 77 V N 3.000 122.981 119.914 0.113 0.000 2.409 77 V HA 0.668 4.788 4.120 0.000 0.000 0.291 77 V C 0.747 176.962 176.094 0.201 0.000 1.020 77 V CA -0.887 61.520 62.300 0.178 0.000 0.848 77 V CB 1.541 33.502 31.823 0.229 0.000 0.990 77 V HN 1.040 nan 8.190 nan 0.000 0.430 78 G N 3.673 112.571 108.800 0.164 0.000 2.434 78 G HA2 0.833 4.793 3.960 0.000 0.000 0.330 78 G HA3 0.833 4.793 3.960 0.000 0.000 0.330 78 G C -1.122 173.915 174.900 0.228 0.000 1.155 78 G CA -0.449 44.704 45.100 0.088 0.000 0.917 78 G HN 0.782 nan 8.290 nan 0.000 0.493 79 F N -1.357 118.690 119.950 0.161 0.000 2.693 79 F HA 0.876 5.403 4.527 0.000 0.000 0.309 79 F C -0.397 175.487 175.800 0.141 0.000 1.129 79 F CA -1.515 56.573 58.000 0.146 0.000 0.948 79 F CB 1.394 40.486 39.000 0.152 0.000 1.315 79 F HN 0.888 nan 8.300 nan 0.000 0.447 80 A N 0.599 123.591 122.820 0.287 0.000 2.609 80 A HA 0.798 5.118 4.320 0.000 0.000 0.291 80 A C -1.397 176.159 177.584 -0.047 0.000 1.096 80 A CA -0.532 51.546 52.037 0.068 0.000 0.684 80 A CB 1.626 20.448 19.000 -0.298 0.000 1.282 80 A HN 1.148 nan 8.150 nan 0.000 0.412 81 T N -0.834 113.623 114.554 -0.161 0.000 2.908 81 T HA 0.813 5.163 4.350 0.000 0.000 0.290 81 T C -0.036 174.435 174.700 -0.381 0.000 1.034 81 T CA 0.329 62.240 62.100 -0.315 0.000 1.010 81 T CB 1.602 70.312 68.868 -0.264 0.000 1.068 81 T HN 2.094 nan 8.240 nan 0.000 0.481 82 G N 1.608 110.166 108.800 -0.403 0.000 2.600 82 G HA2 0.568 4.528 3.960 0.000 0.000 0.293 82 G HA3 0.568 4.528 3.960 0.000 0.000 0.293 82 G C -1.675 173.273 174.900 0.080 0.000 1.408 82 G CA -0.815 44.216 45.100 -0.115 0.000 0.782 82 G HN 0.584 nan 8.290 nan 0.000 0.482 83 F N 0.300 120.547 119.950 0.495 0.000 2.459 83 F HA 0.528 5.055 4.527 0.000 0.000 0.346 83 F C 1.500 177.749 175.800 0.748 0.000 1.128 83 F CA 1.656 59.998 58.000 0.571 0.000 1.268 83 F CB 1.793 41.075 39.000 0.470 0.000 1.161 83 F HN 0.902 nan 8.300 nan 0.000 0.583 84 G N 0.040 109.274 108.800 0.722 0.000 3.819 84 G HA2 0.363 4.323 3.960 0.000 0.000 0.210 84 G HA3 0.363 4.323 3.960 0.000 0.000 0.210 84 G C 0.494 175.439 174.900 0.074 0.000 1.018 84 G CA 0.363 45.635 45.100 0.287 0.000 0.882 84 G HN 1.454 nan 8.290 nan 0.000 0.377 85 G N 1.086 109.993 108.800 0.177 0.000 2.562 85 G HA2 -0.041 3.920 3.960 0.000 0.000 0.250 85 G HA3 -0.041 3.920 3.960 0.000 0.000 0.250 85 G C -0.835 174.089 174.900 0.039 0.000 1.269 85 G CA 0.713 45.913 45.100 0.166 0.000 0.919 85 G HN 0.638 nan 8.290 nan 0.000 0.574 86 P HA -0.045 nan 4.420 nan 0.000 0.215 86 P C -0.885 176.393 177.300 -0.036 0.000 1.163 86 P CA 3.233 66.349 63.100 0.027 0.000 0.894 86 P CB -0.637 31.088 31.700 0.042 0.000 0.791 87 P HA -0.064 nan 4.420 nan 0.000 0.222 87 P C 1.322 178.612 177.300 -0.017 0.000 1.153 87 P CA 1.558 64.621 63.100 -0.063 0.000 0.798 87 P CB -0.442 31.195 31.700 -0.104 0.000 0.796 88 A N 0.159 122.879 122.820 -0.166 0.000 1.883 88 A HA -0.201 4.120 4.320 0.000 0.000 0.217 88 A C 2.541 179.992 177.584 -0.222 0.000 1.186 88 A CA 1.930 53.750 52.037 -0.361 0.000 0.624 88 A CB -1.775 16.566 19.000 -1.098 0.000 0.822 88 A HN 0.232 nan 8.150 nan 0.000 0.444 89 C N -2.990 116.212 119.300 -0.163 0.000 2.413 89 C HA -0.152 4.309 4.460 0.000 0.000 0.277 89 C C 2.317 177.477 174.990 0.285 0.000 1.265 89 C CA 0.648 59.730 59.018 0.108 0.000 1.752 89 C CB -1.667 26.179 27.740 0.177 0.000 1.998 89 C HN 0.834 nan 8.230 nan 0.000 0.489 90 W N 1.145 122.451 121.300 0.010 0.000 2.317 90 W HA -0.176 4.484 4.660 0.000 0.000 0.318 90 W C 2.219 178.853 176.519 0.192 0.000 1.227 90 W CA 1.539 58.912 57.345 0.046 0.000 1.269 90 W CB -0.440 28.920 29.460 -0.167 0.000 1.155 90 W HN 0.216 nan 8.180 nan 0.000 0.484 91 L N -0.602 120.852 121.223 0.384 0.000 2.093 91 L HA -0.244 4.096 4.340 0.000 0.000 0.208 91 L C 2.294 179.267 176.870 0.172 0.000 1.085 91 L CA 1.047 56.037 54.840 0.250 0.000 0.755 91 L CB -1.259 41.006 42.059 0.343 0.000 0.904 91 L HN -0.138 nan 8.230 nan 0.000 0.435 92 V N -0.378 119.664 119.914 0.213 0.000 2.250 92 V HA -0.380 3.740 4.120 0.000 0.000 0.250 92 V C 2.452 178.495 176.094 -0.085 0.000 1.060 92 V CA 2.045 64.411 62.300 0.110 0.000 1.030 92 V CB -0.742 31.013 31.823 -0.113 0.000 0.643 92 V HN 0.503 nan 8.190 nan 0.000 0.445 93 H N -1.407 117.682 119.070 0.032 0.000 2.399 93 H HA 0.050 4.606 4.556 0.000 0.000 0.300 93 H C 2.464 177.623 175.328 -0.282 0.000 1.048 93 H CA 1.039 56.986 56.048 -0.167 0.000 1.370 93 H CB -0.017 29.510 29.762 -0.392 0.000 1.428 93 H HN 0.403 nan 8.280 nan 0.000 0.534 94 Q N 0.118 119.755 119.800 -0.271 0.000 2.079 94 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 94 Q C 2.005 177.833 176.000 -0.288 0.000 0.974 94 Q CA 1.289 56.809 55.803 -0.473 0.000 0.840 94 Q CB -0.038 28.031 28.738 -1.116 0.000 0.898 94 Q HN 0.664 nan 8.270 nan 0.000 0.430 95 H N -1.873 116.975 119.070 -0.370 0.000 2.355 95 H HA 0.040 4.596 4.556 0.000 0.000 0.312 95 H C 1.275 176.459 175.328 -0.239 0.000 1.051 95 H CA 0.395 56.207 56.048 -0.392 0.000 1.389 95 H CB 0.466 29.803 29.762 -0.708 0.000 1.455 95 H HN 0.079 nan 8.280 nan 0.000 0.575 96 F N 0.924 120.974 119.950 0.166 0.000 2.530 96 F HA 0.071 4.599 4.527 0.000 0.000 0.292 96 F C 2.354 178.221 175.800 0.113 0.000 1.109 96 F CA 0.548 58.660 58.000 0.186 0.000 1.450 96 F CB -0.298 38.772 39.000 0.117 0.000 1.114 96 F HN 0.262 nan 8.300 nan 0.000 0.560 97 E N 1.589 121.881 120.200 0.154 0.000 2.114 97 E HA -0.307 4.043 4.350 0.000 0.000 0.199 97 E C 2.421 179.013 176.600 -0.012 0.000 1.008 97 E CA 1.929 58.365 56.400 0.059 0.000 0.810 97 E CB -0.118 29.595 29.700 0.021 0.000 0.739 97 E HN 0.469 nan 8.360 nan 0.000 0.456 98 R N -0.344 120.062 120.500 -0.156 0.000 2.139 98 R HA -0.183 4.157 4.340 0.000 0.000 0.243 98 R C 1.765 177.876 176.300 -0.314 0.000 1.145 98 R CA 1.900 57.812 56.100 -0.313 0.000 0.976 98 R CB -0.683 29.321 30.300 -0.493 0.000 0.866 98 R HN 0.202 nan 8.270 nan 0.000 0.449 99 F N 0.975 120.966 119.950 0.068 0.000 2.416 99 F HA 0.164 4.692 4.527 0.000 0.000 0.296 99 F C 2.073 177.899 175.800 0.043 0.000 1.099 99 F CA 0.484 58.518 58.000 0.057 0.000 1.427 99 F CB -0.118 38.923 39.000 0.067 0.000 1.079 99 F HN -0.106 nan 8.300 nan 0.000 0.536 100 L N -0.453 120.883 121.223 0.187 0.000 2.127 100 L HA 0.024 4.364 4.340 0.000 0.000 0.203 100 L C 0.718 177.636 176.870 0.080 0.000 1.080 100 L CA 0.133 55.049 54.840 0.128 0.000 0.768 100 L CB -0.273 41.857 42.059 0.119 0.000 0.924 100 L HN -0.111 nan 8.230 nan 0.000 0.444 101 I N 1.659 122.261 120.570 0.054 0.000 2.587 101 I HA 0.051 4.221 4.170 0.000 0.000 0.284 101 I C 1.383 177.520 176.117 0.032 0.000 1.134 101 I CA 1.087 62.408 61.300 0.035 0.000 1.410 101 I CB -0.423 37.584 38.000 0.012 0.000 1.392 101 I HN 0.462 nan 8.210 nan 0.000 0.545 102 G N 4.854 113.675 108.800 0.036 0.000 2.195 102 G HA2 -0.161 3.799 3.960 0.000 0.000 0.246 102 G HA3 -0.161 3.799 3.960 0.000 0.000 0.246 102 G C 0.443 175.367 174.900 0.041 0.000 0.984 102 G CA 0.043 45.163 45.100 0.033 0.000 0.633 102 G HN 0.983 nan 8.290 nan 0.000 0.525 103 A N 0.224 123.073 122.820 0.049 0.000 2.316 103 A HA 0.559 4.879 4.320 0.000 0.000 0.284 103 A C 0.234 177.842 177.584 0.041 0.000 1.115 103 A CA 0.022 52.087 52.037 0.046 0.000 0.812 103 A CB 0.462 19.496 19.000 0.056 0.000 1.064 103 A HN 0.263 nan 8.150 nan 0.000 0.489 104 D N 2.552 122.967 120.400 0.024 0.000 2.434 104 D HA 0.106 4.746 4.640 0.000 0.000 0.252 104 D C -1.408 174.866 176.300 -0.043 0.000 1.185 104 D CA -0.892 53.111 54.000 0.005 0.000 0.886 104 D CB 1.118 41.897 40.800 -0.034 0.000 1.148 104 D HN 0.241 nan 8.370 nan 0.000 0.483 105 P HA 0.008 nan 4.420 nan 0.000 0.241 105 P C 0.847 177.986 177.300 -0.269 0.000 1.191 105 P CA 0.381 63.426 63.100 -0.091 0.000 0.771 105 P CB 0.323 32.034 31.700 0.019 0.000 0.929 106 R N -0.235 120.035 120.500 -0.384 0.000 2.280 106 R HA 0.055 4.395 4.340 0.000 0.000 0.207 106 R C 0.465 176.587 176.300 -0.298 0.000 1.043 106 R CA 0.357 56.182 56.100 -0.458 0.000 1.006 106 R CB -0.587 29.367 30.300 -0.576 0.000 0.885 106 R HN 0.145 nan 8.270 nan 0.000 0.467 107 N N 1.259 119.839 118.700 -0.199 0.000 3.111 107 N HA -0.030 4.710 4.740 0.000 0.000 0.302 107 N C 0.769 176.218 175.510 -0.102 0.000 1.317 107 N CA 0.348 53.327 53.050 -0.120 0.000 1.151 107 N CB 0.589 39.037 38.487 -0.064 0.000 1.456 107 N HN 0.246 nan 8.380 nan 0.000 0.547 108 T N -2.572 111.888 114.554 -0.158 0.000 2.867 108 T HA -0.075 4.275 4.350 0.000 0.000 0.268 108 T C 1.601 176.314 174.700 0.022 0.000 1.057 108 T CA 0.828 62.860 62.100 -0.112 0.000 1.136 108 T CB 0.144 68.873 68.868 -0.231 0.000 0.874 108 T HN 0.070 nan 8.240 nan 0.000 0.466 109 N N 1.482 120.192 118.700 0.016 0.000 2.058 109 N HA 0.017 4.757 4.740 0.000 0.000 0.191 109 N C 1.785 177.346 175.510 0.085 0.000 1.037 109 N CA 1.080 54.167 53.050 0.062 0.000 0.848 109 N CB -0.798 37.709 38.487 0.032 0.000 1.021 109 N HN 0.310 nan 8.380 nan 0.000 0.422 110 L N 1.121 122.368 121.223 0.039 0.000 2.012 110 L HA -0.070 4.270 4.340 0.000 0.000 0.210 110 L C 2.004 178.883 176.870 0.015 0.000 1.073 110 L CA 1.413 56.270 54.840 0.029 0.000 0.748 110 L CB -0.542 41.526 42.059 0.016 0.000 0.891 110 L HN 0.141 nan 8.230 nan 0.000 0.431 111 L N -1.869 119.366 121.223 0.020 0.000 2.141 111 L HA -0.190 4.150 4.340 0.000 0.000 0.209 111 L C 2.369 179.222 176.870 -0.030 0.000 1.094 111 L CA 1.156 55.994 54.840 -0.003 0.000 0.763 111 L CB -0.588 41.482 42.059 0.018 0.000 0.908 111 L HN 0.323 nan 8.230 nan 0.000 0.437 112 F N 0.949 120.858 119.950 -0.069 0.000 2.113 112 F HA -0.171 4.356 4.527 0.000 0.000 0.297 112 F C 2.558 178.327 175.800 -0.051 0.000 1.103 112 F CA 1.459 59.422 58.000 -0.062 0.000 1.248 112 F CB -0.012 38.970 39.000 -0.030 0.000 0.999 112 F HN -0.018 nan 8.300 nan 0.000 0.475 113 E N 0.745 120.939 120.200 -0.009 0.000 2.077 113 E HA -0.160 4.190 4.350 0.000 0.000 0.193 113 E C 1.132 177.630 176.600 -0.171 0.000 0.989 113 E CA 0.721 57.093 56.400 -0.046 0.000 0.800 113 E CB -0.584 29.157 29.700 0.067 0.000 0.746 113 E HN 0.594 nan 8.360 nan 0.000 0.452 117 R N 0.815 121.272 120.500 -0.072 0.000 2.115 117 R HA 0.059 4.400 4.340 0.000 0.000 0.230 117 R C 2.075 178.366 176.300 -0.016 0.000 1.111 117 R CA 1.219 57.306 56.100 -0.021 0.000 0.976 117 R CB -0.240 30.086 30.300 0.043 0.000 0.870 117 R HN 0.378 nan 8.270 nan 0.000 0.445 118 A N 0.969 123.771 122.820 -0.029 0.000 2.066 118 A HA -0.049 4.271 4.320 0.000 0.000 0.218 118 A C 1.291 179.074 177.584 0.333 0.000 1.157 118 A CA 0.951 53.101 52.037 0.188 0.000 0.670 118 A CB -0.140 19.010 19.000 0.251 0.000 0.804 118 A HN 0.382 nan 8.150 nan 0.000 0.453 122 Y N 0.569 120.518 120.300 -0.586 0.000 2.626 122 Y HA 0.905 5.455 4.550 0.000 0.000 0.248 122 Y C 0.910 176.622 175.900 -0.315 0.000 1.147 122 Y CA -0.339 57.497 58.100 -0.439 0.000 1.219 122 Y CB 0.224 38.323 38.460 -0.600 0.000 1.279 122 Y HN 0.187 nan 8.280 nan 0.000 0.541 123 G N 0.615 109.006 108.800 -0.681 0.000 3.069 123 G HA2 0.345 4.306 3.960 0.000 0.000 0.205 123 G HA3 0.345 4.306 3.960 0.000 0.000 0.205 123 G C 0.421 175.070 174.900 -0.419 0.000 1.771 123 G CA -0.071 44.669 45.100 -0.600 0.000 0.739 123 G HN 0.093 nan 8.290 nan 0.000 0.784 124 R N -1.081 119.119 120.500 -0.499 0.000 2.351 124 R HA -0.172 4.168 4.340 0.000 0.000 0.152 124 R C 0.155 176.404 176.300 -0.085 0.000 0.888 124 R CA 2.175 58.100 56.100 -0.291 0.000 1.886 124 R CB -1.296 28.926 30.300 -0.130 0.000 0.907 124 R HN 0.424 nan 8.270 nan 0.000 0.665 125 K N 0.143 120.387 120.400 -0.261 0.000 2.444 125 K HA 0.570 4.890 4.320 0.000 0.000 0.252 125 K C 0.399 176.487 176.600 -0.852 0.000 0.993 125 K CA -0.098 55.849 56.287 -0.566 0.000 0.847 125 K CB 2.359 34.705 32.500 -0.257 0.000 1.340 125 K HN 0.326 nan 8.250 nan 0.000 0.446 126 G N 0.722 108.508 108.800 -1.690 0.000 2.542 126 G HA2 -0.294 3.667 3.960 0.000 0.000 0.235 126 G HA3 -0.294 3.667 3.960 0.000 0.000 0.235 126 G C 0.453 174.954 174.900 -0.665 0.000 1.286 126 G CA 0.133 44.681 45.100 -0.919 0.000 0.904 126 G HN 0.531 nan 8.290 nan 0.000 0.577 127 L N 2.124 123.109 121.223 -0.397 0.000 2.021 127 L HA 0.021 4.362 4.340 0.000 0.000 0.215 127 L C 0.448 177.202 176.870 -0.193 0.000 1.074 127 L CA 3.760 58.423 54.840 -0.295 0.000 0.760 127 L CB -1.405 40.575 42.059 -0.131 0.000 0.889 127 L HN 0.473 nan 8.230 nan 0.000 0.433 128 P HA -0.101 nan 4.420 nan 0.000 0.223 128 P C 1.822 179.084 177.300 -0.063 0.000 1.151 128 P CA 1.019 64.130 63.100 0.018 0.000 0.787 128 P CB -0.084 31.588 31.700 -0.047 0.000 0.788 129 I N -0.418 120.043 120.570 -0.180 0.000 2.500 129 I HA -0.075 4.095 4.170 0.000 0.000 0.252 129 I C 2.201 178.300 176.117 -0.031 0.000 1.142 129 I CA 0.958 62.205 61.300 -0.088 0.000 1.451 129 I CB -1.932 36.048 38.000 -0.034 0.000 1.093 129 I HN -0.086 nan 8.210 nan 0.000 0.430 130 A N 1.052 123.781 122.820 -0.152 0.000 1.933 130 A HA -0.127 4.193 4.320 0.000 0.000 0.218 130 A C 2.544 180.231 177.584 0.171 0.000 1.175 130 A CA 1.724 53.734 52.037 -0.045 0.000 0.628 130 A CB -0.873 17.903 19.000 -0.374 0.000 0.814 130 A HN 0.239 nan 8.150 nan 0.000 0.444 131 V N 0.519 120.504 119.914 0.119 0.000 2.233 131 V HA -0.312 3.808 4.120 0.000 0.000 0.247 131 V C 2.420 178.540 176.094 0.044 0.000 1.050 131 V CA 2.153 64.572 62.300 0.198 0.000 1.010 131 V CB -0.877 31.063 31.823 0.194 0.000 0.637 131 V HN 0.597 nan 8.190 nan 0.000 0.444 132 I N 0.483 120.941 120.570 -0.186 0.000 2.194 132 I HA -0.279 3.891 4.170 0.000 0.000 0.246 132 I C 2.602 178.720 176.117 0.002 0.000 1.093 132 I CA 1.812 62.958 61.300 -0.256 0.000 1.355 132 I CB -0.617 37.211 38.000 -0.286 0.000 1.046 132 I HN 0.298 nan 8.210 nan 0.000 0.413 133 S N 0.619 116.371 115.700 0.087 0.000 2.353 133 S HA -0.158 4.312 4.470 0.000 0.000 0.222 133 S C 2.101 176.721 174.600 0.034 0.000 1.035 133 S CA 1.541 59.803 58.200 0.104 0.000 1.025 133 S CB -0.546 62.742 63.200 0.145 0.000 0.902 133 S HN 0.251 nan 8.310 nan 0.000 0.440 134 V N 2.003 121.938 119.914 0.035 0.000 2.427 134 V HA -0.140 3.981 4.120 0.000 0.000 0.248 134 V C 2.087 178.152 176.094 -0.048 0.000 1.051 134 V CA 1.402 63.644 62.300 -0.096 0.000 1.048 134 V CB -0.761 30.938 31.823 -0.206 0.000 0.666 134 V HN 0.412 nan 8.190 nan 0.000 0.456 135 I N 0.618 121.208 120.570 0.034 0.000 2.163 135 I HA -0.297 3.873 4.170 0.000 0.000 0.243 135 I C 2.345 178.499 176.117 0.062 0.000 1.085 135 I CA 2.305 63.633 61.300 0.046 0.000 1.347 135 I CB -0.421 37.591 38.000 0.019 0.000 1.044 135 I HN 0.406 nan 8.210 nan 0.000 0.408 136 D N 0.861 121.311 120.400 0.084 0.000 2.117 136 D HA -0.167 4.473 4.640 0.000 0.000 0.197 136 D C 2.226 178.695 176.300 0.282 0.000 0.987 136 D CA 1.270 55.372 54.000 0.170 0.000 0.829 136 D CB -0.036 40.895 40.800 0.218 0.000 0.961 136 D HN 0.222 nan 8.370 nan 0.000 0.460 137 L N 0.196 121.517 121.223 0.164 0.000 2.042 137 L HA -0.131 4.209 4.340 0.000 0.000 0.210 137 L C 2.642 179.676 176.870 0.272 0.000 1.076 137 L CA 1.246 56.191 54.840 0.176 0.000 0.749 137 L CB -0.592 41.230 42.059 -0.394 0.000 0.893 137 L HN 0.099 nan 8.230 nan 0.000 0.432 138 A N -0.134 122.753 122.820 0.111 0.000 1.972 138 A HA -0.161 4.159 4.320 0.000 0.000 0.219 138 A C 2.284 179.945 177.584 0.129 0.000 1.169 138 A CA 1.403 53.516 52.037 0.126 0.000 0.635 138 A CB -0.656 18.410 19.000 0.110 0.000 0.810 138 A HN 0.367 nan 8.150 nan 0.000 0.446 139 L N -2.789 118.497 121.223 0.105 0.000 2.046 139 L HA -0.201 4.139 4.340 0.000 0.000 0.208 139 L C 2.547 179.393 176.870 -0.040 0.000 1.077 139 L CA 1.312 56.153 54.840 0.001 0.000 0.747 139 L CB -0.380 41.626 42.059 -0.089 0.000 0.896 139 L HN 0.625 nan 8.230 nan 0.000 0.432 140 W N 0.234 121.570 121.300 0.060 0.000 2.409 140 W HA -0.183 4.477 4.660 0.000 0.000 0.299 140 W C 2.367 178.802 176.519 -0.140 0.000 1.203 140 W CA 1.191 58.524 57.345 -0.019 0.000 1.298 140 W CB -0.232 29.252 29.460 0.040 0.000 1.127 140 W HN 0.193 nan 8.180 nan 0.000 0.528 141 D N 0.220 120.734 120.400 0.189 0.000 2.104 141 D HA -0.232 4.409 4.640 0.000 0.000 0.194 141 D C 2.062 178.343 176.300 -0.031 0.000 0.994 141 D CA 1.536 55.544 54.000 0.012 0.000 0.830 141 D CB -0.344 40.503 40.800 0.079 0.000 0.959 141 D HN -0.012 nan 8.370 nan 0.000 0.452 142 L N 0.184 121.419 121.223 0.020 0.000 2.012 142 L HA -0.124 4.216 4.340 0.000 0.000 0.210 142 L C 2.164 179.065 176.870 0.052 0.000 1.073 142 L CA 1.603 56.465 54.840 0.035 0.000 0.748 142 L CB -0.633 41.463 42.059 0.063 0.000 0.891 142 L HN 0.196 nan 8.230 nan 0.000 0.431 143 L N -0.692 120.555 121.223 0.040 0.000 2.046 143 L HA -0.142 4.198 4.340 0.000 0.000 0.208 143 L C 2.506 179.433 176.870 0.094 0.000 1.077 143 L CA 1.349 56.237 54.840 0.081 0.000 0.747 143 L CB -1.273 40.704 42.059 -0.136 0.000 0.896 143 L HN 0.493 nan 8.230 nan 0.000 0.432 144 G N -0.441 108.371 108.800 0.020 0.000 2.408 144 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 144 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 144 G C 1.696 176.588 174.900 -0.014 0.000 1.150 144 G CA 0.472 45.561 45.100 -0.018 0.000 0.776 144 G HN 0.262 nan 8.290 nan 0.000 0.542 145 K N -0.138 120.250 120.400 -0.019 0.000 2.057 145 K HA 0.001 4.321 4.320 0.000 0.000 0.207 145 K C 2.586 179.173 176.600 -0.023 0.000 1.049 145 K CA 0.998 57.275 56.287 -0.017 0.000 0.931 145 K CB -0.229 32.263 32.500 -0.013 0.000 0.714 145 K HN 0.187 nan 8.250 nan 0.000 0.440 146 V N 1.328 121.222 119.914 -0.033 0.000 2.407 146 V HA -0.221 3.899 4.120 0.000 0.000 0.248 146 V C 2.042 178.086 176.094 -0.083 0.000 1.055 146 V CA 1.632 63.853 62.300 -0.132 0.000 1.049 146 V CB -0.426 31.180 31.823 -0.362 0.000 0.662 146 V HN 0.267 nan 8.190 nan 0.000 0.455 147 R N -0.181 120.329 120.500 0.017 0.000 2.275 147 R HA 0.065 4.405 4.340 0.000 0.000 0.199 147 R C 0.882 177.186 176.300 0.007 0.000 0.989 147 R CA 0.269 56.394 56.100 0.042 0.000 1.016 147 R CB -0.397 29.961 30.300 0.096 0.000 0.918 147 R HN 0.645 nan 8.270 nan 0.000 0.473 148 N N 1.612 120.308 118.700 -0.007 0.000 2.696 148 N HA -0.189 4.551 4.740 0.000 0.000 0.256 148 N C -1.375 174.127 175.510 -0.013 0.000 1.031 148 N CA 0.624 53.669 53.050 -0.009 0.000 0.730 148 N CB -0.412 38.070 38.487 -0.008 0.000 0.894 148 N HN 0.398 nan 8.380 nan 0.000 0.544 149 E N -0.279 119.908 120.200 -0.022 0.000 2.356 149 E HA 0.436 4.786 4.350 0.000 0.000 0.275 149 E C -2.719 173.842 176.600 -0.065 0.000 0.904 149 E CA -1.827 54.545 56.400 -0.047 0.000 0.757 149 E CB 2.140 31.809 29.700 -0.052 0.000 1.232 149 E HN 0.110 nan 8.360 nan 0.000 0.442 150 P HA 0.006 nan 4.420 nan 0.000 0.272 150 P C 0.713 177.939 177.300 -0.124 0.000 1.223 150 P CA -0.220 62.859 63.100 -0.034 0.000 0.784 150 P CB 0.743 32.506 31.700 0.105 0.000 0.923 151 V N 1.842 121.619 119.914 -0.228 0.000 2.287 151 V HA -0.290 3.830 4.120 0.000 0.000 0.248 151 V C 2.174 178.259 176.094 -0.015 0.000 1.053 151 V CA 2.318 64.450 62.300 -0.278 0.000 1.027 151 V CB -1.748 29.550 31.823 -0.874 0.000 0.646 151 V HN 0.667 nan 8.190 nan 0.000 0.447 152 Y N 1.065 121.502 120.300 0.228 0.000 2.207 152 Y HA -0.186 4.364 4.550 0.000 0.000 0.287 152 Y C 2.339 178.268 175.900 0.050 0.000 1.156 152 Y CA 1.347 59.527 58.100 0.133 0.000 1.182 152 Y CB -0.631 37.900 38.460 0.119 0.000 0.979 152 Y HN 0.021 nan 8.280 nan 0.000 0.521 153 R N 0.985 121.166 120.500 -0.532 0.000 2.316 153 R HA 0.090 4.430 4.340 0.000 0.000 0.202 153 R C 1.602 177.826 176.300 -0.127 0.000 1.029 153 R CA 0.734 56.609 56.100 -0.375 0.000 1.018 153 R CB -0.428 29.601 30.300 -0.453 0.000 0.888 153 R HN 0.527 nan 8.270 nan 0.000 0.471 154 L N 0.373 121.565 121.223 -0.051 0.000 2.554 154 L HA 0.206 4.547 4.340 0.000 0.000 0.225 154 L C 1.628 178.550 176.870 0.086 0.000 1.104 154 L CA 0.384 55.262 54.840 0.064 0.000 0.866 154 L CB 0.089 42.269 42.059 0.202 0.000 1.047 154 L HN 0.050 nan 8.230 nan 0.000 0.468 155 I N -4.153 116.425 120.570 0.014 0.000 3.833 155 I HA 0.582 4.753 4.170 0.000 0.000 0.328 155 I C 0.872 176.988 176.117 -0.001 0.000 1.554 155 I CA 0.133 61.425 61.300 -0.015 0.000 1.116 155 I CB 0.541 38.457 38.000 -0.141 0.000 1.182 155 I HN 0.066 nan 8.210 nan 0.000 0.459 156 G N 0.320 109.126 108.800 0.010 0.000 2.227 156 G HA2 0.155 4.115 3.960 0.000 0.000 0.168 156 G HA3 0.155 4.115 3.960 0.000 0.000 0.168 156 G C 0.706 175.621 174.900 0.024 0.000 1.006 156 G CA -0.289 44.815 45.100 0.006 0.000 0.684 156 G HN 1.364 nan 8.290 nan 0.000 0.489 157 G N -0.125 108.705 108.800 0.051 0.000 2.553 157 G HA2 0.350 4.311 3.960 0.000 0.000 0.242 157 G HA3 0.350 4.311 3.960 0.000 0.000 0.242 157 G C 0.374 175.411 174.900 0.229 0.000 1.277 157 G CA 1.159 46.319 45.100 0.101 0.000 0.910 157 G HN 2.139 nan 8.290 nan 0.000 0.576 158 A N -0.607 122.334 122.820 0.202 0.000 2.304 158 A HA 0.784 5.105 4.320 0.000 0.000 0.323 158 A C 1.129 178.726 177.584 0.022 0.000 1.195 158 A CA 0.970 53.073 52.037 0.109 0.000 0.826 158 A CB 1.066 20.131 19.000 0.107 0.000 1.184 158 A HN 2.143 nan 8.150 nan 0.000 0.496 159 T N -1.007 113.529 114.554 -0.030 0.000 3.086 159 T HA 0.273 4.623 4.350 0.000 0.000 0.250 159 T C 0.309 174.978 174.700 -0.053 0.000 1.074 159 T CA 0.301 62.373 62.100 -0.047 0.000 0.988 159 T CB -0.639 68.183 68.868 -0.076 0.000 0.988 159 T HN 0.791 nan 8.240 nan 0.000 0.530 160 K N 0.645 121.011 120.400 -0.057 0.000 2.568 160 K HA 0.358 4.679 4.320 0.000 0.000 0.273 160 K C -0.009 176.558 176.600 -0.055 0.000 0.951 160 K CA -0.870 55.383 56.287 -0.056 0.000 0.854 160 K CB 1.391 33.851 32.500 -0.067 0.000 1.424 160 K HN 0.088 nan 8.250 nan 0.000 0.427 161 E N 1.121 121.298 120.200 -0.038 0.000 2.299 161 E HA -0.015 4.335 4.350 0.000 0.000 0.193 161 E C 0.152 176.738 176.600 -0.024 0.000 0.998 161 E CA 0.166 56.549 56.400 -0.029 0.000 0.851 161 E CB 0.480 30.172 29.700 -0.013 0.000 0.795 161 E HN 0.455 nan 8.360 nan 0.000 0.492 162 R N 0.682 121.172 120.500 -0.017 0.000 2.574 162 R HA 0.424 4.764 4.340 0.000 0.000 0.288 162 R C -1.713 174.604 176.300 0.029 0.000 1.004 162 R CA -0.674 55.448 56.100 0.036 0.000 0.895 162 R CB 1.536 31.855 30.300 0.031 0.000 1.191 162 R HN 0.060 nan 8.270 nan 0.000 0.444 163 L N 4.272 125.537 121.223 0.071 0.000 2.265 163 L HA 0.337 4.677 4.340 0.000 0.000 0.289 163 L C -0.628 176.333 176.870 0.153 0.000 1.033 163 L CA -0.305 54.555 54.840 0.033 0.000 0.814 163 L CB 1.339 43.398 42.059 -0.000 0.000 1.203 163 L HN 0.565 nan 8.230 nan 0.000 0.423 164 D N 3.588 124.068 120.400 0.133 0.000 2.210 164 D HA 0.372 5.012 4.640 0.000 0.000 0.249 164 D C -0.857 175.653 176.300 0.350 0.000 1.062 164 D CA 0.104 54.305 54.000 0.335 0.000 0.891 164 D CB 1.776 42.759 40.800 0.305 0.000 1.186 164 D HN 0.104 nan 8.370 nan 0.000 0.432 165 F N 1.229 121.464 119.950 0.475 0.000 2.520 165 F HA 0.254 4.781 4.527 0.000 0.000 0.322 165 F C 0.079 175.985 175.800 0.178 0.000 1.103 165 F CA -1.191 57.031 58.000 0.370 0.000 0.926 165 F CB 1.311 40.505 39.000 0.322 0.000 1.154 165 F HN 0.231 nan 8.300 nan 0.000 0.453 166 Y N 1.085 121.343 120.300 -0.070 0.000 2.453 166 Y HA 0.681 5.231 4.550 0.000 0.000 0.326 166 Y C -0.563 175.216 175.900 -0.200 0.000 1.186 166 Y CA -1.863 55.951 58.100 -0.476 0.000 1.200 166 Y CB 0.949 38.739 38.460 -1.116 0.000 1.247 166 Y HN 0.672 nan 8.280 nan 0.000 0.482 167 C N 2.508 121.566 119.300 -0.402 0.000 2.417 167 C HA 0.712 5.172 4.460 0.000 0.000 0.324 167 C C -0.467 174.338 174.990 -0.309 0.000 1.240 167 C CA -0.087 58.531 59.018 -0.666 0.000 1.632 167 C CB 0.361 27.303 27.740 -1.331 0.000 2.241 167 C HN 0.967 nan 8.230 nan 0.000 0.499 168 T N 4.541 118.963 114.554 -0.220 0.000 2.756 168 T HA 0.788 5.138 4.350 0.000 0.000 0.290 168 T C 0.253 174.877 174.700 -0.126 0.000 0.985 168 T CA 0.271 62.325 62.100 -0.076 0.000 0.955 168 T CB 1.074 69.977 68.868 0.058 0.000 0.930 168 T HN 1.434 nan 8.240 nan 0.000 0.451 169 G N 3.786 112.400 108.800 -0.311 0.000 2.324 169 G HA2 0.375 4.335 3.960 0.000 0.000 0.293 169 G HA3 0.375 4.335 3.960 0.000 0.000 0.293 169 G C -2.754 171.706 174.900 -0.733 0.000 1.297 169 G CA -0.865 43.743 45.100 -0.820 0.000 0.853 169 G HN 0.283 nan 8.290 nan 0.000 0.535 170 P HA 0.220 nan 4.420 nan 0.000 0.255 170 P C -0.214 176.905 177.300 -0.303 0.000 1.248 170 P CA 0.688 63.509 63.100 -0.466 0.000 0.807 170 P CB 0.603 32.067 31.700 -0.394 0.000 1.150 171 E N 1.012 121.004 120.200 -0.347 0.000 2.593 171 E HA 0.197 4.547 4.350 0.000 0.000 0.232 171 E C -1.988 174.481 176.600 -0.219 0.000 1.026 171 E CA -1.752 54.519 56.400 -0.215 0.000 0.772 171 E CB 1.681 31.276 29.700 -0.175 0.000 1.310 171 E HN 0.221 nan 8.360 nan 0.000 0.413 172 P HA -0.114 nan 4.420 nan 0.000 0.226 172 P C 1.277 178.488 177.300 -0.148 0.000 1.153 172 P CA 0.964 63.986 63.100 -0.129 0.000 0.777 172 P CB 0.085 31.724 31.700 -0.101 0.000 0.794 173 T N -2.267 112.193 114.554 -0.157 0.000 2.867 173 T HA -0.000 4.350 4.350 0.000 0.000 0.268 173 T C 2.066 176.663 174.700 -0.172 0.000 1.057 173 T CA 1.102 63.083 62.100 -0.198 0.000 1.136 173 T CB -1.019 67.768 68.868 -0.135 0.000 0.874 173 T HN 0.012 nan 8.240 nan 0.000 0.466 174 A N 2.061 124.805 122.820 -0.125 0.000 1.902 174 A HA 0.295 4.615 4.320 0.000 0.000 0.217 174 A C 2.844 180.404 177.584 -0.040 0.000 1.181 174 A CA 1.926 53.913 52.037 -0.084 0.000 0.623 174 A CB -1.443 17.506 19.000 -0.085 0.000 0.818 174 A HN 0.741 nan 8.150 nan 0.000 0.443 175 A N -0.414 122.372 122.820 -0.057 0.000 1.902 175 A HA -0.178 4.142 4.320 0.000 0.000 0.217 175 A C 2.144 179.824 177.584 0.160 0.000 1.181 175 A CA 2.007 54.081 52.037 0.062 0.000 0.623 175 A CB -0.466 18.527 19.000 -0.013 0.000 0.818 175 A HN 0.548 nan 8.150 nan 0.000 0.443 176 K N -0.217 120.070 120.400 -0.188 0.000 2.009 176 K HA -0.020 4.300 4.320 0.000 0.000 0.210 176 K C 1.276 177.782 176.600 -0.157 0.000 1.049 176 K CA 0.890 56.903 56.287 -0.457 0.000 0.929 176 K CB -0.379 31.524 32.500 -0.996 0.000 0.714 176 K HN 0.497 nan 8.250 nan 0.000 0.440 180 F N 1.771 121.793 119.950 0.119 0.000 2.553 180 F HA 0.255 4.782 4.527 0.000 0.000 0.356 180 F C 1.959 177.894 175.800 0.225 0.000 1.142 180 F CA -0.223 57.858 58.000 0.134 0.000 1.322 180 F CB 0.574 39.602 39.000 0.045 0.000 1.126 180 F HN 0.359 nan 8.300 nan 0.000 0.599 181 W N 1.277 122.763 121.300 0.312 0.000 2.770 181 W HA 0.439 5.099 4.660 0.000 0.000 0.256 181 W C -0.070 176.352 176.519 -0.161 0.000 1.291 181 W CA 0.543 57.962 57.345 0.123 0.000 1.396 181 W CB -0.440 29.019 29.460 -0.001 0.000 1.114 181 W HN 0.494 nan 8.180 nan 0.000 0.637 182 G N 0.153 108.552 108.800 -0.668 0.000 2.692 182 G HA2 0.471 4.431 3.960 0.000 0.000 0.291 182 G HA3 0.471 4.431 3.960 0.000 0.000 0.291 182 G C -1.444 173.076 174.900 -0.632 0.000 1.423 182 G CA -0.367 44.061 45.100 -1.121 0.000 0.843 182 G HN 0.171 nan 8.290 nan 0.000 0.486 183 G N -0.151 108.293 108.800 -0.594 0.000 2.544 183 G HA2 0.564 4.524 3.960 0.000 0.000 0.313 183 G HA3 0.564 4.524 3.960 0.000 0.000 0.313 183 G C -0.827 173.844 174.900 -0.382 0.000 1.316 183 G CA -0.598 44.337 45.100 -0.274 0.000 0.944 183 G HN 0.564 nan 8.290 nan 0.000 0.489 184 K N 1.659 121.901 120.400 -0.263 0.000 2.265 184 K HA 0.572 4.892 4.320 0.000 0.000 0.267 184 K C -0.132 176.357 176.600 -0.185 0.000 0.994 184 K CA -0.632 55.510 56.287 -0.241 0.000 0.860 184 K CB 1.511 33.981 32.500 -0.050 0.000 1.099 184 K HN 0.439 nan 8.250 nan 0.000 0.448 185 V N 1.903 121.700 119.914 -0.195 0.000 2.581 185 V HA 0.685 4.805 4.120 0.000 0.000 0.303 185 V C -2.596 173.536 176.094 0.063 0.000 1.041 185 V CA -2.588 59.637 62.300 -0.125 0.000 0.907 185 V CB 1.239 32.905 31.823 -0.261 0.000 0.994 185 V HN 0.712 nan 8.190 nan 0.000 0.442 186 P HA 0.315 nan 4.420 nan 0.000 0.280 186 P C -0.606 176.732 177.300 0.064 0.000 1.244 186 P CA -0.437 62.752 63.100 0.148 0.000 0.784 186 P CB 1.536 33.353 31.700 0.194 0.000 0.913 187 L N 6.774 128.032 121.223 0.058 0.000 2.410 187 L HA 0.174 4.514 4.340 0.000 0.000 0.273 187 L C -1.407 175.314 176.870 -0.248 0.000 1.144 187 L CA -1.551 53.263 54.840 -0.043 0.000 0.863 187 L CB 0.275 42.429 42.059 0.159 0.000 1.140 187 L HN 0.284 nan 8.230 nan 0.000 0.463 188 P HA -0.059 nan 4.420 nan 0.000 0.217 188 P C -0.374 176.464 177.300 -0.769 0.000 1.154 188 P CA 1.131 63.748 63.100 -0.806 0.000 0.841 188 P CB 0.134 31.110 31.700 -1.207 0.000 0.788 189 F N -0.001 119.909 119.950 -0.066 0.000 2.522 189 F HA 0.355 4.882 4.527 0.000 0.000 0.324 189 F C 1.160 176.926 175.800 -0.058 0.000 1.077 189 F CA -1.119 56.862 58.000 -0.032 0.000 0.944 189 F CB 0.687 39.688 39.000 0.001 0.000 1.175 189 F HN 0.033 nan 8.300 nan 0.000 0.468 190 C N 1.115 120.450 119.300 0.058 0.000 2.325 190 C HA 0.558 5.018 4.460 0.000 0.000 0.370 190 C C -1.562 173.165 174.990 -0.440 0.000 1.217 190 C CA -1.863 57.043 59.018 -0.186 0.000 2.254 190 C CB 1.660 29.298 27.740 -0.170 0.000 2.282 190 C HN 0.670 nan 8.230 nan 0.000 0.564 191 P HA -0.079 nan 4.420 nan 0.000 0.218 191 P C 0.892 177.967 177.300 -0.374 0.000 1.148 191 P CA 1.635 64.221 63.100 -0.857 0.000 0.822 191 P CB -0.063 31.257 31.700 -0.633 0.000 0.784 192 D N -0.907 119.321 120.400 -0.287 0.000 2.371 192 D HA -0.082 4.558 4.640 0.000 0.000 0.221 192 D C 0.809 177.033 176.300 -0.128 0.000 0.986 192 D CA 0.760 54.643 54.000 -0.196 0.000 0.899 192 D CB -0.261 40.404 40.800 -0.226 0.000 0.902 192 D HN 0.239 nan 8.370 nan 0.000 0.530 193 D N 0.430 120.765 120.400 -0.109 0.000 2.355 193 D HA 0.080 4.720 4.640 0.000 0.000 0.218 193 D C 1.579 177.837 176.300 -0.070 0.000 1.004 193 D CA 0.470 54.427 54.000 -0.071 0.000 0.880 193 D CB 0.577 41.351 40.800 -0.043 0.000 0.911 193 D HN 0.198 nan 8.370 nan 0.000 0.528 194 G N 0.840 109.594 108.800 -0.077 0.000 2.569 194 G HA2 -0.335 3.626 3.960 0.000 0.000 0.259 194 G HA3 -0.335 3.626 3.960 0.000 0.000 0.259 194 G C 0.741 175.612 174.900 -0.048 0.000 1.263 194 G CA 0.083 45.127 45.100 -0.094 0.000 0.928 194 G HN 0.272 nan 8.290 nan 0.000 0.572 195 H N 0.508 119.611 119.070 0.055 0.000 2.389 195 H HA 0.007 4.563 4.556 0.000 0.000 0.299 195 H C 2.595 177.930 175.328 0.013 0.000 1.081 195 H CA 1.535 57.609 56.048 0.042 0.000 1.345 195 H CB -0.047 29.726 29.762 0.019 0.000 1.393 195 H HN 0.527 nan 8.280 nan 0.000 0.520 196 E N 0.574 120.827 120.200 0.088 0.000 2.058 196 E HA -0.102 4.248 4.350 0.000 0.000 0.194 196 E C 2.420 178.964 176.600 -0.094 0.000 0.997 196 E CA 1.036 57.429 56.400 -0.011 0.000 0.801 196 E CB -0.285 29.385 29.700 -0.050 0.000 0.746 196 E HN 0.527 nan 8.360 nan 0.000 0.450 197 G N 1.009 109.730 108.800 -0.131 0.000 2.448 197 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 197 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 197 G C 1.690 176.632 174.900 0.070 0.000 1.135 197 G CA 0.405 45.371 45.100 -0.224 0.000 0.784 197 G HN 0.246 nan 8.290 nan 0.000 0.543 198 L N -0.144 121.174 121.223 0.158 0.000 2.056 198 L HA 0.072 4.412 4.340 0.000 0.000 0.207 198 L C 3.062 180.007 176.870 0.125 0.000 1.078 198 L CA 1.052 55.996 54.840 0.174 0.000 0.749 198 L CB -0.137 41.962 42.059 0.066 0.000 0.901 198 L HN 0.092 nan 8.230 nan 0.000 0.433 199 R N -0.367 120.186 120.500 0.088 0.000 2.096 199 R HA -0.178 4.162 4.340 0.000 0.000 0.235 199 R C 2.273 178.629 176.300 0.094 0.000 1.127 199 R CA 1.562 57.708 56.100 0.076 0.000 0.968 199 R CB -0.152 30.176 30.300 0.048 0.000 0.861 199 R HN 0.345 nan 8.270 nan 0.000 0.440 200 K N 0.089 120.528 120.400 0.066 0.000 2.062 200 K HA -0.052 4.268 4.320 0.000 0.000 0.205 200 K C 1.841 178.633 176.600 0.320 0.000 1.051 200 K CA 1.049 57.412 56.287 0.126 0.000 0.941 200 K CB -0.038 32.392 32.500 -0.116 0.000 0.719 200 K HN 0.059 nan 8.250 nan 0.000 0.440 201 N N 0.579 119.493 118.700 0.357 0.000 2.061 201 N HA -0.169 4.571 4.740 0.000 0.000 0.193 201 N C 1.760 177.488 175.510 0.363 0.000 1.030 201 N CA 1.152 54.429 53.050 0.379 0.000 0.856 201 N CB -0.453 38.254 38.487 0.367 0.000 1.023 201 N HN -0.056 nan 8.380 nan 0.000 0.424 202 V N 1.145 121.218 119.914 0.265 0.000 2.295 202 V HA -0.206 3.915 4.120 0.000 0.000 0.246 202 V C 2.404 178.622 176.094 0.206 0.000 1.049 202 V CA 1.795 64.227 62.300 0.219 0.000 1.024 202 V CB -0.512 31.398 31.823 0.144 0.000 0.648 202 V HN 0.276 nan 8.190 nan 0.000 0.447 203 E N 0.110 120.426 120.200 0.193 0.000 2.077 203 E HA -0.241 4.109 4.350 0.000 0.000 0.193 203 E C 1.916 178.609 176.600 0.154 0.000 0.989 203 E CA 1.562 58.049 56.400 0.145 0.000 0.800 203 E CB -0.575 29.201 29.700 0.127 0.000 0.746 203 E HN 0.504 nan 8.360 nan 0.000 0.452 204 F N 0.737 120.735 119.950 0.081 0.000 2.063 204 F HA -0.257 4.270 4.527 0.000 0.000 0.298 204 F C 1.892 177.711 175.800 0.033 0.000 1.109 204 F CA 2.015 60.043 58.000 0.048 0.000 1.212 204 F CB -0.314 38.769 39.000 0.138 0.000 0.973 204 F HN 0.076 nan 8.300 nan 0.000 0.480 205 L N -0.321 121.037 121.223 0.225 0.000 2.072 205 L HA -0.145 4.196 4.340 0.000 0.000 0.205 205 L C 2.734 179.612 176.870 0.014 0.000 1.079 205 L CA 1.138 56.047 54.840 0.114 0.000 0.752 205 L CB -0.772 41.415 42.059 0.212 0.000 0.906 205 L HN 0.105 nan 8.230 nan 0.000 0.436 206 R N 0.942 121.464 120.500 0.036 0.000 2.105 206 R HA -0.187 4.153 4.340 0.000 0.000 0.239 206 R C 2.190 178.457 176.300 -0.055 0.000 1.135 206 R CA 1.510 57.614 56.100 0.006 0.000 0.967 206 R CB -0.072 30.246 30.300 0.030 0.000 0.861 206 R HN 0.343 nan 8.270 nan 0.000 0.442 207 K N -0.860 119.461 120.400 -0.132 0.000 2.057 207 K HA -0.167 4.153 4.320 0.000 0.000 0.207 207 K C 2.027 178.476 176.600 -0.252 0.000 1.049 207 K CA 1.677 57.832 56.287 -0.219 0.000 0.931 207 K CB -0.248 32.058 32.500 -0.322 0.000 0.714 207 K HN 0.475 nan 8.250 nan 0.000 0.440 208 H N -0.503 118.430 119.070 -0.228 0.000 2.389 208 H HA -0.073 4.483 4.556 0.000 0.000 0.299 208 H C 2.212 177.462 175.328 -0.129 0.000 1.081 208 H CA 1.139 57.053 56.048 -0.223 0.000 1.345 208 H CB 0.154 29.724 29.762 -0.319 0.000 1.393 208 H HN -0.042 nan 8.280 nan 0.000 0.520 209 R N 1.303 121.811 120.500 0.013 0.000 2.096 209 R HA -0.101 4.239 4.340 0.000 0.000 0.235 209 R C 1.745 178.042 176.300 -0.005 0.000 1.127 209 R CA 1.370 57.472 56.100 0.004 0.000 0.968 209 R CB -0.180 30.117 30.300 -0.004 0.000 0.861 209 R HN 0.331 nan 8.270 nan 0.000 0.440 210 E N -0.214 119.971 120.200 -0.025 0.000 2.150 210 E HA -0.085 4.266 4.350 0.000 0.000 0.193 210 E C 1.710 178.288 176.600 -0.036 0.000 0.985 210 E CA 1.283 57.664 56.400 -0.030 0.000 0.814 210 E CB -0.115 29.560 29.700 -0.041 0.000 0.752 210 E HN 0.457 nan 8.360 nan 0.000 0.466 211 A N 0.983 123.777 122.820 -0.044 0.000 1.935 211 A HA -0.061 4.260 4.320 0.000 0.000 0.214 211 A C 2.313 179.860 177.584 -0.061 0.000 1.178 211 A CA 1.208 53.213 52.037 -0.054 0.000 0.640 211 A CB -0.166 18.798 19.000 -0.059 0.000 0.825 211 A HN 0.183 nan 8.150 nan 0.000 0.447 212 V N -3.702 116.187 119.914 -0.041 0.000 3.650 212 V HA 0.538 4.658 4.120 0.000 0.000 0.271 212 V C 1.066 177.148 176.094 -0.020 0.000 1.281 212 V CA 0.353 62.608 62.300 -0.075 0.000 1.120 212 V CB -1.223 30.587 31.823 -0.022 0.000 0.856 212 V HN 1.618 nan 8.190 nan 0.000 0.443 213 G N 1.333 110.133 108.800 -0.001 0.000 2.782 213 G HA2 -0.154 3.806 3.960 0.000 0.000 0.228 213 G HA3 -0.154 3.806 3.960 0.000 0.000 0.228 213 G C -1.410 173.513 174.900 0.037 0.000 1.372 213 G CA -0.082 45.024 45.100 0.010 0.000 0.862 213 G HN 0.352 nan 8.290 nan 0.000 0.547 214 P HA 0.132 nan 4.420 nan 0.000 0.225 214 P C 0.759 178.080 177.300 0.034 0.000 1.156 214 P CA 1.540 64.656 63.100 0.025 0.000 0.787 214 P CB 0.199 31.908 31.700 0.016 0.000 0.802 215 D N -1.706 118.731 120.400 0.061 0.000 2.388 215 D HA 0.048 4.688 4.640 0.000 0.000 0.208 215 D C 0.203 176.562 176.300 0.098 0.000 1.035 215 D CA -0.041 53.996 54.000 0.063 0.000 0.875 215 D CB -0.089 40.748 40.800 0.061 0.000 0.984 215 D HN 0.124 nan 8.370 nan 0.000 0.508 216 F N 3.080 123.010 119.950 -0.033 0.000 2.445 216 F HA 0.274 4.801 4.527 0.000 0.000 0.359 216 F C -2.192 173.563 175.800 -0.074 0.000 1.101 216 F CA -2.476 55.502 58.000 -0.037 0.000 1.177 216 F CB 0.826 39.798 39.000 -0.047 0.000 1.110 216 F HN -0.307 nan 8.300 nan 0.000 0.522 217 P HA 0.136 nan 4.420 nan 0.000 0.262 217 P C -0.449 176.411 177.300 -0.733 0.000 1.199 217 P CA 0.636 63.400 63.100 -0.561 0.000 0.763 217 P CB 0.397 31.846 31.700 -0.419 0.000 0.790 221 D N 2.365 122.842 120.400 0.129 0.000 2.225 221 D HA 0.434 5.074 4.640 0.000 0.000 0.248 221 D C 0.412 176.884 176.300 0.287 0.000 1.096 221 D CA -0.072 54.083 54.000 0.258 0.000 0.863 221 D CB 1.943 42.903 40.800 0.266 0.000 1.156 221 D HN 0.650 nan 8.370 nan 0.000 0.450 222 C N 3.228 122.735 119.300 0.345 0.000 3.392 222 C HA 0.184 4.644 4.460 0.000 0.000 0.301 222 C C 0.192 175.371 174.990 0.315 0.000 1.354 222 C CA -0.503 58.710 59.018 0.325 0.000 1.732 222 C CB -1.729 26.231 27.740 0.366 0.000 2.269 222 C HN 0.805 nan 8.230 nan 0.000 0.673 226 L N 2.379 123.580 121.223 -0.037 0.000 2.544 226 L HA 0.711 5.052 4.340 0.000 0.000 0.256 226 L C 0.108 176.939 176.870 -0.065 0.000 1.097 226 L CA -1.040 53.776 54.840 -0.040 0.000 0.812 226 L CB 0.454 42.588 42.059 0.125 0.000 1.440 226 L HN 0.468 nan 8.230 nan 0.000 0.496 227 N N -2.395 116.283 118.700 -0.037 0.000 2.545 227 N HA 0.384 5.124 4.740 0.000 0.000 0.289 227 N C 0.274 175.751 175.510 -0.054 0.000 1.279 227 N CA -0.971 52.039 53.050 -0.065 0.000 0.824 227 N CB 1.139 39.587 38.487 -0.065 0.000 1.395 227 N HN 0.173 nan 8.380 nan 0.000 0.526 228 V N 0.086 119.935 119.914 -0.110 0.000 2.231 228 V HA -0.279 3.841 4.120 0.000 0.000 0.248 228 V C 2.069 178.123 176.094 -0.067 0.000 1.054 228 V CA 2.463 64.684 62.300 -0.131 0.000 1.015 228 V CB -1.002 30.735 31.823 -0.144 0.000 0.638 228 V HN 0.795 nan 8.190 nan 0.000 0.444 229 S N -1.735 113.946 115.700 -0.032 0.000 2.383 229 S HA -0.203 4.267 4.470 0.000 0.000 0.227 229 S C 1.812 176.422 174.600 0.017 0.000 1.026 229 S CA 1.769 59.962 58.200 -0.011 0.000 0.981 229 S CB -0.438 62.760 63.200 -0.002 0.000 0.818 229 S HN 0.673 nan 8.310 nan 0.000 0.472 230 Y N 2.638 122.899 120.300 -0.065 0.000 2.163 230 Y HA -0.187 4.364 4.550 0.000 0.000 0.288 230 Y C 2.599 178.470 175.900 -0.049 0.000 1.136 230 Y CA 1.830 59.897 58.100 -0.056 0.000 1.147 230 Y CB -0.924 37.499 38.460 -0.062 0.000 0.987 230 Y HN 0.175 nan 8.280 nan 0.000 0.509 231 T N 1.354 115.948 114.554 0.067 0.000 2.635 231 T HA -0.279 4.071 4.350 0.000 0.000 0.267 231 T C 1.958 176.594 174.700 -0.107 0.000 1.040 231 T CA 2.310 64.391 62.100 -0.032 0.000 1.156 231 T CB -0.631 68.232 68.868 -0.010 0.000 0.863 231 T HN 0.367 nan 8.240 nan 0.000 0.430 232 I N 0.656 121.209 120.570 -0.028 0.000 2.208 232 I HA -0.186 3.984 4.170 0.000 0.000 0.245 232 I C 2.807 178.975 176.117 0.085 0.000 1.097 232 I CA 1.483 62.840 61.300 0.094 0.000 1.363 232 I CB -0.360 37.639 38.000 -0.000 0.000 1.051 232 I HN 0.346 nan 8.210 nan 0.000 0.413 233 E N 0.668 120.824 120.200 -0.074 0.000 2.107 233 E HA -0.226 4.124 4.350 0.000 0.000 0.191 233 E C 2.171 178.661 176.600 -0.184 0.000 0.982 233 E CA 0.831 57.168 56.400 -0.106 0.000 0.809 233 E CB 0.101 29.719 29.700 -0.137 0.000 0.756 233 E HN 0.294 nan 8.360 nan 0.000 0.459 234 L N 0.384 121.401 121.223 -0.343 0.000 2.027 234 L HA -0.133 4.207 4.340 0.000 0.000 0.206 234 L C 2.210 178.889 176.870 -0.318 0.000 1.074 234 L CA 1.303 55.940 54.840 -0.338 0.000 0.745 234 L CB -0.490 41.321 42.059 -0.412 0.000 0.898 234 L HN -0.039 nan 8.230 nan 0.000 0.433 235 V N 0.206 119.792 119.914 -0.546 0.000 2.324 235 V HA -0.366 3.754 4.120 0.000 0.000 0.250 235 V C 2.692 178.579 176.094 -0.345 0.000 1.060 235 V CA 2.282 64.164 62.300 -0.698 0.000 1.042 235 V CB -0.811 30.406 31.823 -1.010 0.000 0.650 235 V HN 0.555 nan 8.190 nan 0.000 0.450 236 K N 0.230 120.528 120.400 -0.171 0.000 2.063 236 K HA -0.194 4.127 4.320 0.000 0.000 0.208 236 K C 2.100 178.711 176.600 0.018 0.000 1.048 236 K CA 1.680 57.987 56.287 0.033 0.000 0.928 236 K CB -0.349 32.224 32.500 0.121 0.000 0.713 236 K HN 0.453 nan 8.250 nan 0.000 0.442 237 A N -0.071 122.746 122.820 -0.004 0.000 2.067 237 A HA -0.086 4.234 4.320 0.000 0.000 0.219 237 A C 1.678 179.301 177.584 0.066 0.000 1.158 237 A CA 1.197 53.250 52.037 0.027 0.000 0.661 237 A CB -0.277 18.732 19.000 0.016 0.000 0.801 237 A HN 0.509 nan 8.150 nan 0.000 0.452 238 C N -0.392 118.962 119.300 0.090 0.000 2.668 238 C HA 0.410 4.870 4.460 0.000 0.000 0.301 238 C C 1.962 177.039 174.990 0.146 0.000 1.351 238 C CA -0.528 58.591 59.018 0.168 0.000 1.757 238 C CB -1.708 26.246 27.740 0.357 0.000 2.179 238 C HN 0.599 nan 8.230 nan 0.000 0.586 239 L N 1.715 122.993 121.223 0.091 0.000 2.093 239 L HA -0.129 4.212 4.340 0.000 0.000 0.208 239 L C 2.158 179.072 176.870 0.073 0.000 1.085 239 L CA 1.842 56.731 54.840 0.081 0.000 0.755 239 L CB -0.401 41.700 42.059 0.069 0.000 0.904 239 L HN 0.428 nan 8.230 nan 0.000 0.435 240 D N -0.264 120.174 120.400 0.063 0.000 2.348 240 D HA -0.152 4.488 4.640 0.000 0.000 0.216 240 D C 2.004 178.330 176.300 0.043 0.000 0.970 240 D CA 0.699 54.728 54.000 0.048 0.000 0.889 240 D CB -0.357 40.468 40.800 0.041 0.000 0.912 240 D HN 0.293 nan 8.370 nan 0.000 0.524 241 L N -0.170 121.087 121.223 0.056 0.000 2.478 241 L HA 0.020 4.360 4.340 0.000 0.000 0.223 241 L C 0.297 177.173 176.870 0.009 0.000 1.140 241 L CA 0.121 54.984 54.840 0.038 0.000 0.842 241 L CB -0.698 41.395 42.059 0.057 0.000 0.953 241 L HN 0.064 nan 8.230 nan 0.000 0.452 242 N N 1.661 120.374 118.700 0.022 0.000 2.688 242 N HA -0.173 4.568 4.740 0.000 0.000 0.258 242 N C -0.266 175.207 175.510 -0.063 0.000 1.016 242 N CA 0.317 53.366 53.050 -0.001 0.000 0.747 242 N CB -0.532 37.952 38.487 -0.005 0.000 0.895 242 N HN 0.150 nan 8.380 nan 0.000 0.543 243 I N 1.430 121.956 120.570 -0.073 0.000 2.471 243 I HA -0.026 4.144 4.170 0.000 0.000 0.286 243 I C 1.861 177.829 176.117 -0.249 0.000 1.079 243 I CA 0.209 61.352 61.300 -0.262 0.000 1.398 243 I CB 1.018 38.740 38.000 -0.463 0.000 1.403 243 I HN 0.251 nan 8.210 nan 0.000 0.530 244 N N 6.800 125.298 118.700 -0.337 0.000 2.080 244 N HA -0.119 4.621 4.740 0.000 0.000 0.189 244 N C -0.157 175.310 175.510 -0.073 0.000 1.036 244 N CA 1.364 54.280 53.050 -0.222 0.000 0.846 244 N CB 0.206 38.490 38.487 -0.338 0.000 1.015 244 N HN 0.670 nan 8.380 nan 0.000 0.423 245 W N -2.016 119.108 121.300 -0.294 0.000 3.075 245 W HA 0.595 5.255 4.660 0.000 0.000 0.334 245 W C -2.026 174.242 176.519 -0.419 0.000 1.243 245 W CA -1.548 55.641 57.345 -0.260 0.000 1.170 245 W CB -0.111 29.281 29.460 -0.114 0.000 1.452 245 W HN -0.179 nan 8.180 nan 0.000 0.572 246 W N 2.385 123.790 121.300 0.175 0.000 2.471 246 W HA 0.525 5.186 4.660 0.000 0.000 0.318 246 W C -0.399 176.364 176.519 0.406 0.000 1.034 246 W CA -0.670 56.785 57.345 0.185 0.000 1.224 246 W CB 1.973 31.433 29.460 0.000 0.000 1.335 246 W HN 0.473 nan 8.180 nan 0.000 0.452 247 E N 2.127 122.693 120.200 0.610 0.000 2.183 247 E HA 0.175 4.526 4.350 0.000 0.000 0.271 247 E C -0.017 176.859 176.600 0.461 0.000 0.919 247 E CA -0.433 56.280 56.400 0.521 0.000 0.781 247 E CB 0.976 31.004 29.700 0.546 0.000 1.140 247 E HN 0.531 nan 8.360 nan 0.000 0.402 248 E N 2.552 122.994 120.200 0.404 0.000 2.149 248 E HA -0.293 4.057 4.350 0.000 0.000 0.191 248 E C 0.265 177.090 176.600 0.374 0.000 1.384 248 E CA 0.125 56.749 56.400 0.374 0.000 0.698 248 E CB -1.288 28.591 29.700 0.299 0.000 1.086 248 E HN 0.624 nan 8.360 nan 0.000 0.338 249 C N -0.312 119.281 119.300 0.488 0.000 2.450 249 C HA 0.003 4.463 4.460 0.000 0.000 0.279 249 C C 1.406 176.475 174.990 0.132 0.000 1.335 249 C CA 0.262 59.484 59.018 0.341 0.000 1.749 249 C CB -0.292 27.681 27.740 0.389 0.000 1.963 249 C HN 0.351 nan 8.230 nan 0.000 0.501 250 L N 0.235 121.499 121.223 0.067 0.000 2.334 250 L HA 0.320 4.660 4.340 0.000 0.000 0.270 250 L C 0.559 177.419 176.870 -0.017 0.000 1.018 250 L CA -0.111 54.669 54.840 -0.101 0.000 0.811 250 L CB 0.950 42.782 42.059 -0.378 0.000 1.271 250 L HN -0.011 nan 8.230 nan 0.000 0.443 251 S N 1.338 116.997 115.700 -0.069 0.000 2.561 251 S HA 0.026 4.496 4.470 0.000 0.000 0.294 251 S C -1.612 172.983 174.600 -0.009 0.000 1.294 251 S CA -0.755 57.407 58.200 -0.063 0.000 1.055 251 S CB 0.593 63.746 63.200 -0.080 0.000 0.819 251 S HN 0.389 nan 8.310 nan 0.000 0.503 252 P HA -0.019 nan 4.420 nan 0.000 0.225 252 P C 0.588 177.908 177.300 0.032 0.000 1.148 252 P CA 0.666 63.794 63.100 0.047 0.000 0.779 252 P CB 0.065 31.805 31.700 0.067 0.000 0.780 253 D N -0.713 119.693 120.400 0.010 0.000 2.264 253 D HA -0.114 4.526 4.640 0.000 0.000 0.208 253 D C 0.447 176.742 176.300 -0.009 0.000 0.966 253 D CA 1.310 55.311 54.000 0.002 0.000 0.864 253 D CB -0.217 40.577 40.800 -0.011 0.000 0.933 253 D HN 0.202 nan 8.370 nan 0.000 0.499 254 D N -0.738 119.648 120.400 -0.024 0.000 2.795 254 D HA 0.122 4.762 4.640 0.000 0.000 0.335 254 D C 0.646 176.918 176.300 -0.046 0.000 1.262 254 D CA -0.088 53.882 54.000 -0.051 0.000 0.885 254 D CB 0.263 41.005 40.800 -0.097 0.000 1.047 254 D HN -0.282 nan 8.370 nan 0.000 0.500 255 T N -0.521 114.062 114.554 0.048 0.000 2.867 255 T HA -0.119 4.231 4.350 0.000 0.000 0.268 255 T C 1.148 175.938 174.700 0.149 0.000 1.057 255 T CA 0.769 62.978 62.100 0.182 0.000 1.136 255 T CB 0.029 68.992 68.868 0.159 0.000 0.874 255 T HN 0.290 nan 8.240 nan 0.000 0.466 256 D N 1.379 121.806 120.400 0.045 0.000 2.228 256 D HA -0.073 4.567 4.640 0.000 0.000 0.203 256 D C 2.233 178.516 176.300 -0.029 0.000 0.988 256 D CA 1.027 55.036 54.000 0.016 0.000 0.864 256 D CB -0.669 40.128 40.800 -0.006 0.000 0.928 256 D HN 0.512 nan 8.370 nan 0.000 0.469 257 G N -0.451 108.279 108.800 -0.116 0.000 2.559 257 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 257 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 257 G C 1.203 175.938 174.900 -0.276 0.000 1.126 257 G CA -0.092 44.878 45.100 -0.217 0.000 0.778 257 G HN 0.169 nan 8.290 nan 0.000 0.543 258 F N 1.642 121.534 119.950 -0.097 0.000 2.293 258 F HA 0.123 4.650 4.527 0.000 0.000 0.300 258 F C 2.868 178.591 175.800 -0.129 0.000 1.086 258 F CA 0.422 58.338 58.000 -0.141 0.000 1.375 258 F CB -0.293 38.653 39.000 -0.091 0.000 1.045 258 F HN 0.224 nan 8.300 nan 0.000 0.516 259 A N 0.198 123.062 122.820 0.074 0.000 1.917 259 A HA -0.188 4.132 4.320 0.000 0.000 0.219 259 A C 2.174 179.744 177.584 -0.023 0.000 1.182 259 A CA 1.820 53.870 52.037 0.021 0.000 0.633 259 A CB -1.051 17.954 19.000 0.009 0.000 0.819 259 A HN 0.415 nan 8.150 nan 0.000 0.448 260 L N -1.046 120.140 121.223 -0.063 0.000 2.270 260 L HA 0.041 4.381 4.340 0.000 0.000 0.210 260 L C 2.292 179.091 176.870 -0.119 0.000 1.104 260 L CA 0.458 55.246 54.840 -0.086 0.000 0.804 260 L CB -0.303 41.698 42.059 -0.098 0.000 0.937 260 L HN 0.328 nan 8.230 nan 0.000 0.450 261 I N -0.387 120.082 120.570 -0.168 0.000 2.286 261 I HA -0.201 3.969 4.170 0.000 0.000 0.245 261 I C 2.418 178.435 176.117 -0.165 0.000 1.104 261 I CA 1.029 62.184 61.300 -0.242 0.000 1.397 261 I CB -0.265 37.444 38.000 -0.485 0.000 1.072 261 I HN 0.161 nan 8.210 nan 0.000 0.417 262 K N 0.740 121.082 120.400 -0.096 0.000 2.211 262 K HA -0.164 4.156 4.320 0.000 0.000 0.203 262 K C 2.105 178.718 176.600 0.022 0.000 1.050 262 K CA 0.862 57.167 56.287 0.030 0.000 0.945 262 K CB -0.341 32.201 32.500 0.070 0.000 0.732 262 K HN 0.307 nan 8.250 nan 0.000 0.451 263 R N 0.723 121.210 120.500 -0.023 0.000 2.105 263 R HA -0.126 4.214 4.340 0.000 0.000 0.239 263 R C 1.991 178.249 176.300 -0.069 0.000 1.135 263 R CA 1.547 57.627 56.100 -0.034 0.000 0.967 263 R CB -0.058 30.216 30.300 -0.044 0.000 0.861 263 R HN 0.140 nan 8.270 nan 0.000 0.442 264 A N -0.489 122.250 122.820 -0.135 0.000 1.943 264 A HA 0.011 4.331 4.320 0.000 0.000 0.213 264 A C 0.429 177.771 177.584 -0.404 0.000 1.181 264 A CA 0.626 52.482 52.037 -0.302 0.000 0.653 264 A CB 0.128 18.876 19.000 -0.420 0.000 0.833 264 A HN 0.382 nan 8.150 nan 0.000 0.451 265 H N -0.717 118.398 119.070 0.076 0.000 2.386 265 H HA 0.222 4.778 4.556 0.000 0.000 0.232 265 H C -2.134 173.325 175.328 0.220 0.000 1.416 265 H CA -1.586 54.563 56.048 0.168 0.000 1.285 265 H CB 0.510 30.444 29.762 0.286 0.000 1.625 265 H HN 0.376 nan 8.280 nan 0.000 0.521 266 P HA -0.076 nan 4.420 nan 0.000 0.229 266 P C 1.337 178.751 177.300 0.190 0.000 1.160 266 P CA 0.908 64.119 63.100 0.185 0.000 0.777 266 P CB 0.069 31.834 31.700 0.108 0.000 0.814 267 T N -3.561 111.108 114.554 0.191 0.000 3.144 267 T HA 0.211 4.561 4.350 0.000 0.000 0.249 267 T C 0.557 175.356 174.700 0.165 0.000 1.089 267 T CA -0.222 61.971 62.100 0.155 0.000 0.989 267 T CB -0.548 68.394 68.868 0.124 0.000 0.992 267 T HN -0.206 nan 8.240 nan 0.000 0.540 268 V N 1.097 121.147 119.914 0.227 0.000 2.581 268 V HA 0.482 4.602 4.120 0.000 0.000 0.303 268 V C -0.132 176.027 176.094 0.108 0.000 1.041 268 V CA -1.209 61.179 62.300 0.147 0.000 0.907 268 V CB 1.933 33.824 31.823 0.113 0.000 0.994 268 V HN 0.207 nan 8.190 nan 0.000 0.442 269 K N 3.041 123.440 120.400 -0.002 0.000 2.205 269 K HA 0.634 4.955 4.320 0.000 0.000 0.279 269 K C -1.321 175.166 176.600 -0.189 0.000 1.027 269 K CA 0.164 56.476 56.287 0.042 0.000 0.932 269 K CB 0.751 33.345 32.500 0.157 0.000 1.032 269 K HN 0.448 nan 8.250 nan 0.000 0.466 270 F N 0.389 120.448 119.950 0.182 0.000 2.578 270 F HA 0.417 4.944 4.527 0.000 0.000 0.311 270 F C 0.214 175.943 175.800 -0.119 0.000 1.094 270 F CA -0.706 57.382 58.000 0.146 0.000 0.923 270 F CB 2.365 41.453 39.000 0.147 0.000 1.230 270 F HN 0.495 nan 8.300 nan 0.000 0.450 271 T N -1.385 113.189 114.554 0.032 0.000 2.896 271 T HA 0.859 5.210 4.350 0.000 0.000 0.297 271 T C -0.789 173.865 174.700 -0.077 0.000 1.108 271 T CA -0.618 61.377 62.100 -0.175 0.000 1.004 271 T CB 2.191 70.798 68.868 -0.435 0.000 1.159 271 T HN 0.807 nan 8.240 nan 0.000 0.499 272 T N -1.552 112.954 114.554 -0.081 0.000 2.677 272 T HA 0.637 4.987 4.350 0.000 0.000 0.305 272 T C 0.327 175.064 174.700 0.061 0.000 1.569 272 T CA 0.571 62.695 62.100 0.040 0.000 0.984 272 T CB 0.812 69.725 68.868 0.074 0.000 1.629 272 T HN 2.154 nan 8.240 nan 0.000 0.494 273 G N 0.701 109.550 108.800 0.082 0.000 2.273 273 G HA2 -0.110 3.850 3.960 0.000 0.000 0.162 273 G HA3 -0.110 3.850 3.960 0.000 0.000 0.162 273 G C 0.612 175.566 174.900 0.091 0.000 1.006 273 G CA 0.810 45.964 45.100 0.091 0.000 0.704 273 G HN 0.692 nan 8.290 nan 0.000 0.487 274 E N -0.236 119.961 120.200 -0.005 0.000 2.130 274 E HA -0.152 4.199 4.350 0.000 0.000 0.196 274 E C 0.875 177.180 176.600 -0.492 0.000 0.998 274 E CA 1.313 57.553 56.400 -0.268 0.000 0.806 274 E CB -0.100 29.344 29.700 -0.426 0.000 0.738 274 E HN 0.779 nan 8.360 nan 0.000 0.459 275 H N -0.783 118.243 119.070 -0.074 0.000 2.539 275 H HA 0.298 4.855 4.556 0.000 0.000 0.293 275 H C -0.714 174.414 175.328 -0.333 0.000 1.156 275 H CA -0.268 55.726 56.048 -0.091 0.000 1.012 275 H CB 0.351 30.132 29.762 0.031 0.000 1.600 275 H HN -0.079 nan 8.280 nan 0.000 0.538 276 E N 0.574 120.484 120.200 -0.483 0.000 2.336 276 E HA 0.439 4.789 4.350 0.000 0.000 0.267 276 E C -1.553 174.658 176.600 -0.648 0.000 0.906 276 E CA -1.056 54.967 56.400 -0.628 0.000 0.781 276 E CB 1.327 30.538 29.700 -0.814 0.000 1.261 276 E HN 0.163 nan 8.360 nan 0.000 0.436 277 Y N 1.143 121.465 120.300 0.036 0.000 2.504 277 Y HA 0.465 5.016 4.550 0.000 0.000 0.344 277 Y C -0.178 175.889 175.900 0.277 0.000 1.023 277 Y CA -0.294 57.953 58.100 0.245 0.000 1.020 277 Y CB 2.049 40.615 38.460 0.177 0.000 1.282 277 Y HN 0.779 nan 8.280 nan 0.000 0.454 278 S N 0.822 116.799 115.700 0.462 0.000 3.662 278 S HA -0.225 4.245 4.470 0.000 0.000 0.787 278 S C 0.830 175.564 174.600 0.223 0.000 1.315 278 S CA 0.440 58.804 58.200 0.274 0.000 1.186 278 S CB -0.275 63.070 63.200 0.241 0.000 0.500 278 S HN 1.103 nan 8.310 nan 0.000 0.528 279 R N 0.712 121.167 120.500 -0.075 0.000 2.152 279 R HA -0.099 4.241 4.340 0.000 0.000 0.232 279 R C 1.665 177.888 176.300 -0.128 0.000 1.117 279 R CA 2.075 58.074 56.100 -0.168 0.000 0.981 279 R CB -0.780 29.288 30.300 -0.385 0.000 0.870 279 R HN 0.798 nan 8.270 nan 0.000 0.451 280 Y N 1.480 121.838 120.300 0.098 0.000 2.263 280 Y HA 0.154 4.704 4.550 0.000 0.000 0.292 280 Y C 2.873 178.826 175.900 0.087 0.000 1.130 280 Y CA 0.983 59.137 58.100 0.091 0.000 1.179 280 Y CB -0.875 37.640 38.460 0.090 0.000 0.998 280 Y HN 0.195 nan 8.280 nan 0.000 0.532 281 G N -0.082 108.865 108.800 0.244 0.000 2.491 281 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 281 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 281 G C 1.388 176.239 174.900 -0.082 0.000 1.180 281 G CA 1.124 46.260 45.100 0.060 0.000 0.774 281 G HN 0.349 nan 8.290 nan 0.000 0.562 282 F N 1.569 121.546 119.950 0.045 0.000 2.325 282 F HA 0.046 4.573 4.527 0.000 0.000 0.299 282 F C 2.810 178.610 175.800 -0.000 0.000 1.090 282 F CA 1.265 59.268 58.000 0.005 0.000 1.392 282 F CB -0.106 38.878 39.000 -0.027 0.000 1.053 282 F HN 0.139 nan 8.300 nan 0.000 0.521 283 R N 0.544 121.137 120.500 0.155 0.000 2.127 283 R HA -0.205 4.135 4.340 0.000 0.000 0.238 283 R C 1.813 178.139 176.300 0.044 0.000 1.134 283 R CA 1.617 57.772 56.100 0.092 0.000 0.975 283 R CB -0.503 29.855 30.300 0.096 0.000 0.865 283 R HN 0.047 nan 8.270 nan 0.000 0.447 284 K N 0.485 120.910 120.400 0.041 0.000 2.097 284 K HA -0.041 4.279 4.320 0.000 0.000 0.206 284 K C 1.841 178.437 176.600 -0.006 0.000 1.049 284 K CA 1.103 57.398 56.287 0.013 0.000 0.933 284 K CB -0.130 32.378 32.500 0.013 0.000 0.717 284 K HN 0.116 nan 8.250 nan 0.000 0.442 285 L N -0.383 120.837 121.223 -0.006 0.000 2.179 285 L HA -0.075 4.266 4.340 0.000 0.000 0.208 285 L C 2.017 178.874 176.870 -0.022 0.000 1.096 285 L CA 1.044 55.877 54.840 -0.011 0.000 0.779 285 L CB -0.623 41.437 42.059 0.001 0.000 0.922 285 L HN 0.091 nan 8.230 nan 0.000 0.443 286 V N -3.568 116.334 119.914 -0.019 0.000 2.719 286 V HA -0.030 4.090 4.120 0.000 0.000 0.252 286 V C 0.985 176.938 176.094 -0.236 0.000 1.065 286 V CA 0.174 62.414 62.300 -0.100 0.000 1.086 286 V CB -0.695 31.090 31.823 -0.063 0.000 0.700 286 V HN 0.280 nan 8.190 nan 0.000 0.467 287 E N 0.748 120.840 120.200 -0.180 0.000 2.360 287 E HA 0.423 4.773 4.350 0.000 0.000 0.269 287 E C 1.315 177.843 176.600 -0.121 0.000 1.022 287 E CA 0.737 57.025 56.400 -0.186 0.000 0.887 287 E CB 0.767 30.412 29.700 -0.092 0.000 0.990 287 E HN 0.559 nan 8.360 nan 0.000 0.426 288 G N 3.849 112.577 108.800 -0.120 0.000 2.363 288 G HA2 -0.435 3.526 3.960 0.000 0.000 0.238 288 G HA3 -0.435 3.526 3.960 0.000 0.000 0.238 288 G C 0.369 175.236 174.900 -0.055 0.000 1.062 288 G CA 0.203 45.267 45.100 -0.060 0.000 0.629 288 G HN 0.672 nan 8.290 nan 0.000 0.514 289 R N -0.870 119.580 120.500 -0.084 0.000 3.267 289 R HA -0.152 4.188 4.340 0.000 0.000 0.254 289 R C 0.447 176.740 176.300 -0.012 0.000 0.993 289 R CA 0.736 56.804 56.100 -0.053 0.000 0.670 289 R CB -1.801 28.478 30.300 -0.035 0.000 1.125 289 R HN 0.499 nan 8.270 nan 0.000 0.434 290 N N 0.152 118.844 118.700 -0.014 0.000 2.236 290 N HA 0.139 4.879 4.740 0.000 0.000 0.196 290 N C -0.162 175.328 175.510 -0.034 0.000 1.114 290 N CA 0.435 53.494 53.050 0.015 0.000 0.859 290 N CB 0.583 39.102 38.487 0.054 0.000 0.982 290 N HN 0.276 nan 8.380 nan 0.000 0.493 291 L N 0.557 121.731 121.223 -0.081 0.000 2.349 291 L HA 0.304 4.644 4.340 0.000 0.000 0.278 291 L C 0.324 177.149 176.870 -0.075 0.000 0.996 291 L CA -0.476 54.277 54.840 -0.145 0.000 0.825 291 L CB 2.237 44.159 42.059 -0.228 0.000 1.243 291 L HN -0.191 nan 8.230 nan 0.000 0.412 292 D N 2.850 123.219 120.400 -0.051 0.000 2.183 292 D HA 0.069 4.709 4.640 0.000 0.000 0.203 292 D C -0.005 176.229 176.300 -0.110 0.000 0.969 292 D CA 1.345 55.318 54.000 -0.044 0.000 0.842 292 D CB 0.323 41.121 40.800 -0.003 0.000 0.957 292 D HN 0.271 nan 8.370 nan 0.000 0.484 293 I N 0.964 121.421 120.570 -0.188 0.000 2.607 293 I HA 0.257 4.428 4.170 0.000 0.000 0.290 293 I C -0.691 175.330 176.117 -0.160 0.000 1.129 293 I CA -1.132 60.038 61.300 -0.218 0.000 1.042 293 I CB 2.568 40.323 38.000 -0.410 0.000 1.242 293 I HN -0.117 nan 8.210 nan 0.000 0.421 294 I N 2.788 123.313 120.570 -0.075 0.000 2.396 294 I HA 0.460 4.630 4.170 0.000 0.000 0.292 294 I C -0.708 175.418 176.117 0.016 0.000 0.999 294 I CA -0.180 61.130 61.300 0.017 0.000 1.310 294 I CB 1.134 39.209 38.000 0.125 0.000 1.404 294 I HN 0.665 nan 8.210 nan 0.000 0.496 295 Q N 6.437 126.289 119.800 0.086 0.000 3.122 295 Q HA 0.418 4.758 4.340 0.000 0.000 0.282 295 Q C -2.565 173.508 176.000 0.121 0.000 0.947 295 Q CA -1.764 54.093 55.803 0.090 0.000 0.812 295 Q CB 1.242 30.047 28.738 0.111 0.000 1.333 295 Q HN 0.545 nan 8.270 nan 0.000 0.430 296 P HA 0.068 nan 4.420 nan 0.000 0.277 296 P C -0.691 176.627 177.300 0.031 0.000 1.240 296 P CA -0.304 62.816 63.100 0.034 0.000 0.798 296 P CB 1.028 32.477 31.700 -0.419 0.000 0.979 297 D N 1.527 121.967 120.400 0.067 0.000 2.329 297 D HA 0.168 4.808 4.640 0.000 0.000 0.232 297 D C -0.006 176.372 176.300 0.129 0.000 1.088 297 D CA -0.541 53.526 54.000 0.113 0.000 0.835 297 D CB 0.843 41.638 40.800 -0.009 0.000 1.078 297 D HN -0.048 nan 8.370 nan 0.000 0.495 301 L N 0.092 121.553 121.223 0.396 0.000 2.395 301 L HA 0.535 4.875 4.340 0.000 0.000 0.218 301 L C 1.215 178.286 176.870 0.336 0.000 1.130 301 L CA 2.857 57.911 54.840 0.357 0.000 0.826 301 L CB -0.275 41.918 42.059 0.224 0.000 0.941 301 L HN 0.110 nan 8.230 nan 0.000 0.451 302 G N -2.222 106.742 108.800 0.274 0.000 2.672 302 G HA2 0.293 4.253 3.960 0.000 0.000 0.197 302 G HA3 0.293 4.253 3.960 0.000 0.000 0.197 302 G C 0.675 175.683 174.900 0.181 0.000 0.995 302 G CA -0.396 44.905 45.100 0.334 0.000 0.754 302 G HN 1.277 nan 8.290 nan 0.000 0.505 303 G N -0.954 107.880 108.800 0.057 0.000 2.526 303 G HA2 0.193 4.153 3.960 0.000 0.000 0.250 303 G HA3 0.193 4.153 3.960 0.000 0.000 0.250 303 G C 0.539 175.374 174.900 -0.109 0.000 1.289 303 G CA 0.031 45.131 45.100 -0.001 0.000 0.947 303 G HN 1.394 nan 8.290 nan 0.000 0.517 304 L N 0.143 121.318 121.223 -0.081 0.000 2.056 304 L HA 0.139 4.480 4.340 0.000 0.000 0.207 304 L C 3.054 179.813 176.870 -0.184 0.000 1.078 304 L CA 3.481 58.197 54.840 -0.206 0.000 0.749 304 L CB -1.009 40.822 42.059 -0.380 0.000 0.901 304 L HN 0.831 nan 8.230 nan 0.000 0.433 305 T N -0.691 113.873 114.554 0.016 0.000 2.684 305 T HA -0.246 4.104 4.350 0.000 0.000 0.267 305 T C 1.750 176.287 174.700 -0.272 0.000 1.036 305 T CA 1.832 63.936 62.100 0.007 0.000 1.148 305 T CB -0.193 68.726 68.868 0.084 0.000 0.863 305 T HN 0.379 nan 8.240 nan 0.000 0.436 306 E N 0.538 120.434 120.200 -0.507 0.000 2.152 306 E HA -0.013 4.337 4.350 0.000 0.000 0.192 306 E C 1.921 178.296 176.600 -0.374 0.000 0.983 306 E CA 0.370 56.414 56.400 -0.594 0.000 0.818 306 E CB -0.402 28.801 29.700 -0.828 0.000 0.758 306 E HN 0.291 nan 8.360 nan 0.000 0.467 307 L N 0.227 121.238 121.223 -0.353 0.000 2.093 307 L HA -0.039 4.302 4.340 0.000 0.000 0.208 307 L C 1.862 178.559 176.870 -0.289 0.000 1.085 307 L CA 1.502 56.087 54.840 -0.425 0.000 0.755 307 L CB -0.386 41.305 42.059 -0.613 0.000 0.904 307 L HN 0.255 nan 8.230 nan 0.000 0.435 308 L N -0.767 120.355 121.223 -0.168 0.000 2.083 308 L HA -0.215 4.125 4.340 0.000 0.000 0.209 308 L C 2.538 179.371 176.870 -0.061 0.000 1.083 308 L CA 1.315 56.140 54.840 -0.026 0.000 0.752 308 L CB -0.626 41.419 42.059 -0.024 0.000 0.899 308 L HN 0.273 nan 8.230 nan 0.000 0.433 309 K N -0.387 119.934 120.400 -0.132 0.000 2.062 309 K HA -0.085 4.235 4.320 0.000 0.000 0.205 309 K C 2.090 178.614 176.600 -0.126 0.000 1.051 309 K CA 0.985 57.194 56.287 -0.130 0.000 0.941 309 K CB -0.287 32.104 32.500 -0.182 0.000 0.719 309 K HN 0.104 nan 8.250 nan 0.000 0.440 310 V N 1.868 121.673 119.914 -0.182 0.000 2.332 310 V HA -0.262 3.858 4.120 0.000 0.000 0.248 310 V C 2.433 178.451 176.094 -0.126 0.000 1.055 310 V CA 2.119 64.299 62.300 -0.199 0.000 1.038 310 V CB -0.669 30.898 31.823 -0.427 0.000 0.651 310 V HN 0.360 nan 8.190 nan 0.000 0.450 311 A N -0.385 122.391 122.820 -0.074 0.000 1.969 311 A HA -0.004 4.317 4.320 0.000 0.000 0.218 311 A C 2.352 179.941 177.584 0.008 0.000 1.169 311 A CA 1.769 53.826 52.037 0.033 0.000 0.635 311 A CB -0.548 18.585 19.000 0.222 0.000 0.810 311 A HN 0.562 nan 8.150 nan 0.000 0.445 312 A N -0.380 122.434 122.820 -0.011 0.000 1.968 312 A HA 0.108 4.428 4.320 0.000 0.000 0.217 312 A C 2.107 179.687 177.584 -0.007 0.000 1.169 312 A CA 1.418 53.445 52.037 -0.017 0.000 0.638 312 A CB -0.499 18.485 19.000 -0.026 0.000 0.812 312 A HN 0.783 nan 8.150 nan 0.000 0.446 313 L N -0.504 120.724 121.223 0.008 0.000 2.044 313 L HA 0.071 4.411 4.340 0.000 0.000 0.205 313 L C 2.504 179.453 176.870 0.131 0.000 1.075 313 L CA 2.161 57.039 54.840 0.063 0.000 0.747 313 L CB -0.554 41.538 42.059 0.056 0.000 0.903 313 L HN 0.245 nan 8.230 nan 0.000 0.435 314 A N -0.127 122.745 122.820 0.087 0.000 1.972 314 A HA -0.031 4.289 4.320 0.000 0.000 0.219 314 A C 2.415 180.051 177.584 0.088 0.000 1.169 314 A CA 1.539 53.639 52.037 0.104 0.000 0.635 314 A CB -1.088 17.935 19.000 0.039 0.000 0.810 314 A HN 0.622 nan 8.150 nan 0.000 0.446 315 A N -0.358 122.479 122.820 0.028 0.000 2.014 315 A HA 0.304 4.625 4.320 0.000 0.000 0.218 315 A C 2.347 179.904 177.584 -0.045 0.000 1.163 315 A CA 1.479 53.509 52.037 -0.012 0.000 0.652 315 A CB -0.717 18.263 19.000 -0.034 0.000 0.808 315 A HN 0.974 nan 8.150 nan 0.000 0.449 316 A N -1.594 121.179 122.820 -0.078 0.000 2.070 316 A HA -0.013 4.307 4.320 0.000 0.000 0.220 316 A C 1.510 178.829 177.584 -0.442 0.000 1.159 316 A CA 1.202 53.085 52.037 -0.256 0.000 0.656 316 A CB -0.560 18.246 19.000 -0.322 0.000 0.800 316 A HN 0.602 nan 8.150 nan 0.000 0.453 317 Y N -0.439 119.855 120.300 -0.010 0.000 2.584 317 Y HA 0.184 4.734 4.550 0.000 0.000 0.254 317 Y C 0.038 175.930 175.900 -0.013 0.000 1.177 317 Y CA -0.718 57.377 58.100 -0.007 0.000 1.216 317 Y CB 0.253 38.713 38.460 0.000 0.000 1.172 317 Y HN 0.270 nan 8.280 nan 0.000 0.529 318 D N 0.251 120.688 120.400 0.061 0.000 2.737 318 D HA -0.158 4.482 4.640 0.000 0.000 0.233 318 D C -0.581 175.738 176.300 0.031 0.000 1.155 318 D CA 0.565 54.580 54.000 0.025 0.000 0.667 318 D CB -1.072 39.733 40.800 0.009 0.000 1.060 318 D HN 0.051 nan 8.370 nan 0.000 0.427 319 V N 1.010 120.954 119.914 0.051 0.000 2.406 319 V HA 0.230 4.351 4.120 0.000 0.000 0.272 319 V C -1.734 174.346 176.094 -0.025 0.000 1.043 319 V CA -1.234 61.077 62.300 0.017 0.000 0.915 319 V CB 1.396 33.239 31.823 0.033 0.000 0.988 319 V HN -0.074 nan 8.190 nan 0.000 0.466 320 P HA 0.151 nan 4.420 nan 0.000 0.271 320 P C -0.693 176.540 177.300 -0.113 0.000 1.216 320 P CA -0.022 63.006 63.100 -0.120 0.000 0.771 320 P CB 0.610 32.205 31.700 -0.176 0.000 0.864 321 V N 4.785 124.642 119.914 -0.095 0.000 2.328 321 V HA 0.214 4.334 4.120 0.000 0.000 0.278 321 V C 0.166 176.242 176.094 -0.029 0.000 1.021 321 V CA -0.387 61.894 62.300 -0.031 0.000 0.838 321 V CB 1.641 33.509 31.823 0.075 0.000 0.999 321 V HN 0.224 nan 8.190 nan 0.000 0.447 322 V N 8.068 127.966 119.914 -0.027 0.000 2.320 322 V HA 0.308 4.428 4.120 0.000 0.000 0.268 322 V C -2.045 174.135 176.094 0.144 0.000 1.021 322 V CA -1.508 60.812 62.300 0.033 0.000 0.813 322 V CB 1.440 33.272 31.823 0.016 0.000 1.054 322 V HN 0.695 nan 8.190 nan 0.000 0.444 323 P HA 0.023 nan 4.420 nan 0.000 0.271 323 P C 0.055 177.467 177.300 0.187 0.000 1.233 323 P CA -0.093 63.089 63.100 0.136 0.000 0.789 323 P CB 0.600 32.364 31.700 0.105 0.000 0.951 324 H N 1.100 120.215 119.070 0.074 0.000 2.972 324 H HA 0.068 4.624 4.556 0.000 0.000 0.343 324 H C -0.021 175.348 175.328 0.068 0.000 1.054 324 H CA -0.266 55.823 56.048 0.068 0.000 1.412 324 H CB 0.585 30.354 29.762 0.011 0.000 1.385 324 H HN 0.468 nan 8.280 nan 0.000 0.600 325 A N 4.217 126.700 122.820 -0.561 0.000 2.513 325 A HA 0.071 4.391 4.320 0.000 0.000 0.274 325 A C 0.483 177.780 177.584 -0.478 0.000 1.115 325 A CA 0.506 52.283 52.037 -0.434 0.000 0.792 325 A CB -0.132 18.603 19.000 -0.442 0.000 1.053 325 A HN 0.694 nan 8.150 nan 0.000 0.515 326 S N 1.667 117.240 115.700 -0.211 0.000 2.952 326 S HA 0.479 4.949 4.470 0.000 0.000 0.251 326 S C 0.955 175.462 174.600 -0.156 0.000 1.021 326 S CA 0.313 58.477 58.200 -0.060 0.000 1.067 326 S CB -0.129 63.144 63.200 0.121 0.000 1.002 326 S HN 2.132 nan 8.310 nan 0.000 0.574 327 G N 2.839 111.359 108.800 -0.467 0.000 2.569 327 G HA2 -0.243 3.718 3.960 0.000 0.000 0.259 327 G HA3 -0.243 3.718 3.960 0.000 0.000 0.259 327 G C -2.255 171.858 174.900 -1.313 0.000 1.263 327 G CA -0.141 44.516 45.100 -0.740 0.000 0.928 327 G HN 0.246 nan 8.290 nan 0.000 0.572 328 P HA -0.095 nan 4.420 nan 0.000 0.218 328 P C 1.425 178.642 177.300 -0.138 0.000 1.146 328 P CA 1.992 64.856 63.100 -0.392 0.000 0.813 328 P CB -0.173 31.460 31.700 -0.111 0.000 0.778 329 Y N 0.114 120.220 120.300 -0.325 0.000 2.165 329 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 329 Y C 2.595 178.455 175.900 -0.067 0.000 1.155 329 Y CA 1.445 59.274 58.100 -0.451 0.000 1.164 329 Y CB -1.862 36.292 38.460 -0.510 0.000 0.978 329 Y HN 0.105 nan 8.280 nan 0.000 0.513 330 S N -1.394 114.327 115.700 0.035 0.000 2.425 330 S HA -0.114 4.356 4.470 0.000 0.000 0.225 330 S C 1.631 176.427 174.600 0.326 0.000 1.024 330 S CA 0.726 59.026 58.200 0.167 0.000 0.951 330 S CB -0.897 62.377 63.200 0.122 0.000 0.796 330 S HN 0.362 nan 8.310 nan 0.000 0.498 331 Y N 1.548 121.999 120.300 0.252 0.000 2.263 331 Y HA 0.129 4.679 4.550 0.000 0.000 0.292 331 Y C 2.502 178.446 175.900 0.074 0.000 1.130 331 Y CA 0.483 58.672 58.100 0.148 0.000 1.179 331 Y CB -1.460 37.075 38.460 0.124 0.000 0.998 331 Y HN 0.371 nan 8.280 nan 0.000 0.532 332 H N -1.600 117.666 119.070 0.327 0.000 2.389 332 H HA -0.108 4.448 4.556 0.000 0.000 0.299 332 H C 1.917 177.372 175.328 0.212 0.000 1.081 332 H CA 1.629 57.842 56.048 0.275 0.000 1.345 332 H CB -0.514 29.465 29.762 0.362 0.000 1.393 332 H HN 0.260 nan 8.280 nan 0.000 0.520 333 F N 1.462 121.538 119.950 0.209 0.000 2.075 333 F HA -0.235 4.293 4.527 0.000 0.000 0.297 333 F C 2.412 178.228 175.800 0.028 0.000 1.113 333 F CA 1.606 59.647 58.000 0.068 0.000 1.218 333 F CB -0.283 38.736 39.000 0.031 0.000 0.984 333 F HN 0.032 nan 8.300 nan 0.000 0.472 334 Q N 0.365 120.097 119.800 -0.115 0.000 2.167 334 Q HA -0.126 4.215 4.340 0.000 0.000 0.202 334 Q C 2.025 177.865 176.000 -0.266 0.000 0.970 334 Q CA 1.704 57.347 55.803 -0.267 0.000 0.855 334 Q CB -0.570 28.155 28.738 -0.021 0.000 0.911 334 Q HN 0.617 nan 8.270 nan 0.000 0.438 335 I N -0.274 120.184 120.570 -0.187 0.000 2.928 335 I HA -0.133 4.037 4.170 0.000 0.000 0.266 335 I C 1.649 177.668 176.117 -0.164 0.000 1.234 335 I CA 1.038 62.217 61.300 -0.201 0.000 1.483 335 I CB -0.020 37.789 38.000 -0.320 0.000 1.097 335 I HN 0.271 nan 8.210 nan 0.000 0.455 336 S N -1.230 114.367 115.700 -0.172 0.000 2.470 336 S HA 0.155 4.625 4.470 0.000 0.000 0.222 336 S C 0.946 175.448 174.600 -0.164 0.000 1.024 336 S CA -0.282 57.858 58.200 -0.100 0.000 0.931 336 S CB -0.054 63.124 63.200 -0.038 0.000 0.791 336 S HN 0.250 nan 8.310 nan 0.000 0.513 337 Q N 1.397 121.020 119.800 -0.294 0.000 2.226 337 Q HA 0.421 4.762 4.340 0.000 0.000 0.256 337 Q C -1.996 173.881 176.000 -0.205 0.000 0.962 337 Q CA -2.539 53.099 55.803 -0.276 0.000 0.887 337 Q CB 1.217 29.690 28.738 -0.441 0.000 1.282 337 Q HN 0.115 nan 8.270 nan 0.000 0.449 338 P HA -0.140 nan 4.420 nan 0.000 0.216 338 P C 0.368 177.591 177.300 -0.127 0.000 1.150 338 P CA 1.419 64.450 63.100 -0.115 0.000 0.837 338 P CB 0.320 31.969 31.700 -0.085 0.000 0.786 339 N N -0.469 118.145 118.700 -0.144 0.000 2.380 339 N HA 0.033 4.773 4.740 0.000 0.000 0.255 339 N C -0.535 174.869 175.510 -0.176 0.000 1.158 339 N CA -0.049 52.922 53.050 -0.132 0.000 0.878 339 N CB -0.518 37.917 38.487 -0.087 0.000 1.138 339 N HN 0.037 nan 8.380 nan 0.000 0.509 340 T N -2.013 112.403 114.554 -0.229 0.000 3.317 340 T HA 0.348 4.698 4.350 0.000 0.000 0.361 340 T C -2.246 172.288 174.700 -0.276 0.000 1.499 340 T CA -1.277 60.659 62.100 -0.273 0.000 1.529 340 T CB 2.145 70.769 68.868 -0.407 0.000 0.997 340 T HN -0.153 nan 8.240 nan 0.000 0.624 341 P HA 0.152 nan 4.420 nan 0.000 0.219 341 P C 0.036 177.259 177.300 -0.127 0.000 1.154 341 P CA 0.607 63.526 63.100 -0.301 0.000 0.826 341 P CB -0.039 31.415 31.700 -0.410 0.000 0.795 342 F N -1.743 118.242 119.950 0.058 0.000 2.831 342 F HA 0.664 5.192 4.527 0.000 0.000 0.318 342 F C -0.677 175.197 175.800 0.124 0.000 1.174 342 F CA -1.278 56.797 58.000 0.126 0.000 0.918 342 F CB 0.458 39.712 39.000 0.424 0.000 1.364 342 F HN -0.113 nan 8.300 nan 0.000 0.475 343 Q N -0.557 119.422 119.800 0.299 0.000 2.893 343 Q HA 0.483 4.824 4.340 0.000 0.000 0.331 343 Q C -1.815 174.159 176.000 -0.044 0.000 0.893 343 Q CA -1.166 54.755 55.803 0.197 0.000 0.783 343 Q CB 2.487 31.254 28.738 0.048 0.000 1.440 343 Q HN 0.804 nan 8.270 nan 0.000 0.508 344 E N 0.062 120.170 120.200 -0.153 0.000 2.231 344 E HA 0.335 4.685 4.350 0.000 0.000 0.277 344 E C -1.813 174.835 176.600 0.080 0.000 0.999 344 E CA -0.628 55.449 56.400 -0.539 0.000 0.827 344 E CB 1.048 30.539 29.700 -0.349 0.000 1.101 344 E HN 0.545 nan 8.360 nan 0.000 0.393 345 Y N 3.223 123.478 120.300 -0.075 0.000 2.446 345 Y HA 0.362 4.912 4.550 0.000 0.000 0.345 345 Y C -0.883 174.926 175.900 -0.152 0.000 0.984 345 Y CA -0.890 57.203 58.100 -0.013 0.000 1.058 345 Y CB 1.421 39.914 38.460 0.056 0.000 1.220 345 Y HN 0.501 nan 8.280 nan 0.000 0.455 346 L N 4.875 125.869 121.223 -0.381 0.000 2.281 346 L HA 0.419 4.759 4.340 0.000 0.000 0.285 346 L C 0.116 177.025 176.870 0.065 0.000 1.074 346 L CA -0.675 54.092 54.840 -0.121 0.000 0.817 346 L CB 0.968 42.946 42.059 -0.134 0.000 1.168 346 L HN 0.891 nan 8.230 nan 0.000 0.434 347 A N 3.591 126.477 122.820 0.109 0.000 2.981 347 A HA 0.040 4.360 4.320 0.000 0.000 0.280 347 A C 0.793 178.607 177.584 0.383 0.000 1.797 347 A CA -0.396 51.732 52.037 0.151 0.000 1.456 347 A CB -0.830 18.142 19.000 -0.048 0.000 1.057 347 A HN 0.821 nan 8.150 nan 0.000 0.602 348 N N 0.951 119.839 118.700 0.313 0.000 2.362 348 N HA -0.021 4.719 4.740 0.000 0.000 0.204 348 N C 0.284 175.951 175.510 0.261 0.000 1.166 348 N CA 0.456 53.711 53.050 0.341 0.000 0.831 348 N CB -0.308 38.280 38.487 0.168 0.000 1.008 348 N HN 0.451 nan 8.380 nan 0.000 0.472 349 S N -0.350 115.462 115.700 0.187 0.000 2.584 349 S HA 0.343 4.813 4.470 0.000 0.000 0.273 349 S C -1.601 172.930 174.600 -0.116 0.000 1.311 349 S CA -1.000 57.213 58.200 0.022 0.000 1.034 349 S CB 1.703 64.927 63.200 0.040 0.000 0.939 349 S HN -0.146 nan 8.310 nan 0.000 0.513 350 P HA -0.144 nan 4.420 nan 0.000 0.217 350 P C 0.734 178.034 177.300 0.001 0.000 1.148 350 P CA 1.434 64.296 63.100 -0.396 0.000 0.828 350 P CB -0.073 31.500 31.700 -0.213 0.000 0.783 351 D N -2.484 117.926 120.400 0.017 0.000 2.354 351 D HA 0.079 4.719 4.640 0.000 0.000 0.209 351 D C 1.392 177.668 176.300 -0.040 0.000 1.015 351 D CA 0.791 54.805 54.000 0.023 0.000 0.867 351 D CB -1.050 39.747 40.800 -0.006 0.000 0.933 351 D HN 0.177 nan 8.370 nan 0.000 0.520 352 G N 1.081 109.868 108.800 -0.022 0.000 2.198 352 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 352 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 352 G C 0.773 175.580 174.900 -0.154 0.000 1.025 352 G CA 0.607 45.589 45.100 -0.197 0.000 0.769 352 G HN 0.467 nan 8.290 nan 0.000 0.507 353 K N -0.450 119.907 120.400 -0.070 0.000 2.374 353 K HA 0.321 4.641 4.320 0.000 0.000 0.202 353 K C 0.986 177.574 176.600 -0.020 0.000 1.040 353 K CA 0.730 56.983 56.287 -0.058 0.000 1.085 353 K CB 0.669 33.140 32.500 -0.050 0.000 0.873 353 K HN 0.582 nan 8.250 nan 0.000 0.539 354 S N -0.545 115.158 115.700 0.005 0.000 2.661 354 S HA 0.577 5.047 4.470 0.000 0.000 0.285 354 S C -0.565 174.077 174.600 0.069 0.000 1.138 354 S CA -1.011 57.208 58.200 0.032 0.000 0.855 354 S CB 1.733 64.947 63.200 0.022 0.000 1.136 354 S HN -0.074 nan 8.310 nan 0.000 0.484 355 V N -0.142 119.823 119.914 0.085 0.000 2.417 355 V HA 0.749 4.869 4.120 0.000 0.000 0.291 355 V C -0.682 175.492 176.094 0.134 0.000 1.024 355 V CA -0.716 61.674 62.300 0.149 0.000 0.861 355 V CB 0.401 32.303 31.823 0.132 0.000 0.985 355 V HN 0.873 nan 8.190 nan 0.000 0.436 356 L N 4.443 125.785 121.223 0.198 0.000 2.313 356 L HA 0.667 5.007 4.340 0.000 0.000 0.268 356 L C -2.337 174.660 176.870 0.211 0.000 1.010 356 L CA -2.281 52.651 54.840 0.153 0.000 0.814 356 L CB 2.365 44.495 42.059 0.119 0.000 1.304 356 L HN 0.386 nan 8.230 nan 0.000 0.441 357 P HA -0.071 nan 4.420 nan 0.000 0.266 357 P C 0.746 178.076 177.300 0.049 0.000 1.193 357 P CA -0.136 63.058 63.100 0.156 0.000 0.770 357 P CB 0.541 32.334 31.700 0.154 0.000 0.836 358 V N -0.482 119.350 119.914 -0.136 0.000 2.548 358 V HA -0.098 4.022 4.120 0.000 0.000 0.249 358 V C 1.027 176.915 176.094 -0.342 0.000 1.055 358 V CA 1.639 63.695 62.300 -0.407 0.000 1.065 358 V CB -1.367 29.997 31.823 -0.765 0.000 0.681 358 V HN 0.265 nan 8.190 nan 0.000 0.462 359 F N 2.121 122.135 119.950 0.106 0.000 2.645 359 F HA 0.717 5.244 4.527 0.000 0.000 0.300 359 F C 1.714 177.546 175.800 0.054 0.000 1.115 359 F CA -0.224 57.836 58.000 0.101 0.000 1.355 359 F CB -0.319 38.847 39.000 0.276 0.000 1.026 359 F HN 0.475 nan 8.300 nan 0.000 0.536 360 G N 1.698 110.601 108.800 0.172 0.000 2.531 360 G HA2 -0.344 3.616 3.960 0.000 0.000 0.274 360 G HA3 -0.344 3.616 3.960 0.000 0.000 0.274 360 G C 0.734 175.699 174.900 0.109 0.000 1.159 360 G CA 0.345 45.514 45.100 0.116 0.000 0.969 360 G HN 0.411 nan 8.290 nan 0.000 0.554 361 D N 0.632 121.066 120.400 0.056 0.000 2.342 361 D HA 0.173 4.813 4.640 0.000 0.000 0.221 361 D C 2.233 178.514 176.300 -0.030 0.000 1.101 361 D CA 0.558 54.578 54.000 0.033 0.000 0.837 361 D CB 0.449 41.261 40.800 0.019 0.000 0.938 361 D HN 0.414 nan 8.370 nan 0.000 0.508 362 L N 0.012 121.172 121.223 -0.106 0.000 2.093 362 L HA 0.130 4.470 4.340 0.000 0.000 0.208 362 L C -0.133 176.434 176.870 -0.506 0.000 1.085 362 L CA 1.355 55.967 54.840 -0.380 0.000 0.755 362 L CB -0.304 41.400 42.059 -0.593 0.000 0.904 362 L HN -0.141 nan 8.230 nan 0.000 0.435 363 F N -1.456 118.545 119.950 0.085 0.000 2.541 363 F HA 0.355 4.883 4.527 0.000 0.000 0.331 363 F C 1.262 177.113 175.800 0.084 0.000 1.057 363 F CA -0.512 57.544 58.000 0.094 0.000 0.975 363 F CB 0.839 39.931 39.000 0.153 0.000 1.246 363 F HN -0.186 nan 8.300 nan 0.000 0.484 364 I N -1.671 119.068 120.570 0.282 0.000 3.265 364 I HA 0.148 4.318 4.170 0.000 0.000 0.282 364 I C 0.283 176.493 176.117 0.155 0.000 1.207 364 I CA 0.363 61.765 61.300 0.170 0.000 1.449 364 I CB -0.143 37.929 38.000 0.120 0.000 1.121 364 I HN 0.451 nan 8.210 nan 0.000 0.442 365 D N 0.673 121.180 120.400 0.179 0.000 2.804 365 D HA 0.110 4.750 4.640 0.000 0.000 0.308 365 D C 0.008 176.373 176.300 0.109 0.000 1.371 365 D CA -0.383 53.690 54.000 0.121 0.000 0.823 365 D CB -0.410 40.453 40.800 0.104 0.000 1.126 365 D HN 0.328 nan 8.370 nan 0.000 0.467 366 E N 1.758 122.041 120.200 0.139 0.000 2.351 366 E HA 0.154 4.504 4.350 0.000 0.000 0.266 366 E C -2.107 174.551 176.600 0.097 0.000 1.031 366 E CA -1.563 54.913 56.400 0.128 0.000 0.911 366 E CB 0.745 30.559 29.700 0.190 0.000 0.986 366 E HN 0.050 nan 8.360 nan 0.000 0.446 367 P HA 0.164 nan 4.420 nan 0.000 0.276 367 P C -0.881 176.403 177.300 -0.026 0.000 1.264 367 P CA 0.207 63.325 63.100 0.030 0.000 0.769 367 P CB 0.303 32.035 31.700 0.054 0.000 0.840 368 I N 6.189 126.661 120.570 -0.163 0.000 2.378 368 I HA 0.295 4.465 4.170 0.000 0.000 0.291 368 I C -1.881 173.902 176.117 -0.557 0.000 0.992 368 I CA -2.533 58.559 61.300 -0.346 0.000 1.154 368 I CB 2.075 39.933 38.000 -0.238 0.000 1.315 368 I HN 0.189 nan 8.210 nan 0.000 0.448 369 P HA 0.060 nan 4.420 nan 0.000 0.237 369 P C 0.787 177.645 177.300 -0.737 0.000 1.788 369 P CA -0.211 62.339 63.100 -0.916 0.000 1.061 369 P CB -0.231 30.620 31.700 -1.416 0.000 1.967 370 T N -1.520 112.723 114.554 -0.517 0.000 3.035 370 T HA -0.011 4.339 4.350 0.000 0.000 0.268 370 T C 1.072 175.563 174.700 -0.348 0.000 1.109 370 T CA 0.814 62.706 62.100 -0.346 0.000 1.119 370 T CB -0.259 68.469 68.868 -0.232 0.000 0.900 370 T HN 0.224 nan 8.240 nan 0.000 0.503 371 K N 0.585 120.728 120.400 -0.428 0.000 2.537 371 K HA 0.422 4.742 4.320 0.000 0.000 0.206 371 K C 1.087 177.467 176.600 -0.365 0.000 1.041 371 K CA 0.114 56.218 56.287 -0.305 0.000 1.090 371 K CB 0.807 33.244 32.500 -0.105 0.000 0.833 371 K HN 0.402 nan 8.250 nan 0.000 0.493 372 G N 1.926 110.205 108.800 -0.870 0.000 2.159 372 G HA2 -0.312 3.648 3.960 0.000 0.000 0.256 372 G HA3 -0.312 3.648 3.960 0.000 0.000 0.256 372 G C -0.244 174.589 174.900 -0.111 0.000 0.977 372 G CA 0.910 45.417 45.100 -0.988 0.000 0.652 372 G HN 0.503 nan 8.290 nan 0.000 0.531 373 Y N -2.183 117.956 120.300 -0.268 0.000 2.625 373 Y HA 0.820 5.370 4.550 0.000 0.000 0.338 373 Y C -0.774 175.066 175.900 -0.101 0.000 1.123 373 Y CA -1.927 56.179 58.100 0.010 0.000 1.046 373 Y CB 1.177 39.646 38.460 0.014 0.000 1.299 373 Y HN 0.179 nan 8.280 nan 0.000 0.464 374 L N 1.817 123.065 121.223 0.042 0.000 2.350 374 L HA 0.764 5.104 4.340 0.000 0.000 0.260 374 L C -0.412 176.465 176.870 0.011 0.000 1.015 374 L CA -0.956 53.788 54.840 -0.160 0.000 0.821 374 L CB 2.977 44.929 42.059 -0.178 0.000 1.370 374 L HN 1.004 nan 8.230 nan 0.000 0.416 375 T N -4.566 109.954 114.554 -0.057 0.000 2.927 375 T HA 0.260 4.610 4.350 0.000 0.000 0.286 375 T C 0.960 175.602 174.700 -0.097 0.000 1.040 375 T CA 0.076 62.169 62.100 -0.012 0.000 1.010 375 T CB 1.498 70.389 68.868 0.037 0.000 1.177 375 T HN 0.744 nan 8.240 nan 0.000 0.546 376 T N -1.581 112.909 114.554 -0.107 0.000 2.915 376 T HA 0.018 4.368 4.350 0.000 0.000 0.269 376 T C 2.251 176.928 174.700 -0.038 0.000 1.071 376 T CA 0.830 62.825 62.100 -0.175 0.000 1.132 376 T CB -0.864 67.946 68.868 -0.097 0.000 0.878 376 T HN 0.816 nan 8.240 nan 0.000 0.479 377 A N 2.246 125.064 122.820 -0.004 0.000 1.972 377 A HA -0.101 4.219 4.320 0.000 0.000 0.219 377 A C 2.167 179.758 177.584 0.012 0.000 1.169 377 A CA 1.469 53.520 52.037 0.023 0.000 0.635 377 A CB -0.645 18.364 19.000 0.015 0.000 0.810 377 A HN 0.481 nan 8.150 nan 0.000 0.446 378 D N -0.367 120.015 120.400 -0.031 0.000 2.310 378 D HA -0.021 4.619 4.640 0.000 0.000 0.212 378 D C 1.242 177.552 176.300 0.017 0.000 0.965 378 D CA 0.823 54.804 54.000 -0.033 0.000 0.879 378 D CB 0.059 40.801 40.800 -0.097 0.000 0.921 378 D HN 0.466 nan 8.370 nan 0.000 0.510 379 L N 0.136 121.369 121.223 0.017 0.000 2.808 379 L HA 0.142 4.482 4.340 0.000 0.000 0.246 379 L C 0.273 177.309 176.870 0.275 0.000 1.153 379 L CA -0.061 54.821 54.840 0.070 0.000 0.956 379 L CB 0.648 42.542 42.059 -0.276 0.000 1.270 379 L HN -0.343 nan 8.230 nan 0.000 0.528 380 D N 2.217 122.741 120.400 0.207 0.000 2.994 380 D HA 0.194 4.834 4.640 0.000 0.000 0.240 380 D C 0.056 176.439 176.300 0.138 0.000 1.195 380 D CA 0.441 54.563 54.000 0.203 0.000 0.957 380 D CB 0.234 41.122 40.800 0.148 0.000 1.105 380 D HN 0.195 nan 8.370 nan 0.000 0.477 381 K N 0.426 120.922 120.400 0.160 0.000 2.435 381 K HA 0.458 4.778 4.320 0.000 0.000 0.251 381 K C -2.714 173.934 176.600 0.080 0.000 0.954 381 K CA -2.055 54.295 56.287 0.105 0.000 0.820 381 K CB 2.417 34.980 32.500 0.105 0.000 1.292 381 K HN -0.165 nan 8.250 nan 0.000 0.436 382 P HA -0.013 nan 4.420 nan 0.000 0.268 382 P C 0.460 177.723 177.300 -0.063 0.000 1.205 382 P CA 0.741 63.836 63.100 -0.010 0.000 0.771 382 P CB 0.606 32.304 31.700 -0.003 0.000 0.858 383 G N 2.303 111.020 108.800 -0.137 0.000 2.583 383 G HA2 -0.344 3.616 3.960 0.000 0.000 0.292 383 G HA3 -0.344 3.616 3.960 0.000 0.000 0.292 383 G C 0.442 175.047 174.900 -0.492 0.000 1.203 383 G CA 0.129 45.052 45.100 -0.294 0.000 0.987 383 G HN 0.404 nan 8.290 nan 0.000 0.554 384 F N 2.944 122.747 119.950 -0.245 0.000 2.797 384 F HA 0.403 4.930 4.527 0.000 0.000 0.302 384 F C 2.249 177.974 175.800 -0.125 0.000 1.130 384 F CA 1.341 59.148 58.000 -0.322 0.000 1.387 384 F CB 0.142 39.006 39.000 -0.227 0.000 1.107 384 F HN 1.623 nan 8.300 nan 0.000 0.577 385 G N 1.201 110.021 108.800 0.033 0.000 2.176 385 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 385 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 385 G C -0.116 174.801 174.900 0.027 0.000 1.024 385 G CA -0.134 45.007 45.100 0.067 0.000 0.755 385 G HN 0.307 nan 8.290 nan 0.000 0.507 386 L N 0.916 122.103 121.223 -0.060 0.000 2.313 386 L HA 0.567 4.907 4.340 0.000 0.000 0.283 386 L C 0.206 177.194 176.870 0.197 0.000 1.013 386 L CA -0.688 54.066 54.840 -0.144 0.000 0.816 386 L CB 2.018 43.629 42.059 -0.746 0.000 1.236 386 L HN 0.107 nan 8.230 nan 0.000 0.419 387 T N 3.829 118.571 114.554 0.314 0.000 2.771 387 T HA 0.508 4.858 4.350 0.000 0.000 0.281 387 T C 0.206 175.209 174.700 0.505 0.000 0.982 387 T CA -0.473 61.876 62.100 0.414 0.000 0.978 387 T CB 1.086 70.097 68.868 0.238 0.000 0.930 387 T HN 0.257 nan 8.240 nan 0.000 0.447 388 I N 3.486 124.265 120.570 0.347 0.000 2.668 388 I HA 0.004 4.175 4.170 0.000 0.000 0.285 388 I C 1.127 177.256 176.117 0.020 0.000 1.168 388 I CA -0.386 60.941 61.300 0.045 0.000 1.424 388 I CB 0.121 37.958 38.000 -0.271 0.000 1.377 388 I HN 0.519 nan 8.210 nan 0.000 0.560 389 N N 9.714 128.408 118.700 -0.010 0.000 2.374 389 N HA -0.017 4.723 4.740 0.000 0.000 0.269 389 N C -1.327 174.147 175.510 -0.061 0.000 1.310 389 N CA -1.173 51.866 53.050 -0.018 0.000 0.877 389 N CB 0.973 39.444 38.487 -0.027 0.000 1.096 389 N HN 0.375 nan 8.380 nan 0.000 0.484 390 P HA -0.075 nan 4.420 nan 0.000 0.223 390 P C 0.759 178.028 177.300 -0.051 0.000 1.151 390 P CA 0.758 63.827 63.100 -0.051 0.000 0.787 390 P CB 0.164 31.849 31.700 -0.025 0.000 0.788 391 A N 0.891 123.689 122.820 -0.037 0.000 1.972 391 A HA -0.033 4.287 4.320 0.000 0.000 0.219 391 A C 2.368 179.920 177.584 -0.052 0.000 1.169 391 A CA 1.933 53.949 52.037 -0.035 0.000 0.635 391 A CB -1.404 17.584 19.000 -0.020 0.000 0.810 391 A HN 0.250 nan 8.150 nan 0.000 0.446 392 A N -1.136 121.639 122.820 -0.076 0.000 2.208 392 A HA 0.081 4.401 4.320 0.000 0.000 0.209 392 A C 1.988 179.492 177.584 -0.134 0.000 1.161 392 A CA 0.747 52.722 52.037 -0.103 0.000 0.782 392 A CB -0.391 18.527 19.000 -0.136 0.000 0.816 392 A HN 0.477 nan 8.150 nan 0.000 0.477 393 R N -0.584 119.833 120.500 -0.137 0.000 2.316 393 R HA 0.021 4.362 4.340 0.000 0.000 0.202 393 R C 1.761 177.988 176.300 -0.122 0.000 1.029 393 R CA 0.777 56.776 56.100 -0.170 0.000 1.018 393 R CB -0.119 30.085 30.300 -0.161 0.000 0.888 393 R HN 0.489 nan 8.270 nan 0.000 0.471 394 A N -0.026 122.746 122.820 -0.079 0.000 2.132 394 A HA 0.026 4.346 4.320 0.000 0.000 0.213 394 A C 1.549 179.112 177.584 -0.035 0.000 1.154 394 A CA 0.447 52.457 52.037 -0.046 0.000 0.753 394 A CB 0.147 19.129 19.000 -0.031 0.000 0.826 394 A HN 0.125 nan 8.150 nan 0.000 0.469 395 K N -0.288 120.082 120.400 -0.049 0.000 2.418 395 K HA 0.164 4.485 4.320 0.000 0.000 0.195 395 K C -0.319 176.273 176.600 -0.013 0.000 1.035 395 K CA 0.154 56.423 56.287 -0.030 0.000 1.003 395 K CB -0.112 32.364 32.500 -0.040 0.000 0.793 395 K HN 0.405 nan 8.250 nan 0.000 0.494 396 L N 2.755 123.951 121.223 -0.044 0.000 2.462 396 L HA 0.179 4.519 4.340 0.000 0.000 0.283 396 L C -0.091 176.872 176.870 0.155 0.000 1.166 396 L CA -0.269 54.569 54.840 -0.003 0.000 0.964 396 L CB -0.096 41.802 42.059 -0.267 0.000 1.294 396 L HN 0.010 nan 8.230 nan 0.000 0.449 397 I N 5.628 126.311 120.570 0.189 0.000 2.421 397 I HA 0.129 4.299 4.170 0.000 0.000 0.291 397 I C -1.850 174.463 176.117 0.326 0.000 1.089 397 I CA -1.673 59.743 61.300 0.194 0.000 1.354 397 I CB 0.403 38.460 38.000 0.094 0.000 1.413 397 I HN 0.286 nan 8.210 nan 0.000 0.513 398 P HA 0.019 nan 4.420 nan 0.000 0.270 398 P C 0.436 177.859 177.300 0.205 0.000 1.223 398 P CA -0.229 62.987 63.100 0.193 0.000 0.785 398 P CB 0.624 32.416 31.700 0.154 0.000 0.923 399 S N -0.773 114.999 115.700 0.120 0.000 2.593 399 S HA -0.029 4.441 4.470 0.000 0.000 0.217 399 S C 0.890 175.628 174.600 0.230 0.000 0.966 399 S CA 0.309 58.644 58.200 0.225 0.000 0.914 399 S CB -0.838 62.515 63.200 0.255 0.000 0.776 399 S HN 0.246 nan 8.310 nan 0.000 0.523 400 D N 2.051 122.596 120.400 0.242 0.000 2.178 400 D HA -0.136 4.504 4.640 0.000 0.000 0.201 400 D C 1.582 178.028 176.300 0.244 0.000 0.980 400 D CA 1.444 55.596 54.000 0.254 0.000 0.842 400 D CB -0.649 40.232 40.800 0.136 0.000 0.948 400 D HN 0.859 nan 8.370 nan 0.000 0.472 401 Y N 0.109 120.452 120.300 0.071 0.000 2.403 401 Y HA -0.012 4.538 4.550 0.000 0.000 0.291 401 Y C 1.724 177.606 175.900 -0.030 0.000 1.143 401 Y CA 0.657 58.775 58.100 0.028 0.000 1.257 401 Y CB -0.633 37.839 38.460 0.018 0.000 0.984 401 Y HN -0.069 nan 8.280 nan 0.000 0.550 402 L N -0.864 119.859 121.223 -0.834 0.000 2.395 402 L HA -0.025 4.315 4.340 0.000 0.000 0.218 402 L C 0.815 177.319 176.870 -0.611 0.000 1.130 402 L CA 0.730 55.031 54.840 -0.898 0.000 0.826 402 L CB -0.325 41.111 42.059 -1.039 0.000 0.941 402 L HN 0.231 nan 8.230 nan 0.000 0.451 403 F N -1.210 118.701 119.950 -0.065 0.000 2.653 403 F HA 0.174 4.701 4.527 0.000 0.000 0.304 403 F C 1.000 176.791 175.800 -0.015 0.000 1.092 403 F CA -0.403 57.580 58.000 -0.028 0.000 1.279 403 F CB -0.080 38.856 39.000 -0.106 0.000 1.044 403 F HN -0.257 nan 8.300 nan 0.000 0.564 404 K N 1.817 122.278 120.400 0.101 0.000 2.278 404 K HA 0.204 4.524 4.320 0.000 0.000 0.237 404 K C -0.349 176.287 176.600 0.060 0.000 1.229 404 K CA -0.170 56.169 56.287 0.087 0.000 1.155 404 K CB 0.289 32.847 32.500 0.096 0.000 1.590 404 K HN 0.034 nan 8.250 nan 0.000 0.290 405 V N 4.518 124.470 119.914 0.064 0.000 2.385 405 V HA 0.358 4.478 4.120 0.000 0.000 0.269 405 V C -1.909 174.205 176.094 0.034 0.000 1.043 405 V CA -1.900 60.428 62.300 0.047 0.000 0.906 405 V CB 0.517 32.377 31.823 0.062 0.000 0.995 405 V HN 0.560 nan 8.190 nan 0.000 0.467 406 P HA 0.420 nan 4.420 nan 0.000 0.274 406 P C -0.718 176.590 177.300 0.013 0.000 1.246 406 P CA -0.314 62.797 63.100 0.019 0.000 0.795 406 P CB 1.197 32.907 31.700 0.016 0.000 1.006 407 E N 0.000 120.206 120.200 0.010 0.000 2.725 407 E HA 0.000 4.350 4.350 0.000 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