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 1nr6_1_A DATA FIRST_RESID 27 DATA SEQUENCE GKLPPGPTPF PIIGNILQID AKDISKSLTK FSECYGPVFT VYLGMKPTVV DATA SEQUENCE LHGYEAVKEA LVDLGEEFAG RGSVPILEKV SKGLGIAFSN AKTWKEMRRF DATA SEQUENCE SLMTLRNFGM GKRSIEDRIQ EEARCLVEEL RKTNASPCDP TFILGCAPCN DATA SEQUENCE VICSVIFHNR FDYKDEEFLK LMESLHENVE LLGTPWLQVY NNFPALLDYF DATA SEQUENCE PGIHKTLLKN ADYIKNFIME KVKEHQKLLD VNNPRDFIDC FLIKMEQENN DATA SEQUENCE LEFTLESLVI AVSDLFGAGT ETTSTTLRYS LLLLLKHPEV AARVQEEIER DATA SEQUENCE VIGRHRSPCM QDRSRMPYTD AVIHEIQRFI DLLPTNLPHA VTRDVRFRNY DATA SEQUENCE FIPKGTDIIT SLTSVLHDEK AFPNPKVFDP GHFLDESGNF KKSDYFMPFS DATA SEQUENCE AGKRMCVGEG LARMELFLFL TSILQNFKLQ SLVEPKDLDI TAVVNGFVSV DATA SEQUENCE PPSYQLCFIP IH 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 4.142 3.960 0.303 0.000 0.244 27 G C 0.000 174.998 174.900 0.163 0.000 0.946 27 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 28 K N -1.184 119.325 120.400 0.182 0.000 7.323 28 K HA -0.151 4.350 4.320 0.303 0.000 0.689 28 K C -0.714 176.064 176.600 0.297 0.000 2.565 28 K CA 0.461 56.881 56.287 0.221 0.000 1.883 28 K CB -1.447 31.160 32.500 0.179 0.000 1.982 28 K HN 0.701 nan 8.250 nan 0.000 0.295 29 L N 3.533 124.882 121.223 0.211 0.000 2.472 29 L HA 0.405 4.926 4.340 0.303 0.000 0.260 29 L C -1.529 175.380 176.870 0.065 0.000 1.209 29 L CA -2.125 52.791 54.840 0.127 0.000 0.817 29 L CB 0.343 42.437 42.059 0.059 0.000 1.106 29 L HN 0.655 nan 8.230 nan 0.000 0.479 30 P HA 0.077 nan 4.420 nan 0.000 0.270 30 P C -2.414 174.759 177.300 -0.212 0.000 1.223 30 P CA -0.787 61.960 63.100 -0.588 0.000 0.785 30 P CB -0.095 31.205 31.700 -0.667 0.000 0.923 31 P HA 0.273 nan 4.420 nan 0.000 0.274 31 P C -0.218 176.933 177.300 -0.247 0.000 1.260 31 P CA 0.240 63.309 63.100 -0.051 0.000 0.793 31 P CB 0.568 32.342 31.700 0.123 0.000 1.048 32 G N -1.050 107.416 108.800 -0.557 0.000 2.368 32 G HA2 0.416 4.558 3.960 0.303 0.000 0.293 32 G HA3 0.416 4.558 3.960 0.303 0.000 0.293 32 G C -3.409 170.898 174.900 -0.988 0.000 1.467 32 G CA -0.911 43.620 45.100 -0.950 0.000 0.804 32 G HN 0.223 nan 8.290 nan 0.000 0.535 33 P HA 0.267 nan 4.420 nan 0.000 0.266 33 P C 0.239 177.446 177.300 -0.156 0.000 1.195 33 P CA 0.180 63.068 63.100 -0.353 0.000 0.768 33 P CB 0.472 31.872 31.700 -0.500 0.000 0.838 34 T N 5.887 120.420 114.554 -0.035 0.000 2.793 34 T HA 0.153 4.685 4.350 0.303 0.000 0.289 34 T C -1.943 172.745 174.700 -0.021 0.000 0.956 34 T CA -0.572 61.513 62.100 -0.024 0.000 1.177 34 T CB -0.506 68.371 68.868 0.014 0.000 0.897 34 T HN 0.355 nan 8.240 nan 0.000 0.533 35 P HA 0.224 nan 4.420 nan 0.000 0.282 35 P C -0.382 176.882 177.300 -0.060 0.000 1.262 35 P CA -0.630 62.419 63.100 -0.085 0.000 0.773 35 P CB 0.448 31.935 31.700 -0.355 0.000 0.879 36 F N 6.442 126.352 119.950 -0.067 0.000 2.471 36 F HA 0.291 4.793 4.527 -0.041 0.000 0.353 36 F C -1.972 173.789 175.800 -0.065 0.000 1.113 36 F CA -2.007 55.959 58.000 -0.055 0.000 1.262 36 F CB 0.033 39.012 39.000 -0.034 0.000 1.146 36 F HN 0.238 nan 8.300 nan 0.000 0.578 37 P HA 0.044 nan 4.420 nan 0.000 0.262 37 P C 0.569 177.655 177.300 -0.357 0.000 1.182 37 P CA 1.071 63.755 63.100 -0.694 0.000 0.761 37 P CB 0.279 31.507 31.700 -0.786 0.000 0.795 38 I N 0.802 121.301 120.570 -0.118 0.000 4.407 38 I HA -0.385 3.966 4.170 0.303 0.000 0.066 38 I C 1.455 177.718 176.117 0.243 0.000 0.591 38 I CA 1.942 63.289 61.300 0.079 0.000 1.050 38 I CB -1.304 36.758 38.000 0.104 0.000 0.939 38 I HN 0.370 nan 8.210 nan 0.000 0.169 39 I N 0.099 120.813 120.570 0.240 0.000 3.251 39 I HA 0.500 4.852 4.170 0.303 0.000 0.277 39 I C 1.410 177.658 176.117 0.219 0.000 1.268 39 I CA 0.982 62.412 61.300 0.217 0.000 1.449 39 I CB -0.291 37.764 38.000 0.092 0.000 1.083 39 I HN 0.620 nan 8.210 nan 0.000 0.464 40 G N 2.191 111.110 108.800 0.198 0.000 2.547 40 G HA2 -0.380 3.762 3.960 0.303 0.000 0.271 40 G HA3 -0.380 3.762 3.960 0.303 0.000 0.271 40 G C 0.255 175.262 174.900 0.180 0.000 1.209 40 G CA 0.576 45.786 45.100 0.184 0.000 0.959 40 G HN 0.544 nan 8.290 nan 0.000 0.563 41 N N 0.731 119.547 118.700 0.194 0.000 2.370 41 N HA 0.320 5.242 4.740 0.303 0.000 0.198 41 N C 2.120 177.733 175.510 0.172 0.000 1.156 41 N CA 0.305 53.455 53.050 0.165 0.000 0.839 41 N CB 0.085 38.655 38.487 0.138 0.000 0.989 41 N HN 0.522 nan 8.380 nan 0.000 0.468 42 I N 0.542 121.178 120.570 0.110 0.000 2.145 42 I HA -0.314 4.037 4.170 0.303 0.000 0.244 42 I C 1.644 177.775 176.117 0.022 0.000 1.075 42 I CA 1.118 62.427 61.300 0.015 0.000 1.332 42 I CB -0.175 37.760 38.000 -0.109 0.000 1.033 42 I HN 0.311 nan 8.210 nan 0.000 0.410 43 L N 0.225 121.457 121.223 0.014 0.000 2.353 43 L HA -0.180 4.342 4.340 0.303 0.000 0.220 43 L C 2.047 178.959 176.870 0.070 0.000 1.133 43 L CA 1.706 56.545 54.840 -0.001 0.000 0.798 43 L CB -0.981 41.044 42.059 -0.057 0.000 0.922 43 L HN 0.478 nan 8.230 nan 0.000 0.445 44 Q N -1.066 118.832 119.800 0.164 0.000 2.319 44 Q HA 0.224 4.746 4.340 0.303 0.000 0.202 44 Q C 0.099 176.284 176.000 0.309 0.000 0.896 44 Q CA 0.055 56.024 55.803 0.277 0.000 0.942 44 Q CB 0.869 29.856 28.738 0.415 0.000 1.083 44 Q HN 0.386 nan 8.270 nan 0.000 0.510 45 I N 1.306 122.029 120.570 0.255 0.000 2.339 45 I HA 0.125 4.476 4.170 0.303 0.000 0.290 45 I C -0.226 176.003 176.117 0.187 0.000 0.994 45 I CA -0.913 60.535 61.300 0.247 0.000 1.191 45 I CB 1.298 39.550 38.000 0.421 0.000 1.343 45 I HN -0.051 nan 8.210 nan 0.000 0.458 46 D N 5.490 125.958 120.400 0.114 0.000 2.412 46 D HA 0.032 4.854 4.640 0.303 0.000 0.257 46 D C 1.030 177.456 176.300 0.210 0.000 1.217 46 D CA 0.225 54.284 54.000 0.099 0.000 0.897 46 D CB 1.492 42.310 40.800 0.031 0.000 1.132 46 D HN 0.721 nan 8.370 nan 0.000 0.493 47 A N 4.995 127.939 122.820 0.206 0.000 2.070 47 A HA -0.183 4.318 4.320 0.303 0.000 0.220 47 A C 1.931 179.687 177.584 0.287 0.000 1.159 47 A CA 1.237 53.469 52.037 0.326 0.000 0.656 47 A CB -0.018 19.053 19.000 0.118 0.000 0.800 47 A HN 0.628 nan 8.150 nan 0.000 0.453 48 K N -1.565 118.913 120.400 0.130 0.000 2.323 48 K HA 0.039 4.540 4.320 0.303 0.000 0.197 48 K C -0.339 176.264 176.600 0.006 0.000 1.043 48 K CA 0.644 56.968 56.287 0.061 0.000 0.997 48 K CB 0.422 32.944 32.500 0.037 0.000 0.807 48 K HN 0.256 nan 8.250 nan 0.000 0.497 49 D N 0.658 121.057 120.400 -0.001 0.000 2.472 49 D HA 0.093 4.915 4.640 0.303 0.000 0.248 49 D C 0.203 176.464 176.300 -0.065 0.000 1.271 49 D CA -0.180 53.791 54.000 -0.048 0.000 0.888 49 D CB 0.431 41.215 40.800 -0.026 0.000 1.337 49 D HN -0.016 nan 8.370 nan 0.000 0.526 50 I N 1.711 122.191 120.570 -0.149 0.000 2.286 50 I HA -0.237 4.115 4.170 0.303 0.000 0.248 50 I C 1.903 177.974 176.117 -0.077 0.000 1.115 50 I CA 1.642 62.860 61.300 -0.137 0.000 1.392 50 I CB 0.259 38.023 38.000 -0.394 0.000 1.065 50 I HN 0.312 nan 8.210 nan 0.000 0.418 51 S N 0.666 116.313 115.700 -0.088 0.000 2.368 51 S HA -0.307 4.344 4.470 0.303 0.000 0.225 51 S C 2.178 176.780 174.600 0.003 0.000 1.030 51 S CA 1.580 59.762 58.200 -0.030 0.000 0.999 51 S CB -0.603 62.561 63.200 -0.060 0.000 0.844 51 S HN 0.540 nan 8.310 nan 0.000 0.459 52 K N 0.891 121.275 120.400 -0.027 0.000 2.103 52 K HA -0.073 4.429 4.320 0.303 0.000 0.207 52 K C 2.192 178.737 176.600 -0.091 0.000 1.048 52 K CA 1.594 57.863 56.287 -0.031 0.000 0.930 52 K CB -0.378 32.102 32.500 -0.034 0.000 0.716 52 K HN 0.453 nan 8.250 nan 0.000 0.444 53 S N 1.139 116.759 115.700 -0.134 0.000 2.371 53 S HA -0.020 4.632 4.470 0.303 0.000 0.224 53 S C 1.810 176.144 174.600 -0.442 0.000 1.029 53 S CA 0.864 58.859 58.200 -0.342 0.000 0.978 53 S CB -0.125 62.922 63.200 -0.255 0.000 0.833 53 S HN 0.270 nan 8.310 nan 0.000 0.466 54 L N 1.023 122.217 121.223 -0.049 0.000 2.131 54 L HA -0.098 4.423 4.340 0.303 0.000 0.210 54 L C 2.452 179.447 176.870 0.209 0.000 1.092 54 L CA 1.078 56.085 54.840 0.278 0.000 0.759 54 L CB -1.021 41.254 42.059 0.359 0.000 0.903 54 L HN 0.313 nan 8.230 nan 0.000 0.435 55 T N -0.706 113.900 114.554 0.086 0.000 2.942 55 T HA -0.101 4.431 4.350 0.303 0.000 0.265 55 T C 1.939 176.563 174.700 -0.127 0.000 1.062 55 T CA 0.917 63.030 62.100 0.023 0.000 1.139 55 T CB 0.085 69.074 68.868 0.202 0.000 0.883 55 T HN 0.272 nan 8.240 nan 0.000 0.468 56 K N 0.380 120.677 120.400 -0.171 0.000 2.062 56 K HA 0.078 4.580 4.320 0.303 0.000 0.205 56 K C 1.933 178.443 176.600 -0.149 0.000 1.051 56 K CA 1.101 57.276 56.287 -0.186 0.000 0.941 56 K CB -0.249 32.098 32.500 -0.255 0.000 0.719 56 K HN 0.366 nan 8.250 nan 0.000 0.440 57 F N 1.270 121.109 119.950 -0.186 0.000 2.161 57 F HA -0.262 4.445 4.527 0.300 0.000 0.300 57 F C 2.826 178.277 175.800 -0.581 0.000 1.089 57 F CA 0.954 58.745 58.000 -0.348 0.000 1.282 57 F CB -0.297 38.378 39.000 -0.542 0.000 1.010 57 F HN 0.155 nan 8.300 nan 0.000 0.485 58 S N 0.043 115.497 115.700 -0.410 0.000 2.423 58 S HA -0.194 4.458 4.470 0.303 0.000 0.231 58 S C 1.510 176.005 174.600 -0.176 0.000 1.014 58 S CA 1.217 59.227 58.200 -0.318 0.000 0.965 58 S CB -0.546 62.369 63.200 -0.474 0.000 0.785 58 S HN 0.478 nan 8.310 nan 0.000 0.495 59 E N 0.338 120.439 120.200 -0.164 0.000 2.265 59 E HA -0.086 4.445 4.350 0.303 0.000 0.196 59 E C 1.944 178.470 176.600 -0.123 0.000 0.996 59 E CA 1.284 57.622 56.400 -0.103 0.000 0.832 59 E CB -0.230 29.420 29.700 -0.083 0.000 0.756 59 E HN 0.926 nan 8.360 nan 0.000 0.491 60 C N -2.126 117.051 119.300 -0.205 0.000 3.491 60 C HA 0.324 4.966 4.460 0.303 0.000 0.298 60 C C 1.126 175.810 174.990 -0.510 0.000 1.424 60 C CA -0.738 58.077 59.018 -0.339 0.000 1.772 60 C CB -0.787 26.699 27.740 -0.424 0.000 2.447 60 C HN 0.195 nan 8.230 nan 0.000 0.670 61 Y N 1.729 121.956 120.300 -0.122 0.000 2.499 61 Y HA 0.516 5.247 4.550 0.302 0.000 0.253 61 Y C 1.524 177.445 175.900 0.034 0.000 1.105 61 Y CA 0.576 58.625 58.100 -0.084 0.000 1.240 61 Y CB 0.361 38.684 38.460 -0.228 0.000 1.289 61 Y HN 0.630 nan 8.280 nan 0.000 0.534 62 G N 1.341 110.232 108.800 0.152 0.000 2.710 62 G HA2 -0.185 3.957 3.960 0.303 0.000 0.668 62 G HA3 -0.185 3.957 3.960 0.303 0.000 0.668 62 G C -1.913 173.175 174.900 0.313 0.000 1.320 62 G CA -0.449 44.774 45.100 0.205 0.000 0.860 62 G HN -0.028 nan 8.290 nan 0.000 0.538 63 P HA 0.059 nan 4.420 nan 0.000 0.225 63 P C 0.514 178.003 177.300 0.315 0.000 1.148 63 P CA 1.468 64.764 63.100 0.327 0.000 0.779 63 P CB 0.155 32.007 31.700 0.252 0.000 0.780 64 V N 1.480 121.580 119.914 0.310 0.000 2.447 64 V HA 0.401 4.703 4.120 0.303 0.000 0.292 64 V C -0.308 175.851 176.094 0.108 0.000 1.021 64 V CA -0.679 61.710 62.300 0.149 0.000 0.850 64 V CB 0.975 32.938 31.823 0.232 0.000 1.005 64 V HN 0.027 nan 8.190 nan 0.000 0.426 65 F N 1.288 121.190 119.950 -0.080 0.000 2.664 65 F HA 0.921 5.628 4.527 0.300 0.000 0.317 65 F C -0.284 175.400 175.800 -0.194 0.000 1.108 65 F CA -0.848 57.054 58.000 -0.164 0.000 0.957 65 F CB 1.804 40.735 39.000 -0.114 0.000 1.365 65 F HN 0.188 nan 8.300 nan 0.000 0.475 66 T N 1.847 116.373 114.554 -0.047 0.000 2.856 66 T HA 0.693 5.225 4.350 0.303 0.000 0.283 66 T C -0.741 173.897 174.700 -0.103 0.000 1.008 66 T CA -0.582 61.419 62.100 -0.165 0.000 0.997 66 T CB 1.716 70.469 68.868 -0.192 0.000 0.992 66 T HN 0.944 nan 8.240 nan 0.000 0.454 67 V N 0.096 119.906 119.914 -0.174 0.000 3.078 67 V HA 0.725 5.026 4.120 0.303 0.000 0.311 67 V C -2.060 173.909 176.094 -0.209 0.000 1.138 67 V CA -1.242 61.018 62.300 -0.066 0.000 1.007 67 V CB 1.724 33.597 31.823 0.083 0.000 1.045 67 V HN 0.798 nan 8.190 nan 0.000 0.432 68 Y N 2.474 122.784 120.300 0.016 0.000 2.345 68 Y HA 0.637 5.373 4.550 0.309 0.000 0.331 68 Y C 0.225 176.171 175.900 0.077 0.000 0.959 68 Y CA -0.815 57.304 58.100 0.033 0.000 1.204 68 Y CB 1.792 40.262 38.460 0.017 0.000 1.135 68 Y HN 0.536 nan 8.280 nan 0.000 0.477 69 L N 4.823 126.140 121.223 0.158 0.000 2.598 69 L HA 0.511 5.032 4.340 0.303 0.000 0.241 69 L C 0.871 177.843 176.870 0.171 0.000 1.244 69 L CA -0.025 54.912 54.840 0.162 0.000 1.198 69 L CB -0.603 41.555 42.059 0.164 0.000 1.448 69 L HN 1.009 nan 8.230 nan 0.000 0.406 70 G N 0.479 109.430 108.800 0.252 0.000 2.659 70 G HA2 -0.221 3.921 3.960 0.303 0.000 0.214 70 G HA3 -0.221 3.921 3.960 0.303 0.000 0.214 70 G C 0.343 175.374 174.900 0.218 0.000 1.191 70 G CA -0.260 45.009 45.100 0.282 0.000 1.141 70 G HN 0.066 nan 8.290 nan 0.000 0.581 71 M N 0.734 120.391 119.600 0.096 0.000 2.466 71 M HA 0.197 4.859 4.480 0.303 0.000 0.265 71 M C 0.984 177.419 176.300 0.225 0.000 1.122 71 M CA 0.882 56.254 55.300 0.120 0.000 1.157 71 M CB -0.403 32.203 32.600 0.011 0.000 1.352 71 M HN 0.332 nan 8.290 nan 0.000 0.464 72 K N 2.546 123.010 120.400 0.108 0.000 2.298 72 K HA 0.227 4.728 4.320 0.303 0.000 0.280 72 K C -2.293 174.249 176.600 -0.098 0.000 1.032 72 K CA -1.483 54.827 56.287 0.038 0.000 0.958 72 K CB 0.300 32.783 32.500 -0.028 0.000 0.978 72 K HN 0.036 nan 8.250 nan 0.000 0.472 73 P HA 0.077 nan 4.420 nan 0.000 0.278 73 P C -0.838 176.224 177.300 -0.397 0.000 1.238 73 P CA -0.325 62.338 63.100 -0.729 0.000 0.794 73 P CB 0.993 32.372 31.700 -0.535 0.000 0.955 74 T N 1.671 115.984 114.554 -0.402 0.000 2.890 74 T HA 0.262 4.793 4.350 0.303 0.000 0.295 74 T C -0.214 174.334 174.700 -0.254 0.000 0.993 74 T CA -0.395 61.563 62.100 -0.237 0.000 0.979 74 T CB 0.840 69.624 68.868 -0.140 0.000 0.967 74 T HN 0.069 nan 8.240 nan 0.000 0.441 75 V N 4.271 124.047 119.914 -0.231 0.000 2.488 75 V HA 0.346 4.647 4.120 0.303 0.000 0.277 75 V C 0.244 176.152 176.094 -0.309 0.000 1.046 75 V CA -0.527 61.614 62.300 -0.264 0.000 0.986 75 V CB 1.239 32.935 31.823 -0.212 0.000 0.989 75 V HN 0.645 nan 8.190 nan 0.000 0.475 76 V N 6.747 126.361 119.914 -0.500 0.000 2.435 76 V HA 0.449 4.751 4.120 0.303 0.000 0.290 76 V C -0.117 175.652 176.094 -0.543 0.000 1.030 76 V CA -0.515 61.425 62.300 -0.600 0.000 0.881 76 V CB 1.631 32.829 31.823 -1.042 0.000 0.983 76 V HN 0.631 nan 8.190 nan 0.000 0.445 77 L N 5.262 126.294 121.223 -0.318 0.000 2.280 77 L HA 0.558 5.079 4.340 0.303 0.000 0.287 77 L C -0.318 176.518 176.870 -0.057 0.000 1.023 77 L CA -0.349 54.377 54.840 -0.190 0.000 0.819 77 L CB 0.991 42.886 42.059 -0.273 0.000 1.212 77 L HN 0.636 nan 8.230 nan 0.000 0.420 78 H N 3.040 122.095 119.070 -0.025 0.000 2.538 78 H HA 0.606 5.343 4.556 0.303 0.000 0.353 78 H C -0.083 175.299 175.328 0.091 0.000 1.109 78 H CA 0.393 56.484 56.048 0.073 0.000 1.192 78 H CB 2.225 32.128 29.762 0.234 0.000 1.555 78 H HN 0.746 nan 8.280 nan 0.000 0.518 79 G N 3.342 112.100 108.800 -0.071 0.000 2.719 79 G HA2 -0.295 3.847 3.960 0.303 0.000 0.686 79 G HA3 -0.295 3.847 3.960 0.303 0.000 0.686 79 G C 0.004 174.928 174.900 0.041 0.000 1.201 79 G CA 0.097 45.241 45.100 0.073 0.000 0.768 79 G HN 0.707 nan 8.290 nan 0.000 0.629 80 Y N 1.126 121.387 120.300 -0.065 0.000 2.114 80 Y HA -0.171 4.561 4.550 0.303 0.000 0.282 80 Y C 2.657 178.462 175.900 -0.158 0.000 1.165 80 Y CA 3.022 60.988 58.100 -0.224 0.000 1.148 80 Y CB -0.053 38.064 38.460 -0.572 0.000 0.972 80 Y HN 0.831 nan 8.280 nan 0.000 0.504 81 E N 0.488 120.625 120.200 -0.105 0.000 2.058 81 E HA -0.200 4.332 4.350 0.303 0.000 0.194 81 E C 2.274 178.786 176.600 -0.147 0.000 0.997 81 E CA 1.749 58.052 56.400 -0.162 0.000 0.801 81 E CB -0.749 28.963 29.700 0.019 0.000 0.746 81 E HN 0.521 nan 8.360 nan 0.000 0.450 82 A N -0.081 122.720 122.820 -0.032 0.000 1.873 82 A HA -0.109 4.393 4.320 0.303 0.000 0.215 82 A C 2.557 180.079 177.584 -0.102 0.000 1.186 82 A CA 1.636 53.711 52.037 0.064 0.000 0.616 82 A CB -0.757 18.321 19.000 0.130 0.000 0.823 82 A HN 0.188 nan 8.150 nan 0.000 0.442 83 V N 0.527 120.317 119.914 -0.207 0.000 2.295 83 V HA -0.237 4.065 4.120 0.303 0.000 0.246 83 V C 2.613 178.488 176.094 -0.365 0.000 1.049 83 V CA 2.257 64.376 62.300 -0.301 0.000 1.024 83 V CB -0.599 31.074 31.823 -0.249 0.000 0.648 83 V HN 0.560 nan 8.190 nan 0.000 0.447 84 K N 0.076 120.198 120.400 -0.462 0.000 2.097 84 K HA -0.200 4.301 4.320 0.303 0.000 0.205 84 K C 2.206 178.624 176.600 -0.302 0.000 1.050 84 K CA 1.653 57.653 56.287 -0.479 0.000 0.938 84 K CB -0.125 31.839 32.500 -0.893 0.000 0.718 84 K HN 0.576 nan 8.250 nan 0.000 0.442 85 E N -0.252 119.810 120.200 -0.230 0.000 2.110 85 E HA -0.172 4.359 4.350 0.303 0.000 0.193 85 E C 1.678 178.235 176.600 -0.072 0.000 0.988 85 E CA 1.086 57.439 56.400 -0.079 0.000 0.804 85 E CB 0.029 29.744 29.700 0.024 0.000 0.745 85 E HN 0.367 nan 8.360 nan 0.000 0.458 86 A N 0.720 123.355 122.820 -0.310 0.000 1.861 86 A HA -0.027 4.475 4.320 0.303 0.000 0.212 86 A C 2.153 179.339 177.584 -0.663 0.000 1.199 86 A CA 0.563 52.048 52.037 -0.920 0.000 0.613 86 A CB -0.530 17.336 19.000 -1.890 0.000 0.846 86 A HN 0.227 nan 8.150 nan 0.000 0.446 87 L N -0.361 120.571 121.223 -0.484 0.000 2.093 87 L HA -0.120 4.401 4.340 0.303 0.000 0.208 87 L C 2.292 179.105 176.870 -0.095 0.000 1.085 87 L CA 1.034 55.723 54.840 -0.252 0.000 0.755 87 L CB -0.479 41.426 42.059 -0.257 0.000 0.904 87 L HN 0.277 nan 8.230 nan 0.000 0.435 88 V N -1.103 118.747 119.914 -0.107 0.000 2.502 88 V HA -0.078 4.223 4.120 0.303 0.000 0.234 88 V C 1.904 177.996 176.094 -0.003 0.000 1.072 88 V CA 1.024 63.302 62.300 -0.037 0.000 1.094 88 V CB -0.474 31.317 31.823 -0.053 0.000 0.761 88 V HN 0.234 nan 8.190 nan 0.000 0.489 89 D N 0.793 121.181 120.400 -0.020 0.000 2.182 89 D HA -0.104 4.717 4.640 0.303 0.000 0.201 89 D C 1.275 177.617 176.300 0.071 0.000 0.986 89 D CA 1.425 55.437 54.000 0.020 0.000 0.847 89 D CB -0.013 40.791 40.800 0.006 0.000 0.942 89 D HN 0.331 nan 8.370 nan 0.000 0.467 90 L N 0.063 121.344 121.223 0.096 0.000 3.209 90 L HA 0.332 4.854 4.340 0.303 0.000 0.279 90 L C 1.901 178.928 176.870 0.261 0.000 1.301 90 L CA -0.422 54.548 54.840 0.216 0.000 1.004 90 L CB 0.948 43.239 42.059 0.387 0.000 1.402 90 L HN -0.085 nan 8.230 nan 0.000 0.577 91 G N 0.534 109.427 108.800 0.155 0.000 2.556 91 G HA2 -0.370 3.772 3.960 0.303 0.000 0.220 91 G HA3 -0.370 3.772 3.960 0.303 0.000 0.220 91 G C 1.335 176.353 174.900 0.196 0.000 1.156 91 G CA 1.279 46.477 45.100 0.162 0.000 0.766 91 G HN 0.449 nan 8.290 nan 0.000 0.583 92 E N 0.671 120.971 120.200 0.166 0.000 2.106 92 E HA -0.051 4.481 4.350 0.303 0.000 0.192 92 E C 2.385 179.041 176.600 0.093 0.000 0.984 92 E CA 1.363 57.847 56.400 0.140 0.000 0.806 92 E CB -0.247 29.522 29.700 0.115 0.000 0.750 92 E HN 0.444 nan 8.360 nan 0.000 0.458 93 E N -0.700 119.557 120.200 0.096 0.000 2.110 93 E HA -0.095 4.436 4.350 0.303 0.000 0.193 93 E C 0.991 177.449 176.600 -0.236 0.000 0.988 93 E CA 1.044 57.403 56.400 -0.067 0.000 0.804 93 E CB -0.227 29.432 29.700 -0.067 0.000 0.745 93 E HN 0.359 nan 8.360 nan 0.000 0.458 94 F N -0.751 119.183 119.950 -0.026 0.000 2.641 94 F HA 0.349 5.057 4.527 0.302 0.000 0.302 94 F C 1.506 177.333 175.800 0.044 0.000 1.098 94 F CA -0.130 57.855 58.000 -0.025 0.000 1.318 94 F CB 0.344 39.297 39.000 -0.078 0.000 1.035 94 F HN -0.041 nan 8.300 nan 0.000 0.551 95 A N 0.337 123.213 122.820 0.093 0.000 2.235 95 A HA 0.297 4.798 4.320 0.303 0.000 0.208 95 A C 1.544 178.901 177.584 -0.379 0.000 1.172 95 A CA 0.486 52.478 52.037 -0.076 0.000 0.786 95 A CB -0.993 18.006 19.000 -0.002 0.000 0.804 95 A HN 0.272 nan 8.150 nan 0.000 0.479 96 G N -0.446 108.204 108.800 -0.251 0.000 2.444 96 G HA2 0.434 4.576 3.960 0.303 0.000 0.268 96 G HA3 0.434 4.576 3.960 0.303 0.000 0.268 96 G C -0.164 174.512 174.900 -0.373 0.000 1.203 96 G CA -0.613 44.296 45.100 -0.318 0.000 0.835 96 G HN 0.315 nan 8.290 nan 0.000 0.543 97 R N 1.281 121.558 120.500 -0.371 0.000 2.216 97 R HA 0.474 4.996 4.340 0.303 0.000 0.332 97 R C 0.873 177.093 176.300 -0.133 0.000 1.056 97 R CA 0.013 55.938 56.100 -0.291 0.000 0.901 97 R CB 0.270 30.438 30.300 -0.220 0.000 1.039 97 R HN 0.591 nan 8.270 nan 0.000 0.456 98 G N 1.831 110.579 108.800 -0.086 0.000 2.653 98 G HA2 0.028 4.170 3.960 0.303 0.000 0.265 98 G HA3 0.028 4.170 3.960 0.303 0.000 0.265 98 G C -0.689 174.217 174.900 0.010 0.000 1.237 98 G CA -0.568 44.518 45.100 -0.023 0.000 0.946 98 G HN 0.668 nan 8.290 nan 0.000 0.522 99 S N -1.547 114.162 115.700 0.015 0.000 2.629 99 S HA 0.103 4.755 4.470 0.303 0.000 0.302 99 S C 0.086 174.721 174.600 0.058 0.000 1.244 99 S CA 0.047 58.263 58.200 0.026 0.000 1.098 99 S CB 0.235 63.452 63.200 0.028 0.000 0.858 99 S HN 1.230 nan 8.310 nan 0.000 0.502 100 V N 8.644 128.558 119.914 0.000 0.000 2.570 100 V HA 0.398 4.700 4.120 0.303 0.000 0.271 100 V C -2.674 173.335 176.094 -0.141 0.000 1.005 100 V CA -2.084 60.180 62.300 -0.060 0.000 1.111 100 V CB 0.905 32.569 31.823 -0.265 0.000 1.259 100 V HN 0.688 nan 8.190 nan 0.000 0.571 101 P HA 0.250 nan 4.420 nan 0.000 0.266 101 P C 1.105 178.352 177.300 -0.088 0.000 1.186 101 P CA 1.009 64.139 63.100 0.050 0.000 0.767 101 P CB 0.519 32.373 31.700 0.257 0.000 0.820 102 I N -1.050 119.464 120.570 -0.093 0.000 4.624 102 I HA -0.425 3.927 4.170 0.303 0.000 0.049 102 I C 1.770 177.787 176.117 -0.167 0.000 0.621 102 I CA 1.377 62.603 61.300 -0.122 0.000 0.836 102 I CB -1.526 36.339 38.000 -0.225 0.000 0.765 102 I HN 0.294 nan 8.210 nan 0.000 0.159 103 L N 1.300 122.373 121.223 -0.250 0.000 2.042 103 L HA -0.205 4.317 4.340 0.303 0.000 0.210 103 L C 2.645 179.277 176.870 -0.397 0.000 1.076 103 L CA 2.416 57.069 54.840 -0.313 0.000 0.749 103 L CB -0.699 41.083 42.059 -0.463 0.000 0.893 103 L HN 0.571 nan 8.230 nan 0.000 0.432 104 E N 0.413 120.306 120.200 -0.513 0.000 2.106 104 E HA -0.288 4.244 4.350 0.303 0.000 0.192 104 E C 2.120 178.680 176.600 -0.067 0.000 0.984 104 E CA 1.176 57.397 56.400 -0.299 0.000 0.806 104 E CB -0.260 29.302 29.700 -0.230 0.000 0.750 104 E HN 0.410 nan 8.360 nan 0.000 0.458 105 K N 0.912 121.268 120.400 -0.073 0.000 2.057 105 K HA -0.091 4.411 4.320 0.303 0.000 0.206 105 K C 2.209 178.806 176.600 -0.006 0.000 1.050 105 K CA 1.106 57.381 56.287 -0.021 0.000 0.935 105 K CB -0.093 32.402 32.500 -0.010 0.000 0.715 105 K HN 0.104 nan 8.250 nan 0.000 0.439 106 V N 0.606 120.507 119.914 -0.021 0.000 2.594 106 V HA -0.192 4.110 4.120 0.303 0.000 0.253 106 V C 1.592 177.711 176.094 0.042 0.000 1.069 106 V CA 2.090 64.391 62.300 0.001 0.000 1.082 106 V CB -0.147 31.667 31.823 -0.016 0.000 0.680 106 V HN 0.330 nan 8.190 nan 0.000 0.469 107 S N -0.630 115.119 115.700 0.081 0.000 2.481 107 S HA -0.007 4.645 4.470 0.303 0.000 0.231 107 S C 0.938 175.587 174.600 0.083 0.000 0.996 107 S CA 0.601 58.873 58.200 0.121 0.000 0.942 107 S CB -0.195 63.149 63.200 0.241 0.000 0.768 107 S HN 0.752 nan 8.310 nan 0.000 0.520 108 K N -0.176 120.260 120.400 0.060 0.000 3.071 108 K HA -0.208 4.294 4.320 0.303 0.000 0.265 108 K C 0.740 177.371 176.600 0.051 0.000 1.060 108 K CA 0.212 56.526 56.287 0.045 0.000 0.767 108 K CB -2.156 30.365 32.500 0.036 0.000 1.241 108 K HN 0.548 nan 8.250 nan 0.000 0.486 109 G N -0.669 108.172 108.800 0.069 0.000 2.189 109 G HA2 -0.332 3.810 3.960 0.303 0.000 0.267 109 G HA3 -0.332 3.810 3.960 0.303 0.000 0.267 109 G C 0.244 175.190 174.900 0.077 0.000 0.975 109 G CA 0.881 46.024 45.100 0.072 0.000 0.644 109 G HN 0.275 nan 8.290 nan 0.000 0.537 110 L N -0.925 120.344 121.223 0.076 0.000 2.491 110 L HA 0.788 5.309 4.340 0.303 0.000 0.264 110 L C 1.591 178.508 176.870 0.079 0.000 1.053 110 L CA -0.276 54.601 54.840 0.061 0.000 0.858 110 L CB 0.847 42.929 42.059 0.038 0.000 1.519 110 L HN 1.119 nan 8.230 nan 0.000 0.508 111 G N -0.347 108.489 108.800 0.059 0.000 2.542 111 G HA2 -0.230 3.911 3.960 0.303 0.000 0.235 111 G HA3 -0.230 3.911 3.960 0.303 0.000 0.235 111 G C 0.041 174.995 174.900 0.091 0.000 1.286 111 G CA 0.161 45.301 45.100 0.067 0.000 0.904 111 G HN 0.553 nan 8.290 nan 0.000 0.577 112 I N -0.262 120.346 120.570 0.064 0.000 3.739 112 I HA 0.320 4.672 4.170 0.303 0.000 0.272 112 I C 2.937 179.098 176.117 0.072 0.000 1.167 112 I CA 0.925 62.303 61.300 0.130 0.000 1.386 112 I CB -0.554 37.501 38.000 0.092 0.000 1.490 112 I HN 0.717 nan 8.210 nan 0.000 0.452 113 A N 1.148 123.835 122.820 -0.222 0.000 1.908 113 A HA -0.097 4.404 4.320 0.303 0.000 0.218 113 A C 1.746 178.960 177.584 -0.617 0.000 1.181 113 A CA 1.722 53.419 52.037 -0.567 0.000 0.627 113 A CB -0.788 17.576 19.000 -1.060 0.000 0.818 113 A HN 0.488 nan 8.150 nan 0.000 0.445 114 F N 0.019 119.962 119.950 -0.011 0.000 2.661 114 F HA 0.178 4.887 4.527 0.304 0.000 0.306 114 F C 1.214 176.997 175.800 -0.029 0.000 1.094 114 F CA -0.028 57.946 58.000 -0.042 0.000 1.254 114 F CB 0.284 39.268 39.000 -0.026 0.000 1.040 114 F HN 0.149 nan 8.300 nan 0.000 0.562 115 S N 0.079 115.850 115.700 0.118 0.000 2.681 115 S HA 0.490 5.142 4.470 0.303 0.000 0.270 115 S C -0.267 174.367 174.600 0.057 0.000 1.209 115 S CA -0.610 57.668 58.200 0.129 0.000 0.988 115 S CB 1.521 64.836 63.200 0.191 0.000 1.006 115 S HN 0.140 nan 8.310 nan 0.000 0.558 116 N N -0.830 117.931 118.700 0.101 0.000 2.732 116 N HA 0.632 5.554 4.740 0.303 0.000 0.259 116 N C 0.194 175.813 175.510 0.182 0.000 1.402 116 N CA 0.181 53.258 53.050 0.046 0.000 0.829 116 N CB 1.689 40.156 38.487 -0.034 0.000 1.495 116 N HN 1.053 nan 8.380 nan 0.000 0.511 117 A N 1.130 124.066 122.820 0.194 0.000 5.584 117 A HA -0.334 4.168 4.320 0.303 0.000 0.303 117 A C 1.500 179.236 177.584 0.253 0.000 1.923 117 A CA 1.919 54.083 52.037 0.211 0.000 0.717 117 A CB -1.378 17.688 19.000 0.110 0.000 1.281 117 A HN 0.848 nan 8.150 nan 0.000 0.379 118 K N -1.433 119.054 120.400 0.145 0.000 2.032 118 K HA -0.156 4.346 4.320 0.303 0.000 0.209 118 K C 2.068 178.718 176.600 0.082 0.000 1.048 118 K CA 2.462 58.808 56.287 0.097 0.000 0.927 118 K CB -0.566 31.974 32.500 0.065 0.000 0.712 118 K HN 0.759 nan 8.250 nan 0.000 0.441 119 T N 0.224 114.835 114.554 0.094 0.000 2.720 119 T HA -0.195 4.337 4.350 0.303 0.000 0.268 119 T C 1.136 175.893 174.700 0.096 0.000 1.037 119 T CA 1.592 63.730 62.100 0.063 0.000 1.144 119 T CB -0.384 68.525 68.868 0.069 0.000 0.864 119 T HN 0.557 nan 8.240 nan 0.000 0.444 120 W N 2.100 123.398 121.300 -0.003 0.000 2.380 120 W HA -0.019 4.824 4.660 0.305 0.000 0.317 120 W C 2.179 178.711 176.519 0.022 0.000 1.196 120 W CA 0.833 58.179 57.345 0.003 0.000 1.307 120 W CB -0.437 29.021 29.460 -0.002 0.000 1.157 120 W HN 0.054 nan 8.180 nan 0.000 0.483 121 K N 0.074 120.308 120.400 -0.276 0.000 2.059 121 K HA -0.264 4.237 4.320 0.303 0.000 0.212 121 K C 1.990 178.409 176.600 -0.303 0.000 1.050 121 K CA 2.381 58.365 56.287 -0.505 0.000 0.927 121 K CB -0.367 32.026 32.500 -0.177 0.000 0.714 121 K HN 0.323 nan 8.250 nan 0.000 0.447 122 E N -0.278 119.851 120.200 -0.118 0.000 2.072 122 E HA -0.142 4.390 4.350 0.303 0.000 0.191 122 E C 2.072 178.697 176.600 0.041 0.000 0.985 122 E CA 0.881 57.282 56.400 0.003 0.000 0.801 122 E CB 0.033 29.773 29.700 0.066 0.000 0.750 122 E HN 0.246 nan 8.360 nan 0.000 0.452 123 M N 0.285 119.850 119.600 -0.058 0.000 2.132 123 M HA -0.100 4.562 4.480 0.303 0.000 0.263 123 M C 2.277 178.631 176.300 0.090 0.000 1.065 123 M CA 1.293 56.612 55.300 0.033 0.000 1.122 123 M CB -0.818 31.791 32.600 0.016 0.000 1.365 123 M HN 0.032 nan 8.290 nan 0.000 0.411 124 R N 0.200 120.611 120.500 -0.149 0.000 2.075 124 R HA -0.134 4.388 4.340 0.303 0.000 0.232 124 R C 2.406 178.645 176.300 -0.102 0.000 1.126 124 R CA 1.448 57.433 56.100 -0.192 0.000 0.963 124 R CB -0.154 29.802 30.300 -0.573 0.000 0.858 124 R HN 0.252 nan 8.270 nan 0.000 0.435 125 R N -0.359 120.071 120.500 -0.118 0.000 2.073 125 R HA -0.187 4.334 4.340 0.303 0.000 0.234 125 R C 2.177 178.496 176.300 0.033 0.000 1.134 125 R CA 1.911 57.979 56.100 -0.053 0.000 0.952 125 R CB -0.491 29.781 30.300 -0.046 0.000 0.850 125 R HN 0.297 nan 8.270 nan 0.000 0.433 126 F N 1.033 120.990 119.950 0.012 0.000 2.126 126 F HA -0.191 4.517 4.527 0.303 0.000 0.299 126 F C 2.165 177.997 175.800 0.054 0.000 1.096 126 F CA 1.969 59.993 58.000 0.040 0.000 1.255 126 F CB -0.222 38.880 39.000 0.169 0.000 0.997 126 F HN -0.015 nan 8.300 nan 0.000 0.479 127 S N 0.976 116.726 115.700 0.084 0.000 2.383 127 S HA -0.128 4.523 4.470 0.303 0.000 0.227 127 S C 2.050 176.634 174.600 -0.028 0.000 1.026 127 S CA 1.392 59.663 58.200 0.120 0.000 0.981 127 S CB -0.499 62.869 63.200 0.281 0.000 0.818 127 S HN 0.385 nan 8.310 nan 0.000 0.472 128 L N 0.357 121.550 121.223 -0.051 0.000 2.056 128 L HA -0.071 4.450 4.340 0.303 0.000 0.207 128 L C 2.511 179.320 176.870 -0.101 0.000 1.078 128 L CA 1.087 55.888 54.840 -0.065 0.000 0.749 128 L CB -0.363 41.662 42.059 -0.058 0.000 0.901 128 L HN 0.345 nan 8.230 nan 0.000 0.433 129 M N -0.734 118.776 119.600 -0.151 0.000 2.200 129 M HA -0.116 4.545 4.480 0.303 0.000 0.265 129 M C 2.052 178.222 176.300 -0.216 0.000 1.066 129 M CA 1.903 57.104 55.300 -0.165 0.000 1.127 129 M CB -0.410 32.090 32.600 -0.167 0.000 1.379 129 M HN -0.004 nan 8.290 nan 0.000 0.420 130 T N 0.355 114.693 114.554 -0.360 0.000 2.896 130 T HA 0.095 4.627 4.350 0.303 0.000 0.263 130 T C 1.346 175.978 174.700 -0.114 0.000 1.050 130 T CA 0.914 62.806 62.100 -0.346 0.000 1.140 130 T CB -0.207 68.219 68.868 -0.738 0.000 0.877 130 T HN 0.345 nan 8.240 nan 0.000 0.457 131 L N 1.246 122.429 121.223 -0.066 0.000 2.672 131 L HA 0.226 4.748 4.340 0.303 0.000 0.236 131 L C 0.785 177.621 176.870 -0.056 0.000 1.186 131 L CA -0.130 54.691 54.840 -0.031 0.000 0.977 131 L CB -0.280 41.766 42.059 -0.021 0.000 1.203 131 L HN 0.029 nan 8.230 nan 0.000 0.448 132 R N -0.109 120.358 120.500 -0.054 0.000 2.615 132 R HA 0.015 4.537 4.340 0.303 0.000 0.270 132 R C 1.234 177.508 176.300 -0.044 0.000 1.081 132 R CA -0.304 55.773 56.100 -0.037 0.000 1.154 132 R CB 0.374 30.667 30.300 -0.011 0.000 1.063 132 R HN -0.064 nan 8.270 nan 0.000 0.519 133 N N 0.840 119.511 118.700 -0.048 0.000 2.091 133 N HA -0.202 4.719 4.740 0.303 0.000 0.193 133 N C 0.156 175.502 175.510 -0.272 0.000 1.021 133 N CA 1.773 54.733 53.050 -0.151 0.000 0.862 133 N CB 0.045 38.463 38.487 -0.115 0.000 1.018 133 N HN 0.492 nan 8.380 nan 0.000 0.429 134 F N -1.171 118.762 119.950 -0.028 0.000 2.772 134 F HA 0.435 5.144 4.527 0.303 0.000 0.302 134 F C 1.768 177.555 175.800 -0.022 0.000 1.136 134 F CA -0.349 57.640 58.000 -0.019 0.000 1.322 134 F CB 0.436 39.425 39.000 -0.019 0.000 0.967 134 F HN 0.018 nan 8.300 nan 0.000 0.513 135 G N -0.104 108.741 108.800 0.074 0.000 2.598 135 G HA2 -0.068 4.073 3.960 0.303 0.000 0.215 135 G HA3 -0.068 4.073 3.960 0.303 0.000 0.215 135 G C 0.895 175.807 174.900 0.020 0.000 1.131 135 G CA 0.294 45.408 45.100 0.023 0.000 0.785 135 G HN 0.301 nan 8.290 nan 0.000 0.539 136 M N 0.676 120.305 119.600 0.048 0.000 3.101 136 M HA 0.435 5.097 4.480 0.303 0.000 0.307 136 M C 0.461 176.815 176.300 0.090 0.000 1.315 136 M CA 0.210 55.549 55.300 0.065 0.000 0.734 136 M CB 1.492 34.142 32.600 0.083 0.000 1.392 136 M HN 0.226 nan 8.290 nan 0.000 0.496 137 G N 0.679 109.541 108.800 0.103 0.000 2.610 137 G HA2 -0.185 3.956 3.960 0.303 0.000 0.304 137 G HA3 -0.185 3.956 3.960 0.303 0.000 0.304 137 G C 0.028 175.041 174.900 0.189 0.000 1.309 137 G CA -0.653 44.515 45.100 0.115 0.000 0.906 137 G HN 0.463 nan 8.290 nan 0.000 0.521 138 K N -0.121 120.379 120.400 0.167 0.000 2.147 138 K HA -0.079 4.423 4.320 0.303 0.000 0.205 138 K C 1.674 178.418 176.600 0.240 0.000 1.049 138 K CA 1.140 57.560 56.287 0.221 0.000 0.936 138 K CB 0.043 32.623 32.500 0.132 0.000 0.722 138 K HN 0.430 nan 8.250 nan 0.000 0.446 139 R N 2.468 123.053 120.500 0.142 0.000 2.248 139 R HA 0.015 4.537 4.340 0.303 0.000 0.337 139 R C -0.292 175.956 176.300 -0.086 0.000 1.085 139 R CA -0.197 55.938 56.100 0.058 0.000 0.934 139 R CB 0.455 30.817 30.300 0.103 0.000 1.034 139 R HN 0.074 nan 8.270 nan 0.000 0.465 140 S N 3.568 119.073 115.700 -0.325 0.000 2.589 140 S HA 0.070 4.721 4.470 0.303 0.000 0.265 140 S C 1.614 175.996 174.600 -0.363 0.000 1.342 140 S CA -0.700 57.085 58.200 -0.691 0.000 1.005 140 S CB 0.734 63.115 63.200 -1.365 0.000 0.909 140 S HN 0.645 nan 8.310 nan 0.000 0.555 141 I N 0.626 120.994 120.570 -0.338 0.000 2.286 141 I HA -0.161 4.191 4.170 0.303 0.000 0.248 141 I C 2.818 178.817 176.117 -0.198 0.000 1.115 141 I CA 1.738 62.913 61.300 -0.208 0.000 1.392 141 I CB -0.495 37.401 38.000 -0.175 0.000 1.065 141 I HN 0.904 nan 8.210 nan 0.000 0.418 142 E N 1.350 121.407 120.200 -0.238 0.000 2.085 142 E HA -0.272 4.259 4.350 0.303 0.000 0.194 142 E C 1.607 178.127 176.600 -0.134 0.000 0.994 142 E CA 1.688 57.986 56.400 -0.170 0.000 0.801 142 E CB 0.063 29.671 29.700 -0.153 0.000 0.743 142 E HN 0.416 nan 8.360 nan 0.000 0.453 143 D N 0.276 120.586 120.400 -0.150 0.000 2.123 143 D HA -0.162 4.660 4.640 0.303 0.000 0.196 143 D C 2.107 178.359 176.300 -0.080 0.000 0.992 143 D CA 1.009 54.954 54.000 -0.091 0.000 0.833 143 D CB -0.238 40.512 40.800 -0.082 0.000 0.954 143 D HN 0.252 nan 8.370 nan 0.000 0.455 144 R N 0.246 120.683 120.500 -0.104 0.000 2.081 144 R HA 0.002 4.524 4.340 0.303 0.000 0.235 144 R C 2.586 178.855 176.300 -0.051 0.000 1.131 144 R CA 0.680 56.726 56.100 -0.089 0.000 0.960 144 R CB -0.235 30.002 30.300 -0.106 0.000 0.856 144 R HN 0.242 nan 8.270 nan 0.000 0.436 145 I N 0.895 121.418 120.570 -0.078 0.000 2.315 145 I HA -0.250 4.102 4.170 0.303 0.000 0.248 145 I C 2.346 178.434 176.117 -0.047 0.000 1.117 145 I CA 1.278 62.520 61.300 -0.097 0.000 1.404 145 I CB -0.244 37.621 38.000 -0.225 0.000 1.071 145 I HN 0.224 nan 8.210 nan 0.000 0.419 146 Q N 0.424 120.199 119.800 -0.042 0.000 2.084 146 Q HA -0.266 4.256 4.340 0.303 0.000 0.202 146 Q C 2.169 178.194 176.000 0.041 0.000 0.978 146 Q CA 1.669 57.473 55.803 0.001 0.000 0.844 146 Q CB -0.150 28.585 28.738 -0.005 0.000 0.898 146 Q HN 0.478 nan 8.270 nan 0.000 0.426 147 E N 0.702 120.914 120.200 0.020 0.000 2.077 147 E HA -0.261 4.270 4.350 0.303 0.000 0.193 147 E C 1.754 178.392 176.600 0.063 0.000 0.989 147 E CA 1.194 57.606 56.400 0.020 0.000 0.800 147 E CB 0.133 29.821 29.700 -0.020 0.000 0.746 147 E HN 0.162 nan 8.360 nan 0.000 0.452 148 E N 0.252 120.524 120.200 0.121 0.000 2.150 148 E HA -0.090 4.441 4.350 0.303 0.000 0.193 148 E C 1.664 178.460 176.600 0.327 0.000 0.985 148 E CA 1.202 57.734 56.400 0.220 0.000 0.814 148 E CB -0.231 29.662 29.700 0.322 0.000 0.752 148 E HN 0.351 nan 8.360 nan 0.000 0.466 149 A N 0.611 123.676 122.820 0.409 0.000 1.933 149 A HA -0.169 4.333 4.320 0.303 0.000 0.218 149 A C 2.130 179.840 177.584 0.210 0.000 1.175 149 A CA 1.487 53.781 52.037 0.428 0.000 0.628 149 A CB -0.367 18.815 19.000 0.304 0.000 0.814 149 A HN 0.175 nan 8.150 nan 0.000 0.444 150 R N -1.085 119.497 120.500 0.136 0.000 2.073 150 R HA -0.096 4.426 4.340 0.303 0.000 0.229 150 R C 2.208 178.548 176.300 0.067 0.000 1.120 150 R CA 1.463 57.613 56.100 0.083 0.000 0.967 150 R CB -0.705 29.624 30.300 0.048 0.000 0.862 150 R HN 0.587 nan 8.270 nan 0.000 0.436 151 C N 0.802 120.134 119.300 0.052 0.000 2.425 151 C HA -0.060 4.582 4.460 0.303 0.000 0.277 151 C C 2.559 177.605 174.990 0.092 0.000 1.280 151 C CA 0.204 59.216 59.018 -0.010 0.000 1.744 151 C CB -0.861 26.815 27.740 -0.107 0.000 1.989 151 C HN 0.437 nan 8.230 nan 0.000 0.491 152 L N 0.884 122.195 121.223 0.146 0.000 2.046 152 L HA -0.058 4.463 4.340 0.303 0.000 0.208 152 L C 2.458 179.366 176.870 0.064 0.000 1.077 152 L CA 1.901 56.799 54.840 0.096 0.000 0.747 152 L CB -0.782 41.199 42.059 -0.130 0.000 0.896 152 L HN 0.177 nan 8.230 nan 0.000 0.432 153 V N -0.156 119.829 119.914 0.118 0.000 2.343 153 V HA -0.252 4.050 4.120 0.303 0.000 0.247 153 V C 2.700 178.919 176.094 0.208 0.000 1.051 153 V CA 1.816 64.250 62.300 0.223 0.000 1.036 153 V CB -0.578 31.360 31.823 0.193 0.000 0.654 153 V HN 0.535 nan 8.190 nan 0.000 0.451 154 E N 0.589 120.861 120.200 0.121 0.000 2.051 154 E HA -0.236 4.295 4.350 0.303 0.000 0.192 154 E C 2.107 178.763 176.600 0.093 0.000 0.991 154 E CA 1.654 58.110 56.400 0.093 0.000 0.799 154 E CB -0.262 29.459 29.700 0.036 0.000 0.748 154 E HN 0.576 nan 8.360 nan 0.000 0.449 155 E N -0.486 119.776 120.200 0.104 0.000 2.204 155 E HA -0.030 4.502 4.350 0.303 0.000 0.194 155 E C 1.932 178.534 176.600 0.004 0.000 0.989 155 E CA 0.562 57.036 56.400 0.123 0.000 0.824 155 E CB -0.113 29.795 29.700 0.347 0.000 0.756 155 E HN 0.293 nan 8.360 nan 0.000 0.477 156 L N -0.214 120.944 121.223 -0.108 0.000 2.217 156 L HA -0.079 4.443 4.340 0.303 0.000 0.211 156 L C 2.316 179.095 176.870 -0.152 0.000 1.107 156 L CA 0.853 55.444 54.840 -0.415 0.000 0.783 156 L CB -0.174 41.338 42.059 -0.912 0.000 0.919 156 L HN 0.049 nan 8.230 nan 0.000 0.442 157 R N 0.159 120.750 120.500 0.152 0.000 2.115 157 R HA -0.111 4.411 4.340 0.303 0.000 0.230 157 R C 2.061 178.439 176.300 0.130 0.000 1.111 157 R CA 0.888 57.140 56.100 0.253 0.000 0.976 157 R CB -0.123 30.316 30.300 0.231 0.000 0.870 157 R HN 0.314 nan 8.270 nan 0.000 0.445 158 K N 0.198 120.646 120.400 0.080 0.000 2.442 158 K HA -0.072 4.430 4.320 0.303 0.000 0.198 158 K C 1.789 178.419 176.600 0.049 0.000 1.042 158 K CA 1.513 57.838 56.287 0.064 0.000 0.958 158 K CB -0.003 32.534 32.500 0.062 0.000 0.766 158 K HN 0.300 nan 8.250 nan 0.000 0.474 159 T N -1.141 113.431 114.554 0.029 0.000 3.085 159 T HA -0.049 4.483 4.350 0.303 0.000 0.263 159 T C 0.517 175.255 174.700 0.063 0.000 1.127 159 T CA 0.043 62.162 62.100 0.032 0.000 1.103 159 T CB -0.238 68.640 68.868 0.017 0.000 0.921 159 T HN 0.121 nan 8.240 nan 0.000 0.510 160 N N 1.566 120.317 118.700 0.085 0.000 2.714 160 N HA -0.248 4.674 4.740 0.303 0.000 0.252 160 N C 0.802 176.375 175.510 0.105 0.000 1.014 160 N CA 0.881 53.991 53.050 0.100 0.000 0.735 160 N CB -1.710 36.821 38.487 0.074 0.000 0.924 160 N HN 1.075 nan 8.380 nan 0.000 0.540 161 A N -2.099 120.801 122.820 0.133 0.000 2.790 161 A HA -0.288 4.214 4.320 0.303 0.000 0.277 161 A C 0.700 178.334 177.584 0.083 0.000 1.435 161 A CA 1.609 53.722 52.037 0.127 0.000 0.877 161 A CB -1.616 17.460 19.000 0.127 0.000 1.007 161 A HN 0.490 nan 8.150 nan 0.000 0.613 162 S N -0.013 115.732 115.700 0.075 0.000 2.654 162 S HA 0.609 5.261 4.470 0.303 0.000 0.283 162 S C -2.375 172.252 174.600 0.044 0.000 1.180 162 S CA -1.099 57.130 58.200 0.048 0.000 1.021 162 S CB 0.986 64.209 63.200 0.038 0.000 1.018 162 S HN 0.293 nan 8.310 nan 0.000 0.532 163 P HA 0.143 nan 4.420 nan 0.000 0.264 163 P C -0.759 176.547 177.300 0.010 0.000 1.193 163 P CA -0.068 63.035 63.100 0.005 0.000 0.763 163 P CB -0.049 31.648 31.700 -0.006 0.000 0.810 164 C N 1.722 121.029 119.300 0.011 0.000 3.170 164 C HA 0.584 5.225 4.460 0.303 0.000 0.319 164 C C -1.083 173.883 174.990 -0.040 0.000 1.260 164 C CA -0.892 58.131 59.018 0.008 0.000 1.374 164 C CB 1.884 29.659 27.740 0.058 0.000 1.739 164 C HN 0.445 nan 8.230 nan 0.000 0.479 165 D N 3.137 123.490 120.400 -0.078 0.000 2.313 165 D HA 0.388 5.210 4.640 0.303 0.000 0.239 165 D C -1.212 175.018 176.300 -0.116 0.000 1.142 165 D CA -1.453 52.445 54.000 -0.169 0.000 0.847 165 D CB 1.809 42.522 40.800 -0.146 0.000 1.082 165 D HN 0.609 nan 8.370 nan 0.000 0.480 166 P HA -0.013 nan 4.420 nan 0.000 0.245 166 P C 1.074 178.312 177.300 -0.103 0.000 1.212 166 P CA 0.155 63.219 63.100 -0.060 0.000 0.774 166 P CB 0.389 32.123 31.700 0.057 0.000 0.999 167 T N 0.285 114.759 114.554 -0.133 0.000 2.624 167 T HA -0.213 4.319 4.350 0.303 0.000 0.268 167 T C 1.358 175.995 174.700 -0.104 0.000 1.041 167 T CA 1.536 63.566 62.100 -0.118 0.000 1.159 167 T CB -0.941 67.856 68.868 -0.119 0.000 0.863 167 T HN 0.088 nan 8.240 nan 0.000 0.434 168 F N 1.215 121.049 119.950 -0.194 0.000 2.051 168 F HA -0.007 4.701 4.527 0.302 0.000 0.296 168 F C 2.179 177.825 175.800 -0.255 0.000 1.122 168 F CA 0.976 58.852 58.000 -0.206 0.000 1.201 168 F CB -0.553 38.348 39.000 -0.165 0.000 0.978 168 F HN 0.076 nan 8.300 nan 0.000 0.472 169 I N -0.299 120.053 120.570 -0.364 0.000 2.286 169 I HA -0.266 4.086 4.170 0.303 0.000 0.248 169 I C 1.838 177.609 176.117 -0.577 0.000 1.115 169 I CA 0.970 61.904 61.300 -0.611 0.000 1.392 169 I CB -0.181 37.597 38.000 -0.370 0.000 1.065 169 I HN 0.173 nan 8.210 nan 0.000 0.418 170 L N 0.697 121.698 121.223 -0.371 0.000 2.376 170 L HA -0.013 4.509 4.340 0.303 0.000 0.219 170 L C 2.315 179.018 176.870 -0.279 0.000 1.133 170 L CA 1.620 56.286 54.840 -0.291 0.000 0.816 170 L CB -1.519 40.451 42.059 -0.147 0.000 0.933 170 L HN 0.281 nan 8.230 nan 0.000 0.449 171 G N -2.496 106.097 108.800 -0.346 0.000 2.492 171 G HA2 -0.125 4.017 3.960 0.303 0.000 0.214 171 G HA3 -0.125 4.017 3.960 0.303 0.000 0.214 171 G C 1.633 176.337 174.900 -0.325 0.000 1.147 171 G CA 0.613 45.534 45.100 -0.298 0.000 0.809 171 G HN 0.400 nan 8.290 nan 0.000 0.533 172 C N 1.141 120.126 119.300 -0.525 0.000 2.432 172 C HA 0.160 4.801 4.460 0.303 0.000 0.277 172 C C 3.500 178.456 174.990 -0.057 0.000 1.249 172 C CA 0.952 59.752 59.018 -0.363 0.000 1.725 172 C CB -0.866 26.376 27.740 -0.830 0.000 2.028 172 C HN 0.547 nan 8.230 nan 0.000 0.477 173 A N 1.744 124.400 122.820 -0.272 0.000 1.873 173 A HA -0.149 4.353 4.320 0.303 0.000 0.218 173 A C 0.196 177.834 177.584 0.090 0.000 1.193 173 A CA 2.226 54.166 52.037 -0.161 0.000 0.629 173 A CB -1.962 16.616 19.000 -0.704 0.000 0.826 173 A HN 0.446 nan 8.150 nan 0.000 0.447 174 P HA -0.119 nan 4.420 nan 0.000 0.216 174 P C 1.874 179.276 177.300 0.169 0.000 1.153 174 P CA 1.293 64.505 63.100 0.186 0.000 0.848 174 P CB -0.250 31.519 31.700 0.115 0.000 0.787 175 C N -0.766 118.646 119.300 0.186 0.000 2.429 175 C HA -0.075 4.567 4.460 0.303 0.000 0.277 175 C C 2.548 177.837 174.990 0.499 0.000 1.262 175 C CA 1.130 60.345 59.018 0.329 0.000 1.733 175 C CB -2.095 25.785 27.740 0.235 0.000 2.010 175 C HN 0.175 nan 8.230 nan 0.000 0.483 176 N N 0.442 119.439 118.700 0.496 0.000 2.244 176 N HA -0.075 4.846 4.740 0.303 0.000 0.183 176 N C 1.707 177.345 175.510 0.215 0.000 1.016 176 N CA 1.350 54.618 53.050 0.364 0.000 0.866 176 N CB -0.328 38.309 38.487 0.250 0.000 0.980 176 N HN 0.426 nan 8.380 nan 0.000 0.430 177 V N 1.293 121.320 119.914 0.188 0.000 2.343 177 V HA -0.180 4.122 4.120 0.303 0.000 0.247 177 V C 2.207 178.287 176.094 -0.024 0.000 1.051 177 V CA 1.196 63.551 62.300 0.092 0.000 1.036 177 V CB -0.310 31.583 31.823 0.117 0.000 0.654 177 V HN 0.247 nan 8.190 nan 0.000 0.451 178 I N -0.916 119.600 120.570 -0.090 0.000 2.315 178 I HA -0.248 4.104 4.170 0.303 0.000 0.248 178 I C 2.539 178.426 176.117 -0.383 0.000 1.117 178 I CA 1.210 62.278 61.300 -0.387 0.000 1.404 178 I CB -0.444 37.106 38.000 -0.749 0.000 1.071 178 I HN 0.350 nan 8.210 nan 0.000 0.419 179 C N -0.420 118.897 119.300 0.028 0.000 2.429 179 C HA -0.170 4.472 4.460 0.303 0.000 0.277 179 C C 3.306 178.379 174.990 0.138 0.000 1.262 179 C CA 1.489 60.704 59.018 0.329 0.000 1.733 179 C CB -0.864 27.320 27.740 0.740 0.000 2.010 179 C HN 0.524 nan 8.230 nan 0.000 0.483 180 S N 0.537 116.267 115.700 0.050 0.000 2.368 180 S HA -0.141 4.510 4.470 0.303 0.000 0.225 180 S C 1.894 176.478 174.600 -0.027 0.000 1.030 180 S CA 1.882 60.070 58.200 -0.020 0.000 0.999 180 S CB -0.256 62.907 63.200 -0.062 0.000 0.844 180 S HN 0.576 nan 8.310 nan 0.000 0.459 181 V N -0.640 119.230 119.914 -0.073 0.000 2.951 181 V HA 0.108 4.410 4.120 0.303 0.000 0.255 181 V C 1.849 177.929 176.094 -0.023 0.000 1.088 181 V CA 0.844 63.113 62.300 -0.051 0.000 1.109 181 V CB -0.588 31.175 31.823 -0.099 0.000 0.724 181 V HN 0.419 nan 8.190 nan 0.000 0.471 182 I N -0.395 120.067 120.570 -0.179 0.000 2.556 182 I HA 0.179 4.531 4.170 0.303 0.000 0.251 182 I C 2.248 178.326 176.117 -0.064 0.000 1.105 182 I CA 1.554 62.702 61.300 -0.253 0.000 1.436 182 I CB -0.897 36.645 38.000 -0.763 0.000 1.139 182 I HN 0.329 nan 8.210 nan 0.000 0.438 183 F N -0.740 119.361 119.950 0.252 0.000 2.720 183 F HA 0.168 4.876 4.527 0.303 0.000 0.301 183 F C 0.969 177.031 175.800 0.436 0.000 1.103 183 F CA -0.094 58.107 58.000 0.335 0.000 1.291 183 F CB -0.129 39.081 39.000 0.350 0.000 1.086 183 F HN 0.142 nan 8.300 nan 0.000 0.592 184 H N 1.096 120.352 119.070 0.311 0.000 2.826 184 H HA -0.243 4.495 4.556 0.303 0.000 0.306 184 H C -0.830 174.563 175.328 0.110 0.000 1.235 184 H CA 0.205 56.357 56.048 0.174 0.000 1.150 184 H CB -1.384 28.477 29.762 0.164 0.000 1.409 184 H HN 0.420 nan 8.280 nan 0.000 0.420 185 N N -0.326 118.421 118.700 0.078 0.000 2.504 185 N HA 0.430 5.352 4.740 0.303 0.000 0.268 185 N C -1.274 174.046 175.510 -0.318 0.000 1.184 185 N CA -0.550 52.419 53.050 -0.135 0.000 0.875 185 N CB 1.169 39.580 38.487 -0.126 0.000 1.630 185 N HN 0.508 nan 8.380 nan 0.000 0.486 186 R N 0.725 120.920 120.500 -0.509 0.000 2.854 186 R HA 0.691 5.212 4.340 0.303 0.000 0.271 186 R C -1.356 174.439 176.300 -0.842 0.000 0.994 186 R CA -0.644 55.145 56.100 -0.518 0.000 0.945 186 R CB 1.219 31.371 30.300 -0.247 0.000 1.194 186 R HN 0.239 nan 8.270 nan 0.000 0.476 187 F N -0.171 119.549 119.950 -0.383 0.000 2.538 187 F HA 0.287 4.995 4.527 0.303 0.000 0.325 187 F C 0.229 175.805 175.800 -0.373 0.000 1.066 187 F CA -0.932 56.824 58.000 -0.408 0.000 0.946 187 F CB 1.728 40.409 39.000 -0.533 0.000 1.199 187 F HN 0.636 nan 8.300 nan 0.000 0.473 188 D N 0.383 120.790 120.400 0.011 0.000 2.423 188 D HA -0.017 4.805 4.640 0.303 0.000 0.238 188 D C 0.474 176.907 176.300 0.222 0.000 1.142 188 D CA 0.379 54.367 54.000 -0.019 0.000 0.884 188 D CB 0.486 41.311 40.800 0.041 0.000 1.199 188 D HN 0.549 nan 8.370 nan 0.000 0.438 189 Y N 0.989 121.403 120.300 0.189 0.000 2.680 189 Y HA -0.035 4.696 4.550 0.303 0.000 0.303 189 Y C 1.466 177.613 175.900 0.411 0.000 1.166 189 Y CA 0.015 58.309 58.100 0.324 0.000 1.344 189 Y CB 0.194 38.799 38.460 0.241 0.000 1.002 189 Y HN 0.270 nan 8.280 nan 0.000 0.537 190 K N -0.275 120.370 120.400 0.408 0.000 2.402 190 K HA 0.006 4.508 4.320 0.303 0.000 0.204 190 K C -0.062 176.692 176.600 0.256 0.000 1.056 190 K CA -0.151 56.310 56.287 0.290 0.000 1.069 190 K CB 0.454 33.061 32.500 0.178 0.000 0.888 190 K HN 0.073 nan 8.250 nan 0.000 0.546 191 D N 2.287 122.880 120.400 0.322 0.000 2.434 191 D HA -0.066 4.756 4.640 0.303 0.000 0.252 191 D C 0.700 177.158 176.300 0.263 0.000 1.185 191 D CA 0.470 54.642 54.000 0.287 0.000 0.886 191 D CB 1.026 42.035 40.800 0.349 0.000 1.148 191 D HN 0.068 nan 8.370 nan 0.000 0.483 192 E N 3.891 124.195 120.200 0.175 0.000 2.023 192 E HA -0.211 4.321 4.350 0.303 0.000 0.196 192 E C 1.640 178.322 176.600 0.137 0.000 1.003 192 E CA 1.221 57.697 56.400 0.126 0.000 0.809 192 E CB 0.007 29.760 29.700 0.089 0.000 0.755 192 E HN 0.657 nan 8.360 nan 0.000 0.449 193 E N 0.242 120.550 120.200 0.181 0.000 2.110 193 E HA -0.161 4.370 4.350 0.303 0.000 0.193 193 E C 2.094 178.835 176.600 0.235 0.000 0.988 193 E CA 0.546 57.121 56.400 0.292 0.000 0.804 193 E CB -0.575 29.322 29.700 0.328 0.000 0.745 193 E HN 0.303 nan 8.360 nan 0.000 0.458 194 F N 1.643 121.571 119.950 -0.036 0.000 2.113 194 F HA -0.150 4.559 4.527 0.303 0.000 0.297 194 F C 2.252 178.026 175.800 -0.044 0.000 1.103 194 F CA 0.964 58.877 58.000 -0.145 0.000 1.248 194 F CB 0.004 38.994 39.000 -0.017 0.000 0.999 194 F HN -0.103 nan 8.300 nan 0.000 0.475 195 L N 0.271 121.504 121.223 0.018 0.000 2.046 195 L HA -0.249 4.273 4.340 0.303 0.000 0.208 195 L C 2.491 179.298 176.870 -0.106 0.000 1.077 195 L CA 1.656 56.473 54.840 -0.040 0.000 0.747 195 L CB -0.870 41.264 42.059 0.126 0.000 0.896 195 L HN 0.156 nan 8.230 nan 0.000 0.432 196 K N 0.285 120.646 120.400 -0.066 0.000 2.032 196 K HA -0.249 4.253 4.320 0.303 0.000 0.209 196 K C 2.137 178.676 176.600 -0.101 0.000 1.048 196 K CA 1.470 57.674 56.287 -0.139 0.000 0.927 196 K CB -0.171 32.217 32.500 -0.187 0.000 0.712 196 K HN 0.045 nan 8.250 nan 0.000 0.441 197 L N 1.142 122.324 121.223 -0.069 0.000 2.012 197 L HA -0.200 4.322 4.340 0.303 0.000 0.210 197 L C 2.096 178.797 176.870 -0.280 0.000 1.073 197 L CA 1.824 56.513 54.840 -0.252 0.000 0.748 197 L CB -0.311 41.256 42.059 -0.820 0.000 0.891 197 L HN 0.277 nan 8.230 nan 0.000 0.431 198 M N -1.181 118.197 119.600 -0.370 0.000 2.229 198 M HA -0.178 4.484 4.480 0.303 0.000 0.264 198 M C 2.070 178.303 176.300 -0.112 0.000 1.063 198 M CA 1.617 56.743 55.300 -0.291 0.000 1.114 198 M CB -0.361 31.982 32.600 -0.428 0.000 1.387 198 M HN 0.331 nan 8.290 nan 0.000 0.420 199 E N -0.421 119.723 120.200 -0.094 0.000 2.152 199 E HA -0.088 4.443 4.350 0.303 0.000 0.192 199 E C 2.020 178.602 176.600 -0.029 0.000 0.983 199 E CA 1.047 57.433 56.400 -0.023 0.000 0.818 199 E CB 0.081 29.748 29.700 -0.056 0.000 0.758 199 E HN 0.371 nan 8.360 nan 0.000 0.467 200 S N 0.714 116.380 115.700 -0.056 0.000 2.414 200 S HA 0.010 4.662 4.470 0.303 0.000 0.227 200 S C 1.945 176.542 174.600 -0.006 0.000 1.022 200 S CA 0.360 58.547 58.200 -0.021 0.000 0.958 200 S CB 0.056 63.313 63.200 0.095 0.000 0.797 200 S HN 0.151 nan 8.310 nan 0.000 0.493 201 L N 0.692 121.901 121.223 -0.023 0.000 2.005 201 L HA -0.119 4.403 4.340 0.303 0.000 0.207 201 L C 2.566 179.467 176.870 0.051 0.000 1.072 201 L CA 1.508 56.345 54.840 -0.006 0.000 0.744 201 L CB -0.589 41.448 42.059 -0.036 0.000 0.895 201 L HN 0.472 nan 8.230 nan 0.000 0.433 202 H N 0.026 119.069 119.070 -0.044 0.000 2.290 202 H HA -0.270 4.468 4.556 0.303 0.000 0.298 202 H C 2.212 177.536 175.328 -0.006 0.000 1.087 202 H CA 2.184 58.218 56.048 -0.022 0.000 1.291 202 H CB 0.193 29.935 29.762 -0.034 0.000 1.369 202 H HN 0.390 nan 8.280 nan 0.000 0.492 203 E N 0.325 120.435 120.200 -0.150 0.000 2.070 203 E HA -0.268 4.263 4.350 0.303 0.000 0.197 203 E C 2.154 178.682 176.600 -0.120 0.000 1.004 203 E CA 1.702 57.989 56.400 -0.188 0.000 0.805 203 E CB -0.213 29.430 29.700 -0.095 0.000 0.744 203 E HN 0.451 nan 8.360 nan 0.000 0.451 204 N N -0.468 118.196 118.700 -0.059 0.000 2.120 204 N HA -0.161 4.761 4.740 0.303 0.000 0.188 204 N C 1.800 177.306 175.510 -0.006 0.000 1.024 204 N CA 1.295 54.327 53.050 -0.030 0.000 0.852 204 N CB -0.037 38.443 38.487 -0.011 0.000 1.003 204 N HN 0.129 nan 8.380 nan 0.000 0.424 205 V N 0.010 119.930 119.914 0.011 0.000 2.667 205 V HA -0.087 4.215 4.120 0.303 0.000 0.252 205 V C 1.987 178.116 176.094 0.059 0.000 1.065 205 V CA 1.597 63.937 62.300 0.066 0.000 1.083 205 V CB -0.323 31.561 31.823 0.101 0.000 0.692 205 V HN 0.364 nan 8.190 nan 0.000 0.468 206 E N -0.165 120.005 120.200 -0.051 0.000 2.028 206 E HA -0.155 4.377 4.350 0.303 0.000 0.191 206 E C 2.193 178.793 176.600 -0.000 0.000 0.988 206 E CA 1.703 58.063 56.400 -0.067 0.000 0.799 206 E CB -0.228 29.325 29.700 -0.245 0.000 0.755 206 E HN 0.594 nan 8.360 nan 0.000 0.447 207 L N 0.373 121.585 121.223 -0.018 0.000 1.990 207 L HA -0.181 4.341 4.340 0.303 0.000 0.213 207 L C 1.395 178.306 176.870 0.069 0.000 1.072 207 L CA 0.956 55.806 54.840 0.017 0.000 0.755 207 L CB -0.434 41.620 42.059 -0.008 0.000 0.889 207 L HN 0.247 nan 8.230 nan 0.000 0.432 208 L N 0.943 122.205 121.223 0.066 0.000 2.648 208 L HA 0.261 4.783 4.340 0.303 0.000 0.238 208 L C 0.358 177.393 176.870 0.275 0.000 1.316 208 L CA -0.465 54.444 54.840 0.115 0.000 1.241 208 L CB -0.311 41.762 42.059 0.023 0.000 1.499 208 L HN 0.069 nan 8.230 nan 0.000 0.411 209 G N -0.571 108.380 108.800 0.251 0.000 2.609 209 G HA2 0.564 4.706 3.960 0.303 0.000 0.308 209 G HA3 0.564 4.706 3.960 0.303 0.000 0.308 209 G C -0.944 174.013 174.900 0.095 0.000 1.369 209 G CA -0.278 44.952 45.100 0.215 0.000 0.958 209 G HN 0.042 nan 8.290 nan 0.000 0.499 210 T N 3.116 117.566 114.554 -0.173 0.000 3.401 210 T HA 0.427 4.959 4.350 0.303 0.000 0.405 210 T C -2.213 172.056 174.700 -0.718 0.000 1.688 210 T CA -0.521 61.447 62.100 -0.220 0.000 1.143 210 T CB 2.241 71.117 68.868 0.013 0.000 1.526 210 T HN 0.232 nan 8.240 nan 0.000 0.472 211 P HA -0.009 nan 4.420 nan 0.000 0.215 211 P C 1.632 178.551 177.300 -0.635 0.000 1.157 211 P CA 0.970 63.568 63.100 -0.836 0.000 0.859 211 P CB -0.083 31.042 31.700 -0.959 0.000 0.786 212 W N -0.245 120.918 121.300 -0.228 0.000 2.302 212 W HA -0.168 4.681 4.660 0.317 0.000 0.320 212 W C 2.070 178.525 176.519 -0.107 0.000 1.241 212 W CA 0.744 58.008 57.345 -0.135 0.000 1.264 212 W CB -1.574 27.809 29.460 -0.128 0.000 1.154 212 W HN -0.056 nan 8.180 nan 0.000 0.483 213 L N -0.798 120.470 121.223 0.075 0.000 3.888 213 L HA -0.462 4.060 4.340 0.303 0.000 0.362 213 L C 1.814 178.769 176.870 0.141 0.000 0.963 213 L CA 2.875 57.801 54.840 0.145 0.000 2.926 213 L CB -1.698 40.541 42.059 0.299 0.000 0.851 213 L HN 0.051 nan 8.230 nan 0.000 0.728 214 Q N -0.590 119.286 119.800 0.127 0.000 2.297 214 Q HA -0.072 4.450 4.340 0.303 0.000 0.208 214 Q C 2.005 178.032 176.000 0.046 0.000 0.981 214 Q CA 1.762 57.617 55.803 0.087 0.000 0.876 214 Q CB -0.246 28.539 28.738 0.079 0.000 0.921 214 Q HN 0.679 nan 8.270 nan 0.000 0.446 215 V N -0.350 119.563 119.914 -0.002 0.000 2.255 215 V HA -0.296 4.006 4.120 0.303 0.000 0.247 215 V C 1.329 177.406 176.094 -0.027 0.000 1.051 215 V CA 1.947 64.210 62.300 -0.062 0.000 1.018 215 V CB -0.720 30.991 31.823 -0.186 0.000 0.641 215 V HN 0.459 nan 8.190 nan 0.000 0.445 216 Y N -0.044 120.306 120.300 0.083 0.000 2.716 216 Y HA -0.084 4.649 4.550 0.306 0.000 0.302 216 Y C 2.018 177.927 175.900 0.015 0.000 1.160 216 Y CA 1.112 59.250 58.100 0.064 0.000 1.362 216 Y CB -0.601 37.906 38.460 0.077 0.000 0.988 216 Y HN 0.341 nan 8.280 nan 0.000 0.546 217 N N -0.181 118.586 118.700 0.112 0.000 2.279 217 N HA 0.003 4.924 4.740 0.303 0.000 0.226 217 N C 0.127 175.588 175.510 -0.082 0.000 1.126 217 N CA 0.046 53.110 53.050 0.024 0.000 0.846 217 N CB 0.172 38.671 38.487 0.021 0.000 1.050 217 N HN 0.338 nan 8.380 nan 0.000 0.502 218 N N -0.364 118.248 118.700 -0.147 0.000 3.166 218 N HA 0.109 5.030 4.740 0.303 0.000 0.242 218 N C -0.818 174.327 175.510 -0.609 0.000 1.017 218 N CA 0.444 53.212 53.050 -0.470 0.000 1.113 218 N CB 0.056 38.132 38.487 -0.684 0.000 1.629 218 N HN 0.011 nan 8.380 nan 0.000 0.601 219 F N 2.048 122.004 119.950 0.011 0.000 2.291 219 F HA 0.450 5.165 4.527 0.313 0.000 0.368 219 F C -1.615 174.201 175.800 0.027 0.000 1.085 219 F CA -1.822 56.182 58.000 0.007 0.000 1.165 219 F CB 1.521 40.511 39.000 -0.016 0.000 1.429 219 F HN 0.004 nan 8.300 nan 0.000 0.503 220 P HA -0.213 nan 4.420 nan 0.000 0.221 220 P C 1.538 178.902 177.300 0.107 0.000 1.145 220 P CA 1.286 64.438 63.100 0.087 0.000 0.795 220 P CB 0.299 32.025 31.700 0.042 0.000 0.775 221 A N -0.784 122.117 122.820 0.135 0.000 2.015 221 A HA -0.124 4.377 4.320 0.303 0.000 0.219 221 A C 2.085 179.778 177.584 0.182 0.000 1.163 221 A CA 1.113 53.235 52.037 0.142 0.000 0.646 221 A CB -1.425 17.633 19.000 0.098 0.000 0.806 221 A HN 0.149 nan 8.150 nan 0.000 0.448 222 L N -1.005 120.315 121.223 0.163 0.000 2.141 222 L HA -0.152 4.370 4.340 0.303 0.000 0.209 222 L C 2.258 179.287 176.870 0.264 0.000 1.094 222 L CA 0.490 55.458 54.840 0.214 0.000 0.763 222 L CB -0.521 41.670 42.059 0.220 0.000 0.908 222 L HN 0.294 nan 8.230 nan 0.000 0.437 223 L N -0.249 121.084 121.223 0.183 0.000 2.042 223 L HA -0.246 4.276 4.340 0.303 0.000 0.210 223 L C 2.133 179.047 176.870 0.074 0.000 1.076 223 L CA 1.705 56.609 54.840 0.106 0.000 0.749 223 L CB -0.749 41.288 42.059 -0.037 0.000 0.893 223 L HN 0.278 nan 8.230 nan 0.000 0.432 224 D N -2.173 118.266 120.400 0.064 0.000 2.234 224 D HA -0.148 4.674 4.640 0.303 0.000 0.205 224 D C 2.074 178.312 176.300 -0.102 0.000 0.962 224 D CA 0.939 54.934 54.000 -0.008 0.000 0.855 224 D CB -0.052 40.742 40.800 -0.009 0.000 0.951 224 D HN 0.330 nan 8.370 nan 0.000 0.500 225 Y N -0.446 119.723 120.300 -0.218 0.000 2.395 225 Y HA 0.004 4.743 4.550 0.316 0.000 0.293 225 Y C 0.575 175.959 175.900 -0.860 0.000 1.123 225 Y CA 0.714 58.480 58.100 -0.558 0.000 1.227 225 Y CB 0.208 38.256 38.460 -0.687 0.000 1.012 225 Y HN -0.182 nan 8.280 nan 0.000 0.552 226 F N 0.094 120.138 119.950 0.156 0.000 2.646 226 F HA 0.341 5.046 4.527 0.297 0.000 0.336 226 F C -1.956 173.901 175.800 0.096 0.000 1.437 226 F CA -2.526 55.540 58.000 0.110 0.000 1.142 226 F CB 0.764 39.836 39.000 0.121 0.000 1.530 226 F HN -0.167 nan 8.300 nan 0.000 0.591 227 P HA -0.018 nan 4.420 nan 0.000 0.229 227 P C 1.670 179.066 177.300 0.159 0.000 1.160 227 P CA 0.923 64.105 63.100 0.136 0.000 0.777 227 P CB 0.410 32.148 31.700 0.065 0.000 0.814 228 G N 2.281 111.174 108.800 0.154 0.000 2.476 228 G HA2 -0.277 3.864 3.960 0.303 0.000 0.218 228 G HA3 -0.277 3.864 3.960 0.303 0.000 0.218 228 G C 1.619 176.584 174.900 0.108 0.000 1.164 228 G CA 1.226 46.397 45.100 0.118 0.000 0.768 228 G HN 0.401 nan 8.290 nan 0.000 0.560 229 I N -2.175 118.481 120.570 0.142 0.000 2.286 229 I HA -0.155 4.197 4.170 0.303 0.000 0.248 229 I C 2.433 178.599 176.117 0.081 0.000 1.115 229 I CA 1.958 63.323 61.300 0.108 0.000 1.392 229 I CB -0.635 37.453 38.000 0.147 0.000 1.065 229 I HN 0.170 nan 8.210 nan 0.000 0.418 230 H N 1.729 120.807 119.070 0.013 0.000 2.544 230 H HA 0.019 4.758 4.556 0.304 0.000 0.269 230 H C 1.894 177.213 175.328 -0.016 0.000 0.970 230 H CA 0.858 56.889 56.048 -0.029 0.000 1.219 230 H CB 0.461 30.214 29.762 -0.015 0.000 1.421 230 H HN 0.247 nan 8.280 nan 0.000 0.555 231 K N 0.352 120.783 120.400 0.051 0.000 2.044 231 K HA 0.000 4.502 4.320 0.303 0.000 0.204 231 K C 1.979 178.551 176.600 -0.046 0.000 1.045 231 K CA 1.723 58.018 56.287 0.013 0.000 0.951 231 K CB -0.395 32.142 32.500 0.061 0.000 0.738 231 K HN 0.076 nan 8.250 nan 0.000 0.443 232 T N 1.979 116.512 114.554 -0.034 0.000 3.007 232 T HA -0.013 4.519 4.350 0.303 0.000 0.270 232 T C 1.584 176.250 174.700 -0.056 0.000 1.107 232 T CA 0.957 63.034 62.100 -0.038 0.000 1.118 232 T CB -0.206 68.645 68.868 -0.029 0.000 0.889 232 T HN 0.102 nan 8.240 nan 0.000 0.506 233 L N 0.387 121.553 121.223 -0.095 0.000 2.012 233 L HA -0.063 4.459 4.340 0.303 0.000 0.210 233 L C 2.451 179.268 176.870 -0.087 0.000 1.073 233 L CA 1.235 56.011 54.840 -0.106 0.000 0.748 233 L CB -0.740 41.210 42.059 -0.181 0.000 0.891 233 L HN 0.221 nan 8.230 nan 0.000 0.431 234 L N 0.059 121.217 121.223 -0.108 0.000 2.083 234 L HA -0.237 4.284 4.340 0.303 0.000 0.209 234 L C 2.816 179.673 176.870 -0.022 0.000 1.083 234 L CA 1.469 56.269 54.840 -0.066 0.000 0.752 234 L CB -0.208 41.812 42.059 -0.066 0.000 0.899 234 L HN 0.245 nan 8.230 nan 0.000 0.433 235 K N 0.073 120.462 120.400 -0.018 0.000 2.031 235 K HA -0.185 4.316 4.320 0.303 0.000 0.205 235 K C 1.748 178.372 176.600 0.040 0.000 1.049 235 K CA 1.833 58.125 56.287 0.008 0.000 0.939 235 K CB -0.144 32.353 32.500 -0.005 0.000 0.717 235 K HN 0.677 nan 8.250 nan 0.000 0.438 236 N N -0.550 118.164 118.700 0.023 0.000 2.305 236 N HA -0.040 4.881 4.740 0.303 0.000 0.179 236 N C 1.927 177.486 175.510 0.083 0.000 1.019 236 N CA 0.667 53.755 53.050 0.064 0.000 0.869 236 N CB -0.252 38.241 38.487 0.010 0.000 1.000 236 N HN 0.079 nan 8.380 nan 0.000 0.431 237 A N 0.719 123.554 122.820 0.026 0.000 2.076 237 A HA -0.183 4.318 4.320 0.303 0.000 0.220 237 A C 1.858 179.455 177.584 0.022 0.000 1.160 237 A CA 1.575 53.621 52.037 0.015 0.000 0.653 237 A CB -0.460 18.535 19.000 -0.009 0.000 0.801 237 A HN 0.362 nan 8.150 nan 0.000 0.455 238 D N -2.133 118.289 120.400 0.037 0.000 2.213 238 D HA -0.085 4.736 4.640 0.303 0.000 0.205 238 D C 1.558 177.891 176.300 0.054 0.000 0.961 238 D CA 0.786 54.808 54.000 0.036 0.000 0.853 238 D CB -0.185 40.637 40.800 0.036 0.000 0.967 238 D HN 0.590 nan 8.370 nan 0.000 0.496 239 Y N 0.986 121.281 120.300 -0.008 0.000 2.242 239 Y HA -0.122 4.609 4.550 0.302 0.000 0.291 239 Y C 2.178 178.091 175.900 0.022 0.000 1.137 239 Y CA 1.348 59.452 58.100 0.006 0.000 1.181 239 Y CB -0.075 38.376 38.460 -0.016 0.000 0.989 239 Y HN -0.096 nan 8.280 nan 0.000 0.527 240 I N 0.436 120.960 120.570 -0.077 0.000 2.113 240 I HA -0.338 4.013 4.170 0.303 0.000 0.238 240 I C 2.223 178.283 176.117 -0.095 0.000 1.070 240 I CA 1.813 63.021 61.300 -0.153 0.000 1.332 240 I CB -0.452 37.498 38.000 -0.084 0.000 1.044 240 I HN 0.143 nan 8.210 nan 0.000 0.402 241 K N 0.549 120.925 120.400 -0.040 0.000 2.152 241 K HA -0.244 4.257 4.320 0.303 0.000 0.206 241 K C 1.793 178.376 176.600 -0.028 0.000 1.048 241 K CA 1.992 58.272 56.287 -0.011 0.000 0.933 241 K CB -0.432 32.069 32.500 0.000 0.000 0.721 241 K HN 0.321 nan 8.250 nan 0.000 0.447 242 N N 0.536 119.193 118.700 -0.073 0.000 2.250 242 N HA -0.142 4.780 4.740 0.303 0.000 0.181 242 N C 1.586 177.003 175.510 -0.154 0.000 1.017 242 N CA 0.583 53.575 53.050 -0.097 0.000 0.866 242 N CB -0.138 38.298 38.487 -0.085 0.000 0.985 242 N HN 0.110 nan 8.380 nan 0.000 0.429 243 F N 0.885 120.582 119.950 -0.421 0.000 2.134 243 F HA 0.043 4.752 4.527 0.303 0.000 0.299 243 F C 1.777 177.415 175.800 -0.270 0.000 1.097 243 F CA 1.291 59.021 58.000 -0.450 0.000 1.264 243 F CB -0.136 38.493 39.000 -0.619 0.000 1.001 243 F HN 0.073 nan 8.300 nan 0.000 0.479 244 I N -0.690 119.954 120.570 0.123 0.000 2.163 244 I HA -0.299 4.052 4.170 0.303 0.000 0.240 244 I C 2.414 178.563 176.117 0.054 0.000 1.081 244 I CA 1.336 62.767 61.300 0.219 0.000 1.353 244 I CB -0.524 37.639 38.000 0.271 0.000 1.054 244 I HN 0.202 nan 8.210 nan 0.000 0.407 245 M N 1.107 120.710 119.600 0.004 0.000 2.106 245 M HA -0.277 4.385 4.480 0.303 0.000 0.259 245 M C 2.110 178.378 176.300 -0.053 0.000 1.068 245 M CA 1.860 57.150 55.300 -0.017 0.000 1.100 245 M CB -0.591 31.996 32.600 -0.022 0.000 1.351 245 M HN 0.183 nan 8.290 nan 0.000 0.404 246 E N -0.678 119.450 120.200 -0.121 0.000 2.085 246 E HA -0.265 4.267 4.350 0.303 0.000 0.194 246 E C 1.800 178.311 176.600 -0.148 0.000 0.994 246 E CA 1.494 57.801 56.400 -0.155 0.000 0.801 246 E CB 0.036 29.584 29.700 -0.254 0.000 0.743 246 E HN 0.366 nan 8.360 nan 0.000 0.453 247 K N -0.271 119.996 120.400 -0.221 0.000 2.103 247 K HA -0.056 4.445 4.320 0.303 0.000 0.204 247 K C 1.893 178.512 176.600 0.030 0.000 1.052 247 K CA 0.737 56.928 56.287 -0.161 0.000 0.945 247 K CB -0.184 32.026 32.500 -0.483 0.000 0.722 247 K HN 0.006 nan 8.250 nan 0.000 0.443 248 V N 1.549 121.466 119.914 0.005 0.000 2.332 248 V HA -0.287 4.015 4.120 0.303 0.000 0.248 248 V C 2.017 178.168 176.094 0.095 0.000 1.055 248 V CA 1.630 63.954 62.300 0.039 0.000 1.038 248 V CB -0.376 31.464 31.823 0.028 0.000 0.651 248 V HN 0.254 nan 8.190 nan 0.000 0.450 249 K N 0.115 120.548 120.400 0.055 0.000 2.097 249 K HA -0.180 4.322 4.320 0.303 0.000 0.206 249 K C 2.034 178.680 176.600 0.077 0.000 1.049 249 K CA 1.442 57.760 56.287 0.052 0.000 0.933 249 K CB -0.340 32.169 32.500 0.016 0.000 0.717 249 K HN 0.613 nan 8.250 nan 0.000 0.442 250 E N -0.313 119.947 120.200 0.100 0.000 2.106 250 E HA -0.151 4.381 4.350 0.303 0.000 0.192 250 E C 1.922 178.602 176.600 0.134 0.000 0.984 250 E CA 0.905 57.367 56.400 0.102 0.000 0.806 250 E CB -0.164 29.596 29.700 0.100 0.000 0.750 250 E HN 0.387 nan 8.360 nan 0.000 0.458 251 H N 0.675 119.777 119.070 0.053 0.000 2.423 251 H HA -0.026 4.712 4.556 0.303 0.000 0.297 251 H C 1.845 177.209 175.328 0.060 0.000 1.075 251 H CA 1.093 57.185 56.048 0.074 0.000 1.342 251 H CB 0.036 29.872 29.762 0.123 0.000 1.395 251 H HN 0.157 nan 8.280 nan 0.000 0.530 252 Q N 0.269 120.172 119.800 0.171 0.000 2.226 252 Q HA -0.108 4.414 4.340 0.303 0.000 0.204 252 Q C 1.622 177.660 176.000 0.063 0.000 0.975 252 Q CA 1.120 56.988 55.803 0.107 0.000 0.866 252 Q CB 0.107 28.898 28.738 0.089 0.000 0.915 252 Q HN 0.451 nan 8.270 nan 0.000 0.440 253 K N 0.015 120.444 120.400 0.048 0.000 2.296 253 K HA 0.025 4.527 4.320 0.303 0.000 0.200 253 K C 1.287 177.890 176.600 0.004 0.000 1.048 253 K CA 0.589 56.889 56.287 0.021 0.000 0.966 253 K CB 0.381 32.889 32.500 0.014 0.000 0.754 253 K HN 0.170 nan 8.250 nan 0.000 0.466 254 L N 1.147 122.365 121.223 -0.008 0.000 2.808 254 L HA 0.183 4.705 4.340 0.303 0.000 0.246 254 L C -0.002 176.852 176.870 -0.027 0.000 1.153 254 L CA -0.570 54.248 54.840 -0.036 0.000 0.956 254 L CB 0.283 42.289 42.059 -0.088 0.000 1.270 254 L HN 0.087 nan 8.230 nan 0.000 0.528 255 L N 1.399 122.628 121.223 0.010 0.000 2.540 255 L HA 0.064 4.586 4.340 0.303 0.000 0.276 255 L C -0.087 176.789 176.870 0.010 0.000 1.212 255 L CA 0.881 55.736 54.840 0.027 0.000 0.893 255 L CB 0.188 42.281 42.059 0.057 0.000 1.138 255 L HN -0.025 nan 8.230 nan 0.000 0.491 256 D N 3.462 123.865 120.400 0.006 0.000 2.454 256 D HA 0.142 4.964 4.640 0.303 0.000 0.247 256 D C 0.998 177.302 176.300 0.006 0.000 1.129 256 D CA -0.160 53.839 54.000 -0.001 0.000 0.877 256 D CB 1.290 42.081 40.800 -0.015 0.000 1.082 256 D HN 0.388 nan 8.370 nan 0.000 0.537 257 V N 2.405 122.322 119.914 0.006 0.000 2.568 257 V HA -0.155 4.146 4.120 0.303 0.000 0.253 257 V C 1.329 177.423 176.094 0.000 0.000 1.072 257 V CA 1.286 63.589 62.300 0.005 0.000 1.084 257 V CB -0.431 31.391 31.823 -0.002 0.000 0.676 257 V HN 0.381 nan 8.190 nan 0.000 0.469 258 N N 1.045 119.743 118.700 -0.002 0.000 2.424 258 N HA 0.016 4.938 4.740 0.303 0.000 0.178 258 N C 0.579 176.089 175.510 -0.001 0.000 1.060 258 N CA 0.966 54.014 53.050 -0.004 0.000 0.901 258 N CB -0.180 38.303 38.487 -0.006 0.000 0.979 258 N HN 0.667 nan 8.380 nan 0.000 0.451 259 N N 0.789 119.490 118.700 0.000 0.000 2.752 259 N HA 0.184 5.105 4.740 0.303 0.000 0.260 259 N C -2.911 172.602 175.510 0.005 0.000 1.562 259 N CA -1.561 51.490 53.050 0.002 0.000 0.788 259 N CB 1.041 39.524 38.487 -0.007 0.000 1.192 259 N HN -0.071 nan 8.380 nan 0.000 0.503 260 P HA 0.187 nan 4.420 nan 0.000 0.271 260 P C -0.194 177.132 177.300 0.043 0.000 1.216 260 P CA -0.028 63.098 63.100 0.043 0.000 0.771 260 P CB 1.310 33.044 31.700 0.056 0.000 0.864 261 R N 1.383 121.907 120.500 0.040 0.000 2.437 261 R HA 0.185 4.707 4.340 0.303 0.000 0.257 261 R C -0.141 176.264 176.300 0.176 0.000 0.927 261 R CA -0.004 56.115 56.100 0.032 0.000 1.078 261 R CB 0.286 30.452 30.300 -0.223 0.000 1.161 261 R HN 0.613 nan 8.270 nan 0.000 0.529 262 D N -2.494 118.028 120.400 0.203 0.000 2.713 262 D HA -0.054 4.768 4.640 0.303 0.000 0.306 262 D C 0.132 176.594 176.300 0.269 0.000 1.299 262 D CA -0.829 53.328 54.000 0.262 0.000 0.823 262 D CB -0.174 40.838 40.800 0.354 0.000 1.353 262 D HN -0.187 nan 8.370 nan 0.000 0.447 263 F N 0.321 120.337 119.950 0.111 0.000 2.126 263 F HA -0.007 4.702 4.527 0.303 0.000 0.299 263 F C 1.840 177.800 175.800 0.267 0.000 1.096 263 F CA 1.533 59.623 58.000 0.151 0.000 1.255 263 F CB -0.107 38.932 39.000 0.064 0.000 0.997 263 F HN 0.355 nan 8.300 nan 0.000 0.479 264 I N 0.059 120.868 120.570 0.398 0.000 2.142 264 I HA -0.324 4.028 4.170 0.303 0.000 0.240 264 I C 2.045 178.329 176.117 0.279 0.000 1.078 264 I CA 1.573 63.037 61.300 0.273 0.000 1.343 264 I CB -0.657 37.364 38.000 0.035 0.000 1.046 264 I HN 0.081 nan 8.210 nan 0.000 0.405 265 D N 0.628 121.209 120.400 0.301 0.000 2.116 265 D HA -0.190 4.631 4.640 0.303 0.000 0.193 265 D C 2.278 178.691 176.300 0.188 0.000 0.998 265 D CA 1.386 55.529 54.000 0.238 0.000 0.836 265 D CB -0.573 40.343 40.800 0.194 0.000 0.951 265 D HN 0.372 nan 8.370 nan 0.000 0.449 266 C N 0.036 119.448 119.300 0.186 0.000 2.413 266 C HA -0.132 4.509 4.460 0.303 0.000 0.277 266 C C 2.534 177.676 174.990 0.253 0.000 1.265 266 C CA 0.073 59.198 59.018 0.180 0.000 1.752 266 C CB -1.266 26.536 27.740 0.103 0.000 1.998 266 C HN 0.288 nan 8.230 nan 0.000 0.489 267 F N 0.554 120.568 119.950 0.107 0.000 2.128 267 F HA -0.063 4.646 4.527 0.303 0.000 0.295 267 F C 2.084 177.832 175.800 -0.087 0.000 1.100 267 F CA 1.148 59.059 58.000 -0.150 0.000 1.260 267 F CB -0.192 38.706 39.000 -0.171 0.000 1.009 267 F HN 0.001 nan 8.300 nan 0.000 0.476 268 L N 0.582 121.990 121.223 0.308 0.000 2.079 268 L HA -0.239 4.282 4.340 0.303 0.000 0.210 268 L C 2.196 179.106 176.870 0.068 0.000 1.081 268 L CA 1.633 56.594 54.840 0.202 0.000 0.752 268 L CB -1.069 41.100 42.059 0.182 0.000 0.896 268 L HN 0.228 nan 8.230 nan 0.000 0.433 269 I N -0.995 119.596 120.570 0.034 0.000 2.252 269 I HA -0.285 4.066 4.170 0.303 0.000 0.245 269 I C 2.422 178.468 176.117 -0.118 0.000 1.102 269 I CA 0.868 62.155 61.300 -0.023 0.000 1.385 269 I CB -0.233 37.765 38.000 -0.004 0.000 1.064 269 I HN 0.155 nan 8.210 nan 0.000 0.414 270 K N 1.071 121.334 120.400 -0.228 0.000 2.211 270 K HA -0.141 4.361 4.320 0.303 0.000 0.204 270 K C 2.002 178.325 176.600 -0.462 0.000 1.047 270 K CA 1.603 57.607 56.287 -0.473 0.000 0.935 270 K CB -0.066 31.890 32.500 -0.907 0.000 0.728 270 K HN 0.224 nan 8.250 nan 0.000 0.452 271 M N -0.543 118.885 119.600 -0.285 0.000 2.216 271 M HA -0.061 4.601 4.480 0.303 0.000 0.264 271 M C 2.138 178.394 176.300 -0.074 0.000 1.080 271 M CA 1.378 56.600 55.300 -0.130 0.000 1.153 271 M CB -0.174 32.447 32.600 0.035 0.000 1.356 271 M HN 0.210 nan 8.290 nan 0.000 0.432 272 E N 0.409 120.578 120.200 -0.052 0.000 2.033 272 E HA -0.259 4.273 4.350 0.303 0.000 0.199 272 E C 1.930 178.501 176.600 -0.048 0.000 1.011 272 E CA 1.802 58.183 56.400 -0.031 0.000 0.815 272 E CB 0.098 29.788 29.700 -0.017 0.000 0.755 272 E HN 0.518 nan 8.360 nan 0.000 0.451 273 Q N 0.120 119.876 119.800 -0.072 0.000 1.922 273 Q HA -0.096 4.425 4.340 0.303 0.000 0.201 273 Q C 0.746 176.692 176.000 -0.090 0.000 0.979 273 Q CA 1.142 56.901 55.803 -0.073 0.000 0.841 273 Q CB -0.328 28.362 28.738 -0.081 0.000 0.903 273 Q HN 0.368 nan 8.270 nan 0.000 0.431 274 E N 0.103 120.219 120.200 -0.140 0.000 4.365 274 E HA -0.388 4.143 4.350 0.303 0.000 0.209 274 E C 0.025 176.562 176.600 -0.105 0.000 1.515 274 E CA 1.534 57.836 56.400 -0.162 0.000 2.510 274 E CB -0.843 28.761 29.700 -0.161 0.000 2.124 274 E HN 0.451 nan 8.360 nan 0.000 0.439 275 N N -2.162 116.484 118.700 -0.089 0.000 2.303 275 N HA -0.040 4.882 4.740 0.303 0.000 0.315 275 N C -1.553 173.941 175.510 -0.026 0.000 1.322 275 N CA 0.389 53.411 53.050 -0.048 0.000 1.935 275 N CB -0.088 38.371 38.487 -0.047 0.000 1.856 275 N HN 0.481 nan 8.380 nan 0.000 0.989 276 N N 2.596 121.271 118.700 -0.042 0.000 2.420 276 N HA 0.169 5.091 4.740 0.303 0.000 0.262 276 N C 0.600 176.179 175.510 0.115 0.000 1.144 276 N CA 0.132 53.216 53.050 0.056 0.000 0.952 276 N CB 1.123 39.656 38.487 0.076 0.000 1.081 276 N HN 0.322 nan 8.380 nan 0.000 0.480 277 L N 0.942 122.222 121.223 0.095 0.000 2.558 277 L HA 0.046 4.567 4.340 0.303 0.000 0.225 277 L C 1.600 178.516 176.870 0.077 0.000 1.128 277 L CA 0.496 55.382 54.840 0.076 0.000 0.868 277 L CB -0.048 42.039 42.059 0.047 0.000 1.006 277 L HN 0.356 nan 8.230 nan 0.000 0.454 278 E N 0.432 120.685 120.200 0.089 0.000 2.427 278 E HA 0.035 4.567 4.350 0.303 0.000 0.196 278 E C -0.091 176.363 176.600 -0.243 0.000 1.028 278 E CA 0.478 56.836 56.400 -0.071 0.000 0.864 278 E CB 0.126 29.737 29.700 -0.149 0.000 0.813 278 E HN 0.320 nan 8.360 nan 0.000 0.514 279 F N 1.304 121.212 119.950 -0.069 0.000 2.293 279 F HA 0.181 4.890 4.527 0.303 0.000 0.370 279 F C 0.801 176.669 175.800 0.114 0.000 1.090 279 F CA -0.572 57.382 58.000 -0.076 0.000 1.133 279 F CB 0.967 39.653 39.000 -0.523 0.000 1.360 279 F HN -0.278 nan 8.300 nan 0.000 0.489 280 T N -0.848 113.903 114.554 0.329 0.000 2.888 280 T HA 0.482 5.013 4.350 0.303 0.000 0.288 280 T C 0.862 175.683 174.700 0.203 0.000 1.063 280 T CA -0.883 61.353 62.100 0.227 0.000 1.010 280 T CB 1.334 70.270 68.868 0.114 0.000 1.214 280 T HN 0.391 nan 8.240 nan 0.000 0.533 281 L N 0.147 121.436 121.223 0.110 0.000 2.201 281 L HA 0.016 4.538 4.340 0.303 0.000 0.212 281 L C 2.891 179.751 176.870 -0.018 0.000 1.105 281 L CA 1.537 56.394 54.840 0.028 0.000 0.775 281 L CB -0.453 41.628 42.059 0.036 0.000 0.913 281 L HN 0.886 nan 8.230 nan 0.000 0.440 282 E N 0.455 120.663 120.200 0.014 0.000 2.072 282 E HA -0.212 4.319 4.350 0.303 0.000 0.191 282 E C 2.261 178.855 176.600 -0.011 0.000 0.985 282 E CA 1.548 57.951 56.400 0.005 0.000 0.801 282 E CB 0.125 29.837 29.700 0.020 0.000 0.750 282 E HN 0.478 nan 8.360 nan 0.000 0.452 283 S N 0.576 116.278 115.700 0.003 0.000 2.428 283 S HA -0.138 4.514 4.470 0.303 0.000 0.230 283 S C 2.044 176.585 174.600 -0.099 0.000 1.014 283 S CA 0.786 58.985 58.200 -0.002 0.000 0.957 283 S CB -0.261 62.960 63.200 0.035 0.000 0.784 283 S HN 0.314 nan 8.310 nan 0.000 0.499 284 L N 2.053 123.076 121.223 -0.333 0.000 2.027 284 L HA 0.099 4.621 4.340 0.303 0.000 0.206 284 L C 2.421 179.142 176.870 -0.247 0.000 1.074 284 L CA 1.480 55.870 54.840 -0.750 0.000 0.745 284 L CB -0.956 40.462 42.059 -1.068 0.000 0.898 284 L HN 0.204 nan 8.230 nan 0.000 0.433 285 V N -0.109 119.728 119.914 -0.129 0.000 2.332 285 V HA -0.296 4.006 4.120 0.303 0.000 0.248 285 V C 2.529 178.627 176.094 0.006 0.000 1.055 285 V CA 2.025 64.310 62.300 -0.025 0.000 1.038 285 V CB -0.553 31.266 31.823 -0.007 0.000 0.651 285 V HN 0.401 nan 8.190 nan 0.000 0.450 286 I N 0.592 121.162 120.570 0.000 0.000 2.252 286 I HA -0.147 4.205 4.170 0.303 0.000 0.245 286 I C 2.538 178.675 176.117 0.032 0.000 1.102 286 I CA 1.628 62.945 61.300 0.028 0.000 1.385 286 I CB -0.970 37.052 38.000 0.036 0.000 1.064 286 I HN 0.197 nan 8.210 nan 0.000 0.414 287 A N -0.119 122.720 122.820 0.031 0.000 1.902 287 A HA -0.146 4.356 4.320 0.303 0.000 0.217 287 A C 2.456 180.033 177.584 -0.012 0.000 1.181 287 A CA 1.930 54.007 52.037 0.067 0.000 0.623 287 A CB -1.056 18.071 19.000 0.211 0.000 0.818 287 A HN 0.243 nan 8.150 nan 0.000 0.443 288 V N -0.344 119.557 119.914 -0.022 0.000 2.427 288 V HA -0.185 4.117 4.120 0.303 0.000 0.248 288 V C 2.746 178.901 176.094 0.101 0.000 1.051 288 V CA 2.150 64.413 62.300 -0.063 0.000 1.048 288 V CB -0.687 31.154 31.823 0.030 0.000 0.666 288 V HN 0.548 nan 8.190 nan 0.000 0.456 289 S N -0.019 115.742 115.700 0.101 0.000 2.368 289 S HA -0.218 4.433 4.470 0.303 0.000 0.225 289 S C 1.740 176.397 174.600 0.095 0.000 1.030 289 S CA 1.657 59.927 58.200 0.117 0.000 0.999 289 S CB -0.389 62.853 63.200 0.070 0.000 0.844 289 S HN 0.618 nan 8.310 nan 0.000 0.459 290 D N 1.491 121.906 120.400 0.025 0.000 2.097 290 D HA -0.045 4.777 4.640 0.303 0.000 0.195 290 D C 1.933 178.194 176.300 -0.065 0.000 0.989 290 D CA 0.817 54.791 54.000 -0.043 0.000 0.827 290 D CB -0.461 40.281 40.800 -0.096 0.000 0.966 290 D HN 0.294 nan 8.370 nan 0.000 0.456 291 L N -0.536 120.621 121.223 -0.110 0.000 2.017 291 L HA -0.160 4.361 4.340 0.303 0.000 0.208 291 L C 2.435 179.207 176.870 -0.163 0.000 1.073 291 L CA 0.934 55.654 54.840 -0.199 0.000 0.745 291 L CB -0.455 41.370 42.059 -0.390 0.000 0.894 291 L HN -0.016 nan 8.230 nan 0.000 0.432 292 F N 0.110 119.987 119.950 -0.123 0.000 2.102 292 F HA -0.168 4.541 4.527 0.302 0.000 0.298 292 F C 2.489 178.258 175.800 -0.051 0.000 1.105 292 F CA 1.474 59.427 58.000 -0.078 0.000 1.239 292 F CB -0.724 38.238 39.000 -0.062 0.000 0.991 292 F HN 0.049 nan 8.300 nan 0.000 0.474 293 G N -0.833 108.059 108.800 0.153 0.000 2.418 293 G HA2 -0.191 3.951 3.960 0.303 0.000 0.217 293 G HA3 -0.191 3.951 3.960 0.303 0.000 0.217 293 G C 1.760 176.678 174.900 0.030 0.000 1.158 293 G CA 0.747 45.896 45.100 0.082 0.000 0.771 293 G HN 0.451 nan 8.290 nan 0.000 0.545 294 A N 0.213 123.023 122.820 -0.017 0.000 1.970 294 A HA 0.359 4.861 4.320 0.303 0.000 0.216 294 A C 2.471 180.049 177.584 -0.009 0.000 1.170 294 A CA 1.724 53.738 52.037 -0.038 0.000 0.645 294 A CB -0.327 18.625 19.000 -0.080 0.000 0.816 294 A HN 0.494 nan 8.150 nan 0.000 0.447 295 G N -2.050 106.740 108.800 -0.018 0.000 2.921 295 G HA2 0.189 4.331 3.960 0.303 0.000 0.213 295 G HA3 0.189 4.331 3.960 0.303 0.000 0.213 295 G C 1.251 176.166 174.900 0.025 0.000 1.143 295 G CA 1.103 46.198 45.100 -0.008 0.000 0.764 295 G HN 0.373 nan 8.290 nan 0.000 0.542 296 T N 0.176 114.760 114.554 0.049 0.000 2.755 296 T HA -0.012 4.519 4.350 0.303 0.000 0.251 296 T C 2.077 176.806 174.700 0.049 0.000 1.044 296 T CA 0.964 63.106 62.100 0.069 0.000 1.154 296 T CB -0.062 68.875 68.868 0.114 0.000 0.866 296 T HN 0.173 nan 8.240 nan 0.000 0.416 297 E N 1.186 121.418 120.200 0.054 0.000 2.106 297 E HA -0.149 4.383 4.350 0.303 0.000 0.192 297 E C 2.412 179.047 176.600 0.058 0.000 0.984 297 E CA 1.744 58.176 56.400 0.054 0.000 0.806 297 E CB -0.261 29.490 29.700 0.084 0.000 0.750 297 E HN 0.645 nan 8.360 nan 0.000 0.458 298 T N -1.566 113.022 114.554 0.057 0.000 2.708 298 T HA -0.107 4.425 4.350 0.303 0.000 0.266 298 T C 2.072 176.813 174.700 0.068 0.000 1.037 298 T CA 1.974 64.106 62.100 0.055 0.000 1.146 298 T CB -0.885 68.007 68.868 0.041 0.000 0.865 298 T HN 0.008 nan 8.240 nan 0.000 0.435 299 T N 1.821 116.423 114.554 0.080 0.000 2.777 299 T HA -0.067 4.464 4.350 0.303 0.000 0.266 299 T C 2.348 177.108 174.700 0.100 0.000 1.040 299 T CA 1.395 63.560 62.100 0.108 0.000 1.141 299 T CB -0.644 68.301 68.868 0.128 0.000 0.868 299 T HN 0.531 nan 8.240 nan 0.000 0.444 300 S N 0.903 116.641 115.700 0.062 0.000 2.359 300 S HA -0.173 4.478 4.470 0.303 0.000 0.224 300 S C 2.197 176.823 174.600 0.044 0.000 1.035 300 S CA 2.011 60.223 58.200 0.020 0.000 1.018 300 S CB -0.856 62.326 63.200 -0.031 0.000 0.876 300 S HN 0.532 nan 8.310 nan 0.000 0.448 301 T N 1.198 115.791 114.554 0.065 0.000 2.821 301 T HA -0.054 4.477 4.350 0.303 0.000 0.267 301 T C 1.928 176.729 174.700 0.169 0.000 1.046 301 T CA 1.814 63.975 62.100 0.101 0.000 1.139 301 T CB -0.877 68.058 68.868 0.112 0.000 0.871 301 T HN 0.515 nan 8.240 nan 0.000 0.454 302 T N 2.435 117.078 114.554 0.148 0.000 2.777 302 T HA 0.073 4.605 4.350 0.303 0.000 0.266 302 T C 1.986 176.795 174.700 0.182 0.000 1.040 302 T CA 0.793 62.991 62.100 0.164 0.000 1.141 302 T CB -0.410 68.520 68.868 0.104 0.000 0.868 302 T HN 0.243 nan 8.240 nan 0.000 0.444 303 L N 0.408 121.723 121.223 0.154 0.000 2.046 303 L HA -0.068 4.453 4.340 0.303 0.000 0.208 303 L C 2.876 179.841 176.870 0.159 0.000 1.077 303 L CA 1.376 56.307 54.840 0.151 0.000 0.747 303 L CB -0.454 41.676 42.059 0.118 0.000 0.896 303 L HN 0.159 nan 8.230 nan 0.000 0.432 304 R N -0.815 119.773 120.500 0.148 0.000 2.081 304 R HA -0.216 4.306 4.340 0.303 0.000 0.235 304 R C 2.360 178.802 176.300 0.238 0.000 1.131 304 R CA 1.536 57.745 56.100 0.183 0.000 0.960 304 R CB -0.354 30.009 30.300 0.103 0.000 0.856 304 R HN 0.298 nan 8.270 nan 0.000 0.436 305 Y N 0.304 120.672 120.300 0.114 0.000 2.293 305 Y HA -0.177 4.554 4.550 0.302 0.000 0.291 305 Y C 2.452 178.355 175.900 0.004 0.000 1.137 305 Y CA 1.313 59.450 58.100 0.062 0.000 1.202 305 Y CB 0.258 38.764 38.460 0.077 0.000 0.990 305 Y HN 0.175 nan 8.280 nan 0.000 0.537 306 S N 0.550 116.387 115.700 0.229 0.000 2.359 306 S HA -0.226 4.426 4.470 0.303 0.000 0.224 306 S C 1.909 176.546 174.600 0.061 0.000 1.035 306 S CA 1.513 59.788 58.200 0.126 0.000 1.018 306 S CB -0.574 62.709 63.200 0.137 0.000 0.876 306 S HN 0.395 nan 8.310 nan 0.000 0.448 307 L N 0.674 121.951 121.223 0.091 0.000 2.083 307 L HA -0.106 4.415 4.340 0.303 0.000 0.209 307 L C 2.444 179.233 176.870 -0.136 0.000 1.083 307 L CA 0.800 55.669 54.840 0.048 0.000 0.752 307 L CB -0.629 41.540 42.059 0.183 0.000 0.899 307 L HN 0.283 nan 8.230 nan 0.000 0.433 308 L N 0.106 121.155 121.223 -0.290 0.000 2.046 308 L HA -0.186 4.336 4.340 0.303 0.000 0.208 308 L C 2.325 178.989 176.870 -0.342 0.000 1.077 308 L CA 1.707 56.178 54.840 -0.615 0.000 0.747 308 L CB -0.409 41.230 42.059 -0.701 0.000 0.896 308 L HN 0.095 nan 8.230 nan 0.000 0.432 309 L N -1.381 119.709 121.223 -0.221 0.000 2.141 309 L HA -0.196 4.326 4.340 0.303 0.000 0.209 309 L C 2.420 179.123 176.870 -0.278 0.000 1.094 309 L CA 0.890 55.520 54.840 -0.350 0.000 0.763 309 L CB -0.433 41.257 42.059 -0.615 0.000 0.908 309 L HN 0.300 nan 8.230 nan 0.000 0.437 310 L N -0.806 120.320 121.223 -0.161 0.000 2.156 310 L HA -0.190 4.332 4.340 0.303 0.000 0.208 310 L C 2.388 179.202 176.870 -0.093 0.000 1.095 310 L CA 0.961 55.765 54.840 -0.060 0.000 0.770 310 L CB -0.296 41.761 42.059 -0.004 0.000 0.914 310 L HN 0.263 nan 8.230 nan 0.000 0.439 311 L N -0.334 120.788 121.223 -0.168 0.000 2.109 311 L HA -0.180 4.342 4.340 0.303 0.000 0.207 311 L C 2.593 179.334 176.870 -0.215 0.000 1.086 311 L CA 0.886 55.618 54.840 -0.180 0.000 0.760 311 L CB -0.304 41.617 42.059 -0.230 0.000 0.910 311 L HN 0.163 nan 8.230 nan 0.000 0.437 312 K N -0.533 119.682 120.400 -0.309 0.000 2.155 312 K HA -0.068 4.434 4.320 0.303 0.000 0.203 312 K C 0.421 176.635 176.600 -0.644 0.000 1.052 312 K CA 1.150 57.150 56.287 -0.479 0.000 0.948 312 K CB 0.152 32.301 32.500 -0.586 0.000 0.728 312 K HN 0.272 nan 8.250 nan 0.000 0.448 313 H N -0.460 118.539 119.070 -0.118 0.000 2.423 313 H HA 0.219 4.957 4.556 0.303 0.000 0.237 313 H C -2.240 173.090 175.328 0.003 0.000 1.391 313 H CA -2.019 54.010 56.048 -0.031 0.000 1.453 313 H CB 1.463 31.242 29.762 0.029 0.000 1.484 313 H HN 0.091 nan 8.280 nan 0.000 0.505 314 P HA -0.177 nan 4.420 nan 0.000 0.222 314 P C 1.731 179.076 177.300 0.076 0.000 1.147 314 P CA 0.964 64.089 63.100 0.042 0.000 0.790 314 P CB 0.458 32.160 31.700 0.003 0.000 0.780 315 E N 0.100 120.359 120.200 0.098 0.000 2.204 315 E HA -0.091 4.441 4.350 0.303 0.000 0.194 315 E C 1.721 178.398 176.600 0.130 0.000 0.989 315 E CA 1.118 57.570 56.400 0.087 0.000 0.824 315 E CB -1.330 28.416 29.700 0.078 0.000 0.756 315 E HN 0.101 nan 8.360 nan 0.000 0.477 316 V N 1.987 122.026 119.914 0.208 0.000 2.323 316 V HA -0.164 4.138 4.120 0.303 0.000 0.244 316 V C 2.744 179.005 176.094 0.278 0.000 1.041 316 V CA 1.813 64.302 62.300 0.316 0.000 1.025 316 V CB -0.856 31.188 31.823 0.368 0.000 0.656 316 V HN 0.439 nan 8.190 nan 0.000 0.451 317 A N 0.015 122.943 122.820 0.181 0.000 1.933 317 A HA -0.117 4.384 4.320 0.303 0.000 0.218 317 A C 2.400 180.050 177.584 0.110 0.000 1.175 317 A CA 2.092 54.210 52.037 0.135 0.000 0.628 317 A CB -0.723 18.326 19.000 0.081 0.000 0.814 317 A HN 0.560 nan 8.150 nan 0.000 0.444 318 A N -0.277 122.592 122.820 0.081 0.000 1.898 318 A HA -0.130 4.372 4.320 0.303 0.000 0.216 318 A C 2.234 179.827 177.584 0.016 0.000 1.181 318 A CA 1.501 53.562 52.037 0.040 0.000 0.620 318 A CB -0.414 18.599 19.000 0.021 0.000 0.819 318 A HN 0.534 nan 8.150 nan 0.000 0.442 319 R N -0.817 119.680 120.500 -0.005 0.000 2.115 319 R HA -0.032 4.490 4.340 0.303 0.000 0.230 319 R C 1.954 178.227 176.300 -0.044 0.000 1.111 319 R CA 1.226 57.222 56.100 -0.173 0.000 0.976 319 R CB -0.389 29.578 30.300 -0.554 0.000 0.870 319 R HN 0.379 nan 8.270 nan 0.000 0.445 320 V N 1.010 121.043 119.914 0.198 0.000 2.358 320 V HA -0.243 4.059 4.120 0.303 0.000 0.246 320 V C 2.145 178.312 176.094 0.123 0.000 1.047 320 V CA 1.693 64.146 62.300 0.256 0.000 1.035 320 V CB -0.379 31.591 31.823 0.246 0.000 0.658 320 V HN 0.349 nan 8.190 nan 0.000 0.452 321 Q N -0.597 119.252 119.800 0.081 0.000 2.124 321 Q HA -0.224 4.298 4.340 0.303 0.000 0.202 321 Q C 2.420 178.435 176.000 0.026 0.000 0.977 321 Q CA 1.481 57.311 55.803 0.046 0.000 0.850 321 Q CB -0.202 28.558 28.738 0.036 0.000 0.901 321 Q HN 0.579 nan 8.270 nan 0.000 0.429 322 E N 1.344 121.550 120.200 0.010 0.000 2.077 322 E HA -0.246 4.286 4.350 0.303 0.000 0.193 322 E C 1.597 178.203 176.600 0.010 0.000 0.989 322 E CA 1.251 57.647 56.400 -0.007 0.000 0.800 322 E CB 0.107 29.781 29.700 -0.044 0.000 0.746 322 E HN 0.390 nan 8.360 nan 0.000 0.452 323 E N -0.073 120.145 120.200 0.031 0.000 2.107 323 E HA -0.100 4.431 4.350 0.303 0.000 0.191 323 E C 2.374 179.016 176.600 0.070 0.000 0.982 323 E CA 0.686 57.125 56.400 0.064 0.000 0.809 323 E CB -0.014 29.761 29.700 0.124 0.000 0.756 323 E HN 0.297 nan 8.360 nan 0.000 0.459 324 I N 0.787 121.394 120.570 0.061 0.000 2.179 324 I HA -0.250 4.101 4.170 0.303 0.000 0.242 324 I C 2.559 178.693 176.117 0.028 0.000 1.088 324 I CA 1.251 62.577 61.300 0.044 0.000 1.357 324 I CB -0.224 37.788 38.000 0.021 0.000 1.051 324 I HN 0.192 nan 8.210 nan 0.000 0.409 325 E N 1.115 121.325 120.200 0.016 0.000 2.072 325 E HA -0.275 4.257 4.350 0.303 0.000 0.191 325 E C 2.361 178.972 176.600 0.018 0.000 0.985 325 E CA 1.117 57.520 56.400 0.006 0.000 0.801 325 E CB 0.024 29.723 29.700 -0.002 0.000 0.750 325 E HN 0.289 nan 8.360 nan 0.000 0.452 326 R N -0.222 120.293 120.500 0.025 0.000 2.090 326 R HA -0.073 4.449 4.340 0.303 0.000 0.228 326 R C 1.962 178.285 176.300 0.038 0.000 1.110 326 R CA 1.356 57.473 56.100 0.028 0.000 0.973 326 R CB 0.083 30.398 30.300 0.024 0.000 0.869 326 R HN 0.097 nan 8.270 nan 0.000 0.440 327 V N 0.202 120.145 119.914 0.049 0.000 2.575 327 V HA -0.015 4.287 4.120 0.303 0.000 0.242 327 V C 2.048 178.178 176.094 0.061 0.000 1.045 327 V CA 1.211 63.547 62.300 0.059 0.000 1.065 327 V CB 0.060 31.932 31.823 0.080 0.000 0.717 327 V HN 0.282 nan 8.190 nan 0.000 0.467 328 I N -0.898 119.707 120.570 0.058 0.000 2.810 328 I HA 0.453 4.805 4.170 0.303 0.000 0.262 328 I C 1.321 177.460 176.117 0.037 0.000 1.131 328 I CA 0.956 62.288 61.300 0.053 0.000 1.453 328 I CB -0.062 37.968 38.000 0.048 0.000 1.161 328 I HN 0.462 nan 8.210 nan 0.000 0.444 329 G N 1.448 110.261 108.800 0.022 0.000 2.660 329 G HA2 -0.221 3.921 3.960 0.303 0.000 0.215 329 G HA3 -0.221 3.921 3.960 0.303 0.000 0.215 329 G C 0.196 175.060 174.900 -0.060 0.000 1.345 329 G CA -0.188 44.915 45.100 0.005 0.000 0.877 329 G HN 0.238 nan 8.290 nan 0.000 0.549 330 R N -0.608 119.794 120.500 -0.164 0.000 2.282 330 R HA 0.185 4.706 4.340 0.303 0.000 0.195 330 R C 1.059 177.083 176.300 -0.460 0.000 0.909 330 R CA 0.599 56.490 56.100 -0.348 0.000 1.039 330 R CB 0.214 30.210 30.300 -0.507 0.000 1.015 330 R HN 0.608 nan 8.270 nan 0.000 0.513 331 H N 1.356 120.429 119.070 0.006 0.000 2.507 331 H HA 0.223 4.961 4.556 0.303 0.000 0.294 331 H C -0.190 175.144 175.328 0.009 0.000 1.064 331 H CA 0.038 56.090 56.048 0.006 0.000 1.138 331 H CB 0.151 29.918 29.762 0.007 0.000 1.515 331 H HN 0.165 nan 8.280 nan 0.000 0.547 332 R N -1.326 119.211 120.500 0.061 0.000 2.664 332 R HA 0.382 4.904 4.340 0.303 0.000 0.266 332 R C -1.297 175.021 176.300 0.031 0.000 1.046 332 R CA -0.688 55.444 56.100 0.053 0.000 0.885 332 R CB 0.773 31.111 30.300 0.063 0.000 1.254 332 R HN -0.172 nan 8.270 nan 0.000 0.465 333 S N 2.520 118.240 115.700 0.033 0.000 2.562 333 S HA 0.245 4.897 4.470 0.303 0.000 0.281 333 S C -2.108 172.514 174.600 0.037 0.000 1.333 333 S CA -0.618 57.599 58.200 0.029 0.000 1.052 333 S CB 0.601 63.820 63.200 0.032 0.000 0.884 333 S HN 0.446 nan 8.310 nan 0.000 0.506 334 P HA 0.250 nan 4.420 nan 0.000 0.272 334 P C -0.621 176.738 177.300 0.098 0.000 1.223 334 P CA -0.460 62.674 63.100 0.056 0.000 0.784 334 P CB 0.280 31.961 31.700 -0.032 0.000 0.923 335 C N 1.461 120.859 119.300 0.164 0.000 3.080 335 C HA 0.471 5.113 4.460 0.303 0.000 0.307 335 C C 1.551 176.646 174.990 0.175 0.000 1.311 335 C CA -0.792 58.306 59.018 0.134 0.000 1.533 335 C CB 0.620 28.407 27.740 0.078 0.000 1.970 335 C HN 0.382 nan 8.230 nan 0.000 0.467 336 M N 1.176 120.822 119.600 0.076 0.000 2.267 336 M HA -0.107 4.555 4.480 0.303 0.000 0.263 336 M C 2.136 178.364 176.300 -0.120 0.000 1.063 336 M CA 1.562 56.833 55.300 -0.048 0.000 1.090 336 M CB -1.238 31.321 32.600 -0.067 0.000 1.392 336 M HN 0.797 nan 8.290 nan 0.000 0.422 337 Q N 0.272 120.051 119.800 -0.036 0.000 2.226 337 Q HA -0.153 4.369 4.340 0.303 0.000 0.204 337 Q C 1.365 177.336 176.000 -0.047 0.000 0.975 337 Q CA 1.112 56.891 55.803 -0.040 0.000 0.866 337 Q CB -0.315 28.424 28.738 0.001 0.000 0.915 337 Q HN 0.544 nan 8.270 nan 0.000 0.440 338 D N -0.019 120.383 120.400 0.004 0.000 2.219 338 D HA -0.125 4.696 4.640 0.303 0.000 0.205 338 D C 1.824 178.098 176.300 -0.043 0.000 0.970 338 D CA 0.506 54.547 54.000 0.067 0.000 0.851 338 D CB -0.102 40.849 40.800 0.252 0.000 0.943 338 D HN 0.218 nan 8.370 nan 0.000 0.488 339 R N 1.057 121.304 120.500 -0.422 0.000 2.083 339 R HA -0.157 4.365 4.340 0.303 0.000 0.237 339 R C 2.283 178.388 176.300 -0.326 0.000 1.137 339 R CA 1.932 57.604 56.100 -0.713 0.000 0.951 339 R CB -0.078 29.527 30.300 -1.158 0.000 0.851 339 R HN 0.175 nan 8.270 nan 0.000 0.434 340 S N -0.121 115.436 115.700 -0.239 0.000 2.419 340 S HA -0.124 4.528 4.470 0.303 0.000 0.233 340 S C 1.749 176.307 174.600 -0.070 0.000 1.016 340 S CA 0.967 59.077 58.200 -0.150 0.000 0.974 340 S CB -0.195 62.940 63.200 -0.109 0.000 0.786 340 S HN 0.396 nan 8.310 nan 0.000 0.492 341 R N 0.068 120.545 120.500 -0.039 0.000 2.334 341 R HA 0.375 4.897 4.340 0.303 0.000 0.220 341 R C 0.037 176.368 176.300 0.052 0.000 0.917 341 R CA 0.208 56.317 56.100 0.014 0.000 1.073 341 R CB -0.005 30.310 30.300 0.025 0.000 1.056 341 R HN 0.461 nan 8.270 nan 0.000 0.506 342 M N 1.111 120.743 119.600 0.054 0.000 2.746 342 M HA 0.213 4.875 4.480 0.303 0.000 0.209 342 M C -1.899 174.478 176.300 0.128 0.000 1.077 342 M CA -1.641 53.737 55.300 0.130 0.000 0.695 342 M CB 1.717 34.454 32.600 0.228 0.000 1.416 342 M HN -0.191 nan 8.290 nan 0.000 0.459 343 P HA -0.233 nan 4.420 nan 0.000 0.216 343 P C 1.150 178.600 177.300 0.250 0.000 1.150 343 P CA 1.625 64.839 63.100 0.190 0.000 0.837 343 P CB 0.077 31.898 31.700 0.203 0.000 0.786 344 Y N 1.370 121.749 120.300 0.132 0.000 2.163 344 Y HA -0.152 4.580 4.550 0.303 0.000 0.288 344 Y C 2.441 178.426 175.900 0.141 0.000 1.136 344 Y CA 2.344 60.517 58.100 0.122 0.000 1.147 344 Y CB -1.076 37.434 38.460 0.083 0.000 0.987 344 Y HN -0.106 nan 8.280 nan 0.000 0.509 345 T N -0.136 114.547 114.554 0.214 0.000 2.746 345 T HA -0.194 4.337 4.350 0.303 0.000 0.267 345 T C 1.475 176.253 174.700 0.130 0.000 1.039 345 T CA 1.616 63.817 62.100 0.168 0.000 1.142 345 T CB -0.422 68.607 68.868 0.268 0.000 0.866 345 T HN 0.350 nan 8.240 nan 0.000 0.444 346 D N 1.055 121.532 120.400 0.128 0.000 2.117 346 D HA 0.002 4.824 4.640 0.303 0.000 0.197 346 D C 2.274 178.685 176.300 0.185 0.000 0.987 346 D CA 1.164 55.193 54.000 0.049 0.000 0.829 346 D CB -0.342 40.279 40.800 -0.299 0.000 0.961 346 D HN 0.357 nan 8.370 nan 0.000 0.460 347 A N -0.068 122.881 122.820 0.214 0.000 1.933 347 A HA -0.104 4.397 4.320 0.303 0.000 0.218 347 A C 2.546 180.097 177.584 -0.054 0.000 1.175 347 A CA 1.334 53.464 52.037 0.155 0.000 0.628 347 A CB -0.625 18.410 19.000 0.058 0.000 0.814 347 A HN 0.198 nan 8.150 nan 0.000 0.444 348 V N 0.228 120.047 119.914 -0.159 0.000 2.307 348 V HA -0.244 4.058 4.120 0.303 0.000 0.245 348 V C 2.414 178.527 176.094 0.031 0.000 1.045 348 V CA 1.947 64.173 62.300 -0.123 0.000 1.024 348 V CB -0.610 31.144 31.823 -0.115 0.000 0.651 348 V HN 0.578 nan 8.190 nan 0.000 0.449 349 I N -0.547 120.052 120.570 0.049 0.000 2.226 349 I HA -0.278 4.073 4.170 0.303 0.000 0.245 349 I C 2.492 178.581 176.117 -0.047 0.000 1.100 349 I CA 1.800 63.129 61.300 0.048 0.000 1.374 349 I CB -0.561 37.479 38.000 0.067 0.000 1.057 349 I HN 0.372 nan 8.210 nan 0.000 0.413 350 H N 0.109 119.022 119.070 -0.262 0.000 2.353 350 H HA -0.207 4.531 4.556 0.303 0.000 0.300 350 H C 2.136 177.252 175.328 -0.352 0.000 1.090 350 H CA 1.724 57.386 56.048 -0.644 0.000 1.327 350 H CB -0.067 28.733 29.762 -1.603 0.000 1.383 350 H HN 0.218 nan 8.280 nan 0.000 0.508 351 E N 0.626 120.771 120.200 -0.092 0.000 2.153 351 E HA -0.101 4.431 4.350 0.303 0.000 0.194 351 E C 1.978 178.751 176.600 0.289 0.000 0.988 351 E CA 0.892 57.379 56.400 0.144 0.000 0.811 351 E CB -0.307 29.314 29.700 -0.131 0.000 0.746 351 E HN 0.501 nan 8.360 nan 0.000 0.466 352 I N 0.377 121.136 120.570 0.314 0.000 2.202 352 I HA -0.297 4.055 4.170 0.303 0.000 0.242 352 I C 2.463 178.705 176.117 0.209 0.000 1.091 352 I CA 1.323 62.824 61.300 0.336 0.000 1.368 352 I CB -0.321 37.811 38.000 0.219 0.000 1.058 352 I HN 0.195 nan 8.210 nan 0.000 0.410 353 Q N 0.090 119.985 119.800 0.157 0.000 2.124 353 Q HA -0.220 4.301 4.340 0.303 0.000 0.202 353 Q C 2.346 178.388 176.000 0.069 0.000 0.977 353 Q CA 1.189 57.034 55.803 0.070 0.000 0.850 353 Q CB -0.220 28.552 28.738 0.057 0.000 0.901 353 Q HN 0.440 nan 8.270 nan 0.000 0.429 354 R N 0.143 120.771 120.500 0.213 0.000 2.062 354 R HA -0.122 4.400 4.340 0.303 0.000 0.229 354 R C 2.081 178.506 176.300 0.209 0.000 1.128 354 R CA 0.978 57.184 56.100 0.175 0.000 0.960 354 R CB -0.245 30.188 30.300 0.222 0.000 0.855 354 R HN 0.217 nan 8.270 nan 0.000 0.432 355 F N 2.202 122.216 119.950 0.106 0.000 2.113 355 F HA -0.156 4.553 4.527 0.304 0.000 0.297 355 F C 2.117 177.948 175.800 0.052 0.000 1.103 355 F CA 1.840 59.896 58.000 0.094 0.000 1.248 355 F CB -0.198 38.916 39.000 0.190 0.000 0.999 355 F HN 0.084 nan 8.300 nan 0.000 0.475 356 I N -1.340 119.232 120.570 0.004 0.000 2.493 356 I HA -0.101 4.251 4.170 0.303 0.000 0.254 356 I C 0.503 176.509 176.117 -0.185 0.000 1.160 356 I CA 1.213 62.324 61.300 -0.315 0.000 1.445 356 I CB -1.002 36.658 38.000 -0.567 0.000 1.086 356 I HN 0.232 nan 8.210 nan 0.000 0.433 357 D N 0.794 121.127 120.400 -0.111 0.000 2.803 357 D HA -0.235 4.587 4.640 0.303 0.000 0.233 357 D C 0.704 176.929 176.300 -0.125 0.000 1.182 357 D CA 0.662 54.566 54.000 -0.160 0.000 0.726 357 D CB -0.931 39.703 40.800 -0.277 0.000 0.987 357 D HN 0.487 nan 8.370 nan 0.000 0.412 358 L N 1.018 122.179 121.223 -0.103 0.000 2.010 358 L HA -0.047 4.474 4.340 0.303 0.000 0.219 358 L C 1.079 177.934 176.870 -0.025 0.000 1.077 358 L CA 1.933 56.747 54.840 -0.043 0.000 0.773 358 L CB -0.083 41.939 42.059 -0.062 0.000 0.892 358 L HN 0.539 nan 8.230 nan 0.000 0.436 359 L N -0.311 120.876 121.223 -0.059 0.000 2.435 359 L HA 0.257 4.779 4.340 0.303 0.000 0.253 359 L C -1.595 175.237 176.870 -0.063 0.000 1.087 359 L CA -1.323 53.505 54.840 -0.020 0.000 0.950 359 L CB 0.865 42.924 42.059 -0.001 0.000 1.304 359 L HN -0.051 nan 8.230 nan 0.000 0.453 360 P HA -0.188 nan 4.420 nan 0.000 0.216 360 P C 1.026 178.262 177.300 -0.108 0.000 1.154 360 P CA 1.415 64.441 63.100 -0.122 0.000 0.865 360 P CB 0.100 31.728 31.700 -0.120 0.000 0.789 361 T N -5.890 108.618 114.554 -0.077 0.000 3.266 361 T HA 0.302 4.833 4.350 0.303 0.000 0.278 361 T C 0.328 175.021 174.700 -0.012 0.000 1.010 361 T CA -0.642 61.420 62.100 -0.063 0.000 0.909 361 T CB -1.118 67.698 68.868 -0.087 0.000 1.122 361 T HN 0.113 nan 8.240 nan 0.000 0.536 362 N N -0.715 117.981 118.700 -0.006 0.000 2.615 362 N HA -0.221 4.701 4.740 0.303 0.000 0.167 362 N C -1.279 174.297 175.510 0.109 0.000 0.858 362 N CA 0.488 53.556 53.050 0.031 0.000 0.890 362 N CB -0.692 37.803 38.487 0.012 0.000 0.837 362 N HN 0.309 nan 8.380 nan 0.000 0.671 363 L N 1.176 122.479 121.223 0.133 0.000 2.334 363 L HA 0.563 5.084 4.340 0.303 0.000 0.276 363 L C -2.181 174.810 176.870 0.201 0.000 1.014 363 L CA -1.585 53.343 54.840 0.146 0.000 0.815 363 L CB 1.403 43.491 42.059 0.050 0.000 1.268 363 L HN 0.342 nan 8.230 nan 0.000 0.428 364 P HA 0.059 nan 4.420 nan 0.000 0.262 364 P C -0.923 176.440 177.300 0.105 0.000 1.182 364 P CA 0.474 63.668 63.100 0.157 0.000 0.761 364 P CB 0.208 31.993 31.700 0.142 0.000 0.795 365 H N 1.148 120.209 119.070 -0.016 0.000 2.649 365 H HA 0.805 5.542 4.556 0.302 0.000 0.337 365 H C -0.418 174.874 175.328 -0.060 0.000 1.282 365 H CA -1.006 55.018 56.048 -0.041 0.000 1.333 365 H CB 2.130 31.884 29.762 -0.013 0.000 1.787 365 H HN 0.406 nan 8.280 nan 0.000 0.632 366 A N 0.912 123.741 122.820 0.016 0.000 2.566 366 A HA 0.358 4.860 4.320 0.303 0.000 0.297 366 A C -0.746 176.742 177.584 -0.161 0.000 1.059 366 A CA -0.677 51.311 52.037 -0.081 0.000 0.691 366 A CB 0.817 19.758 19.000 -0.098 0.000 1.282 366 A HN 0.441 nan 8.150 nan 0.000 0.401 367 V N 0.712 120.463 119.914 -0.272 0.000 2.614 367 V HA 0.523 4.825 4.120 0.303 0.000 0.291 367 V C 1.117 177.060 176.094 -0.251 0.000 1.049 367 V CA 0.779 62.839 62.300 -0.399 0.000 1.038 367 V CB 0.495 31.970 31.823 -0.579 0.000 0.980 367 V HN 1.399 nan 8.190 nan 0.000 0.481 368 T N 1.320 115.746 114.554 -0.213 0.000 3.113 368 T HA 0.196 4.728 4.350 0.303 0.000 0.256 368 T C 0.593 175.229 174.700 -0.107 0.000 1.131 368 T CA 0.586 62.608 62.100 -0.129 0.000 1.074 368 T CB -0.351 68.469 68.868 -0.080 0.000 0.944 368 T HN 1.075 nan 8.240 nan 0.000 0.516 369 R N -0.773 119.639 120.500 -0.147 0.000 2.728 369 R HA 0.360 4.881 4.340 0.303 0.000 0.274 369 R C -2.153 174.049 176.300 -0.164 0.000 1.032 369 R CA -1.041 54.993 56.100 -0.110 0.000 0.866 369 R CB 0.239 30.503 30.300 -0.059 0.000 1.263 369 R HN -0.121 nan 8.270 nan 0.000 0.475 370 D N 1.143 121.469 120.400 -0.122 0.000 2.493 370 D HA 0.172 4.994 4.640 0.303 0.000 0.240 370 D C -0.623 175.554 176.300 -0.205 0.000 1.142 370 D CA 0.499 54.375 54.000 -0.208 0.000 0.872 370 D CB 1.746 42.554 40.800 0.014 0.000 1.173 370 D HN 0.262 nan 8.370 nan 0.000 0.467 371 V N 2.993 122.687 119.914 -0.368 0.000 2.888 371 V HA 0.334 4.636 4.120 0.303 0.000 0.309 371 V C -0.866 175.158 176.094 -0.117 0.000 1.114 371 V CA -0.999 61.197 62.300 -0.173 0.000 0.940 371 V CB 2.361 34.074 31.823 -0.183 0.000 1.021 371 V HN 0.533 nan 8.190 nan 0.000 0.426 372 R N 5.267 125.832 120.500 0.108 0.000 2.280 372 R HA 0.378 4.900 4.340 0.303 0.000 0.326 372 R C -1.512 174.935 176.300 0.244 0.000 1.080 372 R CA -0.505 55.727 56.100 0.220 0.000 1.002 372 R CB 0.522 30.971 30.300 0.248 0.000 1.136 372 R HN 0.647 nan 8.270 nan 0.000 0.509 373 F N 5.822 125.856 119.950 0.141 0.000 2.390 373 F HA 0.318 5.027 4.527 0.303 0.000 0.361 373 F C 0.514 176.430 175.800 0.192 0.000 1.124 373 F CA 0.135 58.247 58.000 0.187 0.000 1.149 373 F CB 0.179 39.332 39.000 0.254 0.000 1.160 373 F HN 0.744 nan 8.300 nan 0.000 0.501 374 R N 2.464 122.766 120.500 -0.331 0.000 3.910 374 R HA -0.376 4.145 4.340 0.303 0.000 0.415 374 R C 0.659 176.866 176.300 -0.155 0.000 0.241 374 R CA 1.782 57.707 56.100 -0.291 0.000 1.327 374 R CB -1.050 29.040 30.300 -0.351 0.000 1.012 374 R HN 0.843 nan 8.270 nan 0.000 0.557 375 N N 0.212 118.733 118.700 -0.298 0.000 2.313 375 N HA 0.124 5.045 4.740 0.303 0.000 0.207 375 N C -0.587 174.689 175.510 -0.390 0.000 1.141 375 N CA 0.212 53.053 53.050 -0.348 0.000 0.830 375 N CB 0.223 38.463 38.487 -0.412 0.000 1.008 375 N HN 0.233 nan 8.380 nan 0.000 0.481 376 Y N -0.461 119.913 120.300 0.124 0.000 2.587 376 Y HA 0.509 5.242 4.550 0.304 0.000 0.337 376 Y C -0.931 175.119 175.900 0.250 0.000 1.065 376 Y CA -1.740 56.469 58.100 0.182 0.000 1.126 376 Y CB 0.999 39.574 38.460 0.191 0.000 1.279 376 Y HN -0.083 nan 8.280 nan 0.000 0.489 377 F N 2.709 122.814 119.950 0.259 0.000 2.467 377 F HA 0.689 5.397 4.527 0.302 0.000 0.336 377 F C -1.255 174.616 175.800 0.118 0.000 1.123 377 F CA -0.905 57.188 58.000 0.155 0.000 0.964 377 F CB 0.634 39.693 39.000 0.098 0.000 1.136 377 F HN 0.295 nan 8.300 nan 0.000 0.447 378 I N 8.691 128.910 120.570 -0.585 0.000 2.382 378 I HA 0.324 4.676 4.170 0.303 0.000 0.285 378 I C -2.272 173.401 176.117 -0.740 0.000 1.007 378 I CA -2.194 58.818 61.300 -0.480 0.000 1.142 378 I CB 1.588 39.417 38.000 -0.285 0.000 1.289 378 I HN 0.380 nan 8.210 nan 0.000 0.453 379 P HA 0.025 nan 4.420 nan 0.000 0.271 379 P C -0.535 176.618 177.300 -0.245 0.000 1.218 379 P CA -0.459 62.440 63.100 -0.334 0.000 0.780 379 P CB 0.925 32.591 31.700 -0.057 0.000 0.901 380 K N 1.289 121.583 120.400 -0.177 0.000 2.561 380 K HA 0.068 4.570 4.320 0.303 0.000 0.280 380 K C 1.230 177.755 176.600 -0.125 0.000 0.975 380 K CA 1.192 57.390 56.287 -0.148 0.000 1.024 380 K CB -0.740 31.707 32.500 -0.087 0.000 0.883 380 K HN 0.800 nan 8.250 nan 0.000 0.496 381 G N 2.298 111.016 108.800 -0.136 0.000 2.205 381 G HA2 -0.261 3.881 3.960 0.303 0.000 0.261 381 G HA3 -0.261 3.881 3.960 0.303 0.000 0.261 381 G C 0.141 174.971 174.900 -0.117 0.000 0.980 381 G CA 0.521 45.555 45.100 -0.109 0.000 0.632 381 G HN 0.698 nan 8.290 nan 0.000 0.533 382 T N 2.531 116.995 114.554 -0.149 0.000 2.902 382 T HA 0.376 4.908 4.350 0.303 0.000 0.301 382 T C 0.231 174.848 174.700 -0.138 0.000 1.012 382 T CA 0.130 62.142 62.100 -0.147 0.000 1.151 382 T CB 0.926 69.686 68.868 -0.180 0.000 0.946 382 T HN 0.259 nan 8.240 nan 0.000 0.542 383 D N 2.491 122.825 120.400 -0.110 0.000 2.414 383 D HA 0.193 5.014 4.640 0.303 0.000 0.242 383 D C 0.071 176.321 176.300 -0.083 0.000 1.129 383 D CA 0.062 54.016 54.000 -0.077 0.000 0.885 383 D CB 0.674 41.441 40.800 -0.054 0.000 1.198 383 D HN 0.245 nan 8.370 nan 0.000 0.437 384 I N 2.740 123.291 120.570 -0.032 0.000 2.498 384 I HA 0.378 4.730 4.170 0.303 0.000 0.290 384 I C 0.097 176.199 176.117 -0.025 0.000 1.032 384 I CA -0.544 60.737 61.300 -0.033 0.000 1.073 384 I CB 1.579 39.616 38.000 0.061 0.000 1.251 384 I HN 0.171 nan 8.210 nan 0.000 0.426 385 I N 5.044 125.558 120.570 -0.093 0.000 2.406 385 I HA 0.295 4.646 4.170 0.303 0.000 0.290 385 I C 0.096 176.125 176.117 -0.146 0.000 0.999 385 I CA -0.459 60.789 61.300 -0.086 0.000 1.124 385 I CB 2.327 40.279 38.000 -0.079 0.000 1.289 385 I HN 0.590 nan 8.210 nan 0.000 0.441 386 T N 1.324 115.790 114.554 -0.146 0.000 2.794 386 T HA 0.287 4.819 4.350 0.303 0.000 0.280 386 T C -0.048 174.570 174.700 -0.136 0.000 0.987 386 T CA -0.725 61.264 62.100 -0.185 0.000 0.993 386 T CB 1.657 70.373 68.868 -0.254 0.000 0.939 386 T HN 0.456 nan 8.240 nan 0.000 0.449 387 S N 3.522 119.141 115.700 -0.134 0.000 2.485 387 S HA 0.246 4.897 4.470 0.303 0.000 0.312 387 S C 1.172 175.671 174.600 -0.168 0.000 1.102 387 S CA -0.914 57.207 58.200 -0.132 0.000 1.066 387 S CB -0.806 62.317 63.200 -0.128 0.000 1.102 387 S HN 0.693 nan 8.310 nan 0.000 0.519 388 L N 3.899 125.034 121.223 -0.147 0.000 2.217 388 L HA -0.045 4.476 4.340 0.303 0.000 0.211 388 L C 2.539 179.299 176.870 -0.183 0.000 1.107 388 L CA 0.954 55.707 54.840 -0.145 0.000 0.783 388 L CB -0.819 41.158 42.059 -0.137 0.000 0.919 388 L HN 0.562 nan 8.230 nan 0.000 0.442 389 T N -0.586 113.827 114.554 -0.235 0.000 2.759 389 T HA -0.179 4.352 4.350 0.303 0.000 0.269 389 T C 2.109 176.657 174.700 -0.253 0.000 1.042 389 T CA 1.700 63.586 62.100 -0.357 0.000 1.140 389 T CB -0.238 68.465 68.868 -0.275 0.000 0.864 389 T HN 0.551 nan 8.240 nan 0.000 0.455 390 S N 0.945 116.508 115.700 -0.229 0.000 2.423 390 S HA -0.035 4.617 4.470 0.303 0.000 0.231 390 S C 2.089 176.681 174.600 -0.014 0.000 1.014 390 S CA 0.638 58.700 58.200 -0.230 0.000 0.965 390 S CB -0.638 62.103 63.200 -0.765 0.000 0.785 390 S HN 0.340 nan 8.310 nan 0.000 0.495 391 V N 1.897 121.822 119.914 0.018 0.000 2.331 391 V HA 0.084 4.386 4.120 0.303 0.000 0.242 391 V C 2.495 178.803 176.094 0.357 0.000 1.034 391 V CA 1.195 63.616 62.300 0.202 0.000 1.027 391 V CB -0.811 31.088 31.823 0.126 0.000 0.667 391 V HN 0.414 nan 8.190 nan 0.000 0.457 392 L N -0.277 121.057 121.223 0.185 0.000 2.131 392 L HA -0.145 4.376 4.340 0.303 0.000 0.210 392 L C 1.820 178.901 176.870 0.351 0.000 1.092 392 L CA 1.637 56.604 54.840 0.212 0.000 0.759 392 L CB -0.589 41.462 42.059 -0.014 0.000 0.903 392 L HN 0.498 nan 8.230 nan 0.000 0.435 393 H N -1.545 117.591 119.070 0.110 0.000 2.487 393 H HA 0.094 4.832 4.556 0.303 0.000 0.290 393 H C -0.002 175.411 175.328 0.141 0.000 1.081 393 H CA -0.648 55.451 56.048 0.085 0.000 1.116 393 H CB 0.356 30.122 29.762 0.006 0.000 1.560 393 H HN 0.175 nan 8.280 nan 0.000 0.548 394 D N 2.549 123.148 120.400 0.332 0.000 2.434 394 D HA -0.082 4.739 4.640 0.303 0.000 0.252 394 D C 1.138 177.468 176.300 0.050 0.000 1.185 394 D CA 0.204 54.307 54.000 0.172 0.000 0.886 394 D CB 1.038 41.925 40.800 0.145 0.000 1.148 394 D HN 0.624 nan 8.370 nan 0.000 0.483 395 E N 3.440 123.659 120.200 0.033 0.000 2.338 395 E HA -0.202 4.330 4.350 0.303 0.000 0.197 395 E C 1.448 177.992 176.600 -0.094 0.000 1.007 395 E CA 0.630 57.024 56.400 -0.009 0.000 0.849 395 E CB 0.127 29.839 29.700 0.020 0.000 0.774 395 E HN 0.410 nan 8.360 nan 0.000 0.506 396 K N 0.853 121.155 120.400 -0.163 0.000 2.128 396 K HA 0.079 4.581 4.320 0.303 0.000 0.202 396 K C 2.179 178.516 176.600 -0.439 0.000 1.050 396 K CA 0.804 56.951 56.287 -0.232 0.000 0.966 396 K CB -0.033 32.356 32.500 -0.185 0.000 0.759 396 K HN 0.135 nan 8.250 nan 0.000 0.454 397 A N 0.422 122.797 122.820 -0.742 0.000 1.968 397 A HA 0.039 4.541 4.320 0.303 0.000 0.217 397 A C 0.312 177.121 177.584 -1.293 0.000 1.169 397 A CA 0.749 52.024 52.037 -1.269 0.000 0.638 397 A CB -0.088 17.624 19.000 -2.147 0.000 0.812 397 A HN 0.277 nan 8.150 nan 0.000 0.446 398 F N -0.584 119.107 119.950 -0.431 0.000 2.824 398 F HA 0.347 5.056 4.527 0.302 0.000 0.375 398 F C -2.829 172.773 175.800 -0.330 0.000 1.190 398 F CA -2.372 55.298 58.000 -0.551 0.000 1.180 398 F CB 1.292 39.816 39.000 -0.793 0.000 1.477 398 F HN -0.119 nan 8.300 nan 0.000 0.542 399 P HA -0.044 nan 4.420 nan 0.000 0.261 399 P C -0.208 177.201 177.300 0.181 0.000 1.183 399 P CA 0.668 63.800 63.100 0.053 0.000 0.761 399 P CB 0.261 31.980 31.700 0.031 0.000 0.785 400 N N 2.360 121.123 118.700 0.106 0.000 2.726 400 N HA -0.114 4.808 4.740 0.303 0.000 0.253 400 N C -1.500 174.105 175.510 0.158 0.000 1.059 400 N CA 0.238 53.359 53.050 0.118 0.000 0.701 400 N CB -0.976 37.578 38.487 0.112 0.000 0.899 400 N HN 0.421 nan 8.380 nan 0.000 0.548 401 P HA -0.139 nan 4.420 nan 0.000 0.221 401 P C 0.882 178.109 177.300 -0.120 0.000 1.145 401 P CA 1.127 64.202 63.100 -0.041 0.000 0.795 401 P CB 0.333 32.030 31.700 -0.004 0.000 0.775 402 K N -0.364 120.014 120.400 -0.036 0.000 2.404 402 K HA 0.187 4.689 4.320 0.303 0.000 0.194 402 K C 0.486 177.232 176.600 0.244 0.000 1.023 402 K CA -0.172 56.091 56.287 -0.041 0.000 1.094 402 K CB 0.221 32.711 32.500 -0.015 0.000 0.841 402 K HN 0.138 nan 8.250 nan 0.000 0.523 403 V N 1.968 122.041 119.914 0.266 0.000 2.435 403 V HA 0.235 4.537 4.120 0.303 0.000 0.290 403 V C -0.341 175.886 176.094 0.222 0.000 1.030 403 V CA -1.121 61.334 62.300 0.259 0.000 0.881 403 V CB 1.136 33.030 31.823 0.119 0.000 0.983 403 V HN 0.068 nan 8.190 nan 0.000 0.445 404 F N 4.907 124.731 119.950 -0.210 0.000 2.502 404 F HA 0.484 5.192 4.527 0.303 0.000 0.371 404 F C 0.006 175.559 175.800 -0.413 0.000 1.083 404 F CA 0.199 57.883 58.000 -0.526 0.000 1.174 404 F CB 0.334 38.708 39.000 -1.043 0.000 1.096 404 F HN 0.597 nan 8.300 nan 0.000 0.545 405 D N 8.221 128.125 120.400 -0.826 0.000 2.452 405 D HA 0.278 5.100 4.640 0.303 0.000 0.226 405 D C -2.390 173.493 176.300 -0.696 0.000 1.366 405 D CA -1.873 51.679 54.000 -0.747 0.000 0.986 405 D CB 2.041 42.440 40.800 -0.669 0.000 1.420 405 D HN 0.139 nan 8.370 nan 0.000 0.583 406 P HA 0.015 nan 4.420 nan 0.000 0.221 406 P C 1.395 178.578 177.300 -0.194 0.000 1.145 406 P CA 0.976 63.844 63.100 -0.388 0.000 0.795 406 P CB 0.315 31.721 31.700 -0.490 0.000 0.775 407 G N -1.199 107.456 108.800 -0.241 0.000 2.501 407 G HA2 -0.267 3.875 3.960 0.303 0.000 0.220 407 G HA3 -0.267 3.875 3.960 0.303 0.000 0.220 407 G C 1.098 175.896 174.900 -0.170 0.000 1.114 407 G CA 0.570 45.565 45.100 -0.175 0.000 0.757 407 G HN 0.393 nan 8.290 nan 0.000 0.559 408 H N -1.443 117.525 119.070 -0.170 0.000 2.518 408 H HA 0.052 4.789 4.556 0.303 0.000 0.289 408 H C 0.675 175.660 175.328 -0.572 0.000 1.051 408 H CA 0.566 56.437 56.048 -0.295 0.000 1.280 408 H CB 0.025 29.597 29.762 -0.317 0.000 1.380 408 H HN 0.464 nan 8.280 nan 0.000 0.566 409 F N -0.016 119.873 119.950 -0.101 0.000 2.814 409 F HA 0.244 4.953 4.527 0.302 0.000 0.326 409 F C -0.765 174.768 175.800 -0.445 0.000 1.159 409 F CA -0.388 57.392 58.000 -0.367 0.000 1.234 409 F CB 0.954 39.691 39.000 -0.438 0.000 1.016 409 F HN -0.068 nan 8.300 nan 0.000 0.510 410 L N 0.949 122.087 121.223 -0.142 0.000 2.408 410 L HA 0.402 4.924 4.340 0.303 0.000 0.268 410 L C -0.425 176.389 176.870 -0.092 0.000 0.986 410 L CA -1.016 53.771 54.840 -0.089 0.000 0.820 410 L CB 1.547 43.602 42.059 -0.007 0.000 1.303 410 L HN 0.092 nan 8.230 nan 0.000 0.411 411 D N 0.885 121.244 120.400 -0.068 0.000 2.432 411 D HA 0.204 5.026 4.640 0.303 0.000 0.258 411 D C 0.545 176.826 176.300 -0.032 0.000 1.146 411 D CA -0.379 53.586 54.000 -0.059 0.000 1.015 411 D CB 0.766 41.535 40.800 -0.052 0.000 1.107 411 D HN 0.354 nan 8.370 nan 0.000 0.529 412 E N -0.432 119.749 120.200 -0.031 0.000 2.396 412 E HA -0.083 4.449 4.350 0.303 0.000 0.200 412 E C 0.895 177.490 176.600 -0.009 0.000 1.023 412 E CA 0.702 57.089 56.400 -0.021 0.000 0.857 412 E CB -0.291 29.395 29.700 -0.024 0.000 0.775 412 E HN 0.391 nan 8.360 nan 0.000 0.525 413 S N -0.933 114.765 115.700 -0.003 0.000 2.557 413 S HA 0.270 4.922 4.470 0.303 0.000 0.223 413 S C 1.256 175.869 174.600 0.021 0.000 0.969 413 S CA 0.391 58.595 58.200 0.007 0.000 0.927 413 S CB 0.837 64.042 63.200 0.007 0.000 0.806 413 S HN 0.416 nan 8.310 nan 0.000 0.489 414 G N 2.070 110.887 108.800 0.028 0.000 2.148 414 G HA2 -0.263 3.879 3.960 0.303 0.000 0.254 414 G HA3 -0.263 3.879 3.960 0.303 0.000 0.254 414 G C -0.221 174.728 174.900 0.082 0.000 0.981 414 G CA -0.105 45.031 45.100 0.060 0.000 0.670 414 G HN 0.557 nan 8.290 nan 0.000 0.528 415 N N -0.862 117.874 118.700 0.060 0.000 2.495 415 N HA 0.577 5.498 4.740 0.303 0.000 0.280 415 N C -0.151 175.415 175.510 0.093 0.000 1.168 415 N CA -0.757 52.344 53.050 0.086 0.000 0.978 415 N CB 0.846 39.370 38.487 0.061 0.000 1.191 415 N HN 0.178 nan 8.380 nan 0.000 0.497 416 F N 1.523 121.473 119.950 0.000 0.000 2.538 416 F HA 0.070 4.779 4.527 0.303 0.000 0.371 416 F C 0.440 176.229 175.800 -0.020 0.000 1.087 416 F CA 0.255 58.242 58.000 -0.023 0.000 1.250 416 F CB 0.450 39.409 39.000 -0.069 0.000 1.110 416 F HN 0.241 nan 8.300 nan 0.000 0.570 417 K N 7.114 127.018 120.400 -0.828 0.000 2.425 417 K HA 0.287 4.788 4.320 0.303 0.000 0.259 417 K C -0.613 175.599 176.600 -0.646 0.000 0.978 417 K CA -0.729 55.241 56.287 -0.529 0.000 0.883 417 K CB 0.829 33.141 32.500 -0.314 0.000 1.110 417 K HN 0.644 nan 8.250 nan 0.000 0.436 418 K N 1.083 121.318 120.400 -0.275 0.000 2.187 418 K HA 0.138 4.639 4.320 0.303 0.000 0.247 418 K C -0.305 176.321 176.600 0.043 0.000 1.019 418 K CA -0.096 56.194 56.287 0.004 0.000 0.893 418 K CB 1.113 33.712 32.500 0.164 0.000 1.025 418 K HN 0.458 nan 8.250 nan 0.000 0.500 419 S N 0.011 115.846 115.700 0.225 0.000 2.543 419 S HA 0.131 4.783 4.470 0.303 0.000 0.271 419 S C -0.357 174.437 174.600 0.323 0.000 1.148 419 S CA -0.811 57.501 58.200 0.186 0.000 0.914 419 S CB 1.149 64.443 63.200 0.157 0.000 1.096 419 S HN 0.552 nan 8.310 nan 0.000 0.471 420 D N 2.384 122.915 120.400 0.219 0.000 2.310 420 D HA -0.027 4.794 4.640 0.303 0.000 0.212 420 D C 0.510 176.923 176.300 0.188 0.000 0.965 420 D CA 1.193 55.309 54.000 0.194 0.000 0.879 420 D CB 0.016 40.846 40.800 0.051 0.000 0.921 420 D HN 0.650 nan 8.370 nan 0.000 0.510 421 Y N -0.557 119.737 120.300 -0.010 0.000 2.490 421 Y HA 0.089 4.821 4.550 0.303 0.000 0.281 421 Y C 0.551 176.731 175.900 0.467 0.000 1.174 421 Y CA -0.606 57.568 58.100 0.123 0.000 1.295 421 Y CB -0.498 37.919 38.460 -0.071 0.000 1.062 421 Y HN -0.157 nan 8.280 nan 0.000 0.522 422 F N 1.665 121.958 119.950 0.570 0.000 2.509 422 F HA 0.263 4.973 4.527 0.304 0.000 0.350 422 F C 0.474 176.483 175.800 0.348 0.000 1.220 422 F CA -0.244 58.073 58.000 0.529 0.000 1.151 422 F CB -0.001 39.382 39.000 0.639 0.000 1.379 422 F HN -0.030 nan 8.300 nan 0.000 0.610 423 M N 8.853 128.387 119.600 -0.111 0.000 3.004 423 M HA 0.230 4.892 4.480 0.303 0.000 0.365 423 M C -1.813 174.329 176.300 -0.264 0.000 1.317 423 M CA -1.239 53.990 55.300 -0.119 0.000 0.821 423 M CB 0.494 33.109 32.600 0.026 0.000 1.387 423 M HN 0.223 nan 8.290 nan 0.000 0.501 424 P HA -0.052 nan 4.420 nan 0.000 0.226 424 P C 0.499 177.494 177.300 -0.509 0.000 1.153 424 P CA 1.126 63.891 63.100 -0.559 0.000 0.777 424 P CB -0.049 31.173 31.700 -0.796 0.000 0.794 425 F N -0.400 119.433 119.950 -0.195 0.000 2.660 425 F HA 0.286 4.994 4.527 0.303 0.000 0.302 425 F C 1.507 177.279 175.800 -0.047 0.000 1.103 425 F CA 0.152 58.100 58.000 -0.088 0.000 1.340 425 F CB -0.316 38.653 39.000 -0.052 0.000 1.048 425 F HN -0.065 nan 8.300 nan 0.000 0.551 426 S N 0.021 115.756 115.700 0.058 0.000 3.630 426 S HA 0.122 4.773 4.470 0.303 0.000 0.634 426 S C -0.447 174.191 174.600 0.063 0.000 2.333 426 S CA -0.142 58.081 58.200 0.038 0.000 2.607 426 S CB -1.069 62.174 63.200 0.072 0.000 0.329 426 S HN 1.088 nan 8.310 nan 0.000 1.712 427 A N -0.173 122.674 122.820 0.044 0.000 2.599 427 A HA 0.892 5.393 4.320 0.303 0.000 0.290 427 A C 0.826 178.443 177.584 0.054 0.000 1.101 427 A CA 0.872 52.938 52.037 0.047 0.000 0.674 427 A CB 0.436 19.442 19.000 0.010 0.000 1.277 427 A HN 2.978 nan 8.150 nan 0.000 0.419 428 G N 0.443 109.282 108.800 0.065 0.000 2.632 428 G HA2 -0.147 3.995 3.960 0.303 0.000 0.224 428 G HA3 -0.147 3.995 3.960 0.303 0.000 0.224 428 G C 0.576 175.567 174.900 0.152 0.000 1.341 428 G CA 0.271 45.426 45.100 0.090 0.000 0.880 428 G HN 0.975 nan 8.290 nan 0.000 0.566 429 K N 0.137 120.660 120.400 0.205 0.000 2.211 429 K HA -0.055 4.446 4.320 0.303 0.000 0.204 429 K C 2.206 179.066 176.600 0.434 0.000 1.047 429 K CA 1.293 57.772 56.287 0.319 0.000 0.935 429 K CB -0.075 32.669 32.500 0.406 0.000 0.728 429 K HN 0.340 nan 8.250 nan 0.000 0.452 430 R N 0.357 121.049 120.500 0.319 0.000 2.362 430 R HA 0.188 4.710 4.340 0.303 0.000 0.227 430 R C 0.835 177.262 176.300 0.212 0.000 0.905 430 R CA -0.263 55.999 56.100 0.270 0.000 1.067 430 R CB -0.145 30.171 30.300 0.026 0.000 1.078 430 R HN 0.248 nan 8.270 nan 0.000 0.516 431 M N 1.071 120.786 119.600 0.191 0.000 2.235 431 M HA -0.111 4.551 4.480 0.303 0.000 0.336 431 M C 0.364 176.740 176.300 0.126 0.000 1.146 431 M CA 0.586 55.974 55.300 0.146 0.000 1.018 431 M CB 0.471 33.142 32.600 0.117 0.000 1.694 431 M HN 0.164 nan 8.290 nan 0.000 0.451 432 C N 5.977 125.358 119.300 0.135 0.000 2.155 432 C HA -0.033 4.609 4.460 0.303 0.000 0.396 432 C C 1.691 176.702 174.990 0.035 0.000 1.545 432 C CA -0.074 59.013 59.018 0.115 0.000 1.442 432 C CB -1.049 26.840 27.740 0.249 0.000 2.553 432 C HN 0.850 nan 8.230 nan 0.000 0.598 433 V N 6.132 126.062 119.914 0.028 0.000 2.548 433 V HA 0.002 4.304 4.120 0.303 0.000 0.249 433 V C 2.263 178.327 176.094 -0.049 0.000 1.055 433 V CA 2.369 64.667 62.300 -0.004 0.000 1.065 433 V CB -0.626 31.204 31.823 0.012 0.000 0.681 433 V HN 1.083 nan 8.190 nan 0.000 0.462 434 G N -1.069 107.700 108.800 -0.051 0.000 3.371 434 G HA2 0.001 4.142 3.960 0.303 0.000 0.248 434 G HA3 0.001 4.142 3.960 0.303 0.000 0.248 434 G C 1.167 175.982 174.900 -0.140 0.000 1.161 434 G CA 0.267 45.319 45.100 -0.080 0.000 0.796 434 G HN 0.525 nan 8.290 nan 0.000 0.539 435 E N 0.656 120.696 120.200 -0.266 0.000 2.086 435 E HA -0.164 4.368 4.350 0.303 0.000 0.200 435 E C 2.488 178.780 176.600 -0.513 0.000 1.012 435 E CA 1.481 57.452 56.400 -0.715 0.000 0.812 435 E CB -0.398 28.818 29.700 -0.807 0.000 0.743 435 E HN 0.315 nan 8.360 nan 0.000 0.453 436 G N 1.559 110.182 108.800 -0.294 0.000 2.421 436 G HA2 -0.267 3.874 3.960 0.303 0.000 0.216 436 G HA3 -0.267 3.874 3.960 0.303 0.000 0.216 436 G C 1.610 176.418 174.900 -0.153 0.000 1.171 436 G CA 0.752 45.733 45.100 -0.199 0.000 0.775 436 G HN 0.338 nan 8.290 nan 0.000 0.543 437 L N 0.580 121.723 121.223 -0.134 0.000 2.046 437 L HA 0.009 4.531 4.340 0.303 0.000 0.208 437 L C 3.213 180.040 176.870 -0.072 0.000 1.077 437 L CA 1.641 56.417 54.840 -0.106 0.000 0.747 437 L CB -0.240 41.758 42.059 -0.101 0.000 0.896 437 L HN 0.281 nan 8.230 nan 0.000 0.432 438 A N -0.103 122.695 122.820 -0.037 0.000 1.877 438 A HA -0.216 4.286 4.320 0.303 0.000 0.216 438 A C 2.296 179.933 177.584 0.089 0.000 1.186 438 A CA 1.630 53.714 52.037 0.077 0.000 0.620 438 A CB -0.529 18.626 19.000 0.259 0.000 0.822 438 A HN 0.453 nan 8.150 nan 0.000 0.443 439 R N -1.117 119.405 120.500 0.035 0.000 2.096 439 R HA -0.039 4.483 4.340 0.303 0.000 0.235 439 R C 2.242 178.558 176.300 0.027 0.000 1.127 439 R CA 1.582 57.712 56.100 0.050 0.000 0.968 439 R CB -0.367 29.919 30.300 -0.023 0.000 0.861 439 R HN 0.547 nan 8.270 nan 0.000 0.440 440 M N 0.236 119.815 119.600 -0.034 0.000 2.099 440 M HA -0.154 4.508 4.480 0.303 0.000 0.262 440 M C 1.945 178.181 176.300 -0.107 0.000 1.067 440 M CA 1.671 56.945 55.300 -0.044 0.000 1.124 440 M CB -0.183 32.358 32.600 -0.097 0.000 1.353 440 M HN 0.147 nan 8.290 nan 0.000 0.410 441 E N 0.512 120.605 120.200 -0.177 0.000 2.058 441 E HA -0.200 4.332 4.350 0.303 0.000 0.194 441 E C 2.025 178.496 176.600 -0.216 0.000 0.997 441 E CA 1.262 57.422 56.400 -0.399 0.000 0.801 441 E CB -0.263 29.340 29.700 -0.161 0.000 0.746 441 E HN 0.489 nan 8.360 nan 0.000 0.450 442 L N 0.000 121.240 121.223 0.028 0.000 2.017 442 L HA -0.185 4.337 4.340 0.303 0.000 0.208 442 L C 2.497 179.420 176.870 0.088 0.000 1.073 442 L CA 1.186 56.096 54.840 0.117 0.000 0.745 442 L CB -0.505 41.638 42.059 0.141 0.000 0.894 442 L HN 0.132 nan 8.230 nan 0.000 0.432 443 F N 0.743 120.674 119.950 -0.032 0.000 2.102 443 F HA -0.215 4.494 4.527 0.303 0.000 0.298 443 F C 2.242 178.026 175.800 -0.028 0.000 1.105 443 F CA 1.580 59.563 58.000 -0.028 0.000 1.239 443 F CB -0.043 38.924 39.000 -0.055 0.000 0.991 443 F HN -0.137 nan 8.300 nan 0.000 0.474 444 L N -1.224 119.915 121.223 -0.141 0.000 2.156 444 L HA -0.164 4.358 4.340 0.303 0.000 0.208 444 L C 2.269 179.075 176.870 -0.107 0.000 1.095 444 L CA 0.583 55.298 54.840 -0.209 0.000 0.770 444 L CB -0.735 41.221 42.059 -0.173 0.000 0.914 444 L HN 0.107 nan 8.230 nan 0.000 0.439 445 F N 0.094 120.025 119.950 -0.032 0.000 2.128 445 F HA -0.090 4.618 4.527 0.303 0.000 0.295 445 F C 2.286 178.078 175.800 -0.013 0.000 1.100 445 F CA 0.830 58.827 58.000 -0.005 0.000 1.260 445 F CB -0.880 38.132 39.000 0.020 0.000 1.009 445 F HN -0.098 nan 8.300 nan 0.000 0.476 446 L N -0.294 121.022 121.223 0.155 0.000 2.046 446 L HA -0.214 4.308 4.340 0.303 0.000 0.208 446 L C 2.573 179.447 176.870 0.006 0.000 1.077 446 L CA 1.975 56.866 54.840 0.085 0.000 0.747 446 L CB -1.278 40.819 42.059 0.064 0.000 0.896 446 L HN 0.270 nan 8.230 nan 0.000 0.432 447 T N -4.453 110.006 114.554 -0.159 0.000 2.821 447 T HA -0.107 4.425 4.350 0.303 0.000 0.267 447 T C 1.982 176.646 174.700 -0.060 0.000 1.046 447 T CA 1.321 63.307 62.100 -0.190 0.000 1.139 447 T CB -0.322 68.266 68.868 -0.465 0.000 0.871 447 T HN 0.157 nan 8.240 nan 0.000 0.454 448 S N 1.303 116.997 115.700 -0.010 0.000 2.402 448 S HA 0.133 4.785 4.470 0.303 0.000 0.229 448 S C 1.941 176.622 174.600 0.134 0.000 1.021 448 S CA 0.883 59.119 58.200 0.061 0.000 0.974 448 S CB -0.447 62.821 63.200 0.113 0.000 0.800 448 S HN 0.482 nan 8.310 nan 0.000 0.484 449 I N 1.192 121.874 120.570 0.186 0.000 2.163 449 I HA -0.127 4.225 4.170 0.303 0.000 0.240 449 I C 1.902 178.211 176.117 0.320 0.000 1.081 449 I CA 1.129 62.619 61.300 0.316 0.000 1.353 449 I CB -0.277 37.882 38.000 0.265 0.000 1.054 449 I HN 0.218 nan 8.210 nan 0.000 0.407 450 L N 0.240 121.572 121.223 0.181 0.000 2.362 450 L HA -0.191 4.331 4.340 0.303 0.000 0.219 450 L C 2.542 179.459 176.870 0.078 0.000 1.134 450 L CA 0.914 55.836 54.840 0.137 0.000 0.807 450 L CB -0.453 41.663 42.059 0.094 0.000 0.927 450 L HN 0.404 nan 8.230 nan 0.000 0.447 451 Q N 0.091 119.916 119.800 0.041 0.000 2.187 451 Q HA -0.114 4.408 4.340 0.303 0.000 0.199 451 Q C 1.440 177.391 176.000 -0.082 0.000 0.957 451 Q CA 0.982 56.773 55.803 -0.020 0.000 0.857 451 Q CB 0.318 29.036 28.738 -0.032 0.000 0.929 451 Q HN 0.545 nan 8.270 nan 0.000 0.453 452 N N -1.143 117.487 118.700 -0.117 0.000 2.282 452 N HA 0.128 5.049 4.740 0.303 0.000 0.185 452 N C -0.844 174.260 175.510 -0.676 0.000 1.099 452 N CA 0.299 53.091 53.050 -0.430 0.000 0.878 452 N CB 0.795 38.925 38.487 -0.596 0.000 0.993 452 N HN 0.019 nan 8.380 nan 0.000 0.481 453 F N 0.512 120.487 119.950 0.043 0.000 2.626 453 F HA 0.415 5.124 4.527 0.303 0.000 0.311 453 F C -0.101 175.720 175.800 0.035 0.000 1.088 453 F CA -1.003 57.034 58.000 0.060 0.000 0.949 453 F CB 1.660 40.777 39.000 0.194 0.000 1.322 453 F HN -0.493 nan 8.300 nan 0.000 0.461 454 K N 2.238 122.770 120.400 0.219 0.000 2.164 454 K HA 0.662 5.164 4.320 0.303 0.000 0.258 454 K C -1.232 175.399 176.600 0.052 0.000 0.951 454 K CA -0.750 55.594 56.287 0.095 0.000 0.844 454 K CB 1.978 34.504 32.500 0.043 0.000 1.099 454 K HN 0.477 nan 8.250 nan 0.000 0.435 455 L N 2.665 123.875 121.223 -0.021 0.000 2.275 455 L HA 0.313 4.835 4.340 0.303 0.000 0.288 455 L C -0.056 176.743 176.870 -0.118 0.000 1.046 455 L CA -0.492 54.262 54.840 -0.143 0.000 0.805 455 L CB 1.147 43.117 42.059 -0.150 0.000 1.193 455 L HN 0.556 nan 8.230 nan 0.000 0.426 456 Q N 3.111 122.821 119.800 -0.151 0.000 2.327 456 Q HA 0.376 4.898 4.340 0.303 0.000 0.270 456 Q C -0.884 175.055 176.000 -0.101 0.000 1.022 456 Q CA -0.564 55.181 55.803 -0.096 0.000 0.773 456 Q CB 2.109 30.811 28.738 -0.060 0.000 1.251 456 Q HN 0.790 nan 8.270 nan 0.000 0.457 457 S N 3.379 119.033 115.700 -0.078 0.000 2.632 457 S HA 0.349 5.000 4.470 0.303 0.000 0.271 457 S C 1.161 175.738 174.600 -0.039 0.000 1.260 457 S CA -0.783 57.382 58.200 -0.058 0.000 1.010 457 S CB 0.876 64.036 63.200 -0.067 0.000 0.965 457 S HN 0.760 nan 8.310 nan 0.000 0.534 458 L N 0.837 122.047 121.223 -0.023 0.000 2.240 458 L HA 0.111 4.633 4.340 0.303 0.000 0.211 458 L C 0.835 177.694 176.870 -0.018 0.000 1.106 458 L CA 0.281 55.111 54.840 -0.017 0.000 0.793 458 L CB -0.737 41.316 42.059 -0.009 0.000 0.927 458 L HN 0.706 nan 8.230 nan 0.000 0.446 459 V N -4.121 115.779 119.914 -0.022 0.000 3.103 459 V HA 0.422 4.724 4.120 0.303 0.000 0.318 459 V C -0.047 176.025 176.094 -0.037 0.000 1.114 459 V CA -1.166 61.118 62.300 -0.025 0.000 1.020 459 V CB 1.853 33.663 31.823 -0.022 0.000 1.085 459 V HN -0.007 nan 8.190 nan 0.000 0.446 460 E N 1.932 122.111 120.200 -0.035 0.000 2.383 460 E HA 0.205 4.736 4.350 0.303 0.000 0.264 460 E C -1.827 174.737 176.600 -0.060 0.000 1.050 460 E CA -1.373 55.001 56.400 -0.042 0.000 0.896 460 E CB 1.313 30.994 29.700 -0.031 0.000 0.982 460 E HN 0.546 nan 8.360 nan 0.000 0.424 461 P HA -0.279 nan 4.420 nan 0.000 0.217 461 P C 1.182 178.420 177.300 -0.103 0.000 1.151 461 P CA 1.924 64.953 63.100 -0.118 0.000 0.849 461 P CB 0.069 31.692 31.700 -0.128 0.000 0.787 462 K N -1.049 119.311 120.400 -0.067 0.000 2.280 462 K HA -0.135 4.367 4.320 0.303 0.000 0.202 462 K C 0.599 177.177 176.600 -0.037 0.000 1.047 462 K CA 1.637 57.897 56.287 -0.045 0.000 0.942 462 K CB -0.551 31.933 32.500 -0.026 0.000 0.739 462 K HN 0.120 nan 8.250 nan 0.000 0.457 463 D N 0.585 120.961 120.400 -0.040 0.000 2.369 463 D HA 0.073 4.895 4.640 0.303 0.000 0.211 463 D C -0.416 175.863 176.300 -0.036 0.000 1.077 463 D CA -0.114 53.869 54.000 -0.030 0.000 0.842 463 D CB 0.235 41.021 40.800 -0.023 0.000 0.947 463 D HN 0.072 nan 8.370 nan 0.000 0.509 464 L N 1.876 123.063 121.223 -0.060 0.000 2.281 464 L HA 0.189 4.710 4.340 0.303 0.000 0.285 464 L C -0.181 176.652 176.870 -0.061 0.000 1.074 464 L CA -0.452 54.343 54.840 -0.075 0.000 0.817 464 L CB 0.996 42.978 42.059 -0.128 0.000 1.168 464 L HN -0.241 nan 8.230 nan 0.000 0.434 465 D N 3.893 124.270 120.400 -0.038 0.000 2.317 465 D HA 0.210 5.032 4.640 0.303 0.000 0.252 465 D C 0.553 176.846 176.300 -0.011 0.000 1.174 465 D CA -0.119 53.875 54.000 -0.010 0.000 0.866 465 D CB 0.724 41.526 40.800 0.003 0.000 1.127 465 D HN 0.437 nan 8.370 nan 0.000 0.467 466 I N 0.251 120.846 120.570 0.042 0.000 4.081 466 I HA 0.279 4.631 4.170 0.303 0.000 0.333 466 I C 0.171 176.434 176.117 0.242 0.000 1.413 466 I CA -0.481 60.895 61.300 0.126 0.000 1.110 466 I CB 0.027 38.118 38.000 0.151 0.000 1.082 466 I HN 0.014 nan 8.210 nan 0.000 0.402 467 T N 3.064 117.709 114.554 0.151 0.000 2.834 467 T HA 0.639 5.171 4.350 0.303 0.000 0.298 467 T C 0.592 175.379 174.700 0.145 0.000 0.966 467 T CA 0.042 62.229 62.100 0.146 0.000 1.141 467 T CB 0.695 69.614 68.868 0.086 0.000 0.905 467 T HN 0.480 nan 8.240 nan 0.000 0.535 468 A N 3.447 126.389 122.820 0.203 0.000 2.351 468 A HA 0.582 5.083 4.320 0.303 0.000 0.257 468 A C -0.103 177.536 177.584 0.092 0.000 1.087 468 A CA -0.551 51.602 52.037 0.194 0.000 0.798 468 A CB 0.442 19.619 19.000 0.295 0.000 1.033 468 A HN 0.678 nan 8.150 nan 0.000 0.488 469 V N 2.756 122.710 119.914 0.067 0.000 2.407 469 V HA 0.242 4.544 4.120 0.303 0.000 0.291 469 V C -0.148 175.969 176.094 0.038 0.000 1.018 469 V CA -0.617 61.707 62.300 0.039 0.000 0.842 469 V CB 1.497 33.337 31.823 0.027 0.000 0.996 469 V HN 0.644 nan 8.190 nan 0.000 0.426 470 V N 5.764 125.688 119.914 0.016 0.000 2.479 470 V HA 0.115 4.417 4.120 0.303 0.000 0.281 470 V C 1.017 177.110 176.094 -0.002 0.000 1.031 470 V CA 0.405 62.704 62.300 -0.003 0.000 1.038 470 V CB 0.117 31.904 31.823 -0.060 0.000 0.981 470 V HN 0.936 nan 8.190 nan 0.000 0.478 471 N N 3.325 122.038 118.700 0.021 0.000 2.358 471 N HA 0.086 5.007 4.740 0.303 0.000 0.209 471 N C 1.528 177.044 175.510 0.011 0.000 1.033 471 N CA 0.768 53.836 53.050 0.030 0.000 1.021 471 N CB 0.062 38.585 38.487 0.060 0.000 1.244 471 N HN 0.701 nan 8.380 nan 0.000 0.523 472 G N 0.270 109.098 108.800 0.047 0.000 2.549 472 G HA2 0.052 4.194 3.960 0.303 0.000 0.219 472 G HA3 0.052 4.194 3.960 0.303 0.000 0.219 472 G C 0.618 175.433 174.900 -0.141 0.000 1.677 472 G CA 0.092 45.199 45.100 0.013 0.000 0.929 472 G HN 0.187 nan 8.290 nan 0.000 0.549 473 F N 0.037 119.998 119.950 0.019 0.000 2.714 473 F HA 0.369 5.079 4.527 0.305 0.000 0.294 473 F C 0.636 176.425 175.800 -0.017 0.000 1.120 473 F CA -0.147 57.848 58.000 -0.009 0.000 1.398 473 F CB 0.690 39.706 39.000 0.027 0.000 1.120 473 F HN -0.176 nan 8.300 nan 0.000 0.589 474 V N 0.014 120.039 119.914 0.185 0.000 2.532 474 V HA 0.258 4.560 4.120 0.303 0.000 0.295 474 V C 0.104 176.249 176.094 0.085 0.000 1.041 474 V CA -1.015 61.357 62.300 0.121 0.000 0.926 474 V CB 1.620 33.524 31.823 0.135 0.000 0.992 474 V HN -0.074 nan 8.190 nan 0.000 0.457 475 S N 3.475 119.226 115.700 0.086 0.000 2.422 475 S HA 0.388 5.039 4.470 0.303 0.000 0.283 475 S C -0.147 174.570 174.600 0.195 0.000 1.163 475 S CA -0.416 57.854 58.200 0.115 0.000 1.054 475 S CB 0.835 64.099 63.200 0.106 0.000 0.967 475 S HN 0.774 nan 8.310 nan 0.000 0.499 476 V N 2.505 122.498 119.914 0.133 0.000 2.630 476 V HA 0.762 5.064 4.120 0.303 0.000 0.305 476 V C -2.561 173.491 176.094 -0.070 0.000 1.046 476 V CA -2.747 59.596 62.300 0.071 0.000 0.934 476 V CB 1.442 33.290 31.823 0.043 0.000 1.003 476 V HN 0.517 nan 8.190 nan 0.000 0.451 477 P HA 0.439 nan 4.420 nan 0.000 0.276 477 P C -2.822 174.338 177.300 -0.233 0.000 1.244 477 P CA -1.653 61.022 63.100 -0.709 0.000 0.801 477 P CB 0.182 31.170 31.700 -1.186 0.000 1.006 478 P HA 0.083 nan 4.420 nan 0.000 0.272 478 P C 0.245 177.570 177.300 0.042 0.000 1.230 478 P CA 0.037 63.120 63.100 -0.028 0.000 0.788 478 P CB 0.219 31.913 31.700 -0.010 0.000 0.949 479 S N 1.029 116.749 115.700 0.033 0.000 2.562 479 S HA 0.412 5.064 4.470 0.303 0.000 0.281 479 S C -0.871 173.791 174.600 0.105 0.000 1.333 479 S CA 0.067 58.279 58.200 0.019 0.000 1.052 479 S CB -0.609 62.576 63.200 -0.024 0.000 0.884 479 S HN 0.404 nan 8.310 nan 0.000 0.506 480 Y N 0.807 121.067 120.300 -0.067 0.000 2.656 480 Y HA 0.653 5.384 4.550 0.302 0.000 0.334 480 Y C -1.047 174.820 175.900 -0.056 0.000 1.179 480 Y CA -1.142 56.919 58.100 -0.065 0.000 1.050 480 Y CB 0.712 39.123 38.460 -0.082 0.000 1.308 480 Y HN 0.510 nan 8.280 nan 0.000 0.456 481 Q N 2.309 122.103 119.800 -0.010 0.000 2.433 481 Q HA 0.847 5.369 4.340 0.303 0.000 0.279 481 Q C -1.402 174.610 176.000 0.020 0.000 1.105 481 Q CA -1.269 54.482 55.803 -0.087 0.000 0.815 481 Q CB 3.585 32.288 28.738 -0.057 0.000 1.403 481 Q HN 0.857 nan 8.270 nan 0.000 0.435 482 L N -2.711 118.481 121.223 -0.052 0.000 2.720 482 L HA 0.784 5.306 4.340 0.303 0.000 0.261 482 L C -1.621 175.147 176.870 -0.171 0.000 1.046 482 L CA -0.981 53.791 54.840 -0.113 0.000 0.886 482 L CB 1.767 43.717 42.059 -0.180 0.000 1.493 482 L HN 0.657 nan 8.230 nan 0.000 0.407 483 C N 0.534 119.707 119.300 -0.211 0.000 2.382 483 C HA 0.656 5.298 4.460 0.303 0.000 0.327 483 C C -0.415 174.407 174.990 -0.281 0.000 1.250 483 C CA -0.250 58.690 59.018 -0.130 0.000 1.707 483 C CB 0.795 28.512 27.740 -0.038 0.000 2.272 483 C HN 0.569 nan 8.230 nan 0.000 0.506 484 F N 3.751 123.641 119.950 -0.099 0.000 2.309 484 F HA 0.383 5.091 4.527 0.303 0.000 0.366 484 F C 0.461 176.306 175.800 0.074 0.000 1.104 484 F CA -0.459 57.431 58.000 -0.182 0.000 1.179 484 F CB 0.273 38.873 39.000 -0.667 0.000 1.437 484 F HN 0.318 nan 8.300 nan 0.000 0.528 485 I N 5.200 125.917 120.570 0.245 0.000 2.363 485 I HA 0.183 4.535 4.170 0.303 0.000 0.292 485 I C -2.275 174.014 176.117 0.286 0.000 1.075 485 I CA -2.796 58.635 61.300 0.218 0.000 1.333 485 I CB 0.152 38.204 38.000 0.087 0.000 1.415 485 I HN 0.190 nan 8.210 nan 0.000 0.502 486 P HA 0.177 nan 4.420 nan 0.000 0.265 486 P C -0.184 176.850 177.300 -0.444 0.000 1.193 486 P CA 0.095 63.104 63.100 -0.152 0.000 0.765 486 P CB 0.640 32.261 31.700 -0.132 0.000 0.823 487 I N 4.849 125.170 120.570 -0.415 0.000 2.312 487 I HA 0.322 4.674 4.170 0.303 0.000 0.290 487 I C 0.941 176.891 176.117 -0.278 0.000 1.008 487 I CA -0.169 60.937 61.300 -0.324 0.000 1.226 487 I CB 0.240 38.135 38.000 -0.174 0.000 1.371 487 I HN 0.549 nan 8.210 nan 0.000 0.468 488 H N 0.000 119.043 119.070 -0.045 0.000 2.539 488 H HA 0.000 4.738 4.556 0.303 0.000 0.296 488 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 488 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 488 H HN 0.000 nan 8.280 nan 0.000 0.496