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 1nqo_1_O DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASS DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.566 177.584 -0.030 0.000 1.274 0 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 0 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 1 V N 3.136 123.028 119.914 -0.037 0.000 2.583 1 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 1 V C 0.012 176.078 176.094 -0.046 0.000 1.051 1 V CA -0.259 62.018 62.300 -0.038 0.000 1.010 1 V CB 1.128 32.924 31.823 -0.044 0.000 0.988 1 V HN 0.465 nan 8.190 nan 0.000 0.478 2 K N 3.491 123.867 120.400 -0.039 0.000 2.276 2 K HA 0.522 4.842 4.320 -0.000 0.000 0.283 2 K C -0.841 175.714 176.600 -0.075 0.000 1.044 2 K CA -0.266 55.997 56.287 -0.040 0.000 0.944 2 K CB 1.455 33.948 32.500 -0.011 0.000 1.012 2 K HN 0.431 nan 8.250 nan 0.000 0.472 3 V N 1.489 121.350 119.914 -0.089 0.000 2.769 3 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 3 V C 0.281 176.274 176.094 -0.168 0.000 1.061 3 V CA -0.884 61.326 62.300 -0.149 0.000 0.931 3 V CB 2.100 33.848 31.823 -0.125 0.000 1.010 3 V HN 0.943 nan 8.190 nan 0.000 0.433 4 G N 2.868 111.450 108.800 -0.363 0.000 2.482 4 G HA2 0.773 4.733 3.960 -0.000 0.000 0.317 4 G HA3 0.773 4.733 3.960 -0.000 0.000 0.317 4 G C -1.202 173.495 174.900 -0.339 0.000 1.241 4 G CA -0.592 44.245 45.100 -0.439 0.000 0.967 4 G HN 0.586 nan 8.290 nan 0.000 0.482 5 I N 1.518 122.067 120.570 -0.036 0.000 2.382 5 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 5 I C -0.659 175.585 176.117 0.212 0.000 1.002 5 I CA -0.858 60.495 61.300 0.088 0.000 1.135 5 I CB 2.036 40.189 38.000 0.255 0.000 1.288 5 I HN 0.308 nan 8.210 nan 0.000 0.448 6 N N 4.985 123.803 118.700 0.197 0.000 2.485 6 N HA 0.556 5.296 4.740 -0.000 0.000 0.243 6 N C -0.184 175.510 175.510 0.308 0.000 0.987 6 N CA 0.178 53.431 53.050 0.339 0.000 0.940 6 N CB 1.050 39.797 38.487 0.433 0.000 1.122 6 N HN 0.858 nan 8.380 nan 0.000 0.509 7 G N 3.014 111.994 108.800 0.300 0.000 2.826 7 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.623 7 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.623 7 G C -0.721 174.362 174.900 0.304 0.000 1.127 7 G CA -0.820 44.435 45.100 0.258 0.000 1.165 7 G HN 0.476 nan 8.290 nan 0.000 0.504 8 F N 3.510 123.519 119.950 0.099 0.000 2.752 8 F HA 0.520 5.047 4.527 -0.000 0.000 0.332 8 F C 1.185 177.021 175.800 0.060 0.000 1.188 8 F CA -0.059 57.984 58.000 0.072 0.000 1.296 8 F CB -0.103 38.923 39.000 0.044 0.000 1.526 8 F HN 0.585 nan 8.300 nan 0.000 0.576 9 G N 1.057 109.883 108.800 0.043 0.000 2.945 9 G HA2 0.142 4.102 3.960 -0.000 0.000 0.156 9 G HA3 0.142 4.102 3.960 -0.000 0.000 0.156 9 G C 1.126 175.987 174.900 -0.064 0.000 1.375 9 G CA -0.325 44.770 45.100 -0.009 0.000 1.039 9 G HN 0.097 nan 8.290 nan 0.000 0.586 10 R N -0.558 119.941 120.500 -0.003 0.000 2.083 10 R HA -0.025 4.315 4.340 -0.000 0.000 0.237 10 R C 2.380 178.698 176.300 0.030 0.000 1.137 10 R CA 0.878 56.988 56.100 0.017 0.000 0.951 10 R CB -0.949 29.382 30.300 0.051 0.000 0.851 10 R HN 0.379 nan 8.270 nan 0.000 0.434 11 I N -0.270 120.333 120.570 0.054 0.000 2.333 11 I HA -0.036 4.134 4.170 -0.000 0.000 0.246 11 I C 2.385 178.549 176.117 0.078 0.000 1.106 11 I CA 1.233 62.592 61.300 0.098 0.000 1.411 11 I CB -1.804 36.278 38.000 0.136 0.000 1.082 11 I HN 0.185 nan 8.210 nan 0.000 0.420 12 G N 1.366 110.203 108.800 0.062 0.000 2.491 12 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 12 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 12 G C 1.864 176.731 174.900 -0.055 0.000 1.180 12 G CA 0.521 45.677 45.100 0.092 0.000 0.774 12 G HN 0.323 nan 8.290 nan 0.000 0.562 13 R N 0.023 120.297 120.500 -0.377 0.000 2.148 13 R HA 0.039 4.379 4.340 -0.000 0.000 0.223 13 R C 2.200 178.431 176.300 -0.115 0.000 1.088 13 R CA 0.796 56.566 56.100 -0.550 0.000 0.985 13 R CB -0.230 29.650 30.300 -0.700 0.000 0.880 13 R HN 0.295 nan 8.270 nan 0.000 0.451 14 N N 0.392 119.068 118.700 -0.040 0.000 2.354 14 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 14 N C 1.736 177.258 175.510 0.020 0.000 1.021 14 N CA 0.726 53.779 53.050 0.005 0.000 0.887 14 N CB 0.228 38.732 38.487 0.028 0.000 0.974 14 N HN 0.009 nan 8.380 nan 0.000 0.437 15 V N 0.836 120.783 119.914 0.055 0.000 2.548 15 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 15 V C 1.907 178.026 176.094 0.041 0.000 1.055 15 V CA 0.983 63.302 62.300 0.031 0.000 1.065 15 V CB -0.563 31.304 31.823 0.074 0.000 0.681 15 V HN 0.159 nan 8.190 nan 0.000 0.462 16 F N 1.136 121.086 119.950 -0.000 0.000 2.186 16 F HA -0.125 4.402 4.527 0.000 0.000 0.299 16 F C 2.499 178.291 175.800 -0.012 0.000 1.090 16 F CA 1.575 59.607 58.000 0.053 0.000 1.307 16 F CB -0.173 38.944 39.000 0.195 0.000 1.019 16 F HN -0.024 nan 8.300 nan 0.000 0.489 17 R N 0.067 120.664 120.500 0.163 0.000 2.066 17 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 17 R C 2.484 178.708 176.300 -0.127 0.000 1.131 17 R CA 1.271 57.401 56.100 0.050 0.000 0.955 17 R CB -0.947 29.374 30.300 0.035 0.000 0.851 17 R HN 0.372 nan 8.270 nan 0.000 0.432 18 A N 1.325 123.995 122.820 -0.250 0.000 1.902 18 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 18 A C 2.374 179.767 177.584 -0.319 0.000 1.181 18 A CA 1.692 53.427 52.037 -0.502 0.000 0.623 18 A CB -0.626 17.884 19.000 -0.817 0.000 0.818 18 A HN 0.408 nan 8.150 nan 0.000 0.443 19 A N -0.226 122.432 122.820 -0.270 0.000 1.978 19 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 19 A C 2.072 179.500 177.584 -0.259 0.000 1.170 19 A CA 1.444 53.328 52.037 -0.256 0.000 0.636 19 A CB -0.621 18.204 19.000 -0.291 0.000 0.810 19 A HN 0.496 nan 8.150 nan 0.000 0.448 20 L N -1.190 119.860 121.223 -0.288 0.000 2.261 20 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 20 L C 2.129 178.923 176.870 -0.127 0.000 1.114 20 L CA 1.449 56.159 54.840 -0.216 0.000 0.777 20 L CB -0.278 41.685 42.059 -0.160 0.000 0.910 20 L HN 0.378 nan 8.230 nan 0.000 0.440 21 K N -1.003 119.327 120.400 -0.117 0.000 2.367 21 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 21 K C 0.549 177.111 176.600 -0.063 0.000 1.027 21 K CA -0.147 56.101 56.287 -0.066 0.000 1.075 21 K CB 0.216 32.698 32.500 -0.031 0.000 0.845 21 K HN 0.087 nan 8.250 nan 0.000 0.529 22 N N 1.917 120.562 118.700 -0.092 0.000 2.457 22 N HA 0.090 4.830 4.740 -0.000 0.000 0.250 22 N C -1.925 173.543 175.510 -0.070 0.000 0.982 22 N CA -1.811 51.195 53.050 -0.073 0.000 0.941 22 N CB 1.502 39.937 38.487 -0.087 0.000 1.120 22 N HN -0.112 nan 8.380 nan 0.000 0.505 23 P HA -0.057 nan 4.420 nan 0.000 0.220 23 P C 0.234 177.508 177.300 -0.044 0.000 1.148 23 P CA 0.944 64.018 63.100 -0.043 0.000 0.803 23 P CB 0.618 32.300 31.700 -0.030 0.000 0.782 24 D N 0.413 120.788 120.400 -0.043 0.000 2.317 24 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 24 D C 1.263 177.531 176.300 -0.052 0.000 0.966 24 D CA 0.562 54.537 54.000 -0.041 0.000 0.876 24 D CB 0.308 41.088 40.800 -0.034 0.000 0.927 24 D HN 0.400 nan 8.370 nan 0.000 0.519 25 I N -2.086 118.443 120.570 -0.068 0.000 2.689 25 I HA 0.523 4.693 4.170 -0.000 0.000 0.299 25 I C -1.039 175.021 176.117 -0.094 0.000 1.059 25 I CA -0.908 60.344 61.300 -0.080 0.000 1.055 25 I CB 3.011 40.956 38.000 -0.091 0.000 1.243 25 I HN -0.369 nan 8.210 nan 0.000 0.425 26 E N 4.862 125.010 120.200 -0.087 0.000 2.260 26 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 26 E C -1.768 174.784 176.600 -0.080 0.000 0.887 26 E CA -0.801 55.544 56.400 -0.092 0.000 0.777 26 E CB 2.391 32.055 29.700 -0.060 0.000 1.205 26 E HN 0.643 nan 8.360 nan 0.000 0.414 27 V N 5.587 125.438 119.914 -0.105 0.000 2.427 27 V HA 0.069 4.189 4.120 -0.000 0.000 0.268 27 V C 1.139 177.257 176.094 0.041 0.000 1.046 27 V CA -0.026 62.256 62.300 -0.030 0.000 0.970 27 V CB 0.806 32.619 31.823 -0.016 0.000 1.001 27 V HN 0.703 nan 8.190 nan 0.000 0.476 28 V N 1.756 121.703 119.914 0.055 0.000 3.661 28 V HA 0.777 4.897 4.120 -0.000 0.000 0.271 28 V C 0.590 176.748 176.094 0.106 0.000 1.315 28 V CA 0.648 62.993 62.300 0.075 0.000 1.072 28 V CB 0.174 32.034 31.823 0.062 0.000 0.830 28 V HN 0.901 nan 8.190 nan 0.000 0.443 29 A N 0.442 123.344 122.820 0.137 0.000 2.589 29 A HA 0.827 5.147 4.320 -0.000 0.000 0.296 29 A C -0.960 176.726 177.584 0.170 0.000 1.062 29 A CA 0.040 52.177 52.037 0.168 0.000 0.686 29 A CB 2.012 21.190 19.000 0.297 0.000 1.282 29 A HN 1.442 nan 8.150 nan 0.000 0.404 30 V N -0.520 119.428 119.914 0.056 0.000 2.925 30 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 30 V C -0.911 175.204 176.094 0.035 0.000 1.104 30 V CA -0.866 61.425 62.300 -0.015 0.000 0.954 30 V CB 1.899 33.407 31.823 -0.525 0.000 1.022 30 V HN 1.069 nan 8.190 nan 0.000 0.427 31 N N 1.560 120.348 118.700 0.147 0.000 2.258 31 N HA 0.720 5.460 4.740 -0.000 0.000 0.299 31 N C -0.987 174.617 175.510 0.156 0.000 1.047 31 N CA -0.102 53.027 53.050 0.132 0.000 0.814 31 N CB 2.659 41.260 38.487 0.190 0.000 1.413 31 N HN 1.101 nan 8.380 nan 0.000 0.478 32 D N 0.818 121.288 120.400 0.115 0.000 3.455 32 D HA 0.440 5.080 4.640 -0.000 0.000 0.320 32 D C -0.716 175.645 176.300 0.101 0.000 1.401 32 D CA -0.469 53.614 54.000 0.137 0.000 0.982 32 D CB 0.737 41.630 40.800 0.156 0.000 1.397 32 D HN 0.358 nan 8.370 nan 0.000 0.607 33 L N 0.567 121.845 121.223 0.091 0.000 3.202 33 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 33 L C 0.124 177.027 176.870 0.055 0.000 1.268 33 L CA -0.037 54.844 54.840 0.068 0.000 1.034 33 L CB 1.002 43.100 42.059 0.065 0.000 1.407 33 L HN 0.240 nan 8.230 nan 0.000 0.581 37 A N 1.099 123.925 122.820 0.010 0.000 1.986 37 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 37 A C 1.793 179.396 177.584 0.030 0.000 1.171 37 A CA 2.451 54.490 52.037 0.003 0.000 0.640 37 A CB -1.084 17.910 19.000 -0.010 0.000 0.811 37 A HN 0.677 nan 8.150 nan 0.000 0.451 38 N N -0.720 118.003 118.700 0.038 0.000 2.120 38 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 38 N C 1.634 177.199 175.510 0.092 0.000 1.024 38 N CA 2.314 55.398 53.050 0.056 0.000 0.852 38 N CB -0.390 38.120 38.487 0.037 0.000 1.003 38 N HN 0.382 nan 8.380 nan 0.000 0.424 39 T N 0.531 115.136 114.554 0.085 0.000 2.770 39 T HA 0.029 4.379 4.350 -0.000 0.000 0.263 39 T C 1.840 176.637 174.700 0.160 0.000 1.039 39 T CA 0.817 62.989 62.100 0.120 0.000 1.142 39 T CB -0.224 68.698 68.868 0.090 0.000 0.868 39 T HN 0.155 nan 8.240 nan 0.000 0.435 40 L N 0.840 122.145 121.223 0.137 0.000 2.083 40 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 40 L C 3.041 180.012 176.870 0.168 0.000 1.083 40 L CA 1.177 56.132 54.840 0.191 0.000 0.752 40 L CB -0.696 41.456 42.059 0.154 0.000 0.899 40 L HN 0.249 nan 8.230 nan 0.000 0.433 41 A N -0.455 122.431 122.820 0.110 0.000 1.902 41 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 41 A C 2.117 179.749 177.584 0.080 0.000 1.181 41 A CA 1.928 54.008 52.037 0.071 0.000 0.623 41 A CB -0.816 18.219 19.000 0.059 0.000 0.818 41 A HN 0.509 nan 8.150 nan 0.000 0.443 42 H N -0.197 118.915 119.070 0.070 0.000 2.387 42 H HA 0.030 4.586 4.556 0.000 0.000 0.299 42 H C 1.677 177.081 175.328 0.126 0.000 1.090 42 H CA 1.848 57.972 56.048 0.127 0.000 1.332 42 H CB -0.206 29.644 29.762 0.147 0.000 1.386 42 H HN 0.374 nan 8.280 nan 0.000 0.516 43 L N -0.643 120.618 121.223 0.063 0.000 2.109 43 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 43 L C 2.248 179.068 176.870 -0.084 0.000 1.086 43 L CA 0.598 55.435 54.840 -0.005 0.000 0.760 43 L CB -0.261 41.832 42.059 0.057 0.000 0.910 43 L HN 0.293 nan 8.230 nan 0.000 0.437 44 L N 0.074 121.251 121.223 -0.076 0.000 2.156 44 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 44 L C 2.436 179.206 176.870 -0.167 0.000 1.095 44 L CA 1.692 56.454 54.840 -0.130 0.000 0.770 44 L CB -0.474 41.537 42.059 -0.079 0.000 0.914 44 L HN 0.123 nan 8.230 nan 0.000 0.439 45 K N -1.440 118.804 120.400 -0.260 0.000 2.044 45 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 45 K C -0.378 175.853 176.600 -0.615 0.000 1.049 45 K CA 0.766 56.761 56.287 -0.487 0.000 0.945 45 K CB -0.002 32.071 32.500 -0.712 0.000 0.724 45 K HN 0.229 nan 8.250 nan 0.000 0.440 46 Y N 1.205 121.389 120.300 -0.194 0.000 2.356 46 Y HA 0.261 4.811 4.550 -0.000 0.000 0.334 46 Y C -0.774 175.052 175.900 -0.123 0.000 0.958 46 Y CA -1.378 56.622 58.100 -0.167 0.000 1.196 46 Y CB 1.229 39.537 38.460 -0.254 0.000 1.137 46 Y HN -0.024 nan 8.280 nan 0.000 0.485 47 D N 1.672 122.104 120.400 0.053 0.000 2.381 47 D HA 0.175 4.815 4.640 -0.000 0.000 0.235 47 D C 0.305 176.619 176.300 0.023 0.000 1.068 47 D CA -0.052 53.968 54.000 0.033 0.000 0.832 47 D CB 1.701 42.531 40.800 0.051 0.000 1.101 47 D HN 0.539 nan 8.370 nan 0.000 0.515 48 S N 1.928 117.634 115.700 0.009 0.000 2.419 48 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 48 S C 1.830 176.392 174.600 -0.064 0.000 1.019 48 S CA 0.634 58.829 58.200 -0.008 0.000 0.982 48 S CB 0.333 63.537 63.200 0.007 0.000 0.789 48 S HN 0.476 nan 8.310 nan 0.000 0.490 49 V N 0.181 120.011 119.914 -0.140 0.000 2.581 49 V HA 0.060 4.180 4.120 -0.000 0.000 0.240 49 V C 1.343 177.193 176.094 -0.406 0.000 1.054 49 V CA 0.831 62.935 62.300 -0.328 0.000 1.076 49 V CB -0.353 31.147 31.823 -0.539 0.000 0.748 49 V HN 0.493 nan 8.190 nan 0.000 0.474 50 H N 0.286 119.355 119.070 -0.003 0.000 2.542 50 H HA 0.477 5.033 4.556 -0.000 0.000 0.283 50 H C 1.186 176.515 175.328 0.001 0.000 1.059 50 H CA 0.772 56.819 56.048 -0.002 0.000 1.162 50 H CB 0.281 30.045 29.762 0.004 0.000 1.539 50 H HN 0.473 nan 8.280 nan 0.000 0.543 51 G N 1.636 110.480 108.800 0.073 0.000 2.782 51 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.228 51 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.228 51 G C -0.245 174.691 174.900 0.059 0.000 1.372 51 G CA -0.485 44.653 45.100 0.063 0.000 0.862 51 G HN 0.455 nan 8.290 nan 0.000 0.547 52 R N -0.524 120.008 120.500 0.053 0.000 2.489 52 R HA 0.365 4.705 4.340 -0.000 0.000 0.287 52 R C 0.701 176.985 176.300 -0.027 0.000 1.053 52 R CA -0.685 55.413 56.100 -0.004 0.000 1.036 52 R CB 0.281 30.590 30.300 0.016 0.000 0.966 52 R HN 0.850 nan 8.270 nan 0.000 0.432 53 L N 3.853 125.032 121.223 -0.072 0.000 2.499 53 L HA 0.006 4.346 4.340 -0.000 0.000 0.273 53 L C -0.364 176.491 176.870 -0.024 0.000 1.195 53 L CA 0.655 55.475 54.840 -0.033 0.000 0.882 53 L CB 0.661 42.697 42.059 -0.038 0.000 1.133 53 L HN 0.619 nan 8.230 nan 0.000 0.483 54 D N 4.660 125.062 120.400 0.004 0.000 2.558 54 D HA 0.579 5.219 4.640 -0.000 0.000 0.221 54 D C -0.610 175.700 176.300 0.016 0.000 1.143 54 D CA 0.619 54.624 54.000 0.008 0.000 1.010 54 D CB -0.066 40.742 40.800 0.013 0.000 1.068 54 D HN 0.852 nan 8.370 nan 0.000 0.511 55 A N 2.422 125.249 122.820 0.011 0.000 2.567 55 A HA 0.391 4.711 4.320 -0.000 0.000 0.291 55 A C -1.069 176.525 177.584 0.017 0.000 1.048 55 A CA -0.910 51.144 52.037 0.028 0.000 0.661 55 A CB 0.900 19.939 19.000 0.064 0.000 1.288 55 A HN 0.167 nan 8.150 nan 0.000 0.424 56 E N 0.803 121.019 120.200 0.028 0.000 2.217 56 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 56 E C -0.890 175.725 176.600 0.025 0.000 1.068 56 E CA 0.142 56.554 56.400 0.021 0.000 0.882 56 E CB 1.148 30.863 29.700 0.026 0.000 1.039 56 E HN 0.438 nan 8.360 nan 0.000 0.418 57 V N 3.018 122.933 119.914 0.001 0.000 2.531 57 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 57 V C 0.031 176.125 176.094 0.000 0.000 1.034 57 V CA -0.540 61.757 62.300 -0.005 0.000 0.865 57 V CB 1.687 33.481 31.823 -0.047 0.000 0.995 57 V HN 0.773 nan 8.190 nan 0.000 0.424 58 S N 3.578 119.286 115.700 0.013 0.000 2.688 58 S HA 0.833 5.303 4.470 -0.000 0.000 0.275 58 S C -1.247 173.365 174.600 0.021 0.000 1.175 58 S CA -0.836 57.377 58.200 0.022 0.000 0.818 58 S CB 2.028 65.243 63.200 0.024 0.000 1.157 58 S HN 0.396 nan 8.310 nan 0.000 0.482 59 V N 1.676 121.605 119.914 0.025 0.000 2.495 59 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 59 V C -0.582 175.522 176.094 0.016 0.000 1.031 59 V CA -0.663 61.648 62.300 0.019 0.000 0.871 59 V CB 1.368 33.206 31.823 0.025 0.000 0.988 59 V HN 0.954 nan 8.190 nan 0.000 0.432 60 N N 3.142 121.849 118.700 0.011 0.000 3.112 60 N HA 0.485 5.225 4.740 -0.000 0.000 0.270 60 N C 0.854 176.368 175.510 0.007 0.000 1.385 60 N CA 0.934 53.990 53.050 0.011 0.000 0.986 60 N CB 0.605 39.099 38.487 0.011 0.000 1.261 60 N HN 0.949 nan 8.380 nan 0.000 0.495 61 G N 2.323 111.127 108.800 0.008 0.000 5.431 61 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.322 61 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.322 61 G C 0.754 175.656 174.900 0.003 0.000 1.370 61 G CA 0.680 45.783 45.100 0.006 0.000 0.963 61 G HN 0.583 nan 8.290 nan 0.000 0.797 62 N N 0.939 119.639 118.700 -0.001 0.000 2.159 62 N HA 0.192 4.932 4.740 -0.000 0.000 0.217 62 N C 0.309 175.812 175.510 -0.011 0.000 1.223 62 N CA 0.138 53.184 53.050 -0.005 0.000 0.896 62 N CB 0.330 38.812 38.487 -0.008 0.000 1.064 62 N HN 0.674 nan 8.380 nan 0.000 0.518 63 N N -0.285 118.409 118.700 -0.009 0.000 2.577 63 N HA 0.439 5.179 4.740 -0.000 0.000 0.285 63 N C -1.459 174.042 175.510 -0.015 0.000 1.309 63 N CA -0.727 52.313 53.050 -0.016 0.000 0.798 63 N CB 2.077 40.560 38.487 -0.007 0.000 1.463 63 N HN -0.098 nan 8.380 nan 0.000 0.518 64 L N 1.145 122.351 121.223 -0.027 0.000 2.334 64 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 64 L C -0.775 176.100 176.870 0.008 0.000 1.036 64 L CA -0.900 53.926 54.840 -0.023 0.000 0.807 64 L CB 1.659 43.673 42.059 -0.075 0.000 1.231 64 L HN 0.196 nan 8.230 nan 0.000 0.438 65 V N 3.304 123.231 119.914 0.021 0.000 2.409 65 V HA 0.363 4.483 4.120 -0.000 0.000 0.290 65 V C -0.355 175.773 176.094 0.056 0.000 1.017 65 V CA -0.539 61.785 62.300 0.040 0.000 0.841 65 V CB 2.008 33.849 31.823 0.030 0.000 1.003 65 V HN 0.409 nan 8.190 nan 0.000 0.426 66 V N 5.120 125.092 119.914 0.098 0.000 2.407 66 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 66 V C 0.296 176.452 176.094 0.103 0.000 1.018 66 V CA -0.824 61.555 62.300 0.132 0.000 0.842 66 V CB 1.451 33.446 31.823 0.286 0.000 0.996 66 V HN 0.973 nan 8.190 nan 0.000 0.426 67 N N 4.400 123.142 118.700 0.071 0.000 2.714 67 N HA -0.227 4.513 4.740 -0.000 0.000 0.253 67 N C 1.254 176.787 175.510 0.039 0.000 1.024 67 N CA 1.445 54.523 53.050 0.048 0.000 0.726 67 N CB -0.977 37.536 38.487 0.044 0.000 0.908 67 N HN 1.474 nan 8.380 nan 0.000 0.542 68 G N -1.386 107.436 108.800 0.037 0.000 2.396 68 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.242 68 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.242 68 G C 0.208 175.128 174.900 0.033 0.000 1.069 68 G CA 0.957 46.075 45.100 0.030 0.000 0.633 68 G HN 0.432 nan 8.290 nan 0.000 0.517 69 K N 1.548 121.973 120.400 0.042 0.000 2.258 69 K HA 0.438 4.758 4.320 -0.000 0.000 0.264 69 K C 0.120 176.754 176.600 0.056 0.000 1.007 69 K CA -0.207 56.107 56.287 0.045 0.000 0.941 69 K CB 1.260 33.789 32.500 0.048 0.000 0.966 69 K HN 0.588 nan 8.250 nan 0.000 0.480 70 E N 2.501 122.729 120.200 0.047 0.000 2.151 70 E HA 0.228 4.578 4.350 -0.000 0.000 0.275 70 E C -0.773 175.858 176.600 0.053 0.000 0.936 70 E CA -0.635 55.791 56.400 0.044 0.000 0.777 70 E CB 0.768 30.485 29.700 0.029 0.000 1.108 70 E HN 0.284 nan 8.360 nan 0.000 0.401 71 I N 5.939 126.541 120.570 0.053 0.000 2.339 71 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 71 I C 0.371 176.492 176.117 0.007 0.000 0.994 71 I CA -0.709 60.623 61.300 0.053 0.000 1.191 71 I CB 0.909 38.951 38.000 0.071 0.000 1.343 71 I HN 0.592 nan 8.210 nan 0.000 0.458 72 I N 6.287 126.869 120.570 0.020 0.000 2.533 72 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 72 I C 0.152 176.254 176.117 -0.026 0.000 1.109 72 I CA -0.053 61.249 61.300 0.004 0.000 1.412 72 I CB 0.746 38.761 38.000 0.026 0.000 1.396 72 I HN 0.194 nan 8.210 nan 0.000 0.543 73 V N 8.107 127.993 119.914 -0.047 0.000 2.350 73 V HA 0.265 4.385 4.120 -0.000 0.000 0.276 73 V C 0.248 176.312 176.094 -0.050 0.000 1.028 73 V CA -0.575 61.682 62.300 -0.072 0.000 0.860 73 V CB 1.109 32.886 31.823 -0.077 0.000 0.990 73 V HN 0.659 nan 8.190 nan 0.000 0.453 74 K N 3.138 123.510 120.400 -0.047 0.000 2.166 74 K HA 0.855 5.175 4.320 -0.000 0.000 0.245 74 K C -0.208 176.378 176.600 -0.022 0.000 0.967 74 K CA -0.640 55.615 56.287 -0.053 0.000 0.863 74 K CB 2.108 34.545 32.500 -0.104 0.000 1.107 74 K HN 0.652 nan 8.250 nan 0.000 0.436 75 A N 2.308 125.115 122.820 -0.021 0.000 3.410 75 A HA 0.180 4.500 4.320 -0.000 0.000 0.276 75 A C -1.048 176.538 177.584 0.004 0.000 0.995 75 A CA -0.546 51.495 52.037 0.006 0.000 0.934 75 A CB 0.320 19.324 19.000 0.006 0.000 1.191 75 A HN 0.495 nan 8.150 nan 0.000 0.511 76 E N 0.779 120.981 120.200 0.003 0.000 2.102 76 E HA 0.207 4.557 4.350 -0.000 0.000 0.263 76 E C 0.771 177.402 176.600 0.051 0.000 0.894 76 E CA -0.487 55.910 56.400 -0.004 0.000 0.746 76 E CB 1.532 31.193 29.700 -0.064 0.000 1.129 76 E HN 0.631 nan 8.360 nan 0.000 0.416 77 R N 1.997 122.535 120.500 0.063 0.000 2.120 77 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 77 R C 0.282 176.669 176.300 0.146 0.000 1.123 77 R CA 0.966 57.138 56.100 0.120 0.000 0.975 77 R CB 0.374 30.729 30.300 0.091 0.000 0.866 77 R HN 0.290 nan 8.270 nan 0.000 0.446 78 D N -0.287 120.139 120.400 0.044 0.000 2.317 78 D HA 0.120 4.760 4.640 -0.000 0.000 0.234 78 D C -1.957 174.268 176.300 -0.124 0.000 1.112 78 D CA -2.410 51.568 54.000 -0.036 0.000 0.840 78 D CB 1.910 42.685 40.800 -0.042 0.000 1.078 78 D HN -0.045 nan 8.370 nan 0.000 0.486 79 P HA -0.129 nan 4.420 nan 0.000 0.218 79 P C 1.014 178.178 177.300 -0.227 0.000 1.148 79 P CA 0.804 63.714 63.100 -0.317 0.000 0.822 79 P CB 0.344 31.575 31.700 -0.782 0.000 0.784 80 E N -0.305 119.767 120.200 -0.213 0.000 2.267 80 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 80 E C 0.767 177.294 176.600 -0.122 0.000 0.998 80 E CA 0.844 57.159 56.400 -0.141 0.000 0.830 80 E CB -0.461 29.169 29.700 -0.116 0.000 0.751 80 E HN 0.393 nan 8.360 nan 0.000 0.491 81 N N -0.384 118.233 118.700 -0.139 0.000 2.251 81 N HA 0.109 4.849 4.740 -0.000 0.000 0.217 81 N C 0.883 176.260 175.510 -0.222 0.000 1.124 81 N CA -0.290 52.675 53.050 -0.142 0.000 0.843 81 N CB 0.461 38.885 38.487 -0.106 0.000 1.024 81 N HN 0.119 nan 8.380 nan 0.000 0.501 82 L N 0.731 121.754 121.223 -0.333 0.000 2.313 82 L HA 0.119 4.459 4.340 -0.000 0.000 0.214 82 L C 1.050 177.504 176.870 -0.693 0.000 1.119 82 L CA 0.010 54.456 54.840 -0.656 0.000 0.809 82 L CB -0.281 41.131 42.059 -1.078 0.000 0.933 82 L HN 0.131 nan 8.230 nan 0.000 0.449 83 A N -0.630 121.951 122.820 -0.399 0.000 2.560 83 A HA -0.236 4.084 4.320 -0.000 0.000 0.299 83 A C 0.800 178.299 177.584 -0.141 0.000 1.484 83 A CA 0.915 52.827 52.037 -0.209 0.000 0.749 83 A CB -2.310 16.599 19.000 -0.152 0.000 1.072 83 A HN 0.653 nan 8.150 nan 0.000 0.426 84 W N -0.669 120.647 121.300 0.026 0.000 2.374 84 W HA 0.064 4.724 4.660 0.000 0.000 0.288 84 W C 2.243 178.769 176.519 0.011 0.000 1.218 84 W CA 0.850 58.207 57.345 0.021 0.000 1.245 84 W CB -0.298 29.179 29.460 0.029 0.000 1.126 84 W HN 0.706 nan 8.180 nan 0.000 0.545 85 G N 0.557 109.491 108.800 0.223 0.000 2.432 85 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 85 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 85 G C 1.208 176.161 174.900 0.088 0.000 1.135 85 G CA 1.004 46.182 45.100 0.130 0.000 0.767 85 G HN 0.318 nan 8.290 nan 0.000 0.550 86 E N -0.072 120.168 120.200 0.067 0.000 2.268 86 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 86 E C 1.976 178.606 176.600 0.050 0.000 0.995 86 E CA 0.684 57.107 56.400 0.039 0.000 0.836 86 E CB -0.076 29.628 29.700 0.008 0.000 0.763 86 E HN 0.776 nan 8.360 nan 0.000 0.491 87 I N -4.225 116.397 120.570 0.087 0.000 3.927 87 I HA 0.441 4.611 4.170 -0.000 0.000 0.332 87 I C 0.910 177.086 176.117 0.098 0.000 1.485 87 I CA -0.031 61.324 61.300 0.091 0.000 1.131 87 I CB 0.398 38.466 38.000 0.114 0.000 1.092 87 I HN 0.007 nan 8.210 nan 0.000 0.410 88 G N 1.832 110.686 108.800 0.090 0.000 2.179 88 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 88 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 88 G C 0.163 175.102 174.900 0.065 0.000 1.010 88 G CA 0.290 45.431 45.100 0.068 0.000 0.736 88 G HN 0.347 nan 8.290 nan 0.000 0.513 89 V N 0.862 120.841 119.914 0.109 0.000 2.470 89 V HA 0.208 4.328 4.120 -0.000 0.000 0.276 89 V C 1.081 177.162 176.094 -0.022 0.000 1.040 89 V CA 0.405 62.725 62.300 0.034 0.000 1.008 89 V CB 1.367 33.222 31.823 0.053 0.000 0.990 89 V HN 0.318 nan 8.190 nan 0.000 0.477 90 D N 3.695 124.057 120.400 -0.062 0.000 2.324 90 D HA 0.238 4.878 4.640 -0.000 0.000 0.212 90 D C 0.427 176.665 176.300 -0.102 0.000 0.984 90 D CA 0.943 54.910 54.000 -0.055 0.000 0.885 90 D CB 0.871 41.652 40.800 -0.031 0.000 0.996 90 D HN 0.415 nan 8.370 nan 0.000 0.505 91 I N 1.352 121.825 120.570 -0.162 0.000 2.465 91 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 91 I C -0.689 175.224 176.117 -0.340 0.000 1.014 91 I CA -0.740 60.446 61.300 -0.190 0.000 1.093 91 I CB 2.932 40.853 38.000 -0.131 0.000 1.267 91 I HN -0.394 nan 8.210 nan 0.000 0.431 92 V N 6.726 126.399 119.914 -0.400 0.000 2.495 92 V HA 0.347 4.467 4.120 -0.000 0.000 0.298 92 V C -0.105 175.786 176.094 -0.339 0.000 1.031 92 V CA -0.738 61.207 62.300 -0.591 0.000 0.871 92 V CB 2.338 33.572 31.823 -0.982 0.000 0.988 92 V HN 0.382 nan 8.190 nan 0.000 0.432 93 V N 3.848 123.608 119.914 -0.256 0.000 2.334 93 V HA 0.283 4.403 4.120 -0.000 0.000 0.267 93 V C 0.226 176.303 176.094 -0.027 0.000 1.040 93 V CA -0.472 61.776 62.300 -0.087 0.000 0.866 93 V CB 1.220 33.032 31.823 -0.019 0.000 1.019 93 V HN 0.906 nan 8.190 nan 0.000 0.468 94 E N 4.313 124.537 120.200 0.039 0.000 1.893 94 E HA 0.204 4.554 4.350 -0.000 0.000 0.269 94 E C 0.545 177.263 176.600 0.197 0.000 1.129 94 E CA -0.114 56.395 56.400 0.182 0.000 0.904 94 E CB 0.388 30.260 29.700 0.287 0.000 1.077 94 E HN 0.674 nan 8.360 nan 0.000 0.407 95 S N 1.432 117.249 115.700 0.196 0.000 2.668 95 S HA 0.064 4.534 4.470 -0.000 0.000 0.244 95 S C 0.935 175.621 174.600 0.144 0.000 1.140 95 S CA -0.016 58.282 58.200 0.163 0.000 1.134 95 S CB -0.051 63.244 63.200 0.158 0.000 0.954 95 S HN 0.413 nan 8.310 nan 0.000 0.490 96 T N -2.647 111.995 114.554 0.147 0.000 3.044 96 T HA 0.438 4.788 4.350 -0.000 0.000 0.255 96 T C 1.805 176.486 174.700 -0.030 0.000 1.073 96 T CA 0.975 63.117 62.100 0.071 0.000 1.125 96 T CB -0.431 68.468 68.868 0.051 0.000 0.908 96 T HN 1.358 nan 8.240 nan 0.000 0.480 97 G N 1.616 110.396 108.800 -0.033 0.000 2.195 97 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 97 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 97 G C 1.128 175.935 174.900 -0.156 0.000 0.984 97 G CA 0.208 45.271 45.100 -0.061 0.000 0.633 97 G HN 0.476 nan 8.290 nan 0.000 0.525 98 R N -0.645 119.638 120.500 -0.363 0.000 2.308 98 R HA 0.352 4.692 4.340 -0.000 0.000 0.202 98 R C 0.353 176.280 176.300 -0.622 0.000 0.898 98 R CA 0.182 55.928 56.100 -0.591 0.000 1.046 98 R CB -0.058 29.694 30.300 -0.913 0.000 1.026 98 R HN 0.422 nan 8.270 nan 0.000 0.512 99 F N 0.846 120.838 119.950 0.071 0.000 2.739 99 F HA 0.221 4.748 4.527 -0.000 0.000 0.345 99 F C 1.275 177.121 175.800 0.077 0.000 1.373 99 F CA -0.741 57.300 58.000 0.068 0.000 1.160 99 F CB 0.305 39.352 39.000 0.080 0.000 1.137 99 F HN -0.160 nan 8.300 nan 0.000 0.524 100 T N -3.247 111.403 114.554 0.160 0.000 3.113 100 T HA 0.099 4.449 4.350 -0.000 0.000 0.256 100 T C 0.711 175.480 174.700 0.115 0.000 1.131 100 T CA 0.148 62.322 62.100 0.125 0.000 1.074 100 T CB -0.116 68.795 68.868 0.072 0.000 0.944 100 T HN 0.125 nan 8.240 nan 0.000 0.516 101 K N 1.270 121.746 120.400 0.127 0.000 2.205 101 K HA 0.371 4.691 4.320 -0.000 0.000 0.279 101 K C 1.171 177.835 176.600 0.106 0.000 1.027 101 K CA -0.714 55.633 56.287 0.100 0.000 0.932 101 K CB 1.470 34.025 32.500 0.091 0.000 1.032 101 K HN -0.018 nan 8.250 nan 0.000 0.466 102 R N 2.614 123.164 120.500 0.084 0.000 2.105 102 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 102 R C 1.771 178.112 176.300 0.067 0.000 1.135 102 R CA 2.173 58.322 56.100 0.082 0.000 0.967 102 R CB 0.072 30.415 30.300 0.071 0.000 0.861 102 R HN 0.822 nan 8.270 nan 0.000 0.442 103 E N -0.179 120.055 120.200 0.057 0.000 2.118 103 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 103 E C 0.884 177.495 176.600 0.017 0.000 0.992 103 E CA 1.608 58.031 56.400 0.037 0.000 0.804 103 E CB -0.124 29.598 29.700 0.037 0.000 0.741 103 E HN 0.364 nan 8.360 nan 0.000 0.458 104 D N 0.992 121.417 120.400 0.042 0.000 2.149 104 D HA 0.025 4.665 4.640 -0.000 0.000 0.206 104 D C 2.084 178.317 176.300 -0.110 0.000 0.967 104 D CA 1.367 55.358 54.000 -0.014 0.000 0.848 104 D CB -0.240 40.674 40.800 0.190 0.000 0.998 104 D HN 0.324 nan 8.370 nan 0.000 0.474 105 A N 1.425 124.268 122.820 0.038 0.000 1.972 105 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 105 A C 2.266 179.882 177.584 0.053 0.000 1.169 105 A CA 1.915 54.004 52.037 0.086 0.000 0.635 105 A CB -0.587 18.526 19.000 0.189 0.000 0.810 105 A HN 0.221 nan 8.150 nan 0.000 0.446 106 A N -0.219 122.624 122.820 0.039 0.000 2.125 106 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 106 A C 1.961 179.550 177.584 0.008 0.000 1.156 106 A CA 1.612 53.679 52.037 0.051 0.000 0.671 106 A CB -0.417 18.611 19.000 0.048 0.000 0.794 106 A HN 0.591 nan 8.150 nan 0.000 0.459 107 K N -0.887 119.453 120.400 -0.100 0.000 2.147 107 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 107 K C 1.724 178.291 176.600 -0.054 0.000 1.049 107 K CA 1.338 57.539 56.287 -0.144 0.000 0.936 107 K CB -0.310 32.006 32.500 -0.306 0.000 0.722 107 K HN 0.591 nan 8.250 nan 0.000 0.446 108 H N 0.814 119.940 119.070 0.092 0.000 2.421 108 H HA -0.079 4.477 4.556 0.000 0.000 0.298 108 H C 2.119 177.572 175.328 0.208 0.000 1.087 108 H CA 1.101 57.294 56.048 0.242 0.000 1.330 108 H CB -0.152 29.716 29.762 0.177 0.000 1.388 108 H HN 0.157 nan 8.280 nan 0.000 0.526 109 L N 0.382 121.734 121.223 0.216 0.000 2.072 109 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 109 L C 2.361 179.292 176.870 0.102 0.000 1.079 109 L CA 1.052 55.971 54.840 0.131 0.000 0.752 109 L CB -0.401 41.703 42.059 0.076 0.000 0.906 109 L HN 0.197 nan 8.230 nan 0.000 0.436 110 E N 0.572 120.816 120.200 0.073 0.000 2.209 110 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 110 E C 1.979 178.612 176.600 0.055 0.000 0.993 110 E CA 1.106 57.530 56.400 0.040 0.000 0.819 110 E CB -0.145 29.558 29.700 0.006 0.000 0.745 110 E HN 0.494 nan 8.360 nan 0.000 0.477 111 A N -0.040 122.845 122.820 0.109 0.000 2.238 111 A HA 0.283 4.603 4.320 -0.000 0.000 0.208 111 A C 1.623 179.306 177.584 0.166 0.000 1.177 111 A CA 0.806 52.908 52.037 0.108 0.000 0.804 111 A CB -0.060 19.002 19.000 0.103 0.000 0.823 111 A HN 0.342 nan 8.150 nan 0.000 0.482 112 G N -2.464 106.436 108.800 0.166 0.000 2.192 112 G HA2 0.168 4.128 3.960 -0.000 0.000 0.193 112 G HA3 0.168 4.128 3.960 -0.000 0.000 0.193 112 G C 0.415 175.412 174.900 0.161 0.000 0.999 112 G CA 0.067 45.256 45.100 0.149 0.000 0.659 112 G HN 1.431 nan 8.290 nan 0.000 0.503 113 A N -0.080 122.857 122.820 0.194 0.000 2.287 113 A HA 0.799 5.119 4.320 -0.000 0.000 0.273 113 A C 1.131 178.740 177.584 0.042 0.000 1.091 113 A CA 0.739 52.823 52.037 0.078 0.000 0.817 113 A CB 0.595 19.579 19.000 -0.027 0.000 1.069 113 A HN 0.260 nan 8.150 nan 0.000 0.492 114 K N -0.243 120.162 120.400 0.009 0.000 2.287 114 K HA 0.138 4.458 4.320 -0.000 0.000 0.199 114 K C -0.179 176.455 176.600 0.057 0.000 1.061 114 K CA 0.626 56.923 56.287 0.017 0.000 0.976 114 K CB 0.188 32.700 32.500 0.019 0.000 0.898 114 K HN 0.456 nan 8.250 nan 0.000 0.492 115 K N 1.143 121.567 120.400 0.039 0.000 2.426 115 K HA 0.446 4.766 4.320 -0.000 0.000 0.251 115 K C -1.090 175.517 176.600 0.010 0.000 0.941 115 K CA -0.735 55.597 56.287 0.076 0.000 0.808 115 K CB 2.840 35.384 32.500 0.074 0.000 1.265 115 K HN -0.253 nan 8.250 nan 0.000 0.432 116 V N 3.068 123.013 119.914 0.053 0.000 2.525 116 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 116 V C -0.348 175.768 176.094 0.037 0.000 1.034 116 V CA -0.784 61.531 62.300 0.024 0.000 0.863 116 V CB 1.801 33.696 31.823 0.120 0.000 0.999 116 V HN 0.607 nan 8.190 nan 0.000 0.423 117 I N 5.742 126.311 120.570 -0.002 0.000 2.330 117 I HA 0.411 4.581 4.170 -0.000 0.000 0.286 117 I C -0.178 175.976 176.117 0.061 0.000 1.025 117 I CA -0.267 61.041 61.300 0.014 0.000 1.197 117 I CB 1.171 39.154 38.000 -0.028 0.000 1.358 117 I HN 0.456 nan 8.210 nan 0.000 0.467 118 I N 5.581 126.208 120.570 0.095 0.000 2.452 118 I HA 0.004 4.174 4.170 -0.000 0.000 0.287 118 I C 1.222 177.435 176.117 0.160 0.000 1.079 118 I CA 0.084 61.465 61.300 0.135 0.000 1.387 118 I CB 1.068 39.147 38.000 0.133 0.000 1.404 118 I HN 0.632 nan 8.210 nan 0.000 0.522 119 S N 5.326 121.143 115.700 0.195 0.000 2.930 119 S HA 0.571 5.041 4.470 -0.000 0.000 0.257 119 S C 0.143 174.889 174.600 0.243 0.000 1.208 119 S CA -0.201 58.192 58.200 0.322 0.000 1.233 119 S CB -0.340 63.051 63.200 0.319 0.000 0.900 119 S HN 0.780 nan 8.310 nan 0.000 0.472 120 A N 0.434 123.369 122.820 0.191 0.000 2.490 120 A HA 0.713 5.033 4.320 -0.000 0.000 0.292 120 A C -3.260 174.376 177.584 0.088 0.000 1.047 120 A CA -1.428 50.660 52.037 0.085 0.000 0.632 120 A CB -0.182 18.834 19.000 0.025 0.000 1.323 120 A HN 0.298 nan 8.150 nan 0.000 0.448 121 P HA 0.259 nan 4.420 nan 0.000 0.272 121 P C -0.813 176.517 177.300 0.049 0.000 1.243 121 P CA 0.083 63.210 63.100 0.045 0.000 0.803 121 P CB 0.380 32.095 31.700 0.025 0.000 0.974 122 K N 1.543 121.972 120.400 0.048 0.000 2.507 122 K HA 0.237 4.557 4.320 -0.000 0.000 0.251 122 K C -0.654 175.971 176.600 0.041 0.000 0.943 122 K CA -0.447 55.864 56.287 0.039 0.000 0.794 122 K CB 0.449 32.973 32.500 0.040 0.000 1.188 122 K HN 0.371 nan 8.250 nan 0.000 0.428 123 N N 1.904 120.623 118.700 0.032 0.000 2.741 123 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 123 N C -0.412 175.119 175.510 0.035 0.000 1.115 123 N CA 1.408 54.477 53.050 0.032 0.000 0.724 123 N CB -0.705 37.804 38.487 0.037 0.000 1.090 123 N HN 0.862 nan 8.380 nan 0.000 0.558 124 E N 0.664 120.881 120.200 0.029 0.000 2.408 124 E HA 0.046 4.396 4.350 -0.000 0.000 0.259 124 E C 0.307 176.905 176.600 -0.004 0.000 1.110 124 E CA 0.053 56.468 56.400 0.025 0.000 0.929 124 E CB 0.746 30.458 29.700 0.020 0.000 0.971 124 E HN -0.002 nan 8.360 nan 0.000 0.438 125 D N 1.164 121.558 120.400 -0.011 0.000 2.219 125 D HA 0.099 4.739 4.640 -0.000 0.000 0.205 125 D C 0.682 176.832 176.300 -0.249 0.000 0.970 125 D CA 1.016 54.983 54.000 -0.054 0.000 0.851 125 D CB 0.255 41.062 40.800 0.012 0.000 0.943 125 D HN 0.465 nan 8.370 nan 0.000 0.488 126 I N -0.983 119.440 120.570 -0.245 0.000 2.763 126 I HA 0.025 4.195 4.170 -0.000 0.000 0.292 126 I C -1.628 174.412 176.117 -0.128 0.000 1.610 126 I CA -0.233 60.895 61.300 -0.286 0.000 1.002 126 I CB 2.141 39.753 38.000 -0.647 0.000 1.416 126 I HN -0.362 nan 8.210 nan 0.000 0.479 127 T N 7.242 121.747 114.554 -0.081 0.000 2.758 127 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 127 T C -0.427 174.251 174.700 -0.038 0.000 0.981 127 T CA -0.215 61.862 62.100 -0.037 0.000 0.965 127 T CB 0.799 69.655 68.868 -0.020 0.000 0.927 127 T HN 0.265 nan 8.240 nan 0.000 0.448 128 I N 2.856 123.404 120.570 -0.036 0.000 2.474 128 I HA 0.511 4.681 4.170 -0.000 0.000 0.294 128 I C -0.652 175.426 176.117 -0.065 0.000 1.005 128 I CA -1.122 60.147 61.300 -0.053 0.000 1.113 128 I CB 2.206 40.165 38.000 -0.070 0.000 1.289 128 I HN 0.240 nan 8.210 nan 0.000 0.436 129 V N 6.467 126.336 119.914 -0.074 0.000 2.349 129 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 129 V C 0.148 176.178 176.094 -0.106 0.000 1.014 129 V CA -0.647 61.607 62.300 -0.077 0.000 0.826 129 V CB 1.380 33.167 31.823 -0.060 0.000 1.009 129 V HN 0.642 nan 8.190 nan 0.000 0.431 130 M N 4.127 123.649 119.600 -0.130 0.000 2.290 130 M HA 0.370 4.850 4.480 -0.000 0.000 0.356 130 M C 1.253 177.485 176.300 -0.112 0.000 1.448 130 M CA 1.677 56.885 55.300 -0.154 0.000 0.993 130 M CB -0.234 32.277 32.600 -0.148 0.000 1.934 130 M HN 1.010 nan 8.290 nan 0.000 0.461 131 G N 2.383 111.109 108.800 -0.123 0.000 2.194 131 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 131 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 131 G C 0.352 175.213 174.900 -0.066 0.000 0.987 131 G CA 0.169 45.222 45.100 -0.079 0.000 0.635 131 G HN 0.649 nan 8.290 nan 0.000 0.520 132 V N 0.389 120.256 119.914 -0.078 0.000 3.058 132 V HA 0.259 4.379 4.120 -0.000 0.000 0.233 132 V C 1.357 177.418 176.094 -0.056 0.000 1.255 132 V CA 1.571 63.835 62.300 -0.060 0.000 1.267 132 V CB 0.485 32.271 31.823 -0.061 0.000 1.049 132 V HN 0.689 nan 8.190 nan 0.000 0.486 133 N N 0.334 118.992 118.700 -0.069 0.000 2.286 133 N HA -0.029 4.711 4.740 -0.000 0.000 0.245 133 N C 1.309 176.789 175.510 -0.050 0.000 1.363 133 N CA 0.129 53.153 53.050 -0.044 0.000 0.822 133 N CB -0.059 38.413 38.487 -0.025 0.000 1.345 133 N HN 0.517 nan 8.380 nan 0.000 0.494 134 Q N 1.073 120.785 119.800 -0.145 0.000 2.364 134 Q HA -0.190 4.150 4.340 -0.000 0.000 0.209 134 Q C 0.198 176.185 176.000 -0.023 0.000 0.977 134 Q CA 1.957 57.615 55.803 -0.241 0.000 0.885 134 Q CB -0.574 27.712 28.738 -0.753 0.000 0.941 134 Q HN 0.505 nan 8.270 nan 0.000 0.464 135 D N 0.946 121.358 120.400 0.021 0.000 2.264 135 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 135 D C 1.224 177.623 176.300 0.164 0.000 0.966 135 D CA 0.763 54.848 54.000 0.142 0.000 0.864 135 D CB 0.012 40.859 40.800 0.078 0.000 0.933 135 D HN 0.039 nan 8.370 nan 0.000 0.499 136 K N -0.470 120.016 120.400 0.143 0.000 2.525 136 K HA 0.003 4.323 4.320 -0.000 0.000 0.192 136 K C 0.459 177.222 176.600 0.272 0.000 1.029 136 K CA -0.081 56.299 56.287 0.155 0.000 1.029 136 K CB -0.566 31.999 32.500 0.108 0.000 0.814 136 K HN 0.372 nan 8.250 nan 0.000 0.503 137 Y N 3.101 123.528 120.300 0.212 0.000 2.262 137 Y HA -0.009 4.541 4.550 -0.000 0.000 0.402 137 Y C -1.276 174.721 175.900 0.162 0.000 1.320 137 Y CA -0.494 57.800 58.100 0.324 0.000 1.895 137 Y CB 0.115 38.779 38.460 0.340 0.000 1.662 137 Y HN -0.078 nan 8.280 nan 0.000 0.671 138 P HA 0.217 nan 4.420 nan 0.000 0.411 138 P C 0.175 177.340 177.300 -0.225 0.000 1.133 138 P CA 0.411 63.222 63.100 -0.482 0.000 1.549 138 P CB 1.307 32.895 31.700 -0.187 0.000 1.380 139 K N 0.653 120.895 120.400 -0.264 0.000 2.314 139 K HA 0.304 4.624 4.320 -0.000 0.000 0.198 139 K C 1.762 178.273 176.600 -0.147 0.000 1.045 139 K CA 1.200 57.417 56.287 -0.117 0.000 0.988 139 K CB -0.335 32.099 32.500 -0.110 0.000 0.783 139 K HN 0.087 nan 8.250 nan 0.000 0.484 140 A N -0.714 121.863 122.820 -0.405 0.000 2.390 140 A HA 0.173 4.493 4.320 -0.000 0.000 0.225 140 A C -0.347 176.923 177.584 -0.523 0.000 1.232 140 A CA -0.202 51.590 52.037 -0.408 0.000 0.964 140 A CB -0.099 18.715 19.000 -0.310 0.000 1.064 140 A HN 0.270 nan 8.150 nan 0.000 0.525 141 H N -0.004 118.719 119.070 -0.580 0.000 2.623 141 H HA 0.415 4.971 4.556 -0.000 0.000 0.299 141 H C 0.148 175.294 175.328 -0.304 0.000 1.052 141 H CA -0.681 55.161 56.048 -0.343 0.000 1.231 141 H CB 0.699 30.430 29.762 -0.051 0.000 1.389 141 H HN 0.374 nan 8.280 nan 0.000 0.469 142 H N 1.697 120.904 119.070 0.229 0.000 2.800 142 H HA 0.133 4.689 4.556 0.000 0.000 0.257 142 H C 0.155 175.565 175.328 0.136 0.000 0.967 142 H CA 0.228 56.375 56.048 0.165 0.000 1.192 142 H CB 1.067 30.896 29.762 0.112 0.000 1.441 142 H HN 0.257 nan 8.280 nan 0.000 0.461 143 V N 3.327 123.362 119.914 0.203 0.000 2.293 143 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 143 V C -0.465 175.685 176.094 0.093 0.000 1.021 143 V CA -0.437 61.949 62.300 0.143 0.000 0.815 143 V CB 0.908 32.810 31.823 0.131 0.000 1.025 143 V HN 0.032 nan 8.190 nan 0.000 0.448 144 I N 3.519 124.137 120.570 0.081 0.000 2.460 144 I HA 0.515 4.685 4.170 -0.000 0.000 0.298 144 I C 0.383 176.522 176.117 0.036 0.000 0.989 144 I CA 0.076 61.400 61.300 0.039 0.000 1.173 144 I CB 2.065 40.080 38.000 0.026 0.000 1.338 144 I HN 0.516 nan 8.210 nan 0.000 0.456 145 S N 3.845 119.559 115.700 0.023 0.000 2.475 145 S HA 0.327 4.797 4.470 -0.000 0.000 0.298 145 S C 0.356 174.978 174.600 0.036 0.000 1.119 145 S CA -0.609 57.620 58.200 0.049 0.000 1.085 145 S CB 0.557 63.786 63.200 0.049 0.000 1.028 145 S HN 0.751 nan 8.310 nan 0.000 0.489 146 N N 3.071 121.815 118.700 0.073 0.000 2.276 146 N HA 0.276 5.016 4.740 -0.000 0.000 0.212 146 N C 0.630 176.234 175.510 0.158 0.000 1.127 146 N CA 0.451 53.516 53.050 0.025 0.000 0.834 146 N CB -0.128 38.285 38.487 -0.125 0.000 1.014 146 N HN 0.903 nan 8.380 nan 0.000 0.491 147 A N 0.413 123.332 122.820 0.166 0.000 6.088 147 A HA -0.236 4.084 4.320 -0.000 0.000 0.261 147 A C 0.182 177.916 177.584 0.251 0.000 2.138 147 A CA 0.695 52.829 52.037 0.161 0.000 0.708 147 A CB -1.873 17.188 19.000 0.102 0.000 1.068 147 A HN 0.590 nan 8.150 nan 0.000 0.364 148 S N -0.912 114.878 115.700 0.149 0.000 2.690 148 S HA 0.653 5.123 4.470 -0.000 0.000 0.291 148 S C 1.203 175.877 174.600 0.124 0.000 1.138 148 S CA 0.618 58.839 58.200 0.034 0.000 1.013 148 S CB 1.620 64.826 63.200 0.012 0.000 1.053 148 S HN 2.402 nan 8.310 nan 0.000 0.539 149 S N 0.724 116.432 115.700 0.012 0.000 2.402 149 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 149 S C 1.575 176.237 174.600 0.103 0.000 1.021 149 S CA 1.388 59.740 58.200 0.254 0.000 0.974 149 S CB -1.445 61.930 63.200 0.292 0.000 0.800 149 S HN 0.774 nan 8.310 nan 0.000 0.484 150 T N 2.249 116.865 114.554 0.103 0.000 2.708 150 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 150 T C 1.947 176.534 174.700 -0.188 0.000 1.037 150 T CA 1.977 64.007 62.100 -0.117 0.000 1.146 150 T CB -1.008 67.924 68.868 0.107 0.000 0.865 150 T HN 0.564 nan 8.240 nan 0.000 0.435 151 T N 2.348 116.862 114.554 -0.066 0.000 2.788 151 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 151 T C 1.933 176.577 174.700 -0.093 0.000 1.044 151 T CA 0.753 62.807 62.100 -0.077 0.000 1.139 151 T CB -0.307 68.546 68.868 -0.024 0.000 0.867 151 T HN 0.377 nan 8.240 nan 0.000 0.454 152 N N 0.331 119.011 118.700 -0.033 0.000 2.381 152 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 152 N C 2.016 177.472 175.510 -0.089 0.000 1.025 152 N CA 0.689 53.728 53.050 -0.019 0.000 0.888 152 N CB -0.169 38.378 38.487 0.099 0.000 0.965 152 N HN 0.411 nan 8.380 nan 0.000 0.438 153 C N -0.085 119.076 119.300 -0.232 0.000 2.507 153 C HA 0.163 4.623 4.460 -0.000 0.000 0.280 153 C C 2.509 177.407 174.990 -0.152 0.000 1.345 153 C CA -0.135 58.722 59.018 -0.268 0.000 1.736 153 C CB -0.929 26.323 27.740 -0.812 0.000 2.060 153 C HN 0.312 nan 8.230 nan 0.000 0.498 154 L N 2.259 123.315 121.223 -0.278 0.000 2.068 154 L HA 0.294 4.634 4.340 -0.000 0.000 0.204 154 L C 2.655 179.154 176.870 -0.618 0.000 1.076 154 L CA 2.447 56.974 54.840 -0.522 0.000 0.753 154 L CB -1.192 40.637 42.059 -0.385 0.000 0.910 154 L HN 0.319 nan 8.230 nan 0.000 0.439 155 A N 0.432 123.056 122.820 -0.328 0.000 1.884 155 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 155 A C 0.165 177.631 177.584 -0.198 0.000 1.197 155 A CA 2.320 54.212 52.037 -0.242 0.000 0.637 155 A CB -2.180 16.733 19.000 -0.144 0.000 0.827 155 A HN 0.447 nan 8.150 nan 0.000 0.450 156 P HA -0.177 nan 4.420 nan 0.000 0.215 156 P C 1.443 178.770 177.300 0.045 0.000 1.157 156 P CA 1.647 64.734 63.100 -0.022 0.000 0.874 156 P CB -0.216 31.502 31.700 0.030 0.000 0.790 157 F N -1.362 118.585 119.950 -0.005 0.000 2.512 157 F HA 0.356 4.883 4.527 0.000 0.000 0.296 157 F C 1.919 177.734 175.800 0.025 0.000 1.110 157 F CA 0.428 58.439 58.000 0.017 0.000 1.446 157 F CB -1.418 37.597 39.000 0.026 0.000 1.092 157 F HN -0.187 nan 8.300 nan 0.000 0.554 158 A N 1.498 124.082 122.820 -0.393 0.000 1.930 158 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 158 A C 2.405 179.965 177.584 -0.040 0.000 1.175 158 A CA 1.663 53.546 52.037 -0.256 0.000 0.627 158 A CB -0.796 17.986 19.000 -0.363 0.000 0.815 158 A HN 0.499 nan 8.150 nan 0.000 0.443 159 K N -0.040 120.334 120.400 -0.043 0.000 2.009 159 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 159 K C 1.821 178.442 176.600 0.035 0.000 1.049 159 K CA 1.922 58.216 56.287 0.011 0.000 0.929 159 K CB -0.409 32.084 32.500 -0.011 0.000 0.714 159 K HN 0.192 nan 8.250 nan 0.000 0.440 160 V N 2.095 122.033 119.914 0.041 0.000 2.255 160 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 160 V C 2.491 178.565 176.094 -0.033 0.000 1.051 160 V CA 1.947 64.251 62.300 0.007 0.000 1.018 160 V CB -0.487 31.376 31.823 0.065 0.000 0.641 160 V HN 0.351 nan 8.190 nan 0.000 0.445 161 L N -0.679 120.610 121.223 0.109 0.000 2.012 161 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 161 L C 2.635 179.573 176.870 0.115 0.000 1.073 161 L CA 2.284 57.242 54.840 0.196 0.000 0.748 161 L CB -0.839 41.410 42.059 0.318 0.000 0.891 161 L HN 0.464 nan 8.230 nan 0.000 0.431 162 H N 0.360 119.436 119.070 0.011 0.000 2.293 162 H HA -0.157 4.399 4.556 0.000 0.000 0.300 162 H C 2.150 177.443 175.328 -0.057 0.000 1.082 162 H CA 1.940 57.984 56.048 -0.006 0.000 1.308 162 H CB 0.076 29.828 29.762 -0.016 0.000 1.375 162 H HN 0.306 nan 8.280 nan 0.000 0.495 163 E N -0.398 119.694 120.200 -0.180 0.000 2.153 163 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 163 E C 2.070 178.487 176.600 -0.305 0.000 0.988 163 E CA 1.015 57.265 56.400 -0.250 0.000 0.811 163 E CB 0.136 29.753 29.700 -0.138 0.000 0.746 163 E HN 0.574 nan 8.360 nan 0.000 0.466 164 Q N -0.861 118.676 119.800 -0.438 0.000 2.250 164 Q HA 0.021 4.361 4.340 -0.000 0.000 0.200 164 Q C 1.379 176.947 176.000 -0.720 0.000 0.941 164 Q CA 0.954 56.327 55.803 -0.717 0.000 0.872 164 Q CB 0.294 28.307 28.738 -1.208 0.000 0.965 164 Q HN 0.337 nan 8.270 nan 0.000 0.480 165 F N -0.830 119.100 119.950 -0.033 0.000 2.819 165 F HA 0.443 4.970 4.527 -0.000 0.000 0.325 165 F C 0.800 176.583 175.800 -0.028 0.000 1.041 165 F CA 0.063 58.052 58.000 -0.019 0.000 1.184 165 F CB 0.219 39.227 39.000 0.013 0.000 1.019 165 F HN -0.003 nan 8.300 nan 0.000 0.590 166 G N 2.374 111.211 108.800 0.060 0.000 3.295 166 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 166 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 166 G C -0.748 174.295 174.900 0.237 0.000 0.958 166 G CA -0.832 44.297 45.100 0.050 0.000 0.787 166 G HN 0.204 nan 8.290 nan 0.000 0.523 167 I N 2.932 123.749 120.570 0.412 0.000 2.315 167 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 167 I C 1.670 177.873 176.117 0.143 0.000 1.006 167 I CA -0.943 60.490 61.300 0.221 0.000 1.265 167 I CB 1.442 39.526 38.000 0.140 0.000 1.387 167 I HN 0.329 nan 8.210 nan 0.000 0.475 168 V N 6.158 126.128 119.914 0.094 0.000 2.379 168 V HA 0.035 4.155 4.120 -0.000 0.000 0.243 168 V C 0.652 176.765 176.094 0.032 0.000 1.035 168 V CA 1.175 63.511 62.300 0.060 0.000 1.035 168 V CB -0.551 31.300 31.823 0.048 0.000 0.673 168 V HN 0.926 nan 8.190 nan 0.000 0.457 169 R N -1.317 119.200 120.500 0.028 0.000 2.753 169 R HA 0.620 4.960 4.340 -0.000 0.000 0.272 169 R C -0.721 175.588 176.300 0.016 0.000 1.034 169 R CA -0.301 55.806 56.100 0.011 0.000 0.869 169 R CB 1.259 31.563 30.300 0.007 0.000 1.264 169 R HN 0.220 nan 8.270 nan 0.000 0.481 170 G N 0.955 109.758 108.800 0.006 0.000 2.623 170 G HA2 0.617 4.577 3.960 -0.000 0.000 0.290 170 G HA3 0.617 4.577 3.960 -0.000 0.000 0.290 170 G C -1.500 173.402 174.900 0.004 0.000 1.437 170 G CA -1.082 44.026 45.100 0.013 0.000 0.798 170 G HN 0.383 nan 8.290 nan 0.000 0.488 171 M N 0.493 120.099 119.600 0.010 0.000 2.446 171 M HA 0.581 5.061 4.480 -0.000 0.000 0.294 171 M C -0.489 175.820 176.300 0.014 0.000 1.158 171 M CA -0.744 54.560 55.300 0.006 0.000 0.899 171 M CB 2.706 35.309 32.600 0.004 0.000 1.687 171 M HN 0.771 nan 8.290 nan 0.000 0.455 172 M N 0.114 119.720 119.600 0.010 0.000 2.658 172 M HA 0.856 5.336 4.480 -0.000 0.000 0.295 172 M C -1.162 175.149 176.300 0.017 0.000 1.248 172 M CA -0.349 54.964 55.300 0.021 0.000 0.843 172 M CB 2.542 35.155 32.600 0.023 0.000 1.749 172 M HN 0.431 nan 8.290 nan 0.000 0.464 173 T N 0.640 115.208 114.554 0.024 0.000 2.971 173 T HA 0.517 4.867 4.350 -0.000 0.000 0.304 173 T C -1.365 173.361 174.700 0.043 0.000 1.038 173 T CA -0.582 61.533 62.100 0.025 0.000 1.007 173 T CB 1.796 70.671 68.868 0.011 0.000 1.055 173 T HN 0.836 nan 8.240 nan 0.000 0.451 174 T N 2.769 117.368 114.554 0.074 0.000 2.770 174 T HA 0.510 4.860 4.350 -0.000 0.000 0.283 174 T C -0.341 174.430 174.700 0.117 0.000 0.988 174 T CA -0.468 61.710 62.100 0.130 0.000 0.957 174 T CB 0.326 69.342 68.868 0.247 0.000 0.930 174 T HN 0.330 nan 8.240 nan 0.000 0.443 175 V N 7.793 127.746 119.914 0.065 0.000 2.372 175 V HA 0.289 4.409 4.120 -0.000 0.000 0.261 175 V C 0.325 176.458 176.094 0.065 0.000 1.055 175 V CA -0.529 61.798 62.300 0.046 0.000 0.930 175 V CB -0.032 31.786 31.823 -0.009 0.000 1.031 175 V HN 0.803 nan 8.190 nan 0.000 0.479 176 H N 3.291 122.351 119.070 -0.016 0.000 2.495 176 H HA 0.450 5.006 4.556 0.000 0.000 0.348 176 H C 0.026 175.317 175.328 -0.062 0.000 1.113 176 H CA -0.434 55.584 56.048 -0.051 0.000 1.195 176 H CB 2.105 31.867 29.762 0.000 0.000 1.521 176 H HN 0.571 nan 8.280 nan 0.000 0.509 177 S N 3.143 118.825 115.700 -0.030 0.000 2.576 177 S HA 0.031 4.501 4.470 -0.000 0.000 0.272 177 S C -0.408 174.271 174.600 0.131 0.000 1.352 177 S CA -0.333 57.820 58.200 -0.078 0.000 1.021 177 S CB -0.052 62.983 63.200 -0.274 0.000 0.887 177 S HN 0.477 nan 8.310 nan 0.000 0.542 178 Y N 0.492 120.852 120.300 0.100 0.000 2.379 178 Y HA 0.538 5.089 4.550 0.000 0.000 0.337 178 Y C 0.711 176.656 175.900 0.075 0.000 1.238 178 Y CA -0.946 57.196 58.100 0.071 0.000 1.405 178 Y CB -0.457 38.021 38.460 0.029 0.000 1.310 178 Y HN 0.606 nan 8.280 nan 0.000 0.569 179 T N -1.845 112.897 114.554 0.314 0.000 2.858 179 T HA 0.325 4.675 4.350 -0.000 0.000 0.285 179 T C 0.294 175.096 174.700 0.170 0.000 1.052 179 T CA -1.043 61.187 62.100 0.217 0.000 1.009 179 T CB 1.180 70.122 68.868 0.124 0.000 1.241 179 T HN 0.596 nan 8.240 nan 0.000 0.542 180 N N 0.349 119.120 118.700 0.118 0.000 2.609 180 N HA -0.023 4.717 4.740 -0.000 0.000 0.190 180 N C 0.893 176.440 175.510 0.062 0.000 1.157 180 N CA 0.580 53.677 53.050 0.078 0.000 0.918 180 N CB -0.319 38.205 38.487 0.061 0.000 0.978 180 N HN 0.750 nan 8.380 nan 0.000 0.448 181 D N -0.168 120.275 120.400 0.072 0.000 2.347 181 D HA 0.004 4.644 4.640 -0.000 0.000 0.213 181 D C 0.722 177.115 176.300 0.156 0.000 0.985 181 D CA 0.493 54.550 54.000 0.094 0.000 0.879 181 D CB 0.508 41.361 40.800 0.088 0.000 0.919 181 D HN 0.263 nan 8.370 nan 0.000 0.526 182 Q N -0.453 119.401 119.800 0.091 0.000 2.214 182 Q HA 0.435 4.775 4.340 -0.000 0.000 0.168 182 Q C -0.101 175.930 176.000 0.051 0.000 1.047 182 Q CA -0.543 55.292 55.803 0.054 0.000 1.102 182 Q CB 0.775 29.515 28.738 0.002 0.000 1.458 182 Q HN -0.068 nan 8.270 nan 0.000 0.561 183 R N 0.077 120.575 120.500 -0.004 0.000 2.744 183 R HA 0.372 4.712 4.340 -0.000 0.000 0.279 183 R C 0.929 177.187 176.300 -0.070 0.000 0.977 183 R CA -0.393 55.699 56.100 -0.014 0.000 0.906 183 R CB 0.914 31.225 30.300 0.017 0.000 1.197 183 R HN 0.628 nan 8.270 nan 0.000 0.463 184 I N 0.814 121.343 120.570 -0.068 0.000 2.162 184 I HA -0.078 4.092 4.170 -0.000 0.000 0.238 184 I C 0.516 176.591 176.117 -0.070 0.000 1.076 184 I CA 1.419 62.665 61.300 -0.091 0.000 1.353 184 I CB 0.179 38.138 38.000 -0.069 0.000 1.063 184 I HN 0.191 nan 8.210 nan 0.000 0.408 185 L N 1.129 122.326 121.223 -0.044 0.000 2.457 185 L HA 0.261 4.601 4.340 -0.000 0.000 0.266 185 L C -1.351 175.506 176.870 -0.021 0.000 0.979 185 L CA -0.862 53.958 54.840 -0.033 0.000 0.857 185 L CB 1.576 43.618 42.059 -0.027 0.000 1.213 185 L HN 0.081 nan 8.230 nan 0.000 0.418 186 D N 3.790 124.178 120.400 -0.020 0.000 4.554 186 D HA -0.184 4.456 4.640 -0.000 0.000 0.185 186 D C -0.713 175.587 176.300 -0.000 0.000 1.202 186 D CA 1.372 55.366 54.000 -0.010 0.000 0.870 186 D CB -0.287 40.507 40.800 -0.010 0.000 1.028 186 D HN 0.250 nan 8.370 nan 0.000 0.550 187 L N 2.015 123.244 121.223 0.011 0.000 2.333 187 L HA 0.527 4.867 4.340 -0.000 0.000 0.263 187 L C -1.920 174.976 176.870 0.043 0.000 1.014 187 L CA -2.242 52.610 54.840 0.020 0.000 0.820 187 L CB 2.007 44.076 42.059 0.018 0.000 1.352 187 L HN 0.002 nan 8.230 nan 0.000 0.421 191 K N 0.919 121.412 120.400 0.155 0.000 2.113 191 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 191 K C 0.386 177.115 176.600 0.214 0.000 1.047 191 K CA 1.411 57.787 56.287 0.148 0.000 0.928 191 K CB 0.144 32.679 32.500 0.058 0.000 0.716 191 K HN 0.287 nan 8.250 nan 0.000 0.446 192 D N 0.836 121.474 120.400 0.397 0.000 2.396 192 D HA 0.057 4.697 4.640 -0.000 0.000 0.225 192 D C 0.832 177.104 176.300 -0.046 0.000 1.121 192 D CA -0.085 53.948 54.000 0.056 0.000 0.853 192 D CB 0.794 41.529 40.800 -0.109 0.000 1.043 192 D HN -0.004 nan 8.370 nan 0.000 0.500 193 L N 3.419 124.637 121.223 -0.008 0.000 2.447 193 L HA -0.143 4.197 4.340 -0.000 0.000 0.225 193 L C 2.364 179.198 176.870 -0.059 0.000 1.148 193 L CA 0.615 55.444 54.840 -0.018 0.000 0.808 193 L CB -0.147 41.910 42.059 -0.004 0.000 0.928 193 L HN 0.258 nan 8.230 nan 0.000 0.448 194 R N 0.257 120.701 120.500 -0.093 0.000 2.066 194 R HA -0.003 4.337 4.340 -0.000 0.000 0.224 194 R C 2.102 178.312 176.300 -0.149 0.000 1.122 194 R CA 0.782 56.824 56.100 -0.096 0.000 0.974 194 R CB -0.327 29.923 30.300 -0.084 0.000 0.871 194 R HN 0.370 nan 8.270 nan 0.000 0.435 195 R N 0.770 121.098 120.500 -0.286 0.000 2.316 195 R HA 0.094 4.434 4.340 -0.000 0.000 0.202 195 R C 1.856 177.967 176.300 -0.315 0.000 1.029 195 R CA 0.668 56.525 56.100 -0.405 0.000 1.018 195 R CB -0.063 29.747 30.300 -0.815 0.000 0.888 195 R HN 0.147 nan 8.270 nan 0.000 0.471 196 A N 1.188 123.898 122.820 -0.184 0.000 2.119 196 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 196 A C 0.678 178.245 177.584 -0.027 0.000 1.152 196 A CA 0.469 52.492 52.037 -0.022 0.000 0.708 196 A CB 0.095 19.111 19.000 0.026 0.000 0.805 196 A HN 0.016 nan 8.150 nan 0.000 0.460 197 R N 0.042 120.510 120.500 -0.052 0.000 2.441 197 R HA 0.460 4.800 4.340 -0.000 0.000 0.284 197 R C 0.281 176.553 176.300 -0.046 0.000 1.070 197 R CA 0.145 56.221 56.100 -0.040 0.000 1.047 197 R CB -0.169 30.108 30.300 -0.037 0.000 1.016 197 R HN 0.226 nan 8.270 nan 0.000 0.477 198 A N 2.206 125.001 122.820 -0.042 0.000 2.547 198 A HA 0.046 4.366 4.320 -0.000 0.000 0.269 198 A C 1.510 179.052 177.584 -0.070 0.000 1.041 198 A CA 0.860 52.863 52.037 -0.058 0.000 0.855 198 A CB -0.321 18.652 19.000 -0.045 0.000 0.934 198 A HN 0.866 nan 8.150 nan 0.000 0.521 199 A N 3.356 126.106 122.820 -0.116 0.000 1.902 199 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 199 A C 2.158 179.681 177.584 -0.100 0.000 1.181 199 A CA 1.980 53.938 52.037 -0.132 0.000 0.623 199 A CB -0.484 18.354 19.000 -0.269 0.000 0.818 199 A HN 1.861 nan 8.150 nan 0.000 0.443 200 A N -1.375 121.346 122.820 -0.165 0.000 2.278 200 A HA 0.214 4.534 4.320 -0.000 0.000 0.212 200 A C 1.466 179.056 177.584 0.010 0.000 1.213 200 A CA 0.632 52.644 52.037 -0.042 0.000 0.840 200 A CB -0.072 18.877 19.000 -0.085 0.000 0.866 200 A HN 0.372 nan 8.150 nan 0.000 0.489 201 E N -0.558 119.638 120.200 -0.007 0.000 2.490 201 E HA 0.204 4.554 4.350 -0.000 0.000 0.209 201 E C -0.263 176.343 176.600 0.011 0.000 0.971 201 E CA 0.355 56.756 56.400 0.002 0.000 0.988 201 E CB 0.679 30.372 29.700 -0.012 0.000 1.029 201 E HN 0.389 nan 8.360 nan 0.000 0.496 202 S N -0.191 115.518 115.700 0.016 0.000 2.651 202 S HA 0.533 5.003 4.470 -0.000 0.000 0.279 202 S C -0.286 174.330 174.600 0.028 0.000 1.148 202 S CA -0.662 57.547 58.200 0.016 0.000 0.837 202 S CB 1.783 64.985 63.200 0.002 0.000 1.138 202 S HN -0.015 nan 8.310 nan 0.000 0.478 203 I N 1.956 122.539 120.570 0.021 0.000 2.325 203 I HA 0.371 4.540 4.170 -0.000 0.000 0.291 203 I C -0.909 175.215 176.117 0.012 0.000 1.019 203 I CA -0.077 61.237 61.300 0.023 0.000 1.302 203 I CB 0.476 38.486 38.000 0.018 0.000 1.401 203 I HN 0.385 nan 8.210 nan 0.000 0.485 204 I N 8.817 129.394 120.570 0.013 0.000 2.437 204 I HA 0.315 4.485 4.170 -0.000 0.000 0.279 204 I C -2.428 173.682 176.117 -0.012 0.000 1.028 204 I CA -2.009 59.288 61.300 -0.006 0.000 1.142 204 I CB 1.276 39.266 38.000 -0.016 0.000 1.266 204 I HN 0.218 nan 8.210 nan 0.000 0.461 205 P HA 0.173 nan 4.420 nan 0.000 0.271 205 P C -0.296 176.987 177.300 -0.029 0.000 1.216 205 P CA 0.127 63.218 63.100 -0.014 0.000 0.776 205 P CB 1.056 32.750 31.700 -0.011 0.000 0.881 206 T N 0.287 114.824 114.554 -0.029 0.000 2.821 206 T HA 0.502 4.852 4.350 -0.000 0.000 0.306 206 T C -0.512 174.169 174.700 -0.031 0.000 1.313 206 T CA -0.485 61.589 62.100 -0.042 0.000 1.012 206 T CB 0.662 69.490 68.868 -0.068 0.000 1.298 206 T HN 0.429 nan 8.240 nan 0.000 0.502 207 T N 0.247 114.784 114.554 -0.029 0.000 2.766 207 T HA 0.588 4.938 4.350 -0.000 0.000 0.295 207 T C 0.086 174.773 174.700 -0.022 0.000 1.024 207 T CA -0.231 61.857 62.100 -0.019 0.000 1.018 207 T CB 1.057 69.918 68.868 -0.013 0.000 1.002 207 T HN 0.817 nan 8.240 nan 0.000 0.532 208 T N -0.785 113.760 114.554 -0.015 0.000 3.087 208 T HA 0.540 4.890 4.350 -0.000 0.000 0.351 208 T C 0.501 175.194 174.700 -0.010 0.000 1.520 208 T CA -0.114 61.978 62.100 -0.013 0.000 1.111 208 T CB 0.885 69.749 68.868 -0.006 0.000 1.353 208 T HN 1.020 nan 8.240 nan 0.000 0.481 209 G N 1.276 110.070 108.800 -0.010 0.000 3.277 209 G HA2 0.466 4.426 3.960 -0.000 0.000 0.243 209 G HA3 0.466 4.426 3.960 -0.000 0.000 0.243 209 G C 1.477 176.367 174.900 -0.017 0.000 1.107 209 G CA 0.667 45.760 45.100 -0.012 0.000 0.771 209 G HN 0.995 nan 8.290 nan 0.000 0.544 210 A N 1.331 124.142 122.820 -0.016 0.000 1.917 210 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 210 A C 2.736 180.292 177.584 -0.048 0.000 1.182 210 A CA 2.381 54.403 52.037 -0.026 0.000 0.633 210 A CB -0.625 18.365 19.000 -0.017 0.000 0.819 210 A HN 0.759 nan 8.150 nan 0.000 0.448 211 A N -0.565 122.229 122.820 -0.044 0.000 1.930 211 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 211 A C 2.123 179.673 177.584 -0.057 0.000 1.175 211 A CA 1.753 53.755 52.037 -0.058 0.000 0.627 211 A CB -0.364 18.610 19.000 -0.042 0.000 0.815 211 A HN 0.566 nan 8.150 nan 0.000 0.443 212 K N -0.338 120.037 120.400 -0.041 0.000 2.062 212 K HA 0.056 4.376 4.320 -0.000 0.000 0.205 212 K C 2.197 178.772 176.600 -0.041 0.000 1.051 212 K CA 0.925 57.189 56.287 -0.038 0.000 0.941 212 K CB -0.283 32.202 32.500 -0.026 0.000 0.719 212 K HN 0.400 nan 8.250 nan 0.000 0.440 213 A N 1.257 124.055 122.820 -0.037 0.000 2.070 213 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 213 A C 2.246 179.801 177.584 -0.049 0.000 1.159 213 A CA 1.096 53.112 52.037 -0.034 0.000 0.656 213 A CB -0.626 18.361 19.000 -0.022 0.000 0.800 213 A HN 0.063 nan 8.150 nan 0.000 0.453 214 V N -0.203 119.669 119.914 -0.069 0.000 2.392 214 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 214 V C 2.987 179.032 176.094 -0.081 0.000 1.059 214 V CA 1.885 64.131 62.300 -0.091 0.000 1.051 214 V CB -1.192 30.556 31.823 -0.124 0.000 0.658 214 V HN 0.627 nan 8.190 nan 0.000 0.455 215 A N -0.409 122.368 122.820 -0.072 0.000 2.019 215 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 215 A C 2.204 179.759 177.584 -0.049 0.000 1.164 215 A CA 1.554 53.552 52.037 -0.065 0.000 0.644 215 A CB -0.481 18.486 19.000 -0.056 0.000 0.805 215 A HN 0.533 nan 8.150 nan 0.000 0.449 216 L N -0.333 120.865 121.223 -0.042 0.000 2.083 216 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 216 L C 2.480 179.330 176.870 -0.034 0.000 1.083 216 L CA 1.699 56.519 54.840 -0.033 0.000 0.752 216 L CB -0.378 41.665 42.059 -0.028 0.000 0.899 216 L HN 0.482 nan 8.230 nan 0.000 0.433 217 V N -4.229 115.660 119.914 -0.042 0.000 3.471 217 V HA 0.148 4.268 4.120 -0.000 0.000 0.258 217 V C 0.906 176.974 176.094 -0.044 0.000 1.192 217 V CA 0.128 62.403 62.300 -0.042 0.000 1.116 217 V CB 0.148 31.941 31.823 -0.050 0.000 0.792 217 V HN 0.199 nan 8.190 nan 0.000 0.459 218 L N 1.008 122.197 121.223 -0.056 0.000 2.470 218 L HA 0.437 4.777 4.340 -0.000 0.000 0.253 218 L C -1.950 174.877 176.870 -0.071 0.000 1.163 218 L CA -1.391 53.411 54.840 -0.062 0.000 0.932 218 L CB 1.864 43.870 42.059 -0.088 0.000 1.213 218 L HN 0.018 nan 8.230 nan 0.000 0.485 219 P HA -0.220 nan 4.420 nan 0.000 0.217 219 P C 1.013 178.279 177.300 -0.056 0.000 1.151 219 P CA 1.412 64.488 63.100 -0.041 0.000 0.849 219 P CB 0.301 31.991 31.700 -0.018 0.000 0.787 220 E N -0.886 119.276 120.200 -0.063 0.000 2.333 220 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 220 E C 1.264 177.742 176.600 -0.204 0.000 1.007 220 E CA 0.649 56.999 56.400 -0.083 0.000 0.845 220 E CB -0.415 29.289 29.700 0.008 0.000 0.766 220 E HN 0.362 nan 8.360 nan 0.000 0.507 221 L N 0.885 121.972 121.223 -0.225 0.000 2.653 221 L HA 0.124 4.464 4.340 -0.000 0.000 0.231 221 L C 0.837 177.631 176.870 -0.127 0.000 1.153 221 L CA -0.259 54.444 54.840 -0.228 0.000 0.933 221 L CB -0.010 41.900 42.059 -0.248 0.000 1.175 221 L HN -0.074 nan 8.230 nan 0.000 0.473 222 K N 1.200 121.545 120.400 -0.092 0.000 2.472 222 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 222 K C 1.230 177.800 176.600 -0.050 0.000 1.028 222 K CA 0.975 57.226 56.287 -0.060 0.000 1.045 222 K CB 0.348 32.823 32.500 -0.042 0.000 0.902 222 K HN 0.253 nan 8.250 nan 0.000 0.478 223 G N 3.733 112.507 108.800 -0.043 0.000 2.189 223 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.267 223 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.267 223 G C 0.575 175.455 174.900 -0.034 0.000 0.975 223 G CA 0.823 45.903 45.100 -0.032 0.000 0.644 223 G HN 0.759 nan 8.290 nan 0.000 0.537 224 K N -0.796 119.576 120.400 -0.048 0.000 2.367 224 K HA 0.437 4.757 4.320 -0.000 0.000 0.194 224 K C 0.689 177.264 176.600 -0.040 0.000 1.027 224 K CA 0.253 56.514 56.287 -0.044 0.000 1.075 224 K CB 0.484 32.947 32.500 -0.062 0.000 0.845 224 K HN 0.393 nan 8.250 nan 0.000 0.529 225 L N 0.706 121.901 121.223 -0.047 0.000 2.401 225 L HA 0.424 4.764 4.340 -0.000 0.000 0.266 225 L C -0.648 176.201 176.870 -0.035 0.000 0.991 225 L CA -1.034 53.780 54.840 -0.044 0.000 0.818 225 L CB 1.739 43.759 42.059 -0.066 0.000 1.321 225 L HN -0.061 nan 8.230 nan 0.000 0.413 226 N N 0.229 118.914 118.700 -0.026 0.000 2.647 226 N HA 0.850 5.590 4.740 -0.000 0.000 0.266 226 N C -1.073 174.428 175.510 -0.015 0.000 1.373 226 N CA -0.087 52.951 53.050 -0.020 0.000 0.807 226 N CB 3.017 41.496 38.487 -0.014 0.000 1.513 226 N HN 0.798 nan 8.380 nan 0.000 0.505 227 G N -0.409 108.384 108.800 -0.011 0.000 2.488 227 G HA2 0.582 4.542 3.960 -0.000 0.000 0.301 227 G HA3 0.582 4.542 3.960 -0.000 0.000 0.301 227 G C -1.457 173.442 174.900 -0.002 0.000 1.339 227 G CA -0.468 44.629 45.100 -0.005 0.000 0.803 227 G HN 0.689 nan 8.290 nan 0.000 0.482 228 M N -1.297 118.306 119.600 0.004 0.000 2.755 228 M HA 0.913 5.393 4.480 -0.000 0.000 0.273 228 M C -0.975 175.333 176.300 0.014 0.000 1.278 228 M CA -1.073 54.229 55.300 0.003 0.000 0.819 228 M CB 1.884 34.484 32.600 0.000 0.000 1.694 228 M HN 1.582 nan 8.290 nan 0.000 0.460 229 A N 1.308 124.133 122.820 0.009 0.000 2.423 229 A HA 0.944 5.264 4.320 -0.000 0.000 0.304 229 A C -1.292 176.301 177.584 0.015 0.000 1.104 229 A CA -0.921 51.130 52.037 0.023 0.000 0.757 229 A CB 2.165 21.166 19.000 0.003 0.000 1.313 229 A HN 0.944 nan 8.150 nan 0.000 0.423 230 M N 2.506 122.127 119.600 0.035 0.000 2.060 230 M HA 0.302 4.782 4.480 -0.000 0.000 0.275 230 M C -0.721 175.609 176.300 0.050 0.000 0.919 230 M CA -0.614 54.703 55.300 0.028 0.000 0.970 230 M CB 1.447 34.062 32.600 0.024 0.000 1.670 230 M HN 0.592 nan 8.290 nan 0.000 0.440 231 R N 2.180 122.703 120.500 0.039 0.000 2.389 231 R HA 0.513 4.853 4.340 -0.000 0.000 0.295 231 R C -0.345 176.004 176.300 0.083 0.000 1.075 231 R CA -0.164 55.979 56.100 0.072 0.000 1.005 231 R CB 0.495 30.824 30.300 0.049 0.000 0.987 231 R HN 0.586 nan 8.270 nan 0.000 0.452 232 V N 0.465 120.441 119.914 0.103 0.000 3.074 232 V HA 0.543 4.663 4.120 -0.000 0.000 0.314 232 V C -2.398 173.786 176.094 0.151 0.000 1.117 232 V CA -2.716 59.642 62.300 0.097 0.000 1.014 232 V CB 2.311 34.169 31.823 0.059 0.000 1.057 232 V HN 0.441 nan 8.190 nan 0.000 0.438 233 P HA 0.191 nan 4.420 nan 0.000 0.237 233 P C -0.247 177.123 177.300 0.116 0.000 1.701 233 P CA 0.542 63.784 63.100 0.236 0.000 0.955 233 P CB -0.831 30.962 31.700 0.156 0.000 1.937 234 T N -3.155 111.340 114.554 -0.098 0.000 2.876 234 T HA 0.425 4.775 4.350 -0.000 0.000 0.289 234 T C -2.270 171.980 174.700 -0.750 0.000 1.014 234 T CA -2.446 59.504 62.100 -0.251 0.000 0.986 234 T CB 2.499 71.276 68.868 -0.152 0.000 1.021 234 T HN -0.159 nan 8.240 nan 0.000 0.458 235 P HA 0.109 nan 4.420 nan 0.000 0.231 235 P C -0.024 177.008 177.300 -0.446 0.000 1.168 235 P CA 0.535 63.192 63.100 -0.738 0.000 0.779 235 P CB 0.133 31.673 31.700 -0.268 0.000 0.844 236 N N -1.690 116.813 118.700 -0.328 0.000 3.043 236 N HA 0.337 5.077 4.740 -0.000 0.000 0.243 236 N C -1.959 173.432 175.510 -0.199 0.000 1.347 236 N CA -0.321 52.590 53.050 -0.231 0.000 0.896 236 N CB 1.176 39.553 38.487 -0.183 0.000 1.501 236 N HN -0.277 nan 8.380 nan 0.000 0.504 237 V N 0.183 119.966 119.914 -0.219 0.000 3.313 237 V HA -0.046 4.074 4.120 -0.000 0.000 0.477 237 V C -0.771 175.126 176.094 -0.329 0.000 0.682 237 V CA 0.117 62.291 62.300 -0.210 0.000 2.019 237 V CB -1.246 30.538 31.823 -0.065 0.000 2.473 237 V HN 0.813 nan 8.190 nan 0.000 0.500 238 S N 2.001 117.358 115.700 -0.573 0.000 2.697 238 S HA 0.933 5.403 4.470 -0.000 0.000 0.289 238 S C -0.673 173.694 174.600 -0.388 0.000 1.149 238 S CA -0.269 57.529 58.200 -0.670 0.000 0.850 238 S CB 2.546 64.956 63.200 -1.317 0.000 1.151 238 S HN 1.749 nan 8.310 nan 0.000 0.491 239 V N 1.440 121.279 119.914 -0.124 0.000 2.808 239 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 239 V C -1.441 174.702 176.094 0.082 0.000 1.099 239 V CA -0.456 61.798 62.300 -0.078 0.000 0.920 239 V CB 1.840 33.288 31.823 -0.624 0.000 1.014 239 V HN 0.687 nan 8.190 nan 0.000 0.425 240 V N 5.071 125.043 119.914 0.097 0.000 2.481 240 V HA 0.515 4.635 4.120 -0.000 0.000 0.286 240 V C -0.515 175.572 176.094 -0.011 0.000 1.042 240 V CA -0.259 62.091 62.300 0.083 0.000 0.928 240 V CB 1.784 33.680 31.823 0.122 0.000 0.986 240 V HN 0.976 nan 8.190 nan 0.000 0.462 241 D N 4.287 124.692 120.400 0.009 0.000 2.454 241 D HA 0.396 5.036 4.640 -0.000 0.000 0.247 241 D C -1.082 175.242 176.300 0.040 0.000 1.129 241 D CA -0.347 53.641 54.000 -0.022 0.000 0.877 241 D CB 1.365 42.135 40.800 -0.051 0.000 1.082 241 D HN 0.339 nan 8.370 nan 0.000 0.537 242 L N 4.375 125.652 121.223 0.091 0.000 2.296 242 L HA 0.615 4.955 4.340 -0.000 0.000 0.286 242 L C -1.419 175.498 176.870 0.080 0.000 1.023 242 L CA -0.635 54.282 54.840 0.129 0.000 0.812 242 L CB 1.727 43.965 42.059 0.299 0.000 1.223 242 L HN 0.208 nan 8.230 nan 0.000 0.421 243 V N 5.283 125.229 119.914 0.053 0.000 2.409 243 V HA 0.908 5.028 4.120 -0.000 0.000 0.291 243 V C -0.027 176.092 176.094 0.042 0.000 1.020 243 V CA -0.112 62.208 62.300 0.034 0.000 0.848 243 V CB 1.038 32.870 31.823 0.015 0.000 0.990 243 V HN 0.993 nan 8.190 nan 0.000 0.430 244 A N 4.129 126.977 122.820 0.048 0.000 2.539 244 A HA 0.839 5.159 4.320 -0.000 0.000 0.296 244 A C -0.815 176.794 177.584 0.041 0.000 1.073 244 A CA -0.704 51.364 52.037 0.051 0.000 0.700 244 A CB 1.657 20.705 19.000 0.080 0.000 1.296 244 A HN 0.606 nan 8.150 nan 0.000 0.405 245 E N 0.982 121.205 120.200 0.038 0.000 2.200 245 E HA 0.460 4.810 4.350 -0.000 0.000 0.283 245 E C -1.085 175.546 176.600 0.052 0.000 1.015 245 E CA -0.391 56.028 56.400 0.032 0.000 0.819 245 E CB 1.549 31.265 29.700 0.026 0.000 1.081 245 E HN 0.408 nan 8.360 nan 0.000 0.397 246 L N 2.307 123.558 121.223 0.046 0.000 2.332 246 L HA 0.224 4.564 4.340 -0.000 0.000 0.269 246 L C 1.589 178.497 176.870 0.063 0.000 1.016 246 L CA -0.013 54.873 54.840 0.076 0.000 0.809 246 L CB 0.864 42.959 42.059 0.060 0.000 1.280 246 L HN 0.531 nan 8.230 nan 0.000 0.447 247 E N 0.281 120.534 120.200 0.088 0.000 2.060 247 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 247 E C 0.224 176.857 176.600 0.055 0.000 0.974 247 E CA 0.393 56.833 56.400 0.065 0.000 0.808 247 E CB 0.212 29.953 29.700 0.068 0.000 0.768 247 E HN 0.350 nan 8.360 nan 0.000 0.453 248 K N 2.179 122.630 120.400 0.085 0.000 2.270 248 K HA 0.032 4.352 4.320 -0.000 0.000 0.276 248 K C -0.354 176.251 176.600 0.007 0.000 1.023 248 K CA -0.086 56.244 56.287 0.072 0.000 0.955 248 K CB 0.900 33.497 32.500 0.161 0.000 0.975 248 K HN -0.115 nan 8.250 nan 0.000 0.471 249 E N 3.153 123.348 120.200 -0.008 0.000 2.290 249 E HA 0.127 4.477 4.350 -0.000 0.000 0.277 249 E C -0.649 175.898 176.600 -0.089 0.000 1.035 249 E CA -0.585 55.789 56.400 -0.043 0.000 0.873 249 E CB 0.713 30.399 29.700 -0.023 0.000 1.029 249 E HN 0.423 nan 8.360 nan 0.000 0.419 250 V N 0.837 120.659 119.914 -0.154 0.000 3.167 250 V HA 0.730 4.850 4.120 -0.000 0.000 0.310 250 V C -0.225 175.771 176.094 -0.163 0.000 1.207 250 V CA -0.522 61.641 62.300 -0.228 0.000 1.059 250 V CB 1.600 33.105 31.823 -0.530 0.000 1.079 250 V HN 0.753 nan 8.190 nan 0.000 0.446 251 T N -2.579 111.883 114.554 -0.153 0.000 2.926 251 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 251 T C 0.741 175.382 174.700 -0.098 0.000 1.054 251 T CA -0.032 62.011 62.100 -0.095 0.000 1.015 251 T CB 1.503 70.338 68.868 -0.055 0.000 1.167 251 T HN 0.697 nan 8.240 nan 0.000 0.526 252 V N 1.083 120.961 119.914 -0.059 0.000 2.332 252 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 252 V C 2.677 178.765 176.094 -0.010 0.000 1.055 252 V CA 2.117 64.394 62.300 -0.037 0.000 1.038 252 V CB -1.073 30.739 31.823 -0.018 0.000 0.651 252 V HN 0.898 nan 8.190 nan 0.000 0.450 253 E N 0.358 120.556 120.200 -0.004 0.000 2.058 253 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 253 E C 2.197 178.810 176.600 0.023 0.000 0.997 253 E CA 1.654 58.064 56.400 0.018 0.000 0.801 253 E CB -0.304 29.403 29.700 0.012 0.000 0.746 253 E HN 0.709 nan 8.360 nan 0.000 0.450 254 E N -0.062 120.139 120.200 0.001 0.000 2.106 254 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 254 E C 2.100 178.759 176.600 0.098 0.000 0.984 254 E CA 1.072 57.494 56.400 0.037 0.000 0.806 254 E CB -0.004 29.696 29.700 -0.000 0.000 0.750 254 E HN 0.063 nan 8.360 nan 0.000 0.458 255 V N 2.095 122.004 119.914 -0.009 0.000 2.270 255 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 255 V C 1.902 178.091 176.094 0.159 0.000 1.043 255 V CA 1.761 64.104 62.300 0.071 0.000 1.014 255 V CB -0.509 31.285 31.823 -0.049 0.000 0.645 255 V HN 0.255 nan 8.190 nan 0.000 0.447 256 N N 0.398 119.169 118.700 0.119 0.000 2.166 256 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 256 N C 1.852 177.371 175.510 0.015 0.000 1.019 256 N CA 1.596 54.758 53.050 0.186 0.000 0.856 256 N CB -0.499 38.145 38.487 0.263 0.000 0.993 256 N HN 0.496 nan 8.380 nan 0.000 0.426 257 A N 0.915 123.740 122.820 0.009 0.000 1.877 257 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 257 A C 2.363 179.911 177.584 -0.060 0.000 1.186 257 A CA 2.019 54.020 52.037 -0.060 0.000 0.620 257 A CB -0.901 18.100 19.000 0.002 0.000 0.822 257 A HN 0.312 nan 8.150 nan 0.000 0.443 258 A N -0.381 122.472 122.820 0.056 0.000 1.902 258 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 258 A C 2.186 179.772 177.584 0.003 0.000 1.181 258 A CA 1.482 53.545 52.037 0.043 0.000 0.623 258 A CB -0.594 18.483 19.000 0.128 0.000 0.818 258 A HN 0.474 nan 8.150 nan 0.000 0.443 259 L N -0.712 120.536 121.223 0.042 0.000 2.046 259 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 259 L C 2.652 179.485 176.870 -0.063 0.000 1.077 259 L CA 1.950 56.825 54.840 0.058 0.000 0.747 259 L CB -0.417 41.743 42.059 0.168 0.000 0.896 259 L HN 0.469 nan 8.230 nan 0.000 0.432 260 K N 0.394 120.573 120.400 -0.368 0.000 2.057 260 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 260 K C 2.145 178.599 176.600 -0.243 0.000 1.049 260 K CA 1.328 57.248 56.287 -0.612 0.000 0.931 260 K CB -0.085 31.732 32.500 -1.139 0.000 0.714 260 K HN 0.255 nan 8.250 nan 0.000 0.440 261 A N 0.974 123.692 122.820 -0.171 0.000 1.933 261 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 261 A C 2.292 179.843 177.584 -0.055 0.000 1.175 261 A CA 1.880 53.861 52.037 -0.093 0.000 0.628 261 A CB -0.732 18.226 19.000 -0.071 0.000 0.814 261 A HN 0.490 nan 8.150 nan 0.000 0.444 262 A N -0.431 122.364 122.820 -0.041 0.000 1.968 262 A HA 0.282 4.602 4.320 -0.000 0.000 0.217 262 A C 2.415 180.003 177.584 0.008 0.000 1.169 262 A CA 1.676 53.705 52.037 -0.012 0.000 0.638 262 A CB -0.774 18.229 19.000 0.004 0.000 0.812 262 A HN 0.978 nan 8.150 nan 0.000 0.446 263 A N -0.035 122.795 122.820 0.017 0.000 1.969 263 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 263 A C 1.777 179.381 177.584 0.032 0.000 1.169 263 A CA 1.441 53.508 52.037 0.050 0.000 0.635 263 A CB -0.325 18.737 19.000 0.103 0.000 0.810 263 A HN 0.614 nan 8.150 nan 0.000 0.445 264 E N -0.684 119.519 120.200 0.004 0.000 2.474 264 E HA 0.164 4.514 4.350 -0.000 0.000 0.194 264 E C 1.358 177.957 176.600 -0.002 0.000 1.041 264 E CA 0.155 56.556 56.400 0.003 0.000 0.874 264 E CB 0.251 29.944 29.700 -0.012 0.000 0.914 264 E HN 0.558 nan 8.360 nan 0.000 0.498 265 G N 1.987 110.783 108.800 -0.006 0.000 3.441 265 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.195 265 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.195 265 G C 0.895 175.793 174.900 -0.002 0.000 1.633 265 G CA 0.025 45.121 45.100 -0.007 0.000 0.895 265 G HN 0.178 nan 8.290 nan 0.000 0.654 266 E N -0.032 120.165 120.200 -0.005 0.000 2.265 266 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 266 E C 1.784 178.384 176.600 -0.001 0.000 0.996 266 E CA 0.821 57.218 56.400 -0.004 0.000 0.832 266 E CB -0.166 29.528 29.700 -0.009 0.000 0.756 266 E HN 0.306 nan 8.360 nan 0.000 0.491 267 L N 0.679 121.905 121.223 0.006 0.000 2.667 267 L HA 0.186 4.526 4.340 -0.000 0.000 0.232 267 L C 0.785 177.668 176.870 0.022 0.000 1.138 267 L CA -0.496 54.352 54.840 0.013 0.000 0.921 267 L CB 0.147 42.221 42.059 0.024 0.000 1.180 267 L HN 0.026 nan 8.230 nan 0.000 0.487 268 K N 0.827 121.239 120.400 0.019 0.000 2.511 268 K HA 0.077 4.397 4.320 -0.000 0.000 0.280 268 K C 1.249 177.862 176.600 0.022 0.000 1.008 268 K CA 1.174 57.476 56.287 0.024 0.000 1.050 268 K CB 0.293 32.804 32.500 0.018 0.000 0.889 268 K HN 0.244 nan 8.250 nan 0.000 0.484 269 G N 3.740 112.557 108.800 0.028 0.000 2.268 269 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.240 269 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.240 269 G C 0.633 175.546 174.900 0.022 0.000 1.010 269 G CA 0.252 45.364 45.100 0.020 0.000 0.618 269 G HN 0.545 nan 8.290 nan 0.000 0.516 270 I N -0.434 120.152 120.570 0.026 0.000 2.947 270 I HA 0.429 4.599 4.170 -0.000 0.000 0.263 270 I C 0.988 177.137 176.117 0.054 0.000 1.130 270 I CA 0.532 61.848 61.300 0.027 0.000 1.448 270 I CB -0.464 37.542 38.000 0.010 0.000 1.222 270 I HN 0.278 nan 8.210 nan 0.000 0.453 271 L N 0.858 122.121 121.223 0.066 0.000 2.346 271 L HA 0.773 5.113 4.340 -0.000 0.000 0.276 271 L C -0.420 176.516 176.870 0.109 0.000 1.006 271 L CA -0.267 54.632 54.840 0.099 0.000 0.817 271 L CB 1.516 43.639 42.059 0.108 0.000 1.272 271 L HN 0.119 nan 8.230 nan 0.000 0.421 272 A N 3.668 126.570 122.820 0.137 0.000 2.435 272 A HA 0.729 5.049 4.320 -0.000 0.000 0.296 272 A C -2.065 175.653 177.584 0.223 0.000 1.147 272 A CA -0.463 51.671 52.037 0.161 0.000 0.775 272 A CB 1.190 20.281 19.000 0.152 0.000 1.340 272 A HN 0.727 nan 8.150 nan 0.000 0.427 273 Y N 0.479 120.825 120.300 0.077 0.000 2.373 273 Y HA 0.604 5.154 4.550 0.000 0.000 0.336 273 Y C -0.247 175.706 175.900 0.088 0.000 0.979 273 Y CA -0.297 57.845 58.100 0.070 0.000 1.080 273 Y CB 1.981 40.470 38.460 0.047 0.000 1.190 273 Y HN 0.717 nan 8.280 nan 0.000 0.446 274 S N 4.584 120.098 115.700 -0.308 0.000 2.561 274 S HA 0.378 4.848 4.470 -0.000 0.000 0.303 274 S C -0.406 174.010 174.600 -0.306 0.000 1.110 274 S CA -0.594 57.502 58.200 -0.174 0.000 1.034 274 S CB 0.982 64.221 63.200 0.065 0.000 1.010 274 S HN 0.863 nan 8.310 nan 0.000 0.482 275 E N 2.379 122.472 120.200 -0.179 0.000 2.465 275 E HA 0.147 4.497 4.350 -0.000 0.000 0.195 275 E C -0.312 176.266 176.600 -0.036 0.000 1.028 275 E CA -0.100 56.231 56.400 -0.115 0.000 0.899 275 E CB 0.434 30.125 29.700 -0.016 0.000 1.032 275 E HN 0.594 nan 8.360 nan 0.000 0.468 276 E N 2.353 122.540 120.200 -0.021 0.000 2.266 276 E HA 0.151 4.501 4.350 -0.000 0.000 0.277 276 E C -2.165 174.451 176.600 0.026 0.000 1.018 276 E CA -2.123 54.274 56.400 -0.006 0.000 0.840 276 E CB 1.321 31.003 29.700 -0.031 0.000 1.082 276 E HN -0.022 nan 8.360 nan 0.000 0.395 277 P HA 0.198 nan 4.420 nan 0.000 0.231 277 P C -0.266 177.061 177.300 0.045 0.000 1.811 277 P CA 0.081 63.211 63.100 0.050 0.000 1.051 277 P CB -0.020 31.697 31.700 0.029 0.000 1.951 278 L N 1.659 122.921 121.223 0.065 0.000 2.472 278 L HA 0.636 4.976 4.340 -0.000 0.000 0.256 278 L C 1.068 177.948 176.870 0.017 0.000 1.111 278 L CA -1.136 53.685 54.840 -0.031 0.000 0.800 278 L CB 1.003 42.955 42.059 -0.178 0.000 1.286 278 L HN 0.045 nan 8.230 nan 0.000 0.479 279 V N -3.579 116.241 119.914 -0.156 0.000 3.158 279 V HA 0.382 4.502 4.120 -0.000 0.000 0.311 279 V C 0.797 176.629 176.094 -0.435 0.000 1.181 279 V CA -0.020 62.209 62.300 -0.117 0.000 1.054 279 V CB 1.389 33.207 31.823 -0.010 0.000 1.085 279 V HN 0.878 nan 8.190 nan 0.000 0.446 280 S N 0.482 116.026 115.700 -0.259 0.000 2.365 280 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 280 S C 1.773 176.265 174.600 -0.181 0.000 1.039 280 S CA 1.693 59.757 58.200 -0.228 0.000 1.033 280 S CB -0.748 62.506 63.200 0.091 0.000 0.887 280 S HN 0.808 nan 8.310 nan 0.000 0.447 281 R N 1.775 122.192 120.500 -0.139 0.000 2.170 281 R HA -0.042 4.298 4.340 -0.000 0.000 0.242 281 R C 1.504 177.694 176.300 -0.184 0.000 1.145 281 R CA 1.363 57.385 56.100 -0.130 0.000 0.984 281 R CB -1.188 29.052 30.300 -0.102 0.000 0.869 281 R HN 0.592 nan 8.270 nan 0.000 0.455 282 D N -0.716 119.513 120.400 -0.285 0.000 2.310 282 D HA -0.131 4.509 4.640 -0.000 0.000 0.212 282 D C 0.923 176.871 176.300 -0.587 0.000 0.965 282 D CA 0.969 54.711 54.000 -0.430 0.000 0.879 282 D CB -0.034 40.435 40.800 -0.551 0.000 0.921 282 D HN 0.326 nan 8.370 nan 0.000 0.510 283 Y N -0.036 120.065 120.300 -0.331 0.000 2.458 283 Y HA 0.127 4.677 4.550 -0.000 0.000 0.256 283 Y C 0.595 176.422 175.900 -0.121 0.000 1.159 283 Y CA -0.701 57.255 58.100 -0.240 0.000 1.261 283 Y CB -0.056 38.227 38.460 -0.294 0.000 1.119 283 Y HN -0.225 nan 8.280 nan 0.000 0.524 284 N N 0.891 119.579 118.700 -0.020 0.000 2.452 284 N HA 0.275 5.015 4.740 -0.000 0.000 0.266 284 N C 1.011 176.562 175.510 0.070 0.000 1.209 284 N CA 1.540 54.612 53.050 0.037 0.000 0.929 284 N CB 0.442 38.919 38.487 -0.016 0.000 1.063 284 N HN 0.501 nan 8.380 nan 0.000 0.472 285 G N 1.464 110.344 108.800 0.133 0.000 2.195 285 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.224 285 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.224 285 G C 0.209 175.099 174.900 -0.017 0.000 0.990 285 G CA 0.196 45.324 45.100 0.046 0.000 0.639 285 G HN 0.820 nan 8.290 nan 0.000 0.514 286 S N 0.867 116.579 115.700 0.021 0.000 2.537 286 S HA 0.433 4.903 4.470 -0.000 0.000 0.286 286 S C 1.815 176.390 174.600 -0.042 0.000 1.299 286 S CA 1.365 59.579 58.200 0.023 0.000 1.067 286 S CB 0.840 64.142 63.200 0.169 0.000 0.864 286 S HN 1.213 nan 8.310 nan 0.000 0.494 287 T N 1.819 116.291 114.554 -0.137 0.000 3.060 287 T HA 0.174 4.524 4.350 -0.000 0.000 0.249 287 T C 0.819 175.432 174.700 -0.144 0.000 1.079 287 T CA 0.319 62.227 62.100 -0.320 0.000 1.013 287 T CB -0.597 67.900 68.868 -0.617 0.000 0.975 287 T HN 0.612 nan 8.240 nan 0.000 0.518 288 V N -0.087 119.814 119.914 -0.021 0.000 3.264 288 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 288 V C 1.199 177.340 176.094 0.079 0.000 1.086 288 V CA -0.273 62.048 62.300 0.034 0.000 1.090 288 V CB 1.054 32.921 31.823 0.073 0.000 1.112 288 V HN 0.204 nan 8.190 nan 0.000 0.472 289 S N 0.498 116.246 115.700 0.080 0.000 2.478 289 S HA 0.186 4.656 4.470 -0.000 0.000 0.222 289 S C 0.794 175.460 174.600 0.110 0.000 1.008 289 S CA 0.876 59.134 58.200 0.097 0.000 0.928 289 S CB 0.014 63.244 63.200 0.051 0.000 0.781 289 S HN 1.089 nan 8.310 nan 0.000 0.518 290 S N 0.672 116.442 115.700 0.117 0.000 2.584 290 S HA 0.446 4.916 4.470 -0.000 0.000 0.280 290 S C -1.429 173.251 174.600 0.133 0.000 1.162 290 S CA -0.511 57.769 58.200 0.132 0.000 0.951 290 S CB 1.485 64.774 63.200 0.150 0.000 1.108 290 S HN 0.037 nan 8.310 nan 0.000 0.464 291 T N 5.645 120.270 114.554 0.118 0.000 2.833 291 T HA 0.420 4.770 4.350 -0.000 0.000 0.297 291 T C -0.137 174.599 174.700 0.060 0.000 1.015 291 T CA -0.525 61.648 62.100 0.122 0.000 0.963 291 T CB 0.393 69.370 68.868 0.182 0.000 0.955 291 T HN 0.567 nan 8.240 nan 0.000 0.449 292 I N 3.257 123.841 120.570 0.023 0.000 2.598 292 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 292 I C 0.984 177.032 176.117 -0.116 0.000 1.140 292 I CA -0.011 61.230 61.300 -0.098 0.000 1.420 292 I CB 0.245 38.228 38.000 -0.028 0.000 1.387 292 I HN 0.703 nan 8.210 nan 0.000 0.553 293 D N 6.667 126.986 120.400 -0.136 0.000 2.522 293 D HA 0.241 4.881 4.640 -0.000 0.000 0.218 293 D C 1.062 177.271 176.300 -0.152 0.000 1.149 293 D CA -0.152 53.815 54.000 -0.055 0.000 0.981 293 D CB 1.004 41.764 40.800 -0.066 0.000 1.041 293 D HN 0.672 nan 8.370 nan 0.000 0.518 294 A N 4.054 126.706 122.820 -0.279 0.000 1.948 294 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 294 A C 2.240 179.762 177.584 -0.102 0.000 1.177 294 A CA 0.954 52.839 52.037 -0.253 0.000 0.636 294 A CB -0.383 18.298 19.000 -0.533 0.000 0.815 294 A HN 0.693 nan 8.150 nan 0.000 0.449 295 L N -0.501 120.675 121.223 -0.079 0.000 2.265 295 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 295 L C 2.401 179.252 176.870 -0.032 0.000 1.117 295 L CA 1.309 56.130 54.840 -0.031 0.000 0.782 295 L CB -0.264 41.791 42.059 -0.006 0.000 0.914 295 L HN 0.321 nan 8.230 nan 0.000 0.441 296 S N -1.584 114.083 115.700 -0.054 0.000 2.501 296 S HA -0.004 4.466 4.470 -0.000 0.000 0.220 296 S C 0.890 175.449 174.600 -0.069 0.000 0.997 296 S CA 0.042 58.203 58.200 -0.066 0.000 0.919 296 S CB -0.037 63.100 63.200 -0.105 0.000 0.778 296 S HN 0.356 nan 8.310 nan 0.000 0.523 297 T N 3.018 117.533 114.554 -0.065 0.000 2.905 297 T HA 0.149 4.499 4.350 -0.000 0.000 0.299 297 T C -0.315 174.362 174.700 -0.038 0.000 1.024 297 T CA 0.832 62.901 62.100 -0.052 0.000 1.151 297 T CB 0.093 68.947 68.868 -0.023 0.000 0.987 297 T HN 0.262 nan 8.240 nan 0.000 0.535 298 M N 3.441 123.018 119.600 -0.040 0.000 2.484 298 M HA 0.626 5.106 4.480 -0.000 0.000 0.289 298 M C -1.954 174.324 176.300 -0.036 0.000 1.206 298 M CA -0.752 54.528 55.300 -0.034 0.000 0.892 298 M CB 1.927 34.508 32.600 -0.032 0.000 1.712 298 M HN 0.376 nan 8.290 nan 0.000 0.462 299 V N 4.569 124.462 119.914 -0.036 0.000 2.888 299 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 299 V C -0.977 175.097 176.094 -0.034 0.000 1.114 299 V CA -0.630 61.645 62.300 -0.043 0.000 0.940 299 V CB 2.401 34.186 31.823 -0.062 0.000 1.021 299 V HN 0.782 nan 8.190 nan 0.000 0.426 300 I N 2.439 122.991 120.570 -0.031 0.000 2.545 300 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 300 I C 0.010 176.112 176.117 -0.025 0.000 1.040 300 I CA -0.495 60.791 61.300 -0.024 0.000 1.068 300 I CB 1.993 39.983 38.000 -0.017 0.000 1.251 300 I HN 0.654 nan 8.210 nan 0.000 0.424 301 D N 4.170 124.557 120.400 -0.022 0.000 3.070 301 D HA -0.216 4.424 4.640 -0.000 0.000 0.220 301 D C 1.235 177.519 176.300 -0.027 0.000 1.176 301 D CA 1.796 55.784 54.000 -0.020 0.000 0.924 301 D CB -1.060 39.731 40.800 -0.015 0.000 1.124 301 D HN 1.164 nan 8.370 nan 0.000 0.411 302 G N -0.707 108.070 108.800 -0.039 0.000 2.166 302 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.260 302 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.260 302 G C 1.154 176.017 174.900 -0.062 0.000 0.986 302 G CA 1.211 46.278 45.100 -0.056 0.000 0.683 302 G HN 0.430 nan 8.290 nan 0.000 0.527 303 K N -1.336 119.038 120.400 -0.044 0.000 2.443 303 K HA 0.314 4.634 4.320 -0.000 0.000 0.200 303 K C 1.202 177.788 176.600 -0.024 0.000 1.278 303 K CA 0.205 56.473 56.287 -0.032 0.000 0.925 303 K CB 0.184 32.676 32.500 -0.014 0.000 1.225 303 K HN 0.504 nan 8.250 nan 0.000 0.514 304 M N 2.352 121.940 119.600 -0.020 0.000 2.144 304 M HA 0.241 4.721 4.480 -0.000 0.000 0.356 304 M C -1.040 175.249 176.300 -0.019 0.000 1.217 304 M CA -0.302 54.992 55.300 -0.011 0.000 1.087 304 M CB 1.202 33.798 32.600 -0.007 0.000 1.609 304 M HN -0.182 nan 8.290 nan 0.000 0.467 305 V N 5.675 125.585 119.914 -0.007 0.000 2.823 305 V HA 0.601 4.721 4.120 -0.000 0.000 0.312 305 V C -1.349 174.747 176.094 0.005 0.000 1.072 305 V CA -0.708 61.585 62.300 -0.012 0.000 0.937 305 V CB 2.359 34.172 31.823 -0.016 0.000 1.013 305 V HN 0.932 nan 8.190 nan 0.000 0.430 306 K N 4.507 124.899 120.400 -0.013 0.000 2.323 306 K HA 0.760 5.080 4.320 -0.000 0.000 0.259 306 K C -1.985 174.585 176.600 -0.051 0.000 0.947 306 K CA -0.508 55.768 56.287 -0.019 0.000 0.819 306 K CB 1.944 34.424 32.500 -0.032 0.000 1.109 306 K HN 0.537 nan 8.250 nan 0.000 0.429 307 V N 4.339 124.211 119.914 -0.069 0.000 2.588 307 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 307 V C -0.731 175.190 176.094 -0.288 0.000 1.042 307 V CA -0.925 61.249 62.300 -0.211 0.000 0.877 307 V CB 1.869 33.503 31.823 -0.315 0.000 0.996 307 V HN 0.533 nan 8.190 nan 0.000 0.425 308 V N 3.254 122.966 119.914 -0.336 0.000 2.495 308 V HA 0.697 4.817 4.120 -0.000 0.000 0.298 308 V C -0.077 175.748 176.094 -0.448 0.000 1.031 308 V CA -0.246 61.841 62.300 -0.355 0.000 0.871 308 V CB 1.894 33.517 31.823 -0.333 0.000 0.988 308 V HN 0.862 nan 8.190 nan 0.000 0.432 309 S N 3.622 119.078 115.700 -0.405 0.000 2.547 309 S HA 0.664 5.134 4.470 -0.000 0.000 0.281 309 S C -1.321 173.153 174.600 -0.210 0.000 1.118 309 S CA -0.582 57.438 58.200 -0.299 0.000 0.947 309 S CB 0.858 63.949 63.200 -0.182 0.000 1.053 309 S HN 0.550 nan 8.310 nan 0.000 0.482 310 W N 3.653 124.839 121.300 -0.190 0.000 2.283 310 W HA 0.613 5.273 4.660 -0.000 0.000 0.341 310 W C -0.507 176.013 176.519 0.002 0.000 1.206 310 W CA -0.222 56.958 57.345 -0.274 0.000 1.294 310 W CB 0.753 29.579 29.460 -1.055 0.000 1.154 310 W HN 0.666 nan 8.180 nan 0.000 0.613 311 Y N -0.629 119.716 120.300 0.076 0.000 2.409 311 Y HA 0.210 4.760 4.550 -0.000 0.000 0.321 311 Y C -1.308 174.629 175.900 0.063 0.000 1.209 311 Y CA -2.267 55.869 58.100 0.060 0.000 1.086 311 Y CB 0.318 38.812 38.460 0.057 0.000 1.320 311 Y HN 0.346 nan 8.280 nan 0.000 0.440 312 D N 4.191 124.662 120.400 0.117 0.000 2.374 312 D HA 0.061 4.701 4.640 -0.000 0.000 0.240 312 D C 0.704 177.043 176.300 0.064 0.000 1.229 312 D CA 0.096 54.121 54.000 0.043 0.000 0.895 312 D CB 0.534 41.401 40.800 0.111 0.000 1.046 312 D HN 0.816 nan 8.370 nan 0.000 0.498 313 N N 3.339 121.975 118.700 -0.107 0.000 2.348 313 N HA -0.206 4.534 4.740 -0.000 0.000 0.185 313 N C 0.759 176.343 175.510 0.124 0.000 1.019 313 N CA 1.018 54.081 53.050 0.021 0.000 0.880 313 N CB 0.116 38.486 38.487 -0.196 0.000 0.965 313 N HN 0.576 nan 8.380 nan 0.000 0.437 314 E N 0.178 120.450 120.200 0.121 0.000 2.079 314 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 314 E C 1.660 178.372 176.600 0.185 0.000 0.961 314 E CA 1.059 57.560 56.400 0.168 0.000 0.823 314 E CB 0.002 29.834 29.700 0.219 0.000 0.789 314 E HN 0.332 nan 8.360 nan 0.000 0.459 315 T N 0.619 115.260 114.554 0.144 0.000 2.732 315 T HA -0.085 4.265 4.350 -0.000 0.000 0.261 315 T C 1.959 176.770 174.700 0.184 0.000 1.040 315 T CA 1.192 63.359 62.100 0.113 0.000 1.145 315 T CB -0.678 68.186 68.868 -0.007 0.000 0.866 315 T HN 0.307 nan 8.240 nan 0.000 0.427 316 G N 0.197 109.088 108.800 0.152 0.000 2.459 316 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 316 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 316 G C 1.408 176.428 174.900 0.200 0.000 1.183 316 G CA 0.954 46.141 45.100 0.145 0.000 0.776 316 G HN 0.524 nan 8.290 nan 0.000 0.552 317 Y N 1.809 122.188 120.300 0.131 0.000 2.165 317 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 317 Y C 3.183 179.143 175.900 0.101 0.000 1.155 317 Y CA 1.916 60.082 58.100 0.111 0.000 1.164 317 Y CB -0.141 38.392 38.460 0.121 0.000 0.978 317 Y HN 0.231 nan 8.280 nan 0.000 0.513 318 S N -0.811 115.051 115.700 0.270 0.000 2.382 318 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 318 S C 1.750 176.369 174.600 0.031 0.000 1.027 318 S CA 1.358 59.647 58.200 0.149 0.000 0.991 318 S CB -0.495 62.791 63.200 0.144 0.000 0.823 318 S HN 0.628 nan 8.310 nan 0.000 0.469 319 H N 0.515 119.573 119.070 -0.021 0.000 2.428 319 H HA 0.106 4.662 4.556 0.000 0.000 0.296 319 H C 2.200 177.477 175.328 -0.085 0.000 1.062 319 H CA 0.794 56.816 56.048 -0.044 0.000 1.350 319 H CB 0.144 29.892 29.762 -0.024 0.000 1.403 319 H HN 0.145 nan 8.280 nan 0.000 0.533 320 R N 0.634 121.126 120.500 -0.013 0.000 2.092 320 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 320 R C 2.410 178.587 176.300 -0.206 0.000 1.119 320 R CA 0.426 56.447 56.100 -0.132 0.000 0.970 320 R CB -0.841 29.329 30.300 -0.217 0.000 0.864 320 R HN 0.173 nan 8.270 nan 0.000 0.440 321 V N 0.692 120.447 119.914 -0.265 0.000 2.407 321 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 321 V C 2.507 178.521 176.094 -0.133 0.000 1.055 321 V CA 1.437 63.605 62.300 -0.220 0.000 1.049 321 V CB -0.410 31.318 31.823 -0.158 0.000 0.662 321 V HN 0.010 nan 8.190 nan 0.000 0.455 322 V N 0.024 119.868 119.914 -0.117 0.000 2.358 322 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 322 V C 2.278 178.324 176.094 -0.080 0.000 1.047 322 V CA 2.008 64.244 62.300 -0.107 0.000 1.035 322 V CB -0.700 31.035 31.823 -0.146 0.000 0.658 322 V HN 0.524 nan 8.190 nan 0.000 0.452 323 D N 0.140 120.501 120.400 -0.066 0.000 2.123 323 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 323 D C 1.972 178.251 176.300 -0.034 0.000 0.992 323 D CA 1.215 55.192 54.000 -0.038 0.000 0.833 323 D CB -0.308 40.469 40.800 -0.039 0.000 0.954 323 D HN 0.345 nan 8.370 nan 0.000 0.455 324 L N 0.838 122.013 121.223 -0.079 0.000 2.093 324 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 324 L C 2.095 178.929 176.870 -0.061 0.000 1.085 324 L CA 1.619 56.409 54.840 -0.083 0.000 0.755 324 L CB -0.783 41.193 42.059 -0.138 0.000 0.904 324 L HN -0.031 nan 8.230 nan 0.000 0.435 325 A N -0.473 122.302 122.820 -0.075 0.000 1.902 325 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 325 A C 2.441 179.992 177.584 -0.057 0.000 1.181 325 A CA 1.806 53.796 52.037 -0.077 0.000 0.623 325 A CB -1.123 17.826 19.000 -0.084 0.000 0.818 325 A HN 0.561 nan 8.150 nan 0.000 0.443 326 A N -1.709 121.091 122.820 -0.033 0.000 1.930 326 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 326 A C 2.133 179.720 177.584 0.006 0.000 1.175 326 A CA 1.561 53.587 52.037 -0.018 0.000 0.627 326 A CB -0.755 18.239 19.000 -0.010 0.000 0.815 326 A HN 0.706 nan 8.150 nan 0.000 0.443 327 Y N 0.677 120.921 120.300 -0.092 0.000 2.114 327 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 327 Y C 2.005 177.845 175.900 -0.101 0.000 1.143 327 Y CA 1.844 59.893 58.100 -0.085 0.000 1.135 327 Y CB -0.289 38.108 38.460 -0.105 0.000 0.980 327 Y HN 0.257 nan 8.280 nan 0.000 0.499 328 I N 0.242 120.735 120.570 -0.129 0.000 2.264 328 I HA -0.368 3.802 4.170 -0.000 0.000 0.248 328 I C 2.633 178.685 176.117 -0.107 0.000 1.111 328 I CA 1.309 62.450 61.300 -0.264 0.000 1.382 328 I CB -0.799 37.021 38.000 -0.300 0.000 1.060 328 I HN 0.366 nan 8.210 nan 0.000 0.418 329 A N 0.688 123.455 122.820 -0.089 0.000 1.933 329 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 329 A C 2.405 179.947 177.584 -0.071 0.000 1.175 329 A CA 1.934 53.937 52.037 -0.057 0.000 0.628 329 A CB -0.729 18.240 19.000 -0.051 0.000 0.814 329 A HN 0.530 nan 8.150 nan 0.000 0.444 330 S N -1.555 114.073 115.700 -0.120 0.000 2.603 330 S HA 0.034 4.504 4.470 -0.000 0.000 0.229 330 S C 1.318 175.830 174.600 -0.146 0.000 0.972 330 S CA 1.237 59.360 58.200 -0.127 0.000 0.935 330 S CB -0.047 63.067 63.200 -0.144 0.000 0.769 330 S HN 0.332 nan 8.310 nan 0.000 0.536 331 K N 1.161 121.478 120.400 -0.138 0.000 2.353 331 K HA 0.435 4.755 4.320 -0.000 0.000 0.195 331 K C 0.602 177.192 176.600 -0.018 0.000 1.031 331 K CA 0.480 56.718 56.287 -0.081 0.000 1.079 331 K CB 0.672 33.165 32.500 -0.011 0.000 0.857 331 K HN 0.530 nan 8.250 nan 0.000 0.535 332 G N 0.891 109.686 108.800 -0.008 0.000 3.225 332 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 332 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 332 G C -1.210 173.713 174.900 0.037 0.000 1.105 332 G CA -0.917 44.186 45.100 0.005 0.000 0.831 332 G HN -0.011 nan 8.290 nan 0.000 0.578 333 L N 0.000 121.240 121.223 0.029 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.867 54.840 0.044 0.000 0.813 333 L CB 0.000 42.075 42.059 0.026 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502