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 2b4t_1_O DATA FIRST_RESID 4 DATA SEQUENCE TKLGINGFGR IGRLVFRAAF GRKDIEVVAI NDPFMDLNHL CYLLKYDSVH DATA SEQUENCE GQFPCEVTHA DGFLLIGEKK VSVFAEKDPS QIPWGKCQVD VVCESTGVFL DATA SEQUENCE TKELASSHLK GGAKKVIMSA PPKDDTPIYV MGINHHQYDT KQLIVSNASC DATA SEQUENCE TTNCLAPLAK VINDRFGIVE GLMTTVHAST ANQLVVDGPS KGGKDWRAGR DATA SEQUENCE CALSNIIPAS TGAAKAVGKV LPELNGKLTG VAFRVPIGTV SVVDLVCRLQ DATA SEQUENCE KPAKYEEVAL EIKKAAEGPL KGILGYTEDE VVSQDFVHDN RSSIFDMKAG DATA SEQUENCE LALNDNFFKL VSWYDNEWGY SNRVLDLAVH ITT 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.688 174.700 -0.021 0.000 1.109 4 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 4 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 5 K N 2.838 123.232 120.400 -0.010 0.000 2.264 5 K HA 0.655 4.994 4.320 0.032 0.000 0.277 5 K C -0.621 175.977 176.600 -0.003 0.000 1.067 5 K CA -0.890 55.405 56.287 0.013 0.000 0.900 5 K CB 1.581 34.103 32.500 0.037 0.000 1.124 5 K HN 0.277 nan 8.250 nan 0.000 0.469 6 L N 1.811 123.039 121.223 0.007 0.000 2.322 6 L HA 0.570 4.929 4.340 0.032 0.000 0.279 6 L C -0.209 176.672 176.870 0.019 0.000 1.036 6 L CA 0.129 54.957 54.840 -0.020 0.000 0.807 6 L CB 1.749 43.802 42.059 -0.010 0.000 1.226 6 L HN 0.781 nan 8.230 nan 0.000 0.433 7 G N 4.912 113.645 108.800 -0.112 0.000 2.495 7 G HA2 0.656 4.635 3.960 0.032 0.000 0.318 7 G HA3 0.656 4.635 3.960 0.032 0.000 0.318 7 G C -1.323 173.490 174.900 -0.145 0.000 1.257 7 G CA -0.472 44.550 45.100 -0.131 0.000 0.962 7 G HN 0.569 nan 8.290 nan 0.000 0.483 8 I N 1.625 122.290 120.570 0.158 0.000 2.410 8 I HA 0.223 4.412 4.170 0.032 0.000 0.286 8 I C -0.721 175.615 176.117 0.364 0.000 1.009 8 I CA -0.846 60.589 61.300 0.224 0.000 1.111 8 I CB 2.125 40.345 38.000 0.366 0.000 1.262 8 I HN 0.331 nan 8.210 nan 0.000 0.443 9 N N 4.901 123.771 118.700 0.284 0.000 2.469 9 N HA 0.602 5.361 4.740 0.032 0.000 0.253 9 N C -0.231 175.495 175.510 0.360 0.000 0.970 9 N CA 0.103 53.397 53.050 0.406 0.000 0.940 9 N CB 1.325 40.080 38.487 0.445 0.000 1.128 9 N HN 0.832 nan 8.380 nan 0.000 0.503 10 G N 3.076 112.098 108.800 0.370 0.000 2.897 10 G HA2 -0.198 3.781 3.960 0.032 0.000 0.436 10 G HA3 -0.198 3.781 3.960 0.032 0.000 0.436 10 G C -0.810 174.298 174.900 0.347 0.000 1.079 10 G CA -0.755 44.543 45.100 0.331 0.000 1.090 10 G HN 0.502 nan 8.290 nan 0.000 0.480 11 F N 3.686 123.721 119.950 0.142 0.000 2.660 11 F HA 0.551 5.097 4.527 0.032 0.000 0.342 11 F C 1.085 176.934 175.800 0.081 0.000 1.195 11 F CA -0.097 57.962 58.000 0.098 0.000 1.300 11 F CB -0.052 38.977 39.000 0.049 0.000 1.616 11 F HN 0.579 nan 8.300 nan 0.000 0.592 12 G N 1.694 110.518 108.800 0.040 0.000 2.849 12 G HA2 0.170 4.149 3.960 0.032 0.000 0.174 12 G HA3 0.170 4.149 3.960 0.032 0.000 0.174 12 G C 1.002 175.872 174.900 -0.050 0.000 1.370 12 G CA -0.388 44.711 45.100 -0.002 0.000 1.040 12 G HN 0.141 nan 8.290 nan 0.000 0.582 13 R N -0.617 119.893 120.500 0.015 0.000 2.083 13 R HA -0.032 4.327 4.340 0.032 0.000 0.237 13 R C 2.386 178.729 176.300 0.072 0.000 1.137 13 R CA 0.853 56.984 56.100 0.053 0.000 0.951 13 R CB -0.867 29.486 30.300 0.088 0.000 0.851 13 R HN 0.405 nan 8.270 nan 0.000 0.434 14 I N -0.390 120.230 120.570 0.083 0.000 2.277 14 I HA -0.053 4.136 4.170 0.032 0.000 0.243 14 I C 2.398 178.577 176.117 0.103 0.000 1.094 14 I CA 1.350 62.721 61.300 0.119 0.000 1.393 14 I CB -1.811 36.278 38.000 0.148 0.000 1.078 14 I HN 0.177 nan 8.210 nan 0.000 0.417 15 G N 1.316 110.168 108.800 0.088 0.000 2.491 15 G HA2 -0.254 3.725 3.960 0.032 0.000 0.218 15 G HA3 -0.254 3.725 3.960 0.032 0.000 0.218 15 G C 1.876 176.776 174.900 -0.000 0.000 1.180 15 G CA 0.475 45.653 45.100 0.130 0.000 0.774 15 G HN 0.315 nan 8.290 nan 0.000 0.562 16 R N -0.282 120.000 120.500 -0.363 0.000 2.092 16 R HA 0.127 4.486 4.340 0.032 0.000 0.231 16 R C 2.603 178.948 176.300 0.074 0.000 1.119 16 R CA 0.711 56.518 56.100 -0.488 0.000 0.970 16 R CB -0.368 29.559 30.300 -0.621 0.000 0.864 16 R HN 0.354 nan 8.270 nan 0.000 0.440 17 L N 0.039 121.333 121.223 0.118 0.000 2.240 17 L HA -0.060 4.299 4.340 0.032 0.000 0.211 17 L C 2.302 179.268 176.870 0.161 0.000 1.106 17 L CA 0.373 55.359 54.840 0.243 0.000 0.793 17 L CB -0.203 41.995 42.059 0.231 0.000 0.927 17 L HN -0.034 nan 8.230 nan 0.000 0.446 18 V N -0.174 119.813 119.914 0.122 0.000 2.343 18 V HA -0.320 3.819 4.120 0.032 0.000 0.247 18 V C 2.261 178.464 176.094 0.182 0.000 1.051 18 V CA 1.985 64.333 62.300 0.080 0.000 1.036 18 V CB -0.503 31.381 31.823 0.101 0.000 0.654 18 V HN 0.358 nan 8.190 nan 0.000 0.451 19 F N 0.858 120.924 119.950 0.193 0.000 2.171 19 F HA -0.187 4.359 4.527 0.031 0.000 0.300 19 F C 2.563 178.582 175.800 0.366 0.000 1.090 19 F CA 2.116 60.297 58.000 0.302 0.000 1.293 19 F CB -0.141 39.117 39.000 0.430 0.000 1.013 19 F HN -0.050 nan 8.300 nan 0.000 0.486 20 R N 0.103 120.925 120.500 0.536 0.000 2.057 20 R HA -0.065 4.294 4.340 0.032 0.000 0.229 20 R C 2.462 178.962 176.300 0.334 0.000 1.136 20 R CA 1.252 57.645 56.100 0.488 0.000 0.952 20 R CB -0.674 29.938 30.300 0.520 0.000 0.848 20 R HN 0.310 nan 8.270 nan 0.000 0.430 21 A N 0.756 123.671 122.820 0.159 0.000 1.908 21 A HA -0.150 4.189 4.320 0.032 0.000 0.218 21 A C 2.326 179.899 177.584 -0.019 0.000 1.181 21 A CA 1.855 53.850 52.037 -0.070 0.000 0.627 21 A CB -0.914 17.798 19.000 -0.479 0.000 0.818 21 A HN 0.537 nan 8.150 nan 0.000 0.445 22 A N -1.726 121.080 122.820 -0.023 0.000 2.067 22 A HA 0.002 4.341 4.320 0.032 0.000 0.219 22 A C 1.923 179.493 177.584 -0.024 0.000 1.158 22 A CA 1.410 53.416 52.037 -0.052 0.000 0.661 22 A CB -0.663 18.292 19.000 -0.075 0.000 0.801 22 A HN 0.680 nan 8.150 nan 0.000 0.452 23 F N 0.963 120.841 119.950 -0.120 0.000 2.234 23 F HA 0.069 4.615 4.527 0.031 0.000 0.299 23 F C 1.918 177.700 175.800 -0.030 0.000 1.087 23 F CA 1.202 59.158 58.000 -0.074 0.000 1.340 23 F CB -0.304 38.710 39.000 0.023 0.000 1.031 23 F HN 0.176 nan 8.300 nan 0.000 0.500 24 G N 1.197 109.951 108.800 -0.076 0.000 3.314 24 G HA2 0.156 4.135 3.960 0.032 0.000 0.238 24 G HA3 0.156 4.135 3.960 0.032 0.000 0.238 24 G C 0.204 175.035 174.900 -0.115 0.000 1.184 24 G CA -0.406 44.614 45.100 -0.133 0.000 0.806 24 G HN 0.038 nan 8.290 nan 0.000 0.536 25 R N 0.174 120.599 120.500 -0.126 0.000 2.621 25 R HA 0.367 4.726 4.340 0.032 0.000 0.292 25 R C -0.008 176.226 176.300 -0.110 0.000 0.969 25 R CA -0.818 55.221 56.100 -0.102 0.000 0.887 25 R CB 1.716 31.964 30.300 -0.088 0.000 1.180 25 R HN -0.076 nan 8.270 nan 0.000 0.450 26 K N 0.994 121.339 120.400 -0.091 0.000 2.262 26 K HA -0.046 4.293 4.320 0.032 0.000 0.200 26 K C 0.864 177.428 176.600 -0.060 0.000 1.049 26 K CA 0.947 57.187 56.287 -0.078 0.000 0.979 26 K CB 0.267 32.728 32.500 -0.065 0.000 0.773 26 K HN 0.589 nan 8.250 nan 0.000 0.474 27 D N 0.352 120.718 120.400 -0.058 0.000 2.349 27 D HA 0.006 4.665 4.640 0.032 0.000 0.224 27 D C 0.649 176.919 176.300 -0.051 0.000 1.029 27 D CA 0.027 53.998 54.000 -0.049 0.000 0.879 27 D CB 0.111 40.882 40.800 -0.048 0.000 0.906 27 D HN 0.155 nan 8.370 nan 0.000 0.528 28 I N -0.013 120.524 120.570 -0.056 0.000 2.775 28 I HA 0.265 4.454 4.170 0.032 0.000 0.295 28 I C -1.926 174.162 176.117 -0.049 0.000 1.287 28 I CA -0.677 60.592 61.300 -0.053 0.000 1.029 28 I CB 2.125 40.086 38.000 -0.066 0.000 1.282 28 I HN -0.008 nan 8.210 nan 0.000 0.426 29 E N 6.279 126.460 120.200 -0.030 0.000 2.356 29 E HA 0.528 4.897 4.350 0.032 0.000 0.275 29 E C -1.797 174.808 176.600 0.008 0.000 0.904 29 E CA -0.930 55.458 56.400 -0.021 0.000 0.757 29 E CB 2.357 32.058 29.700 0.002 0.000 1.232 29 E HN 0.287 nan 8.360 nan 0.000 0.442 30 V N 2.873 122.789 119.914 0.003 0.000 2.488 30 V HA 0.077 4.216 4.120 0.032 0.000 0.277 30 V C 1.077 177.278 176.094 0.177 0.000 1.046 30 V CA -0.013 62.356 62.300 0.115 0.000 0.986 30 V CB 0.950 32.906 31.823 0.220 0.000 0.989 30 V HN 0.740 nan 8.190 nan 0.000 0.475 31 V N 1.690 121.722 119.914 0.197 0.000 3.379 31 V HA 0.710 4.849 4.120 0.032 0.000 0.249 31 V C 0.645 176.901 176.094 0.270 0.000 1.184 31 V CA 0.686 63.115 62.300 0.215 0.000 1.106 31 V CB 0.235 32.167 31.823 0.183 0.000 0.826 31 V HN 0.874 nan 8.190 nan 0.000 0.465 32 A N 0.191 123.210 122.820 0.331 0.000 2.486 32 A HA 0.876 5.214 4.320 0.032 0.000 0.300 32 A C -1.192 176.651 177.584 0.433 0.000 1.048 32 A CA -0.524 51.755 52.037 0.404 0.000 0.696 32 A CB 1.734 21.116 19.000 0.638 0.000 1.278 32 A HN 0.323 nan 8.150 nan 0.000 0.405 33 I N 1.437 122.149 120.570 0.238 0.000 2.582 33 I HA 0.413 4.602 4.170 0.032 0.000 0.292 33 I C -0.602 175.594 176.117 0.132 0.000 1.066 33 I CA -0.629 60.743 61.300 0.120 0.000 1.053 33 I CB 2.589 40.389 38.000 -0.333 0.000 1.241 33 I HN 0.712 nan 8.210 nan 0.000 0.421 34 N N 3.759 122.601 118.700 0.237 0.000 2.346 34 N HA 0.440 5.199 4.740 0.032 0.000 0.289 34 N C -1.883 173.739 175.510 0.187 0.000 1.027 34 N CA -0.371 52.789 53.050 0.183 0.000 0.864 34 N CB 1.684 40.280 38.487 0.181 0.000 1.370 34 N HN 0.517 nan 8.380 nan 0.000 0.481 35 D N 3.596 124.066 120.400 0.116 0.000 2.452 35 D HA 0.213 4.872 4.640 0.032 0.000 0.226 35 D C -2.348 173.995 176.300 0.070 0.000 1.366 35 D CA -1.163 52.935 54.000 0.164 0.000 0.986 35 D CB 2.324 43.250 40.800 0.210 0.000 1.420 35 D HN 0.367 nan 8.370 nan 0.000 0.583 36 P HA 0.105 nan 4.420 nan 0.000 0.241 36 P C 0.639 177.723 177.300 -0.360 0.000 1.191 36 P CA 0.099 63.064 63.100 -0.225 0.000 0.771 36 P CB -0.050 31.430 31.700 -0.366 0.000 0.929 37 F N -0.068 119.913 119.950 0.052 0.000 2.819 37 F HA 0.452 4.999 4.527 0.033 0.000 0.294 37 F C 0.968 176.783 175.800 0.025 0.000 1.166 37 F CA -0.043 57.983 58.000 0.044 0.000 1.374 37 F CB 0.160 39.187 39.000 0.045 0.000 0.956 37 F HN -0.157 nan 8.300 nan 0.000 0.509 38 M N 0.616 120.283 119.600 0.112 0.000 2.310 38 M HA 0.219 4.718 4.480 0.032 0.000 0.242 38 M C -1.772 174.552 176.300 0.040 0.000 1.000 38 M CA -0.407 54.928 55.300 0.058 0.000 0.970 38 M CB 1.106 33.724 32.600 0.031 0.000 2.191 38 M HN -0.060 nan 8.290 nan 0.000 0.470 39 D N 2.053 122.505 120.400 0.086 0.000 2.383 39 D HA 0.209 4.868 4.640 0.032 0.000 0.248 39 D C 0.925 177.206 176.300 -0.032 0.000 1.170 39 D CA -0.534 53.473 54.000 0.012 0.000 0.977 39 D CB 1.139 41.950 40.800 0.020 0.000 1.120 39 D HN 0.518 nan 8.370 nan 0.000 0.481 40 L N 1.417 122.553 121.223 -0.145 0.000 2.046 40 L HA -0.123 4.236 4.340 0.032 0.000 0.208 40 L C 1.377 178.066 176.870 -0.301 0.000 1.077 40 L CA 1.905 56.574 54.840 -0.284 0.000 0.747 40 L CB -0.819 40.974 42.059 -0.444 0.000 0.896 40 L HN 0.342 nan 8.230 nan 0.000 0.432 41 N N -1.260 117.301 118.700 -0.231 0.000 2.104 41 N HA -0.242 4.517 4.740 0.032 0.000 0.190 41 N C 1.916 177.506 175.510 0.133 0.000 1.024 41 N CA 1.674 54.711 53.050 -0.023 0.000 0.853 41 N CB -0.308 38.210 38.487 0.052 0.000 1.008 41 N HN 0.592 nan 8.380 nan 0.000 0.424 42 H N -0.344 118.742 119.070 0.026 0.000 2.357 42 H HA -0.023 4.552 4.556 0.032 0.000 0.301 42 H C 2.217 177.648 175.328 0.171 0.000 1.082 42 H CA 0.898 57.011 56.048 0.109 0.000 1.342 42 H CB -0.026 29.782 29.762 0.078 0.000 1.389 42 H HN 0.137 nan 8.280 nan 0.000 0.511 43 L N 0.024 121.356 121.223 0.182 0.000 1.989 43 L HA -0.273 4.086 4.340 0.032 0.000 0.211 43 L C 2.522 179.473 176.870 0.135 0.000 1.071 43 L CA 1.722 56.630 54.840 0.114 0.000 0.749 43 L CB -0.470 41.556 42.059 -0.054 0.000 0.890 43 L HN 0.466 nan 8.230 nan 0.000 0.431 44 C N -1.101 118.248 119.300 0.081 0.000 2.413 44 C HA -0.243 4.236 4.460 0.032 0.000 0.276 44 C C 2.602 177.672 174.990 0.133 0.000 1.236 44 C CA 1.055 60.116 59.018 0.072 0.000 1.735 44 C CB -1.192 26.628 27.740 0.134 0.000 2.031 44 C HN 0.730 nan 8.230 nan 0.000 0.474 45 Y N 1.387 121.770 120.300 0.139 0.000 2.128 45 Y HA -0.181 4.388 4.550 0.031 0.000 0.284 45 Y C 2.172 178.211 175.900 0.231 0.000 1.154 45 Y CA 1.640 59.869 58.100 0.215 0.000 1.149 45 Y CB -0.588 38.014 38.460 0.237 0.000 0.976 45 Y HN 0.241 nan 8.280 nan 0.000 0.505 46 L N -0.571 120.726 121.223 0.123 0.000 2.141 46 L HA -0.173 4.186 4.340 0.032 0.000 0.209 46 L C 2.339 179.174 176.870 -0.059 0.000 1.094 46 L CA 0.881 55.711 54.840 -0.017 0.000 0.763 46 L CB -0.508 41.610 42.059 0.098 0.000 0.908 46 L HN 0.351 nan 8.230 nan 0.000 0.437 47 L N -0.023 121.182 121.223 -0.030 0.000 2.072 47 L HA -0.159 4.200 4.340 0.032 0.000 0.205 47 L C 2.484 179.290 176.870 -0.107 0.000 1.079 47 L CA 1.697 56.482 54.840 -0.092 0.000 0.752 47 L CB -0.456 41.505 42.059 -0.162 0.000 0.906 47 L HN 0.062 nan 8.230 nan 0.000 0.436 48 K N -1.537 118.755 120.400 -0.179 0.000 2.032 48 K HA -0.164 4.175 4.320 0.032 0.000 0.209 48 K C -0.283 176.087 176.600 -0.383 0.000 1.048 48 K CA 1.323 57.423 56.287 -0.311 0.000 0.927 48 K CB -0.109 32.127 32.500 -0.441 0.000 0.712 48 K HN 0.225 nan 8.250 nan 0.000 0.441 49 Y N -0.092 120.129 120.300 -0.133 0.000 2.446 49 Y HA 0.356 4.924 4.550 0.031 0.000 0.338 49 Y C -0.536 175.302 175.900 -0.102 0.000 1.055 49 Y CA -1.208 56.813 58.100 -0.132 0.000 1.101 49 Y CB 1.737 40.046 38.460 -0.252 0.000 1.221 49 Y HN -0.030 nan 8.280 nan 0.000 0.460 50 D N 0.053 120.524 120.400 0.118 0.000 2.966 50 D HA 0.170 4.829 4.640 0.032 0.000 0.222 50 D C -0.292 176.038 176.300 0.051 0.000 1.292 50 D CA -0.137 53.912 54.000 0.083 0.000 0.907 50 D CB 2.170 43.046 40.800 0.126 0.000 1.621 50 D HN 0.539 nan 8.370 nan 0.000 0.557 51 S N 1.454 117.171 115.700 0.027 0.000 2.423 51 S HA -0.055 4.434 4.470 0.032 0.000 0.231 51 S C 1.745 176.309 174.600 -0.061 0.000 1.014 51 S CA 0.630 58.826 58.200 -0.008 0.000 0.965 51 S CB 0.444 63.643 63.200 -0.002 0.000 0.785 51 S HN 0.454 nan 8.310 nan 0.000 0.495 52 V N 0.217 120.066 119.914 -0.109 0.000 2.690 52 V HA 0.072 4.211 4.120 0.032 0.000 0.240 52 V C 1.317 177.162 176.094 -0.416 0.000 1.078 52 V CA 0.758 62.878 62.300 -0.300 0.000 1.102 52 V CB -0.341 31.205 31.823 -0.461 0.000 0.800 52 V HN 0.496 nan 8.190 nan 0.000 0.479 53 H N 0.293 119.321 119.070 -0.070 0.000 2.549 53 H HA 0.465 5.040 4.556 0.031 0.000 0.279 53 H C 1.189 176.380 175.328 -0.229 0.000 1.018 53 H CA 0.863 56.797 56.048 -0.191 0.000 1.175 53 H CB 0.438 30.116 29.762 -0.140 0.000 1.485 53 H HN 0.484 nan 8.280 nan 0.000 0.543 54 G N 1.436 110.203 108.800 -0.054 0.000 2.760 54 G HA2 -0.239 3.740 3.960 0.032 0.000 0.246 54 G HA3 -0.239 3.740 3.960 0.032 0.000 0.246 54 G C -0.511 174.388 174.900 -0.002 0.000 1.359 54 G CA -0.822 44.249 45.100 -0.049 0.000 0.861 54 G HN 0.356 nan 8.290 nan 0.000 0.541 55 Q N -1.009 118.792 119.800 0.001 0.000 2.392 55 Q HA 0.434 4.793 4.340 0.032 0.000 0.262 55 Q C 0.435 176.437 176.000 0.003 0.000 1.003 55 Q CA -0.317 55.483 55.803 -0.005 0.000 0.888 55 Q CB 0.797 29.514 28.738 -0.034 0.000 1.260 55 Q HN 0.528 nan 8.270 nan 0.000 0.435 56 F N 4.799 124.679 119.950 -0.117 0.000 2.608 56 F HA 0.039 4.585 4.527 0.031 0.000 0.380 56 F C -1.543 174.211 175.800 -0.077 0.000 1.083 56 F CA -1.547 56.404 58.000 -0.082 0.000 1.266 56 F CB 0.712 39.651 39.000 -0.102 0.000 1.076 56 F HN 0.384 nan 8.300 nan 0.000 0.574 57 P HA 0.175 nan 4.420 nan 0.000 0.226 57 P C -0.886 176.434 177.300 0.032 0.000 1.783 57 P CA 0.118 63.151 63.100 -0.111 0.000 0.980 57 P CB -0.065 31.563 31.700 -0.121 0.000 1.967 58 C N 0.500 119.882 119.300 0.137 0.000 3.099 58 C HA 0.159 4.638 4.460 0.032 0.000 0.357 58 C C -0.900 174.171 174.990 0.134 0.000 1.171 58 C CA -0.665 58.465 59.018 0.186 0.000 1.129 58 C CB 1.290 29.165 27.740 0.225 0.000 1.420 58 C HN 0.426 nan 8.230 nan 0.000 0.510 59 E N 1.508 121.760 120.200 0.087 0.000 2.324 59 E HA 0.535 4.904 4.350 0.032 0.000 0.271 59 E C -0.953 175.648 176.600 0.002 0.000 1.028 59 E CA 0.150 56.573 56.400 0.038 0.000 0.890 59 E CB 0.691 30.416 29.700 0.042 0.000 1.004 59 E HN 0.445 nan 8.360 nan 0.000 0.431 60 V N 5.758 125.645 119.914 -0.045 0.000 2.407 60 V HA 0.528 4.667 4.120 0.032 0.000 0.291 60 V C 0.060 176.130 176.094 -0.041 0.000 1.018 60 V CA -0.069 62.173 62.300 -0.098 0.000 0.842 60 V CB 1.245 32.942 31.823 -0.209 0.000 0.996 60 V HN 0.958 nan 8.190 nan 0.000 0.426 61 T N 1.348 115.894 114.554 -0.013 0.000 2.696 61 T HA 0.849 5.218 4.350 0.032 0.000 0.291 61 T C -0.916 173.827 174.700 0.072 0.000 1.095 61 T CA -0.776 61.325 62.100 0.001 0.000 1.026 61 T CB 2.329 71.173 68.868 -0.041 0.000 1.390 61 T HN 0.980 nan 8.240 nan 0.000 0.513 62 H N -1.384 117.688 119.070 0.003 0.000 3.012 62 H HA 0.854 5.429 4.556 0.032 0.000 0.367 62 H C -1.241 174.104 175.328 0.028 0.000 1.211 62 H CA -0.956 55.100 56.048 0.013 0.000 1.139 62 H CB 1.432 31.188 29.762 -0.010 0.000 1.838 62 H HN 1.090 nan 8.280 nan 0.000 0.550 63 A N 1.653 124.567 122.820 0.157 0.000 2.566 63 A HA 0.529 4.868 4.320 0.032 0.000 0.297 63 A C -0.985 176.710 177.584 0.186 0.000 1.059 63 A CA -0.339 51.764 52.037 0.110 0.000 0.691 63 A CB 0.751 19.774 19.000 0.039 0.000 1.282 63 A HN 0.890 nan 8.150 nan 0.000 0.401 64 D N 0.751 121.240 120.400 0.147 0.000 2.911 64 D HA -0.159 4.500 4.640 0.032 0.000 0.227 64 D C 1.197 177.561 176.300 0.105 0.000 1.164 64 D CA 3.187 57.278 54.000 0.152 0.000 0.782 64 D CB -1.187 39.861 40.800 0.413 0.000 1.094 64 D HN 2.287 nan 8.370 nan 0.000 0.425 65 G N -1.673 107.145 108.800 0.029 0.000 2.162 65 G HA2 -0.334 3.645 3.960 0.032 0.000 0.260 65 G HA3 -0.334 3.645 3.960 0.032 0.000 0.260 65 G C 0.184 174.872 174.900 -0.352 0.000 0.976 65 G CA 0.272 45.262 45.100 -0.183 0.000 0.655 65 G HN 0.415 nan 8.290 nan 0.000 0.533 66 F N -0.491 119.431 119.950 -0.047 0.000 2.422 66 F HA 0.701 5.247 4.527 0.032 0.000 0.333 66 F C 0.499 176.284 175.800 -0.025 0.000 1.095 66 F CA -1.235 56.727 58.000 -0.063 0.000 1.038 66 F CB 1.563 40.543 39.000 -0.033 0.000 1.156 66 F HN 0.080 nan 8.300 nan 0.000 0.483 67 L N 4.340 125.636 121.223 0.121 0.000 2.331 67 L HA 0.422 4.781 4.340 0.032 0.000 0.278 67 L C -1.097 175.846 176.870 0.120 0.000 1.106 67 L CA 0.061 54.940 54.840 0.065 0.000 0.824 67 L CB 0.294 42.309 42.059 -0.074 0.000 1.142 67 L HN 0.458 nan 8.230 nan 0.000 0.443 68 L N 6.875 128.152 121.223 0.090 0.000 2.318 68 L HA 0.429 4.788 4.340 0.032 0.000 0.277 68 L C -0.796 176.108 176.870 0.058 0.000 1.008 68 L CA -0.394 54.494 54.840 0.079 0.000 0.846 68 L CB 1.291 43.386 42.059 0.060 0.000 1.220 68 L HN 0.472 nan 8.230 nan 0.000 0.423 69 I N 3.618 124.250 120.570 0.102 0.000 2.347 69 I HA 0.410 4.599 4.170 0.032 0.000 0.283 69 I C 1.073 177.290 176.117 0.167 0.000 1.058 69 I CA 0.089 61.451 61.300 0.104 0.000 1.202 69 I CB 0.138 38.233 38.000 0.157 0.000 1.386 69 I HN 0.842 nan 8.210 nan 0.000 0.475 70 G N 6.993 115.872 108.800 0.132 0.000 2.583 70 G HA2 -0.254 3.725 3.960 0.032 0.000 0.292 70 G HA3 -0.254 3.725 3.960 0.032 0.000 0.292 70 G C 0.408 175.369 174.900 0.102 0.000 1.203 70 G CA -0.206 44.978 45.100 0.139 0.000 0.987 70 G HN 0.510 nan 8.290 nan 0.000 0.554 71 E N 1.527 121.786 120.200 0.098 0.000 2.354 71 E HA 0.426 4.795 4.350 0.032 0.000 0.260 71 E C 0.383 177.018 176.600 0.059 0.000 1.405 71 E CA 0.258 56.695 56.400 0.061 0.000 1.728 71 E CB 0.482 30.218 29.700 0.060 0.000 1.471 71 E HN 0.441 nan 8.360 nan 0.000 0.441 72 K N 0.481 120.927 120.400 0.077 0.000 2.535 72 K HA 0.279 4.618 4.320 0.032 0.000 0.251 72 K C -1.100 175.546 176.600 0.076 0.000 0.942 72 K CA -0.444 55.890 56.287 0.079 0.000 0.798 72 K CB 1.267 33.845 32.500 0.130 0.000 1.267 72 K HN -0.204 nan 8.250 nan 0.000 0.434 73 K N 2.468 122.884 120.400 0.027 0.000 2.185 73 K HA 0.537 4.876 4.320 0.032 0.000 0.269 73 K C -1.002 175.684 176.600 0.144 0.000 0.987 73 K CA -0.963 55.335 56.287 0.018 0.000 0.865 73 K CB 1.824 34.160 32.500 -0.273 0.000 1.090 73 K HN 0.266 nan 8.250 nan 0.000 0.450 74 V N 1.761 121.827 119.914 0.252 0.000 2.495 74 V HA 0.198 4.337 4.120 0.032 0.000 0.298 74 V C -0.092 176.143 176.094 0.234 0.000 1.031 74 V CA -0.785 61.666 62.300 0.252 0.000 0.871 74 V CB 1.790 33.758 31.823 0.242 0.000 0.988 74 V HN 0.762 nan 8.190 nan 0.000 0.432 75 S N 3.585 119.371 115.700 0.144 0.000 2.523 75 S HA 0.576 5.065 4.470 0.032 0.000 0.275 75 S C -0.566 173.735 174.600 -0.498 0.000 1.281 75 S CA -0.355 57.729 58.200 -0.194 0.000 1.050 75 S CB 0.737 63.923 63.200 -0.022 0.000 0.937 75 S HN 0.509 nan 8.310 nan 0.000 0.492 76 V N 6.259 125.649 119.914 -0.873 0.000 2.540 76 V HA 0.650 4.789 4.120 0.032 0.000 0.302 76 V C -0.937 174.558 176.094 -0.999 0.000 1.035 76 V CA -0.574 61.292 62.300 -0.724 0.000 0.873 76 V CB 1.151 32.676 31.823 -0.497 0.000 0.992 76 V HN 0.841 nan 8.190 nan 0.000 0.428 77 F N 1.583 121.400 119.950 -0.222 0.000 2.640 77 F HA 0.852 5.398 4.527 0.031 0.000 0.324 77 F C 0.325 176.022 175.800 -0.172 0.000 1.077 77 F CA -0.892 56.975 58.000 -0.220 0.000 0.965 77 F CB 2.233 41.060 39.000 -0.288 0.000 1.351 77 F HN 0.455 nan 8.300 nan 0.000 0.487 78 A N 1.264 124.120 122.820 0.061 0.000 3.448 78 A HA 0.583 4.922 4.320 0.032 0.000 0.232 78 A C -1.057 176.496 177.584 -0.051 0.000 1.018 78 A CA -0.345 51.679 52.037 -0.022 0.000 0.996 78 A CB -0.267 18.697 19.000 -0.060 0.000 1.283 78 A HN 0.567 nan 8.150 nan 0.000 0.586 79 E N 0.234 120.405 120.200 -0.048 0.000 2.191 79 E HA 0.487 4.856 4.350 0.032 0.000 0.278 79 E C 0.849 177.426 176.600 -0.038 0.000 0.972 79 E CA -0.431 55.925 56.400 -0.074 0.000 0.804 79 E CB 1.726 31.352 29.700 -0.123 0.000 1.110 79 E HN 0.208 nan 8.360 nan 0.000 0.394 80 K N 1.346 121.721 120.400 -0.043 0.000 2.137 80 K HA -0.007 4.332 4.320 0.032 0.000 0.202 80 K C -0.182 176.491 176.600 0.122 0.000 1.052 80 K CA 0.620 56.925 56.287 0.030 0.000 0.961 80 K CB 0.115 32.603 32.500 -0.019 0.000 0.741 80 K HN 0.453 nan 8.250 nan 0.000 0.452 81 D N 0.241 120.658 120.400 0.029 0.000 2.316 81 D HA 0.114 4.773 4.640 0.032 0.000 0.245 81 D C -1.972 174.254 176.300 -0.124 0.000 1.171 81 D CA -2.350 51.639 54.000 -0.017 0.000 0.856 81 D CB 1.469 42.249 40.800 -0.034 0.000 1.090 81 D HN -0.065 nan 8.370 nan 0.000 0.476 82 P HA -0.113 nan 4.420 nan 0.000 0.220 82 P C 1.362 178.522 177.300 -0.234 0.000 1.148 82 P CA 0.586 63.487 63.100 -0.331 0.000 0.803 82 P CB 0.208 31.369 31.700 -0.898 0.000 0.782 83 S N -0.684 114.881 115.700 -0.225 0.000 2.419 83 S HA -0.188 4.301 4.470 0.032 0.000 0.235 83 S C 1.713 176.224 174.600 -0.148 0.000 1.019 83 S CA 1.177 59.289 58.200 -0.147 0.000 0.982 83 S CB -0.709 62.422 63.200 -0.116 0.000 0.789 83 S HN 0.137 nan 8.310 nan 0.000 0.490 84 Q N 0.083 119.774 119.800 -0.181 0.000 2.360 84 Q HA 0.268 4.627 4.340 0.032 0.000 0.202 84 Q C -0.030 175.763 176.000 -0.346 0.000 0.915 84 Q CA 0.116 55.795 55.803 -0.206 0.000 0.943 84 Q CB 0.171 28.813 28.738 -0.160 0.000 1.064 84 Q HN 0.589 nan 8.270 nan 0.000 0.511 85 I N 4.065 124.351 120.570 -0.474 0.000 2.396 85 I HA 0.074 4.263 4.170 0.032 0.000 0.289 85 I C -1.810 173.747 176.117 -0.932 0.000 1.056 85 I CA -1.788 58.966 61.300 -0.910 0.000 1.365 85 I CB 1.021 38.277 38.000 -1.239 0.000 1.407 85 I HN -0.193 nan 8.210 nan 0.000 0.509 86 P HA 0.006 nan 4.420 nan 0.000 0.226 86 P C 0.406 177.492 177.300 -0.357 0.000 1.783 86 P CA -0.040 62.739 63.100 -0.534 0.000 0.980 86 P CB -0.294 31.150 31.700 -0.427 0.000 1.967 87 W N 1.528 122.735 121.300 -0.155 0.000 2.338 87 W HA -0.130 4.549 4.660 0.031 0.000 0.304 87 W C 2.545 179.060 176.519 -0.006 0.000 1.212 87 W CA 0.984 58.301 57.345 -0.046 0.000 1.264 87 W CB -1.269 28.180 29.460 -0.017 0.000 1.142 87 W HN 0.198 nan 8.180 nan 0.000 0.512 88 G N 0.786 109.707 108.800 0.202 0.000 2.469 88 G HA2 -0.297 3.682 3.960 0.032 0.000 0.219 88 G HA3 -0.297 3.682 3.960 0.032 0.000 0.219 88 G C 1.395 176.357 174.900 0.105 0.000 1.150 88 G CA 1.258 46.434 45.100 0.127 0.000 0.763 88 G HN 0.237 nan 8.290 nan 0.000 0.561 89 K N -0.631 119.819 120.400 0.083 0.000 2.211 89 K HA -0.015 4.324 4.320 0.032 0.000 0.203 89 K C 2.245 178.925 176.600 0.134 0.000 1.050 89 K CA 0.902 57.243 56.287 0.089 0.000 0.945 89 K CB -0.170 32.372 32.500 0.070 0.000 0.732 89 K HN 0.335 nan 8.250 nan 0.000 0.451 90 C N 0.773 120.183 119.300 0.182 0.000 2.576 90 C HA 0.080 4.559 4.460 0.032 0.000 0.267 90 C C 0.131 175.227 174.990 0.175 0.000 1.364 90 C CA -0.275 58.873 59.018 0.217 0.000 1.723 90 C CB -1.045 26.885 27.740 0.318 0.000 1.778 90 C HN 0.532 nan 8.230 nan 0.000 0.572 91 Q N -0.314 119.575 119.800 0.147 0.000 2.459 91 Q HA -0.153 4.206 4.340 0.032 0.000 0.322 91 Q C -0.497 175.562 176.000 0.098 0.000 1.427 91 Q CA -0.047 55.820 55.803 0.106 0.000 0.861 91 Q CB -1.378 27.408 28.738 0.079 0.000 1.137 91 Q HN 0.522 nan 8.270 nan 0.000 0.394 92 V N 1.046 121.032 119.914 0.120 0.000 2.488 92 V HA 0.029 4.168 4.120 0.032 0.000 0.277 92 V C 1.190 177.278 176.094 -0.010 0.000 1.046 92 V CA 0.116 62.452 62.300 0.059 0.000 0.986 92 V CB 1.419 33.275 31.823 0.055 0.000 0.989 92 V HN 0.371 nan 8.190 nan 0.000 0.475 93 D N 2.929 123.308 120.400 -0.034 0.000 2.162 93 D HA 0.052 4.711 4.640 0.032 0.000 0.205 93 D C 0.309 176.553 176.300 -0.094 0.000 0.964 93 D CA 1.160 55.131 54.000 -0.049 0.000 0.847 93 D CB 0.580 41.355 40.800 -0.041 0.000 0.988 93 D HN 0.380 nan 8.370 nan 0.000 0.480 94 V N 1.186 121.019 119.914 -0.135 0.000 2.709 94 V HA 0.320 4.459 4.120 0.032 0.000 0.308 94 V C -0.190 175.725 176.094 -0.298 0.000 1.062 94 V CA -0.901 61.289 62.300 -0.185 0.000 0.901 94 V CB 2.922 34.656 31.823 -0.148 0.000 1.003 94 V HN -0.257 nan 8.190 nan 0.000 0.425 95 V N 2.800 122.469 119.914 -0.408 0.000 2.398 95 V HA 0.254 4.393 4.120 0.032 0.000 0.286 95 V C 0.220 176.088 176.094 -0.378 0.000 1.026 95 V CA -0.481 61.449 62.300 -0.617 0.000 0.868 95 V CB 1.575 32.756 31.823 -1.069 0.000 0.982 95 V HN 1.082 nan 8.190 nan 0.000 0.443 96 C N 5.714 124.857 119.300 -0.262 0.000 2.218 96 C HA 0.366 4.845 4.460 0.032 0.000 0.353 96 C C 0.661 175.623 174.990 -0.047 0.000 1.070 96 C CA -0.718 58.242 59.018 -0.097 0.000 1.497 96 C CB -1.045 26.691 27.740 -0.006 0.000 1.951 96 C HN 0.913 nan 8.230 nan 0.000 0.493 97 E N 3.433 123.614 120.200 -0.031 0.000 1.858 97 E HA 0.156 4.525 4.350 0.032 0.000 0.267 97 E C 0.611 177.320 176.600 0.182 0.000 1.215 97 E CA 0.129 56.592 56.400 0.104 0.000 0.952 97 E CB 0.062 29.868 29.700 0.178 0.000 1.058 97 E HN 0.766 nan 8.360 nan 0.000 0.407 98 S N 1.376 117.200 115.700 0.207 0.000 2.661 98 S HA 0.053 4.542 4.470 0.032 0.000 0.245 98 S C 0.983 175.699 174.600 0.194 0.000 1.117 98 S CA -0.010 58.303 58.200 0.188 0.000 1.091 98 S CB -0.039 63.267 63.200 0.176 0.000 0.887 98 S HN 0.430 nan 8.310 nan 0.000 0.491 99 T N -2.483 112.211 114.554 0.233 0.000 3.051 99 T HA 0.412 4.781 4.350 0.032 0.000 0.255 99 T C 1.828 176.570 174.700 0.071 0.000 1.085 99 T CA 0.924 63.139 62.100 0.191 0.000 1.109 99 T CB -0.512 68.523 68.868 0.279 0.000 0.921 99 T HN 1.291 nan 8.240 nan 0.000 0.488 100 G N 0.894 109.732 108.800 0.064 0.000 2.179 100 G HA2 -0.293 3.686 3.960 0.032 0.000 0.260 100 G HA3 -0.293 3.686 3.960 0.032 0.000 0.260 100 G C 0.748 175.603 174.900 -0.075 0.000 0.977 100 G CA 0.632 45.733 45.100 0.001 0.000 0.641 100 G HN 1.613 nan 8.290 nan 0.000 0.533 101 V N -3.747 116.047 119.914 -0.200 0.000 3.166 101 V HA 0.749 4.888 4.120 0.032 0.000 0.332 101 V C 0.244 175.957 176.094 -0.636 0.000 1.434 101 V CA -0.233 61.817 62.300 -0.417 0.000 1.121 101 V CB -0.399 31.114 31.823 -0.516 0.000 1.062 101 V HN 0.378 nan 8.190 nan 0.000 0.489 102 F N 0.995 121.002 119.950 0.096 0.000 2.577 102 F HA 0.587 5.134 4.527 0.033 0.000 0.342 102 F C 0.333 176.188 175.800 0.092 0.000 1.479 102 F CA -0.773 57.283 58.000 0.094 0.000 1.110 102 F CB 1.090 40.168 39.000 0.129 0.000 1.306 102 F HN 0.003 nan 8.300 nan 0.000 0.554 103 L N 0.557 121.883 121.223 0.173 0.000 3.034 103 L HA 0.329 4.688 4.340 0.032 0.000 0.245 103 L C 0.456 177.388 176.870 0.105 0.000 1.295 103 L CA 0.181 55.097 54.840 0.127 0.000 1.068 103 L CB 0.342 42.445 42.059 0.074 0.000 1.426 103 L HN 0.279 nan 8.230 nan 0.000 0.531 104 T N -1.495 113.134 114.554 0.125 0.000 2.883 104 T HA 0.162 4.531 4.350 0.032 0.000 0.301 104 T C 0.698 175.458 174.700 0.100 0.000 1.158 104 T CA -0.559 61.598 62.100 0.094 0.000 1.007 104 T CB 2.429 71.342 68.868 0.076 0.000 1.186 104 T HN 0.157 nan 8.240 nan 0.000 0.499 105 K N 0.886 121.332 120.400 0.078 0.000 2.147 105 K HA -0.100 4.239 4.320 0.032 0.000 0.205 105 K C 1.591 178.229 176.600 0.064 0.000 1.049 105 K CA 1.637 57.968 56.287 0.072 0.000 0.936 105 K CB 0.041 32.576 32.500 0.059 0.000 0.722 105 K HN 0.551 nan 8.250 nan 0.000 0.446 106 E N 0.672 120.907 120.200 0.059 0.000 2.028 106 E HA -0.096 4.273 4.350 0.032 0.000 0.190 106 E C 1.906 178.536 176.600 0.051 0.000 0.984 106 E CA 1.049 57.479 56.400 0.049 0.000 0.800 106 E CB -0.039 29.688 29.700 0.046 0.000 0.758 106 E HN 0.227 nan 8.360 nan 0.000 0.448 107 L N -0.223 121.052 121.223 0.087 0.000 2.046 107 L HA -0.118 4.241 4.340 0.032 0.000 0.208 107 L C 2.307 179.196 176.870 0.032 0.000 1.077 107 L CA 1.191 56.102 54.840 0.119 0.000 0.747 107 L CB -0.394 41.829 42.059 0.274 0.000 0.896 107 L HN 0.172 nan 8.230 nan 0.000 0.432 108 A N -0.462 122.410 122.820 0.087 0.000 2.167 108 A HA -0.100 4.239 4.320 0.032 0.000 0.214 108 A C 2.372 179.986 177.584 0.050 0.000 1.151 108 A CA 1.195 53.288 52.037 0.094 0.000 0.735 108 A CB -0.438 18.672 19.000 0.183 0.000 0.802 108 A HN 0.500 nan 8.150 nan 0.000 0.467 109 S N 0.320 116.031 115.700 0.019 0.000 2.522 109 S HA -0.103 4.386 4.470 0.032 0.000 0.227 109 S C 1.840 176.432 174.600 -0.014 0.000 0.986 109 S CA 1.115 59.329 58.200 0.023 0.000 0.929 109 S CB -0.665 62.550 63.200 0.025 0.000 0.769 109 S HN 0.766 nan 8.310 nan 0.000 0.529 110 S N 1.419 117.054 115.700 -0.107 0.000 2.423 110 S HA -0.134 4.355 4.470 0.032 0.000 0.231 110 S C 1.687 176.234 174.600 -0.088 0.000 1.014 110 S CA 0.729 58.846 58.200 -0.139 0.000 0.965 110 S CB -0.928 62.128 63.200 -0.240 0.000 0.785 110 S HN 0.640 nan 8.310 nan 0.000 0.495 111 H N 2.067 121.152 119.070 0.024 0.000 2.352 111 H HA 0.061 4.636 4.556 0.031 0.000 0.299 111 H C 2.119 177.506 175.328 0.098 0.000 1.097 111 H CA 1.582 57.699 56.048 0.116 0.000 1.311 111 H CB -0.492 29.253 29.762 -0.028 0.000 1.377 111 H HN 0.409 nan 8.280 nan 0.000 0.504 112 L N 0.543 121.855 121.223 0.149 0.000 2.046 112 L HA -0.162 4.197 4.340 0.032 0.000 0.208 112 L C 2.401 179.320 176.870 0.081 0.000 1.077 112 L CA 1.200 56.095 54.840 0.092 0.000 0.747 112 L CB -0.328 41.767 42.059 0.059 0.000 0.896 112 L HN 0.162 nan 8.230 nan 0.000 0.432 113 K N 0.207 120.642 120.400 0.058 0.000 2.283 113 K HA -0.057 4.282 4.320 0.032 0.000 0.202 113 K C 1.911 178.537 176.600 0.044 0.000 1.048 113 K CA 1.061 57.368 56.287 0.033 0.000 0.948 113 K CB -0.303 32.197 32.500 0.001 0.000 0.742 113 K HN 0.382 nan 8.250 nan 0.000 0.458 114 G N -0.028 108.832 108.800 0.100 0.000 2.920 114 G HA2 0.118 4.097 3.960 0.032 0.000 0.208 114 G HA3 0.118 4.097 3.960 0.032 0.000 0.208 114 G C 0.888 175.887 174.900 0.166 0.000 1.159 114 G CA 0.489 45.656 45.100 0.111 0.000 0.784 114 G HN 0.406 nan 8.290 nan 0.000 0.535 115 G N -1.091 107.803 108.800 0.157 0.000 2.238 115 G HA2 0.119 4.098 3.960 0.032 0.000 0.217 115 G HA3 0.119 4.098 3.960 0.032 0.000 0.217 115 G C 0.666 175.647 174.900 0.135 0.000 0.996 115 G CA 0.140 45.320 45.100 0.133 0.000 0.632 115 G HN 1.331 nan 8.290 nan 0.000 0.503 116 A N 0.672 123.589 122.820 0.162 0.000 2.546 116 A HA 0.551 4.890 4.320 0.032 0.000 0.243 116 A C 1.341 178.924 177.584 -0.001 0.000 1.063 116 A CA 1.461 53.500 52.037 0.004 0.000 0.757 116 A CB 0.223 19.091 19.000 -0.221 0.000 0.991 116 A HN 0.476 nan 8.150 nan 0.000 0.503 117 K N 1.086 121.474 120.400 -0.020 0.000 2.062 117 K HA -0.036 4.303 4.320 0.032 0.000 0.205 117 K C 0.247 176.840 176.600 -0.010 0.000 1.051 117 K CA 1.254 57.538 56.287 -0.006 0.000 0.941 117 K CB -0.043 32.453 32.500 -0.007 0.000 0.719 117 K HN 0.724 nan 8.250 nan 0.000 0.440 118 K N 0.119 120.491 120.400 -0.047 0.000 2.509 118 K HA 0.475 4.814 4.320 0.032 0.000 0.266 118 K C -1.407 175.139 176.600 -0.090 0.000 0.987 118 K CA -0.800 55.466 56.287 -0.035 0.000 0.868 118 K CB 2.981 35.469 32.500 -0.019 0.000 1.421 118 K HN -0.274 nan 8.250 nan 0.000 0.444 119 V N 2.145 122.030 119.914 -0.049 0.000 2.709 119 V HA 0.469 4.608 4.120 0.032 0.000 0.308 119 V C -0.864 175.213 176.094 -0.029 0.000 1.062 119 V CA -0.805 61.450 62.300 -0.075 0.000 0.901 119 V CB 1.848 33.671 31.823 -0.000 0.000 1.003 119 V HN 0.598 nan 8.190 nan 0.000 0.425 120 I N 4.608 125.146 120.570 -0.053 0.000 2.355 120 I HA 0.426 4.615 4.170 0.032 0.000 0.288 120 I C -0.017 176.124 176.117 0.040 0.000 0.999 120 I CA -0.350 60.946 61.300 -0.006 0.000 1.163 120 I CB 1.664 39.637 38.000 -0.045 0.000 1.316 120 I HN 0.459 nan 8.210 nan 0.000 0.454 121 M N 5.018 124.671 119.600 0.088 0.000 2.184 121 M HA 0.086 4.585 4.480 0.032 0.000 0.351 121 M C 0.914 177.306 176.300 0.154 0.000 1.395 121 M CA -0.057 55.318 55.300 0.126 0.000 1.117 121 M CB 0.784 33.462 32.600 0.129 0.000 1.708 121 M HN 0.659 nan 8.290 nan 0.000 0.468 122 S N 2.119 117.928 115.700 0.182 0.000 2.871 122 S HA 0.546 5.035 4.470 0.032 0.000 0.254 122 S C 0.066 174.798 174.600 0.220 0.000 1.088 122 S CA -0.198 58.182 58.200 0.300 0.000 1.166 122 S CB -0.450 62.928 63.200 0.297 0.000 0.826 122 S HN 0.760 nan 8.310 nan 0.000 0.471 123 A N 0.753 123.674 122.820 0.168 0.000 2.586 123 A HA 0.726 5.065 4.320 0.032 0.000 0.291 123 A C -3.361 174.269 177.584 0.077 0.000 1.062 123 A CA -1.580 50.497 52.037 0.067 0.000 0.666 123 A CB 0.094 19.108 19.000 0.023 0.000 1.281 123 A HN 0.263 nan 8.150 nan 0.000 0.421 124 P HA 0.259 nan 4.420 nan 0.000 0.265 124 P C -2.404 174.916 177.300 0.034 0.000 1.193 124 P CA -0.343 62.776 63.100 0.031 0.000 0.765 124 P CB -0.110 31.593 31.700 0.005 0.000 0.823 125 P HA 0.156 nan 4.420 nan 0.000 0.274 125 P C 0.051 177.366 177.300 0.025 0.000 1.237 125 P CA -0.139 62.986 63.100 0.042 0.000 0.793 125 P CB 1.191 32.917 31.700 0.044 0.000 0.977 126 K N 0.086 120.503 120.400 0.029 0.000 2.404 126 K HA 0.056 4.395 4.320 0.032 0.000 0.194 126 K C 0.615 177.226 176.600 0.018 0.000 1.023 126 K CA 0.356 56.654 56.287 0.018 0.000 1.094 126 K CB 0.157 32.668 32.500 0.019 0.000 0.841 126 K HN 0.602 nan 8.250 nan 0.000 0.523 127 D N -0.568 119.846 120.400 0.024 0.000 2.808 127 D HA -0.026 4.633 4.640 0.032 0.000 0.249 127 D C 0.014 176.323 176.300 0.016 0.000 1.151 127 D CA -0.495 53.517 54.000 0.021 0.000 1.089 127 D CB -0.169 40.649 40.800 0.030 0.000 1.295 127 D HN -0.124 nan 8.370 nan 0.000 0.631 128 D N -0.909 119.500 120.400 0.015 0.000 2.434 128 D HA 0.084 4.743 4.640 0.032 0.000 0.232 128 D C -0.211 176.096 176.300 0.013 0.000 1.166 128 D CA -0.308 53.696 54.000 0.007 0.000 0.830 128 D CB -0.997 39.806 40.800 0.004 0.000 0.960 128 D HN 0.139 nan 8.370 nan 0.000 0.497 129 T N 2.618 117.188 114.554 0.026 0.000 2.934 129 T HA 0.133 4.502 4.350 0.032 0.000 0.306 129 T C -2.307 172.404 174.700 0.018 0.000 1.042 129 T CA -0.582 61.543 62.100 0.042 0.000 1.145 129 T CB 0.682 69.588 68.868 0.064 0.000 0.982 129 T HN 0.122 nan 8.240 nan 0.000 0.544 130 P HA 0.186 nan 4.420 nan 0.000 0.264 130 P C -0.485 176.727 177.300 -0.147 0.000 1.193 130 P CA 0.051 63.107 63.100 -0.073 0.000 0.763 130 P CB 0.240 31.975 31.700 0.058 0.000 0.810 131 I N 4.037 124.416 120.570 -0.319 0.000 2.377 131 I HA 0.333 4.522 4.170 0.032 0.000 0.293 131 I C -0.338 175.482 176.117 -0.495 0.000 0.987 131 I CA -0.657 60.498 61.300 -0.240 0.000 1.185 131 I CB 0.839 38.763 38.000 -0.127 0.000 1.341 131 I HN 0.289 nan 8.210 nan 0.000 0.455 132 Y N 4.549 124.870 120.300 0.036 0.000 2.425 132 Y HA 0.581 5.150 4.550 0.032 0.000 0.344 132 Y C -0.331 175.557 175.900 -0.019 0.000 0.969 132 Y CA -0.929 57.183 58.100 0.020 0.000 1.052 132 Y CB 2.201 40.677 38.460 0.026 0.000 1.215 132 Y HN 0.125 nan 8.280 nan 0.000 0.451 133 V N 4.924 124.916 119.914 0.129 0.000 2.443 133 V HA 0.279 4.418 4.120 0.032 0.000 0.293 133 V C -0.218 175.879 176.094 0.005 0.000 1.021 133 V CA -1.111 61.208 62.300 0.032 0.000 0.848 133 V CB 1.317 33.149 31.823 0.015 0.000 0.998 133 V HN 0.713 nan 8.190 nan 0.000 0.424 134 M N 3.146 122.670 119.600 -0.127 0.000 2.248 134 M HA 0.192 4.691 4.480 0.032 0.000 0.343 134 M C 1.544 177.761 176.300 -0.138 0.000 1.243 134 M CA 1.546 56.663 55.300 -0.304 0.000 1.025 134 M CB -0.540 31.819 32.600 -0.402 0.000 1.759 134 M HN 1.087 nan 8.290 nan 0.000 0.452 135 G N 2.375 111.143 108.800 -0.053 0.000 2.253 135 G HA2 -0.264 3.715 3.960 0.032 0.000 0.251 135 G HA3 -0.264 3.715 3.960 0.032 0.000 0.251 135 G C 0.618 175.584 174.900 0.112 0.000 0.998 135 G CA 0.509 45.647 45.100 0.063 0.000 0.621 135 G HN 0.558 nan 8.290 nan 0.000 0.524 136 I N 0.889 121.531 120.570 0.119 0.000 3.345 136 I HA 0.270 4.459 4.170 0.032 0.000 0.258 136 I C 1.607 177.779 176.117 0.092 0.000 1.134 136 I CA 1.530 62.876 61.300 0.077 0.000 1.457 136 I CB -0.043 37.983 38.000 0.043 0.000 1.425 136 I HN 0.423 nan 8.210 nan 0.000 0.461 137 N N -0.596 118.183 118.700 0.131 0.000 2.217 137 N HA -0.025 4.734 4.740 0.032 0.000 0.239 137 N C 1.048 176.686 175.510 0.213 0.000 1.330 137 N CA 0.095 53.233 53.050 0.147 0.000 0.838 137 N CB -0.821 37.749 38.487 0.139 0.000 1.287 137 N HN 0.488 nan 8.380 nan 0.000 0.498 138 H N -0.938 118.126 119.070 -0.011 0.000 2.457 138 H HA 0.114 4.689 4.556 0.031 0.000 0.294 138 H C 1.021 176.148 175.328 -0.335 0.000 1.064 138 H CA 1.260 57.159 56.048 -0.248 0.000 1.330 138 H CB -0.329 29.112 29.762 -0.535 0.000 1.395 138 H HN 0.191 nan 8.280 nan 0.000 0.541 139 H N 0.881 119.581 119.070 -0.617 0.000 2.524 139 H HA -0.013 4.562 4.556 0.032 0.000 0.282 139 H C 1.268 176.578 175.328 -0.030 0.000 1.016 139 H CA 1.172 57.038 56.048 -0.304 0.000 1.270 139 H CB 0.203 29.775 29.762 -0.316 0.000 1.394 139 H HN 0.691 nan 8.280 nan 0.000 0.568 140 Q N 0.017 119.900 119.800 0.137 0.000 2.444 140 Q HA -0.054 4.305 4.340 0.032 0.000 0.206 140 Q C 0.042 176.167 176.000 0.208 0.000 0.948 140 Q CA -0.146 55.769 55.803 0.185 0.000 0.946 140 Q CB 0.017 28.892 28.738 0.230 0.000 1.027 140 Q HN 0.359 nan 8.270 nan 0.000 0.513 141 Y N 2.217 122.482 120.300 -0.057 0.000 2.526 141 Y HA 0.011 4.579 4.550 0.031 0.000 0.330 141 Y C -0.344 175.522 175.900 -0.057 0.000 1.156 141 Y CA -0.475 57.465 58.100 -0.267 0.000 1.419 141 Y CB 0.482 38.631 38.460 -0.519 0.000 1.250 141 Y HN -0.091 nan 8.280 nan 0.000 0.540 142 D N 3.715 123.644 120.400 -0.784 0.000 2.193 142 D HA 0.115 4.774 4.640 0.032 0.000 0.244 142 D C 0.785 176.439 176.300 -1.077 0.000 1.064 142 D CA -0.262 53.350 54.000 -0.647 0.000 0.845 142 D CB 1.908 42.528 40.800 -0.300 0.000 1.148 142 D HN 0.704 nan 8.370 nan 0.000 0.464 143 T N 2.356 116.557 114.554 -0.588 0.000 2.977 143 T HA -0.151 4.218 4.350 0.032 0.000 0.271 143 T C 1.525 176.121 174.700 -0.172 0.000 1.105 143 T CA 1.053 62.980 62.100 -0.289 0.000 1.116 143 T CB -0.186 68.644 68.868 -0.064 0.000 0.878 143 T HN 0.343 nan 8.240 nan 0.000 0.509 144 K N 0.991 121.279 120.400 -0.186 0.000 2.442 144 K HA -0.020 4.319 4.320 0.032 0.000 0.198 144 K C 0.269 176.827 176.600 -0.071 0.000 1.042 144 K CA 0.632 56.861 56.287 -0.097 0.000 0.958 144 K CB -0.073 32.380 32.500 -0.079 0.000 0.766 144 K HN 0.510 nan 8.250 nan 0.000 0.474 145 Q N 1.302 121.026 119.800 -0.127 0.000 2.337 145 Q HA 0.154 4.513 4.340 0.032 0.000 0.255 145 Q C 0.734 176.816 176.000 0.136 0.000 0.997 145 Q CA -0.268 55.541 55.803 0.010 0.000 0.925 145 Q CB 1.117 29.879 28.738 0.039 0.000 1.212 145 Q HN 0.188 nan 8.270 nan 0.000 0.436 146 L N 2.339 123.626 121.223 0.107 0.000 2.416 146 L HA 0.223 4.582 4.340 0.032 0.000 0.216 146 L C 0.442 177.377 176.870 0.108 0.000 1.098 146 L CA 0.548 55.449 54.840 0.103 0.000 0.840 146 L CB 0.243 42.339 42.059 0.062 0.000 0.981 146 L HN 0.548 nan 8.230 nan 0.000 0.462 147 I N 0.966 121.611 120.570 0.125 0.000 2.466 147 I HA 0.426 4.615 4.170 0.032 0.000 0.289 147 I C -0.672 175.543 176.117 0.164 0.000 1.026 147 I CA -0.790 60.583 61.300 0.120 0.000 1.078 147 I CB 2.152 40.214 38.000 0.102 0.000 1.249 147 I HN -0.260 nan 8.210 nan 0.000 0.429 148 V N 1.772 121.783 119.914 0.163 0.000 3.181 148 V HA 0.749 4.888 4.120 0.032 0.000 0.308 148 V C -0.746 175.441 176.094 0.155 0.000 1.214 148 V CA -0.624 61.805 62.300 0.216 0.000 1.053 148 V CB 1.945 33.971 31.823 0.339 0.000 1.069 148 V HN 0.721 nan 8.190 nan 0.000 0.441 149 S N 0.607 116.399 115.700 0.153 0.000 2.513 149 S HA 0.502 4.991 4.470 0.032 0.000 0.299 149 S C 0.113 174.787 174.600 0.123 0.000 1.087 149 S CA -0.299 57.973 58.200 0.120 0.000 1.012 149 S CB 1.489 64.743 63.200 0.090 0.000 1.044 149 S HN 1.027 nan 8.310 nan 0.000 0.485 150 N N 2.890 121.663 118.700 0.121 0.000 2.314 150 N HA 0.416 5.175 4.740 0.032 0.000 0.200 150 N C 0.552 176.165 175.510 0.172 0.000 1.135 150 N CA 0.817 53.914 53.050 0.079 0.000 0.835 150 N CB -0.155 38.286 38.487 -0.078 0.000 0.989 150 N HN 1.033 nan 8.380 nan 0.000 0.478 151 A N -0.866 122.060 122.820 0.176 0.000 6.086 151 A HA -0.171 4.168 4.320 0.032 0.000 0.252 151 A C 0.345 178.070 177.584 0.234 0.000 2.197 151 A CA 0.569 52.700 52.037 0.157 0.000 0.706 151 A CB -2.085 16.977 19.000 0.103 0.000 1.023 151 A HN 0.745 nan 8.150 nan 0.000 0.358 152 S N -1.504 114.276 115.700 0.134 0.000 2.745 152 S HA 0.515 5.004 4.470 0.032 0.000 0.292 152 S C 1.457 176.112 174.600 0.091 0.000 1.133 152 S CA 0.189 58.392 58.200 0.005 0.000 0.998 152 S CB 0.900 64.086 63.200 -0.023 0.000 1.087 152 S HN 2.383 nan 8.310 nan 0.000 0.551 153 C N -0.574 118.703 119.300 -0.039 0.000 2.435 153 C HA 0.027 4.506 4.460 0.032 0.000 0.279 153 C C 2.447 177.489 174.990 0.086 0.000 1.321 153 C CA 1.009 60.157 59.018 0.217 0.000 1.752 153 C CB -2.226 25.712 27.740 0.330 0.000 1.959 153 C HN 0.884 nan 8.230 nan 0.000 0.500 154 T N 1.547 116.139 114.554 0.064 0.000 2.812 154 T HA -0.092 4.277 4.350 0.032 0.000 0.264 154 T C 1.910 176.497 174.700 -0.189 0.000 1.042 154 T CA 2.266 64.272 62.100 -0.155 0.000 1.140 154 T CB -0.601 68.310 68.868 0.071 0.000 0.870 154 T HN 0.691 nan 8.240 nan 0.000 0.445 155 T N 2.589 117.105 114.554 -0.064 0.000 2.708 155 T HA -0.102 4.267 4.350 0.032 0.000 0.266 155 T C 1.957 176.623 174.700 -0.056 0.000 1.037 155 T CA 0.908 62.981 62.100 -0.046 0.000 1.146 155 T CB -0.390 68.478 68.868 0.001 0.000 0.865 155 T HN 0.400 nan 8.240 nan 0.000 0.435 156 N N 0.354 119.043 118.700 -0.017 0.000 2.272 156 N HA -0.115 4.644 4.740 0.032 0.000 0.185 156 N C 2.147 177.599 175.510 -0.096 0.000 1.014 156 N CA 1.051 54.091 53.050 -0.017 0.000 0.870 156 N CB -0.286 38.247 38.487 0.076 0.000 0.975 156 N HN 0.408 nan 8.380 nan 0.000 0.433 157 C N 0.305 119.458 119.300 -0.245 0.000 2.486 157 C HA 0.076 4.555 4.460 0.032 0.000 0.279 157 C C 2.593 177.466 174.990 -0.195 0.000 1.302 157 C CA 0.105 58.928 59.018 -0.325 0.000 1.720 157 C CB -0.987 26.231 27.740 -0.869 0.000 2.030 157 C HN 0.351 nan 8.230 nan 0.000 0.490 158 L N 1.849 122.964 121.223 -0.181 0.000 2.127 158 L HA 0.299 4.658 4.340 0.032 0.000 0.203 158 L C 2.601 179.433 176.870 -0.064 0.000 1.080 158 L CA 2.293 57.069 54.840 -0.106 0.000 0.768 158 L CB -1.053 40.951 42.059 -0.093 0.000 0.924 158 L HN 0.317 nan 8.230 nan 0.000 0.444 159 A N 0.468 123.253 122.820 -0.057 0.000 1.883 159 A HA -0.091 4.248 4.320 0.032 0.000 0.217 159 A C 0.050 177.616 177.584 -0.030 0.000 1.186 159 A CA 1.943 53.958 52.037 -0.036 0.000 0.624 159 A CB -2.086 16.898 19.000 -0.026 0.000 0.822 159 A HN 0.439 nan 8.150 nan 0.000 0.444 160 P HA -0.156 nan 4.420 nan 0.000 0.215 160 P C 1.696 178.976 177.300 -0.033 0.000 1.157 160 P CA 0.963 64.048 63.100 -0.025 0.000 0.868 160 P CB -0.124 31.564 31.700 -0.020 0.000 0.788 161 L N -0.054 121.148 121.223 -0.035 0.000 1.971 161 L HA -0.185 4.174 4.340 0.032 0.000 0.215 161 L C 2.325 179.164 176.870 -0.052 0.000 1.072 161 L CA 2.435 57.247 54.840 -0.047 0.000 0.758 161 L CB -1.610 40.437 42.059 -0.020 0.000 0.889 161 L HN -0.094 nan 8.230 nan 0.000 0.433 162 A N -0.889 121.909 122.820 -0.037 0.000 1.933 162 A HA -0.274 4.065 4.320 0.032 0.000 0.218 162 A C 2.441 180.009 177.584 -0.026 0.000 1.175 162 A CA 2.033 54.053 52.037 -0.029 0.000 0.628 162 A CB -0.660 18.326 19.000 -0.023 0.000 0.814 162 A HN 0.539 nan 8.150 nan 0.000 0.444 163 K N -0.242 120.141 120.400 -0.028 0.000 1.991 163 K HA -0.131 4.208 4.320 0.032 0.000 0.212 163 K C 1.865 178.442 176.600 -0.039 0.000 1.049 163 K CA 1.925 58.196 56.287 -0.027 0.000 0.932 163 K CB -0.394 32.093 32.500 -0.022 0.000 0.717 163 K HN 0.215 nan 8.250 nan 0.000 0.441 164 V N 1.983 121.866 119.914 -0.051 0.000 2.287 164 V HA -0.282 3.856 4.120 0.032 0.000 0.248 164 V C 2.422 178.477 176.094 -0.064 0.000 1.053 164 V CA 1.497 63.755 62.300 -0.071 0.000 1.027 164 V CB -0.435 31.336 31.823 -0.086 0.000 0.646 164 V HN 0.362 nan 8.190 nan 0.000 0.447 165 I N 0.678 121.231 120.570 -0.028 0.000 2.226 165 I HA -0.200 3.989 4.170 0.032 0.000 0.245 165 I C 2.315 178.479 176.117 0.077 0.000 1.100 165 I CA 1.936 63.277 61.300 0.068 0.000 1.374 165 I CB -1.687 36.315 38.000 0.004 0.000 1.057 165 I HN 0.438 nan 8.210 nan 0.000 0.413 166 N N 1.115 119.824 118.700 0.014 0.000 2.188 166 N HA -0.179 4.580 4.740 0.032 0.000 0.184 166 N C 1.375 176.866 175.510 -0.032 0.000 1.018 166 N CA 1.236 54.291 53.050 0.007 0.000 0.858 166 N CB 0.024 38.511 38.487 -0.001 0.000 0.989 166 N HN 0.161 nan 8.380 nan 0.000 0.426 167 D N -0.491 119.870 120.400 -0.065 0.000 2.149 167 D HA -0.157 4.502 4.640 0.032 0.000 0.198 167 D C 1.932 178.132 176.300 -0.166 0.000 0.990 167 D CA 0.942 54.883 54.000 -0.098 0.000 0.839 167 D CB -0.018 40.722 40.800 -0.099 0.000 0.948 167 D HN 0.359 nan 8.370 nan 0.000 0.460 168 R N -1.201 119.133 120.500 -0.276 0.000 2.087 168 R HA 0.097 4.456 4.340 0.032 0.000 0.213 168 R C 1.575 177.549 176.300 -0.542 0.000 1.137 168 R CA 0.627 56.402 56.100 -0.541 0.000 1.022 168 R CB -0.113 29.608 30.300 -0.965 0.000 0.920 168 R HN 0.063 nan 8.270 nan 0.000 0.451 169 F N 0.008 119.914 119.950 -0.073 0.000 2.678 169 F HA 0.459 5.005 4.527 0.032 0.000 0.291 169 F C 0.737 176.519 175.800 -0.030 0.000 1.123 169 F CA 0.385 58.351 58.000 -0.057 0.000 1.395 169 F CB 0.464 39.407 39.000 -0.096 0.000 1.121 169 F HN 0.235 nan 8.300 nan 0.000 0.592 170 G N 2.120 110.991 108.800 0.118 0.000 3.396 170 G HA2 -0.228 3.751 3.960 0.032 0.000 0.682 170 G HA3 -0.228 3.751 3.960 0.032 0.000 0.682 170 G C -0.648 174.308 174.900 0.093 0.000 0.924 170 G CA -0.855 44.292 45.100 0.077 0.000 0.770 170 G HN 0.207 nan 8.290 nan 0.000 0.484 171 I N 3.013 123.621 120.570 0.064 0.000 2.337 171 I HA 0.155 4.344 4.170 0.032 0.000 0.291 171 I C 1.761 177.912 176.117 0.058 0.000 1.046 171 I CA -0.799 60.537 61.300 0.060 0.000 1.324 171 I CB 1.280 39.302 38.000 0.037 0.000 1.409 171 I HN 0.342 nan 8.210 nan 0.000 0.494 172 V N 5.589 125.548 119.914 0.074 0.000 2.302 172 V HA -0.061 4.078 4.120 0.032 0.000 0.243 172 V C 0.761 176.893 176.094 0.063 0.000 1.036 172 V CA 1.329 63.671 62.300 0.069 0.000 1.020 172 V CB -0.593 31.281 31.823 0.084 0.000 0.657 172 V HN 0.911 nan 8.190 nan 0.000 0.453 173 E N -0.955 119.292 120.200 0.077 0.000 2.430 173 E HA 0.632 5.001 4.350 0.032 0.000 0.279 173 E C -0.663 175.976 176.600 0.065 0.000 1.003 173 E CA -0.618 55.823 56.400 0.068 0.000 0.801 173 E CB 2.282 32.029 29.700 0.078 0.000 1.313 173 E HN 0.186 nan 8.360 nan 0.000 0.459 174 G N 0.776 109.604 108.800 0.046 0.000 2.755 174 G HA2 0.503 4.482 3.960 0.032 0.000 0.297 174 G HA3 0.503 4.482 3.960 0.032 0.000 0.297 174 G C -1.607 173.306 174.900 0.021 0.000 1.441 174 G CA -0.795 44.321 45.100 0.026 0.000 0.964 174 G HN 0.336 nan 8.290 nan 0.000 0.540 175 L N 2.135 123.366 121.223 0.015 0.000 2.362 175 L HA 0.717 5.076 4.340 0.032 0.000 0.271 175 L C 0.051 176.925 176.870 0.006 0.000 1.002 175 L CA -0.851 53.998 54.840 0.016 0.000 0.818 175 L CB 2.410 44.489 42.059 0.033 0.000 1.298 175 L HN 0.489 nan 8.230 nan 0.000 0.420 176 M N 1.947 121.551 119.600 0.006 0.000 2.393 176 M HA 0.510 5.009 4.480 0.032 0.000 0.316 176 M C -1.321 174.993 176.300 0.023 0.000 1.087 176 M CA -0.138 55.167 55.300 0.008 0.000 0.937 176 M CB 2.138 34.737 32.600 -0.002 0.000 1.668 176 M HN 0.528 nan 8.290 nan 0.000 0.438 177 T N 2.332 116.914 114.554 0.046 0.000 2.829 177 T HA 0.431 4.800 4.350 0.032 0.000 0.280 177 T C -0.689 174.066 174.700 0.091 0.000 0.999 177 T CA -0.360 61.793 62.100 0.089 0.000 0.983 177 T CB 1.585 70.561 68.868 0.181 0.000 0.968 177 T HN 0.701 nan 8.240 nan 0.000 0.446 178 T N 2.308 116.930 114.554 0.114 0.000 2.792 178 T HA 0.503 4.872 4.350 0.032 0.000 0.280 178 T C -0.600 174.221 174.700 0.202 0.000 0.990 178 T CA -0.536 61.660 62.100 0.160 0.000 0.960 178 T CB 0.560 69.572 68.868 0.239 0.000 0.939 178 T HN 0.316 nan 8.240 nan 0.000 0.439 179 V N 7.273 127.280 119.914 0.155 0.000 2.353 179 V HA 0.310 4.449 4.120 0.032 0.000 0.264 179 V C 0.323 176.482 176.094 0.109 0.000 1.049 179 V CA -0.673 61.723 62.300 0.159 0.000 0.896 179 V CB 0.203 32.070 31.823 0.073 0.000 1.025 179 V HN 0.799 nan 8.190 nan 0.000 0.475 180 H N 3.781 122.894 119.070 0.073 0.000 2.459 180 H HA 0.645 5.219 4.556 0.031 0.000 0.332 180 H C 0.251 175.592 175.328 0.021 0.000 1.094 180 H CA -0.139 55.924 56.048 0.024 0.000 1.224 180 H CB 2.000 31.786 29.762 0.039 0.000 1.449 180 H HN 0.728 nan 8.280 nan 0.000 0.484 181 A N 3.567 126.286 122.820 -0.169 0.000 2.455 181 A HA 0.124 4.463 4.320 0.032 0.000 0.244 181 A C 0.407 178.089 177.584 0.163 0.000 1.099 181 A CA -0.138 51.890 52.037 -0.014 0.000 0.786 181 A CB 0.018 18.955 19.000 -0.106 0.000 1.051 181 A HN 0.755 nan 8.150 nan 0.000 0.508 182 S N -0.135 115.626 115.700 0.101 0.000 2.572 182 S HA 0.468 4.957 4.470 0.032 0.000 0.279 182 S C 0.543 175.210 174.600 0.111 0.000 1.341 182 S CA 0.413 58.673 58.200 0.100 0.000 1.043 182 S CB 0.316 63.552 63.200 0.061 0.000 0.887 182 S HN 1.081 nan 8.310 nan 0.000 0.516 183 T N -1.531 113.075 114.554 0.086 0.000 2.883 183 T HA 0.697 5.066 4.350 0.032 0.000 0.296 183 T C 0.708 175.428 174.700 0.033 0.000 1.117 183 T CA -0.454 61.684 62.100 0.063 0.000 1.006 183 T CB 1.471 70.365 68.868 0.044 0.000 1.191 183 T HN 0.416 nan 8.240 nan 0.000 0.508 184 A N 0.810 123.644 122.820 0.023 0.000 2.119 184 A HA 0.027 4.366 4.320 0.032 0.000 0.217 184 A C 1.869 179.450 177.584 -0.004 0.000 1.153 184 A CA 1.285 53.328 52.037 0.010 0.000 0.692 184 A CB -1.341 17.663 19.000 0.006 0.000 0.799 184 A HN 0.995 nan 8.150 nan 0.000 0.458 185 N N -0.813 117.882 118.700 -0.008 0.000 2.550 185 N HA -0.079 4.680 4.740 0.032 0.000 0.186 185 N C 0.745 176.254 175.510 -0.001 0.000 1.110 185 N CA 0.258 53.300 53.050 -0.013 0.000 0.912 185 N CB -0.124 38.350 38.487 -0.022 0.000 0.968 185 N HN 0.613 nan 8.380 nan 0.000 0.448 186 Q N 0.206 120.010 119.800 0.008 0.000 2.249 186 Q HA 0.422 4.781 4.340 0.032 0.000 0.226 186 Q C -0.630 175.379 176.000 0.014 0.000 0.983 186 Q CA -0.497 55.316 55.803 0.017 0.000 0.930 186 Q CB 1.653 30.407 28.738 0.027 0.000 1.193 186 Q HN 0.221 nan 8.270 nan 0.000 0.508 187 L N 0.411 121.644 121.223 0.017 0.000 2.342 187 L HA 0.285 4.644 4.340 0.032 0.000 0.271 187 L C 0.866 177.745 176.870 0.014 0.000 1.008 187 L CA -0.550 54.297 54.840 0.012 0.000 0.818 187 L CB 1.744 43.808 42.059 0.008 0.000 1.296 187 L HN 0.507 nan 8.230 nan 0.000 0.427 188 V N 2.008 121.930 119.914 0.012 0.000 2.453 188 V HA -0.083 4.056 4.120 0.032 0.000 0.247 188 V C 0.552 176.652 176.094 0.010 0.000 1.048 188 V CA 1.085 63.392 62.300 0.013 0.000 1.049 188 V CB 0.209 32.039 31.823 0.012 0.000 0.672 188 V HN 0.619 nan 8.190 nan 0.000 0.457 189 V N -3.152 116.765 119.914 0.006 0.000 3.001 189 V HA 0.596 4.735 4.120 0.032 0.000 0.314 189 V C -0.846 175.247 176.094 -0.001 0.000 1.099 189 V CA -1.309 60.992 62.300 0.003 0.000 0.989 189 V CB 1.672 33.495 31.823 -0.001 0.000 1.040 189 V HN 0.091 nan 8.190 nan 0.000 0.434 190 D N 1.976 122.374 120.400 -0.003 0.000 2.581 190 D HA 0.489 5.148 4.640 0.032 0.000 0.238 190 D C 0.417 176.704 176.300 -0.022 0.000 1.145 190 D CA 1.968 55.962 54.000 -0.010 0.000 0.866 190 D CB 0.730 41.521 40.800 -0.015 0.000 1.151 190 D HN 1.205 nan 8.370 nan 0.000 0.500 191 G N 1.891 110.675 108.800 -0.026 0.000 2.663 191 G HA2 0.562 4.541 3.960 0.032 0.000 0.299 191 G HA3 0.562 4.541 3.960 0.032 0.000 0.299 191 G C -2.996 171.874 174.900 -0.051 0.000 1.372 191 G CA -0.978 44.099 45.100 -0.038 0.000 0.781 191 G HN 0.265 nan 8.290 nan 0.000 0.491 192 P HA 0.305 nan 4.420 nan 0.000 0.287 192 P C 0.244 177.535 177.300 -0.014 0.000 1.281 192 P CA -0.140 62.922 63.100 -0.065 0.000 0.781 192 P CB 1.367 33.027 31.700 -0.066 0.000 0.903 193 S N 3.175 118.889 115.700 0.024 0.000 2.562 193 S HA 0.142 4.631 4.470 0.032 0.000 0.281 193 S C 0.272 174.901 174.600 0.049 0.000 1.333 193 S CA -0.713 57.519 58.200 0.054 0.000 1.052 193 S CB 0.201 63.467 63.200 0.111 0.000 0.884 193 S HN 0.284 nan 8.310 nan 0.000 0.506 194 K N 1.801 122.217 120.400 0.026 0.000 2.511 194 K HA 0.149 4.488 4.320 0.032 0.000 0.277 194 K C 1.465 178.085 176.600 0.034 0.000 1.025 194 K CA 0.988 57.284 56.287 0.016 0.000 1.112 194 K CB -0.521 31.976 32.500 -0.006 0.000 0.859 194 K HN 1.139 nan 8.250 nan 0.000 0.485 195 G N 2.269 111.089 108.800 0.034 0.000 2.184 195 G HA2 -0.323 3.656 3.960 0.032 0.000 0.264 195 G HA3 -0.323 3.656 3.960 0.032 0.000 0.264 195 G C 0.787 175.736 174.900 0.081 0.000 0.975 195 G CA 0.539 45.666 45.100 0.044 0.000 0.642 195 G HN 1.283 nan 8.290 nan 0.000 0.536 196 G N -0.669 108.203 108.800 0.121 0.000 2.153 196 G HA2 -0.133 3.846 3.960 0.032 0.000 0.252 196 G HA3 -0.133 3.846 3.960 0.032 0.000 0.252 196 G C 0.197 175.280 174.900 0.305 0.000 0.994 196 G CA 1.575 46.822 45.100 0.244 0.000 0.698 196 G HN 1.867 nan 8.290 nan 0.000 0.521 197 K N -0.402 120.097 120.400 0.165 0.000 2.207 197 K HA 0.622 4.961 4.320 0.032 0.000 0.255 197 K C -0.038 176.605 176.600 0.072 0.000 0.941 197 K CA -0.342 55.981 56.287 0.060 0.000 0.825 197 K CB 1.834 34.338 32.500 0.006 0.000 1.119 197 K HN 0.052 nan 8.250 nan 0.000 0.430 198 D N 2.226 122.617 120.400 -0.016 0.000 2.848 198 D HA -0.134 4.525 4.640 0.032 0.000 0.245 198 D C -0.242 176.157 176.300 0.165 0.000 1.122 198 D CA 0.296 54.304 54.000 0.014 0.000 0.769 198 D CB -0.654 40.148 40.800 0.002 0.000 1.025 198 D HN 0.720 nan 8.370 nan 0.000 0.423 199 W N 1.348 122.639 121.300 -0.014 0.000 2.321 199 W HA -0.121 4.557 4.660 0.031 0.000 0.306 199 W C 2.377 178.893 176.519 -0.006 0.000 1.217 199 W CA 1.323 58.662 57.345 -0.009 0.000 1.257 199 W CB -0.854 28.603 29.460 -0.006 0.000 1.145 199 W HN 0.396 nan 8.180 nan 0.000 0.509 200 R N -0.052 120.586 120.500 0.229 0.000 2.120 200 R HA -0.064 4.295 4.340 0.032 0.000 0.234 200 R C 2.235 178.591 176.300 0.094 0.000 1.123 200 R CA 1.493 57.675 56.100 0.136 0.000 0.975 200 R CB -0.930 29.425 30.300 0.091 0.000 0.866 200 R HN 0.086 nan 8.270 nan 0.000 0.446 201 A N 0.781 123.649 122.820 0.081 0.000 2.119 201 A HA -0.007 4.332 4.320 0.032 0.000 0.217 201 A C 2.157 179.771 177.584 0.051 0.000 1.153 201 A CA 1.285 53.354 52.037 0.053 0.000 0.692 201 A CB -0.473 18.546 19.000 0.033 0.000 0.799 201 A HN 0.436 nan 8.150 nan 0.000 0.458 202 G N -0.814 108.024 108.800 0.064 0.000 2.744 202 G HA2 0.044 4.023 3.960 0.032 0.000 0.211 202 G HA3 0.044 4.023 3.960 0.032 0.000 0.211 202 G C 0.805 175.721 174.900 0.026 0.000 1.143 202 G CA -0.343 44.780 45.100 0.038 0.000 0.788 202 G HN 0.287 nan 8.290 nan 0.000 0.534 203 R N -0.130 120.393 120.500 0.039 0.000 2.490 203 R HA 0.160 4.519 4.340 0.032 0.000 0.278 203 R C 0.109 176.427 176.300 0.029 0.000 1.069 203 R CA -0.873 55.246 56.100 0.032 0.000 1.080 203 R CB 0.481 30.808 30.300 0.046 0.000 1.030 203 R HN 0.050 nan 8.270 nan 0.000 0.491 204 C N 2.674 121.987 119.300 0.022 0.000 2.067 204 C HA -0.082 4.397 4.460 0.032 0.000 0.408 204 C C 1.978 176.984 174.990 0.028 0.000 1.539 204 C CA 0.365 59.395 59.018 0.021 0.000 1.434 204 C CB -1.435 26.315 27.740 0.016 0.000 2.621 204 C HN 0.820 nan 8.230 nan 0.000 0.610 205 A N 5.203 128.039 122.820 0.028 0.000 1.969 205 A HA -0.007 4.332 4.320 0.032 0.000 0.218 205 A C 1.854 179.457 177.584 0.031 0.000 1.169 205 A CA 1.191 53.248 52.037 0.034 0.000 0.635 205 A CB -0.281 18.738 19.000 0.033 0.000 0.810 205 A HN 0.822 nan 8.150 nan 0.000 0.445 206 L N 0.241 121.478 121.223 0.024 0.000 2.156 206 L HA -0.055 4.304 4.340 0.032 0.000 0.208 206 L C 2.225 179.107 176.870 0.020 0.000 1.095 206 L CA 2.206 57.058 54.840 0.020 0.000 0.770 206 L CB -0.347 41.720 42.059 0.014 0.000 0.914 206 L HN 0.528 nan 8.230 nan 0.000 0.439 207 S N -3.319 112.394 115.700 0.021 0.000 2.780 207 S HA 0.299 4.788 4.470 0.032 0.000 0.248 207 S C 0.442 175.057 174.600 0.024 0.000 1.036 207 S CA -0.649 57.563 58.200 0.019 0.000 1.061 207 S CB 0.031 63.239 63.200 0.014 0.000 1.037 207 S HN 0.191 nan 8.310 nan 0.000 0.584 208 N N 1.428 120.148 118.700 0.034 0.000 2.319 208 N HA 0.521 5.280 4.740 0.032 0.000 0.305 208 N C -1.265 174.279 175.510 0.057 0.000 1.103 208 N CA -0.479 52.597 53.050 0.043 0.000 0.815 208 N CB 1.803 40.320 38.487 0.050 0.000 1.288 208 N HN 0.217 nan 8.380 nan 0.000 0.493 209 I N 2.329 122.936 120.570 0.061 0.000 2.352 209 I HA 0.304 4.493 4.170 0.032 0.000 0.290 209 I C 0.083 176.288 176.117 0.148 0.000 1.036 209 I CA -0.129 61.228 61.300 0.094 0.000 1.336 209 I CB 0.540 38.564 38.000 0.041 0.000 1.407 209 I HN 0.240 nan 8.210 nan 0.000 0.497 210 I N 8.722 129.402 120.570 0.182 0.000 2.420 210 I HA 0.320 4.509 4.170 0.032 0.000 0.282 210 I C -2.352 173.854 176.117 0.148 0.000 1.019 210 I CA -2.083 59.306 61.300 0.148 0.000 1.130 210 I CB 1.394 39.451 38.000 0.096 0.000 1.262 210 I HN 0.225 nan 8.210 nan 0.000 0.454 211 P HA 0.152 nan 4.420 nan 0.000 0.266 211 P C -0.751 176.483 177.300 -0.111 0.000 1.195 211 P CA 0.037 63.090 63.100 -0.077 0.000 0.768 211 P CB 0.790 32.480 31.700 -0.017 0.000 0.838 212 A N 1.972 124.665 122.820 -0.212 0.000 2.574 212 A HA 0.598 4.937 4.320 0.032 0.000 0.297 212 A C -0.428 177.052 177.584 -0.174 0.000 1.062 212 A CA -0.429 51.519 52.037 -0.147 0.000 0.686 212 A CB 1.019 19.951 19.000 -0.113 0.000 1.285 212 A HN 0.354 nan 8.150 nan 0.000 0.403 213 S N 0.098 115.721 115.700 -0.129 0.000 2.632 213 S HA 0.771 5.260 4.470 0.032 0.000 0.267 213 S C 0.111 174.649 174.600 -0.103 0.000 1.276 213 S CA -0.013 58.118 58.200 -0.116 0.000 0.998 213 S CB 1.279 64.422 63.200 -0.095 0.000 0.953 213 S HN 1.173 nan 8.310 nan 0.000 0.547 214 T N -0.339 114.162 114.554 -0.087 0.000 3.291 214 T HA 0.483 4.852 4.350 0.032 0.000 0.344 214 T C 0.466 175.134 174.700 -0.054 0.000 1.293 214 T CA -0.292 61.764 62.100 -0.072 0.000 1.108 214 T CB 0.826 69.652 68.868 -0.070 0.000 1.231 214 T HN 0.635 nan 8.240 nan 0.000 0.474 215 G N 1.677 110.449 108.800 -0.046 0.000 3.233 215 G HA2 0.404 4.383 3.960 0.032 0.000 0.227 215 G HA3 0.404 4.383 3.960 0.032 0.000 0.227 215 G C 1.474 176.356 174.900 -0.030 0.000 1.175 215 G CA 0.575 45.653 45.100 -0.036 0.000 0.781 215 G HN 1.000 nan 8.290 nan 0.000 0.542 216 A N 0.883 123.684 122.820 -0.030 0.000 1.978 216 A HA 0.219 4.558 4.320 0.032 0.000 0.220 216 A C 2.657 180.225 177.584 -0.027 0.000 1.170 216 A CA 2.157 54.179 52.037 -0.025 0.000 0.636 216 A CB -0.354 18.634 19.000 -0.020 0.000 0.810 216 A HN 0.614 nan 8.150 nan 0.000 0.448 217 A N -0.755 122.050 122.820 -0.026 0.000 1.903 217 A HA 0.014 4.353 4.320 0.032 0.000 0.213 217 A C 2.095 179.666 177.584 -0.020 0.000 1.185 217 A CA 1.469 53.492 52.037 -0.023 0.000 0.628 217 A CB -0.363 18.625 19.000 -0.020 0.000 0.830 217 A HN 0.454 nan 8.150 nan 0.000 0.446 218 K N -0.051 120.336 120.400 -0.021 0.000 2.103 218 K HA -0.128 4.211 4.320 0.032 0.000 0.207 218 K C 1.923 178.511 176.600 -0.020 0.000 1.048 218 K CA 1.257 57.532 56.287 -0.019 0.000 0.930 218 K CB -0.243 32.244 32.500 -0.021 0.000 0.716 218 K HN 0.391 nan 8.250 nan 0.000 0.444 219 A N 0.412 123.219 122.820 -0.022 0.000 2.167 219 A HA -0.013 4.326 4.320 0.032 0.000 0.214 219 A C 1.995 179.564 177.584 -0.025 0.000 1.151 219 A CA 0.637 52.660 52.037 -0.024 0.000 0.735 219 A CB -0.147 18.841 19.000 -0.020 0.000 0.802 219 A HN 0.144 nan 8.150 nan 0.000 0.467 220 V N -0.008 119.892 119.914 -0.023 0.000 2.469 220 V HA -0.222 3.917 4.120 0.032 0.000 0.251 220 V C 2.728 178.810 176.094 -0.021 0.000 1.064 220 V CA 1.893 64.179 62.300 -0.023 0.000 1.066 220 V CB -1.228 30.581 31.823 -0.023 0.000 0.667 220 V HN 0.610 nan 8.190 nan 0.000 0.461 221 G N -0.864 107.924 108.800 -0.020 0.000 2.448 221 G HA2 -0.206 3.773 3.960 0.032 0.000 0.219 221 G HA3 -0.206 3.773 3.960 0.032 0.000 0.219 221 G C 1.694 176.579 174.900 -0.025 0.000 1.127 221 G CA 0.508 45.597 45.100 -0.018 0.000 0.766 221 G HN 0.420 nan 8.290 nan 0.000 0.552 222 K N 0.062 120.441 120.400 -0.034 0.000 2.044 222 K HA -0.005 4.334 4.320 0.032 0.000 0.204 222 K C 2.786 179.350 176.600 -0.061 0.000 1.049 222 K CA 1.375 57.632 56.287 -0.049 0.000 0.945 222 K CB -0.271 32.193 32.500 -0.059 0.000 0.724 222 K HN 0.352 nan 8.250 nan 0.000 0.440 223 V N -0.799 119.082 119.914 -0.056 0.000 2.667 223 V HA 0.024 4.163 4.120 0.032 0.000 0.252 223 V C 1.006 177.087 176.094 -0.021 0.000 1.065 223 V CA 0.986 63.256 62.300 -0.049 0.000 1.083 223 V CB -0.313 31.491 31.823 -0.032 0.000 0.692 223 V HN 0.051 nan 8.190 nan 0.000 0.468 224 L N 1.008 122.220 121.223 -0.018 0.000 2.433 224 L HA 0.432 4.791 4.340 0.032 0.000 0.256 224 L C -1.813 175.050 176.870 -0.012 0.000 1.063 224 L CA -1.567 53.267 54.840 -0.010 0.000 0.922 224 L CB 1.912 43.965 42.059 -0.009 0.000 1.238 224 L HN 0.029 nan 8.230 nan 0.000 0.466 225 P HA -0.235 nan 4.420 nan 0.000 0.216 225 P C 1.340 178.636 177.300 -0.007 0.000 1.150 225 P CA 1.174 64.268 63.100 -0.011 0.000 0.843 225 P CB 0.174 31.869 31.700 -0.009 0.000 0.787 226 E N 0.119 120.315 120.200 -0.005 0.000 2.209 226 E HA -0.171 4.198 4.350 0.032 0.000 0.196 226 E C 1.521 178.121 176.600 -0.001 0.000 0.993 226 E CA 1.195 57.593 56.400 -0.003 0.000 0.819 226 E CB -1.146 28.552 29.700 -0.004 0.000 0.745 226 E HN 0.332 nan 8.360 nan 0.000 0.477 227 L N 1.075 122.296 121.223 -0.003 0.000 2.607 227 L HA 0.138 4.497 4.340 0.032 0.000 0.228 227 L C 0.755 177.624 176.870 -0.002 0.000 1.123 227 L CA -0.501 54.339 54.840 -0.000 0.000 0.890 227 L CB -0.389 41.669 42.059 -0.003 0.000 1.103 227 L HN -0.012 nan 8.230 nan 0.000 0.468 228 N N 1.028 119.725 118.700 -0.004 0.000 2.357 228 N HA 0.072 4.831 4.740 0.032 0.000 0.257 228 N C 1.298 176.807 175.510 -0.001 0.000 1.250 228 N CA 1.390 54.437 53.050 -0.005 0.000 0.862 228 N CB 0.525 39.008 38.487 -0.007 0.000 1.066 228 N HN 0.290 nan 8.380 nan 0.000 0.468 229 G N 2.756 111.555 108.800 -0.002 0.000 2.184 229 G HA2 -0.331 3.648 3.960 0.032 0.000 0.264 229 G HA3 -0.331 3.648 3.960 0.032 0.000 0.264 229 G C 0.729 175.633 174.900 0.007 0.000 0.975 229 G CA 0.770 45.871 45.100 0.001 0.000 0.642 229 G HN 0.664 nan 8.290 nan 0.000 0.536 230 K N -0.835 119.570 120.400 0.008 0.000 2.358 230 K HA 0.525 4.864 4.320 0.032 0.000 0.200 230 K C 0.428 177.037 176.600 0.015 0.000 1.030 230 K CA 0.126 56.422 56.287 0.015 0.000 1.097 230 K CB 0.642 33.152 32.500 0.017 0.000 0.862 230 K HN 0.361 nan 8.250 nan 0.000 0.534 231 L N -0.075 121.152 121.223 0.007 0.000 2.455 231 L HA 0.412 4.771 4.340 0.032 0.000 0.264 231 L C -0.503 176.366 176.870 -0.002 0.000 0.968 231 L CA -0.602 54.240 54.840 0.003 0.000 0.827 231 L CB 2.417 44.474 42.059 -0.003 0.000 1.317 231 L HN -0.154 nan 8.230 nan 0.000 0.407 232 T N 0.711 115.264 114.554 -0.002 0.000 2.671 232 T HA 0.889 5.258 4.350 0.032 0.000 0.300 232 T C -0.979 173.715 174.700 -0.011 0.000 1.238 232 T CA 0.108 62.202 62.100 -0.010 0.000 1.020 232 T CB 2.154 71.015 68.868 -0.012 0.000 1.503 232 T HN 0.898 nan 8.240 nan 0.000 0.497 233 G N -0.346 108.441 108.800 -0.022 0.000 2.489 233 G HA2 0.644 4.623 3.960 0.032 0.000 0.305 233 G HA3 0.644 4.623 3.960 0.032 0.000 0.305 233 G C -1.257 173.610 174.900 -0.056 0.000 1.311 233 G CA 0.141 45.226 45.100 -0.026 0.000 0.813 233 G HN 1.567 nan 8.290 nan 0.000 0.480 234 V N -3.711 116.155 119.914 -0.080 0.000 3.182 234 V HA 1.033 5.172 4.120 0.032 0.000 0.308 234 V C -0.239 175.732 176.094 -0.204 0.000 1.240 234 V CA -0.495 61.703 62.300 -0.169 0.000 1.063 234 V CB 1.277 32.953 31.823 -0.244 0.000 1.076 234 V HN 2.453 nan 8.190 nan 0.000 0.446 235 A N 0.599 123.221 122.820 -0.331 0.000 2.498 235 A HA 0.947 5.286 4.320 0.032 0.000 0.298 235 A C -1.593 175.684 177.584 -0.511 0.000 1.075 235 A CA -0.485 51.401 52.037 -0.253 0.000 0.714 235 A CB 1.636 20.582 19.000 -0.090 0.000 1.299 235 A HN 0.937 nan 8.150 nan 0.000 0.407 236 F N 1.112 121.091 119.950 0.049 0.000 2.449 236 F HA 0.539 5.069 4.527 0.005 0.000 0.342 236 F C 0.726 176.566 175.800 0.067 0.000 1.127 236 F CA -0.337 57.689 58.000 0.044 0.000 0.975 236 F CB 2.020 41.040 39.000 0.033 0.000 1.146 236 F HN 0.537 nan 8.300 nan 0.000 0.444 237 R N 2.378 123.001 120.500 0.204 0.000 2.410 237 R HA 0.772 5.131 4.340 0.032 0.000 0.288 237 R C -0.900 175.491 176.300 0.151 0.000 1.051 237 R CA -0.894 55.305 56.100 0.165 0.000 1.021 237 R CB 1.424 31.788 30.300 0.108 0.000 1.032 237 R HN 0.517 nan 8.270 nan 0.000 0.481 238 V N -1.036 118.952 119.914 0.124 0.000 3.007 238 V HA 0.491 4.630 4.120 0.032 0.000 0.311 238 V C -2.533 173.601 176.094 0.068 0.000 1.120 238 V CA -2.769 59.585 62.300 0.089 0.000 0.980 238 V CB 2.084 33.954 31.823 0.078 0.000 1.033 238 V HN 0.674 nan 8.190 nan 0.000 0.429 239 P HA 0.335 nan 4.420 nan 0.000 0.252 239 P C -0.832 176.486 177.300 0.030 0.000 1.694 239 P CA 0.399 63.522 63.100 0.038 0.000 1.163 239 P CB -0.314 31.403 31.700 0.029 0.000 1.934 240 I N 0.983 121.572 120.570 0.031 0.000 2.686 240 I HA 0.246 4.435 4.170 0.032 0.000 0.295 240 I C 1.639 177.762 176.117 0.010 0.000 1.114 240 I CA -0.667 60.644 61.300 0.019 0.000 1.038 240 I CB 1.855 39.870 38.000 0.026 0.000 1.238 240 I HN 0.149 nan 8.210 nan 0.000 0.420 241 G N 3.378 112.174 108.800 -0.008 0.000 2.434 241 G HA2 -0.030 3.949 3.960 0.032 0.000 0.214 241 G HA3 -0.030 3.949 3.960 0.032 0.000 0.214 241 G C 0.642 175.533 174.900 -0.014 0.000 1.202 241 G CA 1.090 46.179 45.100 -0.017 0.000 0.788 241 G HN 0.557 nan 8.290 nan 0.000 0.539 242 T N -2.560 111.977 114.554 -0.028 0.000 2.731 242 T HA 0.452 4.821 4.350 0.032 0.000 0.300 242 T C -1.596 173.089 174.700 -0.025 0.000 1.283 242 T CA 0.353 62.442 62.100 -0.018 0.000 1.005 242 T CB 1.259 70.138 68.868 0.019 0.000 1.420 242 T HN 0.969 nan 8.240 nan 0.000 0.503 243 V N 1.420 121.307 119.914 -0.044 0.000 3.379 243 V HA -0.038 4.101 4.120 0.032 0.000 0.484 243 V C -0.216 175.793 176.094 -0.142 0.000 0.682 243 V CA 0.148 62.429 62.300 -0.031 0.000 2.029 243 V CB -1.600 30.292 31.823 0.115 0.000 2.475 243 V HN 1.026 nan 8.190 nan 0.000 0.502 244 S N 2.776 118.213 115.700 -0.439 0.000 2.638 244 S HA 0.900 5.389 4.470 0.032 0.000 0.302 244 S C -0.461 173.930 174.600 -0.348 0.000 1.096 244 S CA -0.388 57.456 58.200 -0.593 0.000 0.953 244 S CB 2.591 65.022 63.200 -1.281 0.000 1.107 244 S HN 1.446 nan 8.310 nan 0.000 0.503 245 V N 1.847 121.646 119.914 -0.192 0.000 2.709 245 V HA 0.644 4.783 4.120 0.032 0.000 0.308 245 V C -1.248 174.832 176.094 -0.023 0.000 1.062 245 V CA -0.491 61.645 62.300 -0.274 0.000 0.901 245 V CB 1.876 33.129 31.823 -0.950 0.000 1.003 245 V HN 0.680 nan 8.190 nan 0.000 0.425 246 V N 5.347 125.265 119.914 0.007 0.000 2.427 246 V HA 0.457 4.596 4.120 0.032 0.000 0.286 246 V C -0.501 175.550 176.094 -0.072 0.000 1.034 246 V CA -0.371 61.933 62.300 0.006 0.000 0.893 246 V CB 1.801 33.614 31.823 -0.016 0.000 0.982 246 V HN 1.022 nan 8.190 nan 0.000 0.452 247 D N 4.552 124.930 120.400 -0.036 0.000 2.414 247 D HA 0.380 5.039 4.640 0.032 0.000 0.232 247 D C -0.873 175.423 176.300 -0.007 0.000 1.070 247 D CA -0.432 53.549 54.000 -0.032 0.000 0.839 247 D CB 1.514 42.297 40.800 -0.029 0.000 1.079 247 D HN 0.343 nan 8.370 nan 0.000 0.521 248 L N 5.204 126.427 121.223 0.000 0.000 2.262 248 L HA 0.450 4.809 4.340 0.032 0.000 0.288 248 L C -1.276 175.580 176.870 -0.024 0.000 1.035 248 L CA -0.677 54.160 54.840 -0.005 0.000 0.820 248 L CB 1.306 43.366 42.059 0.003 0.000 1.204 248 L HN 0.322 nan 8.230 nan 0.000 0.424 249 V N 5.555 125.432 119.914 -0.062 0.000 2.368 249 V HA 0.337 4.476 4.120 0.032 0.000 0.266 249 V C 0.118 176.110 176.094 -0.171 0.000 1.045 249 V CA -0.332 61.865 62.300 -0.171 0.000 0.899 249 V CB 0.316 32.023 31.823 -0.192 0.000 1.006 249 V HN 0.990 nan 8.190 nan 0.000 0.470 250 C N 4.050 123.244 119.300 -0.178 0.000 2.707 250 C HA 0.871 5.350 4.460 0.032 0.000 0.313 250 C C -0.325 174.656 174.990 -0.015 0.000 1.209 250 C CA -1.335 57.644 59.018 -0.064 0.000 1.635 250 C CB 1.506 29.243 27.740 -0.005 0.000 2.206 250 C HN 0.910 nan 8.230 nan 0.000 0.485 251 R N 1.811 122.389 120.500 0.130 0.000 2.445 251 R HA 0.820 5.179 4.340 0.032 0.000 0.308 251 R C -1.234 175.183 176.300 0.196 0.000 0.961 251 R CA -0.515 55.752 56.100 0.280 0.000 0.862 251 R CB 0.768 31.284 30.300 0.361 0.000 1.144 251 R HN 0.912 nan 8.270 nan 0.000 0.447 252 L N 3.577 124.931 121.223 0.218 0.000 2.313 252 L HA 0.358 4.717 4.340 0.032 0.000 0.268 252 L C 1.277 178.238 176.870 0.152 0.000 1.010 252 L CA -0.701 54.236 54.840 0.162 0.000 0.814 252 L CB 2.079 44.215 42.059 0.128 0.000 1.304 252 L HN 0.770 nan 8.230 nan 0.000 0.441 253 Q N 0.349 120.229 119.800 0.133 0.000 2.200 253 Q HA 0.128 4.487 4.340 0.032 0.000 0.197 253 Q C 0.003 176.077 176.000 0.123 0.000 0.953 253 Q CA 0.328 56.198 55.803 0.111 0.000 0.851 253 Q CB 0.116 28.904 28.738 0.083 0.000 0.938 253 Q HN 0.413 nan 8.270 nan 0.000 0.488 254 K N 3.355 123.849 120.400 0.157 0.000 2.349 254 K HA 0.266 4.605 4.320 0.032 0.000 0.288 254 K C -2.330 174.398 176.600 0.214 0.000 1.058 254 K CA -1.996 54.401 56.287 0.182 0.000 0.953 254 K CB 0.839 33.465 32.500 0.210 0.000 0.997 254 K HN 0.218 nan 8.250 nan 0.000 0.477 255 P HA 0.103 nan 4.420 nan 0.000 0.272 255 P C -1.220 176.177 177.300 0.162 0.000 1.223 255 P CA -0.322 62.876 63.100 0.163 0.000 0.784 255 P CB 1.248 33.023 31.700 0.126 0.000 0.923 256 A N 1.856 124.767 122.820 0.152 0.000 2.587 256 A HA 0.576 4.915 4.320 0.032 0.000 0.293 256 A C -0.695 177.037 177.584 0.247 0.000 1.087 256 A CA -0.750 51.339 52.037 0.086 0.000 0.692 256 A CB 1.355 20.110 19.000 -0.409 0.000 1.291 256 A HN 0.319 nan 8.150 nan 0.000 0.407 257 K N 0.397 120.904 120.400 0.180 0.000 2.126 257 K HA 0.187 4.526 4.320 0.032 0.000 0.257 257 K C 0.532 177.303 176.600 0.285 0.000 1.007 257 K CA -0.288 56.139 56.287 0.232 0.000 0.928 257 K CB 0.639 33.238 32.500 0.164 0.000 1.013 257 K HN 0.779 nan 8.250 nan 0.000 0.473 258 Y N 2.227 122.695 120.300 0.280 0.000 2.165 258 Y HA -0.292 4.276 4.550 0.031 0.000 0.286 258 Y C 1.551 177.551 175.900 0.167 0.000 1.155 258 Y CA 2.089 60.361 58.100 0.287 0.000 1.164 258 Y CB 0.223 38.833 38.460 0.250 0.000 0.978 258 Y HN 0.666 nan 8.280 nan 0.000 0.513 259 E N 0.391 120.736 120.200 0.241 0.000 2.085 259 E HA -0.209 4.160 4.350 0.032 0.000 0.194 259 E C 2.021 178.657 176.600 0.060 0.000 0.994 259 E CA 1.879 58.374 56.400 0.158 0.000 0.801 259 E CB -0.329 29.474 29.700 0.171 0.000 0.743 259 E HN 0.629 nan 8.360 nan 0.000 0.453 260 E N 0.085 120.317 120.200 0.054 0.000 2.072 260 E HA -0.127 4.242 4.350 0.032 0.000 0.191 260 E C 2.105 178.726 176.600 0.036 0.000 0.985 260 E CA 1.161 57.599 56.400 0.064 0.000 0.801 260 E CB -0.042 29.731 29.700 0.122 0.000 0.750 260 E HN 0.063 nan 8.360 nan 0.000 0.452 261 V N 1.472 121.285 119.914 -0.168 0.000 2.343 261 V HA -0.294 3.844 4.120 0.032 0.000 0.247 261 V C 2.324 178.249 176.094 -0.280 0.000 1.051 261 V CA 1.877 63.983 62.300 -0.324 0.000 1.036 261 V CB -0.723 30.630 31.823 -0.783 0.000 0.654 261 V HN 0.323 nan 8.190 nan 0.000 0.451 262 A N -0.183 122.479 122.820 -0.263 0.000 1.877 262 A HA -0.209 4.130 4.320 0.032 0.000 0.216 262 A C 2.172 179.746 177.584 -0.017 0.000 1.186 262 A CA 2.106 54.112 52.037 -0.052 0.000 0.620 262 A CB -0.642 18.476 19.000 0.197 0.000 0.822 262 A HN 0.451 nan 8.150 nan 0.000 0.443 263 L N -0.168 121.037 121.223 -0.031 0.000 2.079 263 L HA -0.173 4.186 4.340 0.032 0.000 0.210 263 L C 2.263 179.061 176.870 -0.120 0.000 1.081 263 L CA 2.716 57.505 54.840 -0.085 0.000 0.752 263 L CB -0.517 41.524 42.059 -0.030 0.000 0.896 263 L HN 0.488 nan 8.230 nan 0.000 0.433 264 E N -0.146 120.005 120.200 -0.081 0.000 2.110 264 E HA -0.191 4.178 4.350 0.032 0.000 0.193 264 E C 2.063 178.579 176.600 -0.140 0.000 0.988 264 E CA 1.708 58.051 56.400 -0.095 0.000 0.804 264 E CB -0.335 29.345 29.700 -0.033 0.000 0.745 264 E HN 0.635 nan 8.360 nan 0.000 0.458 265 I N 0.249 120.704 120.570 -0.192 0.000 2.315 265 I HA -0.210 3.979 4.170 0.032 0.000 0.248 265 I C 2.537 178.567 176.117 -0.145 0.000 1.117 265 I CA 0.982 62.156 61.300 -0.209 0.000 1.404 265 I CB -0.274 37.459 38.000 -0.444 0.000 1.071 265 I HN 0.086 nan 8.210 nan 0.000 0.419 266 K N 1.921 122.150 120.400 -0.284 0.000 2.032 266 K HA -0.259 4.080 4.320 0.032 0.000 0.209 266 K C 2.218 178.676 176.600 -0.237 0.000 1.048 266 K CA 2.085 58.076 56.287 -0.494 0.000 0.927 266 K CB -0.062 31.932 32.500 -0.844 0.000 0.712 266 K HN 0.341 nan 8.250 nan 0.000 0.441 267 K N -0.194 120.098 120.400 -0.180 0.000 2.097 267 K HA -0.042 4.297 4.320 0.032 0.000 0.205 267 K C 1.996 178.547 176.600 -0.082 0.000 1.050 267 K CA 1.273 57.491 56.287 -0.115 0.000 0.938 267 K CB -0.244 32.196 32.500 -0.100 0.000 0.718 267 K HN 0.096 nan 8.250 nan 0.000 0.442 268 A N 1.725 124.496 122.820 -0.082 0.000 1.883 268 A HA -0.061 4.278 4.320 0.032 0.000 0.217 268 A C 2.525 180.093 177.584 -0.027 0.000 1.186 268 A CA 1.877 53.881 52.037 -0.055 0.000 0.624 268 A CB -0.978 17.985 19.000 -0.062 0.000 0.822 268 A HN 0.530 nan 8.150 nan 0.000 0.444 269 A N -0.401 122.409 122.820 -0.017 0.000 1.969 269 A HA -0.115 4.224 4.320 0.032 0.000 0.218 269 A C 1.771 179.369 177.584 0.024 0.000 1.169 269 A CA 1.553 53.609 52.037 0.031 0.000 0.635 269 A CB -0.375 18.684 19.000 0.098 0.000 0.810 269 A HN 0.645 nan 8.150 nan 0.000 0.445 270 E N -1.078 119.118 120.200 -0.007 0.000 2.474 270 E HA 0.230 4.599 4.350 0.032 0.000 0.195 270 E C 1.210 177.805 176.600 -0.008 0.000 1.039 270 E CA 0.164 56.562 56.400 -0.003 0.000 0.881 270 E CB 0.362 30.050 29.700 -0.021 0.000 0.970 270 E HN 0.569 nan 8.360 nan 0.000 0.486 271 G N 1.115 109.907 108.800 -0.013 0.000 3.054 271 G HA2 0.077 4.056 3.960 0.032 0.000 0.201 271 G HA3 0.077 4.056 3.960 0.032 0.000 0.201 271 G C -1.623 173.273 174.900 -0.006 0.000 1.694 271 G CA -0.388 44.704 45.100 -0.013 0.000 0.742 271 G HN -0.124 nan 8.290 nan 0.000 0.790 272 P HA -0.039 nan 4.420 nan 0.000 0.216 272 P C 1.384 178.691 177.300 0.011 0.000 1.157 272 P CA 1.128 64.229 63.100 0.001 0.000 0.880 272 P CB 0.031 31.726 31.700 -0.008 0.000 0.791 273 L N -1.572 119.654 121.223 0.004 0.000 2.728 273 L HA 0.161 4.519 4.340 0.032 0.000 0.235 273 L C 1.063 177.940 176.870 0.011 0.000 1.197 273 L CA -0.448 54.397 54.840 0.007 0.000 0.992 273 L CB -0.483 41.578 42.059 0.002 0.000 1.263 273 L HN -0.060 nan 8.230 nan 0.000 0.484 274 K N 0.666 121.074 120.400 0.013 0.000 2.489 274 K HA 0.158 4.497 4.320 0.032 0.000 0.278 274 K C 1.278 177.886 176.600 0.014 0.000 1.000 274 K CA 1.089 57.388 56.287 0.020 0.000 1.012 274 K CB 0.408 32.918 32.500 0.018 0.000 0.903 274 K HN 0.256 nan 8.250 nan 0.000 0.485 275 G N 3.609 112.423 108.800 0.024 0.000 2.253 275 G HA2 -0.242 3.737 3.960 0.032 0.000 0.251 275 G HA3 -0.242 3.737 3.960 0.032 0.000 0.251 275 G C 0.605 175.505 174.900 0.000 0.000 0.998 275 G CA 0.291 45.398 45.100 0.012 0.000 0.621 275 G HN 0.537 nan 8.290 nan 0.000 0.524 276 I N -0.626 119.944 120.570 -0.001 0.000 3.132 276 I HA 0.415 4.604 4.170 0.032 0.000 0.255 276 I C 0.975 177.103 176.117 0.019 0.000 1.118 276 I CA 0.384 61.677 61.300 -0.012 0.000 1.463 276 I CB -0.654 37.327 38.000 -0.032 0.000 1.356 276 I HN 0.248 nan 8.210 nan 0.000 0.463 277 L N 1.251 122.493 121.223 0.032 0.000 2.307 277 L HA 0.745 5.104 4.340 0.032 0.000 0.284 277 L C -0.045 176.884 176.870 0.099 0.000 1.023 277 L CA -0.033 54.843 54.840 0.059 0.000 0.810 277 L CB 1.292 43.376 42.059 0.042 0.000 1.231 277 L HN 0.129 nan 8.230 nan 0.000 0.423 278 G N 2.934 111.819 108.800 0.143 0.000 2.685 278 G HA2 0.520 4.499 3.960 0.032 0.000 0.298 278 G HA3 0.520 4.499 3.960 0.032 0.000 0.298 278 G C -2.237 172.847 174.900 0.306 0.000 1.277 278 G CA -0.432 44.788 45.100 0.199 0.000 0.986 278 G HN 0.608 nan 8.290 nan 0.000 0.487 279 Y N -0.551 119.857 120.300 0.180 0.000 2.504 279 Y HA 0.674 5.243 4.550 0.032 0.000 0.344 279 Y C -0.585 175.441 175.900 0.211 0.000 1.023 279 Y CA -0.646 57.595 58.100 0.234 0.000 1.020 279 Y CB 2.695 41.273 38.460 0.195 0.000 1.282 279 Y HN 0.763 nan 8.280 nan 0.000 0.454 280 T N 4.140 118.511 114.554 -0.306 0.000 2.982 280 T HA 0.308 4.677 4.350 0.032 0.000 0.321 280 T C -0.645 173.839 174.700 -0.360 0.000 1.229 280 T CA -0.486 61.512 62.100 -0.169 0.000 1.044 280 T CB 1.450 70.358 68.868 0.066 0.000 1.184 280 T HN 0.859 nan 8.240 nan 0.000 0.477 281 E N 1.723 121.835 120.200 -0.147 0.000 2.501 281 E HA 0.167 4.535 4.350 0.032 0.000 0.201 281 E C -0.563 176.031 176.600 -0.010 0.000 1.016 281 E CA -0.348 56.012 56.400 -0.067 0.000 0.920 281 E CB 0.488 30.223 29.700 0.059 0.000 1.023 281 E HN 0.523 nan 8.360 nan 0.000 0.474 282 D N 1.688 122.084 120.400 -0.008 0.000 2.344 282 D HA 0.029 4.688 4.640 0.032 0.000 0.244 282 D C 0.337 176.632 176.300 -0.008 0.000 1.134 282 D CA 0.053 54.049 54.000 -0.007 0.000 0.930 282 D CB 0.736 41.523 40.800 -0.022 0.000 1.175 282 D HN -0.098 nan 8.370 nan 0.000 0.437 283 E N 0.932 121.122 120.200 -0.017 0.000 2.148 283 E HA 0.105 4.474 4.350 0.032 0.000 0.308 283 E C 0.010 176.588 176.600 -0.037 0.000 1.278 283 E CA -0.178 56.216 56.400 -0.010 0.000 1.368 283 E CB -0.430 29.262 29.700 -0.014 0.000 1.229 283 E HN 0.227 nan 8.360 nan 0.000 0.494 284 V N -0.946 118.947 119.914 -0.035 0.000 3.036 284 V HA 0.593 4.732 4.120 0.032 0.000 0.308 284 V C 0.604 176.604 176.094 -0.156 0.000 1.070 284 V CA -0.827 61.374 62.300 -0.166 0.000 1.056 284 V CB 1.408 33.081 31.823 -0.250 0.000 1.084 284 V HN 0.125 nan 8.190 nan 0.000 0.471 285 V N -0.503 119.202 119.914 -0.348 0.000 3.167 285 V HA 0.634 4.773 4.120 0.032 0.000 0.310 285 V C 1.297 177.005 176.094 -0.644 0.000 1.207 285 V CA 0.063 62.170 62.300 -0.321 0.000 1.059 285 V CB 0.898 32.637 31.823 -0.141 0.000 1.079 285 V HN 1.293 nan 8.190 nan 0.000 0.446 286 S N -0.432 114.963 115.700 -0.507 0.000 2.374 286 S HA -0.239 4.250 4.470 0.032 0.000 0.227 286 S C 1.503 175.950 174.600 -0.255 0.000 1.037 286 S CA 1.887 59.840 58.200 -0.411 0.000 1.024 286 S CB -0.720 62.524 63.200 0.074 0.000 0.861 286 S HN 0.838 nan 8.310 nan 0.000 0.456 287 Q N 1.109 120.775 119.800 -0.223 0.000 2.437 287 Q HA -0.027 4.332 4.340 0.032 0.000 0.210 287 Q C 0.968 176.799 176.000 -0.282 0.000 0.972 287 Q CA 0.896 56.584 55.803 -0.190 0.000 0.903 287 Q CB -0.505 28.142 28.738 -0.152 0.000 0.967 287 Q HN 0.657 nan 8.270 nan 0.000 0.486 288 D N -0.710 119.394 120.400 -0.494 0.000 2.348 288 D HA -0.067 4.591 4.640 0.032 0.000 0.216 288 D C 0.407 176.196 176.300 -0.852 0.000 0.970 288 D CA 0.594 54.169 54.000 -0.710 0.000 0.889 288 D CB 0.001 40.231 40.800 -0.949 0.000 0.912 288 D HN 0.248 nan 8.370 nan 0.000 0.524 289 F N -0.040 119.791 119.950 -0.198 0.000 2.683 289 F HA 0.159 4.705 4.527 0.032 0.000 0.306 289 F C 0.553 176.352 175.800 -0.002 0.000 1.102 289 F CA -0.518 57.431 58.000 -0.085 0.000 1.244 289 F CB 0.209 39.159 39.000 -0.085 0.000 1.029 289 F HN -0.350 nan 8.300 nan 0.000 0.545 290 V N 1.399 121.348 119.914 0.058 0.000 2.458 290 V HA -0.074 4.065 4.120 0.032 0.000 0.287 290 V C 0.754 176.935 176.094 0.145 0.000 1.009 290 V CA 0.870 63.209 62.300 0.066 0.000 1.091 290 V CB -0.401 31.387 31.823 -0.058 0.000 0.960 290 V HN 0.658 nan 8.190 nan 0.000 0.476 291 H N 1.050 120.151 119.070 0.053 0.000 3.132 291 H HA -0.152 4.423 4.556 0.031 0.000 0.237 291 H C 0.548 175.918 175.328 0.069 0.000 1.189 291 H CA 1.034 56.968 56.048 -0.192 0.000 1.129 291 H CB -1.007 28.554 29.762 -0.336 0.000 1.225 291 H HN 0.811 nan 8.280 nan 0.000 0.323 292 D N 0.456 121.027 120.400 0.285 0.000 2.351 292 D HA 0.048 4.707 4.640 0.032 0.000 0.251 292 D C 1.035 177.587 176.300 0.420 0.000 1.137 292 D CA 0.318 54.515 54.000 0.329 0.000 0.879 292 D CB 0.476 41.502 40.800 0.378 0.000 1.181 292 D HN 0.628 nan 8.370 nan 0.000 0.448 293 N N 2.771 121.675 118.700 0.339 0.000 2.270 293 N HA -0.003 4.756 4.740 0.032 0.000 0.198 293 N C 0.138 175.691 175.510 0.071 0.000 1.117 293 N CA -0.179 52.976 53.050 0.175 0.000 0.845 293 N CB 0.122 38.654 38.487 0.075 0.000 0.980 293 N HN 0.186 nan 8.380 nan 0.000 0.486 294 R N -0.351 120.224 120.500 0.125 0.000 2.531 294 R HA 0.290 4.649 4.340 0.032 0.000 0.273 294 R C 0.561 176.916 176.300 0.092 0.000 1.070 294 R CA -0.225 55.927 56.100 0.087 0.000 1.112 294 R CB 0.702 31.066 30.300 0.107 0.000 1.049 294 R HN 0.067 nan 8.270 nan 0.000 0.508 295 S N -0.194 115.537 115.700 0.053 0.000 2.436 295 S HA -0.026 4.463 4.470 0.032 0.000 0.228 295 S C 0.402 175.039 174.600 0.062 0.000 1.014 295 S CA 0.648 58.880 58.200 0.054 0.000 0.950 295 S CB 0.254 63.452 63.200 -0.002 0.000 0.784 295 S HN 0.534 nan 8.310 nan 0.000 0.504 296 S N 0.023 115.760 115.700 0.061 0.000 2.592 296 S HA 0.567 5.056 4.470 0.032 0.000 0.275 296 S C -1.839 172.807 174.600 0.077 0.000 1.169 296 S CA -0.650 57.582 58.200 0.053 0.000 0.958 296 S CB 0.532 63.739 63.200 0.013 0.000 1.095 296 S HN 0.123 nan 8.310 nan 0.000 0.471 297 I N 4.932 125.536 120.570 0.056 0.000 2.420 297 I HA 0.402 4.591 4.170 0.032 0.000 0.282 297 I C -0.426 175.772 176.117 0.135 0.000 1.019 297 I CA -0.399 60.935 61.300 0.056 0.000 1.130 297 I CB 1.135 39.044 38.000 -0.153 0.000 1.262 297 I HN 0.616 nan 8.210 nan 0.000 0.454 298 F N 5.976 125.955 119.950 0.049 0.000 2.543 298 F HA 0.191 4.736 4.527 0.031 0.000 0.375 298 F C 0.530 176.341 175.800 0.019 0.000 1.075 298 F CA 0.019 58.041 58.000 0.035 0.000 1.225 298 F CB 0.391 39.433 39.000 0.069 0.000 1.099 298 F HN 0.446 nan 8.300 nan 0.000 0.561 299 D N 7.703 127.756 120.400 -0.577 0.000 2.454 299 D HA 0.053 4.711 4.640 0.032 0.000 0.225 299 D C 0.954 176.785 176.300 -0.781 0.000 1.081 299 D CA -0.293 53.473 54.000 -0.389 0.000 0.864 299 D CB 0.847 41.666 40.800 0.033 0.000 1.040 299 D HN 0.698 nan 8.370 nan 0.000 0.517 300 M N 3.710 122.895 119.600 -0.691 0.000 2.099 300 M HA -0.108 4.391 4.480 0.032 0.000 0.262 300 M C 1.018 177.293 176.300 -0.042 0.000 1.067 300 M CA 1.466 56.521 55.300 -0.409 0.000 1.124 300 M CB 0.015 32.546 32.600 -0.116 0.000 1.353 300 M HN 0.264 nan 8.290 nan 0.000 0.410 301 K N -0.415 119.952 120.400 -0.056 0.000 2.432 301 K HA 0.057 4.396 4.320 0.032 0.000 0.196 301 K C 1.715 178.289 176.600 -0.044 0.000 1.038 301 K CA 0.719 56.998 56.287 -0.013 0.000 0.986 301 K CB 0.034 32.534 32.500 -0.000 0.000 0.782 301 K HN 0.380 nan 8.250 nan 0.000 0.485 302 A N 1.337 124.122 122.820 -0.058 0.000 2.030 302 A HA 0.118 4.457 4.320 0.032 0.000 0.215 302 A C 1.288 178.831 177.584 -0.068 0.000 1.164 302 A CA 0.628 52.636 52.037 -0.047 0.000 0.697 302 A CB -0.151 18.837 19.000 -0.019 0.000 0.827 302 A HN 0.286 nan 8.150 nan 0.000 0.457 303 G N -0.673 108.102 108.800 -0.042 0.000 2.580 303 G HA2 0.557 4.536 3.960 0.032 0.000 0.278 303 G HA3 0.557 4.536 3.960 0.032 0.000 0.278 303 G C -0.287 174.487 174.900 -0.210 0.000 1.212 303 G CA 0.186 45.315 45.100 0.048 0.000 0.939 303 G HN 1.041 nan 8.290 nan 0.000 0.513 304 L N -3.558 117.575 121.223 -0.150 0.000 2.999 304 L HA 0.852 5.211 4.340 0.032 0.000 0.274 304 L C -0.953 175.891 176.870 -0.042 0.000 1.044 304 L CA -1.378 53.211 54.840 -0.418 0.000 0.943 304 L CB 1.376 43.261 42.059 -0.289 0.000 1.522 304 L HN 0.890 nan 8.230 nan 0.000 0.400 305 A N 0.528 123.290 122.820 -0.096 0.000 2.337 305 A HA 0.664 5.003 4.320 0.032 0.000 0.329 305 A C 0.025 177.498 177.584 -0.186 0.000 1.146 305 A CA -0.472 51.432 52.037 -0.220 0.000 0.800 305 A CB 1.702 20.511 19.000 -0.318 0.000 1.220 305 A HN 0.837 nan 8.150 nan 0.000 0.472 306 L N 1.661 122.783 121.223 -0.169 0.000 2.145 306 L HA 0.230 4.589 4.340 0.032 0.000 0.201 306 L C 0.608 177.427 176.870 -0.086 0.000 1.075 306 L CA 2.160 56.974 54.840 -0.044 0.000 0.773 306 L CB -0.516 41.624 42.059 0.135 0.000 0.936 306 L HN 0.964 nan 8.230 nan 0.000 0.451 307 N N -3.484 115.129 118.700 -0.144 0.000 3.387 307 N HA 0.205 4.964 4.740 0.032 0.000 0.322 307 N C -0.154 175.216 175.510 -0.233 0.000 1.588 307 N CA -0.300 52.672 53.050 -0.130 0.000 0.778 307 N CB -0.301 38.145 38.487 -0.070 0.000 1.883 307 N HN -0.231 nan 8.380 nan 0.000 0.628 308 D N -1.571 118.775 120.400 -0.090 0.000 2.363 308 D HA 0.098 4.757 4.640 0.032 0.000 0.226 308 D C -0.231 176.139 176.300 0.116 0.000 1.020 308 D CA 0.860 54.863 54.000 0.005 0.000 0.892 308 D CB -0.410 40.431 40.800 0.069 0.000 0.900 308 D HN 0.518 nan 8.370 nan 0.000 0.531 309 N N -1.113 117.623 118.700 0.061 0.000 2.194 309 N HA 0.136 4.895 4.740 0.032 0.000 0.231 309 N C -0.969 174.720 175.510 0.297 0.000 1.247 309 N CA -0.223 52.963 53.050 0.227 0.000 0.884 309 N CB 1.097 39.679 38.487 0.159 0.000 1.146 309 N HN -0.102 nan 8.380 nan 0.000 0.516 310 F N 0.939 120.754 119.950 -0.226 0.000 2.617 310 F HA 0.486 5.029 4.527 0.027 0.000 0.325 310 F C -1.663 173.898 175.800 -0.398 0.000 1.179 310 F CA -1.091 56.818 58.000 -0.153 0.000 0.965 310 F CB 0.652 39.577 39.000 -0.127 0.000 1.232 310 F HN -0.235 nan 8.300 nan 0.000 0.461 311 F N 3.798 123.585 119.950 -0.272 0.000 2.588 311 F HA 0.502 5.048 4.527 0.031 0.000 0.314 311 F C -0.503 175.176 175.800 -0.202 0.000 1.069 311 F CA -1.028 56.891 58.000 -0.134 0.000 0.931 311 F CB 2.245 41.215 39.000 -0.050 0.000 1.260 311 F HN 0.201 nan 8.300 nan 0.000 0.465 312 K N 3.549 124.023 120.400 0.123 0.000 2.394 312 K HA 0.660 4.999 4.320 0.032 0.000 0.260 312 K C -1.843 174.885 176.600 0.213 0.000 0.967 312 K CA -0.357 55.976 56.287 0.077 0.000 0.855 312 K CB 0.780 33.284 32.500 0.006 0.000 1.101 312 K HN 0.673 nan 8.250 nan 0.000 0.433 313 L N 4.616 125.949 121.223 0.183 0.000 2.333 313 L HA 0.477 4.836 4.340 0.032 0.000 0.280 313 L C -0.712 176.254 176.870 0.160 0.000 1.004 313 L CA -1.239 53.776 54.840 0.290 0.000 0.820 313 L CB 1.883 44.105 42.059 0.272 0.000 1.247 313 L HN 0.275 nan 8.230 nan 0.000 0.416 314 V N 1.933 121.892 119.914 0.076 0.000 2.435 314 V HA 0.553 4.692 4.120 0.032 0.000 0.290 314 V C -0.067 175.946 176.094 -0.134 0.000 1.030 314 V CA -0.301 61.931 62.300 -0.112 0.000 0.881 314 V CB 1.708 33.402 31.823 -0.215 0.000 0.983 314 V HN 0.786 nan 8.190 nan 0.000 0.445 315 S N 3.545 119.148 115.700 -0.163 0.000 2.548 315 S HA 0.679 5.168 4.470 0.032 0.000 0.276 315 S C -1.532 172.969 174.600 -0.165 0.000 1.129 315 S CA -0.573 57.575 58.200 -0.086 0.000 0.931 315 S CB 0.913 64.150 63.200 0.062 0.000 1.068 315 S HN 0.560 nan 8.310 nan 0.000 0.480 316 W N 3.607 124.843 121.300 -0.107 0.000 2.436 316 W HA 0.672 5.353 4.660 0.035 0.000 0.347 316 W C -0.703 175.823 176.519 0.012 0.000 1.136 316 W CA -0.375 56.877 57.345 -0.156 0.000 1.286 316 W CB 0.982 30.012 29.460 -0.717 0.000 1.253 316 W HN 0.654 nan 8.180 nan 0.000 0.617 317 Y N -0.710 119.657 120.300 0.111 0.000 2.480 317 Y HA 0.273 4.840 4.550 0.029 0.000 0.329 317 Y C -1.015 174.973 175.900 0.146 0.000 1.127 317 Y CA -2.436 55.715 58.100 0.085 0.000 1.037 317 Y CB 0.448 38.952 38.460 0.073 0.000 1.320 317 Y HN 0.321 nan 8.280 nan 0.000 0.446 318 D N 3.858 124.394 120.400 0.227 0.000 2.383 318 D HA 0.019 4.678 4.640 0.032 0.000 0.245 318 D C 0.821 177.253 176.300 0.219 0.000 1.263 318 D CA 0.221 54.343 54.000 0.203 0.000 0.936 318 D CB 0.415 41.411 40.800 0.328 0.000 1.053 318 D HN 0.809 nan 8.370 nan 0.000 0.507 319 N N 3.145 121.875 118.700 0.051 0.000 2.348 319 N HA -0.208 4.551 4.740 0.032 0.000 0.185 319 N C 0.856 176.505 175.510 0.231 0.000 1.019 319 N CA 1.006 54.150 53.050 0.156 0.000 0.880 319 N CB 0.118 38.585 38.487 -0.033 0.000 0.965 319 N HN 0.554 nan 8.380 nan 0.000 0.437 320 E N -0.281 120.071 120.200 0.254 0.000 2.065 320 E HA 0.003 4.372 4.350 0.032 0.000 0.191 320 E C 1.645 178.435 176.600 0.316 0.000 0.960 320 E CA 0.186 56.762 56.400 0.292 0.000 0.824 320 E CB -0.165 29.759 29.700 0.373 0.000 0.793 320 E HN 0.379 nan 8.360 nan 0.000 0.459 321 W N 1.398 122.762 121.300 0.107 0.000 2.443 321 W HA -0.016 4.663 4.660 0.031 0.000 0.296 321 W C 1.897 178.425 176.519 0.016 0.000 1.202 321 W CA 1.349 58.680 57.345 -0.024 0.000 1.312 321 W CB -0.014 29.389 29.460 -0.096 0.000 1.120 321 W HN 0.111 nan 8.180 nan 0.000 0.536 322 G N 0.175 109.072 108.800 0.162 0.000 2.511 322 G HA2 -0.412 3.567 3.960 0.032 0.000 0.216 322 G HA3 -0.412 3.567 3.960 0.032 0.000 0.216 322 G C 1.277 176.173 174.900 -0.007 0.000 1.218 322 G CA 1.351 46.488 45.100 0.061 0.000 0.788 322 G HN 0.371 nan 8.290 nan 0.000 0.560 323 Y N 1.832 122.136 120.300 0.007 0.000 2.151 323 Y HA -0.195 4.375 4.550 0.033 0.000 0.284 323 Y C 3.225 179.069 175.900 -0.093 0.000 1.166 323 Y CA 1.960 60.053 58.100 -0.012 0.000 1.163 323 Y CB -0.182 38.316 38.460 0.064 0.000 0.974 323 Y HN 0.231 nan 8.280 nan 0.000 0.511 324 S N 0.284 115.974 115.700 -0.016 0.000 2.368 324 S HA -0.208 4.281 4.470 0.032 0.000 0.225 324 S C 1.744 176.138 174.600 -0.344 0.000 1.030 324 S CA 1.387 59.491 58.200 -0.159 0.000 0.999 324 S CB -0.394 62.684 63.200 -0.204 0.000 0.844 324 S HN 0.587 nan 8.310 nan 0.000 0.459 325 N N 0.780 119.187 118.700 -0.488 0.000 2.244 325 N HA -0.016 4.743 4.740 0.032 0.000 0.183 325 N C 1.715 177.027 175.510 -0.331 0.000 1.016 325 N CA 0.638 53.422 53.050 -0.444 0.000 0.866 325 N CB -0.112 38.081 38.487 -0.491 0.000 0.980 325 N HN 0.208 nan 8.380 nan 0.000 0.430 326 R N 1.007 121.303 120.500 -0.339 0.000 2.096 326 R HA -0.010 4.349 4.340 0.032 0.000 0.235 326 R C 2.221 178.296 176.300 -0.374 0.000 1.127 326 R CA 0.431 56.318 56.100 -0.355 0.000 0.968 326 R CB -1.105 28.956 30.300 -0.398 0.000 0.861 326 R HN 0.117 nan 8.270 nan 0.000 0.440 327 V N 1.484 121.156 119.914 -0.404 0.000 2.407 327 V HA -0.200 3.938 4.120 0.032 0.000 0.248 327 V C 2.402 178.367 176.094 -0.215 0.000 1.055 327 V CA 1.450 63.571 62.300 -0.299 0.000 1.049 327 V CB -0.425 31.274 31.823 -0.208 0.000 0.662 327 V HN 0.191 nan 8.190 nan 0.000 0.455 328 L N -0.558 120.537 121.223 -0.213 0.000 2.095 328 L HA -0.089 4.270 4.340 0.032 0.000 0.204 328 L C 2.362 179.127 176.870 -0.174 0.000 1.080 328 L CA 1.270 56.006 54.840 -0.173 0.000 0.759 328 L CB -0.724 41.231 42.059 -0.172 0.000 0.914 328 L HN 0.302 nan 8.230 nan 0.000 0.439 329 D N 0.257 120.534 120.400 -0.205 0.000 2.144 329 D HA -0.182 4.477 4.640 0.032 0.000 0.199 329 D C 2.100 178.276 176.300 -0.206 0.000 0.984 329 D CA 1.115 54.991 54.000 -0.207 0.000 0.834 329 D CB -0.033 40.614 40.800 -0.255 0.000 0.955 329 D HN 0.138 nan 8.370 nan 0.000 0.465 330 L N 0.836 121.923 121.223 -0.227 0.000 2.109 330 L HA 0.036 4.395 4.340 0.032 0.000 0.207 330 L C 2.142 178.900 176.870 -0.186 0.000 1.086 330 L CA 1.188 55.900 54.840 -0.214 0.000 0.760 330 L CB -0.713 41.219 42.059 -0.213 0.000 0.910 330 L HN -0.063 nan 8.230 nan 0.000 0.437 331 A N -1.251 121.468 122.820 -0.168 0.000 1.877 331 A HA -0.141 4.198 4.320 0.032 0.000 0.216 331 A C 2.279 179.783 177.584 -0.132 0.000 1.186 331 A CA 1.898 53.845 52.037 -0.150 0.000 0.620 331 A CB -1.041 17.882 19.000 -0.129 0.000 0.822 331 A HN 0.244 nan 8.150 nan 0.000 0.443 332 V N -0.405 119.442 119.914 -0.112 0.000 2.332 332 V HA -0.301 3.838 4.120 0.032 0.000 0.248 332 V C 2.490 178.535 176.094 -0.081 0.000 1.055 332 V CA 2.623 64.871 62.300 -0.087 0.000 1.038 332 V CB -0.948 30.830 31.823 -0.075 0.000 0.651 332 V HN 0.855 nan 8.190 nan 0.000 0.450 333 H N 0.804 119.765 119.070 -0.181 0.000 2.326 333 H HA -0.118 4.457 4.556 0.032 0.000 0.301 333 H C 2.023 177.222 175.328 -0.216 0.000 1.081 333 H CA 2.351 58.294 56.048 -0.175 0.000 1.334 333 H CB -0.223 29.420 29.762 -0.199 0.000 1.385 333 H HN 0.535 nan 8.280 nan 0.000 0.504 334 I N -2.056 118.289 120.570 -0.376 0.000 3.111 334 I HA -0.020 4.169 4.170 0.032 0.000 0.272 334 I C 1.264 177.264 176.117 -0.195 0.000 1.268 334 I CA 1.216 62.201 61.300 -0.525 0.000 1.467 334 I CB -0.078 37.459 38.000 -0.772 0.000 1.087 334 I HN 0.130 nan 8.210 nan 0.000 0.467 335 T N 0.707 115.164 114.554 -0.163 0.000 2.904 335 T HA 0.029 4.397 4.350 0.032 0.000 0.243 335 T C 1.231 175.879 174.700 -0.087 0.000 1.024 335 T CA 1.219 63.263 62.100 -0.093 0.000 1.158 335 T CB -0.331 68.488 68.868 -0.082 0.000 0.867 335 T HN 0.649 nan 8.240 nan 0.000 0.429 336 T N 0.000 114.488 114.554 -0.110 0.000 3.816 336 T HA 0.000 4.369 4.350 0.032 0.000 0.228 336 T CA 0.000 62.046 62.100 -0.089 0.000 1.349 336 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658