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 2pkr_1_C DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.472 176.600 -0.214 0.000 0.988 0 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 0 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 1 L N 3.841 124.928 121.223 -0.227 0.000 2.369 1 L HA 0.301 4.641 4.340 -0.000 0.000 0.279 1 L C -0.823 175.897 176.870 -0.250 0.000 1.108 1 L CA 0.364 55.004 54.840 -0.334 0.000 0.852 1 L CB 0.447 42.325 42.059 -0.303 0.000 1.169 1 L HN 0.085 nan 8.230 nan 0.000 0.452 2 K N 4.869 125.114 120.400 -0.257 0.000 2.316 2 K HA 0.319 4.639 4.320 -0.000 0.000 0.289 2 K C -0.901 175.577 176.600 -0.203 0.000 1.070 2 K CA -0.291 55.886 56.287 -0.184 0.000 0.928 2 K CB 1.128 33.535 32.500 -0.154 0.000 1.039 2 K HN 0.364 nan 8.250 nan 0.000 0.480 3 V N 1.996 121.812 119.914 -0.162 0.000 2.581 3 V HA 0.544 4.664 4.120 -0.000 0.000 0.303 3 V C -0.114 175.846 176.094 -0.223 0.000 1.041 3 V CA -0.985 61.209 62.300 -0.177 0.000 0.907 3 V CB 1.740 33.527 31.823 -0.061 0.000 0.994 3 V HN 0.813 nan 8.190 nan 0.000 0.442 4 A N 5.216 127.813 122.820 -0.371 0.000 2.342 4 A HA 0.870 5.190 4.320 -0.000 0.000 0.323 4 A C -0.814 176.569 177.584 -0.336 0.000 1.125 4 A CA -0.558 51.193 52.037 -0.477 0.000 0.785 4 A CB 0.842 19.156 19.000 -1.143 0.000 1.221 4 A HN 0.760 nan 8.150 nan 0.000 0.463 5 I N 2.283 122.754 120.570 -0.165 0.000 2.330 5 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 5 I C -0.240 175.900 176.117 0.038 0.000 1.001 5 I CA -0.451 60.802 61.300 -0.079 0.000 1.193 5 I CB 1.526 39.564 38.000 0.063 0.000 1.345 5 I HN 0.688 nan 8.210 nan 0.000 0.461 6 N N 4.950 123.680 118.700 0.050 0.000 2.457 6 N HA 0.570 5.310 4.740 -0.000 0.000 0.250 6 N C -0.262 175.376 175.510 0.213 0.000 0.982 6 N CA 0.105 53.279 53.050 0.206 0.000 0.941 6 N CB 1.145 39.784 38.487 0.254 0.000 1.120 6 N HN 0.826 nan 8.380 nan 0.000 0.505 7 G N 2.990 111.935 108.800 0.243 0.000 2.860 7 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.547 7 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.547 7 G C -0.803 174.268 174.900 0.284 0.000 1.103 7 G CA -0.815 44.425 45.100 0.233 0.000 1.126 7 G HN 0.490 nan 8.290 nan 0.000 0.490 8 F N 3.612 123.621 119.950 0.098 0.000 2.660 8 F HA 0.538 5.065 4.527 -0.000 0.000 0.342 8 F C 1.113 176.965 175.800 0.088 0.000 1.195 8 F CA -0.147 57.908 58.000 0.092 0.000 1.300 8 F CB -0.061 38.997 39.000 0.097 0.000 1.616 8 F HN 0.594 nan 8.300 nan 0.000 0.592 9 G N 1.502 110.324 108.800 0.036 0.000 2.782 9 G HA2 0.184 4.144 3.960 -0.000 0.000 0.201 9 G HA3 0.184 4.144 3.960 -0.000 0.000 0.201 9 G C 1.000 175.846 174.900 -0.090 0.000 1.374 9 G CA -0.435 44.653 45.100 -0.021 0.000 1.039 9 G HN 0.124 nan 8.290 nan 0.000 0.576 10 R N -0.651 119.832 120.500 -0.027 0.000 2.112 10 R HA -0.087 4.253 4.340 -0.000 0.000 0.242 10 R C 2.359 178.662 176.300 0.006 0.000 1.137 10 R CA 1.000 57.091 56.100 -0.015 0.000 0.944 10 R CB -0.950 29.366 30.300 0.027 0.000 0.857 10 R HN 0.405 nan 8.270 nan 0.000 0.435 11 I N -0.243 120.354 120.570 0.045 0.000 2.353 11 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 11 I C 2.373 178.554 176.117 0.107 0.000 1.119 11 I CA 1.353 62.714 61.300 0.102 0.000 1.417 11 I CB -1.705 36.375 38.000 0.134 0.000 1.078 11 I HN 0.211 nan 8.210 nan 0.000 0.421 12 G N 1.169 110.009 108.800 0.067 0.000 2.418 12 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 12 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 12 G C 1.863 176.805 174.900 0.070 0.000 1.158 12 G CA 0.307 45.486 45.100 0.132 0.000 0.771 12 G HN 0.324 nan 8.290 nan 0.000 0.545 13 R N 0.135 120.465 120.500 -0.284 0.000 2.090 13 R HA 0.045 4.385 4.340 -0.000 0.000 0.228 13 R C 2.288 178.514 176.300 -0.122 0.000 1.110 13 R CA 0.778 56.619 56.100 -0.431 0.000 0.973 13 R CB -0.485 29.423 30.300 -0.653 0.000 0.869 13 R HN 0.302 nan 8.270 nan 0.000 0.440 14 N N 0.663 119.342 118.700 -0.035 0.000 2.166 14 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 14 N C 1.663 177.124 175.510 -0.081 0.000 1.019 14 N CA 1.201 54.262 53.050 0.019 0.000 0.856 14 N CB -0.136 38.406 38.487 0.092 0.000 0.993 14 N HN 0.091 nan 8.380 nan 0.000 0.426 15 F N 2.100 121.979 119.950 -0.118 0.000 2.075 15 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 15 F C 2.367 178.117 175.800 -0.084 0.000 1.113 15 F CA 1.000 58.927 58.000 -0.122 0.000 1.218 15 F CB -0.643 38.334 39.000 -0.039 0.000 0.984 15 F HN -0.074 nan 8.300 nan 0.000 0.472 16 L N 0.760 122.042 121.223 0.098 0.000 2.042 16 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 16 L C 1.128 177.946 176.870 -0.086 0.000 1.076 16 L CA 1.198 56.059 54.840 0.035 0.000 0.749 16 L CB -0.353 41.895 42.059 0.315 0.000 0.893 16 L HN 0.024 nan 8.230 nan 0.000 0.432 17 R N -0.468 119.936 120.500 -0.159 0.000 3.206 17 R HA -0.023 4.317 4.340 -0.000 0.000 0.209 17 R C 0.393 176.658 176.300 -0.060 0.000 1.632 17 R CA 0.664 56.640 56.100 -0.206 0.000 1.234 17 R CB -0.511 29.565 30.300 -0.374 0.000 1.270 17 R HN 0.441 nan 8.270 nan 0.000 0.665 18 H N -0.380 118.640 119.070 -0.082 0.000 4.726 18 H HA -0.194 4.362 4.556 -0.000 0.000 0.088 18 H C 1.384 176.752 175.328 0.066 0.000 0.592 18 H CA 1.656 57.739 56.048 0.058 0.000 1.105 18 H CB -1.266 28.654 29.762 0.262 0.000 0.472 18 H HN 0.583 nan 8.280 nan 0.000 0.732 19 G N 1.480 110.326 108.800 0.076 0.000 2.744 19 G HA2 0.026 3.986 3.960 -0.000 0.000 0.211 19 G HA3 0.026 3.986 3.960 -0.000 0.000 0.211 19 G C 0.613 175.495 174.900 -0.030 0.000 1.143 19 G CA 0.235 45.361 45.100 0.043 0.000 0.788 19 G HN 0.230 nan 8.290 nan 0.000 0.534 20 R N 0.922 121.376 120.500 -0.076 0.000 2.531 20 R HA 0.349 4.689 4.340 -0.000 0.000 0.273 20 R C 0.116 176.366 176.300 -0.083 0.000 1.070 20 R CA -0.105 55.949 56.100 -0.077 0.000 1.112 20 R CB 0.644 30.883 30.300 -0.102 0.000 1.049 20 R HN 0.202 nan 8.270 nan 0.000 0.508 21 K N 1.554 121.916 120.400 -0.063 0.000 2.138 21 K HA 0.169 4.489 4.320 -0.000 0.000 0.263 21 K C -0.523 176.044 176.600 -0.055 0.000 0.965 21 K CA -0.738 55.514 56.287 -0.059 0.000 0.868 21 K CB 1.024 33.498 32.500 -0.043 0.000 1.083 21 K HN 0.469 nan 8.250 nan 0.000 0.443 22 D N 1.150 121.518 120.400 -0.053 0.000 2.802 22 D HA -0.159 4.481 4.640 -0.000 0.000 0.229 22 D C -0.399 175.871 176.300 -0.051 0.000 1.203 22 D CA 0.898 54.870 54.000 -0.047 0.000 0.712 22 D CB -0.784 39.994 40.800 -0.037 0.000 0.973 22 D HN 0.518 nan 8.370 nan 0.000 0.407 23 S N 0.940 116.603 115.700 -0.061 0.000 2.545 23 S HA 0.354 4.824 4.470 -0.000 0.000 0.275 23 S C -0.887 173.678 174.600 -0.059 0.000 1.299 23 S CA -1.084 57.076 58.200 -0.065 0.000 1.048 23 S CB 1.415 64.566 63.200 -0.081 0.000 0.938 23 S HN 0.075 nan 8.310 nan 0.000 0.496 24 P HA 0.214 nan 4.420 nan 0.000 0.255 24 P C -0.484 176.772 177.300 -0.073 0.000 1.248 24 P CA 0.167 63.231 63.100 -0.059 0.000 0.807 24 P CB 0.025 31.696 31.700 -0.048 0.000 1.150 25 L N 0.236 121.420 121.223 -0.065 0.000 2.325 25 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 25 L C -0.119 176.718 176.870 -0.054 0.000 1.023 25 L CA -0.684 54.120 54.840 -0.060 0.000 0.811 25 L CB 1.399 43.443 42.059 -0.026 0.000 1.249 25 L HN -0.247 nan 8.230 nan 0.000 0.431 26 D N 1.742 122.107 120.400 -0.058 0.000 2.440 26 D HA 0.280 4.920 4.640 -0.000 0.000 0.252 26 D C -0.942 175.338 176.300 -0.033 0.000 1.180 26 D CA -0.334 53.639 54.000 -0.044 0.000 0.894 26 D CB 1.747 42.511 40.800 -0.059 0.000 1.111 26 D HN 0.075 nan 8.370 nan 0.000 0.544 27 V N 4.864 124.781 119.914 0.004 0.000 2.397 27 V HA 0.088 4.208 4.120 -0.000 0.000 0.262 27 V C 1.623 177.716 176.094 -0.003 0.000 1.047 27 V CA -0.075 62.240 62.300 0.024 0.000 1.003 27 V CB 0.831 32.711 31.823 0.095 0.000 1.037 27 V HN 0.594 nan 8.190 nan 0.000 0.480 28 V N 3.512 123.405 119.914 -0.035 0.000 3.621 28 V HA 0.439 4.559 4.120 -0.000 0.000 0.263 28 V C 0.436 176.521 176.094 -0.016 0.000 1.272 28 V CA 0.357 62.641 62.300 -0.026 0.000 1.080 28 V CB 0.886 32.688 31.823 -0.035 0.000 0.816 28 V HN 0.503 nan 8.190 nan 0.000 0.451 29 V N 0.124 120.017 119.914 -0.034 0.000 3.120 29 V HA 0.660 4.780 4.120 -0.000 0.000 0.303 29 V C -1.825 174.259 176.094 -0.016 0.000 1.238 29 V CA -0.764 61.541 62.300 0.007 0.000 1.008 29 V CB 2.578 34.462 31.823 0.102 0.000 1.064 29 V HN 0.309 nan 8.190 nan 0.000 0.434 30 I N 3.932 124.500 120.570 -0.002 0.000 2.534 30 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 30 I C -0.932 175.218 176.117 0.056 0.000 1.077 30 I CA -0.601 60.668 61.300 -0.052 0.000 1.051 30 I CB 2.140 39.935 38.000 -0.342 0.000 1.234 30 I HN 0.670 nan 8.210 nan 0.000 0.425 31 N N 4.874 123.673 118.700 0.166 0.000 2.462 31 N HA 0.175 4.915 4.740 -0.000 0.000 0.242 31 N C -1.325 174.272 175.510 0.144 0.000 1.010 31 N CA -0.072 53.087 53.050 0.183 0.000 0.939 31 N CB 0.695 39.347 38.487 0.276 0.000 1.127 31 N HN 0.431 nan 8.380 nan 0.000 0.509 32 D N 2.228 122.686 120.400 0.098 0.000 2.469 32 D HA 0.142 4.782 4.640 -0.000 0.000 0.251 32 D C 0.671 177.037 176.300 0.110 0.000 1.173 32 D CA -0.355 53.725 54.000 0.134 0.000 0.882 32 D CB 1.113 41.984 40.800 0.118 0.000 1.129 32 D HN 0.605 nan 8.370 nan 0.000 0.549 33 T N 0.295 114.920 114.554 0.118 0.000 3.025 33 T HA 0.099 4.448 4.350 -0.000 0.000 0.270 33 T C 1.209 175.958 174.700 0.082 0.000 1.126 33 T CA 0.265 62.419 62.100 0.089 0.000 1.105 33 T CB 0.016 68.938 68.868 0.090 0.000 0.884 33 T HN 0.319 nan 8.240 nan 0.000 0.522 37 V N 0.802 120.749 119.914 0.056 0.000 2.307 37 V HA -0.094 4.025 4.120 -0.000 0.000 0.245 37 V C 2.847 178.992 176.094 0.085 0.000 1.045 37 V CA 2.049 64.382 62.300 0.055 0.000 1.024 37 V CB -0.428 31.419 31.823 0.040 0.000 0.651 37 V HN 0.622 nan 8.190 nan 0.000 0.449 38 K N 0.054 120.503 120.400 0.083 0.000 2.032 38 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 38 K C 2.160 178.850 176.600 0.151 0.000 1.048 38 K CA 1.672 58.019 56.287 0.100 0.000 0.927 38 K CB -0.575 31.964 32.500 0.065 0.000 0.712 38 K HN 0.509 nan 8.250 nan 0.000 0.441 39 Q N 0.003 119.887 119.800 0.139 0.000 2.096 39 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 39 Q C 2.040 178.194 176.000 0.256 0.000 0.982 39 Q CA 1.642 57.554 55.803 0.183 0.000 0.850 39 Q CB -0.079 28.747 28.738 0.145 0.000 0.901 39 Q HN 0.360 nan 8.270 nan 0.000 0.422 40 A N -0.204 122.762 122.820 0.244 0.000 1.877 40 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 40 A C 2.142 179.930 177.584 0.340 0.000 1.186 40 A CA 1.837 54.079 52.037 0.341 0.000 0.620 40 A CB -0.929 18.150 19.000 0.132 0.000 0.822 40 A HN 0.406 nan 8.150 nan 0.000 0.443 41 S N -1.443 114.391 115.700 0.223 0.000 2.356 41 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 41 S C 2.011 176.743 174.600 0.220 0.000 1.032 41 S CA 1.926 60.243 58.200 0.196 0.000 1.005 41 S CB -0.536 62.751 63.200 0.145 0.000 0.867 41 S HN 0.772 nan 8.310 nan 0.000 0.449 42 H N 1.005 120.181 119.070 0.176 0.000 2.290 42 H HA 0.072 4.628 4.556 -0.000 0.000 0.298 42 H C 1.885 177.349 175.328 0.228 0.000 1.087 42 H CA 2.215 58.397 56.048 0.224 0.000 1.291 42 H CB -0.384 29.501 29.762 0.205 0.000 1.369 42 H HN 0.347 nan 8.280 nan 0.000 0.492 43 L N -0.163 121.209 121.223 0.247 0.000 2.376 43 L HA -0.079 4.261 4.340 -0.000 0.000 0.219 43 L C 2.105 179.001 176.870 0.043 0.000 1.133 43 L CA 0.365 55.286 54.840 0.135 0.000 0.816 43 L CB -0.188 41.956 42.059 0.143 0.000 0.933 43 L HN 0.325 nan 8.230 nan 0.000 0.449 44 L N 0.014 121.302 121.223 0.107 0.000 2.162 44 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 44 L C 2.391 179.293 176.870 0.054 0.000 1.086 44 L CA 1.607 56.501 54.840 0.089 0.000 0.778 44 L CB -0.340 41.909 42.059 0.317 0.000 0.928 44 L HN -0.018 nan 8.230 nan 0.000 0.446 45 K N -0.535 119.843 120.400 -0.037 0.000 2.031 45 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 45 K C -0.357 175.970 176.600 -0.455 0.000 1.049 45 K CA 1.293 57.414 56.287 -0.276 0.000 0.939 45 K CB -0.292 31.856 32.500 -0.586 0.000 0.717 45 K HN 0.305 nan 8.250 nan 0.000 0.438 46 Y N 0.926 121.155 120.300 -0.118 0.000 2.331 46 Y HA 0.358 4.908 4.550 -0.000 0.000 0.338 46 Y C -0.741 175.111 175.900 -0.079 0.000 0.976 46 Y CA -1.368 56.658 58.100 -0.124 0.000 1.137 46 Y CB 1.421 39.731 38.460 -0.249 0.000 1.172 46 Y HN -0.004 nan 8.280 nan 0.000 0.478 47 D N 1.359 121.807 120.400 0.079 0.000 2.620 47 D HA 0.183 4.823 4.640 -0.000 0.000 0.252 47 D C 0.097 176.419 176.300 0.036 0.000 1.207 47 D CA -0.151 53.869 54.000 0.034 0.000 0.884 47 D CB 1.915 42.704 40.800 -0.018 0.000 1.262 47 D HN 0.520 nan 8.370 nan 0.000 0.552 48 S N 2.567 118.292 115.700 0.042 0.000 2.465 48 S HA -0.081 4.389 4.470 -0.000 0.000 0.241 48 S C 1.770 176.377 174.600 0.012 0.000 1.000 48 S CA 0.799 59.020 58.200 0.035 0.000 0.964 48 S CB 0.240 63.468 63.200 0.047 0.000 0.763 48 S HN 0.602 nan 8.310 nan 0.000 0.512 49 I N -0.447 120.123 120.570 -0.001 0.000 3.445 49 I HA 0.135 4.305 4.170 -0.000 0.000 0.288 49 I C 1.433 177.517 176.117 -0.054 0.000 1.198 49 I CA 0.519 61.804 61.300 -0.025 0.000 1.417 49 I CB 0.116 38.104 38.000 -0.020 0.000 1.205 49 I HN 0.150 nan 8.210 nan 0.000 0.448 50 L N 0.321 121.511 121.223 -0.056 0.000 2.477 50 L HA 0.364 4.704 4.340 -0.000 0.000 0.220 50 L C 1.080 177.900 176.870 -0.084 0.000 1.106 50 L CA 0.307 55.083 54.840 -0.107 0.000 0.851 50 L CB -0.367 41.625 42.059 -0.111 0.000 0.994 50 L HN 0.404 nan 8.230 nan 0.000 0.462 51 G N -0.073 108.707 108.800 -0.033 0.000 2.660 51 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.247 51 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.247 51 G C -0.288 174.627 174.900 0.025 0.000 1.328 51 G CA -0.591 44.509 45.100 -0.001 0.000 0.884 51 G HN -0.048 nan 8.290 nan 0.000 0.531 52 T N 1.393 115.977 114.554 0.050 0.000 2.870 52 T HA 0.402 4.752 4.350 -0.000 0.000 0.300 52 T C 0.280 175.020 174.700 0.067 0.000 0.989 52 T CA 0.063 62.180 62.100 0.028 0.000 1.139 52 T CB 0.690 69.586 68.868 0.047 0.000 0.920 52 T HN 0.702 nan 8.240 nan 0.000 0.537 53 F N 3.601 123.455 119.950 -0.160 0.000 2.543 53 F HA 0.121 4.648 4.527 -0.000 0.000 0.375 53 F C 0.704 176.434 175.800 -0.116 0.000 1.075 53 F CA -1.781 56.143 58.000 -0.126 0.000 1.225 53 F CB 0.070 38.980 39.000 -0.151 0.000 1.099 53 F HN 0.496 nan 8.300 nan 0.000 0.561 54 D N 4.910 125.351 120.400 0.069 0.000 2.551 54 D HA 0.488 5.128 4.640 -0.000 0.000 0.223 54 D C -0.894 175.195 176.300 -0.350 0.000 1.144 54 D CA 0.272 54.208 54.000 -0.107 0.000 1.025 54 D CB -0.438 40.367 40.800 0.009 0.000 1.085 54 D HN 0.682 nan 8.370 nan 0.000 0.506 55 A N 2.275 124.771 122.820 -0.540 0.000 2.597 55 A HA 0.379 4.699 4.320 -0.000 0.000 0.292 55 A C -1.260 176.068 177.584 -0.425 0.000 1.057 55 A CA -0.934 50.740 52.037 -0.604 0.000 0.674 55 A CB 1.076 19.323 19.000 -1.256 0.000 1.278 55 A HN 0.163 nan 8.150 nan 0.000 0.416 56 D N 1.018 121.252 120.400 -0.276 0.000 2.336 56 D HA 0.476 5.116 4.640 -0.000 0.000 0.249 56 D C -0.665 175.529 176.300 -0.177 0.000 1.213 56 D CA 0.660 54.554 54.000 -0.176 0.000 0.870 56 D CB 1.032 41.770 40.800 -0.102 0.000 1.076 56 D HN 0.284 nan 8.370 nan 0.000 0.483 57 V N 5.101 124.924 119.914 -0.152 0.000 2.487 57 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 57 V C 0.144 176.222 176.094 -0.027 0.000 1.028 57 V CA -0.680 61.569 62.300 -0.086 0.000 0.860 57 V CB 1.670 33.453 31.823 -0.067 0.000 0.991 57 V HN 0.377 nan 8.190 nan 0.000 0.427 58 K N 1.630 122.033 120.400 0.004 0.000 2.555 58 K HA 0.545 4.865 4.320 -0.000 0.000 0.279 58 K C -0.071 176.553 176.600 0.039 0.000 0.986 58 K CA -0.734 55.571 56.287 0.029 0.000 0.880 58 K CB 2.044 34.555 32.500 0.019 0.000 1.474 58 K HN 0.710 nan 8.250 nan 0.000 0.433 59 T N -1.627 112.958 114.554 0.050 0.000 3.332 59 T HA 0.272 4.622 4.350 -0.000 0.000 0.367 59 T C 1.255 175.974 174.700 0.030 0.000 1.244 59 T CA 0.265 62.393 62.100 0.045 0.000 0.977 59 T CB -0.472 68.428 68.868 0.053 0.000 1.784 59 T HN 0.733 nan 8.240 nan 0.000 0.553 60 G N 0.609 109.420 108.800 0.019 0.000 2.390 60 G HA2 -0.231 3.729 3.960 -0.000 0.000 1.024 60 G HA3 -0.231 3.729 3.960 -0.000 0.000 1.024 60 G C 0.316 175.228 174.900 0.019 0.000 1.408 60 G CA 0.733 45.843 45.100 0.017 0.000 0.850 60 G HN 0.866 nan 8.290 nan 0.000 0.537 61 D N -0.469 119.941 120.400 0.017 0.000 2.339 61 D HA 0.123 4.763 4.640 -0.000 0.000 0.217 61 D C 1.697 178.007 176.300 0.018 0.000 1.050 61 D CA 1.181 55.192 54.000 0.018 0.000 0.856 61 D CB 0.319 41.128 40.800 0.015 0.000 0.922 61 D HN 0.481 nan 8.370 nan 0.000 0.518 62 S N -0.801 114.909 115.700 0.016 0.000 3.022 62 S HA 0.605 5.075 4.470 -0.000 0.000 0.247 62 S C -0.109 174.499 174.600 0.013 0.000 0.845 62 S CA -0.490 57.719 58.200 0.015 0.000 1.104 62 S CB 0.568 63.777 63.200 0.015 0.000 1.228 62 S HN 0.186 nan 8.310 nan 0.000 0.532 63 A N 1.248 124.075 122.820 0.012 0.000 2.566 63 A HA 0.842 5.162 4.320 -0.000 0.000 0.290 63 A C -1.291 176.298 177.584 0.008 0.000 1.071 63 A CA -0.820 51.220 52.037 0.006 0.000 0.658 63 A CB 0.637 19.642 19.000 0.008 0.000 1.285 63 A HN 1.182 nan 8.150 nan 0.000 0.427 64 I N -1.750 118.820 120.570 0.001 0.000 3.074 64 I HA 0.915 5.085 4.170 -0.000 0.000 0.310 64 I C -0.384 175.739 176.117 0.010 0.000 1.153 64 I CA -0.685 60.622 61.300 0.012 0.000 0.993 64 I CB 2.451 40.461 38.000 0.016 0.000 1.237 64 I HN 0.906 nan 8.210 nan 0.000 0.443 65 S N 2.327 118.035 115.700 0.013 0.000 2.536 65 S HA 0.797 5.267 4.470 -0.000 0.000 0.287 65 S C -1.018 173.579 174.600 -0.005 0.000 1.101 65 S CA -0.626 57.578 58.200 0.006 0.000 0.950 65 S CB 1.929 65.130 63.200 0.002 0.000 1.056 65 S HN 0.596 nan 8.310 nan 0.000 0.481 66 V N 2.789 122.698 119.914 -0.008 0.000 2.349 66 V HA 0.414 4.534 4.120 -0.000 0.000 0.284 66 V C -0.656 175.408 176.094 -0.050 0.000 1.014 66 V CA -0.527 61.736 62.300 -0.061 0.000 0.826 66 V CB 0.563 32.365 31.823 -0.035 0.000 1.009 66 V HN 1.088 nan 8.190 nan 0.000 0.431 67 D N 4.476 124.825 120.400 -0.085 0.000 2.723 67 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 67 D C 1.348 177.645 176.300 -0.006 0.000 1.138 67 D CA 1.877 55.853 54.000 -0.040 0.000 0.676 67 D CB -1.066 39.744 40.800 0.017 0.000 1.069 67 D HN 1.319 nan 8.370 nan 0.000 0.430 68 G N -0.186 108.607 108.800 -0.012 0.000 2.268 68 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.240 68 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.240 68 G C 0.397 175.301 174.900 0.007 0.000 1.010 68 G CA 0.554 45.653 45.100 -0.002 0.000 0.618 68 G HN 0.597 nan 8.290 nan 0.000 0.516 69 K N 1.445 121.856 120.400 0.017 0.000 2.316 69 K HA 0.520 4.840 4.320 -0.000 0.000 0.289 69 K C 0.434 177.045 176.600 0.018 0.000 1.070 69 K CA -0.475 55.826 56.287 0.023 0.000 0.928 69 K CB 0.714 33.239 32.500 0.042 0.000 1.039 69 K HN 0.064 nan 8.250 nan 0.000 0.480 70 V N 6.561 126.483 119.914 0.012 0.000 2.583 70 V HA 0.235 4.355 4.120 -0.000 0.000 0.287 70 V C 0.345 176.445 176.094 0.009 0.000 1.051 70 V CA -0.262 62.044 62.300 0.010 0.000 1.010 70 V CB 0.872 32.700 31.823 0.008 0.000 0.988 70 V HN 0.682 nan 8.190 nan 0.000 0.478 71 I N 3.959 124.532 120.570 0.004 0.000 2.447 71 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 71 I C -0.117 175.994 176.117 -0.011 0.000 1.023 71 I CA -0.954 60.343 61.300 -0.005 0.000 1.083 71 I CB 1.951 39.941 38.000 -0.017 0.000 1.245 71 I HN 0.517 nan 8.210 nan 0.000 0.434 72 K N 5.154 125.556 120.400 0.002 0.000 2.355 72 K HA 0.419 4.738 4.320 -0.000 0.000 0.270 72 K C -1.184 175.419 176.600 0.005 0.000 1.003 72 K CA 0.040 56.336 56.287 0.015 0.000 0.957 72 K CB 0.931 33.456 32.500 0.042 0.000 0.939 72 K HN 0.382 nan 8.250 nan 0.000 0.482 73 V N 5.579 125.497 119.914 0.007 0.000 2.525 73 V HA 0.405 4.524 4.120 -0.000 0.000 0.299 73 V C -0.641 175.467 176.094 0.023 0.000 1.034 73 V CA -0.764 61.534 62.300 -0.003 0.000 0.863 73 V CB 1.301 33.108 31.823 -0.026 0.000 0.999 73 V HN 0.713 nan 8.190 nan 0.000 0.423 74 V N 1.960 121.900 119.914 0.043 0.000 3.166 74 V HA 0.915 5.035 4.120 -0.000 0.000 0.317 74 V C -0.139 175.973 176.094 0.030 0.000 1.136 74 V CA -0.656 61.661 62.300 0.028 0.000 1.035 74 V CB 2.365 34.196 31.823 0.013 0.000 1.110 74 V HN 0.705 nan 8.190 nan 0.000 0.450 75 S N 1.410 117.116 115.700 0.010 0.000 2.673 75 S HA 0.552 5.022 4.470 -0.000 0.000 0.256 75 S C -1.497 173.103 174.600 0.001 0.000 1.141 75 S CA -0.376 57.838 58.200 0.023 0.000 1.109 75 S CB 0.394 63.612 63.200 0.030 0.000 1.101 75 S HN 1.011 nan 8.310 nan 0.000 0.471 76 D N 1.310 121.710 120.400 0.001 0.000 2.966 76 D HA 0.255 4.895 4.640 -0.000 0.000 0.222 76 D C 0.493 176.805 176.300 0.021 0.000 1.292 76 D CA -0.475 53.515 54.000 -0.018 0.000 0.907 76 D CB 1.273 42.022 40.800 -0.084 0.000 1.621 76 D HN 0.246 nan 8.370 nan 0.000 0.557 77 R N 1.610 122.137 120.500 0.045 0.000 2.236 77 R HA 0.006 4.346 4.340 -0.000 0.000 0.208 77 R C 0.447 176.817 176.300 0.116 0.000 1.036 77 R CA 0.271 56.436 56.100 0.108 0.000 1.001 77 R CB 0.036 30.394 30.300 0.096 0.000 0.896 77 R HN 0.237 nan 8.270 nan 0.000 0.464 78 N N 1.082 119.783 118.700 0.003 0.000 2.485 78 N HA 0.127 4.867 4.740 -0.000 0.000 0.243 78 N C -2.140 173.243 175.510 -0.212 0.000 0.987 78 N CA -2.258 50.745 53.050 -0.079 0.000 0.940 78 N CB 1.753 40.200 38.487 -0.067 0.000 1.122 78 N HN -0.193 nan 8.380 nan 0.000 0.509 79 P HA -0.153 nan 4.420 nan 0.000 0.219 79 P C 1.474 178.527 177.300 -0.412 0.000 1.146 79 P CA 0.866 63.663 63.100 -0.504 0.000 0.808 79 P CB 0.225 31.312 31.700 -1.022 0.000 0.779 80 V N -2.498 117.222 119.914 -0.324 0.000 2.594 80 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 80 V C 1.360 177.328 176.094 -0.210 0.000 1.069 80 V CA 1.953 64.117 62.300 -0.226 0.000 1.082 80 V CB -1.828 29.901 31.823 -0.157 0.000 0.680 80 V HN 0.115 nan 8.190 nan 0.000 0.469 81 N N 0.293 118.860 118.700 -0.223 0.000 2.336 81 N HA 0.323 5.063 4.740 -0.000 0.000 0.189 81 N C 0.128 175.465 175.510 -0.288 0.000 1.113 81 N CA -0.229 52.700 53.050 -0.200 0.000 0.858 81 N CB 0.036 38.436 38.487 -0.145 0.000 0.970 81 N HN 0.453 nan 8.380 nan 0.000 0.471 82 L N 1.845 122.792 121.223 -0.460 0.000 2.417 82 L HA 0.216 4.556 4.340 -0.000 0.000 0.268 82 L C -1.494 174.991 176.870 -0.640 0.000 1.158 82 L CA -1.485 52.890 54.840 -0.775 0.000 0.819 82 L CB 0.426 41.573 42.059 -1.520 0.000 1.112 82 L HN -0.082 nan 8.230 nan 0.000 0.458 83 P HA -0.010 nan 4.420 nan 0.000 0.228 83 P C 0.557 177.985 177.300 0.214 0.000 1.764 83 P CA 0.088 63.120 63.100 -0.114 0.000 0.929 83 P CB -0.184 31.489 31.700 -0.045 0.000 1.675 84 W N 0.324 121.638 121.300 0.024 0.000 2.381 84 W HA -0.061 4.599 4.660 -0.000 0.000 0.301 84 W C 2.401 178.936 176.519 0.027 0.000 1.205 84 W CA 0.526 57.888 57.345 0.027 0.000 1.285 84 W CB -0.781 28.707 29.460 0.046 0.000 1.133 84 W HN 0.134 nan 8.180 nan 0.000 0.521 85 G N 0.634 109.600 108.800 0.276 0.000 2.414 85 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 85 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 85 G C 1.013 175.989 174.900 0.127 0.000 1.188 85 G CA 1.395 46.596 45.100 0.167 0.000 0.783 85 G HN 0.069 nan 8.290 nan 0.000 0.537 86 D N 0.618 121.083 120.400 0.108 0.000 2.149 86 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 86 D C 2.413 178.768 176.300 0.091 0.000 0.990 86 D CA 0.919 54.966 54.000 0.079 0.000 0.839 86 D CB -0.225 40.608 40.800 0.056 0.000 0.948 86 D HN 0.324 nan 8.370 nan 0.000 0.460 87 M N -0.945 118.736 119.600 0.136 0.000 2.556 87 M HA 0.132 4.612 4.480 -0.000 0.000 0.245 87 M C 1.031 177.378 176.300 0.079 0.000 1.128 87 M CA 0.574 55.944 55.300 0.116 0.000 1.069 87 M CB 0.598 33.298 32.600 0.167 0.000 1.469 87 M HN 0.097 nan 8.290 nan 0.000 0.494 88 G N 1.699 110.552 108.800 0.088 0.000 2.160 88 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 88 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 88 G C -0.020 174.888 174.900 0.013 0.000 1.022 88 G CA -0.511 44.620 45.100 0.053 0.000 0.741 88 G HN 0.351 nan 8.290 nan 0.000 0.508 89 I N 1.350 121.928 120.570 0.013 0.000 2.662 89 I HA 0.068 4.238 4.170 -0.000 0.000 0.285 89 I C 1.096 177.161 176.117 -0.087 0.000 1.161 89 I CA 0.149 61.380 61.300 -0.114 0.000 1.415 89 I CB 0.489 38.312 38.000 -0.294 0.000 1.385 89 I HN 0.114 nan 8.210 nan 0.000 0.552 90 D N 4.989 125.304 120.400 -0.143 0.000 2.149 90 D HA 0.030 4.670 4.640 -0.000 0.000 0.206 90 D C 0.474 176.770 176.300 -0.005 0.000 0.967 90 D CA 1.113 55.051 54.000 -0.103 0.000 0.848 90 D CB 0.452 40.943 40.800 -0.516 0.000 0.998 90 D HN 0.294 nan 8.370 nan 0.000 0.474 91 L N 0.738 121.876 121.223 -0.142 0.000 2.436 91 L HA 0.370 4.710 4.340 -0.000 0.000 0.268 91 L C -1.348 175.362 176.870 -0.267 0.000 0.974 91 L CA -0.722 54.055 54.840 -0.104 0.000 0.826 91 L CB 2.416 44.450 42.059 -0.042 0.000 1.291 91 L HN -0.335 nan 8.230 nan 0.000 0.406 92 V N 5.912 125.646 119.914 -0.299 0.000 2.435 92 V HA 0.451 4.571 4.120 -0.000 0.000 0.290 92 V C -0.094 175.809 176.094 -0.318 0.000 1.030 92 V CA -0.569 61.461 62.300 -0.450 0.000 0.881 92 V CB 1.677 33.121 31.823 -0.631 0.000 0.983 92 V HN 0.491 nan 8.190 nan 0.000 0.445 93 I N 4.222 124.587 120.570 -0.342 0.000 2.287 93 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 93 I C 0.549 176.545 176.117 -0.202 0.000 1.069 93 I CA -0.399 60.703 61.300 -0.330 0.000 1.237 93 I CB 0.825 38.460 38.000 -0.609 0.000 1.418 93 I HN 0.577 nan 8.210 nan 0.000 0.481 94 E N 5.146 125.289 120.200 -0.095 0.000 2.029 94 E HA 0.284 4.634 4.350 -0.000 0.000 0.276 94 E C 0.846 177.490 176.600 0.074 0.000 1.163 94 E CA -0.032 56.399 56.400 0.051 0.000 0.909 94 E CB 0.938 30.732 29.700 0.156 0.000 1.046 94 E HN 0.725 nan 8.360 nan 0.000 0.406 95 G N 2.241 111.093 108.800 0.088 0.000 3.993 95 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.294 95 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.294 95 G C 1.050 176.013 174.900 0.106 0.000 1.043 95 G CA 0.238 45.388 45.100 0.085 0.000 0.839 95 G HN 0.490 nan 8.290 nan 0.000 0.516 96 T N -3.597 111.040 114.554 0.139 0.000 3.035 96 T HA 0.300 4.650 4.350 -0.000 0.000 0.259 96 T C 2.073 176.782 174.700 0.016 0.000 1.078 96 T CA 1.174 63.336 62.100 0.103 0.000 1.132 96 T CB 0.074 69.030 68.868 0.146 0.000 0.900 96 T HN 1.235 nan 8.240 nan 0.000 0.480 97 G N 0.678 109.485 108.800 0.012 0.000 2.159 97 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.256 97 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.256 97 G C 0.832 175.663 174.900 -0.114 0.000 0.977 97 G CA 0.687 45.768 45.100 -0.031 0.000 0.652 97 G HN 1.487 nan 8.290 nan 0.000 0.531 98 V N -4.328 115.443 119.914 -0.238 0.000 3.604 98 V HA 0.664 4.784 4.120 -0.000 0.000 0.277 98 V C 0.718 176.420 176.094 -0.654 0.000 1.399 98 V CA 0.265 62.278 62.300 -0.480 0.000 1.034 98 V CB -0.129 31.289 31.823 -0.675 0.000 0.824 98 V HN 0.306 nan 8.190 nan 0.000 0.439 99 F N 2.118 122.100 119.950 0.054 0.000 2.438 99 F HA 0.570 5.097 4.527 -0.000 0.000 0.315 99 F C 1.080 176.920 175.800 0.067 0.000 1.258 99 F CA -0.598 57.434 58.000 0.055 0.000 1.180 99 F CB 1.264 40.307 39.000 0.072 0.000 1.412 99 F HN 0.041 nan 8.300 nan 0.000 0.544 100 V N -3.031 116.956 119.914 0.121 0.000 3.650 100 V HA 0.168 4.288 4.120 -0.000 0.000 0.271 100 V C 0.468 176.614 176.094 0.087 0.000 1.281 100 V CA 0.078 62.436 62.300 0.098 0.000 1.120 100 V CB -0.617 31.234 31.823 0.046 0.000 0.856 100 V HN 0.298 nan 8.190 nan 0.000 0.443 101 D N -0.310 120.146 120.400 0.093 0.000 2.440 101 D HA 0.292 4.932 4.640 -0.000 0.000 0.258 101 D C 1.145 177.496 176.300 0.085 0.000 1.092 101 D CA -0.935 53.108 54.000 0.072 0.000 1.016 101 D CB 1.077 41.909 40.800 0.054 0.000 1.141 101 D HN -0.080 nan 8.370 nan 0.000 0.552 102 R N -0.583 119.954 120.500 0.061 0.000 2.081 102 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 102 R C 1.074 177.408 176.300 0.056 0.000 1.131 102 R CA 1.376 57.511 56.100 0.057 0.000 0.960 102 R CB -0.150 30.172 30.300 0.038 0.000 0.856 102 R HN 0.526 nan 8.270 nan 0.000 0.436 103 D N -0.553 119.878 120.400 0.052 0.000 2.144 103 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 103 D C 1.819 178.151 176.300 0.053 0.000 0.978 103 D CA 1.451 55.477 54.000 0.042 0.000 0.833 103 D CB -0.335 40.488 40.800 0.038 0.000 0.961 103 D HN 0.363 nan 8.370 nan 0.000 0.470 104 G N 0.848 109.718 108.800 0.117 0.000 2.404 104 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.214 104 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.214 104 G C 1.730 176.692 174.900 0.105 0.000 1.189 104 G CA 1.105 46.341 45.100 0.226 0.000 0.789 104 G HN 0.363 nan 8.290 nan 0.000 0.533 105 A N 0.912 123.832 122.820 0.166 0.000 1.933 105 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 105 A C 2.675 180.316 177.584 0.095 0.000 1.175 105 A CA 2.017 54.161 52.037 0.179 0.000 0.628 105 A CB -1.070 18.050 19.000 0.200 0.000 0.814 105 A HN 0.574 nan 8.150 nan 0.000 0.444 106 G N -0.166 108.666 108.800 0.053 0.000 2.479 106 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 106 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 106 G C 1.542 176.429 174.900 -0.021 0.000 1.115 106 G CA 1.093 46.214 45.100 0.034 0.000 0.757 106 G HN 0.626 nan 8.290 nan 0.000 0.560 107 K N -0.328 119.986 120.400 -0.144 0.000 2.211 107 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 107 K C 2.097 178.570 176.600 -0.212 0.000 1.047 107 K CA 1.049 57.190 56.287 -0.243 0.000 0.935 107 K CB -0.195 32.039 32.500 -0.442 0.000 0.728 107 K HN 0.355 nan 8.250 nan 0.000 0.452 108 H N 0.578 119.650 119.070 0.003 0.000 2.457 108 H HA -0.020 4.536 4.556 -0.000 0.000 0.294 108 H C 2.074 177.525 175.328 0.206 0.000 1.064 108 H CA 0.977 57.134 56.048 0.182 0.000 1.330 108 H CB -0.014 29.900 29.762 0.253 0.000 1.395 108 H HN 0.156 nan 8.280 nan 0.000 0.541 109 L N 0.220 121.570 121.223 0.210 0.000 2.109 109 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 109 L C 2.754 179.685 176.870 0.101 0.000 1.086 109 L CA 0.850 55.780 54.840 0.150 0.000 0.760 109 L CB -0.479 41.638 42.059 0.097 0.000 0.910 109 L HN 0.195 nan 8.230 nan 0.000 0.437 110 Q N 0.685 120.512 119.800 0.045 0.000 2.077 110 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 110 Q C 2.193 178.204 176.000 0.018 0.000 0.989 110 Q CA 2.168 57.976 55.803 0.008 0.000 0.853 110 Q CB -0.141 28.571 28.738 -0.043 0.000 0.907 110 Q HN 0.539 nan 8.270 nan 0.000 0.418 111 A N -0.857 121.976 122.820 0.021 0.000 2.216 111 A HA 0.102 4.422 4.320 -0.000 0.000 0.214 111 A C 1.515 179.171 177.584 0.120 0.000 1.160 111 A CA 1.341 53.382 52.037 0.006 0.000 0.725 111 A CB -0.386 18.539 19.000 -0.125 0.000 0.784 111 A HN 0.705 nan 8.150 nan 0.000 0.472 112 G N -2.734 106.171 108.800 0.174 0.000 2.211 112 G HA2 0.178 4.138 3.960 -0.000 0.000 0.201 112 G HA3 0.178 4.138 3.960 -0.000 0.000 0.201 112 G C 0.433 175.478 174.900 0.242 0.000 0.997 112 G CA 0.121 45.336 45.100 0.191 0.000 0.652 112 G HN 1.498 nan 8.290 nan 0.000 0.500 113 A N 0.272 123.287 122.820 0.326 0.000 2.425 113 A HA 0.669 4.989 4.320 -0.000 0.000 0.242 113 A C 1.241 178.923 177.584 0.164 0.000 1.077 113 A CA 1.089 53.246 52.037 0.201 0.000 0.781 113 A CB 0.351 19.430 19.000 0.132 0.000 1.020 113 A HN 0.358 nan 8.150 nan 0.000 0.494 114 K N 0.039 120.539 120.400 0.167 0.000 2.262 114 K HA 0.085 4.405 4.320 -0.000 0.000 0.200 114 K C 0.532 177.232 176.600 0.166 0.000 1.049 114 K CA 0.922 57.333 56.287 0.207 0.000 0.979 114 K CB 0.198 32.930 32.500 0.387 0.000 0.773 114 K HN 0.624 nan 8.250 nan 0.000 0.474 115 K N 0.545 121.052 120.400 0.178 0.000 2.551 115 K HA 0.317 4.637 4.320 -0.000 0.000 0.269 115 K C -1.850 174.800 176.600 0.083 0.000 0.949 115 K CA -0.568 55.801 56.287 0.135 0.000 0.849 115 K CB 2.433 35.065 32.500 0.220 0.000 1.411 115 K HN -0.249 nan 8.250 nan 0.000 0.432 116 V N 3.702 123.664 119.914 0.079 0.000 2.656 116 V HA 0.494 4.613 4.120 -0.000 0.000 0.307 116 V C -0.756 175.370 176.094 0.054 0.000 1.051 116 V CA -0.934 61.396 62.300 0.049 0.000 0.893 116 V CB 1.653 33.544 31.823 0.114 0.000 0.999 116 V HN 0.681 nan 8.190 nan 0.000 0.426 117 L N 5.962 127.188 121.223 0.004 0.000 2.345 117 L HA 0.624 4.964 4.340 -0.000 0.000 0.274 117 L C -0.725 176.154 176.870 0.015 0.000 0.999 117 L CA -0.413 54.433 54.840 0.011 0.000 0.849 117 L CB 0.946 42.980 42.059 -0.042 0.000 1.220 117 L HN 0.583 nan 8.230 nan 0.000 0.422 118 I N 3.631 124.241 120.570 0.067 0.000 2.416 118 I HA 0.082 4.252 4.170 -0.000 0.000 0.288 118 I C 1.214 177.394 176.117 0.106 0.000 1.051 118 I CA -0.119 61.234 61.300 0.088 0.000 1.375 118 I CB 1.486 39.550 38.000 0.107 0.000 1.407 118 I HN 0.610 nan 8.210 nan 0.000 0.516 119 T N 3.091 117.715 114.554 0.116 0.000 3.467 119 T HA 0.637 4.987 4.350 -0.000 0.000 0.232 119 T C 0.027 174.857 174.700 0.218 0.000 0.876 119 T CA -0.295 61.945 62.100 0.232 0.000 0.939 119 T CB -0.437 68.568 68.868 0.228 0.000 1.165 119 T HN 0.767 nan 8.240 nan 0.000 0.615 120 A N 0.872 123.791 122.820 0.165 0.000 2.515 120 A HA 0.750 5.070 4.320 -0.000 0.000 0.292 120 A C -3.028 174.602 177.584 0.077 0.000 1.065 120 A CA -1.532 50.553 52.037 0.080 0.000 0.641 120 A CB 0.264 19.280 19.000 0.026 0.000 1.306 120 A HN 0.238 nan 8.150 nan 0.000 0.441 121 P HA 0.284 nan 4.420 nan 0.000 0.310 121 P C -0.822 176.496 177.300 0.031 0.000 1.309 121 P CA 0.175 63.294 63.100 0.031 0.000 0.753 121 P CB 0.277 31.983 31.700 0.010 0.000 1.491 122 K N -0.659 119.755 120.400 0.023 0.000 2.501 122 K HA 0.597 4.917 4.320 -0.000 0.000 0.252 122 K C 0.212 176.820 176.600 0.014 0.000 0.934 122 K CA -0.121 56.175 56.287 0.014 0.000 0.797 122 K CB 1.470 33.979 32.500 0.015 0.000 1.270 122 K HN 0.823 nan 8.250 nan 0.000 0.431 123 G N 2.178 110.981 108.800 0.005 0.000 2.527 123 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.227 123 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.227 123 G C -0.791 174.108 174.900 -0.002 0.000 1.291 123 G CA -0.043 45.059 45.100 0.004 0.000 0.904 123 G HN 0.597 nan 8.290 nan 0.000 0.577 124 D N 0.916 121.316 120.400 -0.000 0.000 2.608 124 D HA 0.476 5.116 4.640 -0.000 0.000 0.224 124 D C 0.411 176.709 176.300 -0.004 0.000 1.123 124 D CA 0.040 54.036 54.000 -0.007 0.000 1.030 124 D CB -0.659 40.138 40.800 -0.005 0.000 1.093 124 D HN 0.523 nan 8.370 nan 0.000 0.497 125 I N 2.667 123.232 120.570 -0.009 0.000 2.418 125 I HA 0.296 4.465 4.170 -0.000 0.000 0.287 125 I C -2.030 174.061 176.117 -0.042 0.000 1.008 125 I CA -2.487 58.813 61.300 -0.001 0.000 1.104 125 I CB 2.059 40.071 38.000 0.021 0.000 1.264 125 I HN 0.045 nan 8.210 nan 0.000 0.438 126 P HA 0.018 nan 4.420 nan 0.000 0.260 126 P C -0.795 176.305 177.300 -0.333 0.000 1.185 126 P CA 0.391 63.371 63.100 -0.200 0.000 0.763 126 P CB 0.319 32.006 31.700 -0.022 0.000 0.776 127 T N 3.791 118.055 114.554 -0.484 0.000 2.823 127 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 127 T C -0.765 173.593 174.700 -0.571 0.000 0.998 127 T CA -0.157 61.733 62.100 -0.349 0.000 0.994 127 T CB 0.446 69.218 68.868 -0.160 0.000 0.960 127 T HN 0.123 nan 8.240 nan 0.000 0.448 128 Y N 0.524 120.847 120.300 0.039 0.000 2.492 128 Y HA 0.611 5.161 4.550 -0.000 0.000 0.346 128 Y C -0.516 175.388 175.900 0.007 0.000 0.997 128 Y CA -1.149 56.967 58.100 0.027 0.000 1.025 128 Y CB 1.830 40.308 38.460 0.030 0.000 1.263 128 Y HN 0.313 nan 8.280 nan 0.000 0.454 129 V N 3.550 123.561 119.914 0.161 0.000 2.483 129 V HA 0.326 4.446 4.120 -0.000 0.000 0.297 129 V C -0.536 175.596 176.094 0.063 0.000 1.027 129 V CA -1.068 61.279 62.300 0.079 0.000 0.855 129 V CB 1.787 33.635 31.823 0.042 0.000 0.995 129 V HN 0.598 nan 8.190 nan 0.000 0.424 130 V N 5.015 124.944 119.914 0.025 0.000 2.540 130 V HA 0.399 4.519 4.120 -0.000 0.000 0.297 130 V C 1.470 177.571 176.094 0.013 0.000 1.024 130 V CA 1.806 64.110 62.300 0.006 0.000 1.105 130 V CB 0.405 32.211 31.823 -0.028 0.000 0.938 130 V HN 1.316 nan 8.190 nan 0.000 0.482 131 G N 3.501 112.312 108.800 0.019 0.000 2.194 131 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.236 131 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.236 131 G C 0.351 175.268 174.900 0.028 0.000 0.987 131 G CA 0.281 45.395 45.100 0.023 0.000 0.635 131 G HN 0.661 nan 8.290 nan 0.000 0.520 132 V N 0.164 120.098 119.914 0.035 0.000 3.029 132 V HA 0.259 4.379 4.120 -0.000 0.000 0.230 132 V C 1.384 177.510 176.094 0.053 0.000 1.254 132 V CA 1.862 64.183 62.300 0.034 0.000 1.276 132 V CB 0.415 32.250 31.823 0.020 0.000 1.080 132 V HN 0.761 nan 8.190 nan 0.000 0.495 133 N N -0.109 118.645 118.700 0.090 0.000 2.286 133 N HA -0.004 4.736 4.740 -0.000 0.000 0.245 133 N C 1.196 176.835 175.510 0.215 0.000 1.363 133 N CA 0.286 53.416 53.050 0.134 0.000 0.822 133 N CB 0.259 38.825 38.487 0.131 0.000 1.345 133 N HN 0.349 nan 8.380 nan 0.000 0.494 134 E N 1.715 121.998 120.200 0.138 0.000 2.265 134 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 134 E C 0.789 177.396 176.600 0.011 0.000 0.996 134 E CA 1.103 57.536 56.400 0.055 0.000 0.832 134 E CB -0.166 29.524 29.700 -0.018 0.000 0.756 134 E HN 0.598 nan 8.360 nan 0.000 0.491 135 E N 0.423 120.654 120.200 0.052 0.000 2.401 135 E HA -0.058 4.292 4.350 -0.000 0.000 0.199 135 E C 1.771 178.404 176.600 0.056 0.000 1.023 135 E CA 0.744 57.169 56.400 0.043 0.000 0.859 135 E CB -0.173 29.550 29.700 0.039 0.000 0.780 135 E HN 0.515 nan 8.360 nan 0.000 0.523 136 G N 0.246 109.114 108.800 0.114 0.000 2.813 136 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.209 136 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.209 136 G C 0.230 175.217 174.900 0.145 0.000 1.150 136 G CA -0.327 44.875 45.100 0.170 0.000 0.785 136 G HN 0.199 nan 8.290 nan 0.000 0.535 137 Y N 3.009 123.157 120.300 -0.252 0.000 2.497 137 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 137 Y C 0.428 176.234 175.900 -0.157 0.000 1.199 137 Y CA -0.177 57.634 58.100 -0.482 0.000 1.425 137 Y CB 0.792 38.749 38.460 -0.839 0.000 1.291 137 Y HN 0.041 nan 8.280 nan 0.000 0.562 138 T N 1.584 115.503 114.554 -1.059 0.000 2.909 138 T HA 0.160 4.510 4.350 -0.000 0.000 0.299 138 T C 0.206 174.318 174.700 -0.979 0.000 1.073 138 T CA -0.692 60.957 62.100 -0.751 0.000 0.999 138 T CB 1.137 69.812 68.868 -0.322 0.000 1.098 138 T HN 0.816 nan 8.240 nan 0.000 0.477 139 H N 2.081 120.772 119.070 -0.630 0.000 2.518 139 H HA 0.136 4.691 4.556 -0.000 0.000 0.292 139 H C 2.023 177.134 175.328 -0.362 0.000 1.068 139 H CA 1.794 57.567 56.048 -0.458 0.000 1.275 139 H CB -0.356 29.190 29.762 -0.359 0.000 1.375 139 H HN 0.798 nan 8.280 nan 0.000 0.563 140 A N -0.225 122.368 122.820 -0.379 0.000 2.119 140 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 140 A C 0.639 178.073 177.584 -0.250 0.000 1.153 140 A CA 0.624 52.485 52.037 -0.294 0.000 0.692 140 A CB 0.001 18.897 19.000 -0.174 0.000 0.799 140 A HN 0.361 nan 8.150 nan 0.000 0.458 141 D N 0.911 121.165 120.400 -0.244 0.000 2.342 141 D HA 0.145 4.785 4.640 -0.000 0.000 0.260 141 D C 1.459 177.727 176.300 -0.055 0.000 1.278 141 D CA 0.933 54.887 54.000 -0.076 0.000 0.910 141 D CB 1.181 42.025 40.800 0.073 0.000 1.079 141 D HN 0.450 nan 8.370 nan 0.000 0.496 142 T N -0.010 114.517 114.554 -0.045 0.000 2.942 142 T HA 0.050 4.400 4.350 -0.000 0.000 0.265 142 T C 1.098 175.828 174.700 0.049 0.000 1.062 142 T CA 0.450 62.535 62.100 -0.025 0.000 1.139 142 T CB 0.343 69.197 68.868 -0.022 0.000 0.883 142 T HN 0.298 nan 8.240 nan 0.000 0.468 143 I N 2.351 122.964 120.570 0.073 0.000 2.478 143 I HA 0.538 4.708 4.170 -0.000 0.000 0.287 143 I C -0.697 175.497 176.117 0.130 0.000 1.042 143 I CA -1.442 59.918 61.300 0.099 0.000 1.067 143 I CB 2.134 40.186 38.000 0.086 0.000 1.233 143 I HN 0.287 nan 8.210 nan 0.000 0.431 144 I N 1.889 122.552 120.570 0.155 0.000 2.892 144 I HA 0.746 4.916 4.170 -0.000 0.000 0.306 144 I C -0.663 175.538 176.117 0.141 0.000 1.078 144 I CA -0.556 60.863 61.300 0.198 0.000 1.032 144 I CB 2.334 40.538 38.000 0.340 0.000 1.229 144 I HN 0.471 nan 8.210 nan 0.000 0.435 145 S N 1.954 117.728 115.700 0.123 0.000 2.503 145 S HA 0.407 4.877 4.470 -0.000 0.000 0.301 145 S C -0.126 174.545 174.600 0.119 0.000 1.087 145 S CA -0.586 57.672 58.200 0.098 0.000 1.042 145 S CB 1.375 64.608 63.200 0.055 0.000 1.043 145 S HN 0.798 nan 8.310 nan 0.000 0.489 146 N N 2.576 121.356 118.700 0.133 0.000 2.251 146 N HA 0.465 5.205 4.740 -0.000 0.000 0.217 146 N C 0.341 175.975 175.510 0.207 0.000 1.124 146 N CA 0.673 53.798 53.050 0.124 0.000 0.843 146 N CB 0.063 38.564 38.487 0.023 0.000 1.024 146 N HN 1.002 nan 8.380 nan 0.000 0.501 147 A N -0.682 122.241 122.820 0.171 0.000 6.366 147 A HA -0.165 4.155 4.320 -0.000 0.000 0.248 147 A C 0.398 178.108 177.584 0.210 0.000 2.181 147 A CA 0.587 52.712 52.037 0.146 0.000 0.702 147 A CB -2.040 17.025 19.000 0.108 0.000 1.003 147 A HN 0.776 nan 8.150 nan 0.000 0.367 148 S N -1.405 114.360 115.700 0.109 0.000 2.730 148 S HA 0.495 4.965 4.470 -0.000 0.000 0.284 148 S C 1.542 176.175 174.600 0.055 0.000 1.153 148 S CA 0.132 58.326 58.200 -0.010 0.000 0.995 148 S CB 0.785 63.972 63.200 -0.020 0.000 1.058 148 S HN 2.310 nan 8.310 nan 0.000 0.552 149 C N -0.133 119.118 119.300 -0.081 0.000 2.432 149 C HA -0.027 4.433 4.460 -0.000 0.000 0.277 149 C C 2.615 177.719 174.990 0.190 0.000 1.249 149 C CA 1.163 60.295 59.018 0.191 0.000 1.725 149 C CB -2.339 25.561 27.740 0.266 0.000 2.028 149 C HN 0.905 nan 8.230 nan 0.000 0.477 150 T N 1.236 115.892 114.554 0.169 0.000 2.788 150 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 150 T C 1.819 176.433 174.700 -0.144 0.000 1.044 150 T CA 2.301 64.366 62.100 -0.058 0.000 1.139 150 T CB -0.652 68.287 68.868 0.118 0.000 0.867 150 T HN 0.703 nan 8.240 nan 0.000 0.454 151 T N 1.870 116.399 114.554 -0.042 0.000 2.867 151 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 151 T C 1.910 176.572 174.700 -0.063 0.000 1.057 151 T CA 0.973 63.040 62.100 -0.055 0.000 1.136 151 T CB -0.350 68.514 68.868 -0.007 0.000 0.874 151 T HN 0.373 nan 8.240 nan 0.000 0.466 152 N N -0.054 118.645 118.700 -0.001 0.000 2.396 152 N HA -0.015 4.725 4.740 -0.000 0.000 0.180 152 N C 1.895 177.371 175.510 -0.058 0.000 1.028 152 N CA 0.505 53.565 53.050 0.017 0.000 0.893 152 N CB -0.192 38.380 38.487 0.141 0.000 0.967 152 N HN 0.396 nan 8.380 nan 0.000 0.440 153 C N -0.726 118.460 119.300 -0.190 0.000 2.522 153 C HA 0.225 4.685 4.460 -0.000 0.000 0.280 153 C C 2.318 177.200 174.990 -0.181 0.000 1.303 153 C CA -0.002 58.861 59.018 -0.257 0.000 1.709 153 C CB -1.004 26.239 27.740 -0.827 0.000 2.071 153 C HN 0.394 nan 8.230 nan 0.000 0.492 154 L N 2.169 123.210 121.223 -0.303 0.000 2.007 154 L HA 0.185 4.525 4.340 -0.000 0.000 0.205 154 L C 2.802 179.277 176.870 -0.658 0.000 1.073 154 L CA 2.504 57.019 54.840 -0.542 0.000 0.744 154 L CB -1.203 40.639 42.059 -0.362 0.000 0.898 154 L HN 0.385 nan 8.230 nan 0.000 0.435 155 A N 0.176 122.793 122.820 -0.338 0.000 1.881 155 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 155 A C 0.114 177.577 177.584 -0.202 0.000 1.215 155 A CA 2.618 54.516 52.037 -0.233 0.000 0.648 155 A CB -2.314 16.616 19.000 -0.116 0.000 0.832 155 A HN 0.432 nan 8.150 nan 0.000 0.455 156 P HA -0.200 nan 4.420 nan 0.000 0.215 156 P C 1.469 178.779 177.300 0.015 0.000 1.163 156 P CA 1.825 64.906 63.100 -0.031 0.000 0.894 156 P CB -0.286 31.424 31.700 0.016 0.000 0.791 157 F N -2.331 117.584 119.950 -0.059 0.000 2.615 157 F HA 0.081 4.608 4.527 -0.000 0.000 0.297 157 F C 1.608 177.495 175.800 0.146 0.000 1.124 157 F CA 0.372 58.358 58.000 -0.024 0.000 1.451 157 F CB -1.591 37.142 39.000 -0.446 0.000 1.103 157 F HN -0.299 nan 8.300 nan 0.000 0.569 158 V N 1.302 120.996 119.914 -0.367 0.000 2.453 158 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 158 V C 2.679 178.769 176.094 -0.007 0.000 1.048 158 V CA 2.105 64.290 62.300 -0.192 0.000 1.049 158 V CB -0.667 30.972 31.823 -0.307 0.000 0.672 158 V HN 0.441 nan 8.190 nan 0.000 0.457 159 K N -0.019 120.372 120.400 -0.016 0.000 2.097 159 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 159 K C 1.980 178.624 176.600 0.073 0.000 1.049 159 K CA 1.597 57.898 56.287 0.022 0.000 0.933 159 K CB -0.095 32.414 32.500 0.016 0.000 0.717 159 K HN 0.341 nan 8.250 nan 0.000 0.442 160 V N 1.470 121.479 119.914 0.158 0.000 2.379 160 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 160 V C 2.264 178.453 176.094 0.159 0.000 1.044 160 V CA 1.388 63.799 62.300 0.184 0.000 1.036 160 V CB -0.316 31.724 31.823 0.362 0.000 0.664 160 V HN 0.308 nan 8.190 nan 0.000 0.453 161 L N 0.088 121.480 121.223 0.281 0.000 2.083 161 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 161 L C 2.348 179.332 176.870 0.190 0.000 1.083 161 L CA 1.938 56.960 54.840 0.304 0.000 0.752 161 L CB -0.551 41.713 42.059 0.342 0.000 0.899 161 L HN 0.401 nan 8.230 nan 0.000 0.433 162 D N -0.471 119.993 120.400 0.108 0.000 2.097 162 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 162 D C 2.274 178.578 176.300 0.007 0.000 0.984 162 D CA 1.218 55.253 54.000 0.058 0.000 0.826 162 D CB 0.108 40.928 40.800 0.032 0.000 0.973 162 D HN 0.306 nan 8.370 nan 0.000 0.460 163 Q N -0.346 119.442 119.800 -0.020 0.000 2.050 163 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 163 Q C 2.038 177.940 176.000 -0.163 0.000 0.980 163 Q CA 1.153 56.915 55.803 -0.068 0.000 0.840 163 Q CB -0.088 28.617 28.738 -0.055 0.000 0.898 163 Q HN 0.076 nan 8.270 nan 0.000 0.424 164 K N -0.391 119.831 120.400 -0.297 0.000 2.186 164 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 164 K C 0.977 177.046 176.600 -0.883 0.000 1.052 164 K CA 0.995 56.872 56.287 -0.682 0.000 0.965 164 K CB 0.348 32.215 32.500 -1.056 0.000 0.746 164 K HN 0.131 nan 8.250 nan 0.000 0.457 165 F N -1.509 118.419 119.950 -0.036 0.000 2.834 165 F HA 0.357 4.884 4.527 -0.000 0.000 0.332 165 F C 0.405 176.196 175.800 -0.015 0.000 1.056 165 F CA -0.106 57.874 58.000 -0.033 0.000 1.178 165 F CB 0.767 39.739 39.000 -0.047 0.000 1.037 165 F HN -0.064 nan 8.300 nan 0.000 0.580 166 G N 2.658 111.530 108.800 0.119 0.000 3.316 166 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.445 166 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.445 166 G C -0.521 174.433 174.900 0.090 0.000 1.002 166 G CA -0.727 44.419 45.100 0.078 0.000 0.818 166 G HN 0.226 nan 8.290 nan 0.000 0.404 167 I N 3.136 123.749 120.570 0.071 0.000 2.416 167 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 167 I C 1.731 177.871 176.117 0.038 0.000 1.051 167 I CA -0.614 60.722 61.300 0.060 0.000 1.375 167 I CB 0.922 38.953 38.000 0.052 0.000 1.407 167 I HN 0.480 nan 8.210 nan 0.000 0.516 168 I N 5.724 126.314 120.570 0.034 0.000 2.429 168 I HA 0.001 4.171 4.170 -0.000 0.000 0.247 168 I C 0.839 176.966 176.117 0.017 0.000 1.099 168 I CA 0.790 62.104 61.300 0.023 0.000 1.422 168 I CB -0.021 37.991 38.000 0.021 0.000 1.112 168 I HN 0.610 nan 8.210 nan 0.000 0.430 169 K N 0.544 120.955 120.400 0.017 0.000 2.658 169 K HA 0.617 4.937 4.320 -0.000 0.000 0.293 169 K C -1.108 175.501 176.600 0.014 0.000 1.026 169 K CA -0.621 55.673 56.287 0.012 0.000 0.871 169 K CB 1.876 34.381 32.500 0.008 0.000 1.524 169 K HN 0.059 nan 8.250 nan 0.000 0.400 170 G N -0.314 108.492 108.800 0.010 0.000 2.495 170 G HA2 0.502 4.462 3.960 -0.000 0.000 0.294 170 G HA3 0.502 4.462 3.960 -0.000 0.000 0.294 170 G C -1.792 173.113 174.900 0.008 0.000 1.397 170 G CA -0.117 44.991 45.100 0.014 0.000 0.790 170 G HN 0.674 nan 8.290 nan 0.000 0.486 171 T N -1.168 113.394 114.554 0.012 0.000 2.883 171 T HA 0.720 5.070 4.350 -0.000 0.000 0.301 171 T C -0.783 173.926 174.700 0.014 0.000 1.158 171 T CA -0.299 61.806 62.100 0.008 0.000 1.007 171 T CB 1.487 70.359 68.868 0.007 0.000 1.186 171 T HN 1.323 nan 8.240 nan 0.000 0.499 172 M N 1.034 120.640 119.600 0.010 0.000 2.531 172 M HA 0.800 5.280 4.480 -0.000 0.000 0.286 172 M C -1.271 175.039 176.300 0.017 0.000 1.232 172 M CA -0.417 54.894 55.300 0.017 0.000 0.877 172 M CB 2.273 34.881 32.600 0.012 0.000 1.726 172 M HN 0.362 nan 8.290 nan 0.000 0.463 173 T N 0.941 115.508 114.554 0.022 0.000 2.928 173 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 173 T C -1.245 173.479 174.700 0.041 0.000 1.000 173 T CA -0.602 61.512 62.100 0.025 0.000 0.989 173 T CB 1.768 70.644 68.868 0.013 0.000 1.005 173 T HN 0.835 nan 8.240 nan 0.000 0.442 174 T N 2.191 116.788 114.554 0.071 0.000 2.792 174 T HA 0.462 4.811 4.350 -0.000 0.000 0.280 174 T C -0.277 174.491 174.700 0.115 0.000 0.990 174 T CA -0.401 61.773 62.100 0.123 0.000 0.960 174 T CB 0.599 69.608 68.868 0.234 0.000 0.939 174 T HN 0.479 nan 8.240 nan 0.000 0.439 175 T N 6.056 120.650 114.554 0.067 0.000 2.794 175 T HA 0.237 4.587 4.350 -0.000 0.000 0.304 175 T C -0.451 174.279 174.700 0.049 0.000 0.973 175 T CA -0.325 61.803 62.100 0.046 0.000 0.972 175 T CB -0.344 68.519 68.868 -0.008 0.000 0.952 175 T HN 0.539 nan 8.240 nan 0.000 0.509 176 H N 2.039 121.105 119.070 -0.007 0.000 2.457 176 H HA 0.402 4.958 4.556 -0.000 0.000 0.335 176 H C 0.077 175.373 175.328 -0.053 0.000 1.115 176 H CA -0.419 55.605 56.048 -0.039 0.000 1.219 176 H CB 1.464 31.227 29.762 0.002 0.000 1.471 176 H HN 0.447 nan 8.280 nan 0.000 0.491 177 S N 3.331 118.935 115.700 -0.158 0.000 2.573 177 S HA 0.025 4.495 4.470 -0.000 0.000 0.277 177 S C -0.370 174.277 174.600 0.078 0.000 1.346 177 S CA -0.336 57.780 58.200 -0.140 0.000 1.034 177 S CB -0.004 63.015 63.200 -0.303 0.000 0.879 177 S HN 0.475 nan 8.310 nan 0.000 0.528 178 Y N 0.399 120.759 120.300 0.101 0.000 2.330 178 Y HA 0.574 5.124 4.550 -0.000 0.000 0.341 178 Y C 0.674 176.628 175.900 0.089 0.000 1.278 178 Y CA -0.976 57.176 58.100 0.087 0.000 1.453 178 Y CB -0.362 38.124 38.460 0.043 0.000 1.342 178 Y HN 0.584 nan 8.280 nan 0.000 0.590 179 T N -2.702 112.038 114.554 0.309 0.000 2.883 179 T HA 0.488 4.838 4.350 -0.000 0.000 0.296 179 T C 0.980 175.784 174.700 0.173 0.000 1.117 179 T CA -0.556 61.666 62.100 0.204 0.000 1.006 179 T CB 1.282 70.217 68.868 0.112 0.000 1.191 179 T HN 0.970 nan 8.240 nan 0.000 0.508 180 G N 0.011 108.888 108.800 0.128 0.000 2.516 180 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.221 180 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.221 180 G C 0.939 175.885 174.900 0.077 0.000 1.107 180 G CA 1.114 46.269 45.100 0.092 0.000 0.747 180 G HN 0.900 nan 8.290 nan 0.000 0.567 181 D N -0.657 119.794 120.400 0.084 0.000 2.348 181 D HA 0.024 4.664 4.640 -0.000 0.000 0.216 181 D C 1.512 177.916 176.300 0.174 0.000 0.970 181 D CA 0.282 54.347 54.000 0.110 0.000 0.889 181 D CB 0.103 40.966 40.800 0.106 0.000 0.912 181 D HN 0.380 nan 8.370 nan 0.000 0.524 182 Q N -0.084 119.779 119.800 0.104 0.000 2.212 182 Q HA 0.372 4.712 4.340 -0.000 0.000 0.238 182 Q C -0.148 175.879 176.000 0.044 0.000 0.955 182 Q CA -0.696 55.139 55.803 0.054 0.000 0.906 182 Q CB 1.300 30.047 28.738 0.015 0.000 1.215 182 Q HN 0.013 nan 8.270 nan 0.000 0.478 183 R N 1.250 121.759 120.500 0.015 0.000 2.368 183 R HA 0.118 4.458 4.340 -0.000 0.000 0.302 183 R C 0.784 177.048 176.300 -0.059 0.000 1.002 183 R CA -0.337 55.764 56.100 0.002 0.000 0.929 183 R CB 1.027 31.343 30.300 0.027 0.000 1.073 183 R HN 0.550 nan 8.270 nan 0.000 0.464 184 L N 3.079 124.263 121.223 -0.065 0.000 1.989 184 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 184 L C 0.340 177.162 176.870 -0.079 0.000 1.071 184 L CA 2.040 56.821 54.840 -0.100 0.000 0.749 184 L CB -0.039 41.977 42.059 -0.072 0.000 0.890 184 L HN 0.441 nan 8.230 nan 0.000 0.431 185 L N -0.561 120.634 121.223 -0.047 0.000 2.354 185 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 185 L C -0.723 176.133 176.870 -0.023 0.000 1.008 185 L CA -1.343 53.476 54.840 -0.035 0.000 0.819 185 L CB 1.486 43.529 42.059 -0.026 0.000 1.339 185 L HN -0.159 nan 8.230 nan 0.000 0.420 186 D N 2.440 122.828 120.400 -0.020 0.000 2.819 186 D HA 0.251 4.891 4.640 -0.000 0.000 0.236 186 D C -0.117 176.182 176.300 -0.001 0.000 1.181 186 D CA 0.876 54.869 54.000 -0.012 0.000 0.855 186 D CB 0.413 41.207 40.800 -0.011 0.000 1.146 186 D HN 0.651 nan 8.370 nan 0.000 0.540 187 A N 1.861 124.687 122.820 0.011 0.000 2.581 187 A HA 0.666 4.986 4.320 -0.000 0.000 0.290 187 A C 0.233 177.843 177.584 0.044 0.000 1.119 187 A CA -0.423 51.627 52.037 0.020 0.000 0.670 187 A CB 0.778 19.789 19.000 0.018 0.000 1.280 187 A HN 0.484 nan 8.150 nan 0.000 0.425 191 R N 1.603 122.156 120.500 0.089 0.000 2.105 191 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 191 R C 0.150 176.564 176.300 0.191 0.000 1.135 191 R CA 1.551 57.711 56.100 0.099 0.000 0.967 191 R CB 0.020 30.330 30.300 0.017 0.000 0.861 191 R HN 0.228 nan 8.270 nan 0.000 0.442 192 D N 1.338 121.992 120.400 0.423 0.000 2.422 192 D HA 0.068 4.708 4.640 -0.000 0.000 0.227 192 D C 0.993 177.284 176.300 -0.016 0.000 1.190 192 D CA -0.217 53.855 54.000 0.121 0.000 0.905 192 D CB 0.853 41.651 40.800 -0.002 0.000 1.034 192 D HN 0.219 nan 8.370 nan 0.000 0.507 193 L N 3.116 124.342 121.223 0.006 0.000 2.450 193 L HA -0.159 4.181 4.340 -0.000 0.000 0.225 193 L C 2.315 179.151 176.870 -0.056 0.000 1.145 193 L CA 0.832 55.664 54.840 -0.014 0.000 0.801 193 L CB -0.111 41.947 42.059 -0.002 0.000 0.924 193 L HN 0.284 nan 8.230 nan 0.000 0.447 194 R N -0.576 119.868 120.500 -0.092 0.000 2.146 194 R HA 0.067 4.407 4.340 -0.000 0.000 0.206 194 R C 2.029 178.235 176.300 -0.156 0.000 1.049 194 R CA 0.155 56.197 56.100 -0.095 0.000 1.029 194 R CB -0.018 30.238 30.300 -0.073 0.000 0.949 194 R HN 0.296 nan 8.270 nan 0.000 0.471 195 R N 0.752 121.073 120.500 -0.299 0.000 2.316 195 R HA 0.088 4.428 4.340 -0.000 0.000 0.202 195 R C 1.746 177.813 176.300 -0.389 0.000 1.029 195 R CA 0.655 56.496 56.100 -0.432 0.000 1.018 195 R CB 0.064 29.875 30.300 -0.814 0.000 0.888 195 R HN 0.130 nan 8.270 nan 0.000 0.471 196 A N 1.047 123.718 122.820 -0.248 0.000 2.119 196 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 196 A C 0.627 178.184 177.584 -0.044 0.000 1.152 196 A CA 0.419 52.420 52.037 -0.061 0.000 0.708 196 A CB 0.126 19.133 19.000 0.011 0.000 0.805 196 A HN 0.010 nan 8.150 nan 0.000 0.460 197 R N 0.023 120.483 120.500 -0.067 0.000 2.410 197 R HA 0.475 4.815 4.340 -0.000 0.000 0.288 197 R C 0.256 176.525 176.300 -0.052 0.000 1.051 197 R CA 0.127 56.199 56.100 -0.047 0.000 1.021 197 R CB -0.050 30.226 30.300 -0.041 0.000 1.032 197 R HN 0.219 nan 8.270 nan 0.000 0.481 198 A N 2.126 124.919 122.820 -0.046 0.000 2.550 198 A HA 0.023 4.343 4.320 -0.000 0.000 0.273 198 A C 1.457 178.997 177.584 -0.074 0.000 1.017 198 A CA 0.906 52.907 52.037 -0.060 0.000 0.910 198 A CB -0.328 18.644 19.000 -0.046 0.000 0.891 198 A HN 0.865 nan 8.150 nan 0.000 0.507 199 A N 2.208 124.956 122.820 -0.120 0.000 2.015 199 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 199 A C 1.878 179.385 177.584 -0.129 0.000 1.163 199 A CA 1.849 53.805 52.037 -0.135 0.000 0.646 199 A CB -0.551 18.313 19.000 -0.227 0.000 0.806 199 A HN 0.963 nan 8.150 nan 0.000 0.448 200 C N -0.888 118.302 119.300 -0.183 0.000 2.618 200 C HA 0.328 4.788 4.460 -0.000 0.000 0.264 200 C C 1.932 176.922 174.990 -0.000 0.000 1.334 200 C CA 0.062 59.035 59.018 -0.073 0.000 1.731 200 C CB -1.301 26.373 27.740 -0.111 0.000 1.852 200 C HN 0.584 nan 8.230 nan 0.000 0.566 201 L N 0.179 121.392 121.223 -0.017 0.000 2.638 201 L HA 0.228 4.568 4.340 -0.000 0.000 0.232 201 L C -0.086 176.789 176.870 0.008 0.000 1.099 201 L CA 0.535 55.374 54.840 -0.002 0.000 0.883 201 L CB -0.297 41.754 42.059 -0.014 0.000 1.136 201 L HN 0.336 nan 8.230 nan 0.000 0.492 202 N N -0.665 118.043 118.700 0.012 0.000 2.509 202 N HA 0.526 5.266 4.740 -0.000 0.000 0.280 202 N C -1.072 174.456 175.510 0.031 0.000 1.306 202 N CA -0.612 52.447 53.050 0.015 0.000 0.782 202 N CB 2.281 40.769 38.487 0.000 0.000 1.493 202 N HN -0.107 nan 8.380 nan 0.000 0.498 203 I N 1.353 121.938 120.570 0.025 0.000 2.312 203 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 203 I C -0.859 175.268 176.117 0.017 0.000 1.008 203 I CA -0.735 60.583 61.300 0.030 0.000 1.226 203 I CB 1.018 39.033 38.000 0.025 0.000 1.371 203 I HN 0.125 nan 8.210 nan 0.000 0.468 204 V N 8.843 128.768 119.914 0.018 0.000 2.313 204 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 204 V C -2.296 173.794 176.094 -0.007 0.000 1.017 204 V CA -1.830 60.469 62.300 -0.003 0.000 0.823 204 V CB 1.079 32.893 31.823 -0.015 0.000 1.010 204 V HN 0.545 nan 8.190 nan 0.000 0.443 205 P HA 0.372 nan 4.420 nan 0.000 0.275 205 P C -0.208 177.076 177.300 -0.025 0.000 1.227 205 P CA 0.325 63.418 63.100 -0.011 0.000 0.781 205 P CB 0.913 32.608 31.700 -0.008 0.000 0.906 206 T N 0.538 115.077 114.554 -0.024 0.000 2.853 206 T HA 0.467 4.817 4.350 -0.000 0.000 0.311 206 T C -0.558 174.126 174.700 -0.026 0.000 1.307 206 T CA -0.543 61.535 62.100 -0.036 0.000 1.019 206 T CB 0.537 69.370 68.868 -0.058 0.000 1.264 206 T HN 0.324 nan 8.240 nan 0.000 0.497 207 S N 1.642 117.327 115.700 -0.024 0.000 2.600 207 S HA 0.628 5.098 4.470 -0.000 0.000 0.265 207 S C 0.086 174.672 174.600 -0.024 0.000 1.325 207 S CA -0.337 57.852 58.200 -0.018 0.000 1.002 207 S CB 1.210 64.402 63.200 -0.012 0.000 0.921 207 S HN 0.913 nan 8.310 nan 0.000 0.554 208 T N -0.537 114.007 114.554 -0.018 0.000 2.956 208 T HA 0.598 4.948 4.350 -0.000 0.000 0.312 208 T C 0.622 175.313 174.700 -0.015 0.000 1.151 208 T CA -0.128 61.961 62.100 -0.019 0.000 1.024 208 T CB 1.135 69.997 68.868 -0.009 0.000 1.140 208 T HN 0.883 nan 8.240 nan 0.000 0.473 209 G N 1.220 110.010 108.800 -0.017 0.000 3.126 209 G HA2 0.399 4.359 3.960 -0.000 0.000 0.224 209 G HA3 0.399 4.359 3.960 -0.000 0.000 0.224 209 G C 1.603 176.491 174.900 -0.019 0.000 1.142 209 G CA 0.680 45.770 45.100 -0.016 0.000 0.759 209 G HN 0.982 nan 8.290 nan 0.000 0.550 210 A N 1.390 124.199 122.820 -0.018 0.000 1.958 210 A HA 0.036 4.356 4.320 -0.000 0.000 0.221 210 A C 2.720 180.281 177.584 -0.039 0.000 1.178 210 A CA 2.481 54.502 52.037 -0.027 0.000 0.642 210 A CB -0.617 18.369 19.000 -0.023 0.000 0.816 210 A HN 0.755 nan 8.150 nan 0.000 0.453 211 A N 0.656 123.457 122.820 -0.032 0.000 1.873 211 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 211 A C 2.130 179.694 177.584 -0.034 0.000 1.186 211 A CA 1.920 53.936 52.037 -0.035 0.000 0.616 211 A CB -0.462 18.524 19.000 -0.024 0.000 0.823 211 A HN 0.727 nan 8.150 nan 0.000 0.442 212 K N -0.501 119.883 120.400 -0.027 0.000 2.155 212 K HA 0.164 4.484 4.320 -0.000 0.000 0.203 212 K C 1.961 178.543 176.600 -0.030 0.000 1.052 212 K CA 1.181 57.452 56.287 -0.025 0.000 0.948 212 K CB -0.416 32.072 32.500 -0.020 0.000 0.728 212 K HN 0.241 nan 8.250 nan 0.000 0.448 213 A N 1.802 124.604 122.820 -0.031 0.000 1.969 213 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 213 A C 2.347 179.907 177.584 -0.041 0.000 1.169 213 A CA 1.199 53.217 52.037 -0.033 0.000 0.635 213 A CB -0.604 18.381 19.000 -0.025 0.000 0.810 213 A HN 0.138 nan 8.150 nan 0.000 0.445 214 V N -0.197 119.687 119.914 -0.050 0.000 2.407 214 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 214 V C 2.990 179.053 176.094 -0.051 0.000 1.055 214 V CA 1.840 64.102 62.300 -0.064 0.000 1.049 214 V CB -1.046 30.725 31.823 -0.087 0.000 0.662 214 V HN 0.610 nan 8.190 nan 0.000 0.455 215 A N -0.612 122.183 122.820 -0.042 0.000 2.015 215 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 215 A C 2.203 179.767 177.584 -0.034 0.000 1.163 215 A CA 1.343 53.360 52.037 -0.034 0.000 0.646 215 A CB -0.416 18.568 19.000 -0.028 0.000 0.806 215 A HN 0.506 nan 8.150 nan 0.000 0.448 216 L N -0.193 121.006 121.223 -0.040 0.000 2.046 216 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 216 L C 2.496 179.334 176.870 -0.053 0.000 1.077 216 L CA 1.764 56.574 54.840 -0.051 0.000 0.747 216 L CB -0.355 41.668 42.059 -0.061 0.000 0.896 216 L HN 0.470 nan 8.230 nan 0.000 0.432 217 V N -3.848 116.039 119.914 -0.045 0.000 3.506 217 V HA 0.121 4.241 4.120 -0.000 0.000 0.263 217 V C 0.863 176.948 176.094 -0.014 0.000 1.203 217 V CA 0.235 62.519 62.300 -0.028 0.000 1.133 217 V CB 0.025 31.838 31.823 -0.017 0.000 0.802 217 V HN 0.213 nan 8.190 nan 0.000 0.459 218 L N 0.781 121.991 121.223 -0.023 0.000 2.481 218 L HA 0.424 4.764 4.340 -0.000 0.000 0.255 218 L C -1.974 174.886 176.870 -0.018 0.000 1.192 218 L CA -1.346 53.483 54.840 -0.018 0.000 0.924 218 L CB 1.939 43.981 42.059 -0.028 0.000 1.179 218 L HN 0.008 nan 8.230 nan 0.000 0.491 219 P HA -0.195 nan 4.420 nan 0.000 0.217 219 P C 1.244 178.538 177.300 -0.010 0.000 1.148 219 P CA 1.265 64.357 63.100 -0.013 0.000 0.834 219 P CB 0.236 31.931 31.700 -0.009 0.000 0.783 220 N N -1.123 117.572 118.700 -0.008 0.000 2.443 220 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 220 N C 1.073 176.579 175.510 -0.006 0.000 1.037 220 N CA 0.771 53.818 53.050 -0.005 0.000 0.896 220 N CB -0.478 38.008 38.487 -0.002 0.000 0.959 220 N HN -0.023 nan 8.380 nan 0.000 0.442 221 L N 0.277 121.493 121.223 -0.011 0.000 2.628 221 L HA 0.186 4.526 4.340 -0.000 0.000 0.229 221 L C 0.498 177.359 176.870 -0.015 0.000 1.137 221 L CA 0.161 54.993 54.840 -0.014 0.000 0.909 221 L CB -1.018 41.027 42.059 -0.023 0.000 1.137 221 L HN 0.183 nan 8.230 nan 0.000 0.470 222 K N 0.557 120.949 120.400 -0.013 0.000 2.511 222 K HA 0.127 4.447 4.320 -0.000 0.000 0.280 222 K C 1.279 177.873 176.600 -0.010 0.000 1.008 222 K CA 0.972 57.251 56.287 -0.014 0.000 1.050 222 K CB 0.319 32.812 32.500 -0.012 0.000 0.889 222 K HN 0.329 nan 8.250 nan 0.000 0.484 223 G N 3.563 112.357 108.800 -0.011 0.000 2.196 223 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.268 223 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.268 223 G C 0.618 175.514 174.900 -0.006 0.000 0.975 223 G CA 0.938 46.033 45.100 -0.008 0.000 0.648 223 G HN 0.758 nan 8.290 nan 0.000 0.538 224 K N -0.887 119.509 120.400 -0.007 0.000 2.361 224 K HA 0.442 4.762 4.320 -0.000 0.000 0.194 224 K C 0.811 177.408 176.600 -0.006 0.000 1.032 224 K CA 0.287 56.572 56.287 -0.004 0.000 1.048 224 K CB 0.405 32.904 32.500 -0.002 0.000 0.842 224 K HN 0.411 nan 8.250 nan 0.000 0.526 225 L N 0.068 121.284 121.223 -0.011 0.000 2.350 225 L HA 0.437 4.777 4.340 -0.000 0.000 0.260 225 L C -0.689 176.173 176.870 -0.013 0.000 1.015 225 L CA -1.150 53.683 54.840 -0.013 0.000 0.821 225 L CB 1.833 43.878 42.059 -0.024 0.000 1.370 225 L HN -0.097 nan 8.230 nan 0.000 0.416 226 N N -0.490 118.204 118.700 -0.010 0.000 3.020 226 N HA 0.846 5.586 4.740 -0.000 0.000 0.248 226 N C -1.120 174.386 175.510 -0.006 0.000 1.480 226 N CA 0.237 53.282 53.050 -0.009 0.000 0.874 226 N CB 2.579 41.062 38.487 -0.006 0.000 1.433 226 N HN 0.865 nan 8.380 nan 0.000 0.530 227 G N -0.573 108.224 108.800 -0.005 0.000 2.321 227 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 227 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 227 G C -1.835 173.065 174.900 0.001 0.000 1.287 227 G CA -0.042 45.058 45.100 -0.000 0.000 0.846 227 G HN 0.852 nan 8.290 nan 0.000 0.508 228 I N -2.954 117.619 120.570 0.006 0.000 3.352 228 I HA 0.993 5.163 4.170 -0.000 0.000 0.316 228 I C -0.140 175.987 176.117 0.017 0.000 1.214 228 I CA -1.570 59.733 61.300 0.006 0.000 0.934 228 I CB 1.557 39.558 38.000 0.003 0.000 1.310 228 I HN 1.452 nan 8.210 nan 0.000 0.475 229 A N 2.108 124.935 122.820 0.013 0.000 2.374 229 A HA 0.929 5.249 4.320 -0.000 0.000 0.317 229 A C -1.223 176.377 177.584 0.026 0.000 1.094 229 A CA -0.616 51.438 52.037 0.028 0.000 0.765 229 A CB 1.241 20.244 19.000 0.004 0.000 1.268 229 A HN 0.742 nan 8.150 nan 0.000 0.438 230 L N 3.077 124.330 121.223 0.050 0.000 2.345 230 L HA 0.420 4.760 4.340 -0.000 0.000 0.274 230 L C -0.199 176.714 176.870 0.071 0.000 0.999 230 L CA -0.823 54.043 54.840 0.043 0.000 0.849 230 L CB 1.271 43.351 42.059 0.035 0.000 1.220 230 L HN 0.619 nan 8.230 nan 0.000 0.422 231 R N 2.899 123.435 120.500 0.060 0.000 2.298 231 R HA 0.452 4.792 4.340 -0.000 0.000 0.310 231 R C -0.301 176.059 176.300 0.101 0.000 1.068 231 R CA -0.246 55.912 56.100 0.096 0.000 0.957 231 R CB 1.391 31.733 30.300 0.071 0.000 1.003 231 R HN 0.469 nan 8.270 nan 0.000 0.454 232 V N 0.719 120.705 119.914 0.120 0.000 3.046 232 V HA 0.549 4.669 4.120 -0.000 0.000 0.316 232 V C -2.340 173.862 176.094 0.179 0.000 1.104 232 V CA -2.722 59.647 62.300 0.113 0.000 1.006 232 V CB 2.323 34.189 31.823 0.072 0.000 1.058 232 V HN 0.431 nan 8.190 nan 0.000 0.440 233 P HA 0.157 nan 4.420 nan 0.000 0.246 233 P C -0.187 177.222 177.300 0.182 0.000 1.675 233 P CA 0.630 63.902 63.100 0.287 0.000 0.908 233 P CB -0.878 30.928 31.700 0.176 0.000 1.890 234 T N -3.703 110.826 114.554 -0.043 0.000 2.876 234 T HA 0.413 4.763 4.350 -0.000 0.000 0.289 234 T C -2.219 172.060 174.700 -0.702 0.000 1.014 234 T CA -2.492 59.486 62.100 -0.203 0.000 0.986 234 T CB 2.485 71.283 68.868 -0.117 0.000 1.021 234 T HN -0.177 nan 8.240 nan 0.000 0.458 235 P HA 0.084 nan 4.420 nan 0.000 0.225 235 P C 0.011 177.064 177.300 -0.411 0.000 1.156 235 P CA 0.620 63.273 63.100 -0.744 0.000 0.787 235 P CB 0.129 31.687 31.700 -0.236 0.000 0.802 236 N N -1.534 116.998 118.700 -0.281 0.000 2.745 236 N HA 0.349 5.089 4.740 -0.000 0.000 0.256 236 N C -1.936 173.467 175.510 -0.177 0.000 1.268 236 N CA -0.429 52.505 53.050 -0.193 0.000 0.887 236 N CB 1.304 39.726 38.487 -0.108 0.000 1.575 236 N HN -0.279 nan 8.380 nan 0.000 0.496 237 V N 0.454 120.242 119.914 -0.210 0.000 3.231 237 V HA -0.070 4.050 4.120 -0.000 0.000 0.466 237 V C -0.652 175.251 176.094 -0.319 0.000 0.682 237 V CA 0.061 62.239 62.300 -0.202 0.000 2.006 237 V CB -1.311 30.480 31.823 -0.054 0.000 2.469 237 V HN 0.804 nan 8.190 nan 0.000 0.497 238 S N 2.284 117.625 115.700 -0.599 0.000 2.745 238 S HA 0.945 5.415 4.470 -0.000 0.000 0.306 238 S C -0.575 173.804 174.600 -0.369 0.000 1.137 238 S CA -0.310 57.484 58.200 -0.677 0.000 0.900 238 S CB 2.557 64.992 63.200 -1.276 0.000 1.176 238 S HN 1.700 nan 8.310 nan 0.000 0.520 239 V N 1.769 121.608 119.914 -0.125 0.000 2.777 239 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 239 V C -1.329 174.804 176.094 0.066 0.000 1.112 239 V CA -0.674 61.580 62.300 -0.078 0.000 0.917 239 V CB 1.747 33.164 31.823 -0.676 0.000 1.018 239 V HN 0.845 nan 8.190 nan 0.000 0.426 240 V N 2.623 122.587 119.914 0.083 0.000 2.539 240 V HA 0.766 4.886 4.120 -0.000 0.000 0.292 240 V C -0.515 175.552 176.094 -0.045 0.000 1.045 240 V CA -0.303 62.026 62.300 0.048 0.000 0.945 240 V CB 1.687 33.546 31.823 0.060 0.000 0.993 240 V HN 0.911 nan 8.190 nan 0.000 0.464 241 D N 3.861 124.252 120.400 -0.016 0.000 2.453 241 D HA 0.503 5.143 4.640 -0.000 0.000 0.238 241 D C -1.040 175.278 176.300 0.029 0.000 1.088 241 D CA -0.260 53.721 54.000 -0.032 0.000 0.854 241 D CB 1.565 42.339 40.800 -0.044 0.000 1.076 241 D HN 0.747 nan 8.370 nan 0.000 0.533 242 L N 4.342 125.608 121.223 0.071 0.000 2.322 242 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 242 L C -1.555 175.365 176.870 0.084 0.000 1.014 242 L CA -0.620 54.288 54.840 0.114 0.000 0.815 242 L CB 1.889 44.104 42.059 0.260 0.000 1.247 242 L HN 0.184 nan 8.230 nan 0.000 0.421 243 V N 5.866 125.814 119.914 0.057 0.000 2.444 243 V HA 0.694 4.814 4.120 -0.000 0.000 0.294 243 V C -0.641 175.477 176.094 0.039 0.000 1.022 243 V CA -0.440 61.883 62.300 0.039 0.000 0.850 243 V CB 1.773 33.608 31.823 0.019 0.000 0.992 243 V HN 0.694 nan 8.190 nan 0.000 0.426 244 V N 2.286 122.225 119.914 0.041 0.000 2.841 244 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 244 V C -0.704 175.402 176.094 0.019 0.000 1.090 244 V CA -0.810 61.511 62.300 0.036 0.000 0.930 244 V CB 1.825 33.683 31.823 0.058 0.000 1.014 244 V HN 0.884 nan 8.190 nan 0.000 0.425 245 Q N 2.452 122.262 119.800 0.017 0.000 2.257 245 Q HA 0.719 5.059 4.340 -0.000 0.000 0.255 245 Q C -0.641 175.371 176.000 0.021 0.000 0.920 245 Q CA -0.611 55.197 55.803 0.010 0.000 0.927 245 Q CB 1.945 30.689 28.738 0.010 0.000 1.229 245 Q HN 1.184 nan 8.270 nan 0.000 0.433 246 V N 0.879 120.803 119.914 0.017 0.000 2.994 246 V HA 0.493 4.613 4.120 -0.000 0.000 0.318 246 V C 0.748 176.872 176.094 0.049 0.000 1.085 246 V CA 0.046 62.376 62.300 0.050 0.000 0.998 246 V CB 1.467 33.325 31.823 0.059 0.000 1.063 246 V HN 0.941 nan 8.190 nan 0.000 0.447 247 S N 0.072 115.816 115.700 0.073 0.000 2.446 247 S HA 0.078 4.548 4.470 -0.000 0.000 0.225 247 S C 0.829 175.472 174.600 0.072 0.000 1.016 247 S CA 0.557 58.793 58.200 0.060 0.000 0.943 247 S CB -0.253 62.979 63.200 0.052 0.000 0.786 247 S HN 0.828 nan 8.310 nan 0.000 0.508 248 K N 2.122 122.593 120.400 0.119 0.000 2.253 248 K HA 0.287 4.607 4.320 -0.000 0.000 0.277 248 K C -0.882 175.783 176.600 0.109 0.000 1.053 248 K CA -0.518 55.854 56.287 0.140 0.000 0.892 248 K CB 0.609 33.241 32.500 0.220 0.000 1.102 248 K HN 0.107 nan 8.250 nan 0.000 0.469 249 K N 2.010 122.454 120.400 0.073 0.000 2.485 249 K HA -0.018 4.302 4.320 -0.000 0.000 0.277 249 K C 0.185 176.812 176.600 0.044 0.000 0.990 249 K CA 0.617 56.931 56.287 0.044 0.000 0.994 249 K CB 0.927 33.462 32.500 0.057 0.000 0.906 249 K HN 0.607 nan 8.250 nan 0.000 0.488 250 T N 1.380 115.919 114.554 -0.026 0.000 2.648 250 T HA 0.668 5.018 4.350 -0.000 0.000 0.304 250 T C -1.924 172.803 174.700 0.044 0.000 1.312 250 T CA -0.861 61.184 62.100 -0.091 0.000 1.023 250 T CB 0.560 69.087 68.868 -0.568 0.000 1.612 250 T HN 0.423 nan 8.240 nan 0.000 0.487 251 F N -0.719 119.140 119.950 -0.151 0.000 2.643 251 F HA 0.872 5.399 4.527 -0.000 0.000 0.314 251 F C 1.103 176.830 175.800 -0.123 0.000 1.096 251 F CA -0.760 57.175 58.000 -0.110 0.000 0.953 251 F CB 0.401 39.366 39.000 -0.058 0.000 1.345 251 F HN 0.636 nan 8.300 nan 0.000 0.468 252 A N 0.129 122.986 122.820 0.061 0.000 1.903 252 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 252 A C 1.973 179.524 177.584 -0.055 0.000 1.191 252 A CA 2.381 54.405 52.037 -0.021 0.000 0.638 252 A CB -0.802 18.221 19.000 0.039 0.000 0.823 252 A HN 0.808 nan 8.150 nan 0.000 0.451 253 E N -0.516 119.727 120.200 0.071 0.000 2.106 253 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 253 E C 1.944 178.445 176.600 -0.165 0.000 0.984 253 E CA 1.244 57.669 56.400 0.041 0.000 0.806 253 E CB -0.326 29.500 29.700 0.209 0.000 0.750 253 E HN 0.796 nan 8.360 nan 0.000 0.458 254 E N -0.272 119.563 120.200 -0.609 0.000 2.077 254 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 254 E C 1.966 178.370 176.600 -0.327 0.000 0.989 254 E CA 1.195 57.210 56.400 -0.642 0.000 0.800 254 E CB 0.151 29.101 29.700 -1.250 0.000 0.746 254 E HN 0.053 nan 8.360 nan 0.000 0.452 255 V N 1.411 121.086 119.914 -0.399 0.000 2.295 255 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 255 V C 1.874 177.703 176.094 -0.441 0.000 1.049 255 V CA 2.276 64.329 62.300 -0.411 0.000 1.024 255 V CB -0.720 30.834 31.823 -0.448 0.000 0.648 255 V HN 0.359 nan 8.190 nan 0.000 0.447 256 N N 0.190 118.771 118.700 -0.198 0.000 2.120 256 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 256 N C 1.941 177.442 175.510 -0.014 0.000 1.024 256 N CA 1.202 54.249 53.050 -0.006 0.000 0.852 256 N CB -0.313 38.207 38.487 0.054 0.000 1.003 256 N HN 0.487 nan 8.380 nan 0.000 0.424 257 A N 1.268 124.054 122.820 -0.057 0.000 1.908 257 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 257 A C 2.337 179.904 177.584 -0.029 0.000 1.181 257 A CA 1.732 53.757 52.037 -0.020 0.000 0.627 257 A CB -0.887 18.096 19.000 -0.028 0.000 0.818 257 A HN 0.357 nan 8.150 nan 0.000 0.445 258 A N -1.025 121.731 122.820 -0.106 0.000 1.940 258 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 258 A C 1.900 179.470 177.584 -0.023 0.000 1.176 258 A CA 1.678 53.647 52.037 -0.113 0.000 0.631 258 A CB -0.716 18.185 19.000 -0.166 0.000 0.814 258 A HN 0.448 nan 8.150 nan 0.000 0.446 259 F N 0.007 119.995 119.950 0.062 0.000 2.146 259 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 259 F C 2.526 178.351 175.800 0.043 0.000 1.096 259 F CA 1.137 59.170 58.000 0.056 0.000 1.275 259 F CB -0.703 38.317 39.000 0.033 0.000 1.008 259 F HN 0.157 nan 8.300 nan 0.000 0.480 260 R N 0.270 120.899 120.500 0.215 0.000 2.096 260 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 260 R C 2.015 178.376 176.300 0.102 0.000 1.127 260 R CA 1.467 57.650 56.100 0.138 0.000 0.968 260 R CB -0.586 29.774 30.300 0.099 0.000 0.861 260 R HN 0.369 nan 8.270 nan 0.000 0.440 261 E N 0.429 120.677 120.200 0.080 0.000 2.049 261 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 261 E C 2.127 178.766 176.600 0.065 0.000 1.007 261 E CA 1.777 58.209 56.400 0.053 0.000 0.809 261 E CB -0.017 29.697 29.700 0.024 0.000 0.749 261 E HN 0.182 nan 8.360 nan 0.000 0.450 262 S N 0.355 116.111 115.700 0.092 0.000 2.368 262 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 262 S C 2.069 176.724 174.600 0.092 0.000 1.030 262 S CA 0.917 59.175 58.200 0.096 0.000 0.999 262 S CB -0.212 63.073 63.200 0.142 0.000 0.844 262 S HN 0.401 nan 8.310 nan 0.000 0.459 263 A N 1.915 124.801 122.820 0.108 0.000 1.940 263 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 263 A C 1.559 179.183 177.584 0.067 0.000 1.176 263 A CA 1.630 53.720 52.037 0.088 0.000 0.631 263 A CB -0.453 18.605 19.000 0.096 0.000 0.814 263 A HN 0.379 nan 8.150 nan 0.000 0.446 264 D N -0.769 119.668 120.400 0.062 0.000 2.340 264 D HA 0.037 4.677 4.640 -0.000 0.000 0.220 264 D C 0.756 177.079 176.300 0.039 0.000 1.039 264 D CA 0.286 54.314 54.000 0.047 0.000 0.866 264 D CB 0.097 40.923 40.800 0.043 0.000 0.913 264 D HN 0.481 nan 8.370 nan 0.000 0.523 265 N N 0.142 118.867 118.700 0.042 0.000 2.504 265 N HA -0.068 4.672 4.740 -0.000 0.000 0.115 265 N C 1.494 177.024 175.510 0.033 0.000 1.699 265 N CA -0.182 52.888 53.050 0.033 0.000 1.209 265 N CB 0.051 38.555 38.487 0.029 0.000 0.989 265 N HN -0.036 nan 8.380 nan 0.000 0.366 266 E N 1.669 121.889 120.200 0.033 0.000 2.267 266 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 266 E C 1.010 177.633 176.600 0.038 0.000 0.998 266 E CA 1.173 57.592 56.400 0.032 0.000 0.830 266 E CB -0.204 29.514 29.700 0.030 0.000 0.751 266 E HN 0.420 nan 8.360 nan 0.000 0.491 267 L N 0.964 122.217 121.223 0.049 0.000 2.910 267 L HA 0.242 4.582 4.340 -0.000 0.000 0.252 267 L C 0.838 177.737 176.870 0.049 0.000 1.195 267 L CA -0.494 54.377 54.840 0.051 0.000 1.003 267 L CB 0.234 42.334 42.059 0.068 0.000 1.328 267 L HN -0.067 nan 8.230 nan 0.000 0.540 268 K N 0.990 121.417 120.400 0.044 0.000 2.511 268 K HA 0.110 4.430 4.320 -0.000 0.000 0.280 268 K C 1.257 177.880 176.600 0.038 0.000 1.008 268 K CA 1.165 57.477 56.287 0.042 0.000 1.050 268 K CB 0.342 32.863 32.500 0.035 0.000 0.889 268 K HN 0.259 nan 8.250 nan 0.000 0.484 269 G N 3.678 112.504 108.800 0.044 0.000 2.179 269 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 269 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 269 G C 0.485 175.412 174.900 0.045 0.000 0.977 269 G CA 0.304 45.430 45.100 0.043 0.000 0.641 269 G HN 0.565 nan 8.290 nan 0.000 0.533 270 I N -1.263 119.336 120.570 0.047 0.000 3.812 270 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 270 I C 0.713 176.865 176.117 0.058 0.000 1.206 270 I CA 0.406 61.734 61.300 0.047 0.000 1.370 270 I CB -0.083 37.939 38.000 0.037 0.000 1.328 270 I HN 0.234 nan 8.210 nan 0.000 0.453 271 L N 0.206 121.464 121.223 0.058 0.000 2.365 271 L HA 0.616 4.956 4.340 -0.000 0.000 0.273 271 L C -0.582 176.322 176.870 0.056 0.000 1.000 271 L CA 0.126 54.997 54.840 0.051 0.000 0.819 271 L CB 1.987 44.077 42.059 0.051 0.000 1.284 271 L HN -0.099 nan 8.230 nan 0.000 0.418 272 S N 2.401 118.131 115.700 0.051 0.000 2.599 272 S HA 0.843 5.313 4.470 -0.000 0.000 0.287 272 S C -1.389 173.244 174.600 0.055 0.000 1.105 272 S CA -0.601 57.641 58.200 0.070 0.000 0.899 272 S CB 2.215 65.475 63.200 0.100 0.000 1.100 272 S HN 0.417 nan 8.310 nan 0.000 0.482 273 V N 1.286 121.248 119.914 0.080 0.000 2.483 273 V HA 0.452 4.572 4.120 -0.000 0.000 0.297 273 V C -0.584 175.578 176.094 0.113 0.000 1.027 273 V CA -0.736 61.616 62.300 0.086 0.000 0.855 273 V CB 1.279 33.169 31.823 0.112 0.000 0.995 273 V HN 1.005 nan 8.190 nan 0.000 0.424 274 C N 4.142 123.530 119.300 0.145 0.000 2.303 274 C HA 0.524 4.984 4.460 -0.000 0.000 0.326 274 C C 0.921 176.000 174.990 0.148 0.000 1.285 274 C CA -0.395 58.726 59.018 0.173 0.000 1.675 274 C CB 0.460 28.385 27.740 0.309 0.000 2.289 274 C HN 0.943 nan 8.230 nan 0.000 0.512 275 D N 2.542 123.006 120.400 0.107 0.000 2.369 275 D HA 0.091 4.731 4.640 -0.000 0.000 0.211 275 D C 0.300 176.647 176.300 0.079 0.000 1.077 275 D CA 0.318 54.372 54.000 0.090 0.000 0.842 275 D CB 0.430 41.271 40.800 0.069 0.000 0.947 275 D HN 0.713 nan 8.370 nan 0.000 0.509 276 E N 2.052 122.299 120.200 0.078 0.000 2.301 276 E HA 0.199 4.549 4.350 -0.000 0.000 0.275 276 E C -2.166 174.478 176.600 0.073 0.000 1.030 276 E CA -1.799 54.629 56.400 0.047 0.000 0.852 276 E CB 1.163 30.860 29.700 -0.004 0.000 1.060 276 E HN -0.069 nan 8.360 nan 0.000 0.401 277 P HA 0.104 nan 4.420 nan 0.000 0.244 277 P C -0.731 176.596 177.300 0.045 0.000 1.769 277 P CA 0.269 63.413 63.100 0.073 0.000 1.102 277 P CB -0.053 31.678 31.700 0.052 0.000 1.937 278 L N 2.290 123.550 121.223 0.062 0.000 2.416 278 L HA 0.648 4.988 4.340 -0.000 0.000 0.263 278 L C 0.997 177.866 176.870 -0.002 0.000 1.065 278 L CA -1.269 53.531 54.840 -0.066 0.000 0.798 278 L CB 1.471 43.335 42.059 -0.325 0.000 1.267 278 L HN 0.059 nan 8.230 nan 0.000 0.467 279 V N -3.073 116.743 119.914 -0.164 0.000 3.158 279 V HA 0.397 4.516 4.120 -0.000 0.000 0.315 279 V C 0.954 176.809 176.094 -0.398 0.000 1.148 279 V CA -0.016 62.202 62.300 -0.137 0.000 1.042 279 V CB 1.375 33.173 31.823 -0.040 0.000 1.101 279 V HN 0.922 nan 8.190 nan 0.000 0.448 280 S N 0.994 116.469 115.700 -0.375 0.000 2.381 280 S HA -0.298 4.172 4.470 -0.000 0.000 0.230 280 S C 1.737 176.224 174.600 -0.189 0.000 1.052 280 S CA 2.288 60.284 58.200 -0.340 0.000 1.068 280 S CB -1.061 62.157 63.200 0.030 0.000 0.918 280 S HN 1.027 nan 8.310 nan 0.000 0.448 281 I N 3.074 123.543 120.570 -0.169 0.000 2.315 281 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 281 I C 1.445 177.417 176.117 -0.241 0.000 1.125 281 I CA 1.685 62.888 61.300 -0.162 0.000 1.392 281 I CB -0.466 37.455 38.000 -0.131 0.000 1.065 281 I HN 0.242 nan 8.210 nan 0.000 0.424 282 D N -0.286 119.878 120.400 -0.393 0.000 2.310 282 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 282 D C 1.602 177.491 176.300 -0.685 0.000 0.965 282 D CA 1.220 54.875 54.000 -0.575 0.000 0.879 282 D CB -0.161 40.166 40.800 -0.787 0.000 0.921 282 D HN 0.389 nan 8.370 nan 0.000 0.510 283 F N 0.652 120.415 119.950 -0.313 0.000 2.693 283 F HA 0.179 4.706 4.527 -0.000 0.000 0.303 283 F C 1.129 176.844 175.800 -0.142 0.000 1.097 283 F CA -0.327 57.532 58.000 -0.234 0.000 1.330 283 F CB 0.046 38.867 39.000 -0.298 0.000 1.067 283 F HN -0.428 nan 8.300 nan 0.000 0.565 284 R N -0.651 119.815 120.500 -0.058 0.000 2.570 284 R HA 0.055 4.395 4.340 -0.000 0.000 0.277 284 R C 0.807 177.021 176.300 -0.143 0.000 1.039 284 R CA 0.304 56.355 56.100 -0.083 0.000 1.065 284 R CB 0.300 30.521 30.300 -0.131 0.000 0.964 284 R HN 0.299 nan 8.270 nan 0.000 0.428 285 C N 1.759 120.943 119.300 -0.193 0.000 4.456 285 C HA -0.138 4.322 4.460 -0.000 0.000 0.288 285 C C 0.660 175.540 174.990 -0.183 0.000 1.374 285 C CA 1.084 59.795 59.018 -0.512 0.000 1.956 285 C CB -2.594 24.744 27.740 -0.670 0.000 1.255 285 C HN 0.947 nan 8.230 nan 0.000 0.788 286 T N -2.068 112.541 114.554 0.092 0.000 2.780 286 T HA 0.387 4.737 4.350 -0.000 0.000 0.294 286 T C 0.760 175.657 174.700 0.329 0.000 0.949 286 T CA -0.212 61.994 62.100 0.176 0.000 1.074 286 T CB 1.300 70.289 68.868 0.202 0.000 0.910 286 T HN 0.288 nan 8.240 nan 0.000 0.501 287 D N 1.263 121.841 120.400 0.298 0.000 2.219 287 D HA -0.033 4.606 4.640 -0.000 0.000 0.205 287 D C 1.520 177.922 176.300 0.169 0.000 0.970 287 D CA 0.624 54.790 54.000 0.277 0.000 0.851 287 D CB -0.338 40.588 40.800 0.209 0.000 0.943 287 D HN 0.664 nan 8.370 nan 0.000 0.488 288 V N -0.994 119.014 119.914 0.158 0.000 3.287 288 V HA 0.088 4.208 4.120 -0.000 0.000 0.306 288 V C 1.391 177.571 176.094 0.142 0.000 1.103 288 V CA -0.178 62.197 62.300 0.125 0.000 1.159 288 V CB 1.079 32.974 31.823 0.119 0.000 1.036 288 V HN -0.161 nan 8.190 nan 0.000 0.487 289 S N 0.428 116.194 115.700 0.111 0.000 2.458 289 S HA 0.169 4.639 4.470 -0.000 0.000 0.223 289 S C 0.822 175.498 174.600 0.128 0.000 1.019 289 S CA 0.910 59.182 58.200 0.120 0.000 0.937 289 S CB 0.041 63.283 63.200 0.069 0.000 0.788 289 S HN 1.061 nan 8.310 nan 0.000 0.511 290 S N 0.584 116.348 115.700 0.106 0.000 2.562 290 S HA 0.488 4.958 4.470 -0.000 0.000 0.274 290 S C -1.429 173.199 174.600 0.047 0.000 1.160 290 S CA -0.524 57.725 58.200 0.082 0.000 0.933 290 S CB 1.598 64.847 63.200 0.081 0.000 1.100 290 S HN 0.057 nan 8.310 nan 0.000 0.468 291 T N 5.461 120.031 114.554 0.027 0.000 2.815 291 T HA 0.441 4.791 4.350 -0.000 0.000 0.289 291 T C -0.259 174.393 174.700 -0.080 0.000 1.000 291 T CA -0.543 61.566 62.100 0.015 0.000 0.958 291 T CB 0.460 69.386 68.868 0.098 0.000 0.944 291 T HN 0.541 nan 8.240 nan 0.000 0.442 292 I N 3.013 123.486 120.570 -0.161 0.000 2.496 292 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 292 I C 0.774 176.872 176.117 -0.032 0.000 1.080 292 I CA -0.265 60.882 61.300 -0.254 0.000 1.404 292 I CB 0.449 38.247 38.000 -0.338 0.000 1.403 292 I HN 0.642 nan 8.210 nan 0.000 0.539 293 D N 5.067 125.445 120.400 -0.038 0.000 2.468 293 D HA 0.064 4.704 4.640 -0.000 0.000 0.218 293 D C 1.351 177.684 176.300 0.056 0.000 1.155 293 D CA -0.013 54.055 54.000 0.113 0.000 0.924 293 D CB 0.976 41.858 40.800 0.135 0.000 1.029 293 D HN 0.641 nan 8.370 nan 0.000 0.515 294 S N 1.991 117.742 115.700 0.085 0.000 2.372 294 S HA -0.283 4.187 4.470 -0.000 0.000 0.227 294 S C 1.960 176.601 174.600 0.067 0.000 1.044 294 S CA 1.724 59.973 58.200 0.082 0.000 1.050 294 S CB -0.512 62.745 63.200 0.095 0.000 0.901 294 S HN 0.435 nan 8.310 nan 0.000 0.447 295 S N 1.656 117.401 115.700 0.075 0.000 2.500 295 S HA 0.128 4.598 4.470 -0.000 0.000 0.239 295 S C 1.623 176.251 174.600 0.048 0.000 0.989 295 S CA 0.872 59.110 58.200 0.063 0.000 0.951 295 S CB -0.758 62.486 63.200 0.072 0.000 0.759 295 S HN 0.590 nan 8.310 nan 0.000 0.523 296 L N 0.882 122.127 121.223 0.037 0.000 2.554 296 L HA 0.163 4.503 4.340 -0.000 0.000 0.225 296 L C 0.516 177.382 176.870 -0.008 0.000 1.104 296 L CA 0.000 54.845 54.840 0.008 0.000 0.866 296 L CB -0.532 41.516 42.059 -0.019 0.000 1.047 296 L HN 0.196 nan 8.230 nan 0.000 0.468 297 T N 2.301 116.857 114.554 0.003 0.000 2.902 297 T HA 0.276 4.626 4.350 -0.000 0.000 0.301 297 T C 0.027 174.728 174.700 0.001 0.000 1.012 297 T CA 0.640 62.741 62.100 0.003 0.000 1.151 297 T CB 0.567 69.450 68.868 0.025 0.000 0.946 297 T HN 0.048 nan 8.240 nan 0.000 0.542 298 M N 2.460 122.055 119.600 -0.008 0.000 2.550 298 M HA 0.587 5.067 4.480 -0.000 0.000 0.292 298 M C -1.274 175.014 176.300 -0.019 0.000 1.221 298 M CA -1.046 54.251 55.300 -0.006 0.000 0.873 298 M CB 2.729 35.326 32.600 -0.004 0.000 1.727 298 M HN 0.205 nan 8.290 nan 0.000 0.459 299 V N 3.131 123.038 119.914 -0.012 0.000 2.525 299 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 299 V C -0.756 175.333 176.094 -0.008 0.000 1.034 299 V CA -0.639 61.646 62.300 -0.025 0.000 0.863 299 V CB 1.947 33.750 31.823 -0.032 0.000 0.999 299 V HN 0.773 nan 8.190 nan 0.000 0.423 300 M N 2.477 122.070 119.600 -0.011 0.000 2.436 300 M HA 0.531 5.011 4.480 -0.000 0.000 0.331 300 M C 1.136 177.432 176.300 -0.006 0.000 1.135 300 M CA -0.021 55.276 55.300 -0.005 0.000 0.987 300 M CB 1.041 33.638 32.600 -0.004 0.000 1.687 300 M HN 0.960 nan 8.290 nan 0.000 0.445 301 G N 1.988 110.788 108.800 -0.001 0.000 2.258 301 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.274 301 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.274 301 G C 0.374 175.274 174.900 0.001 0.000 1.021 301 G CA 0.704 45.804 45.100 -0.000 0.000 0.798 301 G HN 0.921 nan 8.290 nan 0.000 0.507 302 D N -1.244 119.158 120.400 0.003 0.000 2.462 302 D HA -0.263 4.377 4.640 -0.000 0.000 0.172 302 D C 0.987 177.276 176.300 -0.018 0.000 1.218 302 D CA 2.202 56.206 54.000 0.007 0.000 1.131 302 D CB -1.189 39.622 40.800 0.019 0.000 1.155 302 D HN 0.829 nan 8.370 nan 0.000 0.443 303 D N -0.068 120.319 120.400 -0.022 0.000 2.520 303 D HA 0.131 4.771 4.640 -0.000 0.000 0.223 303 D C 0.634 176.911 176.300 -0.039 0.000 1.186 303 D CA -0.218 53.761 54.000 -0.035 0.000 0.821 303 D CB -0.231 40.564 40.800 -0.009 0.000 1.072 303 D HN 0.248 nan 8.370 nan 0.000 0.518 304 M N 2.146 121.727 119.600 -0.032 0.000 2.080 304 M HA 0.358 4.837 4.480 -0.000 0.000 0.350 304 M C -1.503 174.776 176.300 -0.035 0.000 1.143 304 M CA -0.579 54.707 55.300 -0.024 0.000 1.064 304 M CB 1.098 33.692 32.600 -0.011 0.000 1.429 304 M HN -0.283 nan 8.290 nan 0.000 0.418 305 V N 5.293 125.181 119.914 -0.043 0.000 2.407 305 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 305 V C -0.162 175.931 176.094 -0.002 0.000 1.037 305 V CA -0.596 61.675 62.300 -0.049 0.000 0.900 305 V CB 1.388 33.156 31.823 -0.093 0.000 0.983 305 V HN 0.729 nan 8.190 nan 0.000 0.459 306 K N 4.220 124.618 120.400 -0.005 0.000 2.307 306 K HA 0.703 5.023 4.320 -0.000 0.000 0.263 306 K C -1.537 175.065 176.600 0.003 0.000 0.973 306 K CA -0.436 55.855 56.287 0.007 0.000 0.846 306 K CB 1.750 34.245 32.500 -0.008 0.000 1.100 306 K HN 0.510 nan 8.250 nan 0.000 0.438 307 V N 5.614 125.534 119.914 0.011 0.000 2.604 307 V HA 0.448 4.568 4.120 -0.000 0.000 0.305 307 V C -0.414 175.568 176.094 -0.187 0.000 1.043 307 V CA -1.008 61.245 62.300 -0.078 0.000 0.888 307 V CB 1.710 33.473 31.823 -0.100 0.000 0.995 307 V HN 0.694 nan 8.190 nan 0.000 0.429 308 I N 3.783 124.193 120.570 -0.266 0.000 2.378 308 I HA 0.756 4.926 4.170 -0.000 0.000 0.291 308 I C 0.238 176.062 176.117 -0.489 0.000 0.992 308 I CA -0.360 60.734 61.300 -0.344 0.000 1.154 308 I CB 1.420 39.226 38.000 -0.323 0.000 1.315 308 I HN 0.739 nan 8.210 nan 0.000 0.448 309 A N 6.560 129.087 122.820 -0.488 0.000 2.374 309 A HA 0.703 5.023 4.320 -0.000 0.000 0.305 309 A C -1.538 175.864 177.584 -0.303 0.000 1.053 309 A CA -0.538 51.239 52.037 -0.434 0.000 0.726 309 A CB 0.779 19.533 19.000 -0.411 0.000 1.229 309 A HN 0.645 nan 8.150 nan 0.000 0.431 310 W N 1.035 122.176 121.300 -0.265 0.000 2.303 310 W HA 0.603 5.263 4.660 -0.000 0.000 0.334 310 W C -0.345 176.201 176.519 0.044 0.000 1.197 310 W CA 0.371 57.548 57.345 -0.280 0.000 1.262 310 W CB 0.978 29.816 29.460 -1.037 0.000 1.153 310 W HN 0.690 nan 8.180 nan 0.000 0.596 311 Y N -0.605 119.761 120.300 0.110 0.000 2.436 311 Y HA 0.242 4.792 4.550 -0.000 0.000 0.327 311 Y C -1.146 174.817 175.900 0.106 0.000 1.138 311 Y CA -2.366 55.793 58.100 0.098 0.000 1.042 311 Y CB 0.419 38.928 38.460 0.082 0.000 1.302 311 Y HN 0.333 nan 8.280 nan 0.000 0.439 312 D N 4.084 124.603 120.400 0.198 0.000 2.402 312 D HA 0.036 4.676 4.640 -0.000 0.000 0.235 312 D C 0.794 177.179 176.300 0.142 0.000 1.226 312 D CA 0.195 54.265 54.000 0.118 0.000 0.918 312 D CB 0.488 41.417 40.800 0.215 0.000 1.043 312 D HN 0.825 nan 8.370 nan 0.000 0.506 313 N N 3.341 122.016 118.700 -0.042 0.000 2.272 313 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 313 N C 0.840 176.446 175.510 0.159 0.000 1.014 313 N CA 1.026 54.117 53.050 0.067 0.000 0.870 313 N CB 0.131 38.542 38.487 -0.128 0.000 0.975 313 N HN 0.551 nan 8.380 nan 0.000 0.433 314 E N -0.069 120.219 120.200 0.147 0.000 2.035 314 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 314 E C 1.744 178.503 176.600 0.265 0.000 0.966 314 E CA 0.128 56.640 56.400 0.187 0.000 0.823 314 E CB -0.278 29.510 29.700 0.146 0.000 0.791 314 E HN 0.332 nan 8.360 nan 0.000 0.459 315 W N 1.708 123.056 121.300 0.080 0.000 2.378 315 W HA -0.077 4.583 4.660 -0.000 0.000 0.313 315 W C 2.044 178.622 176.519 0.098 0.000 1.197 315 W CA 1.934 59.320 57.345 0.068 0.000 1.304 315 W CB -0.402 29.074 29.460 0.026 0.000 1.148 315 W HN 0.129 nan 8.180 nan 0.000 0.494 316 G N -0.673 108.312 108.800 0.309 0.000 2.422 316 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.218 316 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.218 316 G C 1.297 176.266 174.900 0.114 0.000 1.146 316 G CA 1.136 46.359 45.100 0.205 0.000 0.769 316 G HN 0.431 nan 8.290 nan 0.000 0.547 317 Y N 1.777 122.123 120.300 0.077 0.000 2.220 317 Y HA -0.030 4.520 4.550 -0.000 0.000 0.291 317 Y C 3.021 178.923 175.900 0.002 0.000 1.129 317 Y CA 1.680 59.818 58.100 0.063 0.000 1.161 317 Y CB -0.092 38.431 38.460 0.105 0.000 0.997 317 Y HN 0.204 nan 8.280 nan 0.000 0.522 318 S N 0.212 115.914 115.700 0.004 0.000 2.382 318 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 318 S C 1.803 176.243 174.600 -0.267 0.000 1.027 318 S CA 1.189 59.328 58.200 -0.102 0.000 0.991 318 S CB -0.249 62.887 63.200 -0.108 0.000 0.823 318 S HN 0.524 nan 8.310 nan 0.000 0.469 319 Q N 0.662 120.233 119.800 -0.383 0.000 2.170 319 Q HA 0.014 4.354 4.340 -0.000 0.000 0.203 319 Q C 2.132 177.999 176.000 -0.222 0.000 0.976 319 Q CA 0.877 56.470 55.803 -0.349 0.000 0.858 319 Q CB -0.200 28.359 28.738 -0.298 0.000 0.907 319 Q HN 0.331 nan 8.270 nan 0.000 0.433 320 R N -0.072 120.288 120.500 -0.234 0.000 2.090 320 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 320 R C 2.330 178.486 176.300 -0.239 0.000 1.110 320 R CA 0.527 56.488 56.100 -0.231 0.000 0.973 320 R CB -0.923 29.210 30.300 -0.278 0.000 0.869 320 R HN 0.129 nan 8.270 nan 0.000 0.440 321 V N 0.623 120.367 119.914 -0.285 0.000 2.343 321 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 321 V C 2.541 178.669 176.094 0.056 0.000 1.051 321 V CA 1.438 63.658 62.300 -0.133 0.000 1.036 321 V CB -0.479 31.316 31.823 -0.046 0.000 0.654 321 V HN -0.001 nan 8.190 nan 0.000 0.451 322 V N 0.207 120.157 119.914 0.060 0.000 2.295 322 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 322 V C 2.318 178.387 176.094 -0.042 0.000 1.049 322 V CA 2.251 64.557 62.300 0.010 0.000 1.024 322 V CB -0.719 30.963 31.823 -0.235 0.000 0.648 322 V HN 0.549 nan 8.190 nan 0.000 0.447 323 D N -0.221 120.128 120.400 -0.086 0.000 2.123 323 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 323 D C 1.934 178.179 176.300 -0.092 0.000 0.992 323 D CA 1.204 55.153 54.000 -0.085 0.000 0.833 323 D CB -0.309 40.439 40.800 -0.087 0.000 0.954 323 D HN 0.337 nan 8.370 nan 0.000 0.455 324 L N 0.686 121.846 121.223 -0.105 0.000 2.093 324 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 324 L C 2.088 178.861 176.870 -0.162 0.000 1.085 324 L CA 1.493 56.242 54.840 -0.151 0.000 0.755 324 L CB -0.710 41.268 42.059 -0.134 0.000 0.904 324 L HN -0.034 nan 8.230 nan 0.000 0.435 325 A N -0.854 121.922 122.820 -0.073 0.000 1.902 325 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 325 A C 1.976 179.536 177.584 -0.040 0.000 1.181 325 A CA 1.863 53.882 52.037 -0.031 0.000 0.623 325 A CB -0.787 18.263 19.000 0.084 0.000 0.818 325 A HN 0.489 nan 8.150 nan 0.000 0.443 326 D N -0.087 120.285 120.400 -0.046 0.000 2.178 326 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 326 D C 1.772 178.047 176.300 -0.042 0.000 0.980 326 D CA 0.957 54.931 54.000 -0.043 0.000 0.842 326 D CB -0.271 40.499 40.800 -0.051 0.000 0.948 326 D HN 0.544 nan 8.370 nan 0.000 0.472 327 I N -0.018 120.498 120.570 -0.090 0.000 2.286 327 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 327 I C 2.334 178.410 176.117 -0.068 0.000 1.104 327 I CA 0.426 61.664 61.300 -0.104 0.000 1.397 327 I CB -0.082 37.791 38.000 -0.212 0.000 1.072 327 I HN -0.113 nan 8.210 nan 0.000 0.417 328 V N 1.212 121.036 119.914 -0.150 0.000 2.287 328 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 328 V C 2.734 179.026 176.094 0.331 0.000 1.053 328 V CA 2.215 64.555 62.300 0.065 0.000 1.027 328 V CB -0.989 30.865 31.823 0.052 0.000 0.646 328 V HN 0.515 nan 8.190 nan 0.000 0.447 329 A N 0.056 122.977 122.820 0.169 0.000 1.902 329 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 329 A C 1.999 179.672 177.584 0.149 0.000 1.181 329 A CA 2.206 54.318 52.037 0.125 0.000 0.623 329 A CB -0.837 18.158 19.000 -0.008 0.000 0.818 329 A HN 0.726 nan 8.150 nan 0.000 0.443 330 N N -0.757 118.007 118.700 0.107 0.000 2.396 330 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 330 N C 1.023 176.606 175.510 0.123 0.000 1.028 330 N CA 0.770 53.873 53.050 0.088 0.000 0.893 330 N CB -0.005 38.510 38.487 0.047 0.000 0.967 330 N HN 0.359 nan 8.380 nan 0.000 0.440 331 K N -0.159 120.359 120.400 0.196 0.000 2.399 331 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 331 K C -0.348 176.325 176.600 0.122 0.000 1.023 331 K CA -0.313 56.078 56.287 0.172 0.000 1.127 331 K CB 0.296 32.945 32.500 0.249 0.000 0.856 331 K HN 0.239 nan 8.250 nan 0.000 0.514 332 W N 2.706 123.982 121.300 -0.041 0.000 2.223 332 W HA -0.005 4.655 4.660 -0.000 0.000 0.334 332 W C -0.437 175.837 176.519 -0.408 0.000 1.334 332 W CA 0.719 57.911 57.345 -0.256 0.000 1.246 332 W CB 0.426 29.825 29.460 -0.102 0.000 1.184 332 W HN 0.091 nan 8.180 nan 0.000 0.563 333 Q N 3.429 122.574 119.800 -1.092 0.000 2.348 333 Q HA 0.458 4.797 4.340 -0.000 0.000 0.265 333 Q C 0.389 176.201 176.000 -0.314 0.000 0.998 333 Q CA 0.067 55.528 55.803 -0.571 0.000 0.831 333 Q CB 1.435 29.904 28.738 -0.448 0.000 1.251 333 Q HN 0.788 nan 8.270 nan 0.000 0.456 334 G N 0.000 108.786 108.800 -0.023 0.000 5.446 334 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 334 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 334 G CA 0.000 45.167 45.100 0.112 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925