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_L 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 NKWQ 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 0.000 176.478 176.600 -0.204 0.000 0.988 0 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 0 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 1 L N 3.965 125.054 121.223 -0.223 0.000 2.515 1 L HA 0.275 4.615 4.340 -0.000 0.000 0.281 1 L C -0.792 175.933 176.870 -0.241 0.000 1.131 1 L CA 0.613 55.263 54.840 -0.316 0.000 0.905 1 L CB -0.190 41.700 42.059 -0.282 0.000 1.246 1 L HN 0.182 nan 8.230 nan 0.000 0.463 2 K N 4.354 124.604 120.400 -0.250 0.000 2.363 2 K HA 0.256 4.576 4.320 -0.000 0.000 0.289 2 K C -0.734 175.750 176.600 -0.194 0.000 1.063 2 K CA -0.232 55.950 56.287 -0.176 0.000 0.967 2 K CB 0.891 33.302 32.500 -0.148 0.000 0.987 2 K HN 0.329 nan 8.250 nan 0.000 0.473 3 V N 2.020 121.843 119.914 -0.152 0.000 2.581 3 V HA 0.563 4.683 4.120 -0.000 0.000 0.303 3 V C -0.123 175.842 176.094 -0.215 0.000 1.041 3 V CA -0.917 61.283 62.300 -0.167 0.000 0.907 3 V CB 1.717 33.508 31.823 -0.055 0.000 0.994 3 V HN 0.833 nan 8.190 nan 0.000 0.442 4 A N 4.940 127.542 122.820 -0.363 0.000 2.371 4 A HA 0.878 5.198 4.320 -0.000 0.000 0.311 4 A C -0.915 176.460 177.584 -0.349 0.000 1.068 4 A CA -0.569 51.190 52.037 -0.464 0.000 0.744 4 A CB 1.015 19.344 19.000 -1.118 0.000 1.239 4 A HN 0.745 nan 8.150 nan 0.000 0.435 5 I N 2.062 122.531 120.570 -0.169 0.000 2.339 5 I HA 0.234 4.403 4.170 -0.000 0.000 0.290 5 I C -0.290 175.850 176.117 0.038 0.000 0.994 5 I CA -0.487 60.763 61.300 -0.084 0.000 1.191 5 I CB 1.683 39.720 38.000 0.061 0.000 1.343 5 I HN 0.697 nan 8.210 nan 0.000 0.458 6 N N 4.840 123.573 118.700 0.055 0.000 2.501 6 N HA 0.588 5.328 4.740 -0.000 0.000 0.245 6 N C -0.380 175.261 175.510 0.218 0.000 0.974 6 N CA 0.039 53.221 53.050 0.219 0.000 0.941 6 N CB 1.206 39.867 38.487 0.291 0.000 1.122 6 N HN 0.836 nan 8.380 nan 0.000 0.507 7 G N 2.881 111.827 108.800 0.243 0.000 3.035 7 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.674 7 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.674 7 G C -0.839 174.235 174.900 0.289 0.000 1.159 7 G CA -0.830 44.411 45.100 0.235 0.000 1.098 7 G HN 0.479 nan 8.290 nan 0.000 0.473 8 F N 3.771 123.779 119.950 0.098 0.000 2.752 8 F HA 0.533 5.060 4.527 -0.000 0.000 0.332 8 F C 1.157 177.009 175.800 0.087 0.000 1.188 8 F CA -0.159 57.896 58.000 0.091 0.000 1.296 8 F CB -0.084 38.974 39.000 0.096 0.000 1.526 8 F HN 0.609 nan 8.300 nan 0.000 0.576 9 G N 1.227 110.072 108.800 0.074 0.000 2.695 9 G HA2 0.148 4.108 3.960 -0.000 0.000 0.213 9 G HA3 0.148 4.108 3.960 -0.000 0.000 0.213 9 G C 1.079 175.936 174.900 -0.070 0.000 1.406 9 G CA -0.376 44.726 45.100 0.005 0.000 1.049 9 G HN 0.133 nan 8.290 nan 0.000 0.573 10 R N -0.708 119.783 120.500 -0.014 0.000 2.083 10 R HA -0.056 4.284 4.340 -0.000 0.000 0.237 10 R C 2.385 178.692 176.300 0.013 0.000 1.137 10 R CA 0.868 56.964 56.100 -0.006 0.000 0.951 10 R CB -0.902 29.419 30.300 0.035 0.000 0.851 10 R HN 0.395 nan 8.270 nan 0.000 0.434 11 I N -0.218 120.381 120.570 0.048 0.000 2.286 11 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 11 I C 2.382 178.561 176.117 0.104 0.000 1.104 11 I CA 1.311 62.674 61.300 0.104 0.000 1.397 11 I CB -1.736 36.344 38.000 0.133 0.000 1.072 11 I HN 0.194 nan 8.210 nan 0.000 0.417 12 G N 1.251 110.089 108.800 0.063 0.000 2.446 12 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 12 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 12 G C 1.851 176.772 174.900 0.035 0.000 1.168 12 G CA 0.404 45.574 45.100 0.117 0.000 0.771 12 G HN 0.324 nan 8.290 nan 0.000 0.551 13 R N 0.089 120.401 120.500 -0.313 0.000 2.115 13 R HA 0.044 4.384 4.340 -0.000 0.000 0.226 13 R C 2.270 178.473 176.300 -0.161 0.000 1.100 13 R CA 0.788 56.594 56.100 -0.490 0.000 0.980 13 R CB -0.349 29.554 30.300 -0.662 0.000 0.875 13 R HN 0.358 nan 8.270 nan 0.000 0.445 14 N N 0.447 119.128 118.700 -0.031 0.000 2.216 14 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 14 N C 1.657 177.145 175.510 -0.037 0.000 1.017 14 N CA 0.878 53.953 53.050 0.042 0.000 0.861 14 N CB -0.081 38.478 38.487 0.121 0.000 0.986 14 N HN 0.071 nan 8.380 nan 0.000 0.428 15 F N 2.374 122.266 119.950 -0.096 0.000 2.069 15 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 15 F C 2.339 178.097 175.800 -0.070 0.000 1.113 15 F CA 1.130 59.069 58.000 -0.101 0.000 1.214 15 F CB -0.608 38.375 39.000 -0.029 0.000 0.978 15 F HN -0.067 nan 8.300 nan 0.000 0.474 16 L N 0.785 122.076 121.223 0.113 0.000 2.012 16 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 16 L C 1.258 178.080 176.870 -0.081 0.000 1.073 16 L CA 1.252 56.123 54.840 0.051 0.000 0.748 16 L CB -0.373 41.867 42.059 0.302 0.000 0.891 16 L HN 0.009 nan 8.230 nan 0.000 0.431 17 R N -0.398 120.017 120.500 -0.142 0.000 3.152 17 R HA -0.065 4.275 4.340 -0.000 0.000 0.209 17 R C 0.415 176.706 176.300 -0.015 0.000 1.649 17 R CA 0.749 56.749 56.100 -0.166 0.000 1.185 17 R CB -0.649 29.474 30.300 -0.295 0.000 1.258 17 R HN 0.465 nan 8.270 nan 0.000 0.656 18 H N -0.617 118.412 119.070 -0.068 0.000 4.668 18 H HA -0.195 4.361 4.556 -0.000 0.000 0.095 18 H C 1.379 176.751 175.328 0.074 0.000 0.599 18 H CA 1.647 57.736 56.048 0.069 0.000 1.148 18 H CB -1.245 28.682 29.762 0.275 0.000 0.502 18 H HN 0.581 nan 8.280 nan 0.000 0.702 19 G N 1.322 110.170 108.800 0.080 0.000 2.813 19 G HA2 0.035 3.995 3.960 -0.000 0.000 0.209 19 G HA3 0.035 3.995 3.960 -0.000 0.000 0.209 19 G C 0.584 175.467 174.900 -0.030 0.000 1.150 19 G CA 0.179 45.308 45.100 0.048 0.000 0.785 19 G HN 0.221 nan 8.290 nan 0.000 0.535 20 R N 0.932 121.387 120.500 -0.075 0.000 2.582 20 R HA 0.333 4.673 4.340 -0.000 0.000 0.271 20 R C -0.144 176.105 176.300 -0.086 0.000 1.078 20 R CA -0.191 55.861 56.100 -0.080 0.000 1.127 20 R CB 0.645 30.882 30.300 -0.105 0.000 1.038 20 R HN 0.062 nan 8.270 nan 0.000 0.500 21 K N 1.346 121.707 120.400 -0.065 0.000 2.138 21 K HA 0.110 4.429 4.320 -0.000 0.000 0.263 21 K C 0.018 176.585 176.600 -0.055 0.000 0.965 21 K CA -0.682 55.569 56.287 -0.060 0.000 0.868 21 K CB 0.797 33.270 32.500 -0.044 0.000 1.083 21 K HN 0.592 nan 8.250 nan 0.000 0.443 22 D N 1.159 121.527 120.400 -0.053 0.000 2.735 22 D HA -0.173 4.467 4.640 -0.000 0.000 0.235 22 D C -0.782 175.488 176.300 -0.050 0.000 1.175 22 D CA 0.566 54.538 54.000 -0.046 0.000 0.683 22 D CB -0.296 40.482 40.800 -0.036 0.000 1.008 22 D HN 0.535 nan 8.370 nan 0.000 0.416 23 S N 1.183 116.848 115.700 -0.059 0.000 2.545 23 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 23 S C -0.882 173.685 174.600 -0.055 0.000 1.299 23 S CA -0.787 57.376 58.200 -0.063 0.000 1.048 23 S CB 1.564 64.717 63.200 -0.077 0.000 0.938 23 S HN 0.226 nan 8.310 nan 0.000 0.496 24 P HA 0.193 nan 4.420 nan 0.000 0.249 24 P C -0.489 176.771 177.300 -0.066 0.000 1.229 24 P CA 0.184 63.252 63.100 -0.053 0.000 0.788 24 P CB 0.008 31.683 31.700 -0.042 0.000 1.072 25 L N 0.263 121.451 121.223 -0.059 0.000 2.325 25 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 25 L C -0.140 176.702 176.870 -0.046 0.000 1.023 25 L CA -0.674 54.134 54.840 -0.053 0.000 0.811 25 L CB 1.510 43.557 42.059 -0.021 0.000 1.249 25 L HN -0.253 nan 8.230 nan 0.000 0.431 26 D N 1.891 122.261 120.400 -0.049 0.000 2.421 26 D HA 0.271 4.910 4.640 -0.000 0.000 0.254 26 D C -0.923 175.363 176.300 -0.023 0.000 1.238 26 D CA -0.337 53.642 54.000 -0.035 0.000 0.919 26 D CB 1.708 42.477 40.800 -0.052 0.000 1.152 26 D HN 0.081 nan 8.370 nan 0.000 0.552 27 V N 4.809 124.732 119.914 0.016 0.000 2.397 27 V HA 0.077 4.197 4.120 -0.000 0.000 0.262 27 V C 1.644 177.745 176.094 0.011 0.000 1.047 27 V CA -0.072 62.250 62.300 0.037 0.000 1.003 27 V CB 0.749 32.637 31.823 0.108 0.000 1.037 27 V HN 0.588 nan 8.190 nan 0.000 0.480 28 V N 3.355 123.257 119.914 -0.021 0.000 3.644 28 V HA 0.433 4.553 4.120 -0.000 0.000 0.267 28 V C 0.444 176.535 176.094 -0.004 0.000 1.277 28 V CA 0.289 62.581 62.300 -0.013 0.000 1.096 28 V CB 0.835 32.645 31.823 -0.022 0.000 0.828 28 V HN 0.507 nan 8.190 nan 0.000 0.446 29 V N 0.134 120.036 119.914 -0.020 0.000 3.120 29 V HA 0.656 4.776 4.120 -0.000 0.000 0.303 29 V C -1.817 174.273 176.094 -0.007 0.000 1.238 29 V CA -0.719 61.590 62.300 0.016 0.000 1.008 29 V CB 2.576 34.469 31.823 0.116 0.000 1.064 29 V HN 0.300 nan 8.190 nan 0.000 0.434 30 I N 4.159 124.730 120.570 0.002 0.000 2.533 30 I HA 0.460 4.629 4.170 -0.000 0.000 0.290 30 I C -0.881 175.274 176.117 0.063 0.000 1.056 30 I CA -0.627 60.643 61.300 -0.050 0.000 1.057 30 I CB 2.185 39.973 38.000 -0.354 0.000 1.240 30 I HN 0.684 nan 8.210 nan 0.000 0.423 31 N N 4.723 123.523 118.700 0.167 0.000 2.527 31 N HA 0.168 4.908 4.740 -0.000 0.000 0.236 31 N C -1.328 174.264 175.510 0.136 0.000 0.999 31 N CA -0.182 52.981 53.050 0.188 0.000 0.935 31 N CB 0.677 39.344 38.487 0.299 0.000 1.132 31 N HN 0.419 nan 8.380 nan 0.000 0.511 32 D N 2.392 122.840 120.400 0.081 0.000 2.454 32 D HA 0.130 4.770 4.640 -0.000 0.000 0.247 32 D C 0.792 177.150 176.300 0.098 0.000 1.129 32 D CA -0.335 53.732 54.000 0.111 0.000 0.877 32 D CB 0.952 41.797 40.800 0.076 0.000 1.082 32 D HN 0.609 nan 8.370 nan 0.000 0.537 33 T N 0.241 114.860 114.554 0.108 0.000 2.946 33 T HA 0.006 4.356 4.350 -0.000 0.000 0.271 33 T C 1.233 175.978 174.700 0.075 0.000 1.104 33 T CA 0.510 62.660 62.100 0.082 0.000 1.114 33 T CB -0.100 68.819 68.868 0.084 0.000 0.867 33 T HN 0.324 nan 8.240 nan 0.000 0.513 37 V N 0.919 120.863 119.914 0.049 0.000 2.261 37 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 37 V C 2.904 179.047 176.094 0.082 0.000 1.047 37 V CA 2.206 64.536 62.300 0.050 0.000 1.015 37 V CB -0.468 31.377 31.823 0.037 0.000 0.642 37 V HN 0.651 nan 8.190 nan 0.000 0.446 38 K N -0.036 120.412 120.400 0.080 0.000 2.044 38 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 38 K C 2.168 178.856 176.600 0.148 0.000 1.049 38 K CA 1.747 58.094 56.287 0.099 0.000 0.927 38 K CB -0.596 31.943 32.500 0.066 0.000 0.713 38 K HN 0.533 nan 8.250 nan 0.000 0.443 39 Q N -0.020 119.860 119.800 0.134 0.000 2.096 39 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 39 Q C 2.060 178.209 176.000 0.248 0.000 0.982 39 Q CA 1.650 57.557 55.803 0.174 0.000 0.850 39 Q CB -0.095 28.726 28.738 0.138 0.000 0.901 39 Q HN 0.369 nan 8.270 nan 0.000 0.422 40 A N -0.208 122.751 122.820 0.231 0.000 1.902 40 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 40 A C 2.128 179.913 177.584 0.336 0.000 1.181 40 A CA 1.848 54.078 52.037 0.321 0.000 0.623 40 A CB -0.824 18.239 19.000 0.104 0.000 0.818 40 A HN 0.403 nan 8.150 nan 0.000 0.443 41 S N -1.431 114.405 115.700 0.228 0.000 2.345 41 S HA -0.232 4.238 4.470 -0.000 0.000 0.220 41 S C 2.004 176.736 174.600 0.219 0.000 1.031 41 S CA 1.801 60.121 58.200 0.199 0.000 0.996 41 S CB -0.545 62.747 63.200 0.153 0.000 0.882 41 S HN 0.777 nan 8.310 nan 0.000 0.445 42 H N 0.959 120.136 119.070 0.178 0.000 2.290 42 H HA 0.067 4.623 4.556 -0.000 0.000 0.298 42 H C 1.864 177.332 175.328 0.233 0.000 1.087 42 H CA 2.233 58.419 56.048 0.230 0.000 1.291 42 H CB -0.360 29.528 29.762 0.210 0.000 1.369 42 H HN 0.346 nan 8.280 nan 0.000 0.492 43 L N -0.077 121.307 121.223 0.267 0.000 2.465 43 L HA -0.071 4.269 4.340 -0.000 0.000 0.224 43 L C 2.029 178.926 176.870 0.045 0.000 1.145 43 L CA 0.202 55.135 54.840 0.155 0.000 0.834 43 L CB -0.152 42.006 42.059 0.165 0.000 0.944 43 L HN 0.333 nan 8.230 nan 0.000 0.451 44 L N 0.093 121.374 121.223 0.098 0.000 2.127 44 L HA -0.091 4.249 4.340 -0.000 0.000 0.203 44 L C 2.412 179.287 176.870 0.008 0.000 1.080 44 L CA 1.690 56.565 54.840 0.058 0.000 0.768 44 L CB -0.396 41.830 42.059 0.278 0.000 0.924 44 L HN -0.014 nan 8.230 nan 0.000 0.444 45 K N -0.550 119.817 120.400 -0.054 0.000 2.007 45 K HA -0.089 4.230 4.320 -0.000 0.000 0.206 45 K C -0.271 176.055 176.600 -0.458 0.000 1.047 45 K CA 1.317 57.431 56.287 -0.288 0.000 0.937 45 K CB -0.394 31.745 32.500 -0.602 0.000 0.718 45 K HN 0.296 nan 8.250 nan 0.000 0.438 46 Y N 0.843 121.069 120.300 -0.125 0.000 2.328 46 Y HA 0.371 4.921 4.550 -0.000 0.000 0.337 46 Y C -0.589 175.266 175.900 -0.075 0.000 1.008 46 Y CA -1.184 56.840 58.100 -0.126 0.000 1.129 46 Y CB 1.386 39.696 38.460 -0.251 0.000 1.185 46 Y HN 0.024 nan 8.280 nan 0.000 0.476 47 D N 1.119 121.569 120.400 0.084 0.000 2.736 47 D HA 0.159 4.799 4.640 -0.000 0.000 0.243 47 D C 0.008 176.329 176.300 0.034 0.000 1.304 47 D CA -0.151 53.869 54.000 0.034 0.000 0.934 47 D CB 1.952 42.736 40.800 -0.026 0.000 1.382 47 D HN 0.516 nan 8.370 nan 0.000 0.571 48 S N 2.499 118.224 115.700 0.041 0.000 2.440 48 S HA -0.081 4.389 4.470 -0.000 0.000 0.238 48 S C 1.775 176.381 174.600 0.010 0.000 1.010 48 S CA 0.853 59.073 58.200 0.034 0.000 0.972 48 S CB 0.207 63.436 63.200 0.048 0.000 0.774 48 S HN 0.594 nan 8.310 nan 0.000 0.501 49 I N -0.494 120.074 120.570 -0.004 0.000 3.300 49 I HA 0.121 4.291 4.170 -0.000 0.000 0.279 49 I C 1.468 177.548 176.117 -0.063 0.000 1.172 49 I CA 0.503 61.785 61.300 -0.029 0.000 1.431 49 I CB 0.076 38.064 38.000 -0.021 0.000 1.240 49 I HN 0.147 nan 8.210 nan 0.000 0.453 50 L N 0.470 121.652 121.223 -0.069 0.000 2.446 50 L HA 0.317 4.656 4.340 -0.000 0.000 0.219 50 L C 1.038 177.849 176.870 -0.099 0.000 1.116 50 L CA 0.344 55.109 54.840 -0.126 0.000 0.844 50 L CB -0.460 41.519 42.059 -0.134 0.000 0.970 50 L HN 0.423 nan 8.230 nan 0.000 0.457 51 G N -0.180 108.594 108.800 -0.044 0.000 2.710 51 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.668 51 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.668 51 G C -0.300 174.609 174.900 0.015 0.000 1.320 51 G CA -0.662 44.432 45.100 -0.011 0.000 0.860 51 G HN -0.064 nan 8.290 nan 0.000 0.538 52 T N 1.315 115.896 114.554 0.044 0.000 2.870 52 T HA 0.395 4.745 4.350 -0.000 0.000 0.300 52 T C 0.325 175.064 174.700 0.065 0.000 0.989 52 T CA 0.120 62.238 62.100 0.031 0.000 1.139 52 T CB 0.620 69.522 68.868 0.056 0.000 0.920 52 T HN 0.711 nan 8.240 nan 0.000 0.537 53 F N 3.582 123.431 119.950 -0.169 0.000 2.543 53 F HA 0.119 4.645 4.527 -0.000 0.000 0.375 53 F C 0.764 176.490 175.800 -0.123 0.000 1.075 53 F CA -1.809 56.109 58.000 -0.136 0.000 1.225 53 F CB 0.090 38.992 39.000 -0.163 0.000 1.099 53 F HN 0.493 nan 8.300 nan 0.000 0.561 54 D N 4.894 125.316 120.400 0.036 0.000 2.608 54 D HA 0.468 5.108 4.640 -0.000 0.000 0.224 54 D C -0.882 175.187 176.300 -0.386 0.000 1.123 54 D CA 0.274 54.193 54.000 -0.134 0.000 1.030 54 D CB -0.519 40.271 40.800 -0.017 0.000 1.093 54 D HN 0.665 nan 8.370 nan 0.000 0.497 55 A N 2.019 124.496 122.820 -0.572 0.000 2.599 55 A HA 0.330 4.650 4.320 -0.000 0.000 0.294 55 A C -1.149 176.179 177.584 -0.426 0.000 1.055 55 A CA -0.944 50.722 52.037 -0.618 0.000 0.683 55 A CB 1.141 19.398 19.000 -1.239 0.000 1.278 55 A HN 0.213 nan 8.150 nan 0.000 0.412 56 D N 1.633 121.871 120.400 -0.270 0.000 2.344 56 D HA 0.400 5.040 4.640 -0.000 0.000 0.253 56 D C -0.778 175.430 176.300 -0.154 0.000 1.255 56 D CA 0.534 54.434 54.000 -0.166 0.000 0.894 56 D CB 0.697 41.439 40.800 -0.097 0.000 1.067 56 D HN 0.238 nan 8.370 nan 0.000 0.492 57 V N 5.168 125.004 119.914 -0.129 0.000 2.495 57 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 57 V C 0.189 176.275 176.094 -0.014 0.000 1.031 57 V CA -0.634 61.630 62.300 -0.060 0.000 0.871 57 V CB 1.753 33.556 31.823 -0.033 0.000 0.988 57 V HN 0.609 nan 8.190 nan 0.000 0.432 58 K N 1.517 121.927 120.400 0.017 0.000 2.578 58 K HA 0.653 4.973 4.320 -0.000 0.000 0.287 58 K C -0.225 176.403 176.600 0.047 0.000 1.010 58 K CA -0.668 55.642 56.287 0.038 0.000 0.889 58 K CB 1.872 34.388 32.500 0.026 0.000 1.514 58 K HN 0.593 nan 8.250 nan 0.000 0.424 59 T N -1.368 113.219 114.554 0.055 0.000 3.018 59 T HA 0.477 4.826 4.350 -0.000 0.000 0.338 59 T C 1.101 175.822 174.700 0.035 0.000 1.208 59 T CA 0.138 62.267 62.100 0.049 0.000 0.963 59 T CB -0.537 68.364 68.868 0.055 0.000 1.697 59 T HN 1.118 nan 8.240 nan 0.000 0.560 60 G N 0.392 109.205 108.800 0.021 0.000 2.521 60 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.939 60 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.939 60 G C 0.112 175.025 174.900 0.021 0.000 1.342 60 G CA 0.506 45.617 45.100 0.019 0.000 0.898 60 G HN 0.853 nan 8.290 nan 0.000 0.521 61 D N -0.447 119.964 120.400 0.018 0.000 2.349 61 D HA 0.157 4.797 4.640 -0.000 0.000 0.214 61 D C 1.870 178.181 176.300 0.017 0.000 1.063 61 D CA 1.149 55.160 54.000 0.019 0.000 0.847 61 D CB 0.307 41.116 40.800 0.015 0.000 0.933 61 D HN 0.586 nan 8.370 nan 0.000 0.513 62 S N -0.908 114.801 115.700 0.016 0.000 3.073 62 S HA 0.626 5.095 4.470 -0.000 0.000 0.252 62 S C 0.061 174.669 174.600 0.013 0.000 0.953 62 S CA -0.475 57.733 58.200 0.014 0.000 1.105 62 S CB 0.759 63.967 63.200 0.013 0.000 1.070 62 S HN 0.156 nan 8.310 nan 0.000 0.574 63 A N 1.261 124.088 122.820 0.013 0.000 2.586 63 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 63 A C -1.259 176.333 177.584 0.012 0.000 1.062 63 A CA -0.898 51.144 52.037 0.008 0.000 0.666 63 A CB 0.686 19.693 19.000 0.012 0.000 1.281 63 A HN 1.091 nan 8.150 nan 0.000 0.421 64 I N -1.471 119.104 120.570 0.008 0.000 2.934 64 I HA 0.915 5.084 4.170 -0.000 0.000 0.306 64 I C -0.334 175.795 176.117 0.021 0.000 1.110 64 I CA -0.704 60.608 61.300 0.020 0.000 1.019 64 I CB 2.522 40.537 38.000 0.026 0.000 1.227 64 I HN 0.839 nan 8.210 nan 0.000 0.434 65 S N 2.637 118.351 115.700 0.024 0.000 2.538 65 S HA 0.801 5.271 4.470 -0.000 0.000 0.288 65 S C -0.955 173.651 174.600 0.011 0.000 1.108 65 S CA -0.640 57.571 58.200 0.018 0.000 0.971 65 S CB 1.865 65.072 63.200 0.011 0.000 1.041 65 S HN 0.591 nan 8.310 nan 0.000 0.483 66 V N 2.771 122.692 119.914 0.010 0.000 2.376 66 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 66 V C -0.596 175.477 176.094 -0.034 0.000 1.015 66 V CA -0.569 61.709 62.300 -0.036 0.000 0.834 66 V CB 0.707 32.530 31.823 -0.001 0.000 1.001 66 V HN 1.083 nan 8.190 nan 0.000 0.428 67 D N 4.568 124.922 120.400 -0.076 0.000 2.708 67 D HA -0.205 4.435 4.640 -0.000 0.000 0.236 67 D C 1.366 177.665 176.300 -0.002 0.000 1.146 67 D CA 1.838 55.816 54.000 -0.036 0.000 0.662 67 D CB -1.021 39.788 40.800 0.016 0.000 1.059 67 D HN 1.348 nan 8.370 nan 0.000 0.428 68 G N -0.207 108.590 108.800 -0.006 0.000 2.268 68 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.240 68 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.240 68 G C 0.402 175.310 174.900 0.012 0.000 1.010 68 G CA 0.595 45.697 45.100 0.003 0.000 0.618 68 G HN 0.618 nan 8.290 nan 0.000 0.516 69 K N 1.324 121.739 120.400 0.024 0.000 2.349 69 K HA 0.519 4.839 4.320 -0.000 0.000 0.288 69 K C 0.304 176.920 176.600 0.027 0.000 1.058 69 K CA -0.478 55.827 56.287 0.030 0.000 0.953 69 K CB 0.773 33.303 32.500 0.049 0.000 0.997 69 K HN 0.057 nan 8.250 nan 0.000 0.477 70 V N 6.773 126.698 119.914 0.020 0.000 2.530 70 V HA 0.252 4.372 4.120 -0.000 0.000 0.282 70 V C 0.260 176.364 176.094 0.017 0.000 1.048 70 V CA -0.359 61.951 62.300 0.017 0.000 0.997 70 V CB 0.849 32.681 31.823 0.014 0.000 0.987 70 V HN 0.685 nan 8.190 nan 0.000 0.477 71 I N 4.421 124.999 120.570 0.013 0.000 2.410 71 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 71 I C 0.026 176.141 176.117 -0.004 0.000 1.009 71 I CA -0.948 60.355 61.300 0.005 0.000 1.111 71 I CB 1.800 39.799 38.000 -0.002 0.000 1.262 71 I HN 0.512 nan 8.210 nan 0.000 0.443 72 K N 5.210 125.616 120.400 0.009 0.000 2.469 72 K HA 0.292 4.612 4.320 -0.000 0.000 0.274 72 K C -1.092 175.512 176.600 0.007 0.000 0.983 72 K CA 0.208 56.506 56.287 0.019 0.000 0.974 72 K CB 0.738 33.265 32.500 0.045 0.000 0.913 72 K HN 0.381 nan 8.250 nan 0.000 0.493 73 V N 5.703 125.621 119.914 0.007 0.000 2.482 73 V HA 0.377 4.496 4.120 -0.000 0.000 0.295 73 V C -0.604 175.501 176.094 0.019 0.000 1.026 73 V CA -0.761 61.535 62.300 -0.007 0.000 0.856 73 V CB 1.243 33.047 31.823 -0.032 0.000 1.001 73 V HN 0.705 nan 8.190 nan 0.000 0.424 74 V N 1.800 121.738 119.914 0.039 0.000 3.166 74 V HA 0.939 5.059 4.120 -0.000 0.000 0.317 74 V C -0.131 175.976 176.094 0.022 0.000 1.136 74 V CA -0.748 61.565 62.300 0.022 0.000 1.035 74 V CB 2.194 34.020 31.823 0.005 0.000 1.110 74 V HN 0.778 nan 8.190 nan 0.000 0.450 75 S N 1.084 116.785 115.700 0.001 0.000 2.737 75 S HA 0.507 4.977 4.470 -0.000 0.000 0.269 75 S C -1.630 172.965 174.600 -0.007 0.000 1.150 75 S CA -0.383 57.826 58.200 0.015 0.000 1.077 75 S CB 0.217 63.430 63.200 0.023 0.000 1.075 75 S HN 1.112 nan 8.310 nan 0.000 0.476 76 D N 2.636 123.033 120.400 -0.005 0.000 2.861 76 D HA 0.282 4.921 4.640 -0.000 0.000 0.216 76 D C 0.559 176.868 176.300 0.015 0.000 1.323 76 D CA -0.423 53.562 54.000 -0.025 0.000 0.917 76 D CB 1.430 42.173 40.800 -0.095 0.000 1.582 76 D HN 0.500 nan 8.370 nan 0.000 0.576 77 R N 1.528 122.053 120.500 0.042 0.000 2.236 77 R HA 0.007 4.347 4.340 -0.000 0.000 0.208 77 R C 0.528 176.898 176.300 0.118 0.000 1.036 77 R CA 0.260 56.425 56.100 0.107 0.000 1.001 77 R CB 0.140 30.497 30.300 0.094 0.000 0.896 77 R HN 0.186 nan 8.270 nan 0.000 0.464 78 N N 1.019 119.721 118.700 0.002 0.000 2.485 78 N HA 0.120 4.860 4.740 -0.000 0.000 0.243 78 N C -2.164 173.213 175.510 -0.221 0.000 0.987 78 N CA -2.312 50.693 53.050 -0.075 0.000 0.940 78 N CB 1.754 40.202 38.487 -0.066 0.000 1.122 78 N HN -0.206 nan 8.380 nan 0.000 0.509 79 P HA -0.159 nan 4.420 nan 0.000 0.218 79 P C 1.492 178.523 177.300 -0.448 0.000 1.148 79 P CA 0.903 63.672 63.100 -0.552 0.000 0.822 79 P CB 0.211 31.262 31.700 -1.083 0.000 0.784 80 V N -2.303 117.406 119.914 -0.343 0.000 2.568 80 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 80 V C 1.400 177.365 176.094 -0.214 0.000 1.072 80 V CA 2.033 64.193 62.300 -0.233 0.000 1.084 80 V CB -1.840 29.887 31.823 -0.160 0.000 0.676 80 V HN 0.123 nan 8.190 nan 0.000 0.469 81 N N 0.241 118.804 118.700 -0.230 0.000 2.398 81 N HA 0.304 5.044 4.740 -0.000 0.000 0.188 81 N C 0.232 175.567 175.510 -0.291 0.000 1.122 81 N CA -0.218 52.709 53.050 -0.205 0.000 0.866 81 N CB 0.013 38.408 38.487 -0.152 0.000 0.970 81 N HN 0.455 nan 8.380 nan 0.000 0.462 82 L N 1.975 122.918 121.223 -0.468 0.000 2.439 82 L HA 0.172 4.512 4.340 -0.000 0.000 0.269 82 L C -1.482 175.024 176.870 -0.605 0.000 1.179 82 L CA -1.355 53.017 54.840 -0.780 0.000 0.828 82 L CB 0.342 41.471 42.059 -1.551 0.000 1.106 82 L HN -0.078 nan 8.230 nan 0.000 0.467 83 P HA -0.015 nan 4.420 nan 0.000 0.228 83 P C 0.584 178.000 177.300 0.194 0.000 1.764 83 P CA 0.108 63.145 63.100 -0.104 0.000 0.929 83 P CB -0.192 31.482 31.700 -0.043 0.000 1.675 84 W N 0.309 121.624 121.300 0.025 0.000 2.425 84 W HA -0.060 4.600 4.660 -0.000 0.000 0.277 84 W C 2.187 178.723 176.519 0.027 0.000 1.231 84 W CA 0.396 57.760 57.345 0.031 0.000 1.248 84 W CB -0.319 29.173 29.460 0.054 0.000 1.117 84 W HN 0.149 nan 8.180 nan 0.000 0.568 85 G N 0.311 109.284 108.800 0.288 0.000 2.605 85 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.215 85 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.215 85 G C 1.085 176.067 174.900 0.137 0.000 1.279 85 G CA 1.294 46.499 45.100 0.176 0.000 0.831 85 G HN 0.053 nan 8.290 nan 0.000 0.560 86 D N 0.385 120.846 120.400 0.102 0.000 2.286 86 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 86 D C 2.521 178.874 176.300 0.088 0.000 1.012 86 D CA 1.259 55.304 54.000 0.075 0.000 0.901 86 D CB -0.189 40.642 40.800 0.052 0.000 0.903 86 D HN 0.357 nan 8.370 nan 0.000 0.451 87 M N -1.401 118.279 119.600 0.132 0.000 2.156 87 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 87 M C 1.535 177.879 176.300 0.073 0.000 1.067 87 M CA 1.441 56.809 55.300 0.114 0.000 1.131 87 M CB 0.126 32.828 32.600 0.170 0.000 1.368 87 M HN 0.192 nan 8.290 nan 0.000 0.416 88 G N 1.406 110.257 108.800 0.084 0.000 2.226 88 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.176 88 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.176 88 G C -0.253 174.654 174.900 0.012 0.000 1.042 88 G CA -0.781 44.351 45.100 0.054 0.000 0.732 88 G HN 0.229 nan 8.290 nan 0.000 0.494 89 I N 1.268 121.854 120.570 0.027 0.000 2.668 89 I HA 0.108 4.278 4.170 -0.000 0.000 0.285 89 I C 1.081 177.152 176.117 -0.077 0.000 1.168 89 I CA -0.025 61.222 61.300 -0.089 0.000 1.424 89 I CB 0.607 38.468 38.000 -0.232 0.000 1.377 89 I HN 0.173 nan 8.210 nan 0.000 0.560 90 D N 4.716 125.029 120.400 -0.146 0.000 2.197 90 D HA 0.047 4.686 4.640 -0.000 0.000 0.212 90 D C 0.416 176.708 176.300 -0.013 0.000 0.963 90 D CA 1.056 54.981 54.000 -0.124 0.000 0.864 90 D CB 0.440 40.918 40.800 -0.536 0.000 1.009 90 D HN 0.284 nan 8.370 nan 0.000 0.479 91 L N 0.834 121.974 121.223 -0.139 0.000 2.410 91 L HA 0.387 4.727 4.340 -0.000 0.000 0.270 91 L C -1.314 175.400 176.870 -0.260 0.000 0.983 91 L CA -0.710 54.071 54.840 -0.098 0.000 0.822 91 L CB 2.370 44.407 42.059 -0.038 0.000 1.285 91 L HN -0.330 nan 8.230 nan 0.000 0.409 92 V N 5.893 125.629 119.914 -0.297 0.000 2.435 92 V HA 0.453 4.573 4.120 -0.000 0.000 0.290 92 V C -0.091 175.803 176.094 -0.334 0.000 1.030 92 V CA -0.598 61.428 62.300 -0.457 0.000 0.881 92 V CB 1.689 33.118 31.823 -0.657 0.000 0.983 92 V HN 0.498 nan 8.190 nan 0.000 0.445 93 I N 4.211 124.571 120.570 -0.350 0.000 2.291 93 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 93 I C 0.560 176.547 176.117 -0.216 0.000 1.064 93 I CA -0.319 60.780 61.300 -0.334 0.000 1.269 93 I CB 0.921 38.570 38.000 -0.585 0.000 1.418 93 I HN 0.579 nan 8.210 nan 0.000 0.485 94 E N 5.433 125.562 120.200 -0.119 0.000 1.865 94 E HA 0.281 4.630 4.350 -0.000 0.000 0.269 94 E C 0.869 177.506 176.600 0.061 0.000 1.177 94 E CA -0.087 56.324 56.400 0.018 0.000 0.932 94 E CB 0.892 30.660 29.700 0.113 0.000 1.066 94 E HN 0.729 nan 8.360 nan 0.000 0.405 95 G N 2.116 110.958 108.800 0.072 0.000 3.805 95 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.290 95 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.290 95 G C 1.091 176.056 174.900 0.107 0.000 1.077 95 G CA 0.214 45.362 45.100 0.080 0.000 0.852 95 G HN 0.463 nan 8.290 nan 0.000 0.531 96 T N -3.853 110.786 114.554 0.141 0.000 3.051 96 T HA 0.306 4.656 4.350 -0.000 0.000 0.255 96 T C 2.108 176.823 174.700 0.024 0.000 1.085 96 T CA 1.149 63.315 62.100 0.110 0.000 1.109 96 T CB 0.130 69.101 68.868 0.170 0.000 0.921 96 T HN 1.164 nan 8.240 nan 0.000 0.488 97 G N 0.842 109.657 108.800 0.026 0.000 2.184 97 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 97 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 97 G C 0.944 175.785 174.900 -0.098 0.000 0.975 97 G CA 0.808 45.896 45.100 -0.020 0.000 0.642 97 G HN 1.453 nan 8.290 nan 0.000 0.536 98 V N -3.952 115.830 119.914 -0.219 0.000 3.661 98 V HA 0.658 4.778 4.120 -0.000 0.000 0.271 98 V C 0.864 176.607 176.094 -0.585 0.000 1.315 98 V CA 0.430 62.457 62.300 -0.455 0.000 1.072 98 V CB -0.177 31.245 31.823 -0.669 0.000 0.830 98 V HN 0.295 nan 8.190 nan 0.000 0.443 99 F N 2.020 122.009 119.950 0.065 0.000 2.438 99 F HA 0.554 5.081 4.527 -0.000 0.000 0.315 99 F C 1.084 176.931 175.800 0.079 0.000 1.258 99 F CA -0.568 57.475 58.000 0.072 0.000 1.180 99 F CB 1.198 40.262 39.000 0.107 0.000 1.412 99 F HN 0.040 nan 8.300 nan 0.000 0.544 100 V N -2.907 117.091 119.914 0.141 0.000 3.647 100 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 100 V C 0.423 176.574 176.094 0.095 0.000 1.314 100 V CA 0.088 62.453 62.300 0.108 0.000 1.125 100 V CB -0.617 31.239 31.823 0.055 0.000 0.907 100 V HN 0.321 nan 8.190 nan 0.000 0.434 101 D N -0.471 119.992 120.400 0.105 0.000 2.442 101 D HA 0.304 4.943 4.640 -0.000 0.000 0.254 101 D C 1.141 177.496 176.300 0.093 0.000 1.069 101 D CA -0.941 53.107 54.000 0.080 0.000 1.017 101 D CB 1.163 42.000 40.800 0.061 0.000 1.172 101 D HN -0.083 nan 8.370 nan 0.000 0.561 102 R N -0.472 120.068 120.500 0.067 0.000 2.081 102 R HA -0.110 4.229 4.340 -0.000 0.000 0.235 102 R C 1.112 177.448 176.300 0.061 0.000 1.131 102 R CA 1.575 57.712 56.100 0.062 0.000 0.960 102 R CB -0.210 30.115 30.300 0.041 0.000 0.856 102 R HN 0.542 nan 8.270 nan 0.000 0.436 103 D N -0.504 119.930 120.400 0.057 0.000 2.117 103 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 103 D C 1.834 178.171 176.300 0.062 0.000 0.987 103 D CA 1.533 55.562 54.000 0.048 0.000 0.829 103 D CB -0.464 40.362 40.800 0.043 0.000 0.961 103 D HN 0.367 nan 8.370 nan 0.000 0.460 104 G N 0.936 109.811 108.800 0.126 0.000 2.464 104 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.214 104 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.214 104 G C 1.732 176.699 174.900 0.112 0.000 1.218 104 G CA 1.346 46.583 45.100 0.229 0.000 0.794 104 G HN 0.376 nan 8.290 nan 0.000 0.542 105 A N 0.803 123.737 122.820 0.191 0.000 1.978 105 A HA 0.137 4.457 4.320 -0.000 0.000 0.220 105 A C 2.652 180.320 177.584 0.139 0.000 1.170 105 A CA 2.044 54.213 52.037 0.221 0.000 0.636 105 A CB -1.011 18.121 19.000 0.221 0.000 0.810 105 A HN 0.598 nan 8.150 nan 0.000 0.448 106 G N -0.098 108.746 108.800 0.072 0.000 2.462 106 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 106 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 106 G C 1.539 176.436 174.900 -0.004 0.000 1.121 106 G CA 1.041 46.169 45.100 0.048 0.000 0.758 106 G HN 0.624 nan 8.290 nan 0.000 0.559 107 K N -0.271 120.057 120.400 -0.119 0.000 2.218 107 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 107 K C 2.068 178.545 176.600 -0.206 0.000 1.046 107 K CA 1.112 57.261 56.287 -0.231 0.000 0.933 107 K CB -0.206 32.028 32.500 -0.444 0.000 0.728 107 K HN 0.388 nan 8.250 nan 0.000 0.454 108 H N 0.413 119.491 119.070 0.012 0.000 2.428 108 H HA 0.010 4.566 4.556 -0.000 0.000 0.296 108 H C 2.102 177.550 175.328 0.200 0.000 1.062 108 H CA 0.934 57.096 56.048 0.191 0.000 1.350 108 H CB 0.060 29.962 29.762 0.234 0.000 1.403 108 H HN 0.151 nan 8.280 nan 0.000 0.533 109 L N 0.361 121.709 121.223 0.208 0.000 2.109 109 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 109 L C 2.534 179.463 176.870 0.098 0.000 1.086 109 L CA 0.852 55.779 54.840 0.145 0.000 0.760 109 L CB -0.387 41.729 42.059 0.095 0.000 0.910 109 L HN 0.179 nan 8.230 nan 0.000 0.437 110 Q N 0.181 120.010 119.800 0.048 0.000 2.135 110 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 110 Q C 2.255 178.265 176.000 0.017 0.000 0.981 110 Q CA 1.588 57.399 55.803 0.012 0.000 0.856 110 Q CB -0.239 28.480 28.738 -0.033 0.000 0.902 110 Q HN 0.554 nan 8.270 nan 0.000 0.425 111 A N -0.336 122.500 122.820 0.027 0.000 2.206 111 A HA 0.231 4.551 4.320 -0.000 0.000 0.211 111 A C 1.499 179.154 177.584 0.119 0.000 1.158 111 A CA 1.014 53.055 52.037 0.008 0.000 0.761 111 A CB -0.086 18.839 19.000 -0.125 0.000 0.801 111 A HN 0.491 nan 8.150 nan 0.000 0.473 112 G N -2.588 106.313 108.800 0.169 0.000 2.192 112 G HA2 0.185 4.144 3.960 -0.000 0.000 0.193 112 G HA3 0.185 4.144 3.960 -0.000 0.000 0.193 112 G C 0.357 175.392 174.900 0.225 0.000 0.999 112 G CA 0.030 45.239 45.100 0.180 0.000 0.659 112 G HN 1.444 nan 8.290 nan 0.000 0.503 113 A N 0.330 123.327 122.820 0.294 0.000 2.388 113 A HA 0.699 5.018 4.320 -0.000 0.000 0.257 113 A C 1.249 178.926 177.584 0.155 0.000 1.095 113 A CA 0.863 53.012 52.037 0.188 0.000 0.791 113 A CB 0.422 19.487 19.000 0.109 0.000 1.029 113 A HN 0.338 nan 8.150 nan 0.000 0.489 114 K N 0.475 120.972 120.400 0.161 0.000 2.167 114 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 114 K C 0.671 177.371 176.600 0.167 0.000 1.052 114 K CA 1.116 57.526 56.287 0.205 0.000 0.956 114 K CB 0.120 32.855 32.500 0.393 0.000 0.735 114 K HN 0.644 nan 8.250 nan 0.000 0.451 115 K N 0.311 120.817 120.400 0.177 0.000 2.556 115 K HA 0.347 4.667 4.320 -0.000 0.000 0.274 115 K C -1.869 174.772 176.600 0.069 0.000 0.966 115 K CA -0.616 55.750 56.287 0.131 0.000 0.865 115 K CB 2.446 35.077 32.500 0.218 0.000 1.444 115 K HN -0.247 nan 8.250 nan 0.000 0.433 116 V N 3.273 123.224 119.914 0.061 0.000 2.638 116 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 116 V C -0.910 175.202 176.094 0.030 0.000 1.052 116 V CA -0.926 61.383 62.300 0.015 0.000 0.885 116 V CB 1.714 33.578 31.823 0.068 0.000 0.999 116 V HN 0.690 nan 8.190 nan 0.000 0.424 117 L N 5.800 127.011 121.223 -0.020 0.000 2.318 117 L HA 0.626 4.966 4.340 -0.000 0.000 0.277 117 L C -0.736 176.132 176.870 -0.004 0.000 1.008 117 L CA -0.407 54.429 54.840 -0.006 0.000 0.846 117 L CB 0.956 42.983 42.059 -0.053 0.000 1.220 117 L HN 0.587 nan 8.230 nan 0.000 0.423 118 I N 3.796 124.396 120.570 0.051 0.000 2.416 118 I HA 0.071 4.241 4.170 -0.000 0.000 0.288 118 I C 1.171 177.347 176.117 0.099 0.000 1.051 118 I CA -0.139 61.207 61.300 0.076 0.000 1.375 118 I CB 1.507 39.566 38.000 0.098 0.000 1.407 118 I HN 0.610 nan 8.210 nan 0.000 0.516 119 T N 3.275 117.896 114.554 0.113 0.000 3.624 119 T HA 0.607 4.956 4.350 -0.000 0.000 0.231 119 T C 0.052 174.883 174.700 0.218 0.000 0.865 119 T CA -0.284 61.959 62.100 0.238 0.000 0.926 119 T CB -0.457 68.546 68.868 0.226 0.000 1.189 119 T HN 0.752 nan 8.240 nan 0.000 0.640 120 A N 0.900 123.822 122.820 0.169 0.000 2.515 120 A HA 0.736 5.056 4.320 -0.000 0.000 0.292 120 A C -3.023 174.608 177.584 0.079 0.000 1.065 120 A CA -1.525 50.561 52.037 0.082 0.000 0.641 120 A CB 0.238 19.256 19.000 0.030 0.000 1.306 120 A HN 0.242 nan 8.150 nan 0.000 0.441 121 P HA 0.299 nan 4.420 nan 0.000 0.310 121 P C -0.827 176.492 177.300 0.032 0.000 1.309 121 P CA 0.150 63.270 63.100 0.033 0.000 0.753 121 P CB 0.277 31.985 31.700 0.013 0.000 1.491 122 K N -0.676 119.740 120.400 0.026 0.000 2.468 122 K HA 0.601 4.921 4.320 -0.000 0.000 0.252 122 K C 0.222 176.832 176.600 0.016 0.000 0.932 122 K CA -0.184 56.113 56.287 0.017 0.000 0.794 122 K CB 1.517 34.028 32.500 0.019 0.000 1.241 122 K HN 0.835 nan 8.250 nan 0.000 0.428 123 G N 2.036 110.841 108.800 0.008 0.000 2.584 123 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.229 123 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.229 123 G C -0.824 174.076 174.900 0.000 0.000 1.320 123 G CA -0.080 45.024 45.100 0.006 0.000 0.891 123 G HN 0.624 nan 8.290 nan 0.000 0.573 124 D N 0.777 121.178 120.400 0.001 0.000 2.551 124 D HA 0.476 5.116 4.640 -0.000 0.000 0.223 124 D C 0.444 176.742 176.300 -0.003 0.000 1.144 124 D CA 0.054 54.050 54.000 -0.006 0.000 1.025 124 D CB -0.602 40.195 40.800 -0.004 0.000 1.085 124 D HN 0.535 nan 8.370 nan 0.000 0.506 125 I N 3.082 123.646 120.570 -0.010 0.000 2.418 125 I HA 0.301 4.470 4.170 -0.000 0.000 0.287 125 I C -2.064 174.023 176.117 -0.050 0.000 1.008 125 I CA -2.494 58.803 61.300 -0.005 0.000 1.104 125 I CB 2.108 40.118 38.000 0.018 0.000 1.264 125 I HN 0.078 nan 8.210 nan 0.000 0.438 126 P HA 0.052 nan 4.420 nan 0.000 0.262 126 P C -0.781 176.292 177.300 -0.378 0.000 1.199 126 P CA 0.235 63.202 63.100 -0.222 0.000 0.763 126 P CB 0.301 31.965 31.700 -0.060 0.000 0.790 127 T N 3.950 118.206 114.554 -0.497 0.000 2.794 127 T HA 0.483 4.833 4.350 -0.000 0.000 0.280 127 T C -0.621 173.728 174.700 -0.584 0.000 0.987 127 T CA -0.113 61.765 62.100 -0.370 0.000 0.993 127 T CB 0.309 69.075 68.868 -0.170 0.000 0.939 127 T HN 0.135 nan 8.240 nan 0.000 0.449 128 Y N 0.676 120.996 120.300 0.032 0.000 2.477 128 Y HA 0.604 5.154 4.550 -0.000 0.000 0.347 128 Y C -0.414 175.485 175.900 -0.001 0.000 0.981 128 Y CA -1.237 56.875 58.100 0.020 0.000 1.033 128 Y CB 1.832 40.304 38.460 0.019 0.000 1.245 128 Y HN 0.305 nan 8.280 nan 0.000 0.455 129 V N 3.668 123.677 119.914 0.159 0.000 2.380 129 V HA 0.258 4.378 4.120 -0.000 0.000 0.286 129 V C -0.519 175.607 176.094 0.053 0.000 1.015 129 V CA -1.058 61.285 62.300 0.071 0.000 0.834 129 V CB 1.480 33.325 31.823 0.036 0.000 1.009 129 V HN 0.614 nan 8.190 nan 0.000 0.428 130 V N 5.108 125.032 119.914 0.017 0.000 2.584 130 V HA 0.326 4.446 4.120 -0.000 0.000 0.303 130 V C 1.530 177.628 176.094 0.007 0.000 1.035 130 V CA 1.971 64.270 62.300 -0.001 0.000 1.172 130 V CB 0.275 32.076 31.823 -0.036 0.000 0.896 130 V HN 1.301 nan 8.190 nan 0.000 0.486 131 G N 3.375 112.184 108.800 0.015 0.000 2.194 131 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 131 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 131 G C 0.332 175.248 174.900 0.027 0.000 0.987 131 G CA 0.241 45.353 45.100 0.020 0.000 0.635 131 G HN 0.672 nan 8.290 nan 0.000 0.520 132 V N 0.208 120.141 119.914 0.033 0.000 3.054 132 V HA 0.261 4.381 4.120 -0.000 0.000 0.227 132 V C 1.354 177.480 176.094 0.053 0.000 1.252 132 V CA 1.839 64.159 62.300 0.034 0.000 1.279 132 V CB 0.412 32.246 31.823 0.020 0.000 1.118 132 V HN 0.749 nan 8.190 nan 0.000 0.504 133 N N -0.065 118.688 118.700 0.088 0.000 2.286 133 N HA 0.004 4.743 4.740 -0.000 0.000 0.245 133 N C 1.175 176.807 175.510 0.204 0.000 1.363 133 N CA 0.252 53.382 53.050 0.132 0.000 0.822 133 N CB 0.282 38.852 38.487 0.139 0.000 1.345 133 N HN 0.349 nan 8.380 nan 0.000 0.494 134 E N 1.692 121.967 120.200 0.124 0.000 2.265 134 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 134 E C 0.796 177.391 176.600 -0.008 0.000 0.996 134 E CA 1.128 57.546 56.400 0.031 0.000 0.832 134 E CB -0.193 29.488 29.700 -0.033 0.000 0.756 134 E HN 0.597 nan 8.360 nan 0.000 0.491 135 E N 0.419 120.642 120.200 0.039 0.000 2.401 135 E HA -0.055 4.295 4.350 -0.000 0.000 0.199 135 E C 1.728 178.355 176.600 0.046 0.000 1.023 135 E CA 0.719 57.139 56.400 0.034 0.000 0.859 135 E CB -0.173 29.547 29.700 0.034 0.000 0.780 135 E HN 0.519 nan 8.360 nan 0.000 0.523 136 G N 0.202 109.061 108.800 0.098 0.000 2.777 136 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.211 136 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.211 136 G C 0.225 175.196 174.900 0.118 0.000 1.149 136 G CA -0.367 44.825 45.100 0.153 0.000 0.785 136 G HN 0.200 nan 8.290 nan 0.000 0.536 137 Y N 3.087 123.218 120.300 -0.281 0.000 2.597 137 Y HA 0.372 4.922 4.550 -0.000 0.000 0.336 137 Y C 0.484 176.287 175.900 -0.161 0.000 1.216 137 Y CA -0.054 57.751 58.100 -0.492 0.000 1.463 137 Y CB 0.719 38.695 38.460 -0.807 0.000 1.303 137 Y HN 0.047 nan 8.280 nan 0.000 0.576 138 T N 1.651 115.607 114.554 -0.997 0.000 2.909 138 T HA 0.167 4.517 4.350 -0.000 0.000 0.299 138 T C 0.287 174.395 174.700 -0.987 0.000 1.073 138 T CA -0.666 60.987 62.100 -0.746 0.000 0.999 138 T CB 1.139 69.815 68.868 -0.319 0.000 1.098 138 T HN 0.821 nan 8.240 nan 0.000 0.477 139 H N 2.390 121.055 119.070 -0.674 0.000 2.489 139 H HA 0.077 4.633 4.556 -0.000 0.000 0.295 139 H C 2.114 177.216 175.328 -0.376 0.000 1.082 139 H CA 2.043 57.793 56.048 -0.496 0.000 1.295 139 H CB -0.393 29.131 29.762 -0.397 0.000 1.380 139 H HN 0.816 nan 8.280 nan 0.000 0.548 140 A N -0.050 122.556 122.820 -0.357 0.000 2.070 140 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 140 A C 0.723 178.168 177.584 -0.233 0.000 1.159 140 A CA 0.937 52.809 52.037 -0.275 0.000 0.656 140 A CB -0.113 18.788 19.000 -0.165 0.000 0.800 140 A HN 0.402 nan 8.150 nan 0.000 0.453 141 D N 0.862 121.129 120.400 -0.221 0.000 2.342 141 D HA 0.141 4.781 4.640 -0.000 0.000 0.260 141 D C 1.428 177.703 176.300 -0.041 0.000 1.278 141 D CA 0.947 54.912 54.000 -0.058 0.000 0.910 141 D CB 1.046 41.906 40.800 0.099 0.000 1.079 141 D HN 0.464 nan 8.370 nan 0.000 0.496 142 T N -0.122 114.408 114.554 -0.041 0.000 3.023 142 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 142 T C 1.064 175.792 174.700 0.047 0.000 1.093 142 T CA 0.437 62.523 62.100 -0.024 0.000 1.129 142 T CB 0.333 69.189 68.868 -0.021 0.000 0.899 142 T HN 0.303 nan 8.240 nan 0.000 0.491 143 I N 2.153 122.766 120.570 0.072 0.000 2.512 143 I HA 0.517 4.687 4.170 -0.000 0.000 0.287 143 I C -0.734 175.457 176.117 0.124 0.000 1.069 143 I CA -1.386 59.971 61.300 0.095 0.000 1.056 143 I CB 2.209 40.259 38.000 0.083 0.000 1.229 143 I HN 0.249 nan 8.210 nan 0.000 0.429 144 I N 1.796 122.454 120.570 0.147 0.000 3.002 144 I HA 0.771 4.941 4.170 -0.000 0.000 0.310 144 I C -0.619 175.575 176.117 0.127 0.000 1.087 144 I CA -0.592 60.819 61.300 0.185 0.000 1.017 144 I CB 2.312 40.511 38.000 0.331 0.000 1.226 144 I HN 0.486 nan 8.210 nan 0.000 0.443 145 S N 1.845 117.610 115.700 0.108 0.000 2.503 145 S HA 0.389 4.859 4.470 -0.000 0.000 0.301 145 S C -0.114 174.549 174.600 0.106 0.000 1.087 145 S CA -0.598 57.653 58.200 0.086 0.000 1.042 145 S CB 1.409 64.636 63.200 0.045 0.000 1.043 145 S HN 0.794 nan 8.310 nan 0.000 0.489 146 N N 2.763 121.537 118.700 0.123 0.000 2.268 146 N HA 0.447 5.187 4.740 -0.000 0.000 0.204 146 N C 0.412 176.036 175.510 0.190 0.000 1.124 146 N CA 0.724 53.842 53.050 0.113 0.000 0.838 146 N CB -0.005 38.488 38.487 0.010 0.000 0.994 146 N HN 1.031 nan 8.380 nan 0.000 0.489 147 A N -0.739 122.179 122.820 0.163 0.000 6.366 147 A HA -0.155 4.165 4.320 -0.000 0.000 0.248 147 A C 0.381 178.093 177.584 0.213 0.000 2.181 147 A CA 0.554 52.676 52.037 0.141 0.000 0.702 147 A CB -2.049 17.011 19.000 0.100 0.000 1.003 147 A HN 0.780 nan 8.150 nan 0.000 0.367 148 S N -1.487 114.283 115.700 0.117 0.000 2.730 148 S HA 0.505 4.974 4.470 -0.000 0.000 0.284 148 S C 1.541 176.177 174.600 0.059 0.000 1.153 148 S CA 0.264 58.469 58.200 0.009 0.000 0.995 148 S CB 0.855 64.050 63.200 -0.008 0.000 1.058 148 S HN 2.420 nan 8.310 nan 0.000 0.552 149 C N -0.368 118.887 119.300 -0.075 0.000 2.446 149 C HA 0.014 4.474 4.460 -0.000 0.000 0.277 149 C C 2.505 177.553 174.990 0.097 0.000 1.275 149 C CA 1.149 60.256 59.018 0.148 0.000 1.727 149 C CB -2.248 25.615 27.740 0.204 0.000 2.010 149 C HN 0.886 nan 8.230 nan 0.000 0.486 150 T N 1.349 115.959 114.554 0.094 0.000 2.821 150 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 150 T C 1.856 176.449 174.700 -0.178 0.000 1.046 150 T CA 2.281 64.312 62.100 -0.117 0.000 1.139 150 T CB -0.603 68.323 68.868 0.096 0.000 0.871 150 T HN 0.707 nan 8.240 nan 0.000 0.454 151 T N 2.035 116.551 114.554 -0.063 0.000 2.821 151 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 151 T C 1.924 176.578 174.700 -0.077 0.000 1.046 151 T CA 1.067 63.127 62.100 -0.067 0.000 1.139 151 T CB -0.370 68.491 68.868 -0.012 0.000 0.871 151 T HN 0.363 nan 8.240 nan 0.000 0.454 152 N N 0.061 118.750 118.700 -0.018 0.000 2.331 152 N HA -0.030 4.709 4.740 -0.000 0.000 0.180 152 N C 1.942 177.402 175.510 -0.082 0.000 1.019 152 N CA 0.602 53.651 53.050 -0.002 0.000 0.881 152 N CB -0.265 38.292 38.487 0.117 0.000 0.972 152 N HN 0.426 nan 8.380 nan 0.000 0.435 153 C N -0.671 118.491 119.300 -0.231 0.000 2.505 153 C HA 0.208 4.668 4.460 -0.000 0.000 0.279 153 C C 2.307 177.188 174.990 -0.180 0.000 1.316 153 C CA 0.033 58.877 59.018 -0.290 0.000 1.720 153 C CB -1.020 26.189 27.740 -0.885 0.000 2.050 153 C HN 0.383 nan 8.230 nan 0.000 0.493 154 L N 2.145 123.184 121.223 -0.308 0.000 2.007 154 L HA 0.198 4.538 4.340 -0.000 0.000 0.205 154 L C 2.850 179.339 176.870 -0.636 0.000 1.073 154 L CA 2.486 56.996 54.840 -0.549 0.000 0.744 154 L CB -1.236 40.597 42.059 -0.377 0.000 0.898 154 L HN 0.376 nan 8.230 nan 0.000 0.435 155 A N 0.115 122.738 122.820 -0.329 0.000 1.896 155 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 155 A C 0.080 177.552 177.584 -0.187 0.000 1.206 155 A CA 2.640 54.543 52.037 -0.223 0.000 0.647 155 A CB -2.298 16.634 19.000 -0.113 0.000 0.828 155 A HN 0.428 nan 8.150 nan 0.000 0.455 156 P HA -0.194 nan 4.420 nan 0.000 0.214 156 P C 1.468 178.788 177.300 0.034 0.000 1.163 156 P CA 1.783 64.870 63.100 -0.021 0.000 0.889 156 P CB -0.281 31.433 31.700 0.023 0.000 0.790 157 F N -2.423 117.491 119.950 -0.060 0.000 2.615 157 F HA 0.085 4.612 4.527 -0.000 0.000 0.297 157 F C 1.591 177.476 175.800 0.141 0.000 1.124 157 F CA 0.368 58.354 58.000 -0.023 0.000 1.451 157 F CB -1.550 37.185 39.000 -0.441 0.000 1.103 157 F HN -0.295 nan 8.300 nan 0.000 0.569 158 V N 1.164 120.886 119.914 -0.320 0.000 2.548 158 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 158 V C 2.665 178.761 176.094 0.004 0.000 1.055 158 V CA 1.937 64.137 62.300 -0.166 0.000 1.065 158 V CB -0.546 31.103 31.823 -0.289 0.000 0.681 158 V HN 0.440 nan 8.190 nan 0.000 0.462 159 K N 0.049 120.448 120.400 -0.001 0.000 2.057 159 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 159 K C 2.039 178.692 176.600 0.088 0.000 1.049 159 K CA 1.660 57.967 56.287 0.033 0.000 0.931 159 K CB -0.128 32.386 32.500 0.024 0.000 0.714 159 K HN 0.328 nan 8.250 nan 0.000 0.440 160 V N 1.846 121.863 119.914 0.173 0.000 2.343 160 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 160 V C 2.351 178.550 176.094 0.176 0.000 1.051 160 V CA 1.595 64.015 62.300 0.199 0.000 1.036 160 V CB -0.395 31.657 31.823 0.381 0.000 0.654 160 V HN 0.325 nan 8.190 nan 0.000 0.451 161 L N 0.004 121.406 121.223 0.298 0.000 2.083 161 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 161 L C 2.363 179.359 176.870 0.210 0.000 1.083 161 L CA 1.981 57.016 54.840 0.324 0.000 0.752 161 L CB -0.566 41.705 42.059 0.352 0.000 0.899 161 L HN 0.400 nan 8.230 nan 0.000 0.433 162 D N -0.609 119.863 120.400 0.120 0.000 2.123 162 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 162 D C 2.267 178.578 176.300 0.019 0.000 0.976 162 D CA 1.165 55.205 54.000 0.067 0.000 0.831 162 D CB 0.155 40.978 40.800 0.039 0.000 0.974 162 D HN 0.269 nan 8.370 nan 0.000 0.469 163 Q N -0.493 119.302 119.800 -0.008 0.000 2.046 163 Q HA -0.108 4.231 4.340 -0.000 0.000 0.200 163 Q C 1.991 177.901 176.000 -0.150 0.000 0.975 163 Q CA 0.904 56.673 55.803 -0.057 0.000 0.836 163 Q CB 0.044 28.755 28.738 -0.046 0.000 0.896 163 Q HN 0.049 nan 8.270 nan 0.000 0.428 164 K N -0.295 119.940 120.400 -0.274 0.000 2.167 164 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 164 K C 1.264 177.337 176.600 -0.880 0.000 1.052 164 K CA 1.054 56.941 56.287 -0.665 0.000 0.956 164 K CB 0.302 32.181 32.500 -1.034 0.000 0.735 164 K HN 0.166 nan 8.250 nan 0.000 0.451 165 F N -0.986 118.942 119.950 -0.038 0.000 2.834 165 F HA 0.303 4.830 4.527 -0.000 0.000 0.332 165 F C 0.605 176.395 175.800 -0.016 0.000 1.056 165 F CA 0.003 57.982 58.000 -0.035 0.000 1.178 165 F CB 0.431 39.401 39.000 -0.051 0.000 1.037 165 F HN -0.014 nan 8.300 nan 0.000 0.580 166 G N 2.694 111.571 108.800 0.128 0.000 3.273 166 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.325 166 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.325 166 G C -0.487 174.468 174.900 0.091 0.000 0.960 166 G CA -0.714 44.435 45.100 0.081 0.000 0.808 166 G HN 0.247 nan 8.290 nan 0.000 0.387 167 I N 3.285 123.899 120.570 0.073 0.000 2.396 167 I HA 0.186 4.355 4.170 -0.000 0.000 0.289 167 I C 1.811 177.950 176.117 0.037 0.000 1.056 167 I CA -0.598 60.737 61.300 0.059 0.000 1.365 167 I CB 0.759 38.789 38.000 0.050 0.000 1.407 167 I HN 0.475 nan 8.210 nan 0.000 0.509 168 I N 5.821 126.410 120.570 0.032 0.000 2.296 168 I HA -0.036 4.134 4.170 -0.000 0.000 0.242 168 I C 0.900 177.026 176.117 0.016 0.000 1.087 168 I CA 0.957 62.271 61.300 0.022 0.000 1.393 168 I CB -0.069 37.943 38.000 0.021 0.000 1.093 168 I HN 0.618 nan 8.210 nan 0.000 0.421 169 K N 0.571 120.981 120.400 0.016 0.000 2.642 169 K HA 0.594 4.914 4.320 -0.000 0.000 0.290 169 K C -1.140 175.467 176.600 0.012 0.000 1.006 169 K CA -0.632 55.661 56.287 0.010 0.000 0.869 169 K CB 1.926 34.430 32.500 0.007 0.000 1.499 169 K HN 0.074 nan 8.250 nan 0.000 0.403 170 G N -0.260 108.545 108.800 0.008 0.000 2.550 170 G HA2 0.563 4.523 3.960 -0.000 0.000 0.293 170 G HA3 0.563 4.523 3.960 -0.000 0.000 0.293 170 G C -1.759 173.144 174.900 0.005 0.000 1.402 170 G CA -0.255 44.851 45.100 0.010 0.000 0.784 170 G HN 0.665 nan 8.290 nan 0.000 0.482 171 T N -0.450 114.109 114.554 0.008 0.000 2.900 171 T HA 0.647 4.996 4.350 -0.000 0.000 0.303 171 T C -0.745 173.960 174.700 0.009 0.000 1.142 171 T CA -0.555 61.548 62.100 0.005 0.000 1.007 171 T CB 1.510 70.381 68.868 0.005 0.000 1.156 171 T HN 1.204 nan 8.240 nan 0.000 0.490 172 M N 2.419 122.022 119.600 0.006 0.000 2.550 172 M HA 0.680 5.160 4.480 -0.000 0.000 0.292 172 M C -1.873 174.435 176.300 0.014 0.000 1.221 172 M CA -0.311 54.996 55.300 0.012 0.000 0.873 172 M CB 1.606 34.209 32.600 0.005 0.000 1.727 172 M HN 0.575 nan 8.290 nan 0.000 0.459 173 T N 1.873 116.438 114.554 0.019 0.000 2.937 173 T HA 0.431 4.780 4.350 -0.000 0.000 0.297 173 T C -0.976 173.746 174.700 0.035 0.000 0.991 173 T CA -0.319 61.794 62.100 0.021 0.000 0.990 173 T CB 1.474 70.347 68.868 0.009 0.000 0.991 173 T HN 0.758 nan 8.240 nan 0.000 0.440 174 T N 2.476 117.071 114.554 0.068 0.000 2.758 174 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 174 T C -0.126 174.636 174.700 0.104 0.000 0.981 174 T CA -0.349 61.820 62.100 0.115 0.000 0.965 174 T CB 0.407 69.413 68.868 0.232 0.000 0.927 174 T HN 0.480 nan 8.240 nan 0.000 0.448 175 T N 6.286 120.867 114.554 0.045 0.000 2.863 175 T HA 0.205 4.555 4.350 -0.000 0.000 0.299 175 T C -0.369 174.351 174.700 0.033 0.000 0.973 175 T CA -0.311 61.808 62.100 0.031 0.000 0.994 175 T CB -0.421 68.434 68.868 -0.021 0.000 0.961 175 T HN 0.539 nan 8.240 nan 0.000 0.552 176 H N 1.990 121.047 119.070 -0.021 0.000 2.472 176 H HA 0.414 4.970 4.556 -0.000 0.000 0.338 176 H C 0.115 175.411 175.328 -0.053 0.000 1.133 176 H CA -0.454 55.564 56.048 -0.051 0.000 1.216 176 H CB 1.384 31.146 29.762 -0.001 0.000 1.497 176 H HN 0.420 nan 8.280 nan 0.000 0.500 177 S N 3.339 119.045 115.700 0.010 0.000 2.573 177 S HA 0.029 4.499 4.470 -0.000 0.000 0.277 177 S C -0.395 174.306 174.600 0.168 0.000 1.346 177 S CA -0.342 57.837 58.200 -0.035 0.000 1.034 177 S CB -0.038 63.028 63.200 -0.224 0.000 0.879 177 S HN 0.486 nan 8.310 nan 0.000 0.528 178 Y N 0.492 120.860 120.300 0.114 0.000 2.426 178 Y HA 0.536 5.086 4.550 -0.000 0.000 0.344 178 Y C 0.720 176.667 175.900 0.078 0.000 1.256 178 Y CA -0.906 57.239 58.100 0.075 0.000 1.451 178 Y CB -0.411 38.071 38.460 0.038 0.000 1.342 178 Y HN 0.600 nan 8.280 nan 0.000 0.600 179 T N -2.340 112.394 114.554 0.300 0.000 2.864 179 T HA 0.518 4.867 4.350 -0.000 0.000 0.289 179 T C 1.041 175.841 174.700 0.166 0.000 1.082 179 T CA -0.566 61.655 62.100 0.202 0.000 1.009 179 T CB 1.239 70.166 68.868 0.097 0.000 1.234 179 T HN 0.915 nan 8.240 nan 0.000 0.526 180 G N -0.280 108.592 108.800 0.120 0.000 2.501 180 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 180 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 180 G C 0.959 175.900 174.900 0.068 0.000 1.114 180 G CA 0.994 46.145 45.100 0.085 0.000 0.757 180 G HN 0.882 nan 8.290 nan 0.000 0.559 181 D N -0.517 119.927 120.400 0.074 0.000 2.312 181 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 181 D C 1.546 177.947 176.300 0.169 0.000 0.964 181 D CA 0.333 54.393 54.000 0.100 0.000 0.877 181 D CB 0.107 40.965 40.800 0.097 0.000 0.924 181 D HN 0.366 nan 8.370 nan 0.000 0.515 182 Q N 0.032 119.890 119.800 0.096 0.000 2.256 182 Q HA 0.345 4.685 4.340 -0.000 0.000 0.232 182 Q C -0.240 175.781 176.000 0.035 0.000 0.965 182 Q CA -0.709 55.122 55.803 0.047 0.000 0.908 182 Q CB 1.059 29.796 28.738 -0.001 0.000 1.209 182 Q HN -0.007 nan 8.270 nan 0.000 0.489 183 R N 1.376 121.882 120.500 0.010 0.000 2.368 183 R HA 0.125 4.465 4.340 -0.000 0.000 0.302 183 R C 0.751 177.012 176.300 -0.065 0.000 1.002 183 R CA -0.434 55.664 56.100 -0.004 0.000 0.929 183 R CB 0.681 30.995 30.300 0.024 0.000 1.073 183 R HN 0.588 nan 8.270 nan 0.000 0.464 184 L N 2.632 123.813 121.223 -0.070 0.000 1.989 184 L HA -0.014 4.325 4.340 -0.000 0.000 0.211 184 L C 0.305 177.126 176.870 -0.082 0.000 1.071 184 L CA 2.036 56.815 54.840 -0.103 0.000 0.749 184 L CB -0.067 41.948 42.059 -0.073 0.000 0.890 184 L HN 0.458 nan 8.230 nan 0.000 0.431 185 L N -0.332 120.862 121.223 -0.049 0.000 2.370 185 L HA 0.320 4.660 4.340 -0.000 0.000 0.266 185 L C -0.702 176.153 176.870 -0.025 0.000 1.002 185 L CA -1.344 53.474 54.840 -0.036 0.000 0.818 185 L CB 1.451 43.494 42.059 -0.026 0.000 1.325 185 L HN -0.125 nan 8.230 nan 0.000 0.418 186 D N 2.494 122.881 120.400 -0.022 0.000 2.982 186 D HA 0.234 4.873 4.640 -0.000 0.000 0.222 186 D C -0.112 176.186 176.300 -0.003 0.000 1.124 186 D CA 0.894 54.886 54.000 -0.013 0.000 0.810 186 D CB 0.415 41.208 40.800 -0.012 0.000 1.152 186 D HN 0.653 nan 8.370 nan 0.000 0.538 187 A N 1.880 124.704 122.820 0.008 0.000 2.602 187 A HA 0.657 4.977 4.320 -0.000 0.000 0.290 187 A C 0.230 177.838 177.584 0.041 0.000 1.114 187 A CA -0.401 51.647 52.037 0.018 0.000 0.683 187 A CB 1.017 20.026 19.000 0.015 0.000 1.281 187 A HN 0.474 nan 8.150 nan 0.000 0.416 191 R N 2.087 122.663 120.500 0.127 0.000 2.105 191 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 191 R C 0.087 176.506 176.300 0.198 0.000 1.135 191 R CA 1.853 58.026 56.100 0.121 0.000 0.967 191 R CB 0.047 30.368 30.300 0.035 0.000 0.861 191 R HN 0.388 nan 8.270 nan 0.000 0.442 192 D N 0.441 121.093 120.400 0.420 0.000 2.365 192 D HA 0.007 4.647 4.640 -0.000 0.000 0.237 192 D C 0.830 177.113 176.300 -0.029 0.000 1.190 192 D CA -0.113 53.944 54.000 0.096 0.000 0.867 192 D CB 0.849 41.620 40.800 -0.049 0.000 1.050 192 D HN 0.265 nan 8.370 nan 0.000 0.491 193 L N 3.545 124.762 121.223 -0.010 0.000 2.450 193 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 193 L C 2.291 179.122 176.870 -0.065 0.000 1.149 193 L CA 0.625 55.451 54.840 -0.023 0.000 0.816 193 L CB -0.061 41.993 42.059 -0.007 0.000 0.932 193 L HN 0.290 nan 8.230 nan 0.000 0.449 194 R N -0.389 120.049 120.500 -0.104 0.000 2.128 194 R HA 0.067 4.407 4.340 -0.000 0.000 0.211 194 R C 1.982 178.184 176.300 -0.163 0.000 1.067 194 R CA 0.177 56.215 56.100 -0.103 0.000 1.010 194 R CB -0.030 30.223 30.300 -0.080 0.000 0.922 194 R HN 0.278 nan 8.270 nan 0.000 0.457 195 R N 0.797 121.112 120.500 -0.307 0.000 2.339 195 R HA 0.081 4.421 4.340 -0.000 0.000 0.199 195 R C 1.713 177.789 176.300 -0.373 0.000 1.018 195 R CA 0.640 56.477 56.100 -0.439 0.000 1.036 195 R CB 0.057 29.837 30.300 -0.866 0.000 0.899 195 R HN 0.145 nan 8.270 nan 0.000 0.473 196 A N 1.008 123.691 122.820 -0.228 0.000 2.123 196 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 196 A C 0.648 178.206 177.584 -0.044 0.000 1.152 196 A CA 0.346 52.352 52.037 -0.053 0.000 0.728 196 A CB 0.151 19.157 19.000 0.010 0.000 0.814 196 A HN 0.009 nan 8.150 nan 0.000 0.464 197 R N 0.246 120.705 120.500 -0.068 0.000 2.441 197 R HA 0.441 4.780 4.340 -0.000 0.000 0.284 197 R C 0.287 176.555 176.300 -0.054 0.000 1.070 197 R CA 0.180 56.250 56.100 -0.049 0.000 1.047 197 R CB -0.187 30.086 30.300 -0.045 0.000 1.016 197 R HN 0.239 nan 8.270 nan 0.000 0.477 198 A N 2.294 125.086 122.820 -0.047 0.000 2.567 198 A HA 0.051 4.370 4.320 -0.000 0.000 0.263 198 A C 1.466 179.004 177.584 -0.076 0.000 1.030 198 A CA 0.866 52.866 52.037 -0.061 0.000 0.833 198 A CB -0.264 18.708 19.000 -0.047 0.000 0.924 198 A HN 0.862 nan 8.150 nan 0.000 0.518 199 A N 2.234 124.979 122.820 -0.124 0.000 1.969 199 A HA -0.098 4.221 4.320 -0.000 0.000 0.218 199 A C 1.863 179.363 177.584 -0.139 0.000 1.169 199 A CA 1.871 53.819 52.037 -0.148 0.000 0.635 199 A CB -0.576 18.268 19.000 -0.260 0.000 0.810 199 A HN 0.959 nan 8.150 nan 0.000 0.445 200 C N -0.803 118.388 119.300 -0.181 0.000 2.626 200 C HA 0.342 4.802 4.460 -0.000 0.000 0.266 200 C C 1.907 176.898 174.990 0.003 0.000 1.317 200 C CA 0.039 59.019 59.018 -0.064 0.000 1.716 200 C CB -1.383 26.305 27.740 -0.087 0.000 1.819 200 C HN 0.581 nan 8.230 nan 0.000 0.578 201 L N 0.067 121.281 121.223 -0.015 0.000 2.638 201 L HA 0.227 4.567 4.340 -0.000 0.000 0.232 201 L C -0.088 176.786 176.870 0.008 0.000 1.099 201 L CA 0.537 55.376 54.840 -0.001 0.000 0.883 201 L CB -0.245 41.806 42.059 -0.013 0.000 1.136 201 L HN 0.322 nan 8.230 nan 0.000 0.492 202 N N -0.615 118.091 118.700 0.010 0.000 2.405 202 N HA 0.511 5.251 4.740 -0.000 0.000 0.285 202 N C -1.038 174.489 175.510 0.028 0.000 1.262 202 N CA -0.593 52.465 53.050 0.013 0.000 0.773 202 N CB 2.347 40.832 38.487 -0.003 0.000 1.490 202 N HN -0.099 nan 8.380 nan 0.000 0.486 203 I N 1.434 122.018 120.570 0.023 0.000 2.304 203 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 203 I C -0.817 175.308 176.117 0.013 0.000 1.018 203 I CA -0.678 60.639 61.300 0.027 0.000 1.260 203 I CB 0.866 38.880 38.000 0.023 0.000 1.390 203 I HN 0.122 nan 8.210 nan 0.000 0.475 204 V N 9.047 128.969 119.914 0.013 0.000 2.313 204 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 204 V C -2.332 173.754 176.094 -0.013 0.000 1.017 204 V CA -1.814 60.481 62.300 -0.009 0.000 0.823 204 V CB 1.214 33.023 31.823 -0.024 0.000 1.010 204 V HN 0.542 nan 8.190 nan 0.000 0.443 205 P HA 0.397 nan 4.420 nan 0.000 0.281 205 P C -0.209 177.074 177.300 -0.029 0.000 1.286 205 P CA 0.303 63.394 63.100 -0.015 0.000 0.772 205 P CB 1.195 32.889 31.700 -0.011 0.000 0.862 206 T N 1.268 115.804 114.554 -0.029 0.000 2.716 206 T HA 0.571 4.921 4.350 -0.000 0.000 0.286 206 T C -0.876 173.807 174.700 -0.029 0.000 1.052 206 T CA -0.555 61.520 62.100 -0.041 0.000 1.024 206 T CB 0.754 69.583 68.868 -0.065 0.000 1.349 206 T HN 0.229 nan 8.240 nan 0.000 0.525 207 S N 0.864 116.545 115.700 -0.031 0.000 2.429 207 S HA 0.570 5.039 4.470 -0.000 0.000 0.302 207 S C -0.269 174.318 174.600 -0.022 0.000 1.115 207 S CA -0.598 57.590 58.200 -0.021 0.000 1.095 207 S CB 1.194 64.385 63.200 -0.015 0.000 0.987 207 S HN 0.633 nan 8.310 nan 0.000 0.474 208 T N 2.460 117.008 114.554 -0.010 0.000 2.767 208 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 208 T C 1.156 175.852 174.700 -0.007 0.000 0.973 208 T CA -0.330 61.768 62.100 -0.004 0.000 0.996 208 T CB 0.510 69.387 68.868 0.016 0.000 0.927 208 T HN 0.885 nan 8.240 nan 0.000 0.456 209 G N 2.812 111.606 108.800 -0.009 0.000 3.318 209 G HA2 0.345 4.305 3.960 -0.000 0.000 0.230 209 G HA3 0.345 4.305 3.960 -0.000 0.000 0.230 209 G C 0.974 175.868 174.900 -0.010 0.000 1.317 209 G CA 0.374 45.468 45.100 -0.010 0.000 1.197 209 G HN 0.814 nan 8.290 nan 0.000 0.514 210 A N -0.089 122.723 122.820 -0.013 0.000 1.999 210 A HA 0.653 4.973 4.320 -0.000 0.000 0.200 210 A C 2.515 180.076 177.584 -0.039 0.000 1.363 210 A CA 1.320 53.340 52.037 -0.027 0.000 0.844 210 A CB -0.437 18.545 19.000 -0.030 0.000 0.954 210 A HN 0.533 nan 8.150 nan 0.000 0.481 211 A N 1.725 124.526 122.820 -0.031 0.000 1.865 211 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 211 A C 2.116 179.680 177.584 -0.034 0.000 1.191 211 A CA 2.236 54.252 52.037 -0.035 0.000 0.623 211 A CB -0.617 18.368 19.000 -0.024 0.000 0.826 211 A HN 0.638 nan 8.150 nan 0.000 0.444 212 K N -0.643 119.741 120.400 -0.026 0.000 2.217 212 K HA 0.224 4.544 4.320 -0.000 0.000 0.202 212 K C 1.916 178.498 176.600 -0.029 0.000 1.051 212 K CA 1.161 57.433 56.287 -0.024 0.000 0.952 212 K CB -0.372 32.117 32.500 -0.019 0.000 0.736 212 K HN 0.253 nan 8.250 nan 0.000 0.453 213 A N 1.597 124.399 122.820 -0.030 0.000 2.015 213 A HA -0.012 4.307 4.320 -0.000 0.000 0.219 213 A C 2.297 179.857 177.584 -0.041 0.000 1.163 213 A CA 1.040 53.058 52.037 -0.032 0.000 0.646 213 A CB -0.527 18.459 19.000 -0.023 0.000 0.806 213 A HN 0.141 nan 8.150 nan 0.000 0.448 214 V N -0.103 119.781 119.914 -0.050 0.000 2.343 214 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 214 V C 3.043 179.108 176.094 -0.049 0.000 1.051 214 V CA 1.891 64.153 62.300 -0.063 0.000 1.036 214 V CB -1.127 30.644 31.823 -0.086 0.000 0.654 214 V HN 0.603 nan 8.190 nan 0.000 0.451 215 A N -0.506 122.289 122.820 -0.041 0.000 2.024 215 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 215 A C 2.212 179.776 177.584 -0.032 0.000 1.164 215 A CA 1.669 53.687 52.037 -0.032 0.000 0.643 215 A CB -0.502 18.482 19.000 -0.027 0.000 0.806 215 A HN 0.524 nan 8.150 nan 0.000 0.451 216 L N -0.305 120.895 121.223 -0.039 0.000 2.056 216 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 216 L C 2.494 179.334 176.870 -0.050 0.000 1.078 216 L CA 1.667 56.478 54.840 -0.048 0.000 0.749 216 L CB -0.385 41.638 42.059 -0.060 0.000 0.901 216 L HN 0.472 nan 8.230 nan 0.000 0.433 217 V N -3.895 115.994 119.914 -0.042 0.000 3.506 217 V HA 0.106 4.225 4.120 -0.000 0.000 0.263 217 V C 0.946 177.034 176.094 -0.011 0.000 1.203 217 V CA 0.264 62.550 62.300 -0.023 0.000 1.133 217 V CB 0.014 31.828 31.823 -0.014 0.000 0.802 217 V HN 0.214 nan 8.190 nan 0.000 0.459 218 L N 0.955 122.165 121.223 -0.021 0.000 2.488 218 L HA 0.428 4.768 4.340 -0.000 0.000 0.250 218 L C -1.896 174.965 176.870 -0.016 0.000 1.280 218 L CA -1.396 53.435 54.840 -0.016 0.000 0.929 218 L CB 1.825 43.869 42.059 -0.025 0.000 1.200 218 L HN 0.038 nan 8.230 nan 0.000 0.495 219 P HA -0.198 nan 4.420 nan 0.000 0.217 219 P C 1.202 178.497 177.300 -0.009 0.000 1.148 219 P CA 1.241 64.335 63.100 -0.011 0.000 0.834 219 P CB 0.233 31.929 31.700 -0.007 0.000 0.783 220 N N -1.106 117.591 118.700 -0.006 0.000 2.453 220 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 220 N C 1.204 176.711 175.510 -0.004 0.000 1.041 220 N CA 0.646 53.694 53.050 -0.003 0.000 0.900 220 N CB -0.632 37.855 38.487 -0.000 0.000 0.961 220 N HN 0.104 nan 8.380 nan 0.000 0.443 221 L N -0.235 120.982 121.223 -0.010 0.000 2.607 221 L HA 0.153 4.493 4.340 -0.000 0.000 0.228 221 L C 0.572 177.434 176.870 -0.014 0.000 1.123 221 L CA -0.207 54.625 54.840 -0.013 0.000 0.890 221 L CB -0.060 41.985 42.059 -0.023 0.000 1.103 221 L HN 0.077 nan 8.230 nan 0.000 0.468 222 K N 0.727 121.120 120.400 -0.013 0.000 2.511 222 K HA 0.044 4.364 4.320 -0.000 0.000 0.280 222 K C 1.236 177.830 176.600 -0.010 0.000 1.008 222 K CA 0.971 57.250 56.287 -0.013 0.000 1.050 222 K CB 0.283 32.776 32.500 -0.011 0.000 0.889 222 K HN 0.239 nan 8.250 nan 0.000 0.484 223 G N 3.574 112.368 108.800 -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 0.627 175.523 174.900 -0.007 0.000 0.975 223 G CA 0.933 46.028 45.100 -0.008 0.000 0.648 223 G HN 0.760 nan 8.290 nan 0.000 0.538 224 K N -0.887 119.509 120.400 -0.008 0.000 2.352 224 K HA 0.431 4.751 4.320 -0.000 0.000 0.194 224 K C 0.862 177.458 176.600 -0.007 0.000 1.038 224 K CA 0.332 56.616 56.287 -0.005 0.000 1.023 224 K CB 0.385 32.884 32.500 -0.002 0.000 0.840 224 K HN 0.414 nan 8.250 nan 0.000 0.519 225 L N 0.212 121.428 121.223 -0.012 0.000 2.354 225 L HA 0.443 4.782 4.340 -0.000 0.000 0.264 225 L C -0.706 176.155 176.870 -0.014 0.000 1.008 225 L CA -1.161 53.670 54.840 -0.015 0.000 0.819 225 L CB 1.782 43.825 42.059 -0.027 0.000 1.339 225 L HN -0.093 nan 8.230 nan 0.000 0.420 226 N N -0.420 118.273 118.700 -0.012 0.000 2.927 226 N HA 0.836 5.576 4.740 -0.000 0.000 0.248 226 N C -1.109 174.396 175.510 -0.007 0.000 1.443 226 N CA 0.176 53.220 53.050 -0.010 0.000 0.870 226 N CB 2.608 41.091 38.487 -0.007 0.000 1.444 226 N HN 0.861 nan 8.380 nan 0.000 0.519 227 G N -0.496 108.301 108.800 -0.005 0.000 2.340 227 G HA2 0.537 4.497 3.960 -0.000 0.000 0.299 227 G HA3 0.537 4.497 3.960 -0.000 0.000 0.299 227 G C -1.827 173.074 174.900 0.001 0.000 1.291 227 G CA -0.042 45.057 45.100 -0.001 0.000 0.841 227 G HN 0.843 nan 8.290 nan 0.000 0.500 228 I N -3.020 117.554 120.570 0.006 0.000 3.279 228 I HA 0.989 5.159 4.170 -0.000 0.000 0.315 228 I C -0.200 175.928 176.117 0.018 0.000 1.225 228 I CA -1.598 59.706 61.300 0.007 0.000 0.947 228 I CB 1.586 39.587 38.000 0.002 0.000 1.293 228 I HN 1.428 nan 8.210 nan 0.000 0.468 229 A N 2.268 125.096 122.820 0.014 0.000 2.401 229 A HA 0.924 5.244 4.320 -0.000 0.000 0.310 229 A C -1.274 176.323 177.584 0.022 0.000 1.075 229 A CA -0.620 51.436 52.037 0.031 0.000 0.746 229 A CB 1.364 20.373 19.000 0.015 0.000 1.277 229 A HN 0.762 nan 8.150 nan 0.000 0.425 230 L N 3.149 124.398 121.223 0.043 0.000 2.353 230 L HA 0.396 4.735 4.340 -0.000 0.000 0.270 230 L C -0.209 176.697 176.870 0.060 0.000 1.003 230 L CA -0.788 54.073 54.840 0.035 0.000 0.862 230 L CB 1.216 43.293 42.059 0.029 0.000 1.221 230 L HN 0.664 nan 8.230 nan 0.000 0.430 231 R N 2.610 123.139 120.500 0.049 0.000 2.438 231 R HA 0.505 4.845 4.340 -0.000 0.000 0.287 231 R C -0.298 176.059 176.300 0.094 0.000 1.077 231 R CA -0.238 55.912 56.100 0.083 0.000 1.034 231 R CB 1.607 31.940 30.300 0.054 0.000 0.993 231 R HN 0.446 nan 8.270 nan 0.000 0.459 232 V N 0.003 119.991 119.914 0.123 0.000 3.102 232 V HA 0.516 4.636 4.120 -0.000 0.000 0.312 232 V C -2.435 173.774 176.094 0.190 0.000 1.135 232 V CA -2.690 59.681 62.300 0.118 0.000 1.022 232 V CB 2.334 34.203 31.823 0.076 0.000 1.056 232 V HN 0.447 nan 8.190 nan 0.000 0.436 233 P HA 0.174 nan 4.420 nan 0.000 0.246 233 P C -0.173 177.240 177.300 0.188 0.000 1.675 233 P CA 0.616 63.899 63.100 0.306 0.000 0.908 233 P CB -0.993 30.818 31.700 0.186 0.000 1.890 234 T N -3.243 111.281 114.554 -0.050 0.000 2.886 234 T HA 0.408 4.758 4.350 -0.000 0.000 0.292 234 T C -2.267 172.003 174.700 -0.716 0.000 1.012 234 T CA -2.442 59.530 62.100 -0.213 0.000 0.982 234 T CB 2.522 71.321 68.868 -0.115 0.000 1.018 234 T HN -0.172 nan 8.240 nan 0.000 0.451 235 P HA 0.071 nan 4.420 nan 0.000 0.229 235 P C 0.005 177.058 177.300 -0.411 0.000 1.160 235 P CA 0.625 63.255 63.100 -0.783 0.000 0.777 235 P CB 0.113 31.657 31.700 -0.260 0.000 0.814 236 N N -1.625 116.910 118.700 -0.275 0.000 2.815 236 N HA 0.330 5.070 4.740 -0.000 0.000 0.253 236 N C -1.961 173.457 175.510 -0.153 0.000 1.202 236 N CA -0.358 52.589 53.050 -0.172 0.000 0.925 236 N CB 1.195 39.625 38.487 -0.094 0.000 1.622 236 N HN -0.272 nan 8.380 nan 0.000 0.497 237 V N 0.483 120.290 119.914 -0.177 0.000 3.231 237 V HA -0.063 4.057 4.120 -0.000 0.000 0.466 237 V C -0.695 175.224 176.094 -0.291 0.000 0.682 237 V CA 0.129 62.325 62.300 -0.173 0.000 2.006 237 V CB -1.271 30.536 31.823 -0.026 0.000 2.469 237 V HN 0.817 nan 8.190 nan 0.000 0.497 238 S N 2.317 117.669 115.700 -0.580 0.000 2.704 238 S HA 0.938 5.408 4.470 -0.000 0.000 0.296 238 S C -0.606 173.711 174.600 -0.472 0.000 1.138 238 S CA -0.362 57.414 58.200 -0.706 0.000 0.875 238 S CB 2.575 64.972 63.200 -1.338 0.000 1.151 238 S HN 1.651 nan 8.310 nan 0.000 0.500 239 V N 1.809 121.571 119.914 -0.253 0.000 2.777 239 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 239 V C -1.314 174.774 176.094 -0.011 0.000 1.112 239 V CA -0.665 61.502 62.300 -0.222 0.000 0.917 239 V CB 1.760 33.095 31.823 -0.813 0.000 1.018 239 V HN 0.854 nan 8.190 nan 0.000 0.426 240 V N 2.655 122.605 119.914 0.059 0.000 2.472 240 V HA 0.782 4.901 4.120 -0.000 0.000 0.290 240 V C -0.577 175.493 176.094 -0.040 0.000 1.037 240 V CA -0.327 62.007 62.300 0.056 0.000 0.908 240 V CB 1.699 33.572 31.823 0.083 0.000 0.985 240 V HN 0.917 nan 8.190 nan 0.000 0.454 241 D N 3.966 124.355 120.400 -0.017 0.000 2.454 241 D HA 0.454 5.094 4.640 -0.000 0.000 0.247 241 D C -1.036 175.280 176.300 0.027 0.000 1.129 241 D CA -0.276 53.706 54.000 -0.031 0.000 0.877 241 D CB 1.519 42.287 40.800 -0.054 0.000 1.082 241 D HN 0.742 nan 8.370 nan 0.000 0.537 242 L N 4.345 125.614 121.223 0.077 0.000 2.307 242 L HA 0.624 4.963 4.340 -0.000 0.000 0.284 242 L C -1.455 175.465 176.870 0.084 0.000 1.023 242 L CA -0.552 54.352 54.840 0.108 0.000 0.810 242 L CB 1.699 43.898 42.059 0.233 0.000 1.231 242 L HN 0.194 nan 8.230 nan 0.000 0.423 243 V N 6.040 125.986 119.914 0.053 0.000 2.444 243 V HA 0.670 4.790 4.120 -0.000 0.000 0.294 243 V C -0.544 175.571 176.094 0.035 0.000 1.022 243 V CA -0.483 61.839 62.300 0.036 0.000 0.850 243 V CB 1.726 33.560 31.823 0.017 0.000 0.992 243 V HN 0.678 nan 8.190 nan 0.000 0.426 244 V N 2.204 122.141 119.914 0.037 0.000 2.876 244 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 244 V C -0.671 175.432 176.094 0.015 0.000 1.085 244 V CA -0.826 61.492 62.300 0.031 0.000 0.945 244 V CB 1.831 33.684 31.823 0.051 0.000 1.017 244 V HN 0.885 nan 8.190 nan 0.000 0.428 245 Q N 2.186 121.994 119.800 0.014 0.000 2.257 245 Q HA 0.729 5.069 4.340 -0.000 0.000 0.255 245 Q C -0.707 175.304 176.000 0.018 0.000 0.920 245 Q CA -0.618 55.190 55.803 0.008 0.000 0.927 245 Q CB 1.959 30.703 28.738 0.009 0.000 1.229 245 Q HN 1.162 nan 8.270 nan 0.000 0.433 246 V N 0.701 120.623 119.914 0.014 0.000 3.019 246 V HA 0.486 4.606 4.120 -0.000 0.000 0.317 246 V C 0.743 176.866 176.094 0.049 0.000 1.094 246 V CA 0.003 62.331 62.300 0.046 0.000 1.000 246 V CB 1.454 33.309 31.823 0.053 0.000 1.060 246 V HN 0.952 nan 8.190 nan 0.000 0.443 247 S N 0.220 115.962 115.700 0.070 0.000 2.414 247 S HA 0.042 4.512 4.470 -0.000 0.000 0.227 247 S C 0.865 175.508 174.600 0.072 0.000 1.022 247 S CA 0.671 58.906 58.200 0.058 0.000 0.958 247 S CB -0.264 62.967 63.200 0.051 0.000 0.797 247 S HN 0.825 nan 8.310 nan 0.000 0.493 248 K N 2.183 122.654 120.400 0.118 0.000 2.253 248 K HA 0.272 4.592 4.320 -0.000 0.000 0.277 248 K C -0.827 175.845 176.600 0.119 0.000 1.053 248 K CA -0.492 55.880 56.287 0.142 0.000 0.892 248 K CB 0.541 33.169 32.500 0.214 0.000 1.102 248 K HN 0.133 nan 8.250 nan 0.000 0.469 249 K N 1.932 122.378 120.400 0.078 0.000 2.559 249 K HA -0.047 4.272 4.320 -0.000 0.000 0.279 249 K C 0.240 176.870 176.600 0.049 0.000 0.967 249 K CA 0.716 57.033 56.287 0.050 0.000 1.000 249 K CB 0.768 33.305 32.500 0.062 0.000 0.890 249 K HN 0.615 nan 8.250 nan 0.000 0.501 250 T N 1.082 115.626 114.554 -0.015 0.000 2.653 250 T HA 0.640 4.990 4.350 -0.000 0.000 0.306 250 T C -1.954 172.758 174.700 0.021 0.000 1.426 250 T CA -0.868 61.178 62.100 -0.090 0.000 1.008 250 T CB 0.527 69.079 68.868 -0.527 0.000 1.692 250 T HN 0.432 nan 8.240 nan 0.000 0.483 251 F N -0.694 119.172 119.950 -0.139 0.000 2.643 251 F HA 0.883 5.410 4.527 -0.000 0.000 0.314 251 F C 1.084 176.814 175.800 -0.117 0.000 1.096 251 F CA -0.727 57.212 58.000 -0.101 0.000 0.953 251 F CB 0.383 39.352 39.000 -0.052 0.000 1.345 251 F HN 0.638 nan 8.300 nan 0.000 0.468 252 A N 0.415 123.258 122.820 0.038 0.000 1.873 252 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 252 A C 1.749 179.291 177.584 -0.069 0.000 1.193 252 A CA 2.347 54.361 52.037 -0.038 0.000 0.629 252 A CB -1.068 17.950 19.000 0.029 0.000 0.826 252 A HN 0.908 nan 8.150 nan 0.000 0.447 253 E N -0.479 119.759 120.200 0.064 0.000 2.153 253 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 253 E C 1.909 178.429 176.600 -0.133 0.000 0.988 253 E CA 1.251 57.680 56.400 0.048 0.000 0.811 253 E CB -0.172 29.653 29.700 0.209 0.000 0.746 253 E HN 0.844 nan 8.360 nan 0.000 0.466 254 E N 0.308 120.182 120.200 -0.544 0.000 2.072 254 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 254 E C 1.893 178.298 176.600 -0.325 0.000 0.985 254 E CA 0.996 57.039 56.400 -0.594 0.000 0.801 254 E CB 0.144 29.129 29.700 -1.192 0.000 0.750 254 E HN 0.085 nan 8.360 nan 0.000 0.452 255 V N 1.577 121.241 119.914 -0.417 0.000 2.287 255 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 255 V C 1.893 177.724 176.094 -0.437 0.000 1.053 255 V CA 2.297 64.339 62.300 -0.430 0.000 1.027 255 V CB -0.762 30.780 31.823 -0.469 0.000 0.646 255 V HN 0.358 nan 8.190 nan 0.000 0.447 256 N N 0.054 118.640 118.700 -0.189 0.000 2.104 256 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 256 N C 1.943 177.452 175.510 -0.003 0.000 1.024 256 N CA 1.222 54.273 53.050 0.003 0.000 0.853 256 N CB -0.309 38.213 38.487 0.058 0.000 1.008 256 N HN 0.500 nan 8.380 nan 0.000 0.424 257 A N 1.331 124.121 122.820 -0.049 0.000 1.883 257 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 257 A C 2.356 179.923 177.584 -0.028 0.000 1.186 257 A CA 1.810 53.837 52.037 -0.016 0.000 0.624 257 A CB -1.050 17.936 19.000 -0.023 0.000 0.822 257 A HN 0.352 nan 8.150 nan 0.000 0.444 258 A N -1.154 121.601 122.820 -0.109 0.000 1.948 258 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 258 A C 1.907 179.474 177.584 -0.028 0.000 1.177 258 A CA 1.814 53.780 52.037 -0.119 0.000 0.636 258 A CB -0.750 18.145 19.000 -0.177 0.000 0.815 258 A HN 0.466 nan 8.150 nan 0.000 0.449 259 F N -0.185 119.802 119.950 0.061 0.000 2.163 259 F HA -0.030 4.497 4.527 -0.000 0.000 0.297 259 F C 2.520 178.345 175.800 0.041 0.000 1.094 259 F CA 1.053 59.085 58.000 0.053 0.000 1.290 259 F CB -0.644 38.372 39.000 0.026 0.000 1.017 259 F HN 0.150 nan 8.300 nan 0.000 0.483 260 R N 0.330 120.959 120.500 0.215 0.000 2.096 260 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 260 R C 2.002 178.362 176.300 0.101 0.000 1.127 260 R CA 1.455 57.636 56.100 0.136 0.000 0.968 260 R CB -0.591 29.768 30.300 0.098 0.000 0.861 260 R HN 0.375 nan 8.270 nan 0.000 0.440 261 E N 0.379 120.627 120.200 0.080 0.000 2.058 261 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 261 E C 2.088 178.727 176.600 0.066 0.000 0.997 261 E CA 1.642 58.074 56.400 0.054 0.000 0.801 261 E CB 0.018 29.733 29.700 0.024 0.000 0.746 261 E HN 0.185 nan 8.360 nan 0.000 0.450 262 S N 0.360 116.118 115.700 0.096 0.000 2.383 262 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 262 S C 2.066 176.722 174.600 0.093 0.000 1.026 262 S CA 0.807 59.067 58.200 0.099 0.000 0.981 262 S CB -0.120 63.167 63.200 0.145 0.000 0.818 262 S HN 0.380 nan 8.310 nan 0.000 0.472 263 A N 2.028 124.914 122.820 0.109 0.000 1.933 263 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 263 A C 1.548 179.172 177.584 0.067 0.000 1.175 263 A CA 1.599 53.689 52.037 0.089 0.000 0.628 263 A CB -0.454 18.604 19.000 0.096 0.000 0.814 263 A HN 0.377 nan 8.150 nan 0.000 0.444 264 D N -0.712 119.725 120.400 0.062 0.000 2.349 264 D HA 0.026 4.665 4.640 -0.000 0.000 0.224 264 D C 0.764 177.088 176.300 0.039 0.000 1.029 264 D CA 0.313 54.342 54.000 0.047 0.000 0.879 264 D CB 0.082 40.908 40.800 0.043 0.000 0.906 264 D HN 0.480 nan 8.370 nan 0.000 0.528 265 N N 0.210 118.935 118.700 0.042 0.000 2.457 265 N HA -0.066 4.673 4.740 -0.000 0.000 0.117 265 N C 1.529 177.059 175.510 0.033 0.000 1.604 265 N CA -0.182 52.888 53.050 0.033 0.000 1.162 265 N CB 0.020 38.525 38.487 0.029 0.000 1.047 265 N HN -0.031 nan 8.380 nan 0.000 0.345 266 E N 1.652 121.873 120.200 0.034 0.000 2.267 266 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 266 E C 0.979 177.601 176.600 0.038 0.000 0.998 266 E CA 1.179 57.598 56.400 0.032 0.000 0.830 266 E CB -0.226 29.492 29.700 0.030 0.000 0.751 266 E HN 0.413 nan 8.360 nan 0.000 0.491 267 L N 1.130 122.383 121.223 0.049 0.000 2.965 267 L HA 0.246 4.586 4.340 -0.000 0.000 0.254 267 L C 0.822 177.722 176.870 0.049 0.000 1.220 267 L CA -0.464 54.407 54.840 0.052 0.000 1.023 267 L CB 0.210 42.310 42.059 0.070 0.000 1.355 267 L HN -0.060 nan 8.230 nan 0.000 0.545 268 K N 0.890 121.315 120.400 0.043 0.000 2.451 268 K HA 0.190 4.510 4.320 -0.000 0.000 0.280 268 K C 1.225 177.847 176.600 0.036 0.000 1.020 268 K CA 1.099 57.411 56.287 0.041 0.000 1.008 268 K CB 0.450 32.971 32.500 0.034 0.000 0.917 268 K HN 0.247 nan 8.250 nan 0.000 0.478 269 G N 3.736 112.561 108.800 0.042 0.000 2.199 269 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 269 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 269 G C 0.514 175.439 174.900 0.041 0.000 0.982 269 G CA 0.270 45.393 45.100 0.039 0.000 0.632 269 G HN 0.556 nan 8.290 nan 0.000 0.529 270 I N -0.984 119.612 120.570 0.043 0.000 3.443 270 I HA 0.449 4.619 4.170 -0.000 0.000 0.277 270 I C 0.829 176.980 176.117 0.057 0.000 1.169 270 I CA 0.425 61.751 61.300 0.043 0.000 1.419 270 I CB -0.340 37.681 38.000 0.034 0.000 1.331 270 I HN 0.242 nan 8.210 nan 0.000 0.458 271 L N 0.267 121.525 121.223 0.058 0.000 2.346 271 L HA 0.593 4.933 4.340 -0.000 0.000 0.276 271 L C -0.533 176.372 176.870 0.058 0.000 1.006 271 L CA 0.152 55.024 54.840 0.053 0.000 0.817 271 L CB 1.880 43.971 42.059 0.055 0.000 1.272 271 L HN -0.079 nan 8.230 nan 0.000 0.421 272 S N 2.500 118.230 115.700 0.051 0.000 2.599 272 S HA 0.816 5.285 4.470 -0.000 0.000 0.287 272 S C -1.347 173.286 174.600 0.054 0.000 1.105 272 S CA -0.595 57.647 58.200 0.071 0.000 0.899 272 S CB 2.196 65.457 63.200 0.102 0.000 1.100 272 S HN 0.413 nan 8.310 nan 0.000 0.482 273 V N 1.365 121.326 119.914 0.079 0.000 2.487 273 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 273 V C -0.514 175.646 176.094 0.110 0.000 1.028 273 V CA -0.714 61.635 62.300 0.082 0.000 0.860 273 V CB 1.289 33.177 31.823 0.109 0.000 0.991 273 V HN 1.006 nan 8.190 nan 0.000 0.427 274 C N 4.258 123.641 119.300 0.139 0.000 2.298 274 C HA 0.521 4.981 4.460 -0.000 0.000 0.323 274 C C 0.859 175.935 174.990 0.143 0.000 1.284 274 C CA -0.461 58.658 59.018 0.169 0.000 1.577 274 C CB 0.390 28.311 27.740 0.302 0.000 2.249 274 C HN 0.939 nan 8.230 nan 0.000 0.497 275 D N 2.467 122.930 120.400 0.105 0.000 2.369 275 D HA 0.105 4.744 4.640 -0.000 0.000 0.211 275 D C 0.386 176.734 176.300 0.079 0.000 1.077 275 D CA 0.323 54.377 54.000 0.089 0.000 0.842 275 D CB 0.381 41.222 40.800 0.068 0.000 0.947 275 D HN 0.657 nan 8.370 nan 0.000 0.509 276 E N 1.809 122.057 120.200 0.080 0.000 2.313 276 E HA 0.191 4.541 4.350 -0.000 0.000 0.272 276 E C -2.100 174.547 176.600 0.077 0.000 1.038 276 E CA -1.896 54.535 56.400 0.051 0.000 0.863 276 E CB 1.225 30.928 29.700 0.005 0.000 1.060 276 E HN -0.004 nan 8.360 nan 0.000 0.402 277 P HA 0.166 nan 4.420 nan 0.000 0.244 277 P C -0.340 176.990 177.300 0.049 0.000 1.769 277 P CA 0.187 63.331 63.100 0.074 0.000 1.102 277 P CB -0.054 31.676 31.700 0.051 0.000 1.937 278 L N 2.102 123.368 121.223 0.071 0.000 2.416 278 L HA 0.656 4.996 4.340 -0.000 0.000 0.263 278 L C 0.983 177.860 176.870 0.012 0.000 1.065 278 L CA -1.278 53.538 54.840 -0.040 0.000 0.798 278 L CB 1.408 43.319 42.059 -0.247 0.000 1.267 278 L HN 0.048 nan 8.230 nan 0.000 0.467 279 V N -3.210 116.615 119.914 -0.149 0.000 3.126 279 V HA 0.385 4.505 4.120 -0.000 0.000 0.314 279 V C 0.908 176.755 176.094 -0.412 0.000 1.138 279 V CA -0.023 62.187 62.300 -0.150 0.000 1.034 279 V CB 1.416 33.214 31.823 -0.041 0.000 1.075 279 V HN 0.913 nan 8.190 nan 0.000 0.442 280 S N 1.066 116.536 115.700 -0.384 0.000 2.380 280 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 280 S C 1.706 176.211 174.600 -0.159 0.000 1.043 280 S CA 2.241 60.269 58.200 -0.288 0.000 1.038 280 S CB -1.017 62.233 63.200 0.083 0.000 0.872 280 S HN 0.996 nan 8.310 nan 0.000 0.456 281 I N 3.006 123.483 120.570 -0.155 0.000 2.423 281 I HA -0.160 4.010 4.170 -0.000 0.000 0.254 281 I C 1.317 177.286 176.117 -0.248 0.000 1.151 281 I CA 1.501 62.707 61.300 -0.157 0.000 1.421 281 I CB -0.404 37.520 38.000 -0.127 0.000 1.079 281 I HN 0.232 nan 8.210 nan 0.000 0.431 282 D N -0.324 119.835 120.400 -0.401 0.000 2.348 282 D HA -0.126 4.513 4.640 -0.000 0.000 0.216 282 D C 1.545 177.376 176.300 -0.780 0.000 0.970 282 D CA 1.097 54.740 54.000 -0.595 0.000 0.889 282 D CB -0.120 40.235 40.800 -0.742 0.000 0.912 282 D HN 0.382 nan 8.370 nan 0.000 0.524 283 F N 0.674 120.441 119.950 -0.305 0.000 2.727 283 F HA 0.177 4.703 4.527 -0.000 0.000 0.302 283 F C 1.153 176.878 175.800 -0.125 0.000 1.097 283 F CA -0.351 57.519 58.000 -0.216 0.000 1.330 283 F CB 0.072 38.919 39.000 -0.255 0.000 1.084 283 F HN -0.426 nan 8.300 nan 0.000 0.578 284 R N -0.561 119.897 120.500 -0.071 0.000 2.570 284 R HA 0.034 4.373 4.340 -0.000 0.000 0.277 284 R C 0.765 176.982 176.300 -0.139 0.000 1.039 284 R CA 0.327 56.376 56.100 -0.084 0.000 1.065 284 R CB 0.242 30.462 30.300 -0.134 0.000 0.964 284 R HN 0.296 nan 8.270 nan 0.000 0.428 285 C N 1.786 120.978 119.300 -0.181 0.000 4.432 285 C HA -0.140 4.320 4.460 -0.000 0.000 0.294 285 C C 0.735 175.656 174.990 -0.115 0.000 1.398 285 C CA 1.065 59.803 59.018 -0.466 0.000 1.988 285 C CB -2.647 24.703 27.740 -0.650 0.000 1.251 285 C HN 0.946 nan 8.230 nan 0.000 0.791 286 T N -2.203 112.430 114.554 0.133 0.000 2.889 286 T HA 0.407 4.757 4.350 -0.000 0.000 0.291 286 T C 0.725 175.641 174.700 0.360 0.000 0.995 286 T CA -0.253 61.968 62.100 0.202 0.000 1.092 286 T CB 1.346 70.346 68.868 0.219 0.000 0.954 286 T HN 0.279 nan 8.240 nan 0.000 0.506 287 D N 0.857 121.437 120.400 0.300 0.000 2.277 287 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 287 D C 1.436 177.827 176.300 0.152 0.000 0.962 287 D CA 0.445 54.596 54.000 0.252 0.000 0.865 287 D CB -0.212 40.700 40.800 0.187 0.000 0.939 287 D HN 0.632 nan 8.370 nan 0.000 0.510 288 V N -0.866 119.141 119.914 0.156 0.000 3.237 288 V HA 0.113 4.233 4.120 -0.000 0.000 0.305 288 V C 1.409 177.585 176.094 0.137 0.000 1.096 288 V CA -0.256 62.118 62.300 0.123 0.000 1.130 288 V CB 1.123 33.019 31.823 0.122 0.000 1.048 288 V HN -0.165 nan 8.190 nan 0.000 0.484 289 S N 0.480 116.242 115.700 0.102 0.000 2.439 289 S HA 0.132 4.602 4.470 -0.000 0.000 0.224 289 S C 0.862 175.532 174.600 0.117 0.000 1.029 289 S CA 0.954 59.218 58.200 0.106 0.000 0.946 289 S CB 0.041 63.273 63.200 0.054 0.000 0.797 289 S HN 1.032 nan 8.310 nan 0.000 0.504 290 S N 0.476 116.237 115.700 0.102 0.000 2.546 290 S HA 0.541 5.011 4.470 -0.000 0.000 0.272 290 S C -1.416 173.216 174.600 0.054 0.000 1.140 290 S CA -0.518 57.733 58.200 0.084 0.000 0.920 290 S CB 1.748 64.998 63.200 0.084 0.000 1.083 290 S HN 0.060 nan 8.310 nan 0.000 0.476 291 T N 5.279 119.852 114.554 0.032 0.000 2.847 291 T HA 0.425 4.774 4.350 -0.000 0.000 0.291 291 T C -0.355 174.293 174.700 -0.087 0.000 0.998 291 T CA -0.524 61.587 62.100 0.019 0.000 0.967 291 T CB 0.436 69.378 68.868 0.123 0.000 0.954 291 T HN 0.540 nan 8.240 nan 0.000 0.441 292 I N 3.033 123.496 120.570 -0.177 0.000 2.556 292 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 292 I C 0.796 176.881 176.117 -0.053 0.000 1.114 292 I CA -0.242 60.892 61.300 -0.276 0.000 1.418 292 I CB 0.424 38.206 38.000 -0.364 0.000 1.394 292 I HN 0.644 nan 8.210 nan 0.000 0.552 293 D N 5.054 125.421 120.400 -0.055 0.000 2.468 293 D HA 0.061 4.701 4.640 -0.000 0.000 0.218 293 D C 1.346 177.677 176.300 0.051 0.000 1.155 293 D CA -0.047 54.014 54.000 0.102 0.000 0.924 293 D CB 0.918 41.807 40.800 0.149 0.000 1.029 293 D HN 0.631 nan 8.370 nan 0.000 0.515 294 S N 1.894 117.641 115.700 0.078 0.000 2.380 294 S HA -0.276 4.194 4.470 -0.000 0.000 0.229 294 S C 1.885 176.525 174.600 0.066 0.000 1.043 294 S CA 1.665 59.912 58.200 0.078 0.000 1.038 294 S CB -0.459 62.796 63.200 0.092 0.000 0.872 294 S HN 0.414 nan 8.310 nan 0.000 0.456 295 S N 1.276 117.021 115.700 0.075 0.000 2.555 295 S HA 0.201 4.671 4.470 -0.000 0.000 0.230 295 S C 1.481 176.110 174.600 0.049 0.000 0.978 295 S CA 0.512 58.750 58.200 0.063 0.000 0.934 295 S CB -0.667 62.575 63.200 0.070 0.000 0.766 295 S HN 0.590 nan 8.310 nan 0.000 0.533 296 L N 0.975 122.221 121.223 0.037 0.000 2.640 296 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 296 L C 0.365 177.232 176.870 -0.005 0.000 1.123 296 L CA -0.113 54.733 54.840 0.011 0.000 0.900 296 L CB -0.332 41.719 42.059 -0.014 0.000 1.146 296 L HN 0.173 nan 8.230 nan 0.000 0.484 297 T N 2.320 116.878 114.554 0.006 0.000 2.888 297 T HA 0.312 4.662 4.350 -0.000 0.000 0.301 297 T C 0.047 174.749 174.700 0.003 0.000 1.001 297 T CA 0.629 62.733 62.100 0.005 0.000 1.147 297 T CB 0.571 69.455 68.868 0.028 0.000 0.931 297 T HN 0.050 nan 8.240 nan 0.000 0.541 298 M N 2.371 121.967 119.600 -0.007 0.000 2.619 298 M HA 0.657 5.137 4.480 -0.000 0.000 0.297 298 M C -1.252 175.036 176.300 -0.019 0.000 1.229 298 M CA -1.074 54.223 55.300 -0.005 0.000 0.860 298 M CB 2.676 35.275 32.600 -0.002 0.000 1.741 298 M HN 0.192 nan 8.290 nan 0.000 0.462 299 V N 2.670 122.576 119.914 -0.012 0.000 2.612 299 V HA 0.545 4.664 4.120 -0.000 0.000 0.301 299 V C -0.938 175.152 176.094 -0.006 0.000 1.059 299 V CA -0.678 61.607 62.300 -0.025 0.000 0.886 299 V CB 2.043 33.843 31.823 -0.038 0.000 1.007 299 V HN 0.764 nan 8.190 nan 0.000 0.426 300 M N 2.390 121.984 119.600 -0.010 0.000 2.436 300 M HA 0.557 5.037 4.480 -0.000 0.000 0.331 300 M C 1.104 177.402 176.300 -0.003 0.000 1.135 300 M CA -0.122 55.176 55.300 -0.003 0.000 0.987 300 M CB 0.973 33.571 32.600 -0.003 0.000 1.687 300 M HN 0.963 nan 8.290 nan 0.000 0.445 301 G N 1.886 110.687 108.800 0.001 0.000 2.283 301 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.280 301 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.280 301 G C 0.340 175.242 174.900 0.003 0.000 1.029 301 G CA 0.673 45.775 45.100 0.002 0.000 0.840 301 G HN 0.935 nan 8.290 nan 0.000 0.505 302 D N -1.231 119.173 120.400 0.007 0.000 2.729 302 D HA -0.291 4.349 4.640 -0.000 0.000 0.190 302 D C 0.954 177.245 176.300 -0.014 0.000 1.089 302 D CA 2.133 56.141 54.000 0.012 0.000 1.041 302 D CB -1.017 39.799 40.800 0.026 0.000 1.112 302 D HN 0.835 nan 8.370 nan 0.000 0.413 303 D N -0.439 119.949 120.400 -0.020 0.000 2.520 303 D HA 0.138 4.778 4.640 -0.000 0.000 0.223 303 D C 0.588 176.865 176.300 -0.039 0.000 1.186 303 D CA -0.239 53.741 54.000 -0.034 0.000 0.821 303 D CB -0.189 40.606 40.800 -0.008 0.000 1.072 303 D HN 0.219 nan 8.370 nan 0.000 0.518 304 M N 2.159 121.740 119.600 -0.032 0.000 2.080 304 M HA 0.371 4.851 4.480 -0.000 0.000 0.350 304 M C -1.518 174.761 176.300 -0.036 0.000 1.143 304 M CA -0.619 54.666 55.300 -0.025 0.000 1.064 304 M CB 1.162 33.755 32.600 -0.011 0.000 1.429 304 M HN -0.278 nan 8.290 nan 0.000 0.418 305 V N 5.391 125.278 119.914 -0.045 0.000 2.407 305 V HA 0.382 4.502 4.120 -0.000 0.000 0.278 305 V C -0.182 175.912 176.094 -0.001 0.000 1.037 305 V CA -0.585 61.685 62.300 -0.050 0.000 0.900 305 V CB 1.424 33.188 31.823 -0.098 0.000 0.983 305 V HN 0.728 nan 8.190 nan 0.000 0.459 306 K N 4.309 124.708 120.400 -0.002 0.000 2.307 306 K HA 0.707 5.027 4.320 -0.000 0.000 0.263 306 K C -1.591 175.013 176.600 0.007 0.000 0.973 306 K CA -0.438 55.855 56.287 0.010 0.000 0.846 306 K CB 1.772 34.268 32.500 -0.006 0.000 1.100 306 K HN 0.503 nan 8.250 nan 0.000 0.438 307 V N 5.699 125.623 119.914 0.016 0.000 2.540 307 V HA 0.433 4.553 4.120 -0.000 0.000 0.302 307 V C -0.422 175.568 176.094 -0.174 0.000 1.035 307 V CA -1.000 61.258 62.300 -0.071 0.000 0.873 307 V CB 1.693 33.467 31.823 -0.082 0.000 0.992 307 V HN 0.697 nan 8.190 nan 0.000 0.428 308 I N 4.036 124.454 120.570 -0.252 0.000 2.339 308 I HA 0.722 4.892 4.170 -0.000 0.000 0.290 308 I C 0.310 176.140 176.117 -0.479 0.000 0.994 308 I CA -0.273 60.827 61.300 -0.333 0.000 1.191 308 I CB 1.317 39.128 38.000 -0.315 0.000 1.343 308 I HN 0.728 nan 8.210 nan 0.000 0.458 309 A N 6.690 129.227 122.820 -0.472 0.000 2.371 309 A HA 0.726 5.046 4.320 -0.000 0.000 0.311 309 A C -1.529 175.874 177.584 -0.301 0.000 1.068 309 A CA -0.527 51.257 52.037 -0.423 0.000 0.744 309 A CB 0.818 19.585 19.000 -0.389 0.000 1.239 309 A HN 0.650 nan 8.150 nan 0.000 0.435 310 W N 0.956 122.107 121.300 -0.247 0.000 2.375 310 W HA 0.618 5.278 4.660 -0.000 0.000 0.336 310 W C -0.466 176.078 176.519 0.043 0.000 1.160 310 W CA 0.304 57.484 57.345 -0.275 0.000 1.266 310 W CB 1.150 29.991 29.460 -1.033 0.000 1.195 310 W HN 0.687 nan 8.180 nan 0.000 0.599 311 Y N -0.503 119.868 120.300 0.119 0.000 2.436 311 Y HA 0.248 4.797 4.550 -0.000 0.000 0.327 311 Y C -1.101 174.870 175.900 0.118 0.000 1.138 311 Y CA -2.244 55.921 58.100 0.108 0.000 1.042 311 Y CB 0.537 39.041 38.460 0.075 0.000 1.302 311 Y HN 0.336 nan 8.280 nan 0.000 0.439 312 D N 4.083 124.626 120.400 0.237 0.000 2.402 312 D HA 0.025 4.665 4.640 -0.000 0.000 0.235 312 D C 0.733 177.138 176.300 0.175 0.000 1.226 312 D CA 0.163 54.254 54.000 0.151 0.000 0.918 312 D CB 0.490 41.435 40.800 0.241 0.000 1.043 312 D HN 0.840 nan 8.370 nan 0.000 0.506 313 N N 3.257 121.957 118.700 0.000 0.000 2.348 313 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 313 N C 0.798 176.411 175.510 0.172 0.000 1.019 313 N CA 0.972 54.084 53.050 0.103 0.000 0.880 313 N CB 0.163 38.592 38.487 -0.097 0.000 0.965 313 N HN 0.558 nan 8.380 nan 0.000 0.437 314 E N -0.155 120.145 120.200 0.166 0.000 2.057 314 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 314 E C 1.695 178.462 176.600 0.277 0.000 0.959 314 E CA 0.032 56.551 56.400 0.198 0.000 0.828 314 E CB -0.247 29.548 29.700 0.158 0.000 0.800 314 E HN 0.333 nan 8.360 nan 0.000 0.460 315 W N 1.756 123.109 121.300 0.087 0.000 2.378 315 W HA -0.083 4.577 4.660 -0.000 0.000 0.313 315 W C 2.062 178.644 176.519 0.105 0.000 1.197 315 W CA 1.905 59.294 57.345 0.074 0.000 1.304 315 W CB -0.399 29.082 29.460 0.034 0.000 1.148 315 W HN 0.121 nan 8.180 nan 0.000 0.494 316 G N -0.409 108.575 108.800 0.306 0.000 2.440 316 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.218 316 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.218 316 G C 1.322 176.287 174.900 0.109 0.000 1.154 316 G CA 1.280 46.496 45.100 0.193 0.000 0.767 316 G HN 0.428 nan 8.290 nan 0.000 0.552 317 Y N 1.964 122.309 120.300 0.076 0.000 2.163 317 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 317 Y C 3.123 179.023 175.900 -0.001 0.000 1.136 317 Y CA 1.857 59.991 58.100 0.057 0.000 1.147 317 Y CB -0.247 38.272 38.460 0.100 0.000 0.987 317 Y HN 0.222 nan 8.280 nan 0.000 0.509 318 S N 0.297 116.038 115.700 0.070 0.000 2.400 318 S HA -0.238 4.232 4.470 -0.000 0.000 0.232 318 S C 1.815 176.277 174.600 -0.230 0.000 1.025 318 S CA 1.353 59.522 58.200 -0.052 0.000 0.993 318 S CB -0.297 62.870 63.200 -0.056 0.000 0.808 318 S HN 0.539 nan 8.310 nan 0.000 0.478 319 Q N 0.569 120.155 119.800 -0.357 0.000 2.124 319 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 319 Q C 2.221 178.085 176.000 -0.226 0.000 0.977 319 Q CA 0.883 56.476 55.803 -0.351 0.000 0.850 319 Q CB -0.196 28.345 28.738 -0.328 0.000 0.901 319 Q HN 0.374 nan 8.270 nan 0.000 0.429 320 R N -0.037 120.323 120.500 -0.233 0.000 2.090 320 R HA -0.026 4.313 4.340 -0.000 0.000 0.228 320 R C 2.355 178.510 176.300 -0.242 0.000 1.110 320 R CA 0.585 56.547 56.100 -0.231 0.000 0.973 320 R CB -0.985 29.148 30.300 -0.277 0.000 0.869 320 R HN 0.129 nan 8.270 nan 0.000 0.440 321 V N 0.778 120.519 119.914 -0.289 0.000 2.343 321 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 321 V C 2.547 178.665 176.094 0.039 0.000 1.051 321 V CA 1.525 63.742 62.300 -0.138 0.000 1.036 321 V CB -0.495 31.311 31.823 -0.028 0.000 0.654 321 V HN 0.011 nan 8.190 nan 0.000 0.451 322 V N 0.110 120.048 119.914 0.039 0.000 2.407 322 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 322 V C 2.274 178.337 176.094 -0.052 0.000 1.055 322 V CA 2.109 64.407 62.300 -0.003 0.000 1.049 322 V CB -0.684 30.998 31.823 -0.234 0.000 0.662 322 V HN 0.551 nan 8.190 nan 0.000 0.455 323 D N -0.187 120.158 120.400 -0.092 0.000 2.117 323 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 323 D C 1.942 178.186 176.300 -0.095 0.000 0.987 323 D CA 1.052 54.998 54.000 -0.089 0.000 0.829 323 D CB -0.208 40.537 40.800 -0.092 0.000 0.961 323 D HN 0.336 nan 8.370 nan 0.000 0.460 324 L N 0.868 122.026 121.223 -0.108 0.000 2.056 324 L HA 0.002 4.341 4.340 -0.000 0.000 0.207 324 L C 2.120 178.895 176.870 -0.159 0.000 1.078 324 L CA 1.501 56.248 54.840 -0.155 0.000 0.749 324 L CB -0.797 41.176 42.059 -0.143 0.000 0.901 324 L HN -0.044 nan 8.230 nan 0.000 0.433 325 A N -0.739 122.039 122.820 -0.071 0.000 1.908 325 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 325 A C 2.000 179.563 177.584 -0.035 0.000 1.181 325 A CA 1.941 53.961 52.037 -0.029 0.000 0.627 325 A CB -0.881 18.169 19.000 0.082 0.000 0.818 325 A HN 0.504 nan 8.150 nan 0.000 0.445 326 D N 0.018 120.393 120.400 -0.042 0.000 2.123 326 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 326 D C 1.805 178.085 176.300 -0.034 0.000 0.992 326 D CA 1.190 55.167 54.000 -0.038 0.000 0.833 326 D CB -0.345 40.427 40.800 -0.048 0.000 0.954 326 D HN 0.548 nan 8.370 nan 0.000 0.455 327 I N 0.151 120.672 120.570 -0.081 0.000 2.226 327 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 327 I C 2.393 178.486 176.117 -0.039 0.000 1.100 327 I CA 0.503 61.750 61.300 -0.087 0.000 1.374 327 I CB -0.155 37.726 38.000 -0.198 0.000 1.057 327 I HN -0.099 nan 8.210 nan 0.000 0.413 328 V N 1.152 120.994 119.914 -0.119 0.000 2.332 328 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 328 V C 2.713 179.020 176.094 0.356 0.000 1.055 328 V CA 2.174 64.530 62.300 0.093 0.000 1.038 328 V CB -0.931 30.940 31.823 0.079 0.000 0.651 328 V HN 0.517 nan 8.190 nan 0.000 0.450 329 A N 0.060 122.993 122.820 0.189 0.000 1.898 329 A HA -0.241 4.078 4.320 -0.000 0.000 0.216 329 A C 2.003 179.692 177.584 0.173 0.000 1.181 329 A CA 2.102 54.230 52.037 0.153 0.000 0.620 329 A CB -0.803 18.203 19.000 0.010 0.000 0.819 329 A HN 0.713 nan 8.150 nan 0.000 0.442 330 N N -0.559 118.213 118.700 0.120 0.000 2.309 330 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 330 N C 0.655 176.239 175.510 0.123 0.000 1.018 330 N CA 0.809 53.915 53.050 0.095 0.000 0.876 330 N CB 0.039 38.557 38.487 0.052 0.000 0.972 330 N HN 0.207 nan 8.380 nan 0.000 0.434 331 K N -0.091 120.423 120.400 0.191 0.000 2.397 331 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 331 K C -0.329 176.322 176.600 0.085 0.000 1.022 331 K CA -0.263 56.115 56.287 0.152 0.000 1.141 331 K CB -0.059 32.578 32.500 0.228 0.000 0.857 331 K HN 0.265 nan 8.250 nan 0.000 0.514 332 W N 2.959 124.229 121.300 -0.050 0.000 2.223 332 W HA -0.005 4.654 4.660 -0.000 0.000 0.334 332 W C -0.072 176.200 176.519 -0.413 0.000 1.334 332 W CA 0.724 57.916 57.345 -0.254 0.000 1.246 332 W CB 0.485 29.889 29.460 -0.093 0.000 1.184 332 W HN 0.158 nan 8.180 nan 0.000 0.563 333 Q N 0.000 119.134 119.800 -1.110 0.000 2.315 333 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 333 Q CA 0.000 55.476 55.803 -0.545 0.000 1.022 333 Q CB 0.000 28.436 28.738 -0.504 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481