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 1jn0_1_A DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRCW HGDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVXGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP QLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADQELKG 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 0.000 176.521 176.600 -0.131 0.000 0.988 0 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 0 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 1 L N 2.794 123.924 121.223 -0.156 0.000 2.319 1 L HA 0.525 4.865 4.340 0.000 0.000 0.281 1 L C -1.160 175.625 176.870 -0.141 0.000 1.005 1 L CA -0.227 54.520 54.840 -0.155 0.000 0.828 1 L CB 1.321 43.279 42.059 -0.167 0.000 1.227 1 L HN 0.022 nan 8.230 nan 0.000 0.415 2 K N 4.387 124.723 120.400 -0.107 0.000 2.361 2 K HA 0.258 4.578 4.320 0.000 0.000 0.283 2 K C -0.872 175.658 176.600 -0.115 0.000 1.078 2 K CA -0.020 56.215 56.287 -0.086 0.000 1.041 2 K CB 0.334 32.803 32.500 -0.053 0.000 0.932 2 K HN 0.487 nan 8.250 nan 0.000 0.462 3 V N 2.400 122.245 119.914 -0.115 0.000 2.547 3 V HA 0.540 4.660 4.120 0.000 0.000 0.299 3 V C -0.146 175.867 176.094 -0.135 0.000 1.040 3 V CA -0.845 61.374 62.300 -0.136 0.000 0.913 3 V CB 1.634 33.402 31.823 -0.092 0.000 0.992 3 V HN 0.794 nan 8.190 nan 0.000 0.449 4 A N 5.442 128.091 122.820 -0.285 0.000 2.356 4 A HA 0.824 5.144 4.320 0.000 0.000 0.310 4 A C -0.792 176.603 177.584 -0.315 0.000 1.075 4 A CA -0.547 51.262 52.037 -0.380 0.000 0.746 4 A CB 0.860 19.277 19.000 -0.971 0.000 1.221 4 A HN 0.756 nan 8.150 nan 0.000 0.443 5 I N 2.462 122.980 120.570 -0.087 0.000 2.297 5 I HA 0.175 4.345 4.170 0.000 0.000 0.291 5 I C -0.047 176.119 176.117 0.082 0.000 1.033 5 I CA -0.411 60.900 61.300 0.019 0.000 1.253 5 I CB 1.093 39.234 38.000 0.235 0.000 1.396 5 I HN 0.675 nan 8.210 nan 0.000 0.476 6 N N 5.074 123.808 118.700 0.056 0.000 2.457 6 N HA 0.554 5.294 4.740 0.000 0.000 0.250 6 N C -0.205 175.455 175.510 0.250 0.000 0.982 6 N CA 0.131 53.313 53.050 0.219 0.000 0.941 6 N CB 1.073 39.711 38.487 0.251 0.000 1.120 6 N HN 0.840 nan 8.380 nan 0.000 0.505 7 G N 2.971 111.942 108.800 0.285 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 -0.770 174.327 174.900 0.328 0.000 1.159 7 G CA -0.822 44.439 45.100 0.269 0.000 1.098 7 G HN 0.489 nan 8.290 nan 0.000 0.473 8 F N 3.531 123.562 119.950 0.134 0.000 2.871 8 F HA 0.519 5.046 4.527 0.000 0.000 0.317 8 F C 1.205 177.074 175.800 0.116 0.000 1.193 8 F CA -0.135 57.944 58.000 0.130 0.000 1.311 8 F CB -0.073 39.006 39.000 0.132 0.000 1.380 8 F HN 0.598 nan 8.300 nan 0.000 0.557 9 G N 0.857 109.687 108.800 0.051 0.000 2.882 9 G HA2 0.138 4.098 3.960 0.000 0.000 0.164 9 G HA3 0.138 4.098 3.960 0.000 0.000 0.164 9 G C 1.157 176.016 174.900 -0.068 0.000 1.429 9 G CA -0.297 44.800 45.100 -0.005 0.000 1.059 9 G HN 0.083 nan 8.290 nan 0.000 0.581 10 R N -0.489 120.006 120.500 -0.009 0.000 2.080 10 R HA -0.041 4.299 4.340 0.000 0.000 0.236 10 R C 2.415 178.731 176.300 0.027 0.000 1.137 10 R CA 0.992 57.093 56.100 0.002 0.000 0.943 10 R CB -1.031 29.291 30.300 0.036 0.000 0.846 10 R HN 0.417 nan 8.270 nan 0.000 0.431 11 I N -0.258 120.351 120.570 0.066 0.000 2.406 11 I HA -0.038 4.132 4.170 0.000 0.000 0.249 11 I C 2.375 178.576 176.117 0.141 0.000 1.122 11 I CA 1.200 62.577 61.300 0.127 0.000 1.431 11 I CB -1.861 36.236 38.000 0.161 0.000 1.087 11 I HN 0.188 nan 8.210 nan 0.000 0.424 12 G N 1.629 110.490 108.800 0.102 0.000 2.491 12 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 12 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 12 G C 1.879 176.839 174.900 0.100 0.000 1.180 12 G CA 0.523 45.727 45.100 0.173 0.000 0.774 12 G HN 0.325 nan 8.290 nan 0.000 0.562 13 R N 0.040 120.369 120.500 -0.286 0.000 2.090 13 R HA 0.019 4.359 4.340 0.000 0.000 0.228 13 R C 2.376 178.611 176.300 -0.108 0.000 1.110 13 R CA 0.844 56.667 56.100 -0.462 0.000 0.973 13 R CB -0.441 29.479 30.300 -0.634 0.000 0.869 13 R HN 0.334 nan 8.270 nan 0.000 0.440 14 N N 0.690 119.395 118.700 0.007 0.000 2.084 14 N HA -0.175 4.565 4.740 0.000 0.000 0.190 14 N C 1.709 177.256 175.510 0.061 0.000 1.030 14 N CA 1.215 54.326 53.050 0.100 0.000 0.849 14 N CB -0.225 38.363 38.487 0.168 0.000 1.012 14 N HN 0.057 nan 8.380 nan 0.000 0.423 15 F N 2.374 122.323 119.950 -0.002 0.000 2.043 15 F HA -0.239 4.288 4.527 0.000 0.000 0.297 15 F C 2.343 178.220 175.800 0.128 0.000 1.118 15 F CA 1.181 59.199 58.000 0.030 0.000 1.202 15 F CB -0.806 38.248 39.000 0.089 0.000 0.965 15 F HN -0.023 nan 8.300 nan 0.000 0.482 16 L N 1.059 122.361 121.223 0.130 0.000 2.043 16 L HA -0.227 4.113 4.340 0.000 0.000 0.212 16 L C 2.454 179.207 176.870 -0.195 0.000 1.075 16 L CA 2.021 56.882 54.840 0.034 0.000 0.752 16 L CB -0.759 41.487 42.059 0.313 0.000 0.891 16 L HN 0.161 nan 8.230 nan 0.000 0.432 17 R N -2.000 118.395 120.500 -0.174 0.000 2.153 17 R HA -0.079 4.261 4.340 0.000 0.000 0.218 17 R C 2.353 178.611 176.300 -0.071 0.000 1.072 17 R CA 1.107 57.065 56.100 -0.236 0.000 0.990 17 R CB -0.741 29.352 30.300 -0.346 0.000 0.889 17 R HN 0.441 nan 8.270 nan 0.000 0.452 18 C N 0.508 119.652 119.300 -0.260 0.000 2.446 18 C HA -0.093 4.367 4.460 0.000 0.000 0.277 18 C C 2.536 177.418 174.990 -0.181 0.000 1.275 18 C CA 0.439 59.170 59.018 -0.479 0.000 1.727 18 C CB -0.812 26.518 27.740 -0.682 0.000 2.010 18 C HN 0.761 nan 8.230 nan 0.000 0.486 19 W N 0.493 121.567 121.300 -0.377 0.000 2.640 19 W HA 0.020 4.680 4.660 0.000 0.000 0.268 19 W C 2.039 178.482 176.519 -0.126 0.000 1.263 19 W CA 0.985 58.158 57.345 -0.286 0.000 1.344 19 W CB -1.364 27.851 29.460 -0.408 0.000 1.093 19 W HN 0.507 nan 8.180 nan 0.000 0.603 20 H N 2.105 120.799 119.070 -0.626 0.000 2.297 20 H HA -0.160 4.396 4.556 0.000 0.000 0.289 20 H C 1.540 176.735 175.328 -0.222 0.000 1.105 20 H CA 2.668 58.338 56.048 -0.631 0.000 1.219 20 H CB -0.892 28.731 29.762 -0.232 0.000 1.351 20 H HN 0.066 nan 8.280 nan 0.000 0.481 21 G N -0.365 108.393 108.800 -0.069 0.000 2.778 21 G HA2 0.072 4.032 3.960 0.000 0.000 0.287 21 G HA3 0.072 4.032 3.960 0.000 0.000 0.287 21 G C 0.023 174.923 174.900 -0.000 0.000 0.747 21 G CA 0.377 45.460 45.100 -0.027 0.000 1.961 21 G HN 0.565 nan 8.290 nan 0.000 0.539 22 D N 0.849 121.275 120.400 0.044 0.000 2.615 22 D HA 0.031 4.671 4.640 0.000 0.000 0.259 22 D C 1.411 177.736 176.300 0.041 0.000 0.999 22 D CA 0.599 54.617 54.000 0.030 0.000 0.938 22 D CB 0.700 41.509 40.800 0.015 0.000 1.121 22 D HN 0.227 nan 8.370 nan 0.000 0.487 23 S N 0.458 116.179 115.700 0.035 0.000 2.539 23 S HA 0.364 4.834 4.470 0.000 0.000 0.185 23 S C -2.146 172.443 174.600 -0.018 0.000 1.181 23 S CA -0.898 57.316 58.200 0.023 0.000 1.216 23 S CB 1.224 64.425 63.200 0.001 0.000 1.476 23 S HN 0.086 nan 8.310 nan 0.000 0.395 24 P HA 0.226 nan 4.420 nan 0.000 0.286 24 P C 0.074 177.212 177.300 -0.270 0.000 1.394 24 P CA 0.080 63.065 63.100 -0.192 0.000 0.763 24 P CB 0.254 31.747 31.700 -0.345 0.000 1.632 25 L N -2.189 118.741 121.223 -0.488 0.000 2.664 25 L HA 0.633 4.973 4.340 0.000 0.000 0.253 25 L C -0.184 176.351 176.870 -0.558 0.000 1.293 25 L CA -0.363 54.218 54.840 -0.433 0.000 1.280 25 L CB -0.459 41.356 42.059 -0.408 0.000 1.993 25 L HN 0.033 nan 8.230 nan 0.000 0.577 26 D N -0.595 119.563 120.400 -0.403 0.000 2.386 26 D HA 0.342 4.982 4.640 0.000 0.000 0.247 26 D C -1.472 174.809 176.300 -0.032 0.000 1.336 26 D CA -0.289 53.593 54.000 -0.197 0.000 0.976 26 D CB 1.220 41.992 40.800 -0.048 0.000 1.257 26 D HN 0.220 nan 8.370 nan 0.000 0.570 27 V N 4.418 124.449 119.914 0.195 0.000 2.403 27 V HA 0.079 4.199 4.120 0.000 0.000 0.265 27 V C 1.708 177.952 176.094 0.251 0.000 1.034 27 V CA 0.114 62.605 62.300 0.318 0.000 1.036 27 V CB 0.638 32.858 31.823 0.662 0.000 1.032 27 V HN 0.580 nan 8.190 nan 0.000 0.478 28 V N 3.574 123.565 119.914 0.128 0.000 3.661 28 V HA 0.366 4.486 4.120 0.000 0.000 0.271 28 V C 0.365 176.516 176.094 0.096 0.000 1.315 28 V CA 0.237 62.600 62.300 0.106 0.000 1.072 28 V CB 0.650 32.517 31.823 0.073 0.000 0.830 28 V HN 0.466 nan 8.190 nan 0.000 0.443 29 V N 0.020 119.987 119.914 0.088 0.000 3.159 29 V HA 0.637 4.757 4.120 0.000 0.000 0.308 29 V C -0.882 175.261 176.094 0.083 0.000 1.190 29 V CA -0.732 61.636 62.300 0.112 0.000 1.037 29 V CB 2.371 34.335 31.823 0.234 0.000 1.060 29 V HN 0.193 nan 8.190 nan 0.000 0.437 30 I N 1.894 122.509 120.570 0.076 0.000 2.586 30 I HA 0.368 4.538 4.170 0.000 0.000 0.288 30 I C -1.100 175.069 176.117 0.087 0.000 1.147 30 I CA -0.374 60.928 61.300 0.004 0.000 1.047 30 I CB 2.203 40.024 38.000 -0.299 0.000 1.244 30 I HN 0.688 nan 8.210 nan 0.000 0.429 31 N N 4.540 123.358 118.700 0.196 0.000 2.589 31 N HA 0.161 4.901 4.740 0.000 0.000 0.232 31 N C -1.160 174.463 175.510 0.188 0.000 1.015 31 N CA -0.171 53.011 53.050 0.220 0.000 0.931 31 N CB 0.564 39.258 38.487 0.345 0.000 1.150 31 N HN 0.408 nan 8.380 nan 0.000 0.512 32 D N 2.013 122.491 120.400 0.130 0.000 2.472 32 D HA 0.121 4.761 4.640 0.000 0.000 0.234 32 D C 1.127 177.514 176.300 0.145 0.000 1.088 32 D CA -0.343 53.761 54.000 0.173 0.000 0.882 32 D CB 0.817 41.712 40.800 0.158 0.000 1.037 32 D HN 0.597 nan 8.370 nan 0.000 0.520 33 T N 0.559 115.204 114.554 0.151 0.000 2.755 33 T HA -0.155 4.195 4.350 0.000 0.000 0.266 33 T C 1.358 176.119 174.700 0.103 0.000 1.041 33 T CA 0.997 63.168 62.100 0.118 0.000 1.147 33 T CB -0.675 68.262 68.868 0.115 0.000 0.847 33 T HN 0.375 nan 8.240 nan 0.000 0.478 37 V N 1.328 121.275 119.914 0.055 0.000 2.295 37 V HA -0.165 3.955 4.120 0.000 0.000 0.246 37 V C 3.074 179.215 176.094 0.078 0.000 1.049 37 V CA 2.560 64.889 62.300 0.049 0.000 1.024 37 V CB -0.646 31.198 31.823 0.035 0.000 0.648 37 V HN 0.830 nan 8.190 nan 0.000 0.447 38 K N 1.127 121.573 120.400 0.077 0.000 1.978 38 K HA -0.313 4.007 4.320 0.000 0.000 0.214 38 K C 2.118 178.806 176.600 0.148 0.000 1.049 38 K CA 2.234 58.576 56.287 0.092 0.000 0.939 38 K CB -1.047 31.488 32.500 0.058 0.000 0.721 38 K HN 0.513 nan 8.250 nan 0.000 0.441 39 Q N 0.885 120.772 119.800 0.145 0.000 2.112 39 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 39 Q C 2.171 178.330 176.000 0.265 0.000 0.987 39 Q CA 2.122 58.044 55.803 0.198 0.000 0.858 39 Q CB -0.232 28.604 28.738 0.163 0.000 0.905 39 Q HN 0.483 nan 8.270 nan 0.000 0.420 40 A N 0.226 123.195 122.820 0.249 0.000 1.865 40 A HA -0.240 4.080 4.320 0.000 0.000 0.217 40 A C 2.216 180.017 177.584 0.362 0.000 1.191 40 A CA 2.210 54.452 52.037 0.340 0.000 0.623 40 A CB -0.912 18.153 19.000 0.107 0.000 0.826 40 A HN 0.603 nan 8.150 nan 0.000 0.444 41 S N -1.130 114.708 115.700 0.229 0.000 2.406 41 S HA -0.174 4.296 4.470 0.000 0.000 0.228 41 S C 1.858 176.575 174.600 0.195 0.000 1.020 41 S CA 1.384 59.699 58.200 0.190 0.000 0.965 41 S CB -0.705 62.566 63.200 0.118 0.000 0.798 41 S HN 0.760 nan 8.310 nan 0.000 0.488 42 H N 2.010 121.174 119.070 0.156 0.000 2.293 42 H HA 0.168 4.724 4.556 0.000 0.000 0.300 42 H C 1.761 177.219 175.328 0.216 0.000 1.082 42 H CA 1.703 57.875 56.048 0.207 0.000 1.308 42 H CB -0.498 29.392 29.762 0.212 0.000 1.375 42 H HN 0.302 nan 8.280 nan 0.000 0.495 43 L N -0.122 121.208 121.223 0.180 0.000 2.376 43 L HA -0.076 4.264 4.340 0.000 0.000 0.219 43 L C 2.015 178.893 176.870 0.013 0.000 1.133 43 L CA 0.361 55.249 54.840 0.079 0.000 0.816 43 L CB -0.151 41.984 42.059 0.128 0.000 0.933 43 L HN 0.321 nan 8.230 nan 0.000 0.449 44 L N -0.792 120.480 121.223 0.082 0.000 2.249 44 L HA -0.021 4.319 4.340 0.000 0.000 0.207 44 L C 2.304 179.204 176.870 0.051 0.000 1.090 44 L CA 1.607 56.496 54.840 0.083 0.000 0.802 44 L CB -0.447 41.798 42.059 0.311 0.000 0.947 44 L HN -0.057 nan 8.230 nan 0.000 0.453 45 K N -0.827 119.516 120.400 -0.096 0.000 2.186 45 K HA 0.019 4.339 4.320 0.000 0.000 0.202 45 K C -0.445 175.795 176.600 -0.600 0.000 1.052 45 K CA 0.623 56.691 56.287 -0.365 0.000 0.965 45 K CB 0.041 32.120 32.500 -0.701 0.000 0.746 45 K HN 0.253 nan 8.250 nan 0.000 0.457 46 Y N 0.338 120.569 120.300 -0.115 0.000 2.364 46 Y HA 0.329 4.880 4.550 0.000 0.000 0.340 46 Y C -0.427 175.405 175.900 -0.114 0.000 0.975 46 Y CA -1.547 56.466 58.100 -0.147 0.000 1.089 46 Y CB 1.597 39.880 38.460 -0.294 0.000 1.192 46 Y HN -0.125 nan 8.280 nan 0.000 0.454 47 D N 1.183 121.620 120.400 0.062 0.000 2.602 47 D HA 0.164 4.804 4.640 0.000 0.000 0.245 47 D C -0.050 176.255 176.300 0.008 0.000 1.325 47 D CA -0.067 53.937 54.000 0.006 0.000 0.952 47 D CB 1.811 42.581 40.800 -0.050 0.000 1.317 47 D HN 0.564 nan 8.370 nan 0.000 0.577 48 S N 2.355 118.064 115.700 0.015 0.000 2.465 48 S HA -0.082 4.388 4.470 0.000 0.000 0.241 48 S C 1.784 176.378 174.600 -0.010 0.000 1.000 48 S CA 0.749 58.956 58.200 0.011 0.000 0.964 48 S CB 0.365 63.581 63.200 0.026 0.000 0.763 48 S HN 0.611 nan 8.310 nan 0.000 0.512 49 I N -0.863 119.693 120.570 -0.024 0.000 3.565 49 I HA 0.112 4.282 4.170 0.000 0.000 0.287 49 I C 1.485 177.550 176.117 -0.088 0.000 1.193 49 I CA 0.283 61.554 61.300 -0.048 0.000 1.402 49 I CB 0.105 38.083 38.000 -0.037 0.000 1.284 49 I HN 0.185 nan 8.210 nan 0.000 0.454 50 L N 0.784 121.950 121.223 -0.095 0.000 2.375 50 L HA 0.342 4.682 4.340 0.000 0.000 0.215 50 L C 0.932 177.710 176.870 -0.155 0.000 1.108 50 L CA 0.962 55.703 54.840 -0.165 0.000 0.830 50 L CB -0.713 41.248 42.059 -0.163 0.000 0.959 50 L HN 0.354 nan 8.230 nan 0.000 0.457 51 G N -1.287 107.462 108.800 -0.085 0.000 2.707 51 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 51 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 51 G C -0.191 174.699 174.900 -0.016 0.000 1.315 51 G CA -0.474 44.597 45.100 -0.048 0.000 0.832 51 G HN 0.007 nan 8.290 nan 0.000 0.573 52 T N 1.765 116.340 114.554 0.035 0.000 2.867 52 T HA 0.320 4.670 4.350 0.000 0.000 0.297 52 T C 0.483 175.210 174.700 0.045 0.000 0.989 52 T CA 0.221 62.347 62.100 0.044 0.000 1.159 52 T CB 0.356 69.283 68.868 0.098 0.000 0.928 52 T HN 0.753 nan 8.240 nan 0.000 0.538 53 F N 4.039 123.871 119.950 -0.196 0.000 2.571 53 F HA 0.097 4.624 4.527 0.000 0.000 0.384 53 F C 0.732 176.432 175.800 -0.166 0.000 1.058 53 F CA -1.842 56.047 58.000 -0.185 0.000 1.200 53 F CB -0.110 38.755 39.000 -0.224 0.000 1.077 53 F HN 0.500 nan 8.300 nan 0.000 0.558 54 D N 5.133 125.704 120.400 0.284 0.000 2.545 54 D HA 0.460 5.100 4.640 0.000 0.000 0.227 54 D C -0.900 175.248 176.300 -0.253 0.000 1.150 54 D CA 0.279 54.281 54.000 0.004 0.000 1.046 54 D CB -0.510 40.328 40.800 0.063 0.000 1.098 54 D HN 0.678 nan 8.370 nan 0.000 0.502 55 A N 2.413 124.913 122.820 -0.533 0.000 2.590 55 A HA 0.251 4.571 4.320 0.000 0.000 0.296 55 A C -0.764 176.504 177.584 -0.526 0.000 1.050 55 A CA -0.869 50.752 52.037 -0.692 0.000 0.697 55 A CB 1.009 19.127 19.000 -1.470 0.000 1.277 55 A HN 0.197 nan 8.150 nan 0.000 0.411 56 D N 2.063 122.256 120.400 -0.346 0.000 2.541 56 D HA 0.266 4.906 4.640 0.000 0.000 0.231 56 D C -0.309 175.852 176.300 -0.233 0.000 1.163 56 D CA 0.580 54.443 54.000 -0.227 0.000 1.077 56 D CB 0.157 40.871 40.800 -0.143 0.000 1.110 56 D HN 0.234 nan 8.370 nan 0.000 0.499 57 V N 4.219 123.975 119.914 -0.262 0.000 2.372 57 V HA 0.172 4.292 4.120 0.000 0.000 0.261 57 V C 0.688 176.731 176.094 -0.085 0.000 1.055 57 V CA -0.153 62.037 62.300 -0.184 0.000 0.930 57 V CB 0.874 32.586 31.823 -0.184 0.000 1.031 57 V HN 0.205 nan 8.190 nan 0.000 0.479 58 K N 2.592 122.962 120.400 -0.050 0.000 2.208 58 K HA 0.756 5.076 4.320 0.000 0.000 0.240 58 K C -0.175 176.430 176.600 0.008 0.000 1.088 58 K CA -0.870 55.409 56.287 -0.013 0.000 0.902 58 K CB 1.513 34.002 32.500 -0.018 0.000 1.355 58 K HN 0.489 nan 8.250 nan 0.000 0.526 59 T N -1.269 113.295 114.554 0.016 0.000 2.735 59 T HA 0.284 4.634 4.350 0.000 0.000 0.262 59 T C 1.003 175.712 174.700 0.014 0.000 0.955 59 T CA -0.264 61.849 62.100 0.022 0.000 1.022 59 T CB 1.219 70.106 68.868 0.032 0.000 1.455 59 T HN 0.726 nan 8.240 nan 0.000 0.583 60 G N -0.482 108.327 108.800 0.015 0.000 2.441 60 G HA2 0.128 4.088 3.960 0.000 0.000 0.212 60 G HA3 0.128 4.088 3.960 0.000 0.000 0.212 60 G C 0.205 175.114 174.900 0.016 0.000 1.164 60 G CA 0.480 45.588 45.100 0.015 0.000 0.811 60 G HN 0.668 nan 8.290 nan 0.000 0.535 61 D N -0.764 119.645 120.400 0.016 0.000 3.404 61 D HA 0.339 4.979 4.640 0.000 0.000 0.329 61 D C -0.524 175.786 176.300 0.016 0.000 1.421 61 D CA 0.244 54.254 54.000 0.016 0.000 0.742 61 D CB 0.113 40.922 40.800 0.015 0.000 1.290 61 D HN 0.349 nan 8.370 nan 0.000 0.600 62 S N -1.127 114.582 115.700 0.014 0.000 2.751 62 S HA 0.595 5.065 4.470 0.000 0.000 0.289 62 S C -0.557 174.047 174.600 0.006 0.000 0.965 62 S CA -0.715 57.490 58.200 0.008 0.000 0.855 62 S CB 0.212 63.421 63.200 0.014 0.000 1.068 62 S HN 0.398 nan 8.310 nan 0.000 0.462 63 A N 1.016 123.833 122.820 -0.005 0.000 2.280 63 A HA 0.871 5.191 4.320 0.000 0.000 0.268 63 A C 0.080 177.665 177.584 0.001 0.000 1.111 63 A CA -0.068 51.971 52.037 0.003 0.000 0.814 63 A CB -0.013 18.986 19.000 -0.002 0.000 1.093 63 A HN 2.180 nan 8.150 nan 0.000 0.498 64 I N -1.550 119.017 120.570 -0.006 0.000 2.611 64 I HA 0.526 4.696 4.170 0.000 0.000 0.287 64 I C -0.493 175.593 176.117 -0.052 0.000 1.184 64 I CA 0.047 61.336 61.300 -0.017 0.000 1.054 64 I CB 1.686 39.678 38.000 -0.014 0.000 1.257 64 I HN 0.368 nan 8.210 nan 0.000 0.435 65 S N 4.676 120.337 115.700 -0.066 0.000 2.730 65 S HA 0.734 5.205 4.470 0.000 0.000 0.284 65 S C 0.513 175.035 174.600 -0.130 0.000 1.153 65 S CA -0.313 57.794 58.200 -0.155 0.000 0.995 65 S CB 1.526 64.619 63.200 -0.178 0.000 1.058 65 S HN 1.053 nan 8.310 nan 0.000 0.552 69 K N 0.749 121.148 120.400 -0.001 0.000 2.258 69 K HA 0.556 4.876 4.320 0.000 0.000 0.264 69 K C -0.609 176.000 176.600 0.014 0.000 1.007 69 K CA -0.106 56.190 56.287 0.016 0.000 0.941 69 K CB 1.712 34.232 32.500 0.034 0.000 0.966 69 K HN 0.036 nan 8.250 nan 0.000 0.480 70 V N 5.046 124.976 119.914 0.026 0.000 2.398 70 V HA 0.362 4.482 4.120 0.000 0.000 0.286 70 V C -0.152 175.965 176.094 0.040 0.000 1.026 70 V CA -0.689 61.626 62.300 0.025 0.000 0.868 70 V CB 1.155 32.992 31.823 0.023 0.000 0.982 70 V HN 0.579 nan 8.190 nan 0.000 0.443 71 I N 4.155 124.746 120.570 0.034 0.000 2.389 71 I HA 0.410 4.580 4.170 0.000 0.000 0.288 71 I C 0.066 176.200 176.117 0.028 0.000 0.999 71 I CA -0.974 60.353 61.300 0.045 0.000 1.129 71 I CB 1.831 39.856 38.000 0.041 0.000 1.288 71 I HN 0.469 nan 8.210 nan 0.000 0.444 72 K N 5.222 125.650 120.400 0.047 0.000 2.448 72 K HA 0.263 4.583 4.320 0.000 0.000 0.278 72 K C -1.082 175.539 176.600 0.035 0.000 1.009 72 K CA 0.183 56.499 56.287 0.047 0.000 0.995 72 K CB 0.654 33.198 32.500 0.073 0.000 0.917 72 K HN 0.377 nan 8.250 nan 0.000 0.481 73 V N 5.265 125.192 119.914 0.020 0.000 2.487 73 V HA 0.491 4.611 4.120 0.000 0.000 0.298 73 V C -0.694 175.417 176.094 0.028 0.000 1.028 73 V CA -0.873 61.429 62.300 0.003 0.000 0.860 73 V CB 1.734 33.541 31.823 -0.026 0.000 0.991 73 V HN 0.576 nan 8.190 nan 0.000 0.427 74 V N 2.946 122.888 119.914 0.048 0.000 3.040 74 V HA 0.692 4.812 4.120 0.000 0.000 0.312 74 V C -0.284 175.838 176.094 0.046 0.000 1.115 74 V CA -0.503 61.819 62.300 0.037 0.000 0.998 74 V CB 2.589 34.425 31.823 0.022 0.000 1.042 74 V HN 0.829 nan 8.190 nan 0.000 0.433 75 S N 2.217 117.934 115.700 0.028 0.000 2.672 75 S HA 0.671 5.141 4.470 0.000 0.000 0.291 75 S C -1.485 173.130 174.600 0.025 0.000 1.145 75 S CA -0.498 57.729 58.200 0.046 0.000 1.013 75 S CB 1.110 64.340 63.200 0.050 0.000 1.017 75 S HN 0.868 nan 8.310 nan 0.000 0.487 76 D N 1.744 122.168 120.400 0.039 0.000 2.633 76 D HA 0.091 4.731 4.640 0.000 0.000 0.198 76 D C 0.281 176.620 176.300 0.065 0.000 1.273 76 D CA -0.409 53.604 54.000 0.021 0.000 0.830 76 D CB 1.036 41.812 40.800 -0.040 0.000 1.771 76 D HN 0.451 nan 8.370 nan 0.000 0.547 77 R N 2.654 123.205 120.500 0.085 0.000 2.313 77 R HA 0.048 4.388 4.340 0.000 0.000 0.199 77 R C -0.104 176.290 176.300 0.157 0.000 0.958 77 R CA -0.041 56.150 56.100 0.151 0.000 1.047 77 R CB -0.434 29.947 30.300 0.135 0.000 0.955 77 R HN 0.141 nan 8.270 nan 0.000 0.481 78 N N 2.110 120.841 118.700 0.051 0.000 2.817 78 N HA 0.199 4.939 4.740 0.000 0.000 0.234 78 N C -2.054 173.381 175.510 -0.124 0.000 1.066 78 N CA -2.260 50.779 53.050 -0.018 0.000 0.926 78 N CB 1.507 39.978 38.487 -0.027 0.000 1.176 78 N HN -0.161 nan 8.380 nan 0.000 0.506 79 P HA -0.267 nan 4.420 nan 0.000 0.222 79 P C 1.597 178.746 177.300 -0.251 0.000 1.155 79 P CA 1.447 64.358 63.100 -0.316 0.000 0.890 79 P CB 0.209 31.381 31.700 -0.879 0.000 0.790 80 V N -2.333 117.445 119.914 -0.228 0.000 2.490 80 V HA -0.235 3.885 4.120 0.000 0.000 0.250 80 V C 1.419 177.405 176.094 -0.180 0.000 1.061 80 V CA 2.150 64.350 62.300 -0.167 0.000 1.064 80 V CB -1.822 29.929 31.823 -0.120 0.000 0.670 80 V HN 0.129 nan 8.190 nan 0.000 0.461 81 N N 0.680 119.272 118.700 -0.181 0.000 2.501 81 N HA 0.264 5.004 4.740 0.000 0.000 0.195 81 N C -0.002 175.341 175.510 -0.279 0.000 1.213 81 N CA -0.139 52.805 53.050 -0.177 0.000 0.864 81 N CB -0.161 38.253 38.487 -0.121 0.000 0.999 81 N HN 0.492 nan 8.380 nan 0.000 0.454 82 L N 0.822 121.768 121.223 -0.461 0.000 2.350 82 L HA 0.251 4.591 4.340 0.000 0.000 0.275 82 L C -1.537 174.857 176.870 -0.793 0.000 1.099 82 L CA -1.868 52.457 54.840 -0.858 0.000 0.808 82 L CB 1.006 42.136 42.059 -1.549 0.000 1.149 82 L HN -0.227 nan 8.230 nan 0.000 0.442 83 P HA -0.111 nan 4.420 nan 0.000 0.242 83 P C 0.861 178.212 177.300 0.085 0.000 1.198 83 P CA 0.733 63.715 63.100 -0.197 0.000 0.756 83 P CB 0.016 31.661 31.700 -0.092 0.000 0.911 84 W N 0.319 121.635 121.300 0.025 0.000 2.277 84 W HA -0.265 4.395 4.660 0.000 0.000 0.327 84 W C 2.483 179.016 176.519 0.023 0.000 1.284 84 W CA 0.586 57.945 57.345 0.023 0.000 1.277 84 W CB -1.591 27.887 29.460 0.030 0.000 1.141 84 W HN 0.063 nan 8.180 nan 0.000 0.482 85 G N 0.828 109.782 108.800 0.257 0.000 2.552 85 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 85 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 85 G C 1.019 175.989 174.900 0.116 0.000 1.240 85 G CA 1.704 46.894 45.100 0.150 0.000 0.796 85 G HN 0.148 nan 8.290 nan 0.000 0.568 86 D N 0.547 120.998 120.400 0.084 0.000 2.149 86 D HA -0.141 4.499 4.640 0.000 0.000 0.194 86 D C 2.528 178.877 176.300 0.082 0.000 1.001 86 D CA 1.171 55.210 54.000 0.065 0.000 0.849 86 D CB -0.315 40.507 40.800 0.037 0.000 0.939 86 D HN 0.345 nan 8.370 nan 0.000 0.449 87 M N -0.949 118.725 119.600 0.122 0.000 2.349 87 M HA 0.074 4.554 4.480 0.000 0.000 0.266 87 M C 1.069 177.431 176.300 0.104 0.000 1.076 87 M CA 1.014 56.388 55.300 0.122 0.000 1.126 87 M CB 0.290 32.998 32.600 0.180 0.000 1.392 87 M HN 0.138 nan 8.290 nan 0.000 0.440 88 G N 2.002 110.874 108.800 0.120 0.000 2.255 88 G HA2 -0.157 3.803 3.960 0.000 0.000 0.239 88 G HA3 -0.157 3.803 3.960 0.000 0.000 0.239 88 G C -0.216 174.724 174.900 0.066 0.000 1.083 88 G CA -0.643 44.509 45.100 0.087 0.000 0.826 88 G HN 0.285 nan 8.290 nan 0.000 0.493 89 I N 1.039 121.661 120.570 0.088 0.000 2.598 89 I HA 0.133 4.303 4.170 0.000 0.000 0.284 89 I C 1.018 177.110 176.117 -0.042 0.000 1.140 89 I CA -0.048 61.237 61.300 -0.026 0.000 1.420 89 I CB 0.624 38.523 38.000 -0.167 0.000 1.387 89 I HN 0.174 nan 8.210 nan 0.000 0.553 90 D N 4.616 124.975 120.400 -0.068 0.000 2.214 90 D HA 0.032 4.672 4.640 0.000 0.000 0.217 90 D C 0.470 176.729 176.300 -0.068 0.000 0.973 90 D CA 0.976 54.956 54.000 -0.033 0.000 0.880 90 D CB 0.342 41.117 40.800 -0.041 0.000 1.031 90 D HN 0.244 nan 8.370 nan 0.000 0.468 91 L N 1.009 122.150 121.223 -0.136 0.000 2.346 91 L HA 0.395 4.735 4.340 0.000 0.000 0.276 91 L C -1.173 175.515 176.870 -0.304 0.000 1.006 91 L CA -0.791 53.947 54.840 -0.170 0.000 0.817 91 L CB 2.207 44.182 42.059 -0.140 0.000 1.272 91 L HN -0.293 nan 8.230 nan 0.000 0.421 92 V N 6.357 126.063 119.914 -0.346 0.000 2.350 92 V HA 0.352 4.472 4.120 0.000 0.000 0.285 92 V C -0.261 175.611 176.094 -0.371 0.000 1.014 92 V CA -0.493 61.498 62.300 -0.514 0.000 0.831 92 V CB 1.341 32.723 31.823 -0.734 0.000 1.000 92 V HN 0.520 nan 8.190 nan 0.000 0.433 93 I N 4.435 124.788 120.570 -0.361 0.000 2.311 93 I HA 0.198 4.368 4.170 0.000 0.000 0.297 93 I C 0.934 176.935 176.117 -0.194 0.000 1.131 93 I CA -0.050 61.046 61.300 -0.340 0.000 1.289 93 I CB 0.210 37.853 38.000 -0.594 0.000 1.446 93 I HN 0.491 nan 8.210 nan 0.000 0.524 94 E N 5.310 125.451 120.200 -0.098 0.000 1.775 94 E HA 0.184 4.534 4.350 0.000 0.000 0.266 94 E C 1.010 177.673 176.600 0.104 0.000 1.191 94 E CA -0.059 56.384 56.400 0.073 0.000 1.048 94 E CB 0.207 30.017 29.700 0.184 0.000 1.081 94 E HN 0.663 nan 8.360 nan 0.000 0.434 95 G N 1.828 110.686 108.800 0.097 0.000 3.707 95 G HA2 -0.086 3.874 3.960 0.000 0.000 0.286 95 G HA3 -0.086 3.874 3.960 0.000 0.000 0.286 95 G C 1.168 176.143 174.900 0.125 0.000 1.112 95 G CA 0.342 45.503 45.100 0.102 0.000 0.861 95 G HN 0.445 nan 8.290 nan 0.000 0.534 96 T N -2.652 112.001 114.554 0.165 0.000 3.067 96 T HA 0.274 4.624 4.350 0.000 0.000 0.261 96 T C 2.107 176.826 174.700 0.032 0.000 1.110 96 T CA 1.268 63.447 62.100 0.132 0.000 1.113 96 T CB -0.184 68.804 68.868 0.200 0.000 0.917 96 T HN 1.174 nan 8.240 nan 0.000 0.499 97 G N 0.423 109.240 108.800 0.029 0.000 2.168 97 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 97 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 97 G C 0.892 175.726 174.900 -0.110 0.000 0.977 97 G CA 0.887 45.974 45.100 -0.022 0.000 0.659 97 G HN 1.486 nan 8.290 nan 0.000 0.533 98 V N -4.545 115.216 119.914 -0.254 0.000 3.572 98 V HA 0.637 4.757 4.120 0.000 0.000 0.260 98 V C 0.847 176.591 176.094 -0.583 0.000 1.324 98 V CA 0.419 62.426 62.300 -0.489 0.000 1.068 98 V CB -0.121 31.254 31.823 -0.747 0.000 0.837 98 V HN 0.291 nan 8.190 nan 0.000 0.450 99 F N 2.644 122.626 119.950 0.053 0.000 2.334 99 F HA 0.633 5.160 4.527 0.000 0.000 0.343 99 F C 0.896 176.733 175.800 0.061 0.000 1.136 99 F CA -0.595 57.432 58.000 0.044 0.000 1.237 99 F CB 1.303 40.323 39.000 0.034 0.000 1.525 99 F HN 0.042 nan 8.300 nan 0.000 0.528 100 V N -2.499 117.499 119.914 0.140 0.000 3.528 100 V HA 0.238 4.358 4.120 0.000 0.000 0.294 100 V C 0.244 176.396 176.094 0.097 0.000 1.404 100 V CA -0.147 62.220 62.300 0.111 0.000 1.065 100 V CB -0.261 31.599 31.823 0.062 0.000 0.904 100 V HN 0.399 nan 8.190 nan 0.000 0.435 101 D N 0.103 120.567 120.400 0.106 0.000 2.272 101 D HA 0.238 4.878 4.640 0.000 0.000 0.247 101 D C 1.057 177.410 176.300 0.088 0.000 0.990 101 D CA -0.739 53.310 54.000 0.081 0.000 0.931 101 D CB 2.413 43.252 40.800 0.066 0.000 1.195 101 D HN -0.011 nan 8.370 nan 0.000 0.477 102 R N 0.576 121.115 120.500 0.066 0.000 2.113 102 R HA -0.198 4.142 4.340 0.000 0.000 0.244 102 R C 1.304 177.637 176.300 0.056 0.000 1.142 102 R CA 2.105 58.240 56.100 0.059 0.000 0.953 102 R CB -0.151 30.174 30.300 0.043 0.000 0.860 102 R HN 0.524 nan 8.270 nan 0.000 0.438 103 D N -1.169 119.262 120.400 0.052 0.000 2.095 103 D HA -0.154 4.486 4.640 0.000 0.000 0.192 103 D C 1.747 178.075 176.300 0.047 0.000 0.990 103 D CA 1.791 55.816 54.000 0.043 0.000 0.836 103 D CB -0.565 40.261 40.800 0.044 0.000 0.979 103 D HN 0.518 nan 8.370 nan 0.000 0.447 104 G N 1.058 109.921 108.800 0.106 0.000 2.491 104 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 104 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 104 G C 1.726 176.647 174.900 0.035 0.000 1.180 104 G CA 1.737 46.950 45.100 0.188 0.000 0.774 104 G HN 0.398 nan 8.290 nan 0.000 0.562 105 A N 0.753 123.645 122.820 0.120 0.000 1.972 105 A HA 0.164 4.484 4.320 0.000 0.000 0.219 105 A C 2.680 180.275 177.584 0.018 0.000 1.169 105 A CA 1.972 54.071 52.037 0.102 0.000 0.635 105 A CB -0.982 18.121 19.000 0.172 0.000 0.810 105 A HN 0.637 nan 8.150 nan 0.000 0.446 106 G N -0.470 108.337 108.800 0.012 0.000 2.501 106 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 106 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 106 G C 1.521 176.402 174.900 -0.033 0.000 1.114 106 G CA 1.301 46.408 45.100 0.012 0.000 0.757 106 G HN 0.476 nan 8.290 nan 0.000 0.559 107 K N 0.158 120.463 120.400 -0.160 0.000 2.063 107 K HA -0.076 4.244 4.320 0.000 0.000 0.208 107 K C 2.265 178.791 176.600 -0.122 0.000 1.048 107 K CA 0.986 57.136 56.287 -0.228 0.000 0.928 107 K CB -0.362 31.848 32.500 -0.484 0.000 0.713 107 K HN 0.359 nan 8.250 nan 0.000 0.442 108 H N 0.390 119.472 119.070 0.020 0.000 2.290 108 H HA -0.089 4.467 4.556 0.000 0.000 0.298 108 H C 2.098 177.561 175.328 0.224 0.000 1.087 108 H CA 1.607 57.792 56.048 0.228 0.000 1.291 108 H CB -0.544 29.329 29.762 0.185 0.000 1.369 108 H HN 0.093 nan 8.280 nan 0.000 0.492 109 L N 0.866 122.233 121.223 0.240 0.000 1.997 109 L HA -0.288 4.052 4.340 0.000 0.000 0.216 109 L C 2.650 179.599 176.870 0.131 0.000 1.074 109 L CA 2.083 57.016 54.840 0.156 0.000 0.763 109 L CB -0.712 41.404 42.059 0.095 0.000 0.890 109 L HN 0.402 nan 8.230 nan 0.000 0.434 110 Q N -0.051 119.798 119.800 0.082 0.000 2.500 110 Q HA -0.061 4.279 4.340 0.000 0.000 0.213 110 Q C 1.750 177.778 176.000 0.046 0.000 0.974 110 Q CA 1.062 56.893 55.803 0.047 0.000 0.918 110 Q CB -0.212 28.531 28.738 0.008 0.000 0.980 110 Q HN 0.480 nan 8.270 nan 0.000 0.505 111 A N 0.666 123.540 122.820 0.089 0.000 2.275 111 A HA 0.479 4.799 4.320 0.000 0.000 0.212 111 A C 1.560 179.217 177.584 0.123 0.000 1.201 111 A CA 0.498 52.555 52.037 0.033 0.000 0.843 111 A CB 0.042 18.987 19.000 -0.091 0.000 0.873 111 A HN 0.615 nan 8.150 nan 0.000 0.492 112 G N -2.119 106.790 108.800 0.181 0.000 2.211 112 G HA2 0.172 4.132 3.960 0.000 0.000 0.201 112 G HA3 0.172 4.132 3.960 0.000 0.000 0.201 112 G C 0.444 175.479 174.900 0.225 0.000 0.997 112 G CA 0.013 45.224 45.100 0.184 0.000 0.652 112 G HN 1.435 nan 8.290 nan 0.000 0.500 113 A N 0.294 123.293 122.820 0.298 0.000 2.407 113 A HA 0.707 5.027 4.320 0.000 0.000 0.248 113 A C 1.229 178.874 177.584 0.103 0.000 1.082 113 A CA 1.161 53.289 52.037 0.152 0.000 0.785 113 A CB 0.452 19.477 19.000 0.042 0.000 1.020 113 A HN 0.365 nan 8.150 nan 0.000 0.489 114 K N 0.921 121.359 120.400 0.064 0.000 2.017 114 K HA 0.062 4.382 4.320 0.000 0.000 0.207 114 K C 0.596 177.243 176.600 0.078 0.000 1.035 114 K CA 0.911 57.253 56.287 0.092 0.000 0.947 114 K CB -0.026 32.553 32.500 0.132 0.000 0.749 114 K HN 0.631 nan 8.250 nan 0.000 0.443 115 K N 0.626 121.060 120.400 0.057 0.000 2.258 115 K HA 0.461 4.781 4.320 0.000 0.000 0.236 115 K C -1.278 175.322 176.600 -0.000 0.000 1.008 115 K CA -0.673 55.646 56.287 0.054 0.000 0.869 115 K CB 2.302 34.858 32.500 0.093 0.000 1.171 115 K HN -0.187 nan 8.250 nan 0.000 0.447 116 V N 2.648 122.575 119.914 0.022 0.000 2.577 116 V HA 0.254 4.374 4.120 0.000 0.000 0.303 116 V C -1.277 174.819 176.094 0.004 0.000 1.042 116 V CA -0.910 61.390 62.300 0.001 0.000 0.872 116 V CB 1.618 33.499 31.823 0.095 0.000 0.998 116 V HN 0.481 nan 8.190 nan 0.000 0.423 117 L N 6.918 128.108 121.223 -0.056 0.000 2.335 117 L HA 0.580 4.920 4.340 0.000 0.000 0.268 117 L C -0.144 176.711 176.870 -0.025 0.000 1.037 117 L CA -0.033 54.773 54.840 -0.056 0.000 0.895 117 L CB 0.405 42.380 42.059 -0.139 0.000 1.266 117 L HN 0.547 nan 8.230 nan 0.000 0.439 118 I N 4.145 124.742 120.570 0.045 0.000 2.662 118 I HA -0.054 4.116 4.170 0.000 0.000 0.285 118 I C 0.793 176.966 176.117 0.093 0.000 1.161 118 I CA 0.418 61.768 61.300 0.084 0.000 1.415 118 I CB 0.371 38.436 38.000 0.109 0.000 1.385 118 I HN 0.585 nan 8.210 nan 0.000 0.552 119 T N 6.561 121.178 114.554 0.105 0.000 3.500 119 T HA 0.402 4.752 4.350 0.000 0.000 0.244 119 T C 0.345 175.185 174.700 0.234 0.000 0.962 119 T CA 0.099 62.320 62.100 0.200 0.000 0.932 119 T CB -0.454 68.509 68.868 0.158 0.000 1.096 119 T HN 0.783 nan 8.240 nan 0.000 0.617 120 A N 0.719 123.652 122.820 0.188 0.000 2.483 120 A HA 0.730 5.050 4.320 0.000 0.000 0.306 120 A C -2.823 174.828 177.584 0.113 0.000 1.137 120 A CA -1.372 50.732 52.037 0.112 0.000 0.626 120 A CB 0.167 19.189 19.000 0.037 0.000 1.352 120 A HN 0.000 nan 8.150 nan 0.000 0.508 121 P HA 0.134 nan 4.420 nan 0.000 0.313 121 P C -0.699 176.635 177.300 0.055 0.000 1.332 121 P CA 0.287 63.421 63.100 0.056 0.000 0.777 121 P CB 0.262 31.980 31.700 0.031 0.000 1.599 122 K N 0.183 120.609 120.400 0.043 0.000 2.592 122 K HA 0.437 4.757 4.320 0.000 0.000 0.212 122 K C 0.617 177.233 176.600 0.026 0.000 1.013 122 K CA 0.144 56.450 56.287 0.032 0.000 1.034 122 K CB 0.563 33.084 32.500 0.035 0.000 1.292 122 K HN 0.768 nan 8.250 nan 0.000 0.521 123 G N 3.043 111.853 108.800 0.017 0.000 2.779 123 G HA2 -0.312 3.648 3.960 0.000 0.000 0.284 123 G HA3 -0.312 3.648 3.960 0.000 0.000 0.284 123 G C -0.071 174.835 174.900 0.010 0.000 1.326 123 G CA 0.041 45.148 45.100 0.011 0.000 0.983 123 G HN 0.529 nan 8.290 nan 0.000 0.555 124 D N 2.514 122.923 120.400 0.014 0.000 2.906 124 D HA 0.302 4.943 4.640 0.000 0.000 0.237 124 D C 0.595 176.909 176.300 0.023 0.000 1.201 124 D CA 0.761 54.769 54.000 0.014 0.000 0.998 124 D CB -0.423 40.386 40.800 0.015 0.000 1.183 124 D HN 0.458 nan 8.370 nan 0.000 0.436 125 I N 0.761 121.345 120.570 0.023 0.000 2.499 125 I HA 0.225 4.395 4.170 0.000 0.000 0.288 125 I C -2.411 173.721 176.117 0.024 0.000 1.048 125 I CA -2.240 59.084 61.300 0.040 0.000 1.062 125 I CB 2.291 40.325 38.000 0.057 0.000 1.238 125 I HN -0.379 nan 8.210 nan 0.000 0.426 126 P HA 0.060 nan 4.420 nan 0.000 0.267 126 P C -0.225 177.059 177.300 -0.027 0.000 1.209 126 P CA 0.306 63.396 63.100 -0.017 0.000 0.763 126 P CB 0.435 32.242 31.700 0.178 0.000 0.816 127 T N 2.863 117.288 114.554 -0.215 0.000 2.809 127 T HA 0.569 4.919 4.350 0.000 0.000 0.284 127 T C -1.129 173.428 174.700 -0.237 0.000 0.992 127 T CA -0.567 61.480 62.100 -0.088 0.000 0.957 127 T CB 0.176 69.029 68.868 -0.026 0.000 0.942 127 T HN 0.063 nan 8.240 nan 0.000 0.439 128 Y N 2.184 122.493 120.300 0.016 0.000 2.468 128 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 128 Y C -0.185 175.705 175.900 -0.017 0.000 1.021 128 Y CA -1.365 56.737 58.100 0.003 0.000 1.079 128 Y CB 2.123 40.581 38.460 -0.004 0.000 1.226 128 Y HN 0.464 nan 8.280 nan 0.000 0.460 129 V N 3.481 123.479 119.914 0.141 0.000 2.376 129 V HA 0.250 4.370 4.120 0.000 0.000 0.287 129 V C -0.507 175.619 176.094 0.052 0.000 1.015 129 V CA -1.085 61.254 62.300 0.066 0.000 0.834 129 V CB 1.362 33.208 31.823 0.039 0.000 1.001 129 V HN 0.617 nan 8.190 nan 0.000 0.428 130 V N 5.071 124.992 119.914 0.012 0.000 2.584 130 V HA 0.338 4.458 4.120 0.000 0.000 0.303 130 V C 1.479 177.581 176.094 0.014 0.000 1.035 130 V CA 1.724 64.023 62.300 -0.001 0.000 1.172 130 V CB 0.174 31.972 31.823 -0.042 0.000 0.896 130 V HN 1.292 nan 8.190 nan 0.000 0.486 131 G N 3.191 112.007 108.800 0.025 0.000 2.176 131 G HA2 -0.185 3.775 3.960 0.000 0.000 0.232 131 G HA3 -0.185 3.775 3.960 0.000 0.000 0.232 131 G C 0.197 175.120 174.900 0.039 0.000 0.986 131 G CA 0.143 45.262 45.100 0.032 0.000 0.643 131 G HN 0.725 nan 8.290 nan 0.000 0.522 132 V N -0.257 119.683 119.914 0.043 0.000 3.415 132 V HA 0.250 4.370 4.120 0.000 0.000 0.204 132 V C 1.314 177.440 176.094 0.054 0.000 1.365 132 V CA 1.615 63.938 62.300 0.039 0.000 1.310 132 V CB 0.454 32.291 31.823 0.023 0.000 1.231 132 V HN 0.687 nan 8.190 nan 0.000 0.538 133 N N 0.133 118.884 118.700 0.085 0.000 2.217 133 N HA 0.010 4.750 4.740 0.000 0.000 0.239 133 N C 1.238 176.903 175.510 0.257 0.000 1.330 133 N CA 0.355 53.480 53.050 0.126 0.000 0.838 133 N CB 0.302 38.832 38.487 0.071 0.000 1.287 133 N HN 0.400 nan 8.380 nan 0.000 0.498 134 E N 1.797 122.113 120.200 0.193 0.000 2.265 134 E HA -0.236 4.114 4.350 0.000 0.000 0.196 134 E C 0.490 177.177 176.600 0.146 0.000 0.996 134 E CA 1.384 57.880 56.400 0.159 0.000 0.832 134 E CB -0.093 29.620 29.700 0.022 0.000 0.756 134 E HN 0.544 nan 8.360 nan 0.000 0.491 135 E N 0.860 121.147 120.200 0.144 0.000 2.338 135 E HA 0.011 4.361 4.350 0.000 0.000 0.197 135 E C 1.889 178.588 176.600 0.166 0.000 1.007 135 E CA 1.041 57.515 56.400 0.124 0.000 0.849 135 E CB -0.434 29.317 29.700 0.086 0.000 0.774 135 E HN 0.467 nan 8.360 nan 0.000 0.506 136 G N 0.002 108.960 108.800 0.263 0.000 2.920 136 G HA2 -0.137 3.823 3.960 0.000 0.000 0.208 136 G HA3 -0.137 3.823 3.960 0.000 0.000 0.208 136 G C -0.219 174.944 174.900 0.438 0.000 1.159 136 G CA -0.435 44.842 45.100 0.295 0.000 0.784 136 G HN 0.213 nan 8.290 nan 0.000 0.535 137 Y N 2.508 122.888 120.300 0.133 0.000 2.511 137 Y HA 0.392 4.942 4.550 0.000 0.000 0.332 137 Y C 0.060 175.938 175.900 -0.037 0.000 1.177 137 Y CA -0.425 57.547 58.100 -0.213 0.000 1.422 137 Y CB 0.691 38.804 38.460 -0.578 0.000 1.271 137 Y HN -0.068 nan 8.280 nan 0.000 0.550 138 T N 6.238 120.368 114.554 -0.707 0.000 2.855 138 T HA 0.101 4.451 4.350 0.000 0.000 0.281 138 T C 0.302 174.433 174.700 -0.950 0.000 1.007 138 T CA -0.432 61.308 62.100 -0.599 0.000 1.009 138 T CB 0.964 69.677 68.868 -0.258 0.000 0.983 138 T HN 0.737 nan 8.240 nan 0.000 0.455 139 H N 2.018 120.721 119.070 -0.613 0.000 2.563 139 H HA 0.285 4.841 4.556 0.000 0.000 0.272 139 H C 1.584 176.775 175.328 -0.228 0.000 1.005 139 H CA 0.810 56.627 56.048 -0.385 0.000 1.171 139 H CB -0.163 29.530 29.762 -0.116 0.000 1.351 139 H HN 0.633 nan 8.280 nan 0.000 0.602 140 A N -0.226 122.280 122.820 -0.524 0.000 2.278 140 A HA 0.091 4.411 4.320 0.000 0.000 0.212 140 A C 0.179 177.606 177.584 -0.262 0.000 1.213 140 A CA -0.122 51.654 52.037 -0.435 0.000 0.840 140 A CB -0.024 18.809 19.000 -0.277 0.000 0.866 140 A HN 0.289 nan 8.150 nan 0.000 0.489 141 D N 0.014 120.285 120.400 -0.214 0.000 2.339 141 D HA 0.161 4.801 4.640 0.000 0.000 0.241 141 D C 0.991 177.305 176.300 0.023 0.000 1.183 141 D CA 0.319 54.306 54.000 -0.022 0.000 0.859 141 D CB 1.502 42.379 40.800 0.129 0.000 1.067 141 D HN 0.123 nan 8.370 nan 0.000 0.484 142 T N 2.285 116.848 114.554 0.014 0.000 2.985 142 T HA 0.094 4.444 4.350 0.000 0.000 0.266 142 T C 0.821 175.564 174.700 0.070 0.000 1.076 142 T CA 0.641 62.759 62.100 0.030 0.000 1.135 142 T CB 0.148 69.024 68.868 0.013 0.000 0.890 142 T HN 0.362 nan 8.240 nan 0.000 0.480 143 I N 1.323 121.948 120.570 0.092 0.000 2.571 143 I HA 0.442 4.612 4.170 0.000 0.000 0.289 143 I C -1.048 175.152 176.117 0.140 0.000 1.115 143 I CA -0.897 60.466 61.300 0.104 0.000 1.045 143 I CB 2.467 40.523 38.000 0.092 0.000 1.238 143 I HN -0.005 nan 8.210 nan 0.000 0.424 144 I N 3.424 124.074 120.570 0.133 0.000 2.910 144 I HA 0.487 4.657 4.170 0.000 0.000 0.310 144 I C -0.124 176.072 176.117 0.131 0.000 1.043 144 I CA -0.683 60.720 61.300 0.171 0.000 1.053 144 I CB 2.292 40.357 38.000 0.108 0.000 1.242 144 I HN 0.475 nan 8.210 nan 0.000 0.452 145 S N 2.035 117.831 115.700 0.159 0.000 2.594 145 S HA 0.323 4.793 4.470 0.000 0.000 0.296 145 S C -0.335 174.345 174.600 0.134 0.000 1.124 145 S CA -0.618 57.657 58.200 0.125 0.000 1.011 145 S CB 1.043 64.304 63.200 0.102 0.000 1.016 145 S HN 0.633 nan 8.310 nan 0.000 0.485 146 N N 3.606 122.379 118.700 0.122 0.000 2.327 146 N HA 0.486 5.226 4.740 0.000 0.000 0.231 146 N C 0.475 176.101 175.510 0.193 0.000 1.130 146 N CA 0.700 53.801 53.050 0.085 0.000 0.845 146 N CB -0.064 38.379 38.487 -0.073 0.000 1.073 146 N HN 1.052 nan 8.380 nan 0.000 0.496 147 A N -0.790 122.140 122.820 0.184 0.000 6.359 147 A HA -0.171 4.149 4.320 0.000 0.000 0.256 147 A C 0.480 178.216 177.584 0.254 0.000 2.122 147 A CA 0.591 52.733 52.037 0.177 0.000 0.707 147 A CB -2.042 17.041 19.000 0.138 0.000 1.048 147 A HN 0.824 nan 8.150 nan 0.000 0.373 148 S N -1.570 114.223 115.700 0.155 0.000 2.738 148 S HA 0.497 4.967 4.470 0.000 0.000 0.284 148 S C 1.502 176.156 174.600 0.089 0.000 1.146 148 S CA 0.191 58.411 58.200 0.034 0.000 0.997 148 S CB 0.795 64.002 63.200 0.011 0.000 1.081 148 S HN 2.289 nan 8.310 nan 0.000 0.553 149 C N -0.482 118.778 119.300 -0.066 0.000 2.466 149 C HA 0.052 4.512 4.460 0.000 0.000 0.278 149 C C 2.598 177.740 174.990 0.254 0.000 1.288 149 C CA 0.898 60.022 59.018 0.177 0.000 1.722 149 C CB -2.236 25.633 27.740 0.214 0.000 2.017 149 C HN 0.900 nan 8.230 nan 0.000 0.488 150 T N 1.429 116.111 114.554 0.214 0.000 2.777 150 T HA -0.118 4.232 4.350 0.000 0.000 0.266 150 T C 1.827 176.465 174.700 -0.104 0.000 1.040 150 T CA 2.240 64.338 62.100 -0.004 0.000 1.141 150 T CB -0.715 68.242 68.868 0.147 0.000 0.868 150 T HN 0.657 nan 8.240 nan 0.000 0.444 151 T N 2.003 116.555 114.554 -0.003 0.000 2.867 151 T HA -0.061 4.289 4.350 0.000 0.000 0.268 151 T C 1.956 176.647 174.700 -0.014 0.000 1.057 151 T CA 1.100 63.191 62.100 -0.015 0.000 1.136 151 T CB -0.387 68.495 68.868 0.022 0.000 0.874 151 T HN 0.376 nan 8.240 nan 0.000 0.466 152 N N -0.034 118.695 118.700 0.048 0.000 2.270 152 N HA -0.042 4.698 4.740 0.000 0.000 0.181 152 N C 2.022 177.525 175.510 -0.012 0.000 1.016 152 N CA 0.789 53.872 53.050 0.055 0.000 0.870 152 N CB -0.244 38.338 38.487 0.160 0.000 0.979 152 N HN 0.421 nan 8.380 nan 0.000 0.431 153 C N -0.459 118.761 119.300 -0.134 0.000 2.475 153 C HA 0.166 4.626 4.460 0.000 0.000 0.279 153 C C 2.364 177.342 174.990 -0.020 0.000 1.322 153 C CA 0.123 59.022 59.018 -0.199 0.000 1.734 153 C CB -1.078 26.187 27.740 -0.792 0.000 2.005 153 C HN 0.424 nan 8.230 nan 0.000 0.495 154 L N 2.240 123.395 121.223 -0.114 0.000 2.023 154 L HA 0.209 4.549 4.340 0.000 0.000 0.205 154 L C 2.756 179.374 176.870 -0.418 0.000 1.073 154 L CA 2.468 57.181 54.840 -0.212 0.000 0.745 154 L CB -1.320 40.615 42.059 -0.207 0.000 0.900 154 L HN 0.372 nan 8.230 nan 0.000 0.435 155 A N 0.297 122.988 122.820 -0.215 0.000 1.870 155 A HA -0.230 4.090 4.320 0.000 0.000 0.219 155 A C 0.195 177.689 177.584 -0.150 0.000 1.224 155 A CA 2.583 54.517 52.037 -0.172 0.000 0.650 155 A CB -2.293 16.661 19.000 -0.077 0.000 0.836 155 A HN 0.428 nan 8.150 nan 0.000 0.454 156 P HA -0.230 nan 4.420 nan 0.000 0.216 156 P C 1.488 178.849 177.300 0.101 0.000 1.167 156 P CA 2.033 65.158 63.100 0.042 0.000 0.914 156 P CB -0.331 31.420 31.700 0.085 0.000 0.793 157 F N -2.281 117.657 119.950 -0.021 0.000 2.558 157 F HA 0.026 4.553 4.527 0.000 0.000 0.298 157 F C 1.707 177.626 175.800 0.198 0.000 1.119 157 F CA 0.450 58.479 58.000 0.049 0.000 1.451 157 F CB -1.695 37.074 39.000 -0.384 0.000 1.091 157 F HN -0.264 nan 8.300 nan 0.000 0.563 158 V N 1.481 121.096 119.914 -0.499 0.000 2.307 158 V HA -0.259 3.861 4.120 0.000 0.000 0.245 158 V C 2.772 178.827 176.094 -0.065 0.000 1.045 158 V CA 2.220 64.312 62.300 -0.347 0.000 1.024 158 V CB -0.654 30.919 31.823 -0.416 0.000 0.651 158 V HN 0.456 nan 8.190 nan 0.000 0.449 159 K N -0.006 120.368 120.400 -0.044 0.000 2.044 159 K HA -0.214 4.106 4.320 0.000 0.000 0.210 159 K C 2.049 178.695 176.600 0.076 0.000 1.049 159 K CA 2.190 58.486 56.287 0.015 0.000 0.927 159 K CB -0.307 32.205 32.500 0.020 0.000 0.713 159 K HN 0.328 nan 8.250 nan 0.000 0.443 160 V N 1.856 121.862 119.914 0.153 0.000 2.295 160 V HA -0.261 3.859 4.120 0.000 0.000 0.246 160 V C 2.462 178.671 176.094 0.192 0.000 1.049 160 V CA 1.674 64.091 62.300 0.194 0.000 1.024 160 V CB -0.373 31.657 31.823 0.345 0.000 0.648 160 V HN 0.349 nan 8.190 nan 0.000 0.447 161 L N -0.024 121.347 121.223 0.248 0.000 2.042 161 L HA -0.245 4.095 4.340 0.000 0.000 0.210 161 L C 2.401 179.398 176.870 0.211 0.000 1.076 161 L CA 2.169 57.150 54.840 0.234 0.000 0.749 161 L CB -0.564 41.610 42.059 0.192 0.000 0.893 161 L HN 0.430 nan 8.230 nan 0.000 0.432 162 D N -0.743 119.725 120.400 0.113 0.000 2.097 162 D HA -0.193 4.447 4.640 0.000 0.000 0.197 162 D C 2.232 178.565 176.300 0.056 0.000 0.984 162 D CA 1.276 55.319 54.000 0.072 0.000 0.826 162 D CB 0.101 40.918 40.800 0.028 0.000 0.973 162 D HN 0.258 nan 8.370 nan 0.000 0.460 163 Q N -0.106 119.718 119.800 0.040 0.000 1.975 163 Q HA -0.167 4.173 4.340 0.000 0.000 0.205 163 Q C 2.219 178.181 176.000 -0.063 0.000 0.990 163 Q CA 1.500 57.300 55.803 -0.004 0.000 0.845 163 Q CB -0.078 28.660 28.738 -0.000 0.000 0.913 163 Q HN 0.244 nan 8.270 nan 0.000 0.420 164 K N -0.852 119.486 120.400 -0.103 0.000 2.288 164 K HA -0.047 4.273 4.320 0.000 0.000 0.201 164 K C 1.080 177.245 176.600 -0.726 0.000 1.048 164 K CA 0.855 56.891 56.287 -0.418 0.000 0.956 164 K CB 0.293 32.463 32.500 -0.549 0.000 0.746 164 K HN 0.147 nan 8.250 nan 0.000 0.461 165 F N -0.886 119.035 119.950 -0.048 0.000 2.834 165 F HA 0.269 4.796 4.527 0.000 0.000 0.332 165 F C 0.525 176.313 175.800 -0.021 0.000 1.056 165 F CA -0.171 57.807 58.000 -0.037 0.000 1.178 165 F CB 1.108 40.079 39.000 -0.048 0.000 1.037 165 F HN -0.057 nan 8.300 nan 0.000 0.580 166 G N 2.690 111.571 108.800 0.135 0.000 2.905 166 G HA2 -0.241 3.719 3.960 0.000 0.000 0.245 166 G HA3 -0.241 3.719 3.960 0.000 0.000 0.245 166 G C -0.382 174.565 174.900 0.079 0.000 1.004 166 G CA -0.691 44.456 45.100 0.077 0.000 1.089 166 G HN 0.249 nan 8.290 nan 0.000 0.456 167 I N 2.517 123.123 120.570 0.061 0.000 2.505 167 I HA 0.116 4.286 4.170 0.000 0.000 0.287 167 I C 1.889 178.019 176.117 0.023 0.000 1.104 167 I CA -0.334 60.989 61.300 0.039 0.000 1.387 167 I CB 0.580 38.592 38.000 0.019 0.000 1.404 167 I HN 0.452 nan 8.210 nan 0.000 0.528 168 I N 6.093 126.676 120.570 0.022 0.000 2.339 168 I HA -0.077 4.093 4.170 0.000 0.000 0.245 168 I C 0.199 176.319 176.117 0.006 0.000 1.096 168 I CA 0.884 62.193 61.300 0.014 0.000 1.408 168 I CB -0.055 37.955 38.000 0.016 0.000 1.092 168 I HN 0.621 nan 8.210 nan 0.000 0.423 169 K N -0.304 120.098 120.400 0.004 0.000 2.774 169 K HA 0.650 4.970 4.320 0.000 0.000 0.283 169 K C -0.814 175.784 176.600 -0.003 0.000 1.050 169 K CA -0.677 55.608 56.287 -0.002 0.000 0.872 169 K CB 0.539 33.037 32.500 -0.002 0.000 1.434 169 K HN 0.062 nan 8.250 nan 0.000 0.372 170 G N 0.039 108.834 108.800 -0.008 0.000 2.559 170 G HA2 0.671 4.631 3.960 0.000 0.000 0.291 170 G HA3 0.671 4.631 3.960 0.000 0.000 0.291 170 G C -1.600 173.294 174.900 -0.009 0.000 1.424 170 G CA -0.403 44.694 45.100 -0.006 0.000 0.786 170 G HN 1.083 nan 8.290 nan 0.000 0.485 171 T N -1.691 112.859 114.554 -0.005 0.000 2.861 171 T HA 0.640 4.990 4.350 0.000 0.000 0.287 171 T C -0.232 174.467 174.700 -0.001 0.000 1.003 171 T CA -0.746 61.350 62.100 -0.006 0.000 0.977 171 T CB 1.711 70.576 68.868 -0.004 0.000 0.996 171 T HN 1.193 nan 8.240 nan 0.000 0.448 172 M N 0.349 119.947 119.600 -0.002 0.000 2.598 172 M HA 0.841 5.321 4.480 0.000 0.000 0.317 172 M C -0.880 175.425 176.300 0.009 0.000 1.179 172 M CA -0.530 54.774 55.300 0.007 0.000 0.936 172 M CB 1.696 34.298 32.600 0.004 0.000 1.713 172 M HN 0.442 nan 8.290 nan 0.000 0.460 173 T N 1.012 115.574 114.554 0.013 0.000 2.879 173 T HA 0.582 4.932 4.350 0.000 0.000 0.290 173 T C -1.077 173.641 174.700 0.030 0.000 0.993 173 T CA -0.592 61.517 62.100 0.015 0.000 0.975 173 T CB 1.525 70.395 68.868 0.004 0.000 0.981 173 T HN 0.842 nan 8.240 nan 0.000 0.439 174 T N 2.337 116.927 114.554 0.060 0.000 2.770 174 T HA 0.417 4.767 4.350 0.000 0.000 0.283 174 T C -0.203 174.562 174.700 0.108 0.000 0.988 174 T CA -0.356 61.813 62.100 0.115 0.000 0.957 174 T CB 0.464 69.457 68.868 0.210 0.000 0.930 174 T HN 0.471 nan 8.240 nan 0.000 0.443 175 T N 6.223 120.818 114.554 0.069 0.000 2.875 175 T HA 0.225 4.575 4.350 0.000 0.000 0.307 175 T C -0.507 174.232 174.700 0.065 0.000 1.013 175 T CA -0.326 61.804 62.100 0.050 0.000 0.970 175 T CB -0.426 68.441 68.868 -0.002 0.000 0.986 175 T HN 0.548 nan 8.240 nan 0.000 0.536 176 H N 2.106 121.168 119.070 -0.014 0.000 2.472 176 H HA 0.436 4.992 4.556 0.000 0.000 0.338 176 H C 0.121 175.406 175.328 -0.070 0.000 1.133 176 H CA -0.512 55.501 56.048 -0.058 0.000 1.216 176 H CB 1.381 31.137 29.762 -0.010 0.000 1.497 176 H HN 0.438 nan 8.280 nan 0.000 0.500 177 S N 3.240 118.885 115.700 -0.092 0.000 2.572 177 S HA 0.007 4.477 4.470 0.000 0.000 0.267 177 S C -0.307 174.355 174.600 0.103 0.000 1.361 177 S CA -0.257 57.868 58.200 -0.126 0.000 1.009 177 S CB -0.015 62.987 63.200 -0.329 0.000 0.888 177 S HN 0.505 nan 8.310 nan 0.000 0.553 178 Y N -0.129 120.235 120.300 0.107 0.000 2.299 178 Y HA 0.615 5.165 4.550 0.000 0.000 0.335 178 Y C 0.683 176.637 175.900 0.090 0.000 1.287 178 Y CA -0.857 57.295 58.100 0.086 0.000 1.424 178 Y CB -0.251 38.237 38.460 0.047 0.000 1.326 178 Y HN 0.657 nan 8.280 nan 0.000 0.567 179 T N -3.177 111.563 114.554 0.309 0.000 2.816 179 T HA 0.466 4.816 4.350 0.000 0.000 0.299 179 T C 0.967 175.765 174.700 0.164 0.000 1.230 179 T CA -0.546 61.677 62.100 0.205 0.000 1.007 179 T CB 1.176 70.116 68.868 0.120 0.000 1.289 179 T HN 0.986 nan 8.240 nan 0.000 0.508 180 G N 0.311 109.183 108.800 0.120 0.000 2.562 180 G HA2 -0.286 3.674 3.960 0.000 0.000 0.223 180 G HA3 -0.286 3.674 3.960 0.000 0.000 0.223 180 G C 1.001 175.943 174.900 0.071 0.000 1.102 180 G CA 1.469 46.619 45.100 0.084 0.000 0.742 180 G HN 0.915 nan 8.290 nan 0.000 0.587 181 D N -0.324 120.124 120.400 0.080 0.000 2.264 181 D HA -0.004 4.636 4.640 0.000 0.000 0.208 181 D C 1.648 178.061 176.300 0.188 0.000 0.966 181 D CA 0.445 54.507 54.000 0.104 0.000 0.864 181 D CB 0.049 40.916 40.800 0.112 0.000 0.933 181 D HN 0.430 nan 8.370 nan 0.000 0.499 182 Q N -0.138 119.746 119.800 0.140 0.000 2.249 182 Q HA 0.329 4.669 4.340 0.000 0.000 0.226 182 Q C -0.123 175.927 176.000 0.084 0.000 0.983 182 Q CA -0.651 55.224 55.803 0.121 0.000 0.930 182 Q CB 1.053 29.830 28.738 0.066 0.000 1.193 182 Q HN -0.002 nan 8.270 nan 0.000 0.508 183 R N 1.201 121.738 120.500 0.062 0.000 2.404 183 R HA 0.116 4.456 4.340 0.000 0.000 0.291 183 R C 0.714 176.988 176.300 -0.043 0.000 1.025 183 R CA -0.290 55.824 56.100 0.023 0.000 0.991 183 R CB 0.867 31.191 30.300 0.040 0.000 1.053 183 R HN 0.566 nan 8.270 nan 0.000 0.479 184 L N 2.530 123.720 121.223 -0.054 0.000 2.072 184 L HA 0.097 4.437 4.340 0.000 0.000 0.205 184 L C 0.231 177.057 176.870 -0.073 0.000 1.079 184 L CA 1.880 56.664 54.840 -0.094 0.000 0.752 184 L CB 0.096 42.113 42.059 -0.069 0.000 0.906 184 L HN 0.440 nan 8.230 nan 0.000 0.436 185 L N -0.612 120.586 121.223 -0.040 0.000 2.393 185 L HA 0.326 4.666 4.340 0.000 0.000 0.260 185 L C -0.851 176.010 176.870 -0.014 0.000 1.002 185 L CA -1.191 53.632 54.840 -0.029 0.000 0.818 185 L CB 1.648 43.693 42.059 -0.023 0.000 1.369 185 L HN -0.197 nan 8.230 nan 0.000 0.412 186 D N 2.649 123.042 120.400 -0.012 0.000 2.854 186 D HA 0.238 4.878 4.640 0.000 0.000 0.243 186 D C -0.041 176.262 176.300 0.005 0.000 1.243 186 D CA 0.786 54.785 54.000 -0.003 0.000 0.883 186 D CB 0.393 41.191 40.800 -0.004 0.000 1.145 186 D HN 0.624 nan 8.370 nan 0.000 0.555 187 A N 1.905 124.735 122.820 0.017 0.000 2.525 187 A HA 0.758 5.078 4.320 0.000 0.000 0.291 187 A C 0.053 177.662 177.584 0.041 0.000 1.268 187 A CA -0.629 51.421 52.037 0.022 0.000 0.712 187 A CB 0.724 19.735 19.000 0.018 0.000 1.320 187 A HN 0.377 nan 8.150 nan 0.000 0.456 191 R N 0.527 121.198 120.500 0.286 0.000 2.081 191 R HA -0.063 4.277 4.340 0.000 0.000 0.235 191 R C 0.364 176.795 176.300 0.219 0.000 1.131 191 R CA 1.392 57.609 56.100 0.195 0.000 0.960 191 R CB -0.022 30.348 30.300 0.116 0.000 0.856 191 R HN 0.382 nan 8.270 nan 0.000 0.436 192 D N 0.504 121.111 120.400 0.344 0.000 2.352 192 D HA 0.005 4.645 4.640 0.000 0.000 0.245 192 D C 0.847 177.071 176.300 -0.126 0.000 1.224 192 D CA 0.026 53.996 54.000 -0.051 0.000 0.879 192 D CB 0.716 41.338 40.800 -0.297 0.000 1.057 192 D HN 0.075 nan 8.370 nan 0.000 0.491 193 L N 3.621 124.817 121.223 -0.045 0.000 2.353 193 L HA -0.126 4.214 4.340 0.000 0.000 0.220 193 L C 2.424 179.252 176.870 -0.070 0.000 1.133 193 L CA 0.699 55.517 54.840 -0.036 0.000 0.798 193 L CB -0.054 41.996 42.059 -0.014 0.000 0.922 193 L HN 0.301 nan 8.230 nan 0.000 0.445 194 R N -0.233 120.202 120.500 -0.107 0.000 2.090 194 R HA -0.002 4.338 4.340 0.000 0.000 0.219 194 R C 2.253 178.465 176.300 -0.145 0.000 1.100 194 R CA 0.545 56.586 56.100 -0.099 0.000 0.991 194 R CB -0.137 30.113 30.300 -0.082 0.000 0.893 194 R HN 0.306 nan 8.270 nan 0.000 0.443 195 R N 0.702 121.031 120.500 -0.286 0.000 2.189 195 R HA 0.022 4.362 4.340 0.000 0.000 0.223 195 R C 2.075 178.225 176.300 -0.250 0.000 1.092 195 R CA 0.938 56.811 56.100 -0.378 0.000 0.989 195 R CB -0.167 29.619 30.300 -0.857 0.000 0.876 195 R HN 0.159 nan 8.270 nan 0.000 0.457 196 A N 1.228 123.940 122.820 -0.180 0.000 2.125 196 A HA -0.072 4.248 4.320 0.000 0.000 0.219 196 A C 0.612 178.194 177.584 -0.005 0.000 1.156 196 A CA 0.795 52.836 52.037 0.006 0.000 0.671 196 A CB -0.069 18.952 19.000 0.034 0.000 0.794 196 A HN 0.026 nan 8.150 nan 0.000 0.459 197 R N -0.220 120.258 120.500 -0.036 0.000 2.490 197 R HA 0.487 4.827 4.340 0.000 0.000 0.278 197 R C 0.304 176.586 176.300 -0.030 0.000 1.069 197 R CA 0.095 56.179 56.100 -0.027 0.000 1.080 197 R CB -0.150 30.132 30.300 -0.029 0.000 1.030 197 R HN 0.218 nan 8.270 nan 0.000 0.491 198 A N 1.902 124.703 122.820 -0.031 0.000 2.572 198 A HA 0.115 4.435 4.320 0.000 0.000 0.256 198 A C 1.445 178.990 177.584 -0.065 0.000 1.041 198 A CA 0.812 52.819 52.037 -0.050 0.000 0.790 198 A CB -0.183 18.792 19.000 -0.042 0.000 0.947 198 A HN 0.863 nan 8.150 nan 0.000 0.518 199 A N 2.475 125.226 122.820 -0.115 0.000 1.877 199 A HA -0.142 4.178 4.320 0.000 0.000 0.216 199 A C 2.034 179.537 177.584 -0.134 0.000 1.186 199 A CA 1.963 53.914 52.037 -0.143 0.000 0.620 199 A CB -0.945 17.876 19.000 -0.298 0.000 0.822 199 A HN 1.008 nan 8.150 nan 0.000 0.443 200 C N -0.396 118.772 119.300 -0.220 0.000 2.491 200 C HA 0.210 4.670 4.460 0.000 0.000 0.277 200 C C 2.206 177.194 174.990 -0.004 0.000 1.455 200 C CA 0.380 59.348 59.018 -0.083 0.000 1.758 200 C CB -1.557 26.119 27.740 -0.108 0.000 1.745 200 C HN 0.562 nan 8.230 nan 0.000 0.558 201 L N 0.101 121.313 121.223 -0.019 0.000 2.408 201 L HA 0.174 4.515 4.340 0.000 0.000 0.215 201 L C 0.203 177.080 176.870 0.011 0.000 1.081 201 L CA 0.712 55.552 54.840 -0.001 0.000 0.840 201 L CB -0.344 41.708 42.059 -0.012 0.000 1.002 201 L HN 0.359 nan 8.230 nan 0.000 0.468 202 N N -0.535 118.173 118.700 0.013 0.000 2.545 202 N HA 0.511 5.251 4.740 0.000 0.000 0.289 202 N C -0.909 174.622 175.510 0.035 0.000 1.279 202 N CA -0.636 52.425 53.050 0.018 0.000 0.824 202 N CB 1.940 40.429 38.487 0.004 0.000 1.395 202 N HN -0.100 nan 8.380 nan 0.000 0.526 203 I N 1.207 121.794 120.570 0.028 0.000 2.307 203 I HA 0.262 4.432 4.170 0.000 0.000 0.289 203 I C -0.826 175.303 176.117 0.020 0.000 1.021 203 I CA -0.748 60.572 61.300 0.033 0.000 1.224 203 I CB 0.925 38.941 38.000 0.027 0.000 1.376 203 I HN 0.119 nan 8.210 nan 0.000 0.470 204 V N 9.132 129.059 119.914 0.023 0.000 2.304 204 V HA 0.263 4.383 4.120 0.000 0.000 0.269 204 V C -2.073 174.017 176.094 -0.007 0.000 1.036 204 V CA -1.770 60.530 62.300 0.000 0.000 0.840 204 V CB 0.805 32.623 31.823 -0.009 0.000 1.036 204 V HN 0.514 nan 8.190 nan 0.000 0.466 205 P HA 0.232 nan 4.420 nan 0.000 0.268 205 P C -0.015 177.268 177.300 -0.029 0.000 1.208 205 P CA 0.603 63.695 63.100 -0.014 0.000 0.777 205 P CB 0.607 32.299 31.700 -0.013 0.000 0.875 206 T N -0.144 114.393 114.554 -0.028 0.000 2.907 206 T HA 0.352 4.702 4.350 0.000 0.000 0.344 206 T C -0.993 173.688 174.700 -0.031 0.000 1.675 206 T CA -0.584 61.491 62.100 -0.042 0.000 1.076 206 T CB 0.317 69.148 68.868 -0.061 0.000 1.483 206 T HN 0.345 nan 8.240 nan 0.000 0.487 207 S N 1.707 117.389 115.700 -0.030 0.000 2.564 207 S HA 0.564 5.034 4.470 0.000 0.000 0.278 207 S C 0.154 174.740 174.600 -0.023 0.000 1.333 207 S CA -0.215 57.973 58.200 -0.021 0.000 1.048 207 S CB 1.177 64.368 63.200 -0.015 0.000 0.900 207 S HN 0.844 nan 8.310 nan 0.000 0.505 208 T N 1.256 115.801 114.554 -0.016 0.000 2.841 208 T HA 0.622 4.972 4.350 0.000 0.000 0.283 208 T C 1.047 175.741 174.700 -0.011 0.000 1.000 208 T CA -0.164 61.928 62.100 -0.014 0.000 0.977 208 T CB 1.054 69.921 68.868 -0.002 0.000 0.979 208 T HN 0.805 nan 8.240 nan 0.000 0.446 209 G N 1.961 110.754 108.800 -0.011 0.000 2.656 209 G HA2 0.280 4.240 3.960 0.000 0.000 0.211 209 G HA3 0.280 4.240 3.960 0.000 0.000 0.211 209 G C 1.781 176.674 174.900 -0.011 0.000 1.137 209 G CA 0.709 45.803 45.100 -0.010 0.000 0.802 209 G HN 1.019 nan 8.290 nan 0.000 0.527 210 A N 1.536 124.351 122.820 -0.008 0.000 2.001 210 A HA -0.114 4.206 4.320 0.000 0.000 0.224 210 A C 2.737 180.303 177.584 -0.030 0.000 1.203 210 A CA 2.842 54.870 52.037 -0.014 0.000 0.667 210 A CB -0.910 18.086 19.000 -0.008 0.000 0.823 210 A HN 0.934 nan 8.150 nan 0.000 0.473 211 A N -0.620 122.184 122.820 -0.027 0.000 1.845 211 A HA -0.184 4.136 4.320 0.000 0.000 0.215 211 A C 2.110 179.673 177.584 -0.035 0.000 1.195 211 A CA 1.870 53.887 52.037 -0.035 0.000 0.616 211 A CB -0.473 18.512 19.000 -0.025 0.000 0.832 211 A HN 0.591 nan 8.150 nan 0.000 0.443 212 K N -0.306 120.078 120.400 -0.026 0.000 2.217 212 K HA 0.091 4.411 4.320 0.000 0.000 0.202 212 K C 2.147 178.731 176.600 -0.028 0.000 1.051 212 K CA 0.800 57.072 56.287 -0.025 0.000 0.952 212 K CB -0.238 32.251 32.500 -0.018 0.000 0.736 212 K HN 0.437 nan 8.250 nan 0.000 0.453 213 A N 1.248 124.053 122.820 -0.026 0.000 1.969 213 A HA -0.094 4.226 4.320 0.000 0.000 0.218 213 A C 2.323 179.886 177.584 -0.035 0.000 1.169 213 A CA 1.076 53.098 52.037 -0.025 0.000 0.635 213 A CB -0.549 18.443 19.000 -0.013 0.000 0.810 213 A HN 0.051 nan 8.150 nan 0.000 0.445 214 V N 0.043 119.929 119.914 -0.047 0.000 2.392 214 V HA -0.305 3.815 4.120 0.000 0.000 0.249 214 V C 3.007 179.069 176.094 -0.053 0.000 1.059 214 V CA 1.881 64.144 62.300 -0.062 0.000 1.051 214 V CB -1.311 30.459 31.823 -0.088 0.000 0.658 214 V HN 0.612 nan 8.190 nan 0.000 0.455 215 A N -0.273 122.520 122.820 -0.046 0.000 1.978 215 A HA -0.168 4.152 4.320 0.000 0.000 0.220 215 A C 2.222 179.780 177.584 -0.044 0.000 1.170 215 A CA 1.765 53.777 52.037 -0.041 0.000 0.636 215 A CB -0.474 18.506 19.000 -0.034 0.000 0.810 215 A HN 0.529 nan 8.150 nan 0.000 0.448 216 L N -0.238 120.957 121.223 -0.048 0.000 1.994 216 L HA -0.167 4.173 4.340 0.000 0.000 0.208 216 L C 2.619 179.445 176.870 -0.074 0.000 1.071 216 L CA 1.785 56.588 54.840 -0.063 0.000 0.745 216 L CB -0.688 41.330 42.059 -0.067 0.000 0.892 216 L HN 0.449 nan 8.230 nan 0.000 0.431 217 V N -3.105 116.771 119.914 -0.063 0.000 3.041 217 V HA 0.011 4.131 4.120 0.000 0.000 0.260 217 V C 1.018 177.090 176.094 -0.036 0.000 1.105 217 V CA 0.677 62.945 62.300 -0.053 0.000 1.125 217 V CB -0.313 31.491 31.823 -0.032 0.000 0.730 217 V HN 0.283 nan 8.190 nan 0.000 0.479 218 L N 0.453 121.653 121.223 -0.039 0.000 2.470 218 L HA 0.393 4.733 4.340 0.000 0.000 0.256 218 L C -1.940 174.911 176.870 -0.031 0.000 1.357 218 L CA -1.358 53.463 54.840 -0.031 0.000 0.902 218 L CB 1.808 43.845 42.059 -0.037 0.000 1.121 218 L HN 0.027 nan 8.230 nan 0.000 0.507 219 P HA -0.249 nan 4.420 nan 0.000 0.218 219 P C 1.441 178.728 177.300 -0.021 0.000 1.150 219 P CA 1.128 64.213 63.100 -0.026 0.000 0.841 219 P CB 0.257 31.943 31.700 -0.023 0.000 0.784 220 Q N -0.871 118.919 119.800 -0.017 0.000 2.364 220 Q HA -0.076 4.264 4.340 0.000 0.000 0.209 220 Q C 1.442 177.433 176.000 -0.016 0.000 0.977 220 Q CA 1.053 56.848 55.803 -0.014 0.000 0.885 220 Q CB -0.409 28.323 28.738 -0.009 0.000 0.941 220 Q HN 0.355 nan 8.270 nan 0.000 0.464 221 L N 0.402 121.611 121.223 -0.023 0.000 2.653 221 L HA 0.155 4.495 4.340 0.000 0.000 0.231 221 L C 0.879 177.733 176.870 -0.026 0.000 1.153 221 L CA -0.223 54.601 54.840 -0.026 0.000 0.933 221 L CB 0.053 42.089 42.059 -0.039 0.000 1.175 221 L HN -0.173 nan 8.230 nan 0.000 0.473 222 K N 1.848 122.234 120.400 -0.023 0.000 2.491 222 K HA -0.005 4.315 4.320 0.000 0.000 0.279 222 K C 1.135 177.724 176.600 -0.018 0.000 1.026 222 K CA 1.090 57.364 56.287 -0.021 0.000 1.070 222 K CB 0.423 32.912 32.500 -0.019 0.000 0.887 222 K HN 0.339 nan 8.250 nan 0.000 0.481 223 G N 4.163 112.952 108.800 -0.018 0.000 2.166 223 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 223 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 223 G C 0.652 175.544 174.900 -0.014 0.000 0.986 223 G CA 0.947 46.038 45.100 -0.015 0.000 0.683 223 G HN 0.761 nan 8.290 nan 0.000 0.527 224 K N -1.034 119.356 120.400 -0.017 0.000 2.354 224 K HA 0.429 4.749 4.320 0.000 0.000 0.194 224 K C 0.967 177.556 176.600 -0.018 0.000 1.038 224 K CA 0.271 56.549 56.287 -0.015 0.000 1.052 224 K CB 0.496 32.987 32.500 -0.015 0.000 0.861 224 K HN 0.417 nan 8.250 nan 0.000 0.535 225 L N 0.099 121.308 121.223 -0.023 0.000 2.283 225 L HA 0.475 4.815 4.340 0.000 0.000 0.259 225 L C -0.540 176.317 176.870 -0.022 0.000 1.027 225 L CA -1.144 53.680 54.840 -0.026 0.000 0.828 225 L CB 1.775 43.810 42.059 -0.040 0.000 1.380 225 L HN -0.023 nan 8.230 nan 0.000 0.425 226 N N -0.764 117.924 118.700 -0.020 0.000 3.452 226 N HA 0.554 5.294 4.740 0.000 0.000 0.231 226 N C -1.551 173.952 175.510 -0.012 0.000 1.264 226 N CA 0.082 53.123 53.050 -0.015 0.000 0.928 226 N CB 2.593 41.073 38.487 -0.012 0.000 1.547 226 N HN 0.845 nan 8.380 nan 0.000 0.509 227 G N 0.250 109.045 108.800 -0.009 0.000 2.548 227 G HA2 0.581 4.541 3.960 0.000 0.000 0.301 227 G HA3 0.581 4.541 3.960 0.000 0.000 0.301 227 G C -1.383 173.515 174.900 -0.002 0.000 1.349 227 G CA -0.485 44.612 45.100 -0.004 0.000 0.792 227 G HN 0.537 nan 8.290 nan 0.000 0.481 228 I N -2.479 118.092 120.570 0.003 0.000 3.239 228 I HA 0.951 5.121 4.170 0.000 0.000 0.314 228 I C -0.253 175.872 176.117 0.013 0.000 1.126 228 I CA -1.776 59.526 61.300 0.002 0.000 0.973 228 I CB 1.261 39.261 38.000 -0.000 0.000 1.252 228 I HN 1.157 nan 8.210 nan 0.000 0.463 229 A N 3.005 125.830 122.820 0.009 0.000 2.355 229 A HA 0.850 5.170 4.320 0.000 0.000 0.324 229 A C -1.085 176.511 177.584 0.020 0.000 1.117 229 A CA -0.648 51.403 52.037 0.022 0.000 0.785 229 A CB 1.492 20.491 19.000 -0.002 0.000 1.254 229 A HN 0.724 nan 8.150 nan 0.000 0.453 230 L N 3.148 124.396 121.223 0.041 0.000 2.442 230 L HA 0.361 4.701 4.340 0.000 0.000 0.261 230 L C -0.334 176.573 176.870 0.061 0.000 1.000 230 L CA -0.796 54.066 54.840 0.037 0.000 0.882 230 L CB 1.205 43.282 42.059 0.031 0.000 1.207 230 L HN 0.655 nan 8.230 nan 0.000 0.443 231 R N 2.613 123.147 120.500 0.057 0.000 2.401 231 R HA 0.410 4.750 4.340 0.000 0.000 0.299 231 R C -0.289 176.072 176.300 0.103 0.000 1.064 231 R CA -0.179 55.978 56.100 0.094 0.000 1.000 231 R CB 1.241 31.590 30.300 0.083 0.000 0.973 231 R HN 0.424 nan 8.270 nan 0.000 0.438 232 V N 0.557 120.540 119.914 0.116 0.000 3.001 232 V HA 0.497 4.617 4.120 0.000 0.000 0.314 232 V C -2.338 173.858 176.094 0.171 0.000 1.099 232 V CA -2.848 59.520 62.300 0.113 0.000 0.989 232 V CB 2.256 34.120 31.823 0.069 0.000 1.040 232 V HN 0.426 nan 8.190 nan 0.000 0.434 233 P HA 0.086 nan 4.420 nan 0.000 0.234 233 P C -0.122 177.285 177.300 0.178 0.000 1.457 233 P CA 1.062 64.344 63.100 0.304 0.000 0.891 233 P CB -0.966 30.843 31.700 0.180 0.000 1.734 234 T N -4.574 109.901 114.554 -0.131 0.000 2.952 234 T HA 0.416 4.766 4.350 0.000 0.000 0.305 234 T C -2.650 171.547 174.700 -0.839 0.000 1.064 234 T CA -2.479 59.438 62.100 -0.305 0.000 1.008 234 T CB 2.411 71.186 68.868 -0.155 0.000 1.078 234 T HN -0.310 nan 8.240 nan 0.000 0.459 235 P HA 0.046 nan 4.420 nan 0.000 0.215 235 P C 0.217 177.309 177.300 -0.347 0.000 1.157 235 P CA 1.072 63.850 63.100 -0.536 0.000 0.863 235 P CB 0.175 31.775 31.700 -0.166 0.000 0.787 236 N N -3.253 115.296 118.700 -0.251 0.000 2.972 236 N HA 0.395 5.135 4.740 0.000 0.000 0.262 236 N C -1.772 173.616 175.510 -0.203 0.000 1.478 236 N CA -0.741 52.192 53.050 -0.195 0.000 0.841 236 N CB 1.192 39.616 38.487 -0.106 0.000 1.512 236 N HN -0.323 nan 8.380 nan 0.000 0.548 237 V N 0.254 120.041 119.914 -0.213 0.000 3.480 237 V HA -0.160 3.960 4.120 0.000 0.000 0.494 237 V C -0.610 175.304 176.094 -0.300 0.000 0.682 237 V CA 0.640 62.826 62.300 -0.190 0.000 2.039 237 V CB -1.537 30.260 31.823 -0.044 0.000 2.474 237 V HN 0.723 nan 8.190 nan 0.000 0.505 238 S N 2.795 118.147 115.700 -0.580 0.000 2.806 238 S HA 0.923 5.393 4.470 0.000 0.000 0.315 238 S C -0.413 174.016 174.600 -0.284 0.000 1.127 238 S CA -0.252 57.567 58.200 -0.635 0.000 0.918 238 S CB 2.545 64.980 63.200 -1.274 0.000 1.240 238 S HN 1.402 nan 8.310 nan 0.000 0.552 239 V N 1.084 120.942 119.914 -0.093 0.000 2.851 239 V HA 0.655 4.775 4.120 0.000 0.000 0.307 239 V C -1.241 174.884 176.094 0.053 0.000 1.129 239 V CA -0.550 61.691 62.300 -0.099 0.000 0.932 239 V CB 1.898 33.354 31.823 -0.612 0.000 1.024 239 V HN 0.651 nan 8.190 nan 0.000 0.426 240 V N 5.220 125.141 119.914 0.011 0.000 2.427 240 V HA 0.647 4.767 4.120 0.000 0.000 0.286 240 V C -0.773 175.267 176.094 -0.090 0.000 1.034 240 V CA -0.149 62.155 62.300 0.007 0.000 0.893 240 V CB 1.908 33.742 31.823 0.019 0.000 0.982 240 V HN 1.029 nan 8.190 nan 0.000 0.452 241 D N 5.567 125.940 120.400 -0.044 0.000 2.472 241 D HA 0.332 4.972 4.640 0.000 0.000 0.234 241 D C -0.960 175.344 176.300 0.007 0.000 1.088 241 D CA -0.321 53.644 54.000 -0.058 0.000 0.882 241 D CB 1.273 42.033 40.800 -0.066 0.000 1.037 241 D HN 0.458 nan 8.370 nan 0.000 0.520 242 L N 4.640 125.896 121.223 0.056 0.000 2.272 242 L HA 0.576 4.916 4.340 0.000 0.000 0.289 242 L C -1.475 175.434 176.870 0.065 0.000 1.032 242 L CA -0.615 54.282 54.840 0.095 0.000 0.810 242 L CB 1.594 43.788 42.059 0.226 0.000 1.205 242 L HN 0.170 nan 8.230 nan 0.000 0.422 243 V N 6.324 126.258 119.914 0.033 0.000 2.378 243 V HA 0.589 4.709 4.120 0.000 0.000 0.288 243 V C -0.643 175.460 176.094 0.015 0.000 1.016 243 V CA -0.503 61.809 62.300 0.020 0.000 0.840 243 V CB 1.748 33.575 31.823 0.007 0.000 0.994 243 V HN 0.635 nan 8.190 nan 0.000 0.431 244 V N 5.919 125.842 119.914 0.015 0.000 2.709 244 V HA 0.555 4.675 4.120 0.000 0.000 0.308 244 V C -0.483 175.612 176.094 0.001 0.000 1.062 244 V CA -0.428 61.876 62.300 0.007 0.000 0.901 244 V CB 2.036 33.865 31.823 0.011 0.000 1.003 244 V HN 0.966 nan 8.190 nan 0.000 0.425 245 Q N 4.649 124.451 119.800 0.004 0.000 2.322 245 Q HA 0.614 4.954 4.340 0.000 0.000 0.256 245 Q C -0.576 175.435 176.000 0.017 0.000 0.960 245 Q CA -0.507 55.300 55.803 0.007 0.000 0.934 245 Q CB 1.717 30.461 28.738 0.009 0.000 1.200 245 Q HN 0.928 nan 8.270 nan 0.000 0.435 246 V N 0.801 120.730 119.914 0.024 0.000 3.336 246 V HA 0.455 4.575 4.120 0.000 0.000 0.314 246 V C 0.695 176.831 176.094 0.069 0.000 1.088 246 V CA -0.105 62.229 62.300 0.057 0.000 1.033 246 V CB 1.253 33.126 31.823 0.084 0.000 1.181 246 V HN 0.849 nan 8.190 nan 0.000 0.449 247 S N -0.391 115.363 115.700 0.091 0.000 2.356 247 S HA 0.173 4.643 4.470 0.000 0.000 0.219 247 S C 0.969 175.621 174.600 0.087 0.000 1.036 247 S CA 0.530 58.773 58.200 0.072 0.000 0.965 247 S CB -0.305 62.929 63.200 0.055 0.000 0.864 247 S HN 0.764 nan 8.310 nan 0.000 0.471 248 K N 2.320 122.799 120.400 0.133 0.000 2.227 248 K HA 0.263 4.583 4.320 0.000 0.000 0.280 248 K C -0.526 176.192 176.600 0.196 0.000 1.041 248 K CA -0.294 56.078 56.287 0.141 0.000 0.905 248 K CB 1.174 33.742 32.500 0.112 0.000 1.068 248 K HN 0.176 nan 8.250 nan 0.000 0.470 249 K N 1.388 121.874 120.400 0.143 0.000 2.527 249 K HA 0.002 4.322 4.320 0.000 0.000 0.278 249 K C 0.274 177.009 176.600 0.226 0.000 0.981 249 K CA 0.676 57.049 56.287 0.143 0.000 1.009 249 K CB 0.612 33.175 32.500 0.105 0.000 0.895 249 K HN 0.491 nan 8.250 nan 0.000 0.493 250 T N 1.182 115.863 114.554 0.211 0.000 2.731 250 T HA 0.657 5.007 4.350 0.000 0.000 0.300 250 T C -1.921 172.990 174.700 0.350 0.000 1.283 250 T CA -0.808 61.466 62.100 0.291 0.000 1.005 250 T CB 0.543 69.447 68.868 0.061 0.000 1.420 250 T HN 0.414 nan 8.240 nan 0.000 0.503 251 F N -0.445 119.501 119.950 -0.006 0.000 2.588 251 F HA 0.853 5.380 4.527 0.000 0.000 0.310 251 F C 0.923 176.700 175.800 -0.039 0.000 1.082 251 F CA -0.989 57.000 58.000 -0.018 0.000 0.929 251 F CB 0.311 39.316 39.000 0.007 0.000 1.254 251 F HN 0.630 nan 8.300 nan 0.000 0.455 252 A N 1.089 123.919 122.820 0.017 0.000 1.896 252 A HA -0.274 4.046 4.320 0.000 0.000 0.220 252 A C 1.830 179.332 177.584 -0.137 0.000 1.206 252 A CA 2.627 54.626 52.037 -0.063 0.000 0.647 252 A CB -1.108 17.902 19.000 0.017 0.000 0.828 252 A HN 0.918 nan 8.150 nan 0.000 0.455 253 E N -0.578 119.572 120.200 -0.083 0.000 2.130 253 E HA -0.211 4.139 4.350 0.000 0.000 0.196 253 E C 1.943 178.361 176.600 -0.303 0.000 0.998 253 E CA 1.532 57.877 56.400 -0.093 0.000 0.806 253 E CB -0.239 29.519 29.700 0.095 0.000 0.738 253 E HN 0.869 nan 8.360 nan 0.000 0.459 254 E N 0.308 120.034 120.200 -0.791 0.000 2.072 254 E HA -0.141 4.209 4.350 0.000 0.000 0.190 254 E C 1.929 178.323 176.600 -0.344 0.000 0.982 254 E CA 1.090 57.038 56.400 -0.753 0.000 0.803 254 E CB 0.156 29.033 29.700 -1.373 0.000 0.755 254 E HN 0.107 nan 8.360 nan 0.000 0.453 255 V N 1.682 121.354 119.914 -0.404 0.000 2.287 255 V HA -0.312 3.808 4.120 0.000 0.000 0.248 255 V C 1.973 177.832 176.094 -0.392 0.000 1.053 255 V CA 2.280 64.293 62.300 -0.477 0.000 1.027 255 V CB -0.886 30.638 31.823 -0.499 0.000 0.646 255 V HN 0.350 nan 8.190 nan 0.000 0.447 256 N N 0.371 118.992 118.700 -0.132 0.000 2.043 256 N HA -0.208 4.532 4.740 0.000 0.000 0.193 256 N C 1.998 177.533 175.510 0.043 0.000 1.037 256 N CA 1.315 54.410 53.050 0.075 0.000 0.851 256 N CB -0.343 38.183 38.487 0.064 0.000 1.027 256 N HN 0.490 nan 8.380 nan 0.000 0.422 257 A N 1.327 124.127 122.820 -0.033 0.000 1.917 257 A HA -0.151 4.169 4.320 0.000 0.000 0.219 257 A C 2.352 179.931 177.584 -0.008 0.000 1.182 257 A CA 1.939 53.969 52.037 -0.011 0.000 0.633 257 A CB -0.996 17.979 19.000 -0.040 0.000 0.819 257 A HN 0.392 nan 8.150 nan 0.000 0.448 258 A N -1.128 121.647 122.820 -0.074 0.000 1.908 258 A HA -0.037 4.283 4.320 0.000 0.000 0.218 258 A C 1.929 179.503 177.584 -0.017 0.000 1.181 258 A CA 1.750 53.739 52.037 -0.079 0.000 0.627 258 A CB -0.746 18.202 19.000 -0.086 0.000 0.818 258 A HN 0.460 nan 8.150 nan 0.000 0.445 259 F N 0.075 120.070 119.950 0.076 0.000 2.146 259 F HA -0.078 4.449 4.527 0.000 0.000 0.298 259 F C 2.468 178.298 175.800 0.050 0.000 1.096 259 F CA 1.253 59.293 58.000 0.066 0.000 1.275 259 F CB -0.594 38.428 39.000 0.038 0.000 1.008 259 F HN 0.151 nan 8.300 nan 0.000 0.480 260 R N 0.333 120.965 120.500 0.220 0.000 2.241 260 R HA -0.146 4.194 4.340 0.000 0.000 0.224 260 R C 1.749 178.107 176.300 0.097 0.000 1.101 260 R CA 1.148 57.328 56.100 0.134 0.000 0.995 260 R CB -0.493 29.867 30.300 0.099 0.000 0.870 260 R HN 0.470 nan 8.270 nan 0.000 0.463 261 E N 0.128 120.380 120.200 0.088 0.000 2.075 261 E HA -0.030 4.320 4.350 0.000 0.000 0.190 261 E C 2.017 178.659 176.600 0.071 0.000 0.969 261 E CA 0.930 57.367 56.400 0.060 0.000 0.815 261 E CB 0.170 29.892 29.700 0.037 0.000 0.776 261 E HN 0.174 nan 8.360 nan 0.000 0.457 262 S N 1.481 117.240 115.700 0.097 0.000 2.356 262 S HA -0.170 4.300 4.470 0.000 0.000 0.223 262 S C 2.239 176.903 174.600 0.106 0.000 1.032 262 S CA 1.018 59.283 58.200 0.108 0.000 1.005 262 S CB -0.297 62.998 63.200 0.158 0.000 0.867 262 S HN 0.344 nan 8.310 nan 0.000 0.449 263 A N 2.017 124.911 122.820 0.123 0.000 1.940 263 A HA -0.182 4.138 4.320 0.000 0.000 0.219 263 A C 1.719 179.348 177.584 0.075 0.000 1.176 263 A CA 1.717 53.814 52.037 0.100 0.000 0.631 263 A CB -0.502 18.561 19.000 0.105 0.000 0.814 263 A HN 0.410 nan 8.150 nan 0.000 0.446 264 D N -1.587 118.855 120.400 0.069 0.000 2.350 264 D HA 0.028 4.668 4.640 0.000 0.000 0.213 264 D C 1.434 177.761 176.300 0.046 0.000 1.031 264 D CA 0.416 54.448 54.000 0.053 0.000 0.861 264 D CB 0.291 41.120 40.800 0.048 0.000 0.926 264 D HN 0.450 nan 8.370 nan 0.000 0.520 265 Q N 0.263 120.093 119.800 0.050 0.000 2.345 265 Q HA 0.020 4.360 4.340 0.000 0.000 0.176 265 Q C 1.865 177.890 176.000 0.041 0.000 0.723 265 Q CA 0.098 55.926 55.803 0.041 0.000 0.743 265 Q CB -0.582 28.179 28.738 0.039 0.000 1.260 265 Q HN 0.195 nan 8.270 nan 0.000 0.535 266 E N 1.137 121.364 120.200 0.045 0.000 2.427 266 E HA -0.047 4.303 4.350 0.000 0.000 0.196 266 E C 1.258 177.887 176.600 0.049 0.000 1.028 266 E CA 0.686 57.112 56.400 0.043 0.000 0.864 266 E CB 0.227 29.953 29.700 0.043 0.000 0.813 266 E HN 0.291 nan 8.360 nan 0.000 0.514 267 L N 0.703 121.962 121.223 0.059 0.000 2.959 267 L HA 0.266 4.606 4.340 0.000 0.000 0.259 267 L C 0.786 177.691 176.870 0.057 0.000 1.185 267 L CA -0.482 54.395 54.840 0.062 0.000 0.998 267 L CB 0.355 42.463 42.059 0.083 0.000 1.337 267 L HN -0.124 nan 8.230 nan 0.000 0.555 268 K N 1.677 122.108 120.400 0.051 0.000 2.405 268 K HA 0.113 4.433 4.320 0.000 0.000 0.276 268 K C 1.085 177.711 176.600 0.044 0.000 1.099 268 K CA 1.182 57.498 56.287 0.048 0.000 1.120 268 K CB 0.183 32.707 32.500 0.041 0.000 0.877 268 K HN 0.376 nan 8.250 nan 0.000 0.472 269 G N 3.666 112.495 108.800 0.049 0.000 2.218 269 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 269 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 269 G C 0.544 175.472 174.900 0.047 0.000 0.994 269 G CA 0.022 45.149 45.100 0.046 0.000 0.637 269 G HN 0.538 nan 8.290 nan 0.000 0.505 270 I N -0.601 119.999 120.570 0.049 0.000 3.345 270 I HA 0.457 4.627 4.170 0.000 0.000 0.258 270 I C 1.034 177.187 176.117 0.059 0.000 1.134 270 I CA 0.332 61.662 61.300 0.050 0.000 1.457 270 I CB -0.727 37.300 38.000 0.045 0.000 1.425 270 I HN 0.244 nan 8.210 nan 0.000 0.461 271 L N -0.047 121.214 121.223 0.063 0.000 2.344 271 L HA 0.608 4.948 4.340 0.000 0.000 0.272 271 L C -0.156 176.745 176.870 0.052 0.000 1.035 271 L CA 0.139 55.011 54.840 0.053 0.000 0.807 271 L CB 1.713 43.818 42.059 0.076 0.000 1.237 271 L HN 0.076 nan 8.230 nan 0.000 0.442 272 S N 1.803 117.519 115.700 0.027 0.000 2.570 272 S HA 0.837 5.307 4.470 0.000 0.000 0.270 272 S C -1.881 172.732 174.600 0.022 0.000 1.149 272 S CA -0.525 57.704 58.200 0.048 0.000 0.837 272 S CB 1.591 64.837 63.200 0.077 0.000 1.124 272 S HN 0.446 nan 8.310 nan 0.000 0.465 273 V N 2.145 122.093 119.914 0.056 0.000 2.447 273 V HA 0.447 4.567 4.120 0.000 0.000 0.292 273 V C -0.201 175.946 176.094 0.089 0.000 1.021 273 V CA -0.864 61.469 62.300 0.054 0.000 0.850 273 V CB 0.865 32.736 31.823 0.082 0.000 1.005 273 V HN 0.950 nan 8.190 nan 0.000 0.426 274 C N 4.166 123.539 119.300 0.122 0.000 2.330 274 C HA 0.464 4.924 4.460 0.000 0.000 0.344 274 C C 1.123 176.192 174.990 0.131 0.000 1.273 274 C CA -0.242 58.870 59.018 0.157 0.000 1.879 274 C CB 0.292 28.204 27.740 0.287 0.000 2.376 274 C HN 0.925 nan 8.230 nan 0.000 0.534 275 D N 2.295 122.754 120.400 0.097 0.000 2.369 275 D HA 0.090 4.730 4.640 0.000 0.000 0.211 275 D C 0.246 176.589 176.300 0.072 0.000 1.077 275 D CA 0.263 54.311 54.000 0.080 0.000 0.842 275 D CB 0.397 41.233 40.800 0.061 0.000 0.947 275 D HN 0.663 nan 8.370 nan 0.000 0.509 276 E N 1.297 121.541 120.200 0.074 0.000 2.301 276 E HA 0.204 4.554 4.350 0.000 0.000 0.275 276 E C -2.100 174.538 176.600 0.064 0.000 1.030 276 E CA -1.930 54.494 56.400 0.039 0.000 0.852 276 E CB 1.252 30.944 29.700 -0.014 0.000 1.060 276 E HN -0.107 nan 8.360 nan 0.000 0.401 277 P HA 0.072 nan 4.420 nan 0.000 0.249 277 P C -0.239 177.074 177.300 0.021 0.000 1.686 277 P CA 0.290 63.423 63.100 0.054 0.000 0.873 277 P CB -0.172 31.547 31.700 0.031 0.000 1.828 278 L N -0.557 120.664 121.223 -0.003 0.000 2.482 278 L HA 0.472 4.812 4.340 0.000 0.000 0.242 278 L C 1.012 177.828 176.870 -0.091 0.000 1.210 278 L CA -0.737 54.007 54.840 -0.159 0.000 0.819 278 L CB 0.152 41.916 42.059 -0.492 0.000 1.203 278 L HN -0.064 nan 8.230 nan 0.000 0.495 279 V N -3.805 115.954 119.914 -0.259 0.000 3.167 279 V HA 0.446 4.566 4.120 0.000 0.000 0.310 279 V C 0.716 176.547 176.094 -0.438 0.000 1.207 279 V CA -0.534 61.631 62.300 -0.225 0.000 1.059 279 V CB 1.254 33.036 31.823 -0.068 0.000 1.079 279 V HN 0.789 nan 8.190 nan 0.000 0.446 280 S N 0.470 115.965 115.700 -0.341 0.000 2.433 280 S HA -0.304 4.166 4.470 0.000 0.000 0.270 280 S C 1.594 176.086 174.600 -0.180 0.000 1.068 280 S CA 2.794 60.874 58.200 -0.200 0.000 1.375 280 S CB -0.941 62.254 63.200 -0.008 0.000 1.255 280 S HN 0.978 nan 8.310 nan 0.000 0.442 281 I N 2.678 123.155 120.570 -0.156 0.000 2.188 281 I HA -0.307 3.863 4.170 0.000 0.000 0.246 281 I C 1.780 177.747 176.117 -0.250 0.000 1.033 281 I CA 1.844 63.043 61.300 -0.168 0.000 1.307 281 I CB -0.697 37.216 38.000 -0.145 0.000 1.005 281 I HN 0.308 nan 8.210 nan 0.000 0.421 282 D N -0.743 119.421 120.400 -0.394 0.000 2.311 282 D HA -0.193 4.447 4.640 0.000 0.000 0.212 282 D C 1.802 177.660 176.300 -0.737 0.000 0.972 282 D CA 1.323 54.967 54.000 -0.593 0.000 0.887 282 D CB -0.238 40.080 40.800 -0.803 0.000 0.915 282 D HN 0.401 nan 8.370 nan 0.000 0.497 283 F N 0.410 120.177 119.950 -0.305 0.000 2.727 283 F HA 0.193 4.720 4.527 0.000 0.000 0.302 283 F C 1.128 176.847 175.800 -0.134 0.000 1.097 283 F CA -0.393 57.472 58.000 -0.224 0.000 1.330 283 F CB 0.063 38.896 39.000 -0.279 0.000 1.084 283 F HN -0.418 nan 8.300 nan 0.000 0.578 284 R N -0.777 119.686 120.500 -0.062 0.000 2.623 284 R HA 0.067 4.407 4.340 0.000 0.000 0.271 284 R C 0.657 176.879 176.300 -0.129 0.000 1.043 284 R CA 0.311 56.362 56.100 -0.082 0.000 1.083 284 R CB 0.140 30.360 30.300 -0.133 0.000 0.974 284 R HN 0.233 nan 8.270 nan 0.000 0.436 285 C N 2.024 121.212 119.300 -0.187 0.000 4.300 285 C HA -0.125 4.335 4.460 0.000 0.000 0.304 285 C C 0.332 175.275 174.990 -0.079 0.000 1.367 285 C CA 0.951 59.697 59.018 -0.454 0.000 2.032 285 C CB -2.706 24.662 27.740 -0.619 0.000 1.285 285 C HN 0.899 nan 8.230 nan 0.000 0.737 286 T N -2.234 112.443 114.554 0.206 0.000 2.829 286 T HA 0.442 4.792 4.350 0.000 0.000 0.282 286 T C 0.610 175.553 174.700 0.406 0.000 0.990 286 T CA -0.568 61.688 62.100 0.260 0.000 1.028 286 T CB 1.689 70.703 68.868 0.242 0.000 0.951 286 T HN 0.281 nan 8.240 nan 0.000 0.460 287 D N 0.943 121.530 120.400 0.311 0.000 2.347 287 D HA 0.033 4.673 4.640 0.000 0.000 0.213 287 D C 1.339 177.716 176.300 0.128 0.000 0.985 287 D CA 0.390 54.522 54.000 0.219 0.000 0.879 287 D CB 0.165 41.066 40.800 0.170 0.000 0.919 287 D HN 0.594 nan 8.370 nan 0.000 0.526 288 V N -1.100 118.900 119.914 0.144 0.000 2.834 288 V HA 0.220 4.341 4.120 0.000 0.000 0.301 288 V C 1.325 177.493 176.094 0.123 0.000 1.066 288 V CA -0.399 61.968 62.300 0.111 0.000 1.052 288 V CB 1.743 33.629 31.823 0.105 0.000 1.021 288 V HN -0.201 nan 8.190 nan 0.000 0.480 289 S N 1.738 117.494 115.700 0.093 0.000 2.428 289 S HA 0.061 4.531 4.470 0.000 0.000 0.230 289 S C 0.884 175.546 174.600 0.104 0.000 1.014 289 S CA 1.194 59.455 58.200 0.102 0.000 0.957 289 S CB -0.124 63.115 63.200 0.064 0.000 0.784 289 S HN 1.108 nan 8.310 nan 0.000 0.499 290 S N 0.350 116.096 115.700 0.077 0.000 2.562 290 S HA 0.448 4.918 4.470 0.000 0.000 0.274 290 S C -1.351 173.240 174.600 -0.016 0.000 1.160 290 S CA -0.599 57.618 58.200 0.028 0.000 0.933 290 S CB 1.610 64.822 63.200 0.020 0.000 1.100 290 S HN 0.047 nan 8.310 nan 0.000 0.468 291 T N 5.589 120.115 114.554 -0.046 0.000 2.809 291 T HA 0.429 4.779 4.350 0.000 0.000 0.296 291 T C -0.153 174.448 174.700 -0.164 0.000 1.015 291 T CA -0.512 61.559 62.100 -0.048 0.000 0.954 291 T CB 0.314 69.206 68.868 0.041 0.000 0.950 291 T HN 0.542 nan 8.240 nan 0.000 0.450 292 I N 3.102 123.526 120.570 -0.244 0.000 2.556 292 I HA 0.094 4.264 4.170 0.000 0.000 0.284 292 I C 0.949 176.989 176.117 -0.128 0.000 1.114 292 I CA -0.201 60.878 61.300 -0.368 0.000 1.418 292 I CB 0.425 38.124 38.000 -0.503 0.000 1.394 292 I HN 0.674 nan 8.210 nan 0.000 0.552 293 D N 5.279 125.599 120.400 -0.133 0.000 2.517 293 D HA 0.025 4.665 4.640 0.000 0.000 0.220 293 D C 1.412 177.723 176.300 0.018 0.000 1.158 293 D CA -0.002 54.031 54.000 0.054 0.000 0.992 293 D CB 0.832 41.680 40.800 0.079 0.000 1.058 293 D HN 0.672 nan 8.370 nan 0.000 0.516 294 S N 1.783 117.511 115.700 0.046 0.000 2.378 294 S HA -0.313 4.157 4.470 0.000 0.000 0.229 294 S C 1.924 176.555 174.600 0.052 0.000 1.052 294 S CA 1.878 60.111 58.200 0.055 0.000 1.084 294 S CB -0.571 62.673 63.200 0.073 0.000 0.950 294 S HN 0.433 nan 8.310 nan 0.000 0.440 295 S N 2.338 118.078 115.700 0.067 0.000 2.462 295 S HA 0.003 4.473 4.470 0.000 0.000 0.243 295 S C 1.641 176.268 174.600 0.045 0.000 1.003 295 S CA 1.504 59.741 58.200 0.062 0.000 0.970 295 S CB -0.765 62.482 63.200 0.079 0.000 0.762 295 S HN 0.622 nan 8.310 nan 0.000 0.510 296 L N 0.489 121.728 121.223 0.027 0.000 2.590 296 L HA 0.155 4.495 4.340 0.000 0.000 0.227 296 L C 0.439 177.301 176.870 -0.014 0.000 1.099 296 L CA -0.057 54.783 54.840 -0.001 0.000 0.872 296 L CB -0.606 41.433 42.059 -0.034 0.000 1.088 296 L HN 0.109 nan 8.230 nan 0.000 0.479 297 T N 2.788 117.338 114.554 -0.005 0.000 2.866 297 T HA 0.121 4.471 4.350 0.000 0.000 0.293 297 T C 0.034 174.736 174.700 0.003 0.000 1.005 297 T CA 0.944 63.045 62.100 0.002 0.000 1.162 297 T CB 0.249 69.137 68.868 0.034 0.000 0.968 297 T HN 0.075 nan 8.240 nan 0.000 0.530 298 M N 3.187 122.785 119.600 -0.004 0.000 2.326 298 M HA 0.405 4.885 4.480 0.000 0.000 0.292 298 M C -1.203 175.093 176.300 -0.006 0.000 1.081 298 M CA -0.865 54.436 55.300 0.002 0.000 0.919 298 M CB 2.565 35.166 32.600 0.001 0.000 1.634 298 M HN 0.229 nan 8.290 nan 0.000 0.451 299 V N 4.006 123.923 119.914 0.005 0.000 2.350 299 V HA 0.476 4.596 4.120 0.000 0.000 0.285 299 V C -0.678 175.426 176.094 0.018 0.000 1.014 299 V CA -0.519 61.782 62.300 0.001 0.000 0.831 299 V CB 1.638 33.465 31.823 0.007 0.000 1.000 299 V HN 0.878 nan 8.190 nan 0.000 0.433 300 M N 4.478 124.084 119.600 0.010 0.000 2.227 300 M HA 0.732 5.212 4.480 0.000 0.000 0.335 300 M C 0.640 176.948 176.300 0.014 0.000 1.053 300 M CA 0.948 56.255 55.300 0.013 0.000 0.973 300 M CB 1.237 33.842 32.600 0.008 0.000 1.623 300 M HN 0.892 nan 8.290 nan 0.000 0.434 301 G N 2.811 111.622 108.800 0.017 0.000 2.137 301 G HA2 -0.215 3.745 3.960 0.000 0.000 0.237 301 G HA3 -0.215 3.745 3.960 0.000 0.000 0.237 301 G C 0.086 175.000 174.900 0.024 0.000 1.002 301 G CA 0.077 45.187 45.100 0.017 0.000 0.702 301 G HN 0.957 nan 8.290 nan 0.000 0.515 302 D N -0.746 119.674 120.400 0.033 0.000 3.039 302 D HA -0.219 4.421 4.640 0.000 0.000 0.222 302 D C 0.906 177.234 176.300 0.046 0.000 1.179 302 D CA 2.224 56.253 54.000 0.050 0.000 0.880 302 D CB -1.038 39.790 40.800 0.046 0.000 1.115 302 D HN 0.922 nan 8.370 nan 0.000 0.416 303 D N -1.970 118.447 120.400 0.027 0.000 2.153 303 D HA 0.054 4.694 4.640 0.000 0.000 0.388 303 D C 0.617 176.918 176.300 0.002 0.000 1.014 303 D CA -0.285 53.729 54.000 0.023 0.000 0.906 303 D CB -0.388 40.429 40.800 0.030 0.000 1.552 303 D HN 0.204 nan 8.370 nan 0.000 0.522 304 M N 2.570 122.170 119.600 -0.000 0.000 2.077 304 M HA 0.435 4.915 4.480 0.000 0.000 0.348 304 M C -1.410 174.878 176.300 -0.020 0.000 1.252 304 M CA -0.464 54.832 55.300 -0.007 0.000 1.096 304 M CB 0.993 33.593 32.600 0.001 0.000 1.568 304 M HN -0.177 nan 8.290 nan 0.000 0.456 305 V N 5.656 125.550 119.914 -0.034 0.000 2.459 305 V HA 0.446 4.566 4.120 0.000 0.000 0.295 305 V C -0.315 175.774 176.094 -0.009 0.000 1.029 305 V CA -0.804 61.466 62.300 -0.049 0.000 0.874 305 V CB 1.663 33.414 31.823 -0.120 0.000 0.985 305 V HN 0.731 nan 8.190 nan 0.000 0.438 306 K N 3.676 124.074 120.400 -0.005 0.000 2.274 306 K HA 0.756 5.076 4.320 0.000 0.000 0.262 306 K C -1.628 174.975 176.600 0.006 0.000 0.961 306 K CA -0.423 55.867 56.287 0.004 0.000 0.833 306 K CB 1.891 34.384 32.500 -0.011 0.000 1.102 306 K HN 0.512 nan 8.250 nan 0.000 0.436 307 V N 6.031 125.954 119.914 0.015 0.000 2.656 307 V HA 0.478 4.598 4.120 0.000 0.000 0.307 307 V C -0.490 175.485 176.094 -0.198 0.000 1.051 307 V CA -0.827 61.435 62.300 -0.063 0.000 0.893 307 V CB 1.841 33.678 31.823 0.023 0.000 0.999 307 V HN 0.724 nan 8.190 nan 0.000 0.426 308 I N 3.963 124.341 120.570 -0.319 0.000 2.411 308 I HA 0.732 4.902 4.170 0.000 0.000 0.284 308 I C 0.061 175.812 176.117 -0.609 0.000 1.012 308 I CA -0.384 60.663 61.300 -0.422 0.000 1.119 308 I CB 1.714 39.489 38.000 -0.376 0.000 1.261 308 I HN 0.701 nan 8.210 nan 0.000 0.448 309 A N 6.167 128.580 122.820 -0.679 0.000 2.365 309 A HA 0.779 5.099 4.320 0.000 0.000 0.318 309 A C -1.667 175.614 177.584 -0.505 0.000 1.091 309 A CA -0.426 51.215 52.037 -0.661 0.000 0.763 309 A CB 0.792 19.288 19.000 -0.840 0.000 1.248 309 A HN 0.677 nan 8.150 nan 0.000 0.442 310 W N 0.591 121.676 121.300 -0.358 0.000 2.516 310 W HA 0.638 5.298 4.660 0.000 0.000 0.343 310 W C -0.541 175.961 176.519 -0.028 0.000 1.094 310 W CA 0.166 57.321 57.345 -0.317 0.000 1.250 310 W CB 1.145 30.013 29.460 -0.988 0.000 1.308 310 W HN 0.694 nan 8.180 nan 0.000 0.588 311 Y N -0.755 119.591 120.300 0.077 0.000 2.521 311 Y HA 0.287 4.837 4.550 0.000 0.000 0.332 311 Y C -1.197 174.756 175.900 0.087 0.000 1.121 311 Y CA -2.384 55.760 58.100 0.074 0.000 1.037 311 Y CB 0.852 39.348 38.460 0.060 0.000 1.330 311 Y HN 0.394 nan 8.280 nan 0.000 0.452 312 D N 4.019 124.538 120.400 0.198 0.000 2.468 312 D HA 0.084 4.724 4.640 0.000 0.000 0.218 312 D C 0.521 176.900 176.300 0.132 0.000 1.155 312 D CA -0.001 54.065 54.000 0.110 0.000 0.924 312 D CB 0.298 41.227 40.800 0.214 0.000 1.029 312 D HN 0.882 nan 8.370 nan 0.000 0.515 313 N N 2.753 121.420 118.700 -0.055 0.000 2.247 313 N HA -0.224 4.516 4.740 0.000 0.000 0.189 313 N C 0.851 176.453 175.510 0.152 0.000 1.009 313 N CA 0.974 54.061 53.050 0.061 0.000 0.872 313 N CB 0.152 38.566 38.487 -0.122 0.000 0.980 313 N HN 0.545 nan 8.380 nan 0.000 0.436 314 E N 0.152 120.437 120.200 0.141 0.000 2.038 314 E HA -0.039 4.311 4.350 0.000 0.000 0.190 314 E C 1.738 178.510 176.600 0.287 0.000 0.967 314 E CA 0.236 56.751 56.400 0.191 0.000 0.816 314 E CB -0.238 29.552 29.700 0.150 0.000 0.784 314 E HN 0.395 nan 8.360 nan 0.000 0.456 315 W N 1.593 122.940 121.300 0.078 0.000 2.378 315 W HA -0.107 4.553 4.660 0.000 0.000 0.313 315 W C 2.071 178.658 176.519 0.115 0.000 1.197 315 W CA 1.752 59.142 57.345 0.076 0.000 1.304 315 W CB -0.322 29.158 29.460 0.033 0.000 1.148 315 W HN 0.135 nan 8.180 nan 0.000 0.494 316 G N -0.288 108.685 108.800 0.287 0.000 2.491 316 G HA2 -0.410 3.550 3.960 0.000 0.000 0.218 316 G HA3 -0.410 3.550 3.960 0.000 0.000 0.218 316 G C 1.302 176.269 174.900 0.111 0.000 1.180 316 G CA 1.352 46.558 45.100 0.177 0.000 0.774 316 G HN 0.406 nan 8.290 nan 0.000 0.562 317 Y N 1.956 122.307 120.300 0.084 0.000 2.128 317 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 317 Y C 3.195 179.103 175.900 0.015 0.000 1.154 317 Y CA 1.977 60.117 58.100 0.067 0.000 1.149 317 Y CB -0.254 38.271 38.460 0.108 0.000 0.976 317 Y HN 0.234 nan 8.280 nan 0.000 0.505 318 S N 0.092 115.865 115.700 0.122 0.000 2.383 318 S HA -0.241 4.229 4.470 0.000 0.000 0.229 318 S C 1.837 176.355 174.600 -0.136 0.000 1.030 318 S CA 1.287 59.503 58.200 0.026 0.000 1.002 318 S CB -0.298 62.899 63.200 -0.005 0.000 0.829 318 S HN 0.514 nan 8.310 nan 0.000 0.467 319 Q N 0.835 120.463 119.800 -0.286 0.000 2.084 319 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 319 Q C 2.319 178.216 176.000 -0.172 0.000 0.978 319 Q CA 1.122 56.751 55.803 -0.289 0.000 0.844 319 Q CB -0.277 28.281 28.738 -0.299 0.000 0.898 319 Q HN 0.384 nan 8.270 nan 0.000 0.426 320 R N -0.069 120.315 120.500 -0.192 0.000 2.075 320 R HA -0.043 4.297 4.340 0.000 0.000 0.232 320 R C 2.388 178.549 176.300 -0.231 0.000 1.126 320 R CA 0.759 56.733 56.100 -0.211 0.000 0.963 320 R CB -1.089 29.048 30.300 -0.273 0.000 0.858 320 R HN 0.153 nan 8.270 nan 0.000 0.435 321 V N 0.882 120.624 119.914 -0.287 0.000 2.392 321 V HA -0.206 3.914 4.120 0.000 0.000 0.249 321 V C 2.590 178.681 176.094 -0.004 0.000 1.059 321 V CA 1.564 63.744 62.300 -0.200 0.000 1.051 321 V CB -0.569 31.159 31.823 -0.157 0.000 0.658 321 V HN 0.015 nan 8.190 nan 0.000 0.455 322 V N 0.039 120.030 119.914 0.128 0.000 2.295 322 V HA -0.245 3.875 4.120 0.000 0.000 0.246 322 V C 2.341 178.431 176.094 -0.006 0.000 1.049 322 V CA 2.187 64.589 62.300 0.170 0.000 1.024 322 V CB -0.689 31.134 31.823 -0.001 0.000 0.648 322 V HN 0.537 nan 8.190 nan 0.000 0.447 323 D N -0.007 120.353 120.400 -0.065 0.000 2.103 323 D HA -0.187 4.453 4.640 0.000 0.000 0.190 323 D C 2.015 178.241 176.300 -0.123 0.000 0.997 323 D CA 1.485 55.431 54.000 -0.090 0.000 0.833 323 D CB -0.425 40.320 40.800 -0.091 0.000 0.961 323 D HN 0.315 nan 8.370 nan 0.000 0.447 324 L N 0.954 122.084 121.223 -0.155 0.000 2.042 324 L HA -0.139 4.201 4.340 0.000 0.000 0.210 324 L C 2.135 178.855 176.870 -0.249 0.000 1.076 324 L CA 1.920 56.625 54.840 -0.225 0.000 0.749 324 L CB -0.834 41.085 42.059 -0.232 0.000 0.893 324 L HN -0.012 nan 8.230 nan 0.000 0.432 325 A N -0.808 121.907 122.820 -0.174 0.000 1.877 325 A HA -0.244 4.076 4.320 0.000 0.000 0.216 325 A C 2.002 179.494 177.584 -0.155 0.000 1.186 325 A CA 1.892 53.834 52.037 -0.159 0.000 0.620 325 A CB -0.979 17.973 19.000 -0.079 0.000 0.822 325 A HN 0.508 nan 8.150 nan 0.000 0.443 326 D N 0.049 120.368 120.400 -0.135 0.000 2.116 326 D HA -0.170 4.470 4.640 0.000 0.000 0.193 326 D C 1.783 178.011 176.300 -0.120 0.000 0.998 326 D CA 1.369 55.292 54.000 -0.127 0.000 0.836 326 D CB -0.349 40.388 40.800 -0.105 0.000 0.951 326 D HN 0.525 nan 8.370 nan 0.000 0.449 327 I N 0.185 120.667 120.570 -0.146 0.000 2.099 327 I HA -0.284 3.886 4.170 0.000 0.000 0.239 327 I C 2.359 178.414 176.117 -0.103 0.000 1.066 327 I CA 0.778 61.995 61.300 -0.139 0.000 1.324 327 I CB -0.387 37.469 38.000 -0.241 0.000 1.037 327 I HN -0.063 nan 8.210 nan 0.000 0.401 328 V N 1.275 121.057 119.914 -0.220 0.000 2.317 328 V HA -0.387 3.733 4.120 0.000 0.000 0.251 328 V C 2.700 178.824 176.094 0.049 0.000 1.065 328 V CA 2.199 64.466 62.300 -0.056 0.000 1.049 328 V CB -1.262 30.485 31.823 -0.126 0.000 0.651 328 V HN 0.562 nan 8.190 nan 0.000 0.450 329 A N 0.236 123.022 122.820 -0.057 0.000 1.902 329 A HA -0.208 4.112 4.320 0.000 0.000 0.217 329 A C 2.052 179.595 177.584 -0.069 0.000 1.181 329 A CA 1.912 53.900 52.037 -0.082 0.000 0.623 329 A CB -0.608 18.320 19.000 -0.120 0.000 0.818 329 A HN 0.608 nan 8.150 nan 0.000 0.443 330 N N 0.019 118.695 118.700 -0.039 0.000 2.396 330 N HA -0.056 4.684 4.740 0.000 0.000 0.180 330 N C 0.374 175.896 175.510 0.020 0.000 1.028 330 N CA 0.723 53.759 53.050 -0.023 0.000 0.893 330 N CB -0.035 38.442 38.487 -0.017 0.000 0.967 330 N HN 0.316 nan 8.380 nan 0.000 0.440 331 K N -0.624 119.831 120.400 0.092 0.000 2.862 331 K HA 0.011 4.331 4.320 0.000 0.000 0.229 331 K C 0.032 176.686 176.600 0.091 0.000 1.107 331 K CA -0.343 56.027 56.287 0.138 0.000 1.222 331 K CB 0.044 32.707 32.500 0.271 0.000 1.067 331 K HN 0.288 nan 8.250 nan 0.000 0.464 332 W N -0.446 120.708 121.300 -0.243 0.000 0.269 332 W HA -0.277 4.384 4.660 0.000 0.000 0.214 332 W C -0.213 176.024 176.519 -0.469 0.000 0.913 332 W CA 1.373 58.453 57.345 -0.441 0.000 0.324 332 W CB -0.607 28.442 29.460 -0.686 0.000 1.906 332 W HN 0.303 nan 8.180 nan 0.000 1.065 333 Q N 0.000 119.696 119.800 -0.174 0.000 2.315 333 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 333 Q CA 0.000 55.831 55.803 0.048 0.000 1.022 333 Q CB 0.000 28.968 28.738 0.383 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481