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 3ezr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFXXXX DATA SEQUENCE XXXXXXXXXX XXXXTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 1 M CB 0.000 32.340 32.600 -0.433 0.000 1.302 2 E N 0.535 120.719 120.200 -0.027 0.000 2.333 2 E HA -0.113 4.240 4.350 0.005 0.000 0.198 2 E C 0.513 177.075 176.600 -0.062 0.000 1.007 2 E CA 1.541 57.918 56.400 -0.038 0.000 0.845 2 E CB -0.688 28.988 29.700 -0.040 0.000 0.766 2 E HN 0.657 nan 8.360 nan 0.000 0.507 3 N N -0.553 118.102 118.700 -0.075 0.000 2.515 3 N HA 0.087 4.831 4.740 0.005 0.000 0.191 3 N C -0.893 174.266 175.510 -0.584 0.000 1.182 3 N CA 0.151 53.031 53.050 -0.284 0.000 0.879 3 N CB 0.004 38.292 38.487 -0.330 0.000 0.984 3 N HN 0.029 nan 8.380 nan 0.000 0.453 4 F N 0.357 120.234 119.950 -0.121 0.000 2.539 4 F HA 0.297 4.827 4.527 0.005 0.000 0.318 4 F C -0.111 175.617 175.800 -0.119 0.000 1.135 4 F CA -1.048 56.881 58.000 -0.119 0.000 0.915 4 F CB 1.690 40.603 39.000 -0.145 0.000 1.176 4 F HN -0.175 nan 8.300 nan 0.000 0.440 5 Q N 4.704 124.524 119.800 0.033 0.000 2.368 5 Q HA 0.313 4.656 4.340 0.005 0.000 0.256 5 Q C -0.879 175.118 176.000 -0.005 0.000 0.980 5 Q CA -0.716 55.081 55.803 -0.011 0.000 0.887 5 Q CB 0.922 29.638 28.738 -0.036 0.000 1.221 5 Q HN 0.591 nan 8.270 nan 0.000 0.458 6 K N 2.688 123.058 120.400 -0.049 0.000 2.368 6 K HA 0.074 4.397 4.320 0.005 0.000 0.282 6 K C 0.396 176.989 176.600 -0.012 0.000 1.035 6 K CA -0.298 55.948 56.287 -0.068 0.000 0.973 6 K CB 1.340 33.693 32.500 -0.245 0.000 0.957 6 K HN 0.476 nan 8.250 nan 0.000 0.474 7 V N 2.290 122.219 119.914 0.025 0.000 2.521 7 V HA -0.055 4.068 4.120 0.005 0.000 0.239 7 V C 0.341 176.475 176.094 0.067 0.000 1.053 7 V CA 0.989 63.301 62.300 0.020 0.000 1.073 7 V CB -0.183 31.624 31.823 -0.027 0.000 0.746 7 V HN 0.947 nan 8.190 nan 0.000 0.476 8 E N -0.524 119.752 120.200 0.126 0.000 2.401 8 E HA 0.329 4.682 4.350 0.005 0.000 0.280 8 E C -1.096 175.627 176.600 0.207 0.000 1.039 8 E CA -0.902 55.592 56.400 0.157 0.000 0.814 8 E CB 1.693 31.444 29.700 0.084 0.000 1.275 8 E HN 0.074 nan 8.360 nan 0.000 0.448 9 K N 2.157 122.625 120.400 0.112 0.000 2.349 9 K HA 0.209 4.532 4.320 0.005 0.000 0.289 9 K C 0.266 176.805 176.600 -0.103 0.000 1.064 9 K CA -0.077 56.104 56.287 -0.175 0.000 0.947 9 K CB 0.413 32.773 32.500 -0.234 0.000 1.007 9 K HN 0.578 nan 8.250 nan 0.000 0.478 10 I N 2.378 122.885 120.570 -0.105 0.000 2.400 10 I HA 0.073 4.246 4.170 0.005 0.000 0.248 10 I C 1.143 177.220 176.117 -0.067 0.000 1.109 10 I CA 0.592 61.879 61.300 -0.021 0.000 1.425 10 I CB 0.322 38.356 38.000 0.055 0.000 1.094 10 I HN 0.770 nan 8.210 nan 0.000 0.425 11 G N 0.248 108.972 108.800 -0.126 0.000 2.646 11 G HA2 0.391 4.354 3.960 0.005 0.000 0.291 11 G HA3 0.391 4.354 3.960 0.005 0.000 0.291 11 G C -1.410 173.401 174.900 -0.148 0.000 1.445 11 G CA -0.539 44.490 45.100 -0.118 0.000 0.814 11 G HN 0.052 nan 8.290 nan 0.000 0.495 12 E N 0.604 120.731 120.200 -0.121 0.000 2.103 12 E HA 0.439 4.793 4.350 0.005 0.000 0.254 12 E C 0.916 177.446 176.600 -0.118 0.000 0.940 12 E CA -0.507 55.825 56.400 -0.113 0.000 0.771 12 E CB 1.409 31.055 29.700 -0.091 0.000 1.153 12 E HN 0.626 nan 8.360 nan 0.000 0.428 13 G N 1.177 109.901 108.800 -0.126 0.000 2.583 13 G HA2 -0.069 3.894 3.960 0.005 0.000 0.275 13 G HA3 -0.069 3.894 3.960 0.005 0.000 0.275 13 G C 0.934 175.684 174.900 -0.250 0.000 1.342 13 G CA -0.233 44.758 45.100 -0.182 0.000 1.030 13 G HN 0.336 nan 8.290 nan 0.000 0.520 14 T N -0.561 113.714 114.554 -0.464 0.000 2.812 14 T HA -0.076 4.277 4.350 0.005 0.000 0.264 14 T C 1.414 175.844 174.700 -0.449 0.000 1.042 14 T CA 1.788 63.542 62.100 -0.576 0.000 1.140 14 T CB -0.279 68.017 68.868 -0.953 0.000 0.870 14 T HN 0.548 nan 8.240 nan 0.000 0.445 15 Y N 0.463 120.756 120.300 -0.012 0.000 2.612 15 Y HA 0.614 5.167 4.550 0.006 0.000 0.250 15 Y C 1.009 176.905 175.900 -0.006 0.000 1.175 15 Y CA -0.790 57.304 58.100 -0.009 0.000 1.205 15 Y CB 0.655 39.111 38.460 -0.006 0.000 1.201 15 Y HN 0.277 nan 8.280 nan 0.000 0.532 16 G N -0.251 108.575 108.800 0.044 0.000 2.339 16 G HA2 0.242 4.205 3.960 0.005 0.000 0.302 16 G HA3 0.242 4.205 3.960 0.005 0.000 0.302 16 G C -1.920 172.986 174.900 0.010 0.000 1.425 16 G CA -0.804 44.323 45.100 0.047 0.000 0.899 16 G HN 0.008 nan 8.290 nan 0.000 0.619 17 V N -0.152 119.772 119.914 0.016 0.000 2.775 17 V HA 0.631 4.754 4.120 0.005 0.000 0.299 17 V C 0.123 176.190 176.094 -0.045 0.000 1.062 17 V CA -0.189 62.070 62.300 -0.068 0.000 1.063 17 V CB 1.286 33.038 31.823 -0.119 0.000 0.994 17 V HN 0.897 nan 8.190 nan 0.000 0.483 18 V N 7.342 127.165 119.914 -0.152 0.000 2.448 18 V HA 0.511 4.634 4.120 0.005 0.000 0.295 18 V C -0.959 175.037 176.094 -0.164 0.000 1.025 18 V CA -0.561 61.717 62.300 -0.037 0.000 0.859 18 V CB 1.366 33.193 31.823 0.006 0.000 0.988 18 V HN 0.841 nan 8.190 nan 0.000 0.431 19 Y N 2.124 122.472 120.300 0.081 0.000 2.468 19 Y HA 0.485 5.038 4.550 0.004 0.000 0.342 19 Y C 0.319 176.258 175.900 0.066 0.000 1.021 19 Y CA -0.926 57.211 58.100 0.063 0.000 1.079 19 Y CB 1.733 40.220 38.460 0.044 0.000 1.226 19 Y HN 0.479 nan 8.280 nan 0.000 0.460 20 K N 2.039 122.551 120.400 0.186 0.000 2.322 20 K HA 0.717 5.040 4.320 0.005 0.000 0.283 20 K C -0.971 175.637 176.600 0.013 0.000 1.042 20 K CA -0.048 56.238 56.287 -0.001 0.000 0.958 20 K CB 0.305 32.710 32.500 -0.159 0.000 0.984 20 K HN 0.836 nan 8.250 nan 0.000 0.473 21 A N 4.090 126.896 122.820 -0.023 0.000 2.566 21 A HA 0.504 4.827 4.320 0.005 0.000 0.292 21 A C -1.422 176.173 177.584 0.019 0.000 1.112 21 A CA -0.905 51.153 52.037 0.035 0.000 0.707 21 A CB 1.421 20.495 19.000 0.124 0.000 1.302 21 A HN 0.820 nan 8.150 nan 0.000 0.409 22 R N 1.359 121.876 120.500 0.028 0.000 2.338 22 R HA 0.273 4.617 4.340 0.005 0.000 0.317 22 R C -0.833 175.442 176.300 -0.041 0.000 0.968 22 R CA -0.608 55.486 56.100 -0.010 0.000 0.849 22 R CB 0.748 31.018 30.300 -0.050 0.000 1.128 22 R HN 0.781 nan 8.270 nan 0.000 0.448 23 N N 3.873 122.515 118.700 -0.096 0.000 2.416 23 N HA -0.014 4.729 4.740 0.005 0.000 0.265 23 N C 0.036 175.343 175.510 -0.339 0.000 1.195 23 N CA 0.386 53.182 53.050 -0.422 0.000 0.943 23 N CB 1.007 39.349 38.487 -0.243 0.000 1.115 23 N HN 0.630 nan 8.380 nan 0.000 0.481 24 K N 3.197 123.350 120.400 -0.412 0.000 2.283 24 K HA -0.018 4.305 4.320 0.005 0.000 0.202 24 K C 1.538 178.015 176.600 -0.204 0.000 1.048 24 K CA 0.816 56.954 56.287 -0.248 0.000 0.948 24 K CB 0.310 32.676 32.500 -0.224 0.000 0.742 24 K HN 0.531 nan 8.250 nan 0.000 0.458 25 L N 0.332 121.408 121.223 -0.246 0.000 2.068 25 L HA -0.117 4.226 4.340 0.005 0.000 0.204 25 L C 2.615 179.415 176.870 -0.116 0.000 1.076 25 L CA 1.633 56.376 54.840 -0.163 0.000 0.753 25 L CB -0.719 41.243 42.059 -0.162 0.000 0.910 25 L HN 0.312 nan 8.230 nan 0.000 0.439 26 T N -4.287 110.196 114.554 -0.119 0.000 3.037 26 T HA 0.206 4.559 4.350 0.005 0.000 0.251 26 T C 1.493 176.158 174.700 -0.059 0.000 1.079 26 T CA 0.565 62.623 62.100 -0.070 0.000 1.067 26 T CB 0.648 69.487 68.868 -0.047 0.000 0.948 26 T HN 0.462 nan 8.240 nan 0.000 0.496 27 G N 1.060 109.812 108.800 -0.079 0.000 2.179 27 G HA2 -0.249 3.714 3.960 0.005 0.000 0.260 27 G HA3 -0.249 3.714 3.960 0.005 0.000 0.260 27 G C -0.117 174.760 174.900 -0.038 0.000 0.977 27 G CA 0.266 45.331 45.100 -0.059 0.000 0.641 27 G HN 0.815 nan 8.290 nan 0.000 0.533 28 E N 0.206 120.390 120.200 -0.028 0.000 2.343 28 E HA 0.540 4.893 4.350 0.005 0.000 0.269 28 E C 0.432 177.036 176.600 0.007 0.000 1.047 28 E CA -0.456 55.949 56.400 0.007 0.000 0.874 28 E CB 1.231 30.951 29.700 0.034 0.000 1.033 28 E HN 0.283 nan 8.360 nan 0.000 0.409 29 V N 5.418 125.333 119.914 0.002 0.000 2.461 29 V HA 0.385 4.508 4.120 0.005 0.000 0.275 29 V C -0.006 176.081 176.094 -0.012 0.000 1.047 29 V CA -0.194 62.063 62.300 -0.071 0.000 0.955 29 V CB 0.747 32.473 31.823 -0.162 0.000 0.988 29 V HN 0.575 nan 8.190 nan 0.000 0.471 30 V N 2.606 122.520 119.914 -0.001 0.000 3.160 30 V HA 1.012 5.135 4.120 0.005 0.000 0.310 30 V C -0.192 176.002 176.094 0.168 0.000 1.181 30 V CA -1.080 61.310 62.300 0.150 0.000 1.047 30 V CB 2.073 34.014 31.823 0.197 0.000 1.068 30 V HN 0.945 nan 8.190 nan 0.000 0.441 31 A N 2.264 125.276 122.820 0.320 0.000 2.260 31 A HA 0.812 5.135 4.320 0.005 0.000 0.314 31 A C -0.878 176.881 177.584 0.292 0.000 1.257 31 A CA -0.423 51.824 52.037 0.349 0.000 0.871 31 A CB 0.716 19.956 19.000 0.400 0.000 1.166 31 A HN 1.367 nan 8.150 nan 0.000 0.522 32 L N 2.560 123.916 121.223 0.221 0.000 2.298 32 L HA 0.563 4.906 4.340 0.005 0.000 0.284 32 L C -0.086 176.928 176.870 0.239 0.000 1.013 32 L CA -0.257 54.666 54.840 0.138 0.000 0.824 32 L CB 1.265 43.331 42.059 0.010 0.000 1.221 32 L HN 0.641 nan 8.230 nan 0.000 0.418 33 K N 4.887 125.434 120.400 0.244 0.000 2.240 33 K HA 0.345 4.668 4.320 0.005 0.000 0.271 33 K C -0.694 176.028 176.600 0.203 0.000 1.018 33 K CA -0.586 55.851 56.287 0.249 0.000 0.874 33 K CB 0.820 33.514 32.500 0.323 0.000 1.098 33 K HN 0.535 nan 8.250 nan 0.000 0.458 34 K N 7.195 127.717 120.400 0.202 0.000 2.264 34 K HA 0.175 4.499 4.320 0.005 0.000 0.277 34 K C -0.411 176.192 176.600 0.005 0.000 1.067 34 K CA -0.604 55.730 56.287 0.078 0.000 0.900 34 K CB 0.515 33.123 32.500 0.180 0.000 1.124 34 K HN 0.618 nan 8.250 nan 0.000 0.469 35 I N 3.799 124.321 120.570 -0.080 0.000 2.529 35 I HA 0.093 4.267 4.170 0.005 0.000 0.284 35 I C 1.293 177.374 176.117 -0.060 0.000 1.082 35 I CA 0.271 61.555 61.300 -0.025 0.000 1.406 35 I CB 0.665 38.639 38.000 -0.043 0.000 1.405 35 I HN 0.709 nan 8.210 nan 0.000 0.548 45 P HA 0.305 nan 4.420 nan 0.000 0.269 45 P C 1.015 178.253 177.300 -0.102 0.000 1.209 45 P CA 0.069 63.125 63.100 -0.075 0.000 0.776 45 P CB 0.838 32.499 31.700 -0.066 0.000 0.876 46 S N -0.285 115.375 115.700 -0.066 0.000 2.387 46 S HA -0.159 4.314 4.470 0.005 0.000 0.226 46 S C 1.908 176.473 174.600 -0.059 0.000 1.026 46 S CA 1.443 59.606 58.200 -0.062 0.000 0.972 46 S CB -1.263 61.922 63.200 -0.025 0.000 0.814 46 S HN 0.585 nan 8.310 nan 0.000 0.477 47 T N 1.609 116.133 114.554 -0.049 0.000 2.803 47 T HA -0.009 4.344 4.350 0.005 0.000 0.269 47 T C 1.839 176.504 174.700 -0.058 0.000 1.052 47 T CA 1.590 63.664 62.100 -0.044 0.000 1.136 47 T CB -0.852 67.994 68.868 -0.036 0.000 0.864 47 T HN 0.603 nan 8.240 nan 0.000 0.467 48 A N 1.648 124.420 122.820 -0.081 0.000 1.873 48 A HA 0.078 4.401 4.320 0.005 0.000 0.215 48 A C 2.287 179.811 177.584 -0.101 0.000 1.186 48 A CA 1.255 53.233 52.037 -0.098 0.000 0.616 48 A CB -0.640 18.285 19.000 -0.123 0.000 0.823 48 A HN 0.524 nan 8.150 nan 0.000 0.442 49 I N 0.120 120.614 120.570 -0.126 0.000 2.151 49 I HA -0.274 3.900 4.170 0.005 0.000 0.243 49 I C 2.610 178.689 176.117 -0.063 0.000 1.080 49 I CA 1.772 63.001 61.300 -0.119 0.000 1.339 49 I CB -1.294 36.625 38.000 -0.135 0.000 1.039 49 I HN 0.386 nan 8.210 nan 0.000 0.409 50 R N 0.175 120.646 120.500 -0.049 0.000 2.075 50 R HA -0.196 4.147 4.340 0.005 0.000 0.232 50 R C 2.208 178.494 176.300 -0.023 0.000 1.126 50 R CA 1.300 57.384 56.100 -0.028 0.000 0.963 50 R CB -0.309 29.979 30.300 -0.021 0.000 0.858 50 R HN 0.269 nan 8.270 nan 0.000 0.435 51 E N 1.175 121.358 120.200 -0.029 0.000 2.051 51 E HA -0.143 4.211 4.350 0.005 0.000 0.192 51 E C 1.772 178.365 176.600 -0.012 0.000 0.991 51 E CA 1.213 57.602 56.400 -0.019 0.000 0.799 51 E CB -0.037 29.646 29.700 -0.028 0.000 0.748 51 E HN 0.113 nan 8.360 nan 0.000 0.449 52 I N 0.472 121.028 120.570 -0.025 0.000 2.315 52 I HA -0.146 4.027 4.170 0.005 0.000 0.248 52 I C 2.173 178.286 176.117 -0.007 0.000 1.117 52 I CA 1.014 62.307 61.300 -0.012 0.000 1.404 52 I CB -1.219 36.763 38.000 -0.031 0.000 1.071 52 I HN 0.061 nan 8.210 nan 0.000 0.419 53 S N 1.139 116.830 115.700 -0.016 0.000 2.400 53 S HA -0.115 4.358 4.470 0.005 0.000 0.232 53 S C 2.102 176.700 174.600 -0.003 0.000 1.025 53 S CA 1.075 59.269 58.200 -0.010 0.000 0.993 53 S CB -0.294 62.900 63.200 -0.009 0.000 0.808 53 S HN 0.362 nan 8.310 nan 0.000 0.478 54 L N 0.896 122.118 121.223 -0.002 0.000 2.056 54 L HA -0.043 4.300 4.340 0.005 0.000 0.207 54 L C 2.055 178.924 176.870 -0.002 0.000 1.078 54 L CA 0.979 55.817 54.840 -0.002 0.000 0.749 54 L CB -0.489 41.569 42.059 -0.000 0.000 0.901 54 L HN 0.285 nan 8.230 nan 0.000 0.433 55 L N -0.480 120.751 121.223 0.014 0.000 2.362 55 L HA -0.185 4.159 4.340 0.005 0.000 0.219 55 L C 2.444 179.335 176.870 0.035 0.000 1.134 55 L CA 0.926 55.785 54.840 0.032 0.000 0.807 55 L CB -0.480 41.624 42.059 0.075 0.000 0.927 55 L HN 0.252 nan 8.230 nan 0.000 0.447 56 K N 0.240 120.653 120.400 0.021 0.000 2.147 56 K HA -0.180 4.143 4.320 0.005 0.000 0.205 56 K C 1.793 178.401 176.600 0.014 0.000 1.049 56 K CA 1.263 57.560 56.287 0.015 0.000 0.936 56 K CB -0.028 32.472 32.500 0.000 0.000 0.722 56 K HN 0.450 nan 8.250 nan 0.000 0.446 57 E N 0.597 120.798 120.200 0.002 0.000 2.285 57 E HA -0.101 4.252 4.350 0.005 0.000 0.194 57 E C 0.338 176.935 176.600 -0.004 0.000 0.997 57 E CA 0.092 56.489 56.400 -0.005 0.000 0.845 57 E CB 0.081 29.770 29.700 -0.019 0.000 0.782 57 E HN 0.053 nan 8.360 nan 0.000 0.491 58 L N 2.897 124.114 121.223 -0.009 0.000 2.400 58 L HA 0.056 4.399 4.340 0.005 0.000 0.262 58 L C -1.034 175.904 176.870 0.113 0.000 1.309 58 L CA 0.489 55.347 54.840 0.030 0.000 1.186 58 L CB -0.821 41.220 42.059 -0.029 0.000 1.375 58 L HN -0.103 nan 8.230 nan 0.000 0.433 59 N N 2.348 121.105 118.700 0.095 0.000 2.421 59 N HA 0.556 5.299 4.740 0.005 0.000 0.285 59 N C -1.200 174.163 175.510 -0.246 0.000 1.027 59 N CA -0.668 52.364 53.050 -0.030 0.000 0.918 59 N CB 0.974 39.448 38.487 -0.021 0.000 1.152 59 N HN 0.490 nan 8.380 nan 0.000 0.485 60 H N 0.960 119.789 119.070 -0.402 0.000 3.112 60 H HA 0.202 4.761 4.556 0.005 0.000 0.347 60 H C -2.231 172.916 175.328 -0.303 0.000 1.188 60 H CA -1.368 54.332 56.048 -0.580 0.000 1.240 60 H CB 1.813 30.964 29.762 -1.017 0.000 1.920 60 H HN 0.310 nan 8.280 nan 0.000 0.535 61 P HA -0.116 nan 4.420 nan 0.000 0.219 61 P C -0.186 177.042 177.300 -0.120 0.000 1.146 61 P CA 1.312 64.220 63.100 -0.319 0.000 0.808 61 P CB 0.265 31.739 31.700 -0.376 0.000 0.779 62 N N -0.801 117.937 118.700 0.063 0.000 2.251 62 N HA 0.142 4.885 4.740 0.005 0.000 0.217 62 N C -0.252 175.309 175.510 0.085 0.000 1.124 62 N CA -0.122 52.989 53.050 0.103 0.000 0.843 62 N CB 0.293 38.857 38.487 0.130 0.000 1.024 62 N HN 0.067 nan 8.380 nan 0.000 0.501 63 I N 1.331 121.939 120.570 0.063 0.000 2.436 63 I HA 0.248 4.421 4.170 0.005 0.000 0.289 63 I C 0.102 176.240 176.117 0.034 0.000 1.010 63 I CA -0.991 60.327 61.300 0.030 0.000 1.098 63 I CB 1.603 39.579 38.000 -0.040 0.000 1.266 63 I HN -0.244 nan 8.210 nan 0.000 0.434 64 V N 6.024 125.968 119.914 0.049 0.000 2.540 64 V HA -0.024 4.099 4.120 0.005 0.000 0.297 64 V C 0.815 176.993 176.094 0.139 0.000 1.024 64 V CA -0.213 62.122 62.300 0.058 0.000 1.105 64 V CB 0.213 32.036 31.823 0.000 0.000 0.938 64 V HN 0.700 nan 8.190 nan 0.000 0.482 65 K N 4.474 124.962 120.400 0.146 0.000 2.368 65 K HA 0.264 4.588 4.320 0.005 0.000 0.282 65 K C -0.484 176.287 176.600 0.285 0.000 1.035 65 K CA -0.646 55.737 56.287 0.161 0.000 0.973 65 K CB 0.654 33.210 32.500 0.093 0.000 0.957 65 K HN 0.520 nan 8.250 nan 0.000 0.474 66 L N 6.899 128.261 121.223 0.231 0.000 2.283 66 L HA 0.155 4.499 4.340 0.005 0.000 0.287 66 L C 0.202 177.054 176.870 -0.030 0.000 1.073 66 L CA 0.371 55.240 54.840 0.049 0.000 0.822 66 L CB 0.397 42.475 42.059 0.032 0.000 1.186 66 L HN 0.868 nan 8.230 nan 0.000 0.436 67 L N 2.910 124.092 121.223 -0.068 0.000 2.102 67 L HA 0.193 4.537 4.340 0.005 0.000 0.202 67 L C 0.090 176.941 176.870 -0.031 0.000 1.076 67 L CA 0.627 55.458 54.840 -0.015 0.000 0.761 67 L CB -0.079 41.998 42.059 0.029 0.000 0.921 67 L HN 0.570 nan 8.230 nan 0.000 0.444 68 D N -1.081 119.270 120.400 -0.082 0.000 2.857 68 D HA 0.392 5.035 4.640 0.005 0.000 0.227 68 D C -1.197 175.041 176.300 -0.103 0.000 1.192 68 D CA -0.182 53.792 54.000 -0.044 0.000 0.857 68 D CB 3.593 44.417 40.800 0.040 0.000 1.645 68 D HN -0.345 nan 8.370 nan 0.000 0.482 69 V N 2.638 122.524 119.914 -0.048 0.000 2.349 69 V HA 0.408 4.532 4.120 0.005 0.000 0.284 69 V C 0.016 176.131 176.094 0.034 0.000 1.014 69 V CA -0.566 61.712 62.300 -0.037 0.000 0.826 69 V CB 1.224 33.026 31.823 -0.035 0.000 1.009 69 V HN 0.385 nan 8.190 nan 0.000 0.431 70 I N 4.760 125.373 120.570 0.072 0.000 2.330 70 I HA 0.396 4.569 4.170 0.005 0.000 0.289 70 I C -0.044 176.218 176.117 0.242 0.000 1.001 70 I CA -0.317 61.070 61.300 0.146 0.000 1.193 70 I CB 0.950 39.029 38.000 0.132 0.000 1.345 70 I HN 0.643 nan 8.210 nan 0.000 0.461 71 H N 6.700 125.819 119.070 0.081 0.000 2.673 71 H HA 0.483 5.042 4.556 0.005 0.000 0.293 71 H C -1.253 174.121 175.328 0.076 0.000 1.065 71 H CA -0.426 55.658 56.048 0.059 0.000 1.236 71 H CB 0.885 30.658 29.762 0.019 0.000 1.389 71 H HN 0.694 nan 8.280 nan 0.000 0.481 72 T N 1.612 116.167 114.554 0.001 0.000 2.993 72 T HA 0.175 4.528 4.350 0.005 0.000 0.312 72 T C -0.158 174.543 174.700 0.001 0.000 1.115 72 T CA -1.073 61.000 62.100 -0.044 0.000 1.027 72 T CB 1.752 70.657 68.868 0.063 0.000 1.116 72 T HN 0.723 nan 8.240 nan 0.000 0.464 73 E N 1.694 121.861 120.200 -0.055 0.000 2.389 73 E HA -0.241 4.112 4.350 0.005 0.000 0.243 73 E C -0.260 176.339 176.600 -0.002 0.000 1.154 73 E CA 0.311 56.704 56.400 -0.012 0.000 0.723 73 E CB -1.562 28.161 29.700 0.039 0.000 1.261 73 E HN 0.818 nan 8.360 nan 0.000 0.390 74 N N -1.083 117.597 118.700 -0.033 0.000 2.708 74 N HA -0.196 4.547 4.740 0.005 0.000 0.251 74 N C -0.546 175.005 175.510 0.069 0.000 1.123 74 N CA 1.819 54.901 53.050 0.053 0.000 0.739 74 N CB -0.726 37.784 38.487 0.039 0.000 1.113 74 N HN 0.471 nan 8.380 nan 0.000 0.561 75 K N -0.045 120.387 120.400 0.053 0.000 2.316 75 K HA 0.556 4.880 4.320 0.005 0.000 0.251 75 K C -0.827 175.714 176.600 -0.098 0.000 0.934 75 K CA -0.887 55.348 56.287 -0.085 0.000 0.802 75 K CB 2.024 34.417 32.500 -0.177 0.000 1.171 75 K HN -0.025 nan 8.250 nan 0.000 0.426 76 L N 3.596 124.657 121.223 -0.270 0.000 2.325 76 L HA 0.418 4.762 4.340 0.005 0.000 0.281 76 L C -1.776 174.862 176.870 -0.387 0.000 1.004 76 L CA -0.331 54.393 54.840 -0.193 0.000 0.823 76 L CB 0.589 42.573 42.059 -0.124 0.000 1.236 76 L HN 0.462 nan 8.230 nan 0.000 0.415 77 Y N 5.407 125.698 120.300 -0.015 0.000 2.335 77 Y HA 0.612 5.165 4.550 0.004 0.000 0.338 77 Y C -0.450 175.373 175.900 -0.128 0.000 0.977 77 Y CA -0.769 57.286 58.100 -0.076 0.000 1.114 77 Y CB 1.496 39.865 38.460 -0.152 0.000 1.182 77 Y HN 0.361 nan 8.280 nan 0.000 0.463 78 L N 4.571 125.789 121.223 -0.009 0.000 2.313 78 L HA 0.665 5.009 4.340 0.005 0.000 0.283 78 L C -0.935 175.712 176.870 -0.373 0.000 1.013 78 L CA -1.091 53.614 54.840 -0.224 0.000 0.816 78 L CB 1.434 43.392 42.059 -0.169 0.000 1.236 78 L HN 0.342 nan 8.230 nan 0.000 0.419 79 V N 3.458 123.066 119.914 -0.509 0.000 2.384 79 V HA 0.488 4.611 4.120 0.005 0.000 0.287 79 V C -0.429 175.401 176.094 -0.441 0.000 1.020 79 V CA -0.390 61.709 62.300 -0.336 0.000 0.850 79 V CB 1.364 33.072 31.823 -0.191 0.000 0.987 79 V HN 0.409 nan 8.190 nan 0.000 0.436 80 F N 1.193 121.189 119.950 0.078 0.000 2.579 80 F HA 0.454 4.984 4.527 0.005 0.000 0.324 80 F C 0.631 176.497 175.800 0.111 0.000 1.058 80 F CA -0.889 57.163 58.000 0.086 0.000 0.944 80 F CB 1.402 40.450 39.000 0.081 0.000 1.245 80 F HN 0.540 nan 8.300 nan 0.000 0.477 81 E N 1.670 122.054 120.200 0.307 0.000 2.568 81 E HA -0.089 4.264 4.350 0.005 0.000 0.262 81 E C -1.442 175.303 176.600 0.242 0.000 0.961 81 E CA 0.002 56.535 56.400 0.222 0.000 0.945 81 E CB 0.471 30.262 29.700 0.151 0.000 0.924 81 E HN 0.463 nan 8.360 nan 0.000 0.467 82 F N 5.082 125.066 119.950 0.058 0.000 2.420 82 F HA 0.413 4.943 4.527 0.004 0.000 0.342 82 F C -1.294 174.474 175.800 -0.053 0.000 1.113 82 F CA -0.708 57.285 58.000 -0.011 0.000 1.059 82 F CB 0.622 39.589 39.000 -0.054 0.000 1.128 82 F HN 0.363 nan 8.300 nan 0.000 0.475 83 L N 5.559 126.297 121.223 -0.808 0.000 2.341 83 L HA 0.362 4.705 4.340 0.005 0.000 0.267 83 L C 0.243 176.482 176.870 -1.052 0.000 1.009 83 L CA -0.461 53.998 54.840 -0.634 0.000 0.819 83 L CB 1.858 43.737 42.059 -0.301 0.000 1.323 83 L HN 0.621 nan 8.230 nan 0.000 0.425 84 H N -0.823 117.950 119.070 -0.496 0.000 2.551 84 H HA 0.268 4.827 4.556 0.005 0.000 0.266 84 H C -0.161 175.054 175.328 -0.188 0.000 0.964 84 H CA 0.372 56.237 56.048 -0.305 0.000 1.180 84 H CB 0.516 30.244 29.762 -0.057 0.000 1.408 84 H HN 0.465 nan 8.280 nan 0.000 0.563 85 Q N 0.614 120.350 119.800 -0.107 0.000 2.391 85 Q HA 0.206 4.549 4.340 0.005 0.000 0.279 85 Q C -1.661 174.275 176.000 -0.106 0.000 1.028 85 Q CA -0.981 54.783 55.803 -0.066 0.000 0.836 85 Q CB 2.074 30.803 28.738 -0.014 0.000 1.414 85 Q HN 0.359 nan 8.270 nan 0.000 0.397 86 D N 0.956 121.315 120.400 -0.068 0.000 2.326 86 D HA 0.224 4.867 4.640 0.005 0.000 0.251 86 D C 0.601 176.890 176.300 -0.017 0.000 1.023 86 D CA -0.739 53.215 54.000 -0.075 0.000 0.966 86 D CB 1.085 41.840 40.800 -0.074 0.000 1.156 86 D HN 0.432 nan 8.370 nan 0.000 0.494 87 L N 0.887 122.087 121.223 -0.039 0.000 2.083 87 L HA -0.071 4.272 4.340 0.005 0.000 0.209 87 L C 2.098 179.037 176.870 0.115 0.000 1.083 87 L CA 1.806 56.674 54.840 0.047 0.000 0.752 87 L CB -0.794 41.252 42.059 -0.022 0.000 0.899 87 L HN 0.656 nan 8.230 nan 0.000 0.433 88 K N -0.002 120.425 120.400 0.046 0.000 2.020 88 K HA -0.231 4.092 4.320 0.005 0.000 0.212 88 K C 2.078 178.720 176.600 0.071 0.000 1.050 88 K CA 1.953 58.271 56.287 0.052 0.000 0.929 88 K CB -0.226 32.281 32.500 0.012 0.000 0.714 88 K HN 0.257 nan 8.250 nan 0.000 0.443 89 K N -0.540 119.902 120.400 0.069 0.000 2.044 89 K HA -0.193 4.131 4.320 0.005 0.000 0.210 89 K C 2.186 178.862 176.600 0.125 0.000 1.049 89 K CA 1.953 58.288 56.287 0.079 0.000 0.927 89 K CB -0.417 32.126 32.500 0.072 0.000 0.713 89 K HN 0.231 nan 8.250 nan 0.000 0.443 90 F N 1.506 121.467 119.950 0.018 0.000 2.134 90 F HA -0.208 4.322 4.527 0.005 0.000 0.299 90 F C 2.301 178.137 175.800 0.060 0.000 1.097 90 F CA 1.344 59.370 58.000 0.043 0.000 1.264 90 F CB -0.044 38.995 39.000 0.065 0.000 1.001 90 F HN -0.048 nan 8.300 nan 0.000 0.479 91 M N 0.103 119.730 119.600 0.044 0.000 2.080 91 M HA -0.256 4.227 4.480 0.005 0.000 0.260 91 M C 1.736 177.996 176.300 -0.066 0.000 1.068 91 M CA 1.904 57.184 55.300 -0.033 0.000 1.109 91 M CB -0.582 32.060 32.600 0.070 0.000 1.342 91 M HN 0.069 nan 8.290 nan 0.000 0.405 92 D N 0.481 120.872 120.400 -0.016 0.000 2.117 92 D HA -0.099 4.544 4.640 0.005 0.000 0.197 92 D C 1.966 178.237 176.300 -0.047 0.000 0.987 92 D CA 1.700 55.692 54.000 -0.014 0.000 0.829 92 D CB -0.262 40.547 40.800 0.014 0.000 0.961 92 D HN 0.361 nan 8.370 nan 0.000 0.460 93 A N 0.214 122.993 122.820 -0.068 0.000 2.067 93 A HA -0.058 4.265 4.320 0.005 0.000 0.219 93 A C 2.086 179.579 177.584 -0.152 0.000 1.158 93 A CA 1.106 53.095 52.037 -0.081 0.000 0.661 93 A CB -0.073 18.902 19.000 -0.042 0.000 0.801 93 A HN 0.117 nan 8.150 nan 0.000 0.452 94 S N -0.542 114.997 115.700 -0.269 0.000 2.597 94 S HA 0.398 4.871 4.470 0.005 0.000 0.224 94 S C 1.670 176.181 174.600 -0.149 0.000 0.955 94 S CA 0.321 58.352 58.200 -0.282 0.000 0.933 94 S CB 0.272 63.155 63.200 -0.528 0.000 0.788 94 S HN 0.703 nan 8.310 nan 0.000 0.488 95 A N 1.258 124.019 122.820 -0.099 0.000 1.968 95 A HA 0.064 4.387 4.320 0.005 0.000 0.217 95 A C 1.823 179.381 177.584 -0.043 0.000 1.169 95 A CA 1.005 53.007 52.037 -0.058 0.000 0.638 95 A CB -0.338 18.641 19.000 -0.035 0.000 0.812 95 A HN 0.408 nan 8.150 nan 0.000 0.446 96 L N -1.000 120.199 121.223 -0.040 0.000 2.109 96 L HA -0.029 4.314 4.340 0.005 0.000 0.207 96 L C 2.623 179.475 176.870 -0.029 0.000 1.086 96 L CA 2.367 57.190 54.840 -0.028 0.000 0.760 96 L CB -0.782 41.265 42.059 -0.021 0.000 0.910 96 L HN 0.469 nan 8.230 nan 0.000 0.437 97 T N -1.858 112.673 114.554 -0.037 0.000 3.023 97 T HA 0.411 4.764 4.350 0.005 0.000 0.249 97 T C 0.785 175.465 174.700 -0.034 0.000 1.050 97 T CA 0.615 62.696 62.100 -0.032 0.000 1.088 97 T CB -0.158 68.692 68.868 -0.030 0.000 0.946 97 T HN 0.472 nan 8.240 nan 0.000 0.480 98 G N 1.136 109.906 108.800 -0.050 0.000 2.716 98 G HA2 -0.122 3.841 3.960 0.005 0.000 0.686 98 G HA3 -0.122 3.841 3.960 0.005 0.000 0.686 98 G C -0.589 174.282 174.900 -0.049 0.000 1.337 98 G CA -0.488 44.586 45.100 -0.044 0.000 0.829 98 G HN 0.576 nan 8.290 nan 0.000 0.599 99 I N 2.883 123.432 120.570 -0.035 0.000 2.556 99 I HA 0.192 4.365 4.170 0.005 0.000 0.284 99 I C -1.402 174.738 176.117 0.038 0.000 1.114 99 I CA -1.500 59.804 61.300 0.007 0.000 1.418 99 I CB 0.875 38.934 38.000 0.099 0.000 1.394 99 I HN 0.276 nan 8.210 nan 0.000 0.552 100 P HA -0.040 nan 4.420 nan 0.000 0.267 100 P C 0.537 177.855 177.300 0.030 0.000 1.200 100 P CA -0.343 62.771 63.100 0.024 0.000 0.772 100 P CB 0.660 32.368 31.700 0.013 0.000 0.855 101 L N 6.207 127.452 121.223 0.036 0.000 2.013 101 L HA -0.109 4.234 4.340 0.005 0.000 0.212 101 L C -0.936 175.942 176.870 0.014 0.000 1.073 101 L CA 2.562 57.439 54.840 0.061 0.000 0.753 101 L CB -2.084 40.014 42.059 0.065 0.000 0.890 101 L HN 0.393 nan 8.230 nan 0.000 0.432 102 P HA -0.177 nan 4.420 nan 0.000 0.218 102 P C 1.901 179.145 177.300 -0.093 0.000 1.148 102 P CA 1.187 64.242 63.100 -0.074 0.000 0.822 102 P CB -0.070 31.587 31.700 -0.070 0.000 0.784 103 L N -1.019 120.140 121.223 -0.107 0.000 2.131 103 L HA -0.021 4.322 4.340 0.005 0.000 0.206 103 L C 2.193 178.908 176.870 -0.258 0.000 1.087 103 L CA 1.407 56.092 54.840 -0.257 0.000 0.767 103 L CB -1.079 40.830 42.059 -0.251 0.000 0.917 103 L HN -0.153 nan 8.230 nan 0.000 0.441 104 I N -0.319 120.236 120.570 -0.026 0.000 2.163 104 I HA -0.374 3.800 4.170 0.005 0.000 0.243 104 I C 2.557 178.766 176.117 0.154 0.000 1.085 104 I CA 1.794 63.177 61.300 0.138 0.000 1.347 104 I CB -0.442 37.704 38.000 0.245 0.000 1.044 104 I HN 0.304 nan 8.210 nan 0.000 0.408 105 K N 0.516 120.979 120.400 0.104 0.000 2.057 105 K HA -0.216 4.107 4.320 0.005 0.000 0.207 105 K C 2.386 179.089 176.600 0.173 0.000 1.049 105 K CA 1.830 58.184 56.287 0.111 0.000 0.931 105 K CB -0.125 32.280 32.500 -0.159 0.000 0.714 105 K HN 0.137 nan 8.250 nan 0.000 0.440 106 S N -0.452 115.274 115.700 0.043 0.000 2.359 106 S HA -0.173 4.301 4.470 0.005 0.000 0.224 106 S C 1.934 176.669 174.600 0.224 0.000 1.035 106 S CA 1.168 59.408 58.200 0.068 0.000 1.018 106 S CB -0.386 62.781 63.200 -0.054 0.000 0.876 106 S HN 0.388 nan 8.310 nan 0.000 0.448 107 Y N 1.131 121.486 120.300 0.091 0.000 2.181 107 Y HA 0.009 4.563 4.550 0.005 0.000 0.288 107 Y C 2.310 178.250 175.900 0.067 0.000 1.146 107 Y CA 0.562 58.702 58.100 0.066 0.000 1.164 107 Y CB -1.308 37.193 38.460 0.067 0.000 0.982 107 Y HN 0.298 nan 8.280 nan 0.000 0.515 108 L N -0.660 120.719 121.223 0.261 0.000 2.012 108 L HA -0.224 4.119 4.340 0.005 0.000 0.210 108 L C 2.304 179.241 176.870 0.112 0.000 1.073 108 L CA 1.574 56.509 54.840 0.157 0.000 0.748 108 L CB -1.254 40.847 42.059 0.071 0.000 0.891 108 L HN 0.169 nan 8.230 nan 0.000 0.431 109 F N -0.021 119.873 119.950 -0.093 0.000 2.091 109 F HA -0.331 4.200 4.527 0.005 0.000 0.299 109 F C 2.537 178.203 175.800 -0.224 0.000 1.103 109 F CA 2.081 59.806 58.000 -0.459 0.000 1.228 109 F CB -0.088 38.631 39.000 -0.469 0.000 0.984 109 F HN 0.229 nan 8.300 nan 0.000 0.477 110 Q N 0.086 119.897 119.800 0.019 0.000 2.079 110 Q HA -0.188 4.155 4.340 0.005 0.000 0.200 110 Q C 2.295 178.249 176.000 -0.077 0.000 0.974 110 Q CA 1.773 57.558 55.803 -0.030 0.000 0.840 110 Q CB -0.263 28.523 28.738 0.080 0.000 0.898 110 Q HN 0.493 nan 8.270 nan 0.000 0.430 111 L N 0.259 121.455 121.223 -0.045 0.000 2.093 111 L HA -0.185 4.158 4.340 0.005 0.000 0.208 111 L C 2.236 179.050 176.870 -0.092 0.000 1.085 111 L CA 0.773 55.583 54.840 -0.050 0.000 0.755 111 L CB -0.334 41.710 42.059 -0.025 0.000 0.904 111 L HN 0.251 nan 8.230 nan 0.000 0.435 112 L N -0.774 120.362 121.223 -0.146 0.000 2.083 112 L HA -0.227 4.117 4.340 0.005 0.000 0.209 112 L C 2.706 179.430 176.870 -0.243 0.000 1.083 112 L CA 1.227 55.957 54.840 -0.184 0.000 0.752 112 L CB -0.420 41.502 42.059 -0.227 0.000 0.899 112 L HN 0.341 nan 8.230 nan 0.000 0.433 113 Q N -0.426 119.185 119.800 -0.315 0.000 2.050 113 Q HA -0.151 4.192 4.340 0.005 0.000 0.202 113 Q C 2.333 178.179 176.000 -0.257 0.000 0.980 113 Q CA 1.486 57.140 55.803 -0.248 0.000 0.840 113 Q CB -0.448 28.176 28.738 -0.190 0.000 0.898 113 Q HN 0.606 nan 8.270 nan 0.000 0.424 114 G N 1.077 109.741 108.800 -0.226 0.000 2.446 114 G HA2 -0.235 3.728 3.960 0.005 0.000 0.217 114 G HA3 -0.235 3.728 3.960 0.005 0.000 0.217 114 G C 1.421 176.171 174.900 -0.250 0.000 1.168 114 G CA 0.591 45.499 45.100 -0.320 0.000 0.771 114 G HN 0.159 nan 8.290 nan 0.000 0.551 115 L N 0.624 121.738 121.223 -0.181 0.000 2.046 115 L HA -0.064 4.279 4.340 0.005 0.000 0.208 115 L C 3.455 180.064 176.870 -0.437 0.000 1.077 115 L CA 1.008 55.657 54.840 -0.318 0.000 0.747 115 L CB -0.473 41.410 42.059 -0.295 0.000 0.896 115 L HN 0.321 nan 8.230 nan 0.000 0.432 116 A N -0.166 122.516 122.820 -0.230 0.000 1.908 116 A HA -0.292 4.031 4.320 0.005 0.000 0.218 116 A C 2.176 179.717 177.584 -0.071 0.000 1.181 116 A CA 1.735 53.708 52.037 -0.107 0.000 0.627 116 A CB -0.868 18.085 19.000 -0.077 0.000 0.818 116 A HN 0.416 nan 8.150 nan 0.000 0.445 117 F N 0.249 120.035 119.950 -0.272 0.000 2.051 117 F HA -0.253 4.277 4.527 0.005 0.000 0.296 117 F C 2.586 178.344 175.800 -0.070 0.000 1.122 117 F CA 2.014 59.887 58.000 -0.212 0.000 1.201 117 F CB -0.563 38.137 39.000 -0.499 0.000 0.978 117 F HN 0.305 nan 8.300 nan 0.000 0.472 118 C N 0.238 119.467 119.300 -0.119 0.000 2.413 118 C HA -0.240 4.223 4.460 0.005 0.000 0.276 118 C C 2.647 177.671 174.990 0.055 0.000 1.236 118 C CA 1.718 60.651 59.018 -0.141 0.000 1.735 118 C CB -1.841 25.738 27.740 -0.268 0.000 2.031 118 C HN 0.559 nan 8.230 nan 0.000 0.474 119 H N 0.619 119.703 119.070 0.025 0.000 2.421 119 H HA -0.121 4.438 4.556 0.005 0.000 0.298 119 H C 2.450 177.746 175.328 -0.055 0.000 1.087 119 H CA 1.399 57.469 56.048 0.036 0.000 1.330 119 H CB -0.064 29.737 29.762 0.064 0.000 1.388 119 H HN 0.618 nan 8.280 nan 0.000 0.526 120 S N 0.333 116.007 115.700 -0.042 0.000 2.447 120 S HA -0.159 4.314 4.470 0.005 0.000 0.233 120 S C 1.183 175.554 174.600 -0.382 0.000 1.006 120 S CA 1.048 59.115 58.200 -0.222 0.000 0.957 120 S CB -0.307 62.697 63.200 -0.327 0.000 0.773 120 S HN 0.540 nan 8.310 nan 0.000 0.507 121 H N 1.331 120.276 119.070 -0.207 0.000 2.519 121 H HA 0.422 4.981 4.556 0.005 0.000 0.289 121 H C 0.136 175.424 175.328 -0.066 0.000 1.040 121 H CA -0.279 55.661 56.048 -0.179 0.000 1.165 121 H CB 0.212 29.795 29.762 -0.298 0.000 1.462 121 H HN 0.060 nan 8.280 nan 0.000 0.555 122 R N -0.672 119.860 120.500 0.054 0.000 3.641 122 R HA -0.128 4.216 4.340 0.005 0.000 0.286 122 R C -1.059 175.313 176.300 0.119 0.000 1.153 122 R CA 0.233 56.377 56.100 0.073 0.000 0.775 122 R CB -2.964 27.360 30.300 0.040 0.000 1.215 122 R HN 0.155 nan 8.270 nan 0.000 0.474 123 V N 2.168 122.192 119.914 0.183 0.000 2.417 123 V HA 0.524 4.647 4.120 0.005 0.000 0.291 123 V C 0.820 177.191 176.094 0.462 0.000 1.024 123 V CA -0.810 61.644 62.300 0.257 0.000 0.861 123 V CB 1.950 33.897 31.823 0.205 0.000 0.985 123 V HN 0.225 nan 8.190 nan 0.000 0.436 124 L N 1.746 123.212 121.223 0.404 0.000 2.330 124 L HA 0.640 4.984 4.340 0.005 0.000 0.271 124 L C 1.044 178.045 176.870 0.218 0.000 1.013 124 L CA -0.760 54.335 54.840 0.425 0.000 0.816 124 L CB 1.069 43.284 42.059 0.260 0.000 1.287 124 L HN 0.565 nan 8.230 nan 0.000 0.435 125 H N 0.975 119.900 119.070 -0.242 0.000 2.317 125 H HA 0.012 4.571 4.556 0.005 0.000 0.304 125 H C 1.715 176.898 175.328 -0.243 0.000 1.067 125 H CA 1.862 57.437 56.048 -0.787 0.000 1.352 125 H CB 0.383 29.523 29.762 -1.036 0.000 1.398 125 H HN 0.789 nan 8.280 nan 0.000 0.510 126 R N -0.334 120.243 120.500 0.129 0.000 3.415 126 R HA -0.190 4.153 4.340 0.005 0.000 0.433 126 R C -0.910 175.465 176.300 0.125 0.000 0.524 126 R CA 1.721 57.906 56.100 0.141 0.000 1.484 126 R CB -1.907 28.495 30.300 0.171 0.000 2.053 126 R HN 0.543 nan 8.270 nan 0.000 0.346 127 D N 0.615 121.157 120.400 0.237 0.000 2.992 127 D HA 0.320 4.963 4.640 0.005 0.000 0.372 127 D C -0.277 176.045 176.300 0.036 0.000 1.374 127 D CA -0.244 53.849 54.000 0.155 0.000 0.769 127 D CB 0.120 40.995 40.800 0.125 0.000 1.215 127 D HN 0.227 nan 8.370 nan 0.000 0.473 128 L N 1.778 122.884 121.223 -0.196 0.000 2.453 128 L HA 0.255 4.598 4.340 0.005 0.000 0.272 128 L C 0.596 177.266 176.870 -0.333 0.000 1.182 128 L CA 0.535 55.109 54.840 -0.444 0.000 0.858 128 L CB 0.424 42.245 42.059 -0.397 0.000 1.120 128 L HN 0.193 nan 8.230 nan 0.000 0.474 129 K N 2.002 122.145 120.400 -0.427 0.000 2.625 129 K HA 0.349 4.672 4.320 0.005 0.000 0.284 129 K C -2.843 173.498 176.600 -0.432 0.000 0.984 129 K CA -1.549 54.340 56.287 -0.664 0.000 0.865 129 K CB 1.363 33.580 32.500 -0.472 0.000 1.468 129 K HN -0.049 nan 8.250 nan 0.000 0.407 130 P HA -0.194 nan 4.420 nan 0.000 0.217 130 P C 1.027 178.244 177.300 -0.138 0.000 1.148 130 P CA 1.326 64.315 63.100 -0.186 0.000 0.828 130 P CB 0.188 31.843 31.700 -0.075 0.000 0.783 131 Q N -0.714 119.001 119.800 -0.142 0.000 2.226 131 Q HA -0.110 4.234 4.340 0.005 0.000 0.204 131 Q C 1.173 177.101 176.000 -0.119 0.000 0.975 131 Q CA 1.155 56.891 55.803 -0.112 0.000 0.866 131 Q CB -0.423 28.248 28.738 -0.111 0.000 0.915 131 Q HN 0.584 nan 8.270 nan 0.000 0.440 132 N N -0.796 117.823 118.700 -0.136 0.000 2.275 132 N HA 0.145 4.889 4.740 0.005 0.000 0.236 132 N C -0.552 174.888 175.510 -0.117 0.000 1.154 132 N CA -0.146 52.838 53.050 -0.110 0.000 0.866 132 N CB 0.455 38.911 38.487 -0.052 0.000 1.093 132 N HN 0.027 nan 8.380 nan 0.000 0.515 133 L N 1.710 122.846 121.223 -0.145 0.000 2.287 133 L HA 0.509 4.853 4.340 0.005 0.000 0.287 133 L C -0.506 176.262 176.870 -0.170 0.000 1.022 133 L CA -0.690 54.056 54.840 -0.156 0.000 0.814 133 L CB 1.708 43.662 42.059 -0.176 0.000 1.217 133 L HN 0.037 nan 8.230 nan 0.000 0.420 134 L N 5.211 126.329 121.223 -0.176 0.000 2.334 134 L HA 0.658 5.001 4.340 0.005 0.000 0.276 134 L C -0.195 176.537 176.870 -0.231 0.000 1.014 134 L CA -0.738 53.987 54.840 -0.192 0.000 0.815 134 L CB 2.084 44.034 42.059 -0.182 0.000 1.268 134 L HN 0.560 nan 8.230 nan 0.000 0.428 135 I N -0.285 120.142 120.570 -0.238 0.000 2.846 135 I HA 0.670 4.843 4.170 0.005 0.000 0.307 135 I C -0.923 175.096 176.117 -0.163 0.000 1.053 135 I CA -0.678 60.464 61.300 -0.264 0.000 1.050 135 I CB 2.157 39.925 38.000 -0.387 0.000 1.239 135 I HN 0.629 nan 8.210 nan 0.000 0.439 136 N N 0.592 119.221 118.700 -0.118 0.000 2.966 136 N HA 0.358 5.101 4.740 0.005 0.000 0.314 136 N C 0.464 175.937 175.510 -0.061 0.000 1.397 136 N CA -0.155 52.858 53.050 -0.062 0.000 0.776 136 N CB 0.634 39.106 38.487 -0.025 0.000 1.576 136 N HN 0.725 nan 8.380 nan 0.000 0.592 137 T N -3.496 111.029 114.554 -0.048 0.000 3.072 137 T HA 0.032 4.386 4.350 0.005 0.000 0.266 137 T C 0.488 175.177 174.700 -0.019 0.000 1.127 137 T CA 0.721 62.796 62.100 -0.042 0.000 1.107 137 T CB -0.256 68.583 68.868 -0.049 0.000 0.910 137 T HN 0.476 nan 8.240 nan 0.000 0.513 138 E N 1.204 121.396 120.200 -0.013 0.000 2.502 138 E HA 0.218 4.571 4.350 0.005 0.000 0.194 138 E C 1.718 178.325 176.600 0.011 0.000 1.062 138 E CA 0.550 56.949 56.400 -0.002 0.000 0.867 138 E CB -0.317 29.381 29.700 -0.003 0.000 0.888 138 E HN 0.734 nan 8.360 nan 0.000 0.510 139 G N 0.892 109.707 108.800 0.025 0.000 2.157 139 G HA2 -0.273 3.690 3.960 0.005 0.000 0.248 139 G HA3 -0.273 3.690 3.960 0.005 0.000 0.248 139 G C 0.488 175.478 174.900 0.150 0.000 0.979 139 G CA 0.196 45.341 45.100 0.075 0.000 0.650 139 G HN 0.543 nan 8.290 nan 0.000 0.529 140 A N -0.475 122.385 122.820 0.068 0.000 2.302 140 A HA 0.855 5.178 4.320 0.005 0.000 0.285 140 A C 0.013 177.562 177.584 -0.059 0.000 1.105 140 A CA 0.136 52.192 52.037 0.032 0.000 0.816 140 A CB 1.021 20.013 19.000 -0.014 0.000 1.067 140 A HN 1.428 nan 8.150 nan 0.000 0.489 141 I N 0.145 120.647 120.570 -0.114 0.000 2.686 141 I HA 0.531 4.705 4.170 0.005 0.000 0.295 141 I C -0.973 175.058 176.117 -0.144 0.000 1.114 141 I CA -0.550 60.583 61.300 -0.278 0.000 1.038 141 I CB 1.838 39.497 38.000 -0.568 0.000 1.238 141 I HN 0.688 nan 8.210 nan 0.000 0.420 142 K N 7.165 127.482 120.400 -0.138 0.000 2.422 142 K HA 0.526 4.849 4.320 0.005 0.000 0.251 142 K C -1.529 175.051 176.600 -0.034 0.000 0.933 142 K CA -0.823 55.427 56.287 -0.061 0.000 0.798 142 K CB 2.560 35.030 32.500 -0.050 0.000 1.238 142 K HN 0.480 nan 8.250 nan 0.000 0.428 143 L N 2.258 123.513 121.223 0.053 0.000 2.360 143 L HA 0.414 4.757 4.340 0.005 0.000 0.276 143 L C 0.117 177.101 176.870 0.191 0.000 1.121 143 L CA -0.120 54.819 54.840 0.164 0.000 0.845 143 L CB 0.981 43.290 42.059 0.418 0.000 1.143 143 L HN 0.733 nan 8.230 nan 0.000 0.452 144 A N 1.501 124.412 122.820 0.152 0.000 2.435 144 A HA 0.611 4.935 4.320 0.005 0.000 0.296 144 A C -0.075 177.561 177.584 0.087 0.000 1.147 144 A CA -0.479 51.579 52.037 0.035 0.000 0.775 144 A CB 1.035 19.970 19.000 -0.108 0.000 1.340 144 A HN 0.815 nan 8.150 nan 0.000 0.427 145 D N -1.338 118.991 120.400 -0.119 0.000 2.911 145 D HA -0.185 4.458 4.640 0.005 0.000 0.227 145 D C -0.170 175.962 176.300 -0.280 0.000 1.164 145 D CA 1.487 55.410 54.000 -0.128 0.000 0.782 145 D CB -1.605 39.161 40.800 -0.058 0.000 1.094 145 D HN 0.485 nan 8.370 nan 0.000 0.425 166 L N 2.854 124.063 121.223 -0.024 0.000 2.640 166 L HA 0.258 4.601 4.340 0.005 0.000 0.230 166 L C 1.517 178.511 176.870 0.206 0.000 1.123 166 L CA -0.347 54.551 54.840 0.098 0.000 0.900 166 L CB -0.025 42.089 42.059 0.091 0.000 1.146 166 L HN 0.632 nan 8.230 nan 0.000 0.484 167 W N -0.176 121.046 121.300 -0.130 0.000 2.421 167 W HA -0.146 4.518 4.660 0.005 0.000 0.270 167 W C 1.459 177.711 176.519 -0.445 0.000 1.233 167 W CA 0.554 57.675 57.345 -0.373 0.000 1.226 167 W CB -0.782 28.253 29.460 -0.708 0.000 1.121 167 W HN 0.218 nan 8.180 nan 0.000 0.579 168 Y N -1.075 119.448 120.300 0.372 0.000 2.531 168 Y HA 0.287 4.840 4.550 0.005 0.000 0.249 168 Y C 1.119 177.229 175.900 0.350 0.000 1.168 168 Y CA -0.859 57.450 58.100 0.348 0.000 1.226 168 Y CB -0.440 38.148 38.460 0.214 0.000 1.177 168 Y HN -0.351 nan 8.280 nan 0.000 0.527 169 R N 1.883 122.563 120.500 0.301 0.000 2.389 169 R HA 0.528 4.872 4.340 0.005 0.000 0.295 169 R C 0.234 176.453 176.300 -0.135 0.000 1.075 169 R CA -0.125 56.030 56.100 0.092 0.000 1.005 169 R CB 0.403 30.712 30.300 0.016 0.000 0.987 169 R HN 0.244 nan 8.270 nan 0.000 0.452 170 A N 6.372 128.970 122.820 -0.370 0.000 2.445 170 A HA 0.212 4.536 4.320 0.005 0.000 0.242 170 A C -1.583 175.614 177.584 -0.646 0.000 1.075 170 A CA -1.260 50.217 52.037 -0.934 0.000 0.777 170 A CB 0.134 18.828 19.000 -0.510 0.000 1.013 170 A HN 0.749 nan 8.150 nan 0.000 0.493 171 P HA -0.199 nan 4.420 nan 0.000 0.218 171 P C 1.084 178.463 177.300 0.132 0.000 1.149 171 P CA 1.554 64.548 63.100 -0.177 0.000 0.817 171 P CB 0.024 31.766 31.700 0.070 0.000 0.785 172 E N 0.609 120.925 120.200 0.193 0.000 2.153 172 E HA -0.143 4.210 4.350 0.005 0.000 0.194 172 E C 2.098 178.772 176.600 0.123 0.000 0.988 172 E CA 1.004 57.597 56.400 0.321 0.000 0.811 172 E CB -1.154 28.776 29.700 0.383 0.000 0.746 172 E HN 0.303 nan 8.360 nan 0.000 0.466 173 I N 0.987 121.527 120.570 -0.051 0.000 2.233 173 I HA -0.215 3.958 4.170 0.005 0.000 0.243 173 I C 2.654 178.754 176.117 -0.029 0.000 1.093 173 I CA 0.807 62.044 61.300 -0.104 0.000 1.380 173 I CB -0.264 37.554 38.000 -0.304 0.000 1.067 173 I HN 0.027 nan 8.210 nan 0.000 0.413 174 L N 0.296 121.492 121.223 -0.044 0.000 2.191 174 L HA -0.164 4.179 4.340 0.005 0.000 0.212 174 L C 2.085 178.974 176.870 0.032 0.000 1.103 174 L CA 1.078 55.899 54.840 -0.031 0.000 0.769 174 L CB -0.340 41.669 42.059 -0.084 0.000 0.908 174 L HN 0.286 nan 8.230 nan 0.000 0.438 175 L N -0.419 120.860 121.223 0.095 0.000 2.612 175 L HA 0.185 4.528 4.340 0.005 0.000 0.230 175 L C 1.296 178.234 176.870 0.113 0.000 1.140 175 L CA 0.437 55.365 54.840 0.147 0.000 0.896 175 L CB -0.191 41.976 42.059 0.180 0.000 1.065 175 L HN 0.448 nan 8.230 nan 0.000 0.447 176 G N -0.594 108.259 108.800 0.088 0.000 2.141 176 G HA2 -0.293 3.671 3.960 0.005 0.000 0.231 176 G HA3 -0.293 3.671 3.960 0.005 0.000 0.231 176 G C 0.276 175.229 174.900 0.088 0.000 0.984 176 G CA -0.045 45.100 45.100 0.074 0.000 0.660 176 G HN 0.335 nan 8.290 nan 0.000 0.525 177 C N 1.327 120.707 119.300 0.132 0.000 2.627 177 C HA 0.581 5.044 4.460 0.005 0.000 0.404 177 C C 1.675 176.762 174.990 0.161 0.000 1.340 177 C CA 0.047 59.167 59.018 0.170 0.000 1.758 177 C CB 0.160 28.049 27.740 0.248 0.000 2.501 177 C HN 0.378 nan 8.230 nan 0.000 0.588 178 K N 4.018 124.379 120.400 -0.066 0.000 2.353 178 K HA 0.095 4.418 4.320 0.005 0.000 0.195 178 K C -0.205 175.966 176.600 -0.716 0.000 1.031 178 K CA 0.743 56.810 56.287 -0.367 0.000 1.079 178 K CB 0.165 32.328 32.500 -0.561 0.000 0.857 178 K HN 0.861 nan 8.250 nan 0.000 0.535 179 Y N 0.937 121.201 120.300 -0.059 0.000 2.722 179 Y HA 0.143 4.696 4.550 0.006 0.000 0.314 179 Y C 0.117 175.970 175.900 -0.078 0.000 1.008 179 Y CA -1.613 56.409 58.100 -0.130 0.000 1.294 179 Y CB -0.388 38.046 38.460 -0.043 0.000 1.231 179 Y HN -0.043 nan 8.280 nan 0.000 0.558 180 Y N -0.653 119.713 120.300 0.110 0.000 2.296 180 Y HA 0.550 5.103 4.550 0.005 0.000 0.343 180 Y C 0.644 176.591 175.900 0.078 0.000 1.292 180 Y CA -1.299 56.860 58.100 0.098 0.000 1.490 180 Y CB 0.258 38.760 38.460 0.069 0.000 1.359 180 Y HN 0.096 nan 8.280 nan 0.000 0.599 181 S N -1.339 114.550 115.700 0.316 0.000 2.798 181 S HA 0.290 4.763 4.470 0.005 0.000 0.312 181 S C 1.019 175.690 174.600 0.118 0.000 1.122 181 S CA -0.240 58.053 58.200 0.156 0.000 0.949 181 S CB 0.782 64.043 63.200 0.101 0.000 1.235 181 S HN 0.993 nan 8.310 nan 0.000 0.552 182 T N -1.579 112.939 114.554 -0.060 0.000 2.802 182 T HA -0.156 4.198 4.350 0.005 0.000 0.269 182 T C 1.930 176.540 174.700 -0.150 0.000 1.062 182 T CA 1.487 63.373 62.100 -0.357 0.000 1.133 182 T CB -1.208 67.178 68.868 -0.803 0.000 0.852 182 T HN 1.010 nan 8.240 nan 0.000 0.485 183 A N 1.833 124.657 122.820 0.007 0.000 2.024 183 A HA 0.042 4.365 4.320 0.005 0.000 0.220 183 A C 2.740 180.415 177.584 0.152 0.000 1.164 183 A CA 1.794 53.890 52.037 0.099 0.000 0.643 183 A CB -1.159 17.901 19.000 0.099 0.000 0.806 183 A HN 0.924 nan 8.150 nan 0.000 0.451 184 V N -1.789 118.197 119.914 0.120 0.000 2.392 184 V HA -0.245 3.878 4.120 0.005 0.000 0.249 184 V C 1.693 177.898 176.094 0.186 0.000 1.059 184 V CA 2.501 64.857 62.300 0.092 0.000 1.051 184 V CB -0.846 30.934 31.823 -0.071 0.000 0.658 184 V HN 0.422 nan 8.190 nan 0.000 0.455 185 D N 0.503 121.028 120.400 0.208 0.000 2.149 185 D HA -0.030 4.613 4.640 0.005 0.000 0.201 185 D C 2.225 178.668 176.300 0.239 0.000 0.972 185 D CA 1.340 55.480 54.000 0.234 0.000 0.835 185 D CB -0.107 40.908 40.800 0.358 0.000 0.966 185 D HN 0.425 nan 8.370 nan 0.000 0.476 186 I N 0.475 121.205 120.570 0.268 0.000 2.226 186 I HA -0.217 3.957 4.170 0.005 0.000 0.245 186 I C 2.379 178.629 176.117 0.223 0.000 1.100 186 I CA 0.716 62.150 61.300 0.222 0.000 1.374 186 I CB -1.047 37.078 38.000 0.209 0.000 1.057 186 I HN 0.268 nan 8.210 nan 0.000 0.413 187 W N 2.248 123.604 121.300 0.093 0.000 2.333 187 W HA -0.256 4.406 4.660 0.005 0.000 0.316 187 W C 2.611 179.215 176.519 0.141 0.000 1.215 187 W CA 2.104 59.509 57.345 0.100 0.000 1.278 187 W CB -0.433 29.075 29.460 0.080 0.000 1.154 187 W HN 0.108 nan 8.180 nan 0.000 0.486 188 S N 1.205 117.163 115.700 0.431 0.000 2.359 188 S HA -0.245 4.228 4.470 0.005 0.000 0.224 188 S C 1.708 176.416 174.600 0.179 0.000 1.035 188 S CA 1.622 60.032 58.200 0.350 0.000 1.018 188 S CB -0.957 62.388 63.200 0.241 0.000 0.876 188 S HN 0.237 nan 8.310 nan 0.000 0.448 189 L N 2.121 123.412 121.223 0.114 0.000 2.083 189 L HA 0.036 4.380 4.340 0.005 0.000 0.209 189 L C 2.276 179.209 176.870 0.105 0.000 1.083 189 L CA 1.821 56.708 54.840 0.078 0.000 0.752 189 L CB -1.385 40.714 42.059 0.066 0.000 0.899 189 L HN 0.316 nan 8.230 nan 0.000 0.433 190 G N -1.351 107.479 108.800 0.050 0.000 2.440 190 G HA2 -0.287 3.676 3.960 0.005 0.000 0.218 190 G HA3 -0.287 3.676 3.960 0.005 0.000 0.218 190 G C 1.627 176.493 174.900 -0.056 0.000 1.154 190 G CA 1.048 46.145 45.100 -0.005 0.000 0.767 190 G HN 0.526 nan 8.290 nan 0.000 0.552 191 C N 0.296 119.550 119.300 -0.078 0.000 2.429 191 C HA 0.035 4.498 4.460 0.005 0.000 0.277 191 C C 2.848 177.920 174.990 0.135 0.000 1.262 191 C CA 0.528 59.538 59.018 -0.015 0.000 1.733 191 C CB -0.976 26.877 27.740 0.188 0.000 2.010 191 C HN 0.477 nan 8.230 nan 0.000 0.483 192 I N -0.043 120.651 120.570 0.206 0.000 2.252 192 I HA -0.197 3.976 4.170 0.005 0.000 0.245 192 I C 2.381 178.620 176.117 0.203 0.000 1.102 192 I CA 1.592 62.999 61.300 0.179 0.000 1.385 192 I CB -0.588 37.443 38.000 0.052 0.000 1.064 192 I HN 0.357 nan 8.210 nan 0.000 0.414 193 F N 1.922 121.882 119.950 0.018 0.000 2.065 193 F HA -0.380 4.150 4.527 0.005 0.000 0.298 193 F C 2.609 178.391 175.800 -0.030 0.000 1.112 193 F CA 1.527 59.531 58.000 0.006 0.000 1.212 193 F CB -0.048 38.931 39.000 -0.035 0.000 0.975 193 F HN 0.065 nan 8.300 nan 0.000 0.476 194 A N -0.050 122.641 122.820 -0.216 0.000 1.908 194 A HA -0.306 4.018 4.320 0.005 0.000 0.218 194 A C 2.076 179.558 177.584 -0.171 0.000 1.181 194 A CA 2.012 53.846 52.037 -0.338 0.000 0.627 194 A CB -1.087 17.707 19.000 -0.343 0.000 0.818 194 A HN 0.656 nan 8.150 nan 0.000 0.445 195 E N -0.744 119.422 120.200 -0.057 0.000 2.077 195 E HA -0.178 4.175 4.350 0.005 0.000 0.193 195 E C 2.076 178.700 176.600 0.040 0.000 0.989 195 E CA 1.266 57.668 56.400 0.004 0.000 0.800 195 E CB -0.206 29.562 29.700 0.114 0.000 0.746 195 E HN 0.650 nan 8.360 nan 0.000 0.452 196 M N 0.019 119.678 119.600 0.099 0.000 2.108 196 M HA -0.184 4.299 4.480 0.005 0.000 0.261 196 M C 2.292 178.642 176.300 0.083 0.000 1.066 196 M CA 1.177 56.558 55.300 0.135 0.000 1.107 196 M CB -0.073 32.672 32.600 0.243 0.000 1.356 196 M HN 0.117 nan 8.290 nan 0.000 0.406 197 V N -0.000 119.934 119.914 0.034 0.000 2.307 197 V HA -0.216 3.907 4.120 0.005 0.000 0.245 197 V C 2.513 178.580 176.094 -0.045 0.000 1.045 197 V CA 2.328 64.618 62.300 -0.017 0.000 1.024 197 V CB -1.016 30.726 31.823 -0.135 0.000 0.651 197 V HN 0.636 nan 8.190 nan 0.000 0.449 198 T N -3.006 111.503 114.554 -0.075 0.000 3.057 198 T HA 0.038 4.391 4.350 0.005 0.000 0.254 198 T C 1.064 175.730 174.700 -0.057 0.000 1.094 198 T CA 0.243 62.295 62.100 -0.080 0.000 1.088 198 T CB -0.108 68.689 68.868 -0.119 0.000 0.934 198 T HN 0.494 nan 8.240 nan 0.000 0.497 199 R N -0.124 120.354 120.500 -0.036 0.000 3.770 199 R HA -0.128 4.215 4.340 0.005 0.000 0.305 199 R C 0.006 176.288 176.300 -0.030 0.000 1.184 199 R CA 0.659 56.747 56.100 -0.021 0.000 0.823 199 R CB -2.044 28.241 30.300 -0.024 0.000 1.285 199 R HN 0.533 nan 8.270 nan 0.000 0.499 200 R N 0.011 120.479 120.500 -0.054 0.000 2.651 200 R HA 0.612 4.955 4.340 0.005 0.000 0.278 200 R C -0.860 175.369 176.300 -0.119 0.000 1.010 200 R CA 0.003 56.053 56.100 -0.084 0.000 0.896 200 R CB 1.610 31.840 30.300 -0.117 0.000 1.211 200 R HN 0.183 nan 8.270 nan 0.000 0.456 201 A N 3.160 125.888 122.820 -0.153 0.000 2.531 201 A HA 0.037 4.361 4.320 0.005 0.000 0.236 201 A C 0.801 178.157 177.584 -0.380 0.000 1.062 201 A CA -0.174 51.720 52.037 -0.238 0.000 0.760 201 A CB 0.290 18.991 19.000 -0.500 0.000 0.995 201 A HN 0.752 nan 8.150 nan 0.000 0.501 202 L N 1.862 122.822 121.223 -0.438 0.000 2.044 202 L HA 0.187 4.531 4.340 0.005 0.000 0.205 202 L C 0.447 176.820 176.870 -0.827 0.000 1.075 202 L CA 1.779 56.192 54.840 -0.711 0.000 0.747 202 L CB -0.299 41.195 42.059 -0.942 0.000 0.903 202 L HN 0.635 nan 8.230 nan 0.000 0.435 203 F N 1.047 120.800 119.950 -0.329 0.000 2.660 203 F HA 0.361 4.891 4.527 0.005 0.000 0.352 203 F C -2.084 173.363 175.800 -0.588 0.000 1.257 203 F CA -1.694 56.107 58.000 -0.331 0.000 1.200 203 F CB 0.711 39.624 39.000 -0.144 0.000 1.473 203 F HN -0.000 nan 8.300 nan 0.000 0.561 204 P HA 0.142 nan 4.420 nan 0.000 0.231 204 P C 0.417 177.309 177.300 -0.680 0.000 1.811 204 P CA 0.242 62.413 63.100 -1.549 0.000 1.051 204 P CB 0.467 31.262 31.700 -1.507 0.000 1.951 205 G N 2.069 110.709 108.800 -0.266 0.000 2.444 205 G HA2 0.257 4.220 3.960 0.005 0.000 0.268 205 G HA3 0.257 4.220 3.960 0.005 0.000 0.268 205 G C 0.432 175.460 174.900 0.213 0.000 1.203 205 G CA -0.457 44.643 45.100 0.000 0.000 0.835 205 G HN 0.332 nan 8.290 nan 0.000 0.543 206 D N -1.358 119.111 120.400 0.114 0.000 2.431 206 D HA 0.101 4.744 4.640 0.005 0.000 0.213 206 D C 0.718 177.043 176.300 0.041 0.000 1.130 206 D CA 0.162 54.235 54.000 0.121 0.000 0.834 206 D CB 0.243 41.106 40.800 0.104 0.000 0.985 206 D HN 0.414 nan 8.370 nan 0.000 0.504 207 S N -1.451 114.250 115.700 0.001 0.000 2.607 207 S HA 0.337 4.810 4.470 0.005 0.000 0.273 207 S C 0.656 175.210 174.600 -0.077 0.000 1.148 207 S CA -0.725 57.451 58.200 -0.041 0.000 0.833 207 S CB 2.216 65.378 63.200 -0.064 0.000 1.130 207 S HN -0.127 nan 8.310 nan 0.000 0.470 208 E N -0.086 120.059 120.200 -0.092 0.000 2.058 208 E HA -0.131 4.222 4.350 0.005 0.000 0.194 208 E C 1.516 177.978 176.600 -0.230 0.000 0.997 208 E CA 1.385 57.711 56.400 -0.123 0.000 0.801 208 E CB -0.234 29.408 29.700 -0.096 0.000 0.746 208 E HN 0.599 nan 8.360 nan 0.000 0.450 209 I N 1.460 121.852 120.570 -0.296 0.000 2.353 209 I HA -0.196 3.978 4.170 0.005 0.000 0.248 209 I C 1.883 177.629 176.117 -0.619 0.000 1.119 209 I CA 1.325 62.285 61.300 -0.565 0.000 1.417 209 I CB -0.103 37.550 38.000 -0.579 0.000 1.078 209 I HN -0.016 nan 8.210 nan 0.000 0.421 210 D N -0.587 119.612 120.400 -0.334 0.000 2.117 210 D HA -0.279 4.365 4.640 0.005 0.000 0.197 210 D C 2.148 178.326 176.300 -0.203 0.000 0.987 210 D CA 1.264 55.136 54.000 -0.213 0.000 0.829 210 D CB -0.039 40.694 40.800 -0.111 0.000 0.961 210 D HN 0.298 nan 8.370 nan 0.000 0.460 211 Q N -0.176 119.513 119.800 -0.184 0.000 2.030 211 Q HA -0.125 4.218 4.340 0.005 0.000 0.204 211 Q C 2.083 177.919 176.000 -0.274 0.000 0.986 211 Q CA 1.329 57.038 55.803 -0.157 0.000 0.843 211 Q CB -0.744 27.946 28.738 -0.080 0.000 0.904 211 Q HN 0.409 nan 8.270 nan 0.000 0.420 212 L N -0.477 120.516 121.223 -0.383 0.000 2.042 212 L HA -0.097 4.246 4.340 0.005 0.000 0.210 212 L C 2.081 178.514 176.870 -0.727 0.000 1.076 212 L CA 1.806 56.292 54.840 -0.589 0.000 0.749 212 L CB -0.540 41.108 42.059 -0.686 0.000 0.893 212 L HN 0.404 nan 8.230 nan 0.000 0.432 213 F N -1.105 118.399 119.950 -0.744 0.000 2.325 213 F HA -0.124 4.406 4.527 0.006 0.000 0.299 213 F C 2.518 177.950 175.800 -0.613 0.000 1.090 213 F CA 0.100 57.689 58.000 -0.685 0.000 1.392 213 F CB -0.115 38.641 39.000 -0.407 0.000 1.053 213 F HN 0.037 nan 8.300 nan 0.000 0.521 214 R N 0.674 121.016 120.500 -0.264 0.000 2.081 214 R HA -0.165 4.178 4.340 0.005 0.000 0.235 214 R C 2.084 178.218 176.300 -0.277 0.000 1.131 214 R CA 1.431 57.392 56.100 -0.231 0.000 0.960 214 R CB -0.424 29.802 30.300 -0.122 0.000 0.856 214 R HN 0.318 nan 8.270 nan 0.000 0.436 215 I N -0.081 120.202 120.570 -0.477 0.000 2.179 215 I HA -0.296 3.877 4.170 0.005 0.000 0.242 215 I C 2.044 178.166 176.117 0.009 0.000 1.088 215 I CA 1.574 62.497 61.300 -0.628 0.000 1.357 215 I CB -0.344 37.394 38.000 -0.438 0.000 1.051 215 I HN 0.145 nan 8.210 nan 0.000 0.409 216 F N 0.663 120.562 119.950 -0.085 0.000 2.134 216 F HA -0.190 4.341 4.527 0.006 0.000 0.299 216 F C 2.727 178.478 175.800 -0.081 0.000 1.097 216 F CA 0.599 58.631 58.000 0.053 0.000 1.264 216 F CB -0.352 38.720 39.000 0.119 0.000 1.001 216 F HN -0.016 nan 8.300 nan 0.000 0.479 217 R N -0.304 120.049 120.500 -0.244 0.000 2.189 217 R HA -0.075 4.268 4.340 0.005 0.000 0.223 217 R C 1.824 178.044 176.300 -0.133 0.000 1.092 217 R CA 1.437 57.277 56.100 -0.432 0.000 0.989 217 R CB -0.448 29.401 30.300 -0.753 0.000 0.876 217 R HN 0.240 nan 8.270 nan 0.000 0.457 218 T N 0.537 115.072 114.554 -0.031 0.000 3.004 218 T HA 0.131 4.484 4.350 0.005 0.000 0.243 218 T C 1.637 176.329 174.700 -0.013 0.000 1.020 218 T CA 0.501 62.603 62.100 0.003 0.000 1.145 218 T CB 0.212 69.175 68.868 0.159 0.000 0.876 218 T HN 0.084 nan 8.240 nan 0.000 0.449 219 L N 0.641 121.904 121.223 0.067 0.000 2.607 219 L HA 0.386 4.729 4.340 0.005 0.000 0.228 219 L C 1.086 178.106 176.870 0.250 0.000 1.123 219 L CA -0.237 54.650 54.840 0.079 0.000 0.890 219 L CB -0.368 41.691 42.059 0.000 0.000 1.103 219 L HN 0.439 nan 8.230 nan 0.000 0.468 220 G N 0.316 109.266 108.800 0.250 0.000 2.719 220 G HA2 -0.193 3.771 3.960 0.005 0.000 0.686 220 G HA3 -0.193 3.771 3.960 0.005 0.000 0.686 220 G C -0.234 174.766 174.900 0.167 0.000 1.201 220 G CA -0.850 44.389 45.100 0.232 0.000 0.768 220 G HN -0.049 nan 8.290 nan 0.000 0.629 221 T N 4.957 119.529 114.554 0.029 0.000 2.829 221 T HA 0.434 4.787 4.350 0.005 0.000 0.293 221 T C -1.167 173.278 174.700 -0.425 0.000 0.970 221 T CA 0.351 62.206 62.100 -0.408 0.000 1.168 221 T CB 0.938 69.680 68.868 -0.210 0.000 0.911 221 T HN 0.650 nan 8.240 nan 0.000 0.535 222 P HA 0.329 nan 4.420 nan 0.000 0.274 222 P C -0.874 176.292 177.300 -0.224 0.000 1.237 222 P CA -0.379 62.403 63.100 -0.530 0.000 0.793 222 P CB 0.781 32.004 31.700 -0.794 0.000 0.977 223 D N -1.100 119.237 120.400 -0.104 0.000 2.652 223 D HA 0.150 4.793 4.640 0.005 0.000 0.285 223 D C 0.729 176.995 176.300 -0.056 0.000 1.173 223 D CA -0.588 53.365 54.000 -0.078 0.000 0.981 223 D CB 0.107 40.883 40.800 -0.042 0.000 1.440 223 D HN 0.102 nan 8.370 nan 0.000 0.485 224 E N -0.367 119.784 120.200 -0.082 0.000 2.204 224 E HA -0.059 4.294 4.350 0.005 0.000 0.195 224 E C 1.989 178.595 176.600 0.011 0.000 0.990 224 E CA 0.632 56.997 56.400 -0.059 0.000 0.821 224 E CB -0.125 29.526 29.700 -0.082 0.000 0.750 224 E HN 0.367 nan 8.360 nan 0.000 0.477 225 V N 1.247 121.172 119.914 0.019 0.000 2.237 225 V HA -0.229 3.894 4.120 0.005 0.000 0.245 225 V C 2.638 178.779 176.094 0.078 0.000 1.046 225 V CA 2.022 64.346 62.300 0.041 0.000 1.007 225 V CB -0.789 31.055 31.823 0.036 0.000 0.638 225 V HN 0.250 nan 8.190 nan 0.000 0.445 226 V N -4.734 115.245 119.914 0.109 0.000 2.951 226 V HA 0.048 4.171 4.120 0.005 0.000 0.255 226 V C 0.826 177.066 176.094 0.243 0.000 1.088 226 V CA 0.562 62.958 62.300 0.159 0.000 1.109 226 V CB -0.053 31.891 31.823 0.202 0.000 0.724 226 V HN 0.607 nan 8.190 nan 0.000 0.471 227 W N 2.554 123.856 121.300 0.004 0.000 2.330 227 W HA 0.602 5.265 4.660 0.005 0.000 0.286 227 W C -3.338 173.164 176.519 -0.029 0.000 1.019 227 W CA -3.395 53.955 57.345 0.009 0.000 1.485 227 W CB 0.812 30.270 29.460 -0.003 0.000 1.457 227 W HN 0.117 nan 8.180 nan 0.000 0.359 228 P HA 0.231 nan 4.420 nan 0.000 0.263 228 P C 0.897 178.227 177.300 0.051 0.000 1.195 228 P CA 2.229 65.390 63.100 0.102 0.000 0.762 228 P CB 0.771 32.531 31.700 0.099 0.000 0.799 229 G N 1.914 110.650 108.800 -0.106 0.000 2.213 229 G HA2 -0.308 3.655 3.960 0.005 0.000 0.236 229 G HA3 -0.308 3.655 3.960 0.005 0.000 0.236 229 G C 1.001 175.658 174.900 -0.405 0.000 0.991 229 G CA 0.132 45.127 45.100 -0.176 0.000 0.629 229 G HN 0.500 nan 8.290 nan 0.000 0.517 230 V N 1.954 121.470 119.914 -0.662 0.000 2.332 230 V HA -0.124 4.000 4.120 0.005 0.000 0.248 230 V C 3.024 178.604 176.094 -0.857 0.000 1.055 230 V CA 3.974 65.669 62.300 -1.008 0.000 1.038 230 V CB -0.531 30.653 31.823 -1.066 0.000 0.651 230 V HN 1.137 nan 8.190 nan 0.000 0.450 231 T N -2.056 111.968 114.554 -0.884 0.000 3.113 231 T HA -0.049 4.304 4.350 0.005 0.000 0.263 231 T C 1.420 175.755 174.700 -0.608 0.000 1.143 231 T CA 1.139 62.488 62.100 -1.251 0.000 1.090 231 T CB -0.379 67.985 68.868 -0.840 0.000 0.922 231 T HN 0.712 nan 8.240 nan 0.000 0.521 232 S N 0.211 115.684 115.700 -0.378 0.000 2.554 232 S HA 0.406 4.879 4.470 0.005 0.000 0.226 232 S C 0.704 175.234 174.600 -0.117 0.000 0.980 232 S CA -0.809 57.280 58.200 -0.184 0.000 0.939 232 S CB -0.411 62.708 63.200 -0.135 0.000 0.832 232 S HN 0.278 nan 8.310 nan 0.000 0.486 233 M N 2.202 121.713 119.600 -0.148 0.000 2.252 233 M HA 0.198 4.681 4.480 0.005 0.000 0.333 233 M C -1.603 174.717 176.300 0.033 0.000 1.111 233 M CA -1.576 53.695 55.300 -0.050 0.000 1.140 233 M CB -0.305 32.251 32.600 -0.074 0.000 1.538 233 M HN -0.041 nan 8.290 nan 0.000 0.448 234 P HA -0.168 nan 4.420 nan 0.000 0.216 234 P C 0.276 177.610 177.300 0.058 0.000 1.154 234 P CA 1.512 64.642 63.100 0.051 0.000 0.865 234 P CB 0.228 31.961 31.700 0.054 0.000 0.789 235 D N -3.629 116.824 120.400 0.088 0.000 2.395 235 D HA 0.039 4.682 4.640 0.005 0.000 0.213 235 D C 0.179 176.554 176.300 0.125 0.000 1.110 235 D CA -0.307 53.750 54.000 0.094 0.000 0.835 235 D CB -0.500 40.362 40.800 0.104 0.000 0.965 235 D HN 0.210 nan 8.370 nan 0.000 0.505 236 Y N 2.362 122.653 120.300 -0.014 0.000 2.511 236 Y HA 0.080 4.633 4.550 0.006 0.000 0.332 236 Y C 0.008 175.632 175.900 -0.460 0.000 1.177 236 Y CA 0.096 58.101 58.100 -0.158 0.000 1.422 236 Y CB 0.448 38.825 38.460 -0.139 0.000 1.271 236 Y HN -0.375 nan 8.280 nan 0.000 0.550 237 K N 7.884 127.190 120.400 -1.825 0.000 2.376 237 K HA 0.266 4.590 4.320 0.005 0.000 0.257 237 K C -2.273 173.482 176.600 -1.409 0.000 0.939 237 K CA -2.128 53.413 56.287 -1.243 0.000 0.809 237 K CB 1.550 33.525 32.500 -0.875 0.000 1.121 237 K HN 0.382 nan 8.250 nan 0.000 0.425 238 P HA -0.166 nan 4.420 nan 0.000 0.220 238 P C 0.884 178.040 177.300 -0.240 0.000 1.144 238 P CA 1.191 64.147 63.100 -0.240 0.000 0.800 238 P CB 0.246 31.918 31.700 -0.048 0.000 0.772 239 S N -2.586 112.956 115.700 -0.263 0.000 2.607 239 S HA 0.003 4.476 4.470 0.005 0.000 0.224 239 S C 0.588 175.193 174.600 0.009 0.000 0.969 239 S CA -0.279 57.855 58.200 -0.112 0.000 0.927 239 S CB -1.124 62.035 63.200 -0.068 0.000 0.772 239 S HN -0.140 nan 8.310 nan 0.000 0.533 240 F N 3.796 123.671 119.950 -0.126 0.000 2.612 240 F HA 0.275 4.805 4.527 0.005 0.000 0.389 240 F C -1.961 173.662 175.800 -0.296 0.000 1.055 240 F CA -2.539 55.408 58.000 -0.089 0.000 1.232 240 F CB -0.915 38.078 39.000 -0.012 0.000 1.044 240 F HN 0.089 nan 8.300 nan 0.000 0.560 241 P HA 0.063 nan 4.420 nan 0.000 0.269 241 P C -0.837 175.968 177.300 -0.825 0.000 1.215 241 P CA -0.162 62.459 63.100 -0.799 0.000 0.780 241 P CB 0.497 31.326 31.700 -1.451 0.000 0.898 242 K N 2.116 122.127 120.400 -0.648 0.000 2.264 242 K HA 0.284 4.607 4.320 0.005 0.000 0.277 242 K C -0.658 175.695 176.600 -0.412 0.000 1.067 242 K CA -0.271 55.788 56.287 -0.379 0.000 0.900 242 K CB 0.876 33.252 32.500 -0.207 0.000 1.124 242 K HN 0.479 nan 8.250 nan 0.000 0.469 243 W N 1.199 122.462 121.300 -0.061 0.000 2.627 243 W HA 0.477 5.141 4.660 0.006 0.000 0.339 243 W C 0.115 176.625 176.519 -0.015 0.000 1.058 243 W CA -1.094 56.232 57.345 -0.032 0.000 1.223 243 W CB 1.617 31.068 29.460 -0.015 0.000 1.389 243 W HN 0.501 nan 8.180 nan 0.000 0.541 244 A N 2.575 125.530 122.820 0.225 0.000 2.322 244 A HA 0.495 4.819 4.320 0.005 0.000 0.269 244 A C 0.136 177.795 177.584 0.126 0.000 1.094 244 A CA -0.566 51.550 52.037 0.133 0.000 0.807 244 A CB 0.489 19.543 19.000 0.089 0.000 1.047 244 A HN 0.678 nan 8.150 nan 0.000 0.487 245 R N 0.930 121.487 120.500 0.096 0.000 2.490 245 R HA 0.202 4.545 4.340 0.005 0.000 0.280 245 R C -0.425 175.883 176.300 0.013 0.000 1.077 245 R CA -0.272 55.867 56.100 0.065 0.000 1.065 245 R CB 0.383 30.732 30.300 0.081 0.000 1.003 245 R HN 0.773 nan 8.270 nan 0.000 0.470 246 Q N 1.914 121.686 119.800 -0.046 0.000 2.221 246 Q HA 0.153 4.496 4.340 0.005 0.000 0.242 246 Q C -0.876 175.051 176.000 -0.121 0.000 0.940 246 Q CA -0.513 55.242 55.803 -0.080 0.000 0.896 246 Q CB 1.057 29.730 28.738 -0.108 0.000 1.226 246 Q HN 0.572 nan 8.270 nan 0.000 0.463 247 D N 0.526 120.881 120.400 -0.076 0.000 2.390 247 D HA 0.061 4.704 4.640 0.005 0.000 0.249 247 D C 0.507 176.761 176.300 -0.076 0.000 1.144 247 D CA 0.084 54.061 54.000 -0.038 0.000 0.880 247 D CB 0.338 41.137 40.800 -0.002 0.000 1.182 247 D HN 0.327 nan 8.370 nan 0.000 0.451 248 F N 1.266 121.181 119.950 -0.059 0.000 2.202 248 F HA -0.231 4.299 4.527 0.005 0.000 0.301 248 F C 2.637 178.371 175.800 -0.109 0.000 1.082 248 F CA 1.331 59.270 58.000 -0.101 0.000 1.313 248 F CB -0.372 38.553 39.000 -0.123 0.000 1.024 248 F HN 0.390 nan 8.300 nan 0.000 0.495 249 S N -0.265 115.491 115.700 0.093 0.000 2.400 249 S HA -0.296 4.177 4.470 0.005 0.000 0.232 249 S C 2.039 176.631 174.600 -0.013 0.000 1.025 249 S CA 1.487 59.701 58.200 0.024 0.000 0.993 249 S CB -0.658 62.551 63.200 0.015 0.000 0.808 249 S HN 0.514 nan 8.310 nan 0.000 0.478 250 K N 0.789 121.172 120.400 -0.029 0.000 2.228 250 K HA 0.055 4.378 4.320 0.005 0.000 0.202 250 K C 1.775 178.324 176.600 -0.084 0.000 1.051 250 K CA 1.036 57.290 56.287 -0.055 0.000 0.960 250 K CB -0.098 32.366 32.500 -0.059 0.000 0.743 250 K HN 0.365 nan 8.250 nan 0.000 0.458 251 V N 0.883 120.735 119.914 -0.103 0.000 2.407 251 V HA -0.101 4.022 4.120 0.005 0.000 0.245 251 V C 1.412 177.424 176.094 -0.138 0.000 1.041 251 V CA 1.307 63.516 62.300 -0.152 0.000 1.040 251 V CB 0.683 32.359 31.823 -0.246 0.000 0.671 251 V HN 0.341 nan 8.190 nan 0.000 0.455 252 V N -3.501 116.356 119.914 -0.094 0.000 2.727 252 V HA 0.441 4.564 4.120 0.005 0.000 0.336 252 V C -1.564 174.463 176.094 -0.111 0.000 1.228 252 V CA -1.669 60.548 62.300 -0.137 0.000 1.270 252 V CB -0.011 31.688 31.823 -0.208 0.000 1.486 252 V HN 0.211 nan 8.190 nan 0.000 0.638 253 P HA -0.195 nan 4.420 nan 0.000 0.233 253 P C -1.294 175.974 177.300 -0.054 0.000 0.801 253 P CA 2.623 65.687 63.100 -0.059 0.000 1.108 253 P CB -1.418 30.250 31.700 -0.054 0.000 0.711 254 P HA 0.064 nan 4.420 nan 0.000 0.256 254 P C 0.205 177.490 177.300 -0.025 0.000 1.335 254 P CA 0.086 63.169 63.100 -0.028 0.000 0.808 254 P CB -0.424 31.265 31.700 -0.017 0.000 1.305 255 L N 2.277 123.468 121.223 -0.054 0.000 2.513 255 L HA 0.054 4.397 4.340 0.005 0.000 0.272 255 L C 0.482 177.327 176.870 -0.042 0.000 1.187 255 L CA 0.002 54.806 54.840 -0.060 0.000 0.895 255 L CB -0.352 41.599 42.059 -0.180 0.000 1.147 255 L HN -0.044 nan 8.230 nan 0.000 0.483 256 D N 2.133 122.542 120.400 0.014 0.000 2.369 256 D HA -0.003 4.640 4.640 0.005 0.000 0.241 256 D C 0.807 177.101 176.300 -0.010 0.000 1.271 256 D CA -0.095 53.920 54.000 0.025 0.000 0.942 256 D CB 0.447 41.294 40.800 0.079 0.000 1.129 256 D HN 0.611 nan 8.370 nan 0.000 0.476 257 E N -0.442 119.761 120.200 0.005 0.000 2.110 257 E HA -0.191 4.162 4.350 0.005 0.000 0.193 257 E C 1.083 177.680 176.600 -0.005 0.000 0.988 257 E CA 1.401 57.794 56.400 -0.013 0.000 0.804 257 E CB -0.339 29.365 29.700 0.007 0.000 0.745 257 E HN 0.469 nan 8.360 nan 0.000 0.458 258 D N -0.545 119.898 120.400 0.071 0.000 2.097 258 D HA -0.104 4.539 4.640 0.005 0.000 0.195 258 D C 1.834 178.089 176.300 -0.074 0.000 0.989 258 D CA 1.553 55.655 54.000 0.170 0.000 0.827 258 D CB -0.703 40.289 40.800 0.321 0.000 0.966 258 D HN 0.386 nan 8.370 nan 0.000 0.456 259 G N 0.891 109.519 108.800 -0.286 0.000 2.421 259 G HA2 -0.275 3.688 3.960 0.005 0.000 0.216 259 G HA3 -0.275 3.688 3.960 0.005 0.000 0.216 259 G C 1.715 176.282 174.900 -0.556 0.000 1.171 259 G CA 0.439 45.027 45.100 -0.853 0.000 0.775 259 G HN 0.232 nan 8.290 nan 0.000 0.543 260 R N 0.341 120.603 120.500 -0.397 0.000 2.075 260 R HA -0.029 4.314 4.340 0.005 0.000 0.232 260 R C 2.912 178.901 176.300 -0.517 0.000 1.126 260 R CA 1.295 57.118 56.100 -0.462 0.000 0.963 260 R CB -0.588 29.543 30.300 -0.282 0.000 0.858 260 R HN 0.428 nan 8.270 nan 0.000 0.435 261 S N 1.362 116.879 115.700 -0.305 0.000 2.353 261 S HA -0.166 4.308 4.470 0.005 0.000 0.222 261 S C 1.977 176.395 174.600 -0.305 0.000 1.035 261 S CA 1.294 59.379 58.200 -0.193 0.000 1.025 261 S CB -0.211 63.029 63.200 0.067 0.000 0.902 261 S HN 0.248 nan 8.310 nan 0.000 0.440 262 L N 1.270 122.168 121.223 -0.541 0.000 2.017 262 L HA 0.054 4.397 4.340 0.005 0.000 0.208 262 L C 2.258 178.881 176.870 -0.412 0.000 1.073 262 L CA 1.900 56.325 54.840 -0.693 0.000 0.745 262 L CB -1.089 40.381 42.059 -0.982 0.000 0.894 262 L HN 0.467 nan 8.230 nan 0.000 0.432 263 L N -0.326 120.644 121.223 -0.422 0.000 2.012 263 L HA -0.222 4.121 4.340 0.005 0.000 0.210 263 L C 2.840 179.360 176.870 -0.582 0.000 1.073 263 L CA 2.255 56.837 54.840 -0.429 0.000 0.748 263 L CB -1.080 40.611 42.059 -0.614 0.000 0.891 263 L HN 0.658 nan 8.230 nan 0.000 0.431 264 S N -1.364 113.807 115.700 -0.882 0.000 2.383 264 S HA -0.296 4.178 4.470 0.005 0.000 0.229 264 S C 1.856 176.083 174.600 -0.621 0.000 1.030 264 S CA 1.550 59.279 58.200 -0.786 0.000 1.002 264 S CB -0.725 62.062 63.200 -0.687 0.000 0.829 264 S HN 0.714 nan 8.310 nan 0.000 0.467 265 Q N 0.184 119.681 119.800 -0.505 0.000 2.230 265 Q HA 0.167 4.511 4.340 0.005 0.000 0.202 265 Q C 2.234 178.106 176.000 -0.213 0.000 0.963 265 Q CA 1.193 56.739 55.803 -0.429 0.000 0.866 265 Q CB -0.294 28.387 28.738 -0.096 0.000 0.931 265 Q HN 0.644 nan 8.270 nan 0.000 0.452 266 M N -0.048 119.444 119.600 -0.181 0.000 2.394 266 M HA -0.049 4.434 4.480 0.005 0.000 0.264 266 M C 1.202 177.449 176.300 -0.089 0.000 1.073 266 M CA 1.047 56.304 55.300 -0.073 0.000 1.111 266 M CB 0.296 32.859 32.600 -0.062 0.000 1.401 266 M HN 0.130 nan 8.290 nan 0.000 0.448 267 L N -1.355 119.742 121.223 -0.210 0.000 2.818 267 L HA 0.196 4.539 4.340 0.005 0.000 0.243 267 L C -0.071 176.803 176.870 0.007 0.000 1.185 267 L CA -0.395 54.287 54.840 -0.263 0.000 0.988 267 L CB -0.573 41.269 42.059 -0.361 0.000 1.292 267 L HN 0.201 nan 8.230 nan 0.000 0.519 268 H N -1.184 117.930 119.070 0.073 0.000 3.034 268 H HA -0.079 4.480 4.556 0.005 0.000 0.324 268 H C 0.651 176.006 175.328 0.045 0.000 1.015 268 H CA 0.300 56.384 56.048 0.060 0.000 1.429 268 H CB 0.790 30.578 29.762 0.043 0.000 1.429 268 H HN 0.081 nan 8.280 nan 0.000 0.585 269 Y N 0.809 121.185 120.300 0.127 0.000 2.114 269 Y HA -0.222 4.332 4.550 0.005 0.000 0.284 269 Y C 1.545 176.816 175.900 -1.048 0.000 1.143 269 Y CA 0.950 58.865 58.100 -0.308 0.000 1.135 269 Y CB 0.181 38.584 38.460 -0.096 0.000 0.980 269 Y HN 0.649 nan 8.280 nan 0.000 0.499 270 D N 0.886 120.901 120.400 -0.642 0.000 2.363 270 D HA -0.007 4.636 4.640 0.005 0.000 0.263 270 D C -1.855 174.239 176.300 -0.343 0.000 1.258 270 D CA -1.906 51.620 54.000 -0.790 0.000 0.907 270 D CB 1.083 41.724 40.800 -0.266 0.000 1.107 270 D HN 0.055 nan 8.370 nan 0.000 0.495 271 P HA -0.112 nan 4.420 nan 0.000 0.219 271 P C 0.688 178.001 177.300 0.021 0.000 1.146 271 P CA 0.825 63.897 63.100 -0.046 0.000 0.808 271 P CB 0.340 32.064 31.700 0.039 0.000 0.779 272 N N -0.773 117.939 118.700 0.021 0.000 2.457 272 N HA -0.062 4.681 4.740 0.005 0.000 0.180 272 N C 1.403 176.930 175.510 0.027 0.000 1.050 272 N CA 0.784 53.859 53.050 0.041 0.000 0.906 272 N CB -0.141 38.379 38.487 0.056 0.000 0.968 272 N HN 0.002 nan 8.380 nan 0.000 0.445 273 K N -0.004 120.394 120.400 -0.003 0.000 2.354 273 K HA 0.129 4.452 4.320 0.005 0.000 0.194 273 K C 0.338 177.000 176.600 0.104 0.000 1.045 273 K CA -0.077 56.197 56.287 -0.023 0.000 1.026 273 K CB 0.383 32.770 32.500 -0.188 0.000 0.866 273 K HN 0.114 nan 8.250 nan 0.000 0.530 274 R N 1.665 122.252 120.500 0.145 0.000 2.570 274 R HA 0.083 4.426 4.340 0.005 0.000 0.277 274 R C 0.159 176.563 176.300 0.174 0.000 1.039 274 R CA -0.035 56.195 56.100 0.215 0.000 1.065 274 R CB 0.157 30.560 30.300 0.173 0.000 0.964 274 R HN 0.057 nan 8.270 nan 0.000 0.428 275 I N 3.383 124.056 120.570 0.173 0.000 2.752 275 I HA -0.085 4.088 4.170 0.005 0.000 0.287 275 I C 0.373 176.572 176.117 0.136 0.000 1.188 275 I CA 0.485 61.872 61.300 0.145 0.000 1.427 275 I CB 0.752 38.829 38.000 0.128 0.000 1.365 275 I HN 0.817 nan 8.210 nan 0.000 0.585 276 S N 5.765 121.542 115.700 0.129 0.000 2.614 276 S HA 0.382 4.855 4.470 0.005 0.000 0.265 276 S C 1.060 175.744 174.600 0.141 0.000 1.303 276 S CA -0.200 58.083 58.200 0.138 0.000 1.000 276 S CB 1.614 64.885 63.200 0.117 0.000 0.935 276 S HN 0.804 nan 8.310 nan 0.000 0.551 277 A N 1.537 124.454 122.820 0.162 0.000 1.902 277 A HA -0.079 4.244 4.320 0.005 0.000 0.217 277 A C 2.198 179.812 177.584 0.049 0.000 1.181 277 A CA 1.496 53.590 52.037 0.094 0.000 0.623 277 A CB -0.861 18.169 19.000 0.050 0.000 0.818 277 A HN 0.898 nan 8.150 nan 0.000 0.443 278 K N -0.471 119.964 120.400 0.059 0.000 2.057 278 K HA -0.087 4.236 4.320 0.005 0.000 0.207 278 K C 2.320 178.962 176.600 0.070 0.000 1.049 278 K CA 1.182 57.492 56.287 0.040 0.000 0.931 278 K CB -0.322 32.203 32.500 0.042 0.000 0.714 278 K HN 0.447 nan 8.250 nan 0.000 0.440 279 A N 1.407 124.285 122.820 0.097 0.000 1.930 279 A HA -0.074 4.249 4.320 0.005 0.000 0.217 279 A C 2.342 180.034 177.584 0.180 0.000 1.175 279 A CA 1.684 53.796 52.037 0.125 0.000 0.627 279 A CB -0.559 18.514 19.000 0.121 0.000 0.815 279 A HN 0.334 nan 8.150 nan 0.000 0.443 280 A N -0.146 122.783 122.820 0.182 0.000 1.933 280 A HA -0.057 4.267 4.320 0.005 0.000 0.218 280 A C 2.091 179.907 177.584 0.388 0.000 1.175 280 A CA 1.451 53.648 52.037 0.266 0.000 0.628 280 A CB -0.603 18.518 19.000 0.202 0.000 0.814 280 A HN 0.478 nan 8.150 nan 0.000 0.444 281 L N -1.026 120.307 121.223 0.184 0.000 2.191 281 L HA -0.173 4.170 4.340 0.005 0.000 0.212 281 L C 2.711 179.784 176.870 0.338 0.000 1.103 281 L CA 0.937 55.837 54.840 0.099 0.000 0.769 281 L CB -0.295 41.686 42.059 -0.131 0.000 0.908 281 L HN 0.439 nan 8.230 nan 0.000 0.438 282 A N -2.358 120.635 122.820 0.290 0.000 2.251 282 A HA -0.049 4.274 4.320 0.005 0.000 0.209 282 A C 0.955 178.711 177.584 0.287 0.000 1.187 282 A CA -0.133 52.058 52.037 0.255 0.000 0.823 282 A CB -0.575 18.519 19.000 0.157 0.000 0.846 282 A HN 0.307 nan 8.150 nan 0.000 0.486 283 H N 0.733 119.988 119.070 0.308 0.000 2.897 283 H HA 0.077 4.637 4.556 0.006 0.000 0.347 283 H C -1.730 173.706 175.328 0.180 0.000 1.068 283 H CA -1.047 55.130 56.048 0.214 0.000 1.426 283 H CB 1.092 30.967 29.762 0.187 0.000 1.410 283 H HN 0.009 nan 8.280 nan 0.000 0.597 284 P HA -0.176 nan 4.420 nan 0.000 0.220 284 P C 1.427 178.810 177.300 0.139 0.000 1.144 284 P CA 1.039 64.140 63.100 0.002 0.000 0.800 284 P CB -0.274 31.355 31.700 -0.118 0.000 0.772 285 F N -0.946 119.085 119.950 0.136 0.000 2.250 285 F HA -0.177 4.353 4.527 0.005 0.000 0.301 285 F C 1.205 176.798 175.800 -0.346 0.000 1.077 285 F CA 1.138 59.025 58.000 -0.188 0.000 1.348 285 F CB -0.191 38.527 39.000 -0.469 0.000 1.040 285 F HN -0.184 nan 8.300 nan 0.000 0.509 286 F N -0.042 119.930 119.950 0.037 0.000 2.732 286 F HA 0.079 4.609 4.527 0.005 0.000 0.303 286 F C 2.153 177.838 175.800 -0.193 0.000 1.110 286 F CA -0.078 57.821 58.000 -0.169 0.000 1.355 286 F CB -0.971 38.026 39.000 -0.005 0.000 1.081 286 F HN 0.053 nan 8.300 nan 0.000 0.565 287 Q N 1.513 121.311 119.800 -0.004 0.000 2.152 287 Q HA -0.222 4.121 4.340 0.005 0.000 0.206 287 Q C 0.630 176.583 176.000 -0.078 0.000 0.985 287 Q CA 2.123 57.911 55.803 -0.025 0.000 0.863 287 Q CB -0.197 28.527 28.738 -0.023 0.000 0.904 287 Q HN 0.504 nan 8.270 nan 0.000 0.422 288 D N -0.529 119.794 120.400 -0.128 0.000 2.559 288 D HA 0.066 4.709 4.640 0.005 0.000 0.234 288 D C 0.193 176.384 176.300 -0.182 0.000 1.226 288 D CA -0.384 53.534 54.000 -0.138 0.000 0.830 288 D CB -0.266 40.459 40.800 -0.124 0.000 1.028 288 D HN -0.025 nan 8.370 nan 0.000 0.492 289 V N 1.296 121.072 119.914 -0.230 0.000 2.740 289 V HA 0.418 4.541 4.120 0.005 0.000 0.303 289 V C 0.364 176.308 176.094 -0.249 0.000 1.054 289 V CA 0.814 62.941 62.300 -0.289 0.000 1.106 289 V CB 0.882 32.391 31.823 -0.523 0.000 0.957 289 V HN 0.627 nan 8.190 nan 0.000 0.486 290 T N 3.117 117.556 114.554 -0.192 0.000 2.716 290 T HA 0.505 4.858 4.350 0.005 0.000 0.286 290 T C -0.661 173.978 174.700 -0.102 0.000 1.052 290 T CA -0.866 61.154 62.100 -0.133 0.000 1.024 290 T CB 1.617 70.425 68.868 -0.100 0.000 1.349 290 T HN 0.678 nan 8.240 nan 0.000 0.525 291 K N 1.798 122.159 120.400 -0.066 0.000 2.624 291 K HA 0.477 4.800 4.320 0.005 0.000 0.200 291 K C -2.695 173.880 176.600 -0.042 0.000 1.036 291 K CA -1.557 54.706 56.287 -0.039 0.000 1.029 291 K CB 0.401 32.895 32.500 -0.010 0.000 1.317 291 K HN 0.413 nan 8.250 nan 0.000 0.555 292 P HA 0.032 nan 4.420 nan 0.000 0.274 292 P C -0.822 176.452 177.300 -0.043 0.000 1.246 292 P CA -0.778 62.290 63.100 -0.054 0.000 0.795 292 P CB 0.839 32.497 31.700 -0.071 0.000 1.006 293 V N -0.906 118.998 119.914 -0.017 0.000 2.407 293 V HA 0.568 4.691 4.120 0.005 0.000 0.278 293 V C -2.191 173.915 176.094 0.020 0.000 1.037 293 V CA -1.835 60.465 62.300 0.001 0.000 0.900 293 V CB 0.543 32.374 31.823 0.015 0.000 0.983 293 V HN 0.471 nan 8.190 nan 0.000 0.459 294 P HA 0.263 nan 4.420 nan 0.000 0.276 294 P C -1.127 176.268 177.300 0.159 0.000 1.252 294 P CA -0.168 62.978 63.100 0.078 0.000 0.802 294 P CB 0.569 32.204 31.700 -0.109 0.000 1.035 295 H N 1.109 120.278 119.070 0.166 0.000 2.761 295 H HA 0.379 4.939 4.556 0.006 0.000 0.284 295 H C -0.737 174.708 175.328 0.195 0.000 1.105 295 H CA -0.196 55.936 56.048 0.140 0.000 1.352 295 H CB -0.723 29.111 29.762 0.119 0.000 1.423 295 H HN 0.179 nan 8.280 nan 0.000 0.464 296 L N 6.500 127.600 121.223 -0.207 0.000 2.287 296 L HA 0.457 4.800 4.340 0.005 0.000 0.287 296 L C 0.166 176.866 176.870 -0.284 0.000 1.022 296 L CA -0.700 54.039 54.840 -0.169 0.000 0.814 296 L CB 1.234 43.237 42.059 -0.092 0.000 1.217 296 L HN 0.577 nan 8.230 nan 0.000 0.420 297 R N 4.801 125.166 120.500 -0.225 0.000 2.202 297 R HA 0.601 4.944 4.340 0.005 0.000 0.334 297 R C -0.694 175.585 176.300 -0.036 0.000 1.036 297 R CA -0.332 55.690 56.100 -0.129 0.000 0.878 297 R CB 1.014 31.270 30.300 -0.073 0.000 1.067 297 R HN 0.521 nan 8.270 nan 0.000 0.457 298 L N 0.000 121.210 121.223 -0.022 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.852 54.840 0.020 0.000 0.813 298 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502