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 1ax2_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGAALITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.111 176.094 0.028 0.000 1.182 1 V CA 0.000 62.309 62.300 0.016 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 E N 2.479 122.696 120.200 0.028 0.000 2.105 2 E HA 0.521 4.846 4.350 -0.042 0.000 0.285 2 E C -0.195 176.436 176.600 0.051 0.000 1.055 2 E CA -0.133 56.302 56.400 0.058 0.000 0.843 2 E CB 1.451 31.200 29.700 0.081 0.000 1.067 2 E HN 0.619 nan 8.360 nan 0.000 0.398 3 T N 3.430 118.020 114.554 0.060 0.000 2.888 3 T HA 0.599 4.924 4.350 -0.042 0.000 0.284 3 T C -0.369 174.382 174.700 0.084 0.000 1.017 3 T CA -0.552 61.578 62.100 0.051 0.000 1.022 3 T CB 1.077 69.958 68.868 0.022 0.000 1.013 3 T HN 0.367 nan 8.240 nan 0.000 0.465 4 I N 2.173 122.798 120.570 0.092 0.000 2.722 4 I HA 0.671 4.816 4.170 -0.042 0.000 0.295 4 I C -1.171 174.997 176.117 0.085 0.000 1.161 4 I CA -0.277 61.111 61.300 0.147 0.000 1.032 4 I CB 1.708 39.863 38.000 0.259 0.000 1.244 4 I HN 0.843 nan 8.210 nan 0.000 0.421 5 S N 5.768 121.503 115.700 0.059 0.000 2.565 5 S HA 0.814 5.259 4.470 -0.042 0.000 0.269 5 S C -1.163 173.397 174.600 -0.068 0.000 1.153 5 S CA -0.683 57.463 58.200 -0.090 0.000 0.835 5 S CB 1.890 65.008 63.200 -0.137 0.000 1.122 5 S HN 0.832 nan 8.310 nan 0.000 0.462 6 F N -1.571 118.209 119.950 -0.283 0.000 2.654 6 F HA 0.893 5.398 4.527 -0.037 0.000 0.308 6 F C -0.843 174.677 175.800 -0.466 0.000 1.108 6 F CA -0.759 56.964 58.000 -0.462 0.000 0.957 6 F CB 1.470 40.033 39.000 -0.730 0.000 1.309 6 F HN 0.790 nan 8.300 nan 0.000 0.446 7 S N 1.898 117.406 115.700 -0.320 0.000 2.720 7 S HA 0.708 5.153 4.470 -0.042 0.000 0.278 7 S C -2.089 172.274 174.600 -0.394 0.000 1.172 7 S CA -0.380 57.665 58.200 -0.259 0.000 1.019 7 S CB 0.330 63.424 63.200 -0.177 0.000 1.049 7 S HN 0.555 nan 8.310 nan 0.000 0.483 8 F N 3.301 123.275 119.950 0.040 0.000 2.366 8 F HA 0.384 4.879 4.527 -0.052 0.000 0.366 8 F C 1.459 177.151 175.800 -0.181 0.000 1.096 8 F CA -0.592 57.331 58.000 -0.128 0.000 1.060 8 F CB 1.697 40.509 39.000 -0.314 0.000 1.282 8 F HN 0.539 nan 8.300 nan 0.000 0.450 9 S N 1.401 117.110 115.700 0.016 0.000 2.447 9 S HA -0.062 4.383 4.470 -0.042 0.000 0.233 9 S C 0.410 175.004 174.600 -0.009 0.000 1.006 9 S CA 0.732 58.943 58.200 0.018 0.000 0.957 9 S CB -0.384 62.827 63.200 0.018 0.000 0.773 9 S HN 0.778 nan 8.310 nan 0.000 0.507 10 E N -0.933 119.209 120.200 -0.097 0.000 2.416 10 E HA 0.399 4.723 4.350 -0.042 0.000 0.280 10 E C -1.722 174.722 176.600 -0.259 0.000 1.055 10 E CA -0.897 55.436 56.400 -0.113 0.000 0.825 10 E CB 0.474 30.209 29.700 0.058 0.000 1.312 10 E HN 0.054 nan 8.360 nan 0.000 0.452 11 F N 0.653 120.694 119.950 0.150 0.000 2.422 11 F HA 0.403 4.902 4.527 -0.047 0.000 0.333 11 F C 0.208 176.050 175.800 0.070 0.000 1.095 11 F CA -0.606 57.439 58.000 0.075 0.000 1.038 11 F CB 1.711 40.704 39.000 -0.012 0.000 1.156 11 F HN 0.319 nan 8.300 nan 0.000 0.483 12 E N 3.331 123.666 120.200 0.226 0.000 2.158 12 E HA 0.363 4.688 4.350 -0.042 0.000 0.271 12 E C -2.554 174.115 176.600 0.114 0.000 0.911 12 E CA -2.217 54.272 56.400 0.149 0.000 0.767 12 E CB 1.408 31.186 29.700 0.131 0.000 1.120 12 E HN 0.234 nan 8.360 nan 0.000 0.405 13 P HA 0.060 nan 4.420 nan 0.000 0.268 13 P C 0.677 178.002 177.300 0.041 0.000 1.205 13 P CA 0.542 63.671 63.100 0.049 0.000 0.771 13 P CB 0.721 32.445 31.700 0.040 0.000 0.858 14 G N 1.789 110.603 108.800 0.024 0.000 2.225 14 G HA2 -0.272 3.663 3.960 -0.042 0.000 0.254 14 G HA3 -0.272 3.663 3.960 -0.042 0.000 0.254 14 G C 0.487 175.403 174.900 0.027 0.000 0.988 14 G CA -0.204 44.908 45.100 0.020 0.000 0.625 14 G HN 0.752 nan 8.290 nan 0.000 0.527 15 N N 1.299 120.026 118.700 0.045 0.000 2.357 15 N HA 0.130 4.845 4.740 -0.042 0.000 0.257 15 N C 0.752 176.282 175.510 0.035 0.000 1.250 15 N CA 1.060 54.149 53.050 0.065 0.000 0.862 15 N CB 0.499 39.047 38.487 0.102 0.000 1.066 15 N HN 0.415 nan 8.380 nan 0.000 0.468 16 D N 2.088 122.508 120.400 0.035 0.000 2.342 16 D HA 0.028 4.643 4.640 -0.042 0.000 0.221 16 D C 0.068 176.359 176.300 -0.015 0.000 1.101 16 D CA 0.026 54.026 54.000 0.000 0.000 0.837 16 D CB -0.181 40.614 40.800 -0.009 0.000 0.938 16 D HN 0.342 nan 8.370 nan 0.000 0.508 17 N N -0.035 118.687 118.700 0.036 0.000 2.336 17 N HA 0.163 4.878 4.740 -0.042 0.000 0.189 17 N C -0.205 175.292 175.510 -0.021 0.000 1.113 17 N CA 0.149 53.220 53.050 0.035 0.000 0.858 17 N CB 1.142 39.792 38.487 0.272 0.000 0.970 17 N HN 0.302 nan 8.380 nan 0.000 0.471 18 L N 0.320 121.517 121.223 -0.042 0.000 2.386 18 L HA 0.367 4.682 4.340 -0.042 0.000 0.271 18 L C -0.428 176.397 176.870 -0.075 0.000 0.993 18 L CA -0.515 54.284 54.840 -0.068 0.000 0.819 18 L CB 2.359 44.352 42.059 -0.111 0.000 1.294 18 L HN -0.252 nan 8.230 nan 0.000 0.414 19 T N 3.984 118.494 114.554 -0.073 0.000 2.781 19 T HA 0.446 4.771 4.350 -0.042 0.000 0.305 19 T C -0.253 174.406 174.700 -0.070 0.000 1.001 19 T CA -0.454 61.603 62.100 -0.071 0.000 0.950 19 T CB 0.514 69.340 68.868 -0.070 0.000 0.955 19 T HN 0.059 nan 8.240 nan 0.000 0.471 20 L N 4.170 125.347 121.223 -0.077 0.000 2.305 20 L HA 0.433 4.748 4.340 -0.042 0.000 0.281 20 L C 0.471 177.296 176.870 -0.076 0.000 1.085 20 L CA 0.153 54.941 54.840 -0.088 0.000 0.813 20 L CB 0.861 42.864 42.059 -0.094 0.000 1.157 20 L HN 0.596 nan 8.230 nan 0.000 0.436 21 Q N 1.160 120.913 119.800 -0.078 0.000 2.413 21 Q HA 0.677 4.992 4.340 -0.042 0.000 0.276 21 Q C 0.494 176.444 176.000 -0.084 0.000 1.099 21 Q CA -0.340 55.419 55.803 -0.073 0.000 0.814 21 Q CB 2.347 31.047 28.738 -0.062 0.000 1.379 21 Q HN 0.804 nan 8.270 nan 0.000 0.436 22 G N 1.255 110.005 108.800 -0.082 0.000 2.583 22 G HA2 -0.402 3.533 3.960 -0.042 0.000 0.292 22 G HA3 -0.402 3.533 3.960 -0.042 0.000 0.292 22 G C 0.594 175.443 174.900 -0.086 0.000 1.203 22 G CA 0.351 45.397 45.100 -0.090 0.000 0.987 22 G HN 0.854 nan 8.290 nan 0.000 0.554 23 A N 0.568 123.334 122.820 -0.089 0.000 2.169 23 A HA 0.677 4.972 4.320 -0.042 0.000 0.212 23 A C 1.848 179.383 177.584 -0.081 0.000 1.153 23 A CA 1.603 53.593 52.037 -0.079 0.000 0.756 23 A CB -0.757 18.199 19.000 -0.073 0.000 0.813 23 A HN 2.497 nan 8.150 nan 0.000 0.471 24 A N 0.016 122.778 122.820 -0.097 0.000 2.587 24 A HA 0.414 4.709 4.320 -0.042 0.000 0.235 24 A C -0.123 177.395 177.584 -0.110 0.000 1.044 24 A CA 0.735 52.701 52.037 -0.118 0.000 0.754 24 A CB -0.268 18.647 19.000 -0.141 0.000 0.968 24 A HN 1.262 nan 8.150 nan 0.000 0.509 25 L N 2.698 123.849 121.223 -0.120 0.000 2.505 25 L HA 0.681 4.996 4.340 -0.042 0.000 0.259 25 L C -1.373 175.429 176.870 -0.114 0.000 0.952 25 L CA -0.807 53.974 54.840 -0.098 0.000 0.840 25 L CB 1.542 43.562 42.059 -0.066 0.000 1.358 25 L HN 0.625 nan 8.230 nan 0.000 0.409 26 I N 3.463 123.980 120.570 -0.088 0.000 2.321 26 I HA 0.295 4.440 4.170 -0.042 0.000 0.291 26 I C 0.626 176.739 176.117 -0.007 0.000 0.998 26 I CA -0.394 60.870 61.300 -0.061 0.000 1.227 26 I CB 1.937 39.920 38.000 -0.028 0.000 1.368 26 I HN 0.722 nan 8.210 nan 0.000 0.466 27 T N 2.259 116.820 114.554 0.012 0.000 2.828 27 T HA 0.116 4.441 4.350 -0.042 0.000 0.290 27 T C 0.903 175.636 174.700 0.055 0.000 1.019 27 T CA -0.589 61.530 62.100 0.031 0.000 1.031 27 T CB 1.231 70.122 68.868 0.039 0.000 1.001 27 T HN 0.478 nan 8.240 nan 0.000 0.531 28 Q N 0.622 120.452 119.800 0.049 0.000 2.364 28 Q HA -0.053 4.262 4.340 -0.042 0.000 0.207 28 Q C 2.390 178.433 176.000 0.070 0.000 0.970 28 Q CA 1.501 57.337 55.803 0.054 0.000 0.888 28 Q CB -0.408 28.355 28.738 0.042 0.000 0.951 28 Q HN 0.944 nan 8.270 nan 0.000 0.469 29 S N -1.517 114.231 115.700 0.080 0.000 2.603 29 S HA 0.228 4.673 4.470 -0.042 0.000 0.220 29 S C 1.325 176.005 174.600 0.133 0.000 0.967 29 S CA 0.482 58.741 58.200 0.098 0.000 0.920 29 S CB 0.326 63.586 63.200 0.100 0.000 0.773 29 S HN 0.419 nan 8.310 nan 0.000 0.529 30 G N 0.189 109.077 108.800 0.145 0.000 2.132 30 G HA2 -0.208 3.727 3.960 -0.042 0.000 0.234 30 G HA3 -0.208 3.727 3.960 -0.042 0.000 0.234 30 G C -0.086 174.992 174.900 0.297 0.000 0.989 30 G CA -0.035 45.188 45.100 0.205 0.000 0.676 30 G HN 0.627 nan 8.290 nan 0.000 0.522 31 V N 0.874 120.916 119.914 0.213 0.000 2.472 31 V HA 0.678 4.773 4.120 -0.042 0.000 0.290 31 V C 0.438 176.527 176.094 -0.009 0.000 1.037 31 V CA -0.825 61.569 62.300 0.156 0.000 0.908 31 V CB 1.776 33.653 31.823 0.090 0.000 0.985 31 V HN 0.443 nan 8.190 nan 0.000 0.454 32 L N 5.158 126.265 121.223 -0.193 0.000 2.259 32 L HA 0.407 4.722 4.340 -0.042 0.000 0.288 32 L C 0.118 176.813 176.870 -0.291 0.000 1.051 32 L CA 0.412 54.991 54.840 -0.435 0.000 0.824 32 L CB 0.761 42.215 42.059 -1.009 0.000 1.206 32 L HN 0.684 nan 8.230 nan 0.000 0.429 33 Q N 5.436 125.121 119.800 -0.193 0.000 2.406 33 Q HA 0.216 4.531 4.340 -0.042 0.000 0.242 33 Q C 0.839 176.767 176.000 -0.121 0.000 1.036 33 Q CA -0.242 55.486 55.803 -0.125 0.000 0.904 33 Q CB 1.453 30.147 28.738 -0.072 0.000 1.244 33 Q HN 0.809 nan 8.270 nan 0.000 0.478 34 L N 1.077 122.235 121.223 -0.108 0.000 2.046 34 L HA -0.097 4.218 4.340 -0.042 0.000 0.208 34 L C 1.222 178.060 176.870 -0.054 0.000 1.077 34 L CA 1.154 55.930 54.840 -0.107 0.000 0.747 34 L CB -0.191 41.799 42.059 -0.114 0.000 0.896 34 L HN 0.601 nan 8.230 nan 0.000 0.432 35 T N -2.969 111.602 114.554 0.028 0.000 2.918 35 T HA 0.279 4.604 4.350 -0.042 0.000 0.286 35 T C -0.306 174.407 174.700 0.022 0.000 1.026 35 T CA -0.928 61.201 62.100 0.049 0.000 1.031 35 T CB 2.319 71.298 68.868 0.185 0.000 1.046 35 T HN -0.061 nan 8.240 nan 0.000 0.479 36 K N 1.314 121.716 120.400 0.003 0.000 2.448 36 K HA 0.281 4.576 4.320 -0.042 0.000 0.278 36 K C -0.824 175.783 176.600 0.012 0.000 1.009 36 K CA -0.203 56.081 56.287 -0.007 0.000 0.995 36 K CB 0.149 32.633 32.500 -0.027 0.000 0.917 36 K HN 0.583 nan 8.250 nan 0.000 0.481 37 I N 4.354 124.928 120.570 0.006 0.000 2.418 37 I HA 0.128 4.272 4.170 -0.042 0.000 0.287 37 I C -0.007 176.120 176.117 0.016 0.000 1.008 37 I CA -0.815 60.494 61.300 0.015 0.000 1.104 37 I CB 1.804 39.810 38.000 0.009 0.000 1.264 37 I HN 0.769 nan 8.210 nan 0.000 0.438 38 N N 3.919 122.637 118.700 0.029 0.000 2.235 38 N HA -0.045 4.670 4.740 -0.042 0.000 0.231 38 N C 0.597 176.122 175.510 0.025 0.000 1.330 38 N CA -0.326 52.743 53.050 0.031 0.000 0.898 38 N CB 0.380 38.898 38.487 0.052 0.000 1.151 38 N HN 0.523 nan 8.380 nan 0.000 0.472 39 Q N 0.335 120.150 119.800 0.025 0.000 2.167 39 Q HA -0.133 4.182 4.340 -0.042 0.000 0.202 39 Q C 0.883 176.897 176.000 0.024 0.000 0.970 39 Q CA 1.183 56.999 55.803 0.021 0.000 0.855 39 Q CB -0.512 28.238 28.738 0.020 0.000 0.911 39 Q HN 0.606 nan 8.270 nan 0.000 0.438 40 N N 0.308 119.026 118.700 0.031 0.000 2.521 40 N HA 0.041 4.756 4.740 -0.042 0.000 0.188 40 N C 0.923 176.447 175.510 0.023 0.000 1.146 40 N CA 0.852 53.920 53.050 0.030 0.000 0.893 40 N CB -0.107 38.406 38.487 0.043 0.000 0.975 40 N HN 0.381 nan 8.380 nan 0.000 0.451 41 G N -0.849 107.963 108.800 0.021 0.000 2.159 41 G HA2 -0.258 3.677 3.960 -0.042 0.000 0.256 41 G HA3 -0.258 3.677 3.960 -0.042 0.000 0.256 41 G C -0.144 174.759 174.900 0.005 0.000 0.977 41 G CA 0.428 45.536 45.100 0.013 0.000 0.652 41 G HN 0.269 nan 8.290 nan 0.000 0.531 42 M N 1.251 120.859 119.600 0.015 0.000 2.367 42 M HA 0.383 4.838 4.480 -0.042 0.000 0.339 42 M C -2.239 174.083 176.300 0.037 0.000 1.177 42 M CA -2.621 52.683 55.300 0.007 0.000 1.068 42 M CB 0.945 33.564 32.600 0.032 0.000 1.602 42 M HN -0.027 nan 8.290 nan 0.000 0.457 43 P HA 0.232 nan 4.420 nan 0.000 0.276 43 P C -0.997 176.378 177.300 0.124 0.000 1.230 43 P CA -0.251 62.883 63.100 0.057 0.000 0.776 43 P CB 0.471 32.188 31.700 0.028 0.000 0.888 44 A N 5.413 128.299 122.820 0.110 0.000 2.354 44 A HA 0.489 4.784 4.320 -0.042 0.000 0.269 44 A C 0.345 178.038 177.584 0.182 0.000 1.109 44 A CA -0.800 51.320 52.037 0.137 0.000 0.800 44 A CB 0.152 19.169 19.000 0.028 0.000 1.045 44 A HN 0.664 nan 8.150 nan 0.000 0.489 45 W N 0.957 122.296 121.300 0.066 0.000 2.089 45 W HA 0.461 5.096 4.660 -0.040 0.000 0.362 45 W C -0.338 176.232 176.519 0.085 0.000 1.362 45 W CA -0.145 57.244 57.345 0.073 0.000 1.460 45 W CB -0.279 29.212 29.460 0.052 0.000 1.204 45 W HN 0.796 nan 8.180 nan 0.000 0.657 46 D N 0.538 121.027 120.400 0.148 0.000 2.699 46 D HA -0.218 4.397 4.640 -0.042 0.000 0.239 46 D C -1.024 175.195 176.300 -0.136 0.000 1.136 46 D CA 1.399 55.377 54.000 -0.036 0.000 0.668 46 D CB -1.096 39.333 40.800 -0.617 0.000 1.060 46 D HN 0.533 nan 8.370 nan 0.000 0.429 47 S N -0.422 115.250 115.700 -0.046 0.000 2.521 47 S HA 0.799 5.244 4.470 -0.042 0.000 0.295 47 S C -0.694 173.853 174.600 -0.087 0.000 1.098 47 S CA -0.156 57.996 58.200 -0.080 0.000 0.999 47 S CB 1.740 64.917 63.200 -0.038 0.000 1.034 47 S HN 0.156 nan 8.310 nan 0.000 0.483 48 T N 2.735 117.214 114.554 -0.124 0.000 2.921 48 T HA 0.758 5.083 4.350 -0.042 0.000 0.297 48 T C -0.312 174.311 174.700 -0.127 0.000 1.013 48 T CA -0.702 61.311 62.100 -0.144 0.000 0.990 48 T CB 1.589 70.343 68.868 -0.190 0.000 1.023 48 T HN 0.874 nan 8.240 nan 0.000 0.447 49 G N 2.013 110.735 108.800 -0.130 0.000 2.706 49 G HA2 0.745 4.680 3.960 -0.042 0.000 0.297 49 G HA3 0.745 4.680 3.960 -0.042 0.000 0.297 49 G C -1.526 173.296 174.900 -0.130 0.000 1.403 49 G CA -0.926 44.102 45.100 -0.120 0.000 0.954 49 G HN 0.635 nan 8.290 nan 0.000 0.500 50 R N -0.081 120.352 120.500 -0.112 0.000 2.836 50 R HA 0.820 5.135 4.340 -0.042 0.000 0.269 50 R C -1.279 174.962 176.300 -0.100 0.000 1.010 50 R CA -0.909 55.141 56.100 -0.084 0.000 0.930 50 R CB 2.550 32.842 30.300 -0.012 0.000 1.218 50 R HN 0.451 nan 8.270 nan 0.000 0.473 51 T N 1.888 116.374 114.554 -0.112 0.000 3.011 51 T HA 0.439 4.764 4.350 -0.042 0.000 0.303 51 T C -1.341 173.326 174.700 -0.055 0.000 0.997 51 T CA -0.644 61.385 62.100 -0.117 0.000 1.007 51 T CB 1.084 69.828 68.868 -0.207 0.000 1.017 51 T HN 0.068 nan 8.240 nan 0.000 0.443 52 L N 2.971 124.192 121.223 -0.003 0.000 2.346 52 L HA 0.530 4.845 4.340 -0.042 0.000 0.274 52 L C -0.370 176.548 176.870 0.080 0.000 1.007 52 L CA -1.045 53.811 54.840 0.027 0.000 0.818 52 L CB 0.817 42.857 42.059 -0.032 0.000 1.284 52 L HN 0.620 nan 8.230 nan 0.000 0.424 53 Y N 1.765 122.036 120.300 -0.048 0.000 2.511 53 Y HA 0.241 4.783 4.550 -0.014 0.000 0.332 53 Y C 1.200 177.018 175.900 -0.136 0.000 1.177 53 Y CA -0.052 57.910 58.100 -0.231 0.000 1.422 53 Y CB 1.181 39.381 38.460 -0.433 0.000 1.271 53 Y HN 0.762 nan 8.280 nan 0.000 0.550 54 A N 5.624 128.052 122.820 -0.654 0.000 2.216 54 A HA -0.012 4.283 4.320 -0.042 0.000 0.214 54 A C 0.651 177.934 177.584 -0.502 0.000 1.160 54 A CA 0.812 52.553 52.037 -0.493 0.000 0.725 54 A CB -0.463 18.317 19.000 -0.368 0.000 0.784 54 A HN 0.652 nan 8.150 nan 0.000 0.472 55 K N 0.628 120.583 120.400 -0.741 0.000 2.324 55 K HA 0.399 4.694 4.320 -0.042 0.000 0.253 55 K C -2.964 173.636 176.600 -0.000 0.000 0.932 55 K CA -2.231 53.878 56.287 -0.297 0.000 0.799 55 K CB 2.122 34.497 32.500 -0.209 0.000 1.154 55 K HN 0.035 nan 8.250 nan 0.000 0.425 56 P HA 0.091 nan 4.420 nan 0.000 0.272 56 P C -0.597 176.938 177.300 0.391 0.000 1.223 56 P CA -0.401 62.831 63.100 0.220 0.000 0.784 56 P CB 0.877 32.703 31.700 0.209 0.000 0.923 57 V N 2.324 122.435 119.914 0.329 0.000 2.513 57 V HA 0.193 4.287 4.120 -0.042 0.000 0.299 57 V C 0.432 176.550 176.094 0.041 0.000 1.035 57 V CA -0.629 61.817 62.300 0.243 0.000 0.889 57 V CB 0.908 32.837 31.823 0.177 0.000 0.988 57 V HN 0.611 nan 8.190 nan 0.000 0.440 58 H N 3.583 122.393 119.070 -0.434 0.000 2.911 58 H HA 0.244 4.776 4.556 -0.039 0.000 0.273 58 H C 0.602 175.703 175.328 -0.378 0.000 1.157 58 H CA -0.507 54.941 56.048 -0.999 0.000 1.402 58 H CB 1.022 30.043 29.762 -1.235 0.000 1.463 58 H HN 0.632 nan 8.280 nan 0.000 0.475 59 I N 6.401 126.915 120.570 -0.093 0.000 2.703 59 I HA 0.004 4.149 4.170 -0.042 0.000 0.259 59 I C -0.149 176.072 176.117 0.174 0.000 1.151 59 I CA 0.449 61.801 61.300 0.086 0.000 1.470 59 I CB 0.247 38.350 38.000 0.173 0.000 1.112 59 I HN 0.566 nan 8.210 nan 0.000 0.437 60 W N -0.524 120.671 121.300 -0.175 0.000 3.146 60 W HA 0.448 5.084 4.660 -0.039 0.000 0.319 60 W C -1.880 174.524 176.519 -0.192 0.000 1.258 60 W CA -1.326 55.923 57.345 -0.160 0.000 1.189 60 W CB 0.470 29.916 29.460 -0.024 0.000 1.412 60 W HN -0.081 nan 8.180 nan 0.000 0.567 61 D N 1.981 122.330 120.400 -0.085 0.000 2.492 61 D HA 0.325 4.940 4.640 -0.042 0.000 0.248 61 D C 0.912 177.166 176.300 -0.077 0.000 1.101 61 D CA -0.466 53.417 54.000 -0.195 0.000 0.840 61 D CB 1.962 42.690 40.800 -0.121 0.000 1.209 61 D HN 0.369 nan 8.370 nan 0.000 0.524 62 M N 2.439 121.842 119.600 -0.328 0.000 2.229 62 M HA -0.093 4.362 4.480 -0.042 0.000 0.264 62 M C 1.280 177.621 176.300 0.068 0.000 1.063 62 M CA 1.543 56.786 55.300 -0.094 0.000 1.114 62 M CB 0.126 32.599 32.600 -0.211 0.000 1.387 62 M HN 0.469 nan 8.290 nan 0.000 0.420 63 T N -0.338 114.234 114.554 0.028 0.000 2.674 63 T HA -0.122 4.203 4.350 -0.042 0.000 0.265 63 T C 1.689 176.429 174.700 0.067 0.000 1.039 63 T CA 2.128 64.258 62.100 0.050 0.000 1.150 63 T CB -0.600 68.293 68.868 0.041 0.000 0.864 63 T HN 0.641 nan 8.240 nan 0.000 0.427 64 T N -1.557 113.038 114.554 0.069 0.000 3.057 64 T HA 0.394 4.719 4.350 -0.042 0.000 0.254 64 T C 1.866 176.627 174.700 0.101 0.000 1.094 64 T CA 0.840 62.982 62.100 0.070 0.000 1.088 64 T CB -0.081 68.817 68.868 0.049 0.000 0.934 64 T HN 0.556 nan 8.240 nan 0.000 0.497 65 G N 2.005 110.903 108.800 0.164 0.000 2.162 65 G HA2 -0.273 3.662 3.960 -0.042 0.000 0.260 65 G HA3 -0.273 3.662 3.960 -0.042 0.000 0.260 65 G C 0.281 175.297 174.900 0.192 0.000 0.976 65 G CA 0.484 45.716 45.100 0.221 0.000 0.655 65 G HN 1.155 nan 8.290 nan 0.000 0.533 66 T N -2.058 112.587 114.554 0.151 0.000 2.910 66 T HA 0.643 4.968 4.350 -0.042 0.000 0.293 66 T C 0.206 175.004 174.700 0.164 0.000 1.015 66 T CA -0.043 62.123 62.100 0.110 0.000 1.094 66 T CB 2.556 71.453 68.868 0.048 0.000 0.968 66 T HN 1.671 nan 8.240 nan 0.000 0.521 67 V N 0.768 120.765 119.914 0.138 0.000 2.789 67 V HA 0.823 4.918 4.120 -0.042 0.000 0.311 67 V C -0.127 176.063 176.094 0.161 0.000 1.073 67 V CA -0.907 61.509 62.300 0.192 0.000 0.921 67 V CB 1.322 33.258 31.823 0.187 0.000 1.009 67 V HN 1.442 nan 8.190 nan 0.000 0.426 68 A N 4.296 127.232 122.820 0.192 0.000 2.371 68 A HA 0.751 5.046 4.320 -0.042 0.000 0.257 68 A C 0.387 178.158 177.584 0.311 0.000 1.089 68 A CA -0.096 52.057 52.037 0.194 0.000 0.794 68 A CB 0.509 19.612 19.000 0.172 0.000 1.029 68 A HN 1.122 nan 8.150 nan 0.000 0.488 69 S N 0.147 115.961 115.700 0.191 0.000 2.565 69 S HA 0.787 5.232 4.470 -0.042 0.000 0.290 69 S C -0.652 174.048 174.600 0.167 0.000 1.150 69 S CA -0.238 58.033 58.200 0.118 0.000 1.058 69 S CB 0.592 63.774 63.200 -0.030 0.000 1.032 69 S HN 0.769 nan 8.310 nan 0.000 0.510 70 F N -0.194 119.787 119.950 0.052 0.000 2.685 70 F HA 0.842 5.346 4.527 -0.038 0.000 0.315 70 F C -0.824 174.872 175.800 -0.174 0.000 1.126 70 F CA -1.024 56.887 58.000 -0.148 0.000 0.950 70 F CB 1.375 40.283 39.000 -0.153 0.000 1.360 70 F HN 0.528 nan 8.300 nan 0.000 0.469 71 E N 0.362 120.498 120.200 -0.107 0.000 2.352 71 E HA 0.502 4.827 4.350 -0.042 0.000 0.280 71 E C -2.024 174.482 176.600 -0.158 0.000 0.930 71 E CA -0.617 55.705 56.400 -0.131 0.000 0.765 71 E CB 2.540 32.128 29.700 -0.186 0.000 1.219 71 E HN 0.938 nan 8.360 nan 0.000 0.434 72 T N 2.714 117.263 114.554 -0.009 0.000 2.909 72 T HA 0.622 4.947 4.350 -0.042 0.000 0.299 72 T C -1.452 173.318 174.700 0.117 0.000 1.073 72 T CA -0.554 61.606 62.100 0.100 0.000 0.999 72 T CB 0.994 70.000 68.868 0.231 0.000 1.098 72 T HN 0.452 nan 8.240 nan 0.000 0.477 73 R N 2.511 123.151 120.500 0.233 0.000 2.621 73 R HA 0.754 5.069 4.340 -0.042 0.000 0.284 73 R C -1.418 175.161 176.300 0.466 0.000 0.998 73 R CA -0.777 55.427 56.100 0.174 0.000 0.895 73 R CB 1.786 32.121 30.300 0.058 0.000 1.195 73 R HN 0.643 nan 8.270 nan 0.000 0.450 74 F N -1.949 118.130 119.950 0.216 0.000 2.693 74 F HA 0.634 5.137 4.527 -0.040 0.000 0.309 74 F C -1.225 174.690 175.800 0.192 0.000 1.129 74 F CA -0.954 57.210 58.000 0.273 0.000 0.948 74 F CB 1.775 40.931 39.000 0.260 0.000 1.315 74 F HN 0.203 nan 8.300 nan 0.000 0.447 75 S N 1.858 117.818 115.700 0.435 0.000 2.500 75 S HA 0.845 5.290 4.470 -0.042 0.000 0.301 75 S C -1.232 173.664 174.600 0.494 0.000 1.092 75 S CA -0.615 57.754 58.200 0.281 0.000 1.030 75 S CB 1.381 64.733 63.200 0.252 0.000 1.031 75 S HN 0.765 nan 8.310 nan 0.000 0.483 76 F N -0.225 119.879 119.950 0.256 0.000 2.685 76 F HA 0.902 5.404 4.527 -0.042 0.000 0.315 76 F C -0.670 175.298 175.800 0.281 0.000 1.126 76 F CA -1.036 57.098 58.000 0.224 0.000 0.950 76 F CB 1.153 40.232 39.000 0.131 0.000 1.360 76 F HN 0.497 nan 8.300 nan 0.000 0.469 77 S N 1.104 117.084 115.700 0.466 0.000 2.548 77 S HA 0.808 5.253 4.470 -0.042 0.000 0.276 77 S C -1.518 173.312 174.600 0.384 0.000 1.129 77 S CA -0.657 57.764 58.200 0.367 0.000 0.931 77 S CB 1.486 64.928 63.200 0.404 0.000 1.068 77 S HN 0.815 nan 8.310 nan 0.000 0.480 78 I N 1.773 122.552 120.570 0.348 0.000 2.436 78 I HA 0.469 4.614 4.170 -0.042 0.000 0.289 78 I C -0.340 175.857 176.117 0.133 0.000 1.010 78 I CA -0.362 61.067 61.300 0.216 0.000 1.098 78 I CB 2.009 40.191 38.000 0.304 0.000 1.266 78 I HN 0.759 nan 8.210 nan 0.000 0.434 79 E N 5.803 126.030 120.200 0.045 0.000 2.165 79 E HA 0.354 4.679 4.350 -0.042 0.000 0.266 79 E C -1.234 175.360 176.600 -0.010 0.000 0.889 79 E CA -0.612 55.803 56.400 0.025 0.000 0.756 79 E CB 1.389 31.100 29.700 0.017 0.000 1.131 79 E HN 0.483 nan 8.360 nan 0.000 0.411 80 Q N 5.124 124.924 119.800 0.000 0.000 2.462 80 Q HA 0.218 4.533 4.340 -0.042 0.000 0.247 80 Q C -1.754 174.223 176.000 -0.038 0.000 1.044 80 Q CA -1.679 54.123 55.803 -0.001 0.000 0.803 80 Q CB 1.550 30.308 28.738 0.034 0.000 1.190 80 Q HN 0.473 nan 8.270 nan 0.000 0.507 81 P HA -0.109 nan 4.420 nan 0.000 0.227 81 P C -0.518 176.604 177.300 -0.297 0.000 1.161 81 P CA 0.912 63.858 63.100 -0.257 0.000 0.788 81 P CB 0.408 31.856 31.700 -0.420 0.000 0.822 82 Y N -1.008 119.299 120.300 0.012 0.000 2.446 82 Y HA 0.286 4.811 4.550 -0.042 0.000 0.338 82 Y C 2.005 177.907 175.900 0.004 0.000 1.055 82 Y CA -0.560 57.543 58.100 0.005 0.000 1.101 82 Y CB 1.175 39.635 38.460 -0.002 0.000 1.221 82 Y HN -0.359 nan 8.280 nan 0.000 0.460 83 T N 1.751 116.424 114.554 0.199 0.000 2.896 83 T HA -0.000 4.325 4.350 -0.042 0.000 0.263 83 T C 0.279 175.021 174.700 0.071 0.000 1.050 83 T CA 0.913 63.072 62.100 0.098 0.000 1.140 83 T CB -0.076 68.831 68.868 0.065 0.000 0.877 83 T HN 0.594 nan 8.240 nan 0.000 0.457 84 R N 1.276 121.808 120.500 0.053 0.000 2.626 84 R HA 0.500 4.815 4.340 -0.042 0.000 0.274 84 R C -3.319 172.931 176.300 -0.082 0.000 1.031 84 R CA -1.835 54.261 56.100 -0.007 0.000 0.898 84 R CB 1.037 31.319 30.300 -0.031 0.000 1.222 84 R HN -0.066 nan 8.270 nan 0.000 0.455 85 P HA 0.151 nan 4.420 nan 0.000 0.277 85 P C -0.159 177.161 177.300 0.033 0.000 1.276 85 P CA -0.621 62.455 63.100 -0.040 0.000 0.788 85 P CB 0.743 32.388 31.700 -0.091 0.000 1.114 86 L N 1.243 122.512 121.223 0.077 0.000 2.490 86 L HA 0.147 4.462 4.340 -0.042 0.000 0.274 86 L C -1.490 175.478 176.870 0.165 0.000 1.201 86 L CA -1.582 53.341 54.840 0.139 0.000 0.869 86 L CB -0.475 41.711 42.059 0.213 0.000 1.123 86 L HN 0.329 nan 8.230 nan 0.000 0.484 87 P HA 0.332 nan 4.420 nan 0.000 0.272 87 P C -0.990 176.432 177.300 0.203 0.000 1.240 87 P CA -0.287 62.905 63.100 0.153 0.000 0.791 87 P CB 1.467 33.242 31.700 0.126 0.000 0.978 88 A N 0.638 123.555 122.820 0.161 0.000 2.601 88 A HA 0.422 4.717 4.320 -0.042 0.000 0.291 88 A C -0.211 177.502 177.584 0.215 0.000 1.075 88 A CA -0.439 51.693 52.037 0.157 0.000 0.671 88 A CB 0.719 19.658 19.000 -0.102 0.000 1.277 88 A HN 0.470 nan 8.150 nan 0.000 0.417 89 D N -0.544 119.986 120.400 0.217 0.000 2.473 89 D HA 0.417 5.032 4.640 -0.042 0.000 0.230 89 D C 0.786 177.183 176.300 0.162 0.000 1.097 89 D CA 1.568 55.666 54.000 0.164 0.000 0.861 89 D CB 1.483 42.348 40.800 0.108 0.000 1.114 89 D HN 1.420 nan 8.370 nan 0.000 0.500 90 G N 0.813 109.695 108.800 0.137 0.000 2.334 90 G HA2 0.224 4.159 3.960 -0.042 0.000 0.315 90 G HA3 0.224 4.159 3.960 -0.042 0.000 0.315 90 G C -1.776 172.985 174.900 -0.232 0.000 1.284 90 G CA -0.441 44.715 45.100 0.093 0.000 0.985 90 G HN 0.178 nan 8.290 nan 0.000 0.504 91 L N -2.625 118.556 121.223 -0.071 0.000 2.341 91 L HA 1.028 5.343 4.340 -0.042 0.000 0.254 91 L C -0.483 176.425 176.870 0.064 0.000 1.040 91 L CA -1.387 53.371 54.840 -0.136 0.000 0.837 91 L CB 1.877 43.810 42.059 -0.210 0.000 1.425 91 L HN 1.752 nan 8.230 nan 0.000 0.414 92 V N 0.770 120.712 119.914 0.046 0.000 3.077 92 V HA 0.593 4.688 4.120 -0.042 0.000 0.299 92 V C -1.759 174.455 176.094 0.200 0.000 1.276 92 V CA -0.462 61.946 62.300 0.179 0.000 0.993 92 V CB 2.100 33.977 31.823 0.090 0.000 1.076 92 V HN 0.908 nan 8.190 nan 0.000 0.434 93 F N 8.368 128.424 119.950 0.177 0.000 2.408 93 F HA 0.883 5.384 4.527 -0.044 0.000 0.344 93 F C -0.882 175.056 175.800 0.231 0.000 1.112 93 F CA -0.820 57.230 58.000 0.082 0.000 1.096 93 F CB 1.216 40.339 39.000 0.204 0.000 1.129 93 F HN 0.565 nan 8.300 nan 0.000 0.486 94 F N 4.330 123.741 119.950 -0.899 0.000 2.643 94 F HA 0.814 5.318 4.527 -0.039 0.000 0.314 94 F C -1.877 173.499 175.800 -0.707 0.000 1.096 94 F CA -1.765 55.834 58.000 -0.668 0.000 0.953 94 F CB 1.630 40.400 39.000 -0.383 0.000 1.345 94 F HN 0.357 nan 8.300 nan 0.000 0.468 95 M N 1.755 121.170 119.600 -0.310 0.000 2.326 95 M HA 0.746 5.201 4.480 -0.042 0.000 0.292 95 M C -0.385 175.919 176.300 0.006 0.000 1.081 95 M CA -0.486 54.661 55.300 -0.256 0.000 0.919 95 M CB 2.265 34.739 32.600 -0.210 0.000 1.634 95 M HN 1.128 nan 8.290 nan 0.000 0.451 96 G N 2.051 110.872 108.800 0.035 0.000 2.634 96 G HA2 0.662 4.597 3.960 -0.042 0.000 0.309 96 G HA3 0.662 4.597 3.960 -0.042 0.000 0.309 96 G C -3.458 171.495 174.900 0.088 0.000 1.299 96 G CA -1.000 44.158 45.100 0.097 0.000 0.798 96 G HN 0.307 nan 8.290 nan 0.000 0.490 97 P HA 0.191 nan 4.420 nan 0.000 0.266 97 P C 0.674 178.013 177.300 0.065 0.000 1.195 97 P CA 0.185 63.336 63.100 0.084 0.000 0.768 97 P CB 0.403 32.147 31.700 0.072 0.000 0.838 98 T N 0.273 114.863 114.554 0.061 0.000 2.856 98 T HA 0.115 4.440 4.350 -0.042 0.000 0.306 98 T C 0.445 175.149 174.700 0.007 0.000 1.062 98 T CA -0.546 61.574 62.100 0.032 0.000 1.083 98 T CB 0.024 68.907 68.868 0.024 0.000 0.984 98 T HN 0.404 nan 8.240 nan 0.000 0.542 99 K N -1.123 119.271 120.400 -0.011 0.000 3.160 99 K HA -0.157 4.138 4.320 -0.042 0.000 0.280 99 K C 0.504 177.097 176.600 -0.013 0.000 1.154 99 K CA 1.082 57.356 56.287 -0.022 0.000 0.822 99 K CB -2.718 29.762 32.500 -0.033 0.000 1.239 99 K HN 1.110 nan 8.250 nan 0.000 0.489 100 S N 0.010 115.713 115.700 0.005 0.000 2.603 100 S HA 0.578 5.023 4.470 -0.042 0.000 0.268 100 S C 0.209 174.803 174.600 -0.010 0.000 1.317 100 S CA -0.406 57.797 58.200 0.005 0.000 1.012 100 S CB 2.119 65.337 63.200 0.030 0.000 0.926 100 S HN 0.148 nan 8.310 nan 0.000 0.539 101 K N 1.044 121.425 120.400 -0.032 0.000 2.295 101 K HA 0.674 4.969 4.320 -0.042 0.000 0.239 101 K C -2.894 173.658 176.600 -0.080 0.000 0.991 101 K CA -2.240 54.018 56.287 -0.049 0.000 0.845 101 K CB 0.751 33.221 32.500 -0.050 0.000 1.197 101 K HN 0.399 nan 8.250 nan 0.000 0.441 102 P HA 0.066 nan 4.420 nan 0.000 0.266 102 P C -1.046 176.169 177.300 -0.141 0.000 1.195 102 P CA 0.123 63.139 63.100 -0.141 0.000 0.768 102 P CB 0.895 32.517 31.700 -0.129 0.000 0.838 103 A N 3.142 125.852 122.820 -0.183 0.000 3.369 103 A HA 0.319 4.614 4.320 -0.042 0.000 0.186 103 A C 0.020 177.529 177.584 -0.125 0.000 1.849 103 A CA -0.123 51.827 52.037 -0.145 0.000 0.881 103 A CB -0.083 18.809 19.000 -0.178 0.000 1.850 103 A HN 0.453 nan 8.150 nan 0.000 0.656 104 Q N 0.039 119.787 119.800 -0.086 0.000 2.352 104 Q HA 0.361 4.676 4.340 -0.042 0.000 0.260 104 Q C 0.598 176.578 176.000 -0.034 0.000 0.976 104 Q CA 0.588 56.375 55.803 -0.027 0.000 0.881 104 Q CB 0.838 29.619 28.738 0.073 0.000 1.235 104 Q HN 0.788 nan 8.270 nan 0.000 0.419 105 G N 0.826 109.503 108.800 -0.205 0.000 2.666 105 G HA2 0.275 4.210 3.960 -0.042 0.000 0.207 105 G HA3 0.275 4.210 3.960 -0.042 0.000 0.207 105 G C -0.582 174.199 174.900 -0.199 0.000 1.481 105 G CA -0.120 44.782 45.100 -0.330 0.000 1.071 105 G HN 0.634 nan 8.290 nan 0.000 0.572 106 Y N -1.395 118.923 120.300 0.031 0.000 2.875 106 Y HA -0.314 4.212 4.550 -0.040 0.000 0.467 106 Y C 2.414 178.307 175.900 -0.011 0.000 1.183 106 Y CA 0.826 58.923 58.100 -0.005 0.000 2.568 106 Y CB -1.681 36.772 38.460 -0.013 0.000 1.216 106 Y HN 0.764 nan 8.280 nan 0.000 0.629 107 G N -1.395 107.494 108.800 0.149 0.000 2.535 107 G HA2 -0.167 3.768 3.960 -0.042 0.000 0.218 107 G HA3 -0.167 3.768 3.960 -0.042 0.000 0.218 107 G C 0.860 175.849 174.900 0.149 0.000 1.122 107 G CA 1.222 46.410 45.100 0.147 0.000 0.769 107 G HN 0.545 nan 8.290 nan 0.000 0.549 108 Y N -0.361 120.118 120.300 0.299 0.000 2.490 108 Y HA 0.327 4.851 4.550 -0.042 0.000 0.281 108 Y C 1.728 177.659 175.900 0.052 0.000 1.174 108 Y CA -0.807 57.387 58.100 0.158 0.000 1.295 108 Y CB -0.062 38.450 38.460 0.086 0.000 1.062 108 Y HN 0.031 nan 8.280 nan 0.000 0.522 109 L N -0.571 120.716 121.223 0.106 0.000 4.367 109 L HA -0.360 3.955 4.340 -0.042 0.000 0.424 109 L C 1.422 178.190 176.870 -0.170 0.000 1.152 109 L CA 0.836 55.654 54.840 -0.037 0.000 0.974 109 L CB -2.068 39.981 42.059 -0.018 0.000 2.012 109 L HN 0.475 nan 8.230 nan 0.000 0.922 110 G N 0.137 108.839 108.800 -0.163 0.000 2.159 110 G HA2 -0.331 3.604 3.960 -0.042 0.000 0.256 110 G HA3 -0.331 3.604 3.960 -0.042 0.000 0.256 110 G C 0.521 175.165 174.900 -0.427 0.000 0.977 110 G CA 0.589 45.532 45.100 -0.261 0.000 0.652 110 G HN 0.878 nan 8.290 nan 0.000 0.531 111 I N -4.557 115.694 120.570 -0.532 0.000 4.439 111 I HA 0.649 4.794 4.170 -0.042 0.000 0.331 111 I C 0.089 175.589 176.117 -1.028 0.000 1.345 111 I CA -0.558 60.208 61.300 -0.891 0.000 1.193 111 I CB 0.320 37.546 38.000 -1.290 0.000 1.221 111 I HN -0.065 nan 8.210 nan 0.000 0.429 112 F N 1.031 120.771 119.950 -0.350 0.000 2.611 112 F HA 0.536 5.040 4.527 -0.039 0.000 0.324 112 F C 0.869 176.458 175.800 -0.351 0.000 1.061 112 F CA -0.941 56.758 58.000 -0.503 0.000 0.954 112 F CB 0.998 39.644 39.000 -0.590 0.000 1.301 112 F HN -0.243 nan 8.300 nan 0.000 0.482 113 N N 0.313 118.986 118.700 -0.045 0.000 2.250 113 N HA 0.092 4.807 4.740 -0.042 0.000 0.190 113 N C -0.711 174.475 175.510 -0.541 0.000 1.116 113 N CA 0.238 53.161 53.050 -0.213 0.000 0.881 113 N CB 0.110 38.594 38.487 -0.005 0.000 1.006 113 N HN 0.766 nan 8.380 nan 0.000 0.491 114 N N -1.594 116.741 118.700 -0.608 0.000 3.378 114 N HA 0.091 4.806 4.740 -0.042 0.000 0.294 114 N C -0.493 174.757 175.510 -0.433 0.000 1.544 114 N CA -0.547 52.151 53.050 -0.587 0.000 0.872 114 N CB 0.211 38.590 38.487 -0.179 0.000 1.670 114 N HN -0.190 nan 8.380 nan 0.000 0.551 115 S N -2.074 113.500 115.700 -0.209 0.000 2.574 115 S HA 0.310 4.755 4.470 -0.042 0.000 0.242 115 S C -0.217 174.255 174.600 -0.213 0.000 0.982 115 S CA -0.557 57.442 58.200 -0.336 0.000 0.977 115 S CB -0.408 62.582 63.200 -0.350 0.000 0.814 115 S HN 0.379 nan 8.310 nan 0.000 0.464 116 K N 1.633 121.964 120.400 -0.116 0.000 2.098 116 K HA 0.306 4.601 4.320 -0.042 0.000 0.257 116 K C -0.258 176.320 176.600 -0.038 0.000 0.999 116 K CA -0.314 55.940 56.287 -0.055 0.000 0.924 116 K CB 0.756 33.239 32.500 -0.029 0.000 1.028 116 K HN 0.378 nan 8.250 nan 0.000 0.466 117 Q N 1.847 121.626 119.800 -0.033 0.000 2.503 117 Q HA 0.071 4.386 4.340 -0.042 0.000 0.227 117 Q C -1.255 174.760 176.000 0.026 0.000 1.109 117 Q CA -0.138 55.658 55.803 -0.011 0.000 0.922 117 Q CB 0.476 29.197 28.738 -0.027 0.000 1.249 117 Q HN 0.296 nan 8.270 nan 0.000 0.530 118 D N 2.004 122.455 120.400 0.085 0.000 2.344 118 D HA 0.059 4.674 4.640 -0.042 0.000 0.239 118 D C 0.584 176.899 176.300 0.026 0.000 1.064 118 D CA -0.455 53.521 54.000 -0.041 0.000 0.829 118 D CB 1.069 41.675 40.800 -0.324 0.000 1.129 118 D HN 0.640 nan 8.370 nan 0.000 0.506 119 N N 1.702 120.409 118.700 0.012 0.000 2.364 119 N HA -0.211 4.504 4.740 -0.042 0.000 0.183 119 N C 1.237 176.772 175.510 0.043 0.000 1.022 119 N CA 1.231 54.311 53.050 0.049 0.000 0.883 119 N CB -0.495 38.013 38.487 0.035 0.000 0.965 119 N HN 0.262 nan 8.380 nan 0.000 0.438 120 S N -1.283 114.391 115.700 -0.043 0.000 2.481 120 S HA -0.063 4.382 4.470 -0.042 0.000 0.231 120 S C 1.533 176.130 174.600 -0.005 0.000 0.996 120 S CA -0.024 58.143 58.200 -0.054 0.000 0.942 120 S CB -0.633 62.491 63.200 -0.127 0.000 0.768 120 S HN 0.228 nan 8.310 nan 0.000 0.520 121 Y N 1.791 122.129 120.300 0.064 0.000 2.242 121 Y HA 0.038 4.562 4.550 -0.043 0.000 0.291 121 Y C 1.524 177.470 175.900 0.077 0.000 1.137 121 Y CA 0.828 58.981 58.100 0.088 0.000 1.181 121 Y CB -0.909 37.676 38.460 0.209 0.000 0.989 121 Y HN 0.360 nan 8.280 nan 0.000 0.527 122 Q N 0.266 120.218 119.800 0.254 0.000 2.434 122 Q HA -0.197 4.118 4.340 -0.042 0.000 0.299 122 Q C -0.658 175.444 176.000 0.170 0.000 1.286 122 Q CA 0.841 56.754 55.803 0.184 0.000 0.872 122 Q CB -2.120 26.710 28.738 0.154 0.000 1.193 122 Q HN 0.252 nan 8.270 nan 0.000 0.466 123 T N 0.613 115.283 114.554 0.193 0.000 2.861 123 T HA 0.648 4.973 4.350 -0.042 0.000 0.287 123 T C -0.700 174.092 174.700 0.154 0.000 1.003 123 T CA -0.681 61.494 62.100 0.124 0.000 0.977 123 T CB 1.906 70.750 68.868 -0.039 0.000 0.996 123 T HN 0.244 nan 8.240 nan 0.000 0.448 124 L N 2.721 124.015 121.223 0.119 0.000 2.362 124 L HA 0.858 5.173 4.340 -0.042 0.000 0.275 124 L C -0.324 176.632 176.870 0.144 0.000 0.998 124 L CA -0.177 54.747 54.840 0.141 0.000 0.820 124 L CB 1.192 43.324 42.059 0.123 0.000 1.270 124 L HN 0.879 nan 8.230 nan 0.000 0.415 125 G N 3.504 112.419 108.800 0.192 0.000 2.696 125 G HA2 0.582 4.517 3.960 -0.042 0.000 0.295 125 G HA3 0.582 4.517 3.960 -0.042 0.000 0.295 125 G C -1.908 173.141 174.900 0.249 0.000 1.398 125 G CA -0.350 44.875 45.100 0.208 0.000 0.920 125 G HN 0.338 nan 8.290 nan 0.000 0.492 126 V N 1.671 121.774 119.914 0.316 0.000 2.349 126 V HA 0.366 4.461 4.120 -0.042 0.000 0.284 126 V C 0.042 176.178 176.094 0.070 0.000 1.014 126 V CA -0.732 61.694 62.300 0.210 0.000 0.826 126 V CB 0.806 32.826 31.823 0.329 0.000 1.009 126 V HN 0.947 nan 8.190 nan 0.000 0.431 127 E N 4.022 124.172 120.200 -0.083 0.000 2.250 127 E HA 0.661 4.986 4.350 -0.042 0.000 0.269 127 E C -1.476 174.826 176.600 -0.497 0.000 1.018 127 E CA -0.703 55.633 56.400 -0.108 0.000 0.873 127 E CB 1.596 31.326 29.700 0.050 0.000 1.134 127 E HN 0.406 nan 8.360 nan 0.000 0.403 128 F N 1.086 121.108 119.950 0.120 0.000 2.686 128 F HA 0.209 4.711 4.527 -0.043 0.000 0.365 128 F C -0.467 175.397 175.800 0.107 0.000 1.196 128 F CA -0.971 57.138 58.000 0.182 0.000 1.198 128 F CB 1.199 40.264 39.000 0.107 0.000 1.454 128 F HN 0.415 nan 8.300 nan 0.000 0.539 129 D N 1.391 121.803 120.400 0.021 0.000 2.295 129 D HA 0.145 4.760 4.640 -0.042 0.000 0.248 129 D C 1.095 177.295 176.300 -0.167 0.000 1.154 129 D CA 0.193 54.104 54.000 -0.148 0.000 0.857 129 D CB 1.486 42.002 40.800 -0.474 0.000 1.117 129 D HN 0.540 nan 8.370 nan 0.000 0.468 130 T N 0.806 115.374 114.554 0.022 0.000 3.040 130 T HA 0.188 4.513 4.350 -0.042 0.000 0.250 130 T C 0.385 175.147 174.700 0.104 0.000 1.058 130 T CA -0.394 61.736 62.100 0.050 0.000 0.988 130 T CB -0.068 68.889 68.868 0.148 0.000 0.993 130 T HN 0.233 nan 8.240 nan 0.000 0.519 131 F N 1.758 121.684 119.950 -0.041 0.000 2.529 131 F HA 0.634 5.136 4.527 -0.042 0.000 0.320 131 F C -0.301 175.456 175.800 -0.070 0.000 1.118 131 F CA -1.195 56.777 58.000 -0.045 0.000 0.915 131 F CB 2.288 41.267 39.000 -0.034 0.000 1.161 131 F HN -0.067 nan 8.300 nan 0.000 0.445 132 S N 5.193 120.421 115.700 -0.787 0.000 2.494 132 S HA 0.312 4.757 4.470 -0.042 0.000 0.312 132 S C -0.269 173.940 174.600 -0.650 0.000 1.121 132 S CA -0.410 57.465 58.200 -0.543 0.000 1.068 132 S CB -0.780 62.169 63.200 -0.418 0.000 1.141 132 S HN 0.767 nan 8.310 nan 0.000 0.527 133 N N 5.052 123.448 118.700 -0.508 0.000 2.379 133 N HA 0.312 5.027 4.740 -0.042 0.000 0.260 133 N C -1.461 173.635 175.510 -0.691 0.000 1.254 133 N CA -1.511 51.099 53.050 -0.733 0.000 0.958 133 N CB 0.331 37.819 38.487 -1.665 0.000 1.208 133 N HN 0.325 nan 8.380 nan 0.000 0.532 134 P HA -0.112 nan 4.420 nan 0.000 0.222 134 P C 0.273 177.510 177.300 -0.105 0.000 1.147 134 P CA 1.275 64.233 63.100 -0.238 0.000 0.790 134 P CB -0.052 31.599 31.700 -0.082 0.000 0.780 135 W N -0.585 120.727 121.300 0.020 0.000 3.197 135 W HA 0.358 4.993 4.660 -0.041 0.000 0.274 135 W C -0.176 176.343 176.519 -0.000 0.000 1.297 135 W CA -0.579 56.774 57.345 0.013 0.000 1.662 135 W CB -0.932 28.544 29.460 0.027 0.000 1.106 135 W HN -0.276 nan 8.180 nan 0.000 0.663 136 D N 2.505 122.822 120.400 -0.140 0.000 2.294 136 D HA 0.230 4.845 4.640 -0.042 0.000 0.250 136 D C -1.899 174.336 176.300 -0.107 0.000 1.058 136 D CA -1.591 52.377 54.000 -0.054 0.000 0.950 136 D CB 1.061 41.817 40.800 -0.074 0.000 1.158 136 D HN -0.175 nan 8.370 nan 0.000 0.453 137 P HA 0.147 nan 4.420 nan 0.000 0.274 137 P C -2.010 175.206 177.300 -0.140 0.000 1.246 137 P CA -1.048 61.953 63.100 -0.165 0.000 0.795 137 P CB 0.483 32.038 31.700 -0.243 0.000 1.006 138 P HA -0.098 nan 4.420 nan 0.000 0.221 138 P C 0.054 177.306 177.300 -0.080 0.000 1.150 138 P CA 1.289 64.328 63.100 -0.102 0.000 0.800 138 P CB 0.249 31.900 31.700 -0.081 0.000 0.787 139 Q N 0.888 120.657 119.800 -0.052 0.000 2.288 139 Q HA 0.376 4.691 4.340 -0.042 0.000 0.258 139 Q C 0.019 176.066 176.000 0.079 0.000 0.957 139 Q CA -0.172 55.624 55.803 -0.012 0.000 0.919 139 Q CB 0.933 29.670 28.738 -0.002 0.000 1.185 139 Q HN 0.042 nan 8.270 nan 0.000 0.408 140 V N -0.261 119.658 119.914 0.009 0.000 2.925 140 V HA 0.795 4.890 4.120 -0.042 0.000 0.311 140 V C -2.497 173.504 176.094 -0.155 0.000 1.104 140 V CA -2.306 59.979 62.300 -0.026 0.000 0.954 140 V CB 1.722 33.505 31.823 -0.066 0.000 1.022 140 V HN 0.694 nan 8.190 nan 0.000 0.427 141 P HA 0.471 nan 4.420 nan 0.000 0.276 141 P C -1.222 175.870 177.300 -0.347 0.000 1.252 141 P CA 0.132 62.965 63.100 -0.446 0.000 0.802 141 P CB 0.652 31.893 31.700 -0.766 0.000 1.035 142 H N -1.248 117.808 119.070 -0.024 0.000 3.012 142 H HA 0.514 5.045 4.556 -0.042 0.000 0.367 142 H C -0.946 174.576 175.328 0.323 0.000 1.211 142 H CA -1.016 55.150 56.048 0.196 0.000 1.139 142 H CB 0.784 30.597 29.762 0.086 0.000 1.838 142 H HN 0.185 nan 8.280 nan 0.000 0.550 143 I N 1.395 122.208 120.570 0.404 0.000 2.440 143 I HA 0.500 4.645 4.170 -0.042 0.000 0.294 143 I C 0.648 176.842 176.117 0.128 0.000 0.995 143 I CA -0.242 61.085 61.300 0.045 0.000 1.306 143 I CB 1.698 39.669 38.000 -0.048 0.000 1.407 143 I HN 0.774 nan 8.210 nan 0.000 0.501 144 G N 5.864 114.678 108.800 0.023 0.000 2.667 144 G HA2 0.686 4.621 3.960 -0.042 0.000 0.298 144 G HA3 0.686 4.621 3.960 -0.042 0.000 0.298 144 G C -1.171 173.769 174.900 0.067 0.000 1.377 144 G CA -0.523 44.644 45.100 0.112 0.000 0.964 144 G HN 0.456 nan 8.290 nan 0.000 0.493 145 I N 1.956 122.582 120.570 0.093 0.000 2.307 145 I HA 0.235 4.380 4.170 -0.042 0.000 0.289 145 I C -0.947 175.238 176.117 0.114 0.000 1.021 145 I CA -0.716 60.652 61.300 0.114 0.000 1.224 145 I CB 1.594 39.666 38.000 0.118 0.000 1.376 145 I HN 0.219 nan 8.210 nan 0.000 0.470 146 D N 6.771 127.255 120.400 0.139 0.000 2.280 146 D HA 0.343 4.958 4.640 -0.042 0.000 0.236 146 D C -0.469 175.923 176.300 0.153 0.000 1.082 146 D CA -0.148 53.933 54.000 0.134 0.000 0.834 146 D CB 2.455 43.383 40.800 0.214 0.000 1.100 146 D HN 0.044 nan 8.370 nan 0.000 0.486 147 V N 3.982 123.954 119.914 0.096 0.000 2.305 147 V HA 0.185 4.280 4.120 -0.042 0.000 0.275 147 V C 0.222 176.370 176.094 0.090 0.000 1.020 147 V CA -0.819 61.545 62.300 0.107 0.000 0.811 147 V CB 0.640 32.512 31.823 0.081 0.000 1.031 147 V HN 0.531 nan 8.190 nan 0.000 0.439 148 N N 1.839 120.646 118.700 0.177 0.000 2.741 148 N HA -0.182 4.533 4.740 -0.042 0.000 0.251 148 N C -0.032 175.475 175.510 -0.004 0.000 1.112 148 N CA 1.600 54.788 53.050 0.229 0.000 0.750 148 N CB -0.672 37.933 38.487 0.197 0.000 1.119 148 N HN 0.812 nan 8.380 nan 0.000 0.561 149 S N -1.288 114.152 115.700 -0.434 0.000 2.565 149 S HA 0.449 4.894 4.470 -0.042 0.000 0.274 149 S C 0.272 174.187 174.600 -1.143 0.000 1.144 149 S CA -0.659 57.009 58.200 -0.886 0.000 0.849 149 S CB 0.818 63.799 63.200 -0.365 0.000 1.103 149 S HN 0.021 nan 8.310 nan 0.000 0.455 150 I N 2.676 122.503 120.570 -1.239 0.000 3.111 150 I HA 0.276 4.421 4.170 -0.042 0.000 0.272 150 I C 0.839 176.742 176.117 -0.357 0.000 1.268 150 I CA 0.711 61.596 61.300 -0.691 0.000 1.467 150 I CB -0.143 37.480 38.000 -0.628 0.000 1.087 150 I HN 0.505 nan 8.210 nan 0.000 0.467 151 R N 1.200 121.489 120.500 -0.351 0.000 2.308 151 R HA 0.259 4.574 4.340 -0.042 0.000 0.325 151 R C 0.278 176.559 176.300 -0.032 0.000 1.161 151 R CA -0.174 55.873 56.100 -0.089 0.000 1.022 151 R CB -0.000 30.254 30.300 -0.076 0.000 1.091 151 R HN 0.192 nan 8.270 nan 0.000 0.497 152 S N 2.898 118.627 115.700 0.048 0.000 2.558 152 S HA -0.031 4.414 4.470 -0.042 0.000 0.291 152 S C 1.838 176.462 174.600 0.039 0.000 1.306 152 S CA -0.295 57.938 58.200 0.056 0.000 1.056 152 S CB 0.410 63.670 63.200 0.099 0.000 0.836 152 S HN 0.642 nan 8.310 nan 0.000 0.504 153 I N -1.590 119.005 120.570 0.042 0.000 3.251 153 I HA 0.335 4.480 4.170 -0.042 0.000 0.277 153 I C 0.463 176.606 176.117 0.042 0.000 1.268 153 I CA 0.484 61.807 61.300 0.038 0.000 1.449 153 I CB -0.034 37.992 38.000 0.044 0.000 1.083 153 I HN 0.319 nan 8.210 nan 0.000 0.464 154 K N 1.422 121.852 120.400 0.051 0.000 2.569 154 K HA 0.437 4.732 4.320 -0.042 0.000 0.259 154 K C -0.849 175.785 176.600 0.057 0.000 0.932 154 K CA -0.184 56.133 56.287 0.050 0.000 0.833 154 K CB 1.673 34.210 32.500 0.061 0.000 1.340 154 K HN 0.285 nan 8.250 nan 0.000 0.429 155 T N 0.285 114.863 114.554 0.040 0.000 2.906 155 T HA 0.680 5.005 4.350 -0.042 0.000 0.295 155 T C -1.247 173.498 174.700 0.076 0.000 1.075 155 T CA -0.768 61.362 62.100 0.050 0.000 1.005 155 T CB 1.837 70.655 68.868 -0.084 0.000 1.136 155 T HN 0.351 nan 8.240 nan 0.000 0.498 156 Q N 1.314 121.198 119.800 0.140 0.000 2.295 156 Q HA 0.514 4.829 4.340 -0.042 0.000 0.259 156 Q C -3.159 172.987 176.000 0.244 0.000 0.966 156 Q CA -1.769 54.136 55.803 0.171 0.000 0.763 156 Q CB 2.113 30.958 28.738 0.178 0.000 1.283 156 Q HN 0.439 nan 8.270 nan 0.000 0.445 157 P HA 0.328 nan 4.420 nan 0.000 0.271 157 P C -1.180 176.222 177.300 0.170 0.000 1.218 157 P CA -0.026 63.182 63.100 0.181 0.000 0.780 157 P CB 0.276 32.041 31.700 0.107 0.000 0.901 158 F N -0.886 118.977 119.950 -0.146 0.000 2.626 158 F HA 0.565 5.067 4.527 -0.041 0.000 0.311 158 F C -1.017 174.680 175.800 -0.172 0.000 1.088 158 F CA -1.447 56.230 58.000 -0.538 0.000 0.949 158 F CB 1.509 39.856 39.000 -1.088 0.000 1.322 158 F HN 0.163 nan 8.300 nan 0.000 0.461 159 Q N 2.677 122.521 119.800 0.073 0.000 2.278 159 Q HA 0.487 4.802 4.340 -0.042 0.000 0.257 159 Q C -1.351 174.750 176.000 0.169 0.000 0.928 159 Q CA -1.050 54.802 55.803 0.081 0.000 0.932 159 Q CB 1.618 30.465 28.738 0.182 0.000 1.221 159 Q HN 0.891 nan 8.270 nan 0.000 0.434 160 L N 4.010 125.233 121.223 -0.001 0.000 2.367 160 L HA 0.171 4.486 4.340 -0.042 0.000 0.275 160 L C -0.569 176.249 176.870 -0.087 0.000 1.129 160 L CA 0.496 55.395 54.840 0.099 0.000 0.839 160 L CB 0.912 43.003 42.059 0.053 0.000 1.133 160 L HN 0.593 nan 8.230 nan 0.000 0.453 161 D N 3.975 124.142 120.400 -0.389 0.000 2.485 161 D HA 0.072 4.687 4.640 -0.042 0.000 0.221 161 D C -0.371 175.812 176.300 -0.196 0.000 1.112 161 D CA -0.363 53.346 54.000 -0.485 0.000 0.911 161 D CB 0.074 40.227 40.800 -1.079 0.000 1.019 161 D HN 0.452 nan 8.370 nan 0.000 0.516 162 N N 1.567 120.224 118.700 -0.071 0.000 2.236 162 N HA -0.045 4.670 4.740 -0.042 0.000 0.274 162 N C 1.400 176.920 175.510 0.017 0.000 1.339 162 N CA 1.568 54.619 53.050 0.001 0.000 0.845 162 N CB 0.286 38.770 38.487 -0.005 0.000 1.091 162 N HN 0.685 nan 8.380 nan 0.000 0.489 163 G N 2.008 110.849 108.800 0.068 0.000 2.189 163 G HA2 -0.262 3.673 3.960 -0.042 0.000 0.267 163 G HA3 -0.262 3.673 3.960 -0.042 0.000 0.267 163 G C 0.019 174.972 174.900 0.089 0.000 0.975 163 G CA 0.216 45.364 45.100 0.080 0.000 0.644 163 G HN 0.616 nan 8.290 nan 0.000 0.537 164 Q N -0.134 119.718 119.800 0.086 0.000 2.260 164 Q HA 0.571 4.886 4.340 -0.042 0.000 0.242 164 Q C 0.542 176.658 176.000 0.193 0.000 0.932 164 Q CA -0.612 55.250 55.803 0.098 0.000 0.891 164 Q CB 1.825 30.579 28.738 0.027 0.000 1.222 164 Q HN 0.218 nan 8.270 nan 0.000 0.453 165 V N 1.410 121.382 119.914 0.096 0.000 2.508 165 V HA 0.387 4.482 4.120 -0.042 0.000 0.281 165 V C 0.060 176.095 176.094 -0.100 0.000 1.041 165 V CA -0.346 61.953 62.300 -0.001 0.000 1.016 165 V CB 0.801 32.557 31.823 -0.112 0.000 0.984 165 V HN 0.795 nan 8.190 nan 0.000 0.478 166 A N 5.345 127.873 122.820 -0.487 0.000 2.317 166 A HA 0.714 5.009 4.320 -0.042 0.000 0.327 166 A C -0.232 176.963 177.584 -0.648 0.000 1.178 166 A CA -0.795 50.709 52.037 -0.888 0.000 0.817 166 A CB 0.630 18.677 19.000 -1.589 0.000 1.189 166 A HN 0.749 nan 8.150 nan 0.000 0.489 167 N N 0.853 119.277 118.700 -0.459 0.000 2.421 167 N HA 0.530 5.245 4.740 -0.042 0.000 0.285 167 N C -1.040 174.254 175.510 -0.360 0.000 1.027 167 N CA -0.181 52.681 53.050 -0.312 0.000 0.918 167 N CB 1.883 40.260 38.487 -0.182 0.000 1.152 167 N HN 0.316 nan 8.380 nan 0.000 0.485 168 V N 1.785 121.437 119.914 -0.437 0.000 2.680 168 V HA 0.529 4.624 4.120 -0.042 0.000 0.309 168 V C -0.201 175.678 176.094 -0.357 0.000 1.052 168 V CA -0.771 61.237 62.300 -0.488 0.000 0.908 168 V CB 2.235 33.475 31.823 -0.972 0.000 1.001 168 V HN 0.291 nan 8.190 nan 0.000 0.431 169 V N 5.730 125.525 119.914 -0.199 0.000 2.525 169 V HA 0.561 4.656 4.120 -0.042 0.000 0.299 169 V C -0.608 175.430 176.094 -0.093 0.000 1.034 169 V CA -0.323 61.899 62.300 -0.130 0.000 0.863 169 V CB 1.822 33.583 31.823 -0.104 0.000 0.999 169 V HN 0.705 nan 8.190 nan 0.000 0.423 170 I N 4.548 125.070 120.570 -0.081 0.000 2.418 170 I HA 0.571 4.715 4.170 -0.042 0.000 0.287 170 I C -0.395 175.643 176.117 -0.133 0.000 1.008 170 I CA -0.508 60.762 61.300 -0.050 0.000 1.104 170 I CB 1.981 40.009 38.000 0.047 0.000 1.264 170 I HN 0.512 nan 8.210 nan 0.000 0.438 171 K N 5.359 125.572 120.400 -0.312 0.000 2.422 171 K HA 0.483 4.778 4.320 -0.042 0.000 0.251 171 K C -1.977 174.374 176.600 -0.415 0.000 0.933 171 K CA -0.723 55.286 56.287 -0.462 0.000 0.798 171 K CB 2.308 34.372 32.500 -0.726 0.000 1.238 171 K HN 0.484 nan 8.250 nan 0.000 0.428 172 Y N 2.874 122.789 120.300 -0.642 0.000 2.326 172 Y HA 0.318 4.843 4.550 -0.042 0.000 0.329 172 Y C -1.350 174.344 175.900 -0.343 0.000 0.973 172 Y CA -0.879 56.879 58.100 -0.571 0.000 1.162 172 Y CB 1.404 39.157 38.460 -1.178 0.000 1.147 172 Y HN 0.563 nan 8.280 nan 0.000 0.456 173 D N 5.585 125.582 120.400 -0.671 0.000 2.412 173 D HA 0.304 4.919 4.640 -0.042 0.000 0.224 173 D C 0.684 176.548 176.300 -0.727 0.000 1.093 173 D CA 0.165 53.874 54.000 -0.485 0.000 0.850 173 D CB 1.979 42.633 40.800 -0.244 0.000 1.046 173 D HN 0.827 nan 8.370 nan 0.000 0.507 174 A N 2.557 125.088 122.820 -0.483 0.000 1.940 174 A HA -0.207 4.088 4.320 -0.042 0.000 0.219 174 A C 2.170 179.647 177.584 -0.180 0.000 1.176 174 A CA 1.929 53.806 52.037 -0.268 0.000 0.631 174 A CB -0.296 18.708 19.000 0.007 0.000 0.814 174 A HN 0.552 nan 8.150 nan 0.000 0.446 175 S N 0.423 116.030 115.700 -0.155 0.000 2.368 175 S HA -0.172 4.273 4.470 -0.042 0.000 0.225 175 S C 1.996 176.528 174.600 -0.113 0.000 1.030 175 S CA 1.860 59.998 58.200 -0.103 0.000 0.999 175 S CB -0.836 62.314 63.200 -0.084 0.000 0.844 175 S HN 0.986 nan 8.310 nan 0.000 0.459 176 S N 0.707 116.312 115.700 -0.159 0.000 2.517 176 S HA 0.289 4.734 4.470 -0.042 0.000 0.214 176 S C 0.612 175.125 174.600 -0.146 0.000 0.991 176 S CA 0.073 58.192 58.200 -0.136 0.000 0.906 176 S CB -0.524 62.592 63.200 -0.140 0.000 0.789 176 S HN 0.557 nan 8.310 nan 0.000 0.513 177 K N 0.267 120.523 120.400 -0.240 0.000 3.281 177 K HA -0.119 4.176 4.320 -0.042 0.000 0.295 177 K C -0.790 175.741 176.600 -0.115 0.000 1.233 177 K CA 0.776 56.954 56.287 -0.182 0.000 0.866 177 K CB -2.066 30.439 32.500 0.008 0.000 1.265 177 K HN 0.545 nan 8.250 nan 0.000 0.482 178 I N 1.657 122.087 120.570 -0.233 0.000 2.331 178 I HA 0.161 4.306 4.170 -0.042 0.000 0.292 178 I C 0.051 176.211 176.117 0.072 0.000 0.998 178 I CA -0.985 60.279 61.300 -0.060 0.000 1.267 178 I CB 0.896 38.829 38.000 -0.112 0.000 1.386 178 I HN -0.018 nan 8.210 nan 0.000 0.476 179 L N 8.703 130.080 121.223 0.256 0.000 2.262 179 L HA 0.381 4.696 4.340 -0.042 0.000 0.288 179 L C -0.521 176.521 176.870 0.287 0.000 1.035 179 L CA 0.025 55.067 54.840 0.337 0.000 0.820 179 L CB 0.145 42.411 42.059 0.344 0.000 1.204 179 L HN 0.582 nan 8.230 nan 0.000 0.424 180 H N 3.564 122.664 119.070 0.050 0.000 2.489 180 H HA 0.931 5.462 4.556 -0.041 0.000 0.343 180 H C -0.895 174.464 175.328 0.051 0.000 1.086 180 H CA -0.951 55.120 56.048 0.038 0.000 1.198 180 H CB 1.392 31.155 29.762 0.002 0.000 1.490 180 H HN 0.733 nan 8.280 nan 0.000 0.504 181 A N 3.120 126.027 122.820 0.145 0.000 2.365 181 A HA 0.661 4.956 4.320 -0.042 0.000 0.318 181 A C -1.111 176.531 177.584 0.097 0.000 1.091 181 A CA -0.787 51.306 52.037 0.094 0.000 0.763 181 A CB 1.599 20.676 19.000 0.129 0.000 1.248 181 A HN 0.532 nan 8.150 nan 0.000 0.442 182 V N 2.011 121.960 119.914 0.059 0.000 2.709 182 V HA 0.590 4.685 4.120 -0.042 0.000 0.308 182 V C -0.747 175.358 176.094 0.018 0.000 1.062 182 V CA -0.433 61.897 62.300 0.050 0.000 0.901 182 V CB 1.681 33.513 31.823 0.015 0.000 1.003 182 V HN 0.872 nan 8.190 nan 0.000 0.425 183 L N 5.008 126.255 121.223 0.041 0.000 2.381 183 L HA 0.865 5.180 4.340 -0.042 0.000 0.274 183 L C -1.349 175.499 176.870 -0.036 0.000 0.988 183 L CA -0.335 54.472 54.840 -0.055 0.000 0.824 183 L CB 1.831 43.834 42.059 -0.094 0.000 1.263 183 L HN 0.498 nan 8.230 nan 0.000 0.410 184 V N 4.426 124.241 119.914 -0.165 0.000 2.588 184 V HA 0.377 4.472 4.120 -0.042 0.000 0.304 184 V C -1.291 174.689 176.094 -0.189 0.000 1.042 184 V CA -0.527 61.708 62.300 -0.108 0.000 0.877 184 V CB 1.836 33.609 31.823 -0.084 0.000 0.996 184 V HN 0.511 nan 8.190 nan 0.000 0.425 185 Y N 5.726 126.026 120.300 0.001 0.000 2.491 185 Y HA 0.373 4.899 4.550 -0.041 0.000 0.334 185 Y C -1.751 174.137 175.900 -0.020 0.000 0.969 185 Y CA -2.283 55.813 58.100 -0.008 0.000 1.241 185 Y CB 1.763 40.261 38.460 0.064 0.000 1.105 185 Y HN 0.494 nan 8.280 nan 0.000 0.503 186 P HA -0.212 nan 4.420 nan 0.000 0.216 186 P C 1.644 178.978 177.300 0.057 0.000 1.150 186 P CA 2.169 65.299 63.100 0.049 0.000 0.837 186 P CB 0.321 32.028 31.700 0.012 0.000 0.786 187 S N -0.450 115.299 115.700 0.081 0.000 2.365 187 S HA -0.188 4.257 4.470 -0.042 0.000 0.225 187 S C 2.027 176.643 174.600 0.026 0.000 1.039 187 S CA 2.042 60.266 58.200 0.039 0.000 1.033 187 S CB -1.577 61.637 63.200 0.022 0.000 0.887 187 S HN 0.300 nan 8.310 nan 0.000 0.447 188 S N -0.390 115.337 115.700 0.045 0.000 2.511 188 S HA 0.520 4.965 4.470 -0.042 0.000 0.214 188 S C 1.611 176.235 174.600 0.040 0.000 0.997 188 S CA 0.494 58.712 58.200 0.029 0.000 0.908 188 S CB -0.063 63.145 63.200 0.014 0.000 0.803 188 S HN 1.581 nan 8.310 nan 0.000 0.504 189 G N 1.265 110.101 108.800 0.059 0.000 2.159 189 G HA2 -0.129 3.806 3.960 -0.042 0.000 0.256 189 G HA3 -0.129 3.806 3.960 -0.042 0.000 0.256 189 G C 0.282 175.189 174.900 0.011 0.000 0.977 189 G CA -0.043 45.074 45.100 0.029 0.000 0.652 189 G HN 1.316 nan 8.290 nan 0.000 0.531 190 A N -0.106 122.744 122.820 0.051 0.000 2.477 190 A HA 0.667 4.962 4.320 -0.042 0.000 0.246 190 A C 0.355 177.855 177.584 -0.140 0.000 1.078 190 A CA 0.373 52.381 52.037 -0.049 0.000 0.770 190 A CB 0.252 19.310 19.000 0.096 0.000 1.011 190 A HN 0.873 nan 8.150 nan 0.000 0.494 191 I N 2.044 122.403 120.570 -0.352 0.000 2.466 191 I HA 0.398 4.543 4.170 -0.042 0.000 0.289 191 I C -1.344 174.502 176.117 -0.451 0.000 1.026 191 I CA -0.349 60.791 61.300 -0.268 0.000 1.078 191 I CB 1.655 39.575 38.000 -0.133 0.000 1.249 191 I HN 0.640 nan 8.210 nan 0.000 0.429 192 Y N 3.119 123.444 120.300 0.042 0.000 2.446 192 Y HA 0.614 5.139 4.550 -0.042 0.000 0.345 192 Y C 0.260 176.188 175.900 0.046 0.000 0.984 192 Y CA -0.792 57.347 58.100 0.065 0.000 1.058 192 Y CB 2.378 40.889 38.460 0.085 0.000 1.220 192 Y HN 0.380 nan 8.280 nan 0.000 0.455 193 T N 4.352 119.028 114.554 0.204 0.000 2.912 193 T HA 0.753 5.078 4.350 -0.042 0.000 0.299 193 T C -1.681 173.103 174.700 0.140 0.000 1.052 193 T CA -0.548 61.636 62.100 0.141 0.000 0.996 193 T CB 0.894 69.817 68.868 0.092 0.000 1.070 193 T HN 0.668 nan 8.240 nan 0.000 0.465 194 I N 2.807 123.453 120.570 0.127 0.000 2.752 194 I HA 0.772 4.917 4.170 -0.042 0.000 0.295 194 I C -1.648 174.540 176.117 0.119 0.000 1.219 194 I CA -0.619 60.750 61.300 0.115 0.000 1.030 194 I CB 1.762 39.828 38.000 0.111 0.000 1.259 194 I HN 0.880 nan 8.210 nan 0.000 0.423 195 A N 4.986 127.866 122.820 0.100 0.000 2.574 195 A HA 0.864 5.159 4.320 -0.042 0.000 0.297 195 A C -1.531 176.103 177.584 0.083 0.000 1.062 195 A CA -0.390 51.708 52.037 0.102 0.000 0.686 195 A CB 2.091 21.130 19.000 0.064 0.000 1.285 195 A HN 0.645 nan 8.150 nan 0.000 0.403 196 E N 0.541 120.799 120.200 0.097 0.000 2.390 196 E HA 0.555 4.879 4.350 -0.042 0.000 0.280 196 E C -1.743 174.916 176.600 0.098 0.000 0.992 196 E CA -0.484 55.966 56.400 0.084 0.000 0.790 196 E CB 1.247 31.000 29.700 0.089 0.000 1.248 196 E HN 0.585 nan 8.360 nan 0.000 0.447 197 I N 2.441 123.056 120.570 0.076 0.000 2.416 197 I HA 0.357 4.502 4.170 -0.042 0.000 0.288 197 I C -0.556 175.631 176.117 0.116 0.000 1.051 197 I CA -0.573 60.777 61.300 0.083 0.000 1.375 197 I CB 0.836 38.862 38.000 0.044 0.000 1.407 197 I HN 0.177 nan 8.210 nan 0.000 0.516 198 V N 5.319 125.345 119.914 0.188 0.000 2.524 198 V HA 0.205 4.300 4.120 -0.042 0.000 0.297 198 V C -0.619 175.604 176.094 0.215 0.000 1.035 198 V CA -0.686 61.722 62.300 0.180 0.000 0.867 198 V CB 1.976 33.906 31.823 0.178 0.000 1.004 198 V HN 0.594 nan 8.190 nan 0.000 0.426 199 D N 3.527 123.989 120.400 0.103 0.000 2.456 199 D HA 0.215 4.830 4.640 -0.042 0.000 0.219 199 D C 1.170 177.452 176.300 -0.031 0.000 1.126 199 D CA -0.203 53.834 54.000 0.062 0.000 0.890 199 D CB 1.849 42.647 40.800 -0.002 0.000 1.025 199 D HN 0.434 nan 8.370 nan 0.000 0.511 200 V N 2.496 122.378 119.914 -0.054 0.000 2.688 200 V HA -0.187 3.908 4.120 -0.042 0.000 0.256 200 V C 1.900 177.797 176.094 -0.328 0.000 1.084 200 V CA 1.152 63.361 62.300 -0.151 0.000 1.103 200 V CB -0.594 31.135 31.823 -0.157 0.000 0.688 200 V HN 0.339 nan 8.190 nan 0.000 0.480 201 K N 0.166 120.236 120.400 -0.549 0.000 2.209 201 K HA -0.117 4.178 4.320 -0.042 0.000 0.204 201 K C 2.242 178.504 176.600 -0.562 0.000 1.048 201 K CA 1.764 57.389 56.287 -1.103 0.000 0.940 201 K CB -0.155 31.721 32.500 -1.040 0.000 0.729 201 K HN 0.653 nan 8.250 nan 0.000 0.451 202 Q N -0.297 119.344 119.800 -0.266 0.000 2.424 202 Q HA 0.001 4.316 4.340 -0.042 0.000 0.204 202 Q C 1.595 177.579 176.000 -0.026 0.000 0.933 202 Q CA 0.445 56.184 55.803 -0.107 0.000 0.929 202 Q CB 0.676 29.377 28.738 -0.061 0.000 1.037 202 Q HN 0.094 nan 8.270 nan 0.000 0.511 203 V N -0.116 119.783 119.914 -0.025 0.000 2.840 203 V HA 0.096 4.191 4.120 -0.042 0.000 0.234 203 V C 0.881 177.039 176.094 0.108 0.000 1.159 203 V CA 0.443 62.773 62.300 0.051 0.000 1.194 203 V CB 0.206 32.058 31.823 0.050 0.000 0.971 203 V HN 0.122 nan 8.190 nan 0.000 0.494 204 L N 2.273 123.568 121.223 0.121 0.000 2.375 204 L HA 0.443 4.758 4.340 -0.042 0.000 0.268 204 L C -2.293 174.833 176.870 0.428 0.000 1.058 204 L CA -1.744 53.229 54.840 0.222 0.000 0.803 204 L CB 0.895 43.070 42.059 0.194 0.000 1.212 204 L HN 0.119 nan 8.230 nan 0.000 0.451 205 P HA 0.144 nan 4.420 nan 0.000 0.276 205 P C -0.198 177.265 177.300 0.271 0.000 1.261 205 P CA -0.447 62.849 63.100 0.328 0.000 0.800 205 P CB 0.921 32.740 31.700 0.198 0.000 1.066 206 E N -0.383 119.763 120.200 -0.090 0.000 2.118 206 E HA -0.147 4.178 4.350 -0.042 0.000 0.195 206 E C -0.145 176.350 176.600 -0.175 0.000 0.992 206 E CA 1.514 57.654 56.400 -0.434 0.000 0.804 206 E CB -0.099 29.306 29.700 -0.492 0.000 0.741 206 E HN 0.464 nan 8.360 nan 0.000 0.458 207 W N 0.446 121.747 121.300 0.003 0.000 2.587 207 W HA 0.399 5.037 4.660 -0.037 0.000 0.324 207 W C -0.467 176.074 176.519 0.035 0.000 1.040 207 W CA -0.784 56.573 57.345 0.020 0.000 1.222 207 W CB 1.387 30.805 29.460 -0.070 0.000 1.381 207 W HN -0.258 nan 8.180 nan 0.000 0.483 208 V N -0.772 119.282 119.914 0.233 0.000 3.130 208 V HA 0.641 4.736 4.120 -0.042 0.000 0.310 208 V C -1.133 175.007 176.094 0.076 0.000 1.158 208 V CA -1.051 61.325 62.300 0.126 0.000 1.029 208 V CB 2.187 34.044 31.823 0.057 0.000 1.057 208 V HN 0.330 nan 8.190 nan 0.000 0.436 209 D N 1.462 121.865 120.400 0.005 0.000 2.163 209 D HA 0.634 5.249 4.640 -0.042 0.000 0.248 209 D C -0.283 175.891 176.300 -0.211 0.000 1.035 209 D CA 0.021 53.988 54.000 -0.054 0.000 0.872 209 D CB 1.960 42.734 40.800 -0.043 0.000 1.183 209 D HN 1.009 nan 8.370 nan 0.000 0.445 210 V N -0.379 119.394 119.914 -0.235 0.000 2.513 210 V HA 1.033 5.128 4.120 -0.042 0.000 0.299 210 V C 0.248 176.152 176.094 -0.316 0.000 1.035 210 V CA -0.349 61.714 62.300 -0.395 0.000 0.889 210 V CB 1.314 32.898 31.823 -0.399 0.000 0.988 210 V HN 0.567 nan 8.190 nan 0.000 0.440 211 G N 3.182 111.511 108.800 -0.786 0.000 2.606 211 G HA2 0.660 4.595 3.960 -0.042 0.000 0.300 211 G HA3 0.660 4.595 3.960 -0.042 0.000 0.300 211 G C -1.894 172.544 174.900 -0.770 0.000 1.360 211 G CA -1.024 43.679 45.100 -0.661 0.000 0.783 211 G HN 0.893 nan 8.290 nan 0.000 0.484 212 L N 0.473 121.396 121.223 -0.499 0.000 2.386 212 L HA 0.775 5.090 4.340 -0.042 0.000 0.271 212 L C -0.146 176.678 176.870 -0.078 0.000 0.993 212 L CA -0.865 53.752 54.840 -0.371 0.000 0.819 212 L CB 2.282 43.901 42.059 -0.733 0.000 1.294 212 L HN 0.574 nan 8.230 nan 0.000 0.414 213 S N 0.882 116.571 115.700 -0.019 0.000 2.549 213 S HA 0.917 5.362 4.470 -0.042 0.000 0.280 213 S C -0.726 173.760 174.600 -0.191 0.000 1.109 213 S CA -0.343 57.801 58.200 -0.094 0.000 0.905 213 S CB 2.005 65.100 63.200 -0.174 0.000 1.081 213 S HN 0.807 nan 8.310 nan 0.000 0.477 214 G N 1.023 109.681 108.800 -0.236 0.000 2.660 214 G HA2 0.835 4.770 3.960 -0.042 0.000 0.294 214 G HA3 0.835 4.770 3.960 -0.042 0.000 0.294 214 G C -1.360 173.347 174.900 -0.321 0.000 1.369 214 G CA -0.281 44.592 45.100 -0.378 0.000 0.912 214 G HN 1.169 nan 8.290 nan 0.000 0.479 215 A N 0.341 122.929 122.820 -0.387 0.000 2.547 215 A HA 0.895 5.190 4.320 -0.042 0.000 0.297 215 A C -0.020 177.570 177.584 0.010 0.000 1.056 215 A CA -0.097 51.847 52.037 -0.154 0.000 0.688 215 A CB 1.454 20.386 19.000 -0.114 0.000 1.282 215 A HN 1.630 nan 8.150 nan 0.000 0.400 216 T N -0.286 114.345 114.554 0.127 0.000 2.944 216 T HA 0.738 5.063 4.350 -0.042 0.000 0.284 216 T C 0.806 175.671 174.700 0.274 0.000 1.010 216 T CA -0.017 62.224 62.100 0.236 0.000 1.025 216 T CB 1.305 70.321 68.868 0.246 0.000 1.079 216 T HN 1.621 nan 8.240 nan 0.000 0.516 217 G N -0.601 108.341 108.800 0.237 0.000 2.732 217 G HA2 0.419 4.354 3.960 -0.042 0.000 0.244 217 G HA3 0.419 4.354 3.960 -0.042 0.000 0.244 217 G C 0.989 176.043 174.900 0.256 0.000 1.226 217 G CA -0.376 44.816 45.100 0.153 0.000 0.860 217 G HN 1.160 nan 8.290 nan 0.000 0.583 218 A N -0.328 122.373 122.820 -0.197 0.000 2.238 218 A HA 0.301 4.596 4.320 -0.042 0.000 0.208 218 A C 1.077 178.644 177.584 -0.029 0.000 1.177 218 A CA 1.059 52.839 52.037 -0.428 0.000 0.804 218 A CB -0.329 18.092 19.000 -0.966 0.000 0.823 218 A HN 0.795 nan 8.150 nan 0.000 0.482 219 Q N -1.116 118.590 119.800 -0.156 0.000 2.456 219 Q HA 0.495 4.810 4.340 -0.042 0.000 0.283 219 Q C -0.375 174.891 176.000 -1.223 0.000 1.084 219 Q CA -1.117 54.314 55.803 -0.620 0.000 0.801 219 Q CB 1.058 29.547 28.738 -0.414 0.000 1.434 219 Q HN 0.218 nan 8.270 nan 0.000 0.419 220 R N 1.150 120.568 120.500 -1.802 0.000 2.485 220 R HA -0.138 4.177 4.340 -0.042 0.000 0.304 220 R C -0.750 175.054 176.300 -0.826 0.000 0.934 220 R CA 1.447 56.493 56.100 -1.757 0.000 1.102 220 R CB -0.207 29.538 30.300 -0.925 0.000 0.906 220 R HN 0.883 nan 8.270 nan 0.000 0.407 221 D N 0.999 121.068 120.400 -0.552 0.000 2.946 221 D HA -0.197 4.418 4.640 -0.042 0.000 0.202 221 D C -0.550 175.750 176.300 0.001 0.000 1.068 221 D CA 1.654 55.587 54.000 -0.111 0.000 1.011 221 D CB -1.065 39.583 40.800 -0.253 0.000 1.105 221 D HN 0.694 nan 8.370 nan 0.000 0.425 222 A N 0.159 122.939 122.820 -0.066 0.000 2.915 222 A HA 0.608 4.903 4.320 -0.042 0.000 0.292 222 A C 0.637 178.294 177.584 0.121 0.000 1.632 222 A CA 0.913 52.948 52.037 -0.002 0.000 1.337 222 A CB -0.065 18.868 19.000 -0.112 0.000 1.111 222 A HN 0.488 nan 8.150 nan 0.000 0.569 223 A N 2.032 124.950 122.820 0.163 0.000 2.588 223 A HA 0.915 5.210 4.320 -0.042 0.000 0.290 223 A C -0.668 176.988 177.584 0.120 0.000 1.136 223 A CA -0.232 51.915 52.037 0.183 0.000 0.681 223 A CB 1.224 20.366 19.000 0.237 0.000 1.282 223 A HN 0.981 nan 8.150 nan 0.000 0.421 224 E N -1.032 119.200 120.200 0.052 0.000 2.422 224 E HA 0.553 4.878 4.350 -0.042 0.000 0.280 224 E C -0.772 175.684 176.600 -0.240 0.000 1.091 224 E CA -0.484 55.873 56.400 -0.071 0.000 0.849 224 E CB 0.903 30.559 29.700 -0.074 0.000 1.353 224 E HN 0.888 nan 8.360 nan 0.000 0.449 225 T N -1.442 112.959 114.554 -0.255 0.000 2.874 225 T HA 0.486 4.811 4.350 -0.042 0.000 0.281 225 T C -0.422 173.950 174.700 -0.548 0.000 0.994 225 T CA -0.459 61.485 62.100 -0.260 0.000 1.015 225 T CB 0.578 69.397 68.868 -0.082 0.000 1.028 225 T HN 0.590 nan 8.240 nan 0.000 0.523 226 H N -0.054 119.037 119.070 0.034 0.000 2.538 226 H HA 0.348 4.879 4.556 -0.042 0.000 0.239 226 H C -1.218 174.084 175.328 -0.043 0.000 1.401 226 H CA -0.817 55.239 56.048 0.013 0.000 1.499 226 H CB 0.248 29.989 29.762 -0.035 0.000 1.624 226 H HN 0.549 nan 8.280 nan 0.000 0.524 227 D N 1.790 122.205 120.400 0.025 0.000 2.198 227 D HA 0.273 4.888 4.640 -0.042 0.000 0.245 227 D C -0.050 176.097 176.300 -0.254 0.000 1.079 227 D CA -0.396 53.508 54.000 -0.160 0.000 0.854 227 D CB 2.517 43.183 40.800 -0.223 0.000 1.148 227 D HN 0.130 nan 8.370 nan 0.000 0.456 228 V N 3.092 122.813 119.914 -0.322 0.000 2.495 228 V HA 0.158 4.253 4.120 -0.042 0.000 0.298 228 V C -0.045 175.982 176.094 -0.113 0.000 1.031 228 V CA -0.569 61.648 62.300 -0.139 0.000 0.871 228 V CB 1.291 33.058 31.823 -0.093 0.000 0.988 228 V HN 0.518 nan 8.190 nan 0.000 0.432 229 Y N 1.799 122.347 120.300 0.413 0.000 2.503 229 Y HA 0.268 4.793 4.550 -0.041 0.000 0.277 229 Y C 1.263 177.397 175.900 0.391 0.000 1.102 229 Y CA 0.373 58.707 58.100 0.391 0.000 1.261 229 Y CB 0.571 39.166 38.460 0.224 0.000 1.096 229 Y HN 0.727 nan 8.280 nan 0.000 0.546 230 S N -2.239 113.799 115.700 0.564 0.000 2.588 230 S HA 0.529 4.974 4.470 -0.042 0.000 0.269 230 S C -2.020 172.965 174.600 0.641 0.000 1.157 230 S CA -0.781 57.630 58.200 0.351 0.000 0.824 230 S CB 2.211 65.563 63.200 0.253 0.000 1.126 230 S HN 0.193 nan 8.310 nan 0.000 0.464 231 W N 1.986 123.509 121.300 0.372 0.000 3.827 231 W HA 0.636 5.273 4.660 -0.038 0.000 0.307 231 W C -1.437 175.374 176.519 0.486 0.000 1.204 231 W CA -0.204 57.453 57.345 0.519 0.000 1.250 231 W CB 1.323 31.184 29.460 0.668 0.000 1.281 231 W HN 1.280 nan 8.180 nan 0.000 0.494 232 S N 4.388 120.244 115.700 0.260 0.000 2.599 232 S HA 0.915 5.360 4.470 -0.042 0.000 0.287 232 S C -1.502 172.817 174.600 -0.469 0.000 1.105 232 S CA -0.683 57.397 58.200 -0.200 0.000 0.899 232 S CB 2.899 66.041 63.200 -0.098 0.000 1.100 232 S HN 0.725 nan 8.310 nan 0.000 0.482 233 F N 0.526 119.783 119.950 -1.154 0.000 2.665 233 F HA 0.664 5.166 4.527 -0.041 0.000 0.308 233 F C -1.354 174.016 175.800 -0.716 0.000 1.112 233 F CA -0.237 57.179 58.000 -0.973 0.000 0.972 233 F CB 1.856 39.975 39.000 -1.468 0.000 1.295 233 F HN 0.915 nan 8.300 nan 0.000 0.440 234 Q N 4.031 123.186 119.800 -1.074 0.000 2.320 234 Q HA 0.798 5.113 4.340 -0.042 0.000 0.272 234 Q C -2.223 173.341 176.000 -0.727 0.000 1.023 234 Q CA -0.814 54.597 55.803 -0.654 0.000 0.855 234 Q CB 2.331 30.852 28.738 -0.361 0.000 1.367 234 Q HN 1.039 nan 8.270 nan 0.000 0.406 235 A N 2.005 124.629 122.820 -0.327 0.000 2.486 235 A HA 0.835 5.130 4.320 -0.042 0.000 0.300 235 A C -1.325 176.257 177.584 -0.003 0.000 1.048 235 A CA -0.541 51.438 52.037 -0.097 0.000 0.696 235 A CB 2.384 21.438 19.000 0.090 0.000 1.278 235 A HN 0.516 nan 8.150 nan 0.000 0.405 236 S N 1.480 117.194 115.700 0.024 0.000 2.707 236 S HA 0.515 4.960 4.470 -0.042 0.000 0.303 236 S C -1.014 173.601 174.600 0.025 0.000 1.132 236 S CA -0.363 57.846 58.200 0.015 0.000 1.046 236 S CB 1.026 64.222 63.200 -0.007 0.000 1.004 236 S HN 0.643 nan 8.310 nan 0.000 0.483 237 L N 5.576 126.800 121.223 0.001 0.000 2.265 237 L HA 0.387 4.702 4.340 -0.042 0.000 0.289 237 L C -1.934 174.921 176.870 -0.026 0.000 1.033 237 L CA -2.538 52.281 54.840 -0.035 0.000 0.814 237 L CB 2.006 43.981 42.059 -0.140 0.000 1.203 237 L HN 0.390 nan 8.230 nan 0.000 0.423 238 P HA -0.167 nan 4.420 nan 0.000 0.218 238 P C 0.266 177.562 177.300 -0.007 0.000 1.146 238 P CA 1.050 64.147 63.100 -0.004 0.000 0.813 238 P CB 0.196 31.898 31.700 0.003 0.000 0.778 239 E N 0.000 120.184 120.200 -0.027 0.000 2.725 239 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 239 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 239 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440