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 1ifh_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTAGEKVT MScTSSGKQK NYLTWYQQKP GQPPKVLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcQN DYSNPLTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 I N 1.485 122.083 120.570 0.046 0.000 2.269 2 I HA 0.164 4.362 4.170 0.046 0.000 0.293 2 I C 0.536 176.677 176.117 0.040 0.000 1.106 2 I CA -0.715 60.616 61.300 0.051 0.000 1.248 2 I CB 0.925 38.968 38.000 0.073 0.000 1.444 2 I HN 0.132 nan 8.210 nan 0.000 0.497 3 V N 8.288 128.227 119.914 0.041 0.000 2.637 3 V HA 0.267 4.414 4.120 0.046 0.000 0.296 3 V C 0.198 176.319 176.094 0.045 0.000 1.046 3 V CA -0.187 62.139 62.300 0.043 0.000 1.066 3 V CB 0.995 32.844 31.823 0.042 0.000 0.968 3 V HN 0.543 nan 8.190 nan 0.000 0.483 4 M N 5.349 124.977 119.600 0.047 0.000 2.472 4 M HA 0.530 5.038 4.480 0.046 0.000 0.331 4 M C -0.215 176.124 176.300 0.065 0.000 1.170 4 M CA -0.188 55.139 55.300 0.046 0.000 1.009 4 M CB 1.325 33.940 32.600 0.024 0.000 1.672 4 M HN 0.727 nan 8.290 nan 0.000 0.453 5 T N 2.382 116.978 114.554 0.071 0.000 2.881 5 T HA 0.519 4.896 4.350 0.046 0.000 0.290 5 T C -0.644 174.114 174.700 0.097 0.000 1.000 5 T CA -0.688 61.460 62.100 0.081 0.000 0.978 5 T CB 2.030 70.939 68.868 0.069 0.000 0.997 5 T HN 0.496 nan 8.240 nan 0.000 0.443 6 Q N 1.360 121.227 119.800 0.112 0.000 2.340 6 Q HA 0.714 5.081 4.340 0.046 0.000 0.268 6 Q C -0.990 175.082 176.000 0.120 0.000 1.031 6 Q CA -0.688 55.200 55.803 0.141 0.000 0.804 6 Q CB 2.343 31.184 28.738 0.171 0.000 1.286 6 Q HN 0.547 nan 8.270 nan 0.000 0.448 7 S N 2.237 118.013 115.700 0.126 0.000 2.541 7 S HA 0.659 5.157 4.470 0.046 0.000 0.280 7 S C -2.551 172.107 174.600 0.098 0.000 1.112 7 S CA -1.448 56.809 58.200 0.095 0.000 0.925 7 S CB 1.337 64.582 63.200 0.074 0.000 1.067 7 S HN 0.337 nan 8.310 nan 0.000 0.479 8 P HA 0.384 nan 4.420 nan 0.000 0.275 8 P C 0.227 177.568 177.300 0.068 0.000 1.266 8 P CA -0.379 62.757 63.100 0.060 0.000 0.793 8 P CB 0.447 32.173 31.700 0.043 0.000 1.074 9 S N -1.448 114.283 115.700 0.051 0.000 2.348 9 S HA 0.029 4.527 4.470 0.046 0.000 0.219 9 S C 0.762 175.391 174.600 0.048 0.000 1.033 9 S CA 0.968 59.197 58.200 0.048 0.000 0.974 9 S CB -0.257 62.961 63.200 0.029 0.000 0.868 9 S HN 0.466 nan 8.310 nan 0.000 0.459 10 S N 0.710 116.435 115.700 0.042 0.000 2.568 10 S HA 0.721 5.219 4.470 0.046 0.000 0.302 10 S C -1.226 173.408 174.600 0.057 0.000 1.082 10 S CA -0.575 57.657 58.200 0.055 0.000 1.009 10 S CB 1.979 65.206 63.200 0.046 0.000 1.069 10 S HN 0.187 nan 8.310 nan 0.000 0.500 11 L N 2.040 123.305 121.223 0.070 0.000 2.441 11 L HA 0.457 4.825 4.340 0.046 0.000 0.270 11 L C -0.464 176.452 176.870 0.077 0.000 0.973 11 L CA 0.040 54.915 54.840 0.059 0.000 0.842 11 L CB 1.678 43.763 42.059 0.044 0.000 1.239 11 L HN 0.637 nan 8.230 nan 0.000 0.406 12 T N 4.539 119.142 114.554 0.081 0.000 2.761 12 T HA 0.578 4.955 4.350 0.046 0.000 0.296 12 T C -0.246 174.499 174.700 0.075 0.000 0.934 12 T CA -0.009 62.158 62.100 0.111 0.000 1.091 12 T CB 0.333 69.284 68.868 0.137 0.000 0.896 12 T HN 0.539 nan 8.240 nan 0.000 0.515 13 V N 2.244 122.198 119.914 0.066 0.000 3.074 13 V HA 0.862 5.009 4.120 0.046 0.000 0.314 13 V C -0.194 175.915 176.094 0.024 0.000 1.117 13 V CA -0.705 61.614 62.300 0.031 0.000 1.014 13 V CB 2.311 34.141 31.823 0.012 0.000 1.057 13 V HN 0.673 nan 8.190 nan 0.000 0.438 14 T N 2.450 117.007 114.554 0.005 0.000 2.856 14 T HA 0.781 5.158 4.350 0.046 0.000 0.283 14 T C 0.093 174.783 174.700 -0.016 0.000 1.008 14 T CA 0.205 62.303 62.100 -0.004 0.000 0.997 14 T CB 1.453 70.319 68.868 -0.003 0.000 0.992 14 T HN 1.412 nan 8.240 nan 0.000 0.454 15 A N 1.315 124.124 122.820 -0.019 0.000 2.425 15 A HA 0.606 4.953 4.320 0.046 0.000 0.249 15 A C 1.470 179.035 177.584 -0.030 0.000 1.084 15 A CA 0.435 52.456 52.037 -0.026 0.000 0.781 15 A CB -0.590 18.397 19.000 -0.021 0.000 1.019 15 A HN 1.530 nan 8.150 nan 0.000 0.490 16 G N 0.903 109.678 108.800 -0.041 0.000 2.234 16 G HA2 -0.214 3.773 3.960 0.046 0.000 0.235 16 G HA3 -0.214 3.773 3.960 0.046 0.000 0.235 16 G C 0.156 175.025 174.900 -0.050 0.000 0.997 16 G CA 0.449 45.523 45.100 -0.043 0.000 0.623 16 G HN 1.385 nan 8.290 nan 0.000 0.514 17 E N 0.758 120.928 120.200 -0.051 0.000 2.248 17 E HA 0.635 5.013 4.350 0.046 0.000 0.272 17 E C 0.096 176.650 176.600 -0.077 0.000 1.008 17 E CA -0.889 55.479 56.400 -0.053 0.000 0.856 17 E CB 1.212 30.889 29.700 -0.038 0.000 1.120 17 E HN 0.230 nan 8.360 nan 0.000 0.397 18 K N 2.033 122.387 120.400 -0.077 0.000 2.368 18 K HA 0.155 4.503 4.320 0.046 0.000 0.282 18 K C -0.714 175.827 176.600 -0.100 0.000 1.035 18 K CA -0.456 55.771 56.287 -0.099 0.000 0.973 18 K CB 0.568 33.018 32.500 -0.084 0.000 0.957 18 K HN 0.479 nan 8.250 nan 0.000 0.474 19 V N 0.578 120.412 119.914 -0.133 0.000 2.735 19 V HA 0.543 4.690 4.120 0.046 0.000 0.310 19 V C -0.517 175.487 176.094 -0.149 0.000 1.061 19 V CA -0.858 61.370 62.300 -0.120 0.000 0.913 19 V CB 1.857 33.611 31.823 -0.116 0.000 1.005 19 V HN 0.703 nan 8.190 nan 0.000 0.428 20 T N 5.108 119.596 114.554 -0.111 0.000 2.824 20 T HA 0.709 5.087 4.350 0.046 0.000 0.282 20 T C -0.512 174.142 174.700 -0.076 0.000 0.993 20 T CA -0.274 61.763 62.100 -0.105 0.000 0.967 20 T CB 1.359 70.191 68.868 -0.061 0.000 0.960 20 T HN 0.727 nan 8.240 nan 0.000 0.441 21 M N 2.171 121.713 119.600 -0.097 0.000 2.383 21 M HA 0.526 5.033 4.480 0.046 0.000 0.325 21 M C -0.297 176.086 176.300 0.138 0.000 1.092 21 M CA -0.508 54.789 55.300 -0.003 0.000 0.961 21 M CB 2.126 34.687 32.600 -0.064 0.000 1.672 21 M HN 0.449 nan 8.290 nan 0.000 0.438 22 S N 0.944 116.776 115.700 0.220 0.000 2.532 22 S HA 0.667 5.164 4.470 0.046 0.000 0.301 22 S C -1.482 173.329 174.600 0.352 0.000 1.083 22 S CA -0.773 57.600 58.200 0.288 0.000 1.025 22 S CB 1.904 65.202 63.200 0.164 0.000 1.056 22 S HN 0.848 nan 8.310 nan 0.000 0.494 23 c N 2.497 121.313 118.600 0.360 0.000 2.626 23 c HA 0.845 5.442 4.570 0.046 0.000 0.310 23 c C -0.833 173.392 174.090 0.226 0.000 1.191 23 c CA -0.132 56.318 56.329 0.203 0.000 1.517 23 c CB 0.732 43.196 42.510 -0.077 0.000 2.102 23 c HN 0.876 nan 8.230 nan 0.000 0.479 24 T N 4.072 118.722 114.554 0.160 0.000 2.949 24 T HA 0.463 4.841 4.350 0.046 0.000 0.300 24 T C -0.328 174.448 174.700 0.127 0.000 0.988 24 T CA -0.376 61.806 62.100 0.138 0.000 0.993 24 T CB 1.286 70.201 68.868 0.078 0.000 0.984 24 T HN 0.895 nan 8.240 nan 0.000 0.442 25 S N 1.440 117.240 115.700 0.167 0.000 2.632 25 S HA 0.396 4.894 4.470 0.046 0.000 0.271 25 S C 1.342 175.984 174.600 0.070 0.000 1.260 25 S CA -0.603 57.666 58.200 0.115 0.000 1.010 25 S CB 1.152 64.441 63.200 0.148 0.000 0.965 25 S HN 0.712 nan 8.310 nan 0.000 0.534 26 S N 0.145 115.877 115.700 0.053 0.000 2.603 26 S HA 0.361 4.858 4.470 0.046 0.000 0.220 26 S C 1.614 176.232 174.600 0.031 0.000 0.967 26 S CA 0.150 58.373 58.200 0.037 0.000 0.920 26 S CB -1.069 62.152 63.200 0.036 0.000 0.773 26 S HN 1.847 nan 8.310 nan 0.000 0.529 27 G N 2.805 111.597 108.800 -0.012 0.000 4.148 27 G HA2 -0.390 3.597 3.960 0.046 0.000 0.221 27 G HA3 -0.390 3.597 3.960 0.046 0.000 0.221 27 G C 1.095 175.979 174.900 -0.026 0.000 1.373 27 G CA 0.524 45.611 45.100 -0.021 0.000 0.940 27 G HN 0.411 nan 8.290 nan 0.000 0.610 28 K N 0.638 121.017 120.400 -0.035 0.000 2.362 28 K HA 0.018 4.366 4.320 0.046 0.000 0.200 28 K C 1.380 177.943 176.600 -0.062 0.000 1.046 28 K CA 1.308 57.571 56.287 -0.041 0.000 0.952 28 K CB -0.107 32.388 32.500 -0.009 0.000 0.753 28 K HN 0.672 nan 8.250 nan 0.000 0.466 29 Q N -0.641 119.137 119.800 -0.037 0.000 2.506 29 Q HA -0.172 4.195 4.340 0.046 0.000 0.268 29 Q C -0.902 175.080 176.000 -0.030 0.000 1.002 29 Q CA 1.137 56.921 55.803 -0.031 0.000 1.052 29 Q CB -1.465 27.250 28.738 -0.039 0.000 1.383 29 Q HN 0.267 nan 8.270 nan 0.000 0.537 30 K N 0.075 120.474 120.400 -0.002 0.000 2.444 30 K HA 0.501 4.849 4.320 0.046 0.000 0.252 30 K C -0.120 176.582 176.600 0.171 0.000 0.993 30 K CA -0.742 55.557 56.287 0.019 0.000 0.847 30 K CB 0.997 33.405 32.500 -0.153 0.000 1.340 30 K HN -0.036 nan 8.250 nan 0.000 0.446 31 N N 1.227 120.045 118.700 0.198 0.000 2.479 31 N HA 0.145 4.912 4.740 0.046 0.000 0.285 31 N C -0.924 174.804 175.510 0.364 0.000 1.075 31 N CA -0.243 52.958 53.050 0.252 0.000 0.967 31 N CB 0.625 39.280 38.487 0.279 0.000 1.137 31 N HN 0.417 nan 8.380 nan 0.000 0.472 32 Y N 1.959 122.325 120.300 0.110 0.000 2.812 32 Y HA 0.301 4.879 4.550 0.046 0.000 0.354 32 Y C -0.090 175.816 175.900 0.011 0.000 1.276 32 Y CA -0.485 57.730 58.100 0.192 0.000 1.639 32 Y CB -0.044 38.613 38.460 0.328 0.000 1.741 32 Y HN 0.352 nan 8.280 nan 0.000 0.479 33 L N 1.424 122.592 121.223 -0.093 0.000 2.376 33 L HA 0.649 5.017 4.340 0.046 0.000 0.275 33 L C -0.411 176.272 176.870 -0.311 0.000 0.987 33 L CA -0.060 54.562 54.840 -0.363 0.000 0.828 33 L CB 1.459 42.971 42.059 -0.910 0.000 1.249 33 L HN 0.135 nan 8.230 nan 0.000 0.409 34 T N 2.784 117.161 114.554 -0.295 0.000 2.895 34 T HA 0.455 4.832 4.350 0.046 0.000 0.283 34 T C -1.209 173.257 174.700 -0.390 0.000 1.014 34 T CA -0.037 61.887 62.100 -0.293 0.000 1.037 34 T CB 0.877 69.586 68.868 -0.265 0.000 1.006 34 T HN 0.492 nan 8.240 nan 0.000 0.468 35 W N 1.715 122.810 121.300 -0.342 0.000 2.529 35 W HA 0.592 5.279 4.660 0.045 0.000 0.321 35 W C -0.946 175.332 176.519 -0.401 0.000 1.047 35 W CA -0.729 56.498 57.345 -0.196 0.000 1.216 35 W CB 0.961 30.395 29.460 -0.042 0.000 1.357 35 W HN 0.585 nan 8.180 nan 0.000 0.489 36 Y N 1.550 122.124 120.300 0.457 0.000 2.468 36 Y HA 0.392 4.969 4.550 0.046 0.000 0.342 36 Y C 0.025 176.092 175.900 0.278 0.000 1.021 36 Y CA -1.282 57.013 58.100 0.326 0.000 1.079 36 Y CB 2.006 40.662 38.460 0.327 0.000 1.226 36 Y HN 0.254 nan 8.280 nan 0.000 0.460 37 Q N 2.901 122.865 119.800 0.273 0.000 2.321 37 Q HA 0.357 4.725 4.340 0.046 0.000 0.270 37 Q C -1.733 174.279 176.000 0.020 0.000 1.032 37 Q CA -0.830 54.952 55.803 -0.036 0.000 0.784 37 Q CB 2.137 30.794 28.738 -0.136 0.000 1.264 37 Q HN 0.862 nan 8.270 nan 0.000 0.448 38 Q N 3.676 123.463 119.800 -0.021 0.000 2.321 38 Q HA 0.425 4.793 4.340 0.046 0.000 0.270 38 Q C -1.368 174.608 176.000 -0.040 0.000 1.032 38 Q CA -0.594 55.224 55.803 0.025 0.000 0.784 38 Q CB 1.643 30.456 28.738 0.124 0.000 1.264 38 Q HN 0.464 nan 8.270 nan 0.000 0.448 39 K N 3.382 123.766 120.400 -0.027 0.000 2.185 39 K HA 0.552 4.899 4.320 0.046 0.000 0.240 39 K C -2.606 173.991 176.600 -0.005 0.000 0.983 39 K CA -2.078 54.195 56.287 -0.023 0.000 0.873 39 K CB 1.436 33.925 32.500 -0.018 0.000 1.118 39 K HN 0.448 nan 8.250 nan 0.000 0.441 40 P HA 0.123 nan 4.420 nan 0.000 0.282 40 P C 0.406 177.706 177.300 0.000 0.000 1.274 40 P CA 0.347 63.450 63.100 0.005 0.000 0.770 40 P CB 0.872 32.577 31.700 0.008 0.000 0.867 41 G N 2.620 111.420 108.800 -0.001 0.000 2.475 41 G HA2 -0.216 3.772 3.960 0.046 0.000 0.209 41 G HA3 -0.216 3.772 3.960 0.046 0.000 0.209 41 G C 0.127 175.020 174.900 -0.012 0.000 1.127 41 G CA -0.464 44.632 45.100 -0.007 0.000 0.681 41 G HN 0.535 nan 8.290 nan 0.000 0.517 42 Q N 2.825 122.619 119.800 -0.010 0.000 2.432 42 Q HA 0.420 4.787 4.340 0.046 0.000 0.264 42 Q C -1.736 174.251 176.000 -0.022 0.000 1.035 42 Q CA -0.629 55.166 55.803 -0.013 0.000 0.908 42 Q CB 0.821 29.555 28.738 -0.007 0.000 1.280 42 Q HN 0.433 nan 8.270 nan 0.000 0.455 43 P HA 0.079 nan 4.420 nan 0.000 0.272 43 P C -2.535 174.743 177.300 -0.038 0.000 1.254 43 P CA -1.077 61.989 63.100 -0.057 0.000 0.795 43 P CB -0.325 31.337 31.700 -0.062 0.000 1.022 44 P HA 0.229 nan 4.420 nan 0.000 0.272 44 P C -0.317 177.031 177.300 0.080 0.000 1.254 44 P CA 0.265 63.367 63.100 0.002 0.000 0.795 44 P CB 0.392 31.993 31.700 -0.165 0.000 1.022 45 K N 0.005 120.529 120.400 0.207 0.000 2.422 45 K HA 0.445 4.792 4.320 0.046 0.000 0.251 45 K C -1.396 175.380 176.600 0.294 0.000 0.933 45 K CA -0.944 55.448 56.287 0.176 0.000 0.798 45 K CB 1.910 34.455 32.500 0.074 0.000 1.238 45 K HN 0.069 nan 8.250 nan 0.000 0.428 46 V N 5.121 125.156 119.914 0.202 0.000 2.555 46 V HA 0.058 4.206 4.120 0.046 0.000 0.286 46 V C 0.549 176.632 176.094 -0.019 0.000 1.044 46 V CA 0.248 62.574 62.300 0.044 0.000 1.026 46 V CB 1.272 33.119 31.823 0.040 0.000 0.981 46 V HN 0.734 nan 8.190 nan 0.000 0.480 47 L N 6.291 127.467 121.223 -0.078 0.000 2.519 47 L HA 0.546 4.914 4.340 0.046 0.000 0.194 47 L C 0.093 176.913 176.870 -0.082 0.000 1.072 47 L CA 1.087 55.860 54.840 -0.112 0.000 0.845 47 L CB 0.544 42.526 42.059 -0.129 0.000 1.138 47 L HN 0.516 nan 8.230 nan 0.000 0.487 48 I N -0.863 119.691 120.570 -0.026 0.000 2.619 48 I HA 0.336 4.534 4.170 0.046 0.000 0.292 48 I C -1.150 174.964 176.117 -0.004 0.000 1.100 48 I CA -0.671 60.602 61.300 -0.044 0.000 1.043 48 I CB 1.980 40.021 38.000 0.069 0.000 1.239 48 I HN 0.107 nan 8.210 nan 0.000 0.420 49 Y N 2.210 122.432 120.300 -0.130 0.000 2.633 49 Y HA 0.627 5.205 4.550 0.046 0.000 0.339 49 Y C -0.885 174.977 175.900 -0.063 0.000 1.045 49 Y CA -1.815 56.144 58.100 -0.236 0.000 1.098 49 Y CB 0.676 38.842 38.460 -0.491 0.000 1.296 49 Y HN 0.533 nan 8.280 nan 0.000 0.494 50 W N 0.909 122.215 121.300 0.010 0.000 5.770 50 W HA -0.252 4.435 4.660 0.046 0.000 0.389 50 W C 1.179 177.683 176.519 -0.025 0.000 1.469 50 W CA 1.897 59.207 57.345 -0.058 0.000 0.975 50 W CB -2.022 27.429 29.460 -0.015 0.000 2.622 50 W HN 1.494 nan 8.180 nan 0.000 1.500 51 A N -2.601 120.304 122.820 0.141 0.000 3.330 51 A HA -0.428 3.920 4.320 0.046 0.000 0.239 51 A C 1.846 179.564 177.584 0.224 0.000 0.493 51 A CA 3.264 55.385 52.037 0.140 0.000 1.116 51 A CB -1.731 17.396 19.000 0.211 0.000 1.342 51 A HN 0.845 nan 8.150 nan 0.000 0.670 52 S N -2.426 113.368 115.700 0.158 0.000 2.631 52 S HA 0.216 4.714 4.470 0.046 0.000 0.246 52 S C 0.571 175.177 174.600 0.009 0.000 1.068 52 S CA 0.584 58.844 58.200 0.101 0.000 0.995 52 S CB 0.605 63.868 63.200 0.105 0.000 0.944 52 S HN 0.694 nan 8.310 nan 0.000 0.529 53 T N 3.858 118.381 114.554 -0.052 0.000 2.751 53 T HA 0.183 4.560 4.350 0.046 0.000 0.290 53 T C 0.053 174.473 174.700 -0.465 0.000 0.919 53 T CA 0.079 62.039 62.100 -0.233 0.000 1.136 53 T CB 0.230 68.980 68.868 -0.198 0.000 0.875 53 T HN 0.178 nan 8.240 nan 0.000 0.532 54 R N 2.692 123.032 120.500 -0.266 0.000 2.491 54 R HA 0.136 4.503 4.340 0.046 0.000 0.283 54 R C 0.441 176.587 176.300 -0.257 0.000 1.072 54 R CA -0.523 55.454 56.100 -0.204 0.000 1.048 54 R CB 0.550 30.805 30.300 -0.075 0.000 0.983 54 R HN 0.572 nan 8.270 nan 0.000 0.450 55 E N 1.826 121.930 120.200 -0.160 0.000 2.392 55 E HA 0.031 4.408 4.350 0.046 0.000 0.259 55 E C -0.845 175.766 176.600 0.018 0.000 1.108 55 E CA -0.011 56.417 56.400 0.046 0.000 0.916 55 E CB 0.815 30.610 29.700 0.159 0.000 0.989 55 E HN 0.520 nan 8.360 nan 0.000 0.432 56 S N 1.893 117.624 115.700 0.051 0.000 2.546 56 S HA 0.371 4.868 4.470 0.046 0.000 0.290 56 S C 1.075 175.685 174.600 0.016 0.000 1.290 56 S CA 0.249 58.466 58.200 0.029 0.000 1.069 56 S CB 0.316 63.537 63.200 0.034 0.000 0.846 56 S HN 0.954 nan 8.310 nan 0.000 0.495 57 G N 1.562 110.370 108.800 0.012 0.000 2.199 57 G HA2 -0.259 3.728 3.960 0.046 0.000 0.254 57 G HA3 -0.259 3.728 3.960 0.046 0.000 0.254 57 G C 0.131 175.033 174.900 0.004 0.000 0.982 57 G CA -0.004 45.102 45.100 0.010 0.000 0.632 57 G HN 0.748 nan 8.290 nan 0.000 0.529 58 V N 3.548 123.457 119.914 -0.009 0.000 2.583 58 V HA 0.445 4.593 4.120 0.046 0.000 0.287 58 V C -0.915 175.202 176.094 0.038 0.000 1.051 58 V CA -1.033 61.244 62.300 -0.038 0.000 1.010 58 V CB 1.288 33.056 31.823 -0.092 0.000 0.988 58 V HN 0.280 nan 8.190 nan 0.000 0.478 59 P HA 0.126 nan 4.420 nan 0.000 0.274 59 P C 0.418 177.838 177.300 0.200 0.000 1.231 59 P CA -0.253 62.955 63.100 0.178 0.000 0.790 59 P CB 0.848 32.683 31.700 0.225 0.000 0.951 60 D N 1.521 121.982 120.400 0.101 0.000 2.239 60 D HA -0.194 4.473 4.640 0.046 0.000 0.202 60 D C 1.780 178.100 176.300 0.033 0.000 0.993 60 D CA 1.281 55.316 54.000 0.058 0.000 0.874 60 D CB 0.103 40.918 40.800 0.025 0.000 0.922 60 D HN 0.553 nan 8.370 nan 0.000 0.464 61 R N -0.064 120.438 120.500 0.003 0.000 2.316 61 R HA -0.034 4.334 4.340 0.046 0.000 0.202 61 R C 0.104 176.267 176.300 -0.229 0.000 1.029 61 R CA 0.195 56.210 56.100 -0.141 0.000 1.018 61 R CB -0.260 29.907 30.300 -0.223 0.000 0.888 61 R HN -0.041 nan 8.270 nan 0.000 0.471 62 F N 1.646 121.549 119.950 -0.079 0.000 2.415 62 F HA 0.339 4.893 4.527 0.045 0.000 0.348 62 F C -0.026 175.700 175.800 -0.123 0.000 1.119 62 F CA -0.278 57.650 58.000 -0.120 0.000 1.069 62 F CB 2.045 40.984 39.000 -0.103 0.000 1.124 62 F HN -0.086 nan 8.300 nan 0.000 0.472 63 T N 0.465 115.015 114.554 -0.007 0.000 2.933 63 T HA 0.682 5.060 4.350 0.046 0.000 0.305 63 T C -0.294 174.363 174.700 -0.072 0.000 1.092 63 T CA -1.080 61.003 62.100 -0.028 0.000 1.008 63 T CB 1.687 70.537 68.868 -0.031 0.000 1.102 63 T HN 0.779 nan 8.240 nan 0.000 0.469 64 G N 1.066 109.859 108.800 -0.012 0.000 2.379 64 G HA2 0.632 4.620 3.960 0.046 0.000 0.327 64 G HA3 0.632 4.620 3.960 0.046 0.000 0.327 64 G C -0.751 174.229 174.900 0.133 0.000 1.145 64 G CA -0.706 44.433 45.100 0.065 0.000 0.905 64 G HN 0.861 nan 8.290 nan 0.000 0.466 65 S N -0.582 115.243 115.700 0.207 0.000 2.627 65 S HA 0.958 5.455 4.470 0.046 0.000 0.283 65 S C 0.045 174.805 174.600 0.266 0.000 1.127 65 S CA -0.214 58.092 58.200 0.177 0.000 0.863 65 S CB 1.860 65.118 63.200 0.097 0.000 1.121 65 S HN 2.245 nan 8.310 nan 0.000 0.479 66 G N 0.300 109.199 108.800 0.166 0.000 2.570 66 G HA2 0.336 4.323 3.960 0.046 0.000 0.686 66 G HA3 0.336 4.323 3.960 0.046 0.000 0.686 66 G C -0.888 174.023 174.900 0.018 0.000 1.257 66 G CA -0.471 44.659 45.100 0.050 0.000 0.846 66 G HN 1.058 nan 8.290 nan 0.000 0.627 67 S N -0.976 114.543 115.700 -0.302 0.000 2.588 67 S HA 0.932 5.430 4.470 0.046 0.000 0.269 67 S C 1.021 175.386 174.600 -0.392 0.000 1.157 67 S CA 1.051 59.143 58.200 -0.181 0.000 0.824 67 S CB 1.216 64.394 63.200 -0.037 0.000 1.126 67 S HN 2.868 nan 8.310 nan 0.000 0.464 68 G N 1.777 110.477 108.800 -0.167 0.000 2.687 68 G HA2 -0.361 3.626 3.960 0.046 0.000 0.303 68 G HA3 -0.361 3.626 3.960 0.046 0.000 0.303 68 G C 0.845 175.615 174.900 -0.216 0.000 1.209 68 G CA 1.676 46.681 45.100 -0.157 0.000 0.968 68 G HN 1.591 nan 8.290 nan 0.000 0.549 69 T N -2.043 112.324 114.554 -0.312 0.000 2.975 69 T HA 0.480 4.857 4.350 0.046 0.000 0.257 69 T C 0.157 174.627 174.700 -0.384 0.000 1.003 69 T CA 1.081 63.050 62.100 -0.218 0.000 0.932 69 T CB 0.753 69.570 68.868 -0.085 0.000 1.087 69 T HN 0.467 nan 8.240 nan 0.000 0.512 70 D N 0.752 120.752 120.400 -0.668 0.000 2.481 70 D HA 0.593 5.261 4.640 0.046 0.000 0.246 70 D C -1.414 174.505 176.300 -0.635 0.000 1.109 70 D CA -0.386 53.332 54.000 -0.470 0.000 0.845 70 D CB 1.127 41.801 40.800 -0.209 0.000 1.160 70 D HN 0.160 nan 8.370 nan 0.000 0.534 71 F N 0.751 120.757 119.950 0.092 0.000 2.546 71 F HA 0.632 5.186 4.527 0.046 0.000 0.320 71 F C 0.338 176.324 175.800 0.310 0.000 1.076 71 F CA -0.731 57.379 58.000 0.182 0.000 0.928 71 F CB 2.369 41.446 39.000 0.128 0.000 1.189 71 F HN -0.008 nan 8.300 nan 0.000 0.465 72 T N 3.486 118.359 114.554 0.532 0.000 3.031 72 T HA 0.436 4.814 4.350 0.046 0.000 0.305 72 T C -1.440 173.328 174.700 0.112 0.000 0.985 72 T CA -0.408 61.889 62.100 0.329 0.000 1.008 72 T CB 1.321 70.279 68.868 0.151 0.000 1.005 72 T HN 0.456 nan 8.240 nan 0.000 0.444 73 L N 3.714 124.779 121.223 -0.262 0.000 2.289 73 L HA 0.742 5.109 4.340 0.046 0.000 0.285 73 L C -0.289 176.346 176.870 -0.392 0.000 1.049 73 L CA 0.320 54.758 54.840 -0.670 0.000 0.804 73 L CB 1.314 42.418 42.059 -1.593 0.000 1.195 73 L HN 0.585 nan 8.230 nan 0.000 0.428 74 T N 6.115 120.487 114.554 -0.303 0.000 2.829 74 T HA 0.629 5.006 4.350 0.046 0.000 0.280 74 T C -0.424 174.087 174.700 -0.316 0.000 0.999 74 T CA -0.170 61.781 62.100 -0.247 0.000 0.983 74 T CB 1.064 69.837 68.868 -0.158 0.000 0.968 74 T HN 0.415 nan 8.240 nan 0.000 0.446 75 I N 2.390 122.736 120.570 -0.374 0.000 2.406 75 I HA 0.281 4.479 4.170 0.046 0.000 0.290 75 I C 1.064 176.980 176.117 -0.335 0.000 0.999 75 I CA -0.550 60.429 61.300 -0.535 0.000 1.124 75 I CB 2.107 39.728 38.000 -0.632 0.000 1.289 75 I HN 0.760 nan 8.210 nan 0.000 0.441 76 S N 1.590 117.122 115.700 -0.280 0.000 2.524 76 S HA 0.215 4.713 4.470 0.046 0.000 0.215 76 S C 0.631 175.144 174.600 -0.145 0.000 0.986 76 S CA -0.192 57.902 58.200 -0.178 0.000 0.911 76 S CB 0.287 63.406 63.200 -0.135 0.000 0.805 76 S HN 0.471 nan 8.310 nan 0.000 0.501 77 S N 1.521 117.123 115.700 -0.163 0.000 2.383 77 S HA 0.373 4.870 4.470 0.046 0.000 0.196 77 S C -0.747 173.768 174.600 -0.141 0.000 1.364 77 S CA -0.479 57.651 58.200 -0.117 0.000 1.212 77 S CB 1.340 64.487 63.200 -0.088 0.000 1.171 77 S HN 0.365 nan 8.310 nan 0.000 0.456 78 V N 5.269 125.100 119.914 -0.138 0.000 2.485 78 V HA 0.207 4.354 4.120 0.046 0.000 0.287 78 V C -0.079 175.971 176.094 -0.072 0.000 1.022 78 V CA 0.606 62.827 62.300 -0.132 0.000 1.067 78 V CB 0.762 32.522 31.823 -0.106 0.000 0.967 78 V HN 0.653 nan 8.190 nan 0.000 0.479 79 Q N 4.732 124.498 119.800 -0.057 0.000 2.199 79 Q HA 0.508 4.875 4.340 0.046 0.000 0.232 79 Q C 1.152 177.158 176.000 0.009 0.000 0.969 79 Q CA 0.158 55.950 55.803 -0.018 0.000 0.925 79 Q CB 1.447 30.182 28.738 -0.005 0.000 1.198 79 Q HN 0.810 nan 8.270 nan 0.000 0.494 80 A N 0.708 123.536 122.820 0.012 0.000 2.067 80 A HA -0.161 4.186 4.320 0.046 0.000 0.219 80 A C 1.220 178.826 177.584 0.037 0.000 1.158 80 A CA 1.631 53.679 52.037 0.018 0.000 0.661 80 A CB -0.340 18.664 19.000 0.007 0.000 0.801 80 A HN 0.727 nan 8.150 nan 0.000 0.452 81 E N -0.658 119.573 120.200 0.051 0.000 2.403 81 E HA 0.014 4.392 4.350 0.046 0.000 0.188 81 E C -0.550 176.120 176.600 0.116 0.000 1.056 81 E CA 0.180 56.621 56.400 0.068 0.000 0.892 81 E CB -0.023 29.716 29.700 0.065 0.000 1.049 81 E HN 0.411 nan 8.360 nan 0.000 0.465 82 D N 0.917 121.399 120.400 0.137 0.000 2.395 82 D HA 0.122 4.790 4.640 0.046 0.000 0.213 82 D C 0.189 176.623 176.300 0.224 0.000 1.110 82 D CA -0.054 54.091 54.000 0.242 0.000 0.835 82 D CB 0.575 41.508 40.800 0.222 0.000 0.965 82 D HN 0.255 nan 8.370 nan 0.000 0.505 83 L N 1.776 123.076 121.223 0.128 0.000 2.334 83 L HA 0.502 4.870 4.340 0.046 0.000 0.286 83 L C 0.350 177.260 176.870 0.067 0.000 1.108 83 L CA -0.043 54.863 54.840 0.109 0.000 0.875 83 L CB 0.330 42.430 42.059 0.067 0.000 1.246 83 L HN -0.090 nan 8.230 nan 0.000 0.439 84 A N 3.750 126.605 122.820 0.058 0.000 2.535 84 A HA 0.839 5.186 4.320 0.046 0.000 0.296 84 A C -1.101 176.383 177.584 -0.168 0.000 1.248 84 A CA -0.439 51.538 52.037 -0.101 0.000 0.686 84 A CB 1.694 20.551 19.000 -0.239 0.000 1.315 84 A HN 0.171 nan 8.150 nan 0.000 0.460 85 V N 0.007 119.738 119.914 -0.305 0.000 2.581 85 V HA 0.561 4.708 4.120 0.046 0.000 0.303 85 V C -1.525 174.255 176.094 -0.523 0.000 1.041 85 V CA -0.282 61.841 62.300 -0.295 0.000 0.907 85 V CB 1.239 32.897 31.823 -0.274 0.000 0.994 85 V HN 0.676 nan 8.190 nan 0.000 0.442 86 Y N 3.055 123.262 120.300 -0.155 0.000 2.350 86 Y HA 0.668 5.246 4.550 0.046 0.000 0.338 86 Y C -0.679 175.227 175.900 0.011 0.000 0.961 86 Y CA -0.676 57.452 58.100 0.046 0.000 1.100 86 Y CB 1.710 40.264 38.460 0.156 0.000 1.179 86 Y HN 0.521 nan 8.280 nan 0.000 0.454 87 Y N 1.832 122.434 120.300 0.502 0.000 2.429 87 Y HA 0.585 5.163 4.550 0.045 0.000 0.342 87 Y C 0.210 176.330 175.900 0.366 0.000 1.004 87 Y CA -1.391 56.960 58.100 0.418 0.000 1.075 87 Y CB 1.425 40.130 38.460 0.408 0.000 1.214 87 Y HN 0.746 nan 8.280 nan 0.000 0.455 88 c N 1.681 120.404 118.600 0.204 0.000 2.399 88 c HA 0.805 5.403 4.570 0.046 0.000 0.348 88 c C -0.691 173.336 174.090 -0.106 0.000 1.183 88 c CA -0.708 55.423 56.329 -0.330 0.000 2.023 88 c CB 1.468 43.419 42.510 -0.932 0.000 2.361 88 c HN 0.869 nan 8.230 nan 0.000 0.521 89 Q N 1.962 121.617 119.800 -0.242 0.000 2.305 89 Q HA 0.298 4.665 4.340 0.046 0.000 0.271 89 Q C -1.259 174.571 176.000 -0.284 0.000 1.046 89 Q CA -0.183 55.444 55.803 -0.293 0.000 0.798 89 Q CB 1.772 30.343 28.738 -0.279 0.000 1.286 89 Q HN 0.966 nan 8.270 nan 0.000 0.435 90 N N 2.131 120.685 118.700 -0.243 0.000 2.452 90 N HA 0.012 4.779 4.740 0.046 0.000 0.266 90 N C -0.873 174.578 175.510 -0.098 0.000 1.175 90 N CA 0.515 53.494 53.050 -0.119 0.000 0.945 90 N CB 0.829 39.285 38.487 -0.052 0.000 1.063 90 N HN 0.657 nan 8.380 nan 0.000 0.472 91 D N 2.507 122.921 120.400 0.024 0.000 2.908 91 D HA 0.086 4.753 4.640 0.046 0.000 0.361 91 D C -0.590 175.883 176.300 0.288 0.000 1.416 91 D CA -0.316 53.734 54.000 0.082 0.000 0.796 91 D CB -0.290 40.532 40.800 0.037 0.000 1.185 91 D HN 0.590 nan 8.370 nan 0.000 0.451 92 Y N -0.192 120.169 120.300 0.100 0.000 2.594 92 Y HA 0.486 5.064 4.550 0.046 0.000 0.283 92 Y C -0.057 175.853 175.900 0.016 0.000 1.140 92 Y CA 0.261 58.414 58.100 0.090 0.000 1.261 92 Y CB 0.860 39.360 38.460 0.067 0.000 1.358 92 Y HN -0.050 nan 8.280 nan 0.000 0.513 93 S N 1.026 116.720 115.700 -0.010 0.000 2.557 93 S HA 0.323 4.821 4.470 0.046 0.000 0.291 93 S C -1.410 173.179 174.600 -0.019 0.000 1.116 93 S CA -0.753 57.393 58.200 -0.090 0.000 0.992 93 S CB 1.053 64.231 63.200 -0.038 0.000 1.028 93 S HN 0.268 nan 8.310 nan 0.000 0.484 94 N N 4.220 122.898 118.700 -0.037 0.000 2.497 94 N HA 0.301 5.068 4.740 0.046 0.000 0.268 94 N C -2.191 173.314 175.510 -0.010 0.000 1.171 94 N CA -0.911 52.128 53.050 -0.018 0.000 0.948 94 N CB 0.370 38.844 38.487 -0.021 0.000 1.069 94 N HN 0.390 nan 8.380 nan 0.000 0.460 95 P HA 0.073 nan 4.420 nan 0.000 0.271 95 P C -0.717 176.583 177.300 0.001 0.000 1.220 95 P CA -0.032 63.072 63.100 0.008 0.000 0.768 95 P CB 0.676 32.385 31.700 0.016 0.000 0.848 96 L N 3.290 124.507 121.223 -0.011 0.000 2.380 96 L HA 0.322 4.689 4.340 0.046 0.000 0.273 96 L C 1.164 177.995 176.870 -0.066 0.000 1.138 96 L CA -0.079 54.718 54.840 -0.070 0.000 0.832 96 L CB 0.518 42.526 42.059 -0.086 0.000 1.124 96 L HN 0.513 nan 8.230 nan 0.000 0.454 97 T N -0.828 113.639 114.554 -0.144 0.000 2.876 97 T HA 0.692 5.070 4.350 0.046 0.000 0.289 97 T C -0.705 173.902 174.700 -0.155 0.000 1.014 97 T CA -0.649 61.422 62.100 -0.048 0.000 0.986 97 T CB 1.560 70.425 68.868 -0.006 0.000 1.021 97 T HN 0.146 nan 8.240 nan 0.000 0.458 98 F N 0.550 120.499 119.950 -0.002 0.000 2.522 98 F HA 0.709 5.264 4.527 0.046 0.000 0.324 98 F C 1.135 176.975 175.800 0.066 0.000 1.077 98 F CA -0.606 57.400 58.000 0.010 0.000 0.944 98 F CB 1.901 40.849 39.000 -0.087 0.000 1.175 98 F HN 1.014 nan 8.300 nan 0.000 0.468 99 G N 0.258 109.224 108.800 0.277 0.000 2.651 99 G HA2 0.375 4.363 3.960 0.046 0.000 0.260 99 G HA3 0.375 4.363 3.960 0.046 0.000 0.260 99 G C 0.989 176.103 174.900 0.356 0.000 1.216 99 G CA -0.190 45.057 45.100 0.245 0.000 0.913 99 G HN 0.915 nan 8.290 nan 0.000 0.535 100 G N -1.354 107.598 108.800 0.253 0.000 2.448 100 G HA2 0.447 4.434 3.960 0.046 0.000 0.218 100 G HA3 0.447 4.434 3.960 0.046 0.000 0.218 100 G C 0.976 176.009 174.900 0.222 0.000 1.135 100 G CA 1.028 46.271 45.100 0.239 0.000 0.784 100 G HN 2.022 nan 8.290 nan 0.000 0.543 101 G N -2.180 106.696 108.800 0.126 0.000 2.617 101 G HA2 0.263 4.250 3.960 0.046 0.000 0.686 101 G HA3 0.263 4.250 3.960 0.046 0.000 0.686 101 G C -0.681 174.223 174.900 0.008 0.000 1.214 101 G CA -0.394 44.618 45.100 -0.146 0.000 0.796 101 G HN 0.640 nan 8.290 nan 0.000 0.654 102 T N 2.225 116.804 114.554 0.041 0.000 2.848 102 T HA 0.662 5.040 4.350 0.046 0.000 0.285 102 T C -0.330 174.438 174.700 0.113 0.000 0.995 102 T CA -0.727 61.434 62.100 0.103 0.000 0.970 102 T CB 2.038 70.999 68.868 0.155 0.000 0.976 102 T HN 0.621 nan 8.240 nan 0.000 0.441 103 K N 3.819 124.274 120.400 0.093 0.000 2.413 103 K HA 0.442 4.789 4.320 0.046 0.000 0.257 103 K C -0.797 175.877 176.600 0.124 0.000 0.946 103 K CA -0.627 55.718 56.287 0.096 0.000 0.823 103 K CB 1.055 33.586 32.500 0.052 0.000 1.109 103 K HN 0.589 nan 8.250 nan 0.000 0.427 104 L N 3.220 124.541 121.223 0.162 0.000 2.349 104 L HA 0.334 4.702 4.340 0.046 0.000 0.275 104 L C 0.221 177.167 176.870 0.126 0.000 1.115 104 L CA -0.065 54.862 54.840 0.145 0.000 0.820 104 L CB 0.695 42.862 42.059 0.180 0.000 1.135 104 L HN 0.576 nan 8.230 nan 0.000 0.445 105 E N 1.595 121.872 120.200 0.130 0.000 2.367 105 E HA 0.467 4.845 4.350 0.046 0.000 0.273 105 E C -1.509 175.172 176.600 0.136 0.000 0.903 105 E CA -0.908 55.581 56.400 0.149 0.000 0.764 105 E CB 2.959 32.802 29.700 0.238 0.000 1.252 105 E HN 0.253 nan 8.360 nan 0.000 0.446 106 L N 2.373 123.663 121.223 0.112 0.000 2.275 106 L HA 0.334 4.702 4.340 0.046 0.000 0.288 106 L C -0.365 176.554 176.870 0.083 0.000 1.046 106 L CA -0.187 54.695 54.840 0.071 0.000 0.805 106 L CB 0.783 42.848 42.059 0.010 0.000 1.193 106 L HN 0.377 nan 8.230 nan 0.000 0.426 107 K N 4.996 125.442 120.400 0.076 0.000 2.489 107 K HA 0.225 4.573 4.320 0.046 0.000 0.278 107 K C -0.351 176.181 176.600 -0.113 0.000 1.000 107 K CA 0.273 56.599 56.287 0.066 0.000 1.012 107 K CB 0.329 32.866 32.500 0.061 0.000 0.903 107 K HN 0.646 nan 8.250 nan 0.000 0.485 108 R N 2.193 122.519 120.500 -0.289 0.000 2.712 108 R HA 0.403 4.770 4.340 0.046 0.000 0.272 108 R C -1.597 174.507 176.300 -0.327 0.000 1.032 108 R CA -0.410 55.436 56.100 -0.423 0.000 0.874 108 R CB 0.968 30.851 30.300 -0.695 0.000 1.256 108 R HN 0.700 nan 8.270 nan 0.000 0.468 109 A N 1.256 123.982 122.820 -0.157 0.000 2.346 109 A HA 0.299 4.647 4.320 0.046 0.000 0.252 109 A C -0.534 177.137 177.584 0.144 0.000 1.089 109 A CA -0.209 51.835 52.037 0.011 0.000 0.797 109 A CB 0.067 19.078 19.000 0.019 0.000 1.047 109 A HN 0.649 nan 8.150 nan 0.000 0.494 110 D N 0.171 120.706 120.400 0.225 0.000 2.345 110 D HA 0.514 5.181 4.640 0.046 0.000 0.247 110 D C 0.083 176.538 176.300 0.260 0.000 1.108 110 D CA 0.927 55.116 54.000 0.315 0.000 0.894 110 D CB 1.355 42.268 40.800 0.188 0.000 1.203 110 D HN 0.731 nan 8.370 nan 0.000 0.430 111 A N 0.517 123.552 122.820 0.357 0.000 2.515 111 A HA 0.759 5.107 4.320 0.046 0.000 0.296 111 A C -1.054 176.759 177.584 0.381 0.000 1.094 111 A CA -0.718 51.495 52.037 0.294 0.000 0.718 111 A CB 1.743 20.902 19.000 0.265 0.000 1.307 111 A HN 0.538 nan 8.150 nan 0.000 0.408 112 A N 1.979 124.963 122.820 0.273 0.000 2.312 112 A HA 0.835 5.182 4.320 0.046 0.000 0.326 112 A C -2.601 175.096 177.584 0.188 0.000 1.172 112 A CA -1.901 50.285 52.037 0.247 0.000 0.821 112 A CB 0.213 19.312 19.000 0.165 0.000 1.166 112 A HN 0.599 nan 8.150 nan 0.000 0.493 113 P HA 0.052 nan 4.420 nan 0.000 0.264 113 P C -0.389 176.981 177.300 0.116 0.000 1.193 113 P CA 0.510 63.688 63.100 0.130 0.000 0.763 113 P CB 0.212 31.847 31.700 -0.108 0.000 0.810 114 T N 3.309 117.954 114.554 0.152 0.000 2.794 114 T HA 0.255 4.632 4.350 0.046 0.000 0.304 114 T C 0.437 175.217 174.700 0.134 0.000 0.973 114 T CA -0.376 61.793 62.100 0.115 0.000 0.972 114 T CB 0.005 68.936 68.868 0.104 0.000 0.952 114 T HN 0.109 nan 8.240 nan 0.000 0.509 115 V N 3.709 123.679 119.914 0.095 0.000 2.509 115 V HA 0.574 4.721 4.120 0.046 0.000 0.284 115 V C 0.194 176.336 176.094 0.079 0.000 1.047 115 V CA -0.552 61.799 62.300 0.086 0.000 0.952 115 V CB 1.311 33.144 31.823 0.016 0.000 0.988 115 V HN 0.946 nan 8.190 nan 0.000 0.469 116 S N 5.131 120.902 115.700 0.117 0.000 2.572 116 S HA 0.647 5.145 4.470 0.046 0.000 0.274 116 S C -0.705 173.876 174.600 -0.031 0.000 1.150 116 S CA -0.453 57.760 58.200 0.023 0.000 0.944 116 S CB 1.955 65.218 63.200 0.105 0.000 1.071 116 S HN 0.688 nan 8.310 nan 0.000 0.479 117 I N 2.343 122.801 120.570 -0.186 0.000 2.562 117 I HA 0.709 4.906 4.170 0.046 0.000 0.301 117 I C -1.855 174.024 176.117 -0.397 0.000 1.003 117 I CA -1.125 60.117 61.300 -0.097 0.000 1.127 117 I CB 0.931 38.966 38.000 0.058 0.000 1.304 117 I HN 0.594 nan 8.210 nan 0.000 0.446 118 F N 6.604 126.498 119.950 -0.093 0.000 2.507 118 F HA 0.542 5.069 4.527 -0.001 0.000 0.328 118 F C -2.262 173.301 175.800 -0.395 0.000 1.136 118 F CA -2.293 55.585 58.000 -0.202 0.000 0.930 118 F CB 1.168 40.098 39.000 -0.116 0.000 1.166 118 F HN 0.267 nan 8.300 nan 0.000 0.436 119 P HA 0.153 nan 4.420 nan 0.000 0.273 119 P C -2.488 174.644 177.300 -0.279 0.000 1.250 119 P CA -1.020 61.682 63.100 -0.662 0.000 0.793 119 P CB -0.182 31.068 31.700 -0.750 0.000 1.011 120 P HA 0.007 nan 4.420 nan 0.000 0.269 120 P C -0.268 176.930 177.300 -0.171 0.000 1.215 120 P CA 0.140 63.074 63.100 -0.277 0.000 0.780 120 P CB 0.216 31.648 31.700 -0.447 0.000 0.898 121 S N 0.748 116.371 115.700 -0.129 0.000 2.580 121 S HA 0.104 4.602 4.470 0.046 0.000 0.274 121 S C 1.380 175.934 174.600 -0.076 0.000 1.329 121 S CA -0.366 57.786 58.200 -0.080 0.000 1.036 121 S CB 0.287 63.447 63.200 -0.066 0.000 0.919 121 S HN 0.375 nan 8.310 nan 0.000 0.515 122 S N 1.506 117.180 115.700 -0.044 0.000 2.387 122 S HA -0.186 4.312 4.470 0.046 0.000 0.230 122 S C 1.704 176.284 174.600 -0.033 0.000 1.035 122 S CA 1.618 59.801 58.200 -0.028 0.000 1.014 122 S CB -0.560 62.634 63.200 -0.009 0.000 0.836 122 S HN 0.913 nan 8.310 nan 0.000 0.466 123 E N 0.940 121.118 120.200 -0.035 0.000 2.077 123 E HA -0.236 4.141 4.350 0.046 0.000 0.193 123 E C 2.286 178.858 176.600 -0.045 0.000 0.989 123 E CA 1.198 57.577 56.400 -0.034 0.000 0.800 123 E CB -0.107 29.573 29.700 -0.033 0.000 0.746 123 E HN 0.609 nan 8.360 nan 0.000 0.452 124 Q N -0.010 119.752 119.800 -0.064 0.000 1.993 124 Q HA -0.191 4.177 4.340 0.046 0.000 0.202 124 Q C 2.183 178.134 176.000 -0.081 0.000 0.984 124 Q CA 1.217 56.972 55.803 -0.079 0.000 0.837 124 Q CB -0.149 28.524 28.738 -0.108 0.000 0.902 124 Q HN 0.263 nan 8.270 nan 0.000 0.423 125 L N 0.916 122.081 121.223 -0.097 0.000 2.189 125 L HA -0.194 4.173 4.340 0.046 0.000 0.214 125 L C 2.236 179.082 176.870 -0.041 0.000 1.097 125 L CA 1.916 56.705 54.840 -0.084 0.000 0.764 125 L CB -1.011 40.994 42.059 -0.090 0.000 0.900 125 L HN 0.333 nan 8.230 nan 0.000 0.436 126 T N -1.543 112.992 114.554 -0.032 0.000 2.746 126 T HA -0.121 4.256 4.350 0.046 0.000 0.267 126 T C 1.748 176.437 174.700 -0.019 0.000 1.039 126 T CA 1.599 63.688 62.100 -0.018 0.000 1.142 126 T CB -0.092 68.766 68.868 -0.017 0.000 0.866 126 T HN 0.352 nan 8.240 nan 0.000 0.444 127 S N -0.084 115.599 115.700 -0.028 0.000 2.603 127 S HA 0.336 4.833 4.470 0.046 0.000 0.220 127 S C 1.663 176.248 174.600 -0.026 0.000 0.967 127 S CA 0.507 58.691 58.200 -0.026 0.000 0.920 127 S CB 0.006 63.187 63.200 -0.032 0.000 0.773 127 S HN 0.746 nan 8.310 nan 0.000 0.529 128 G N 0.787 109.572 108.800 -0.026 0.000 2.175 128 G HA2 -0.140 3.847 3.960 0.046 0.000 0.244 128 G HA3 -0.140 3.847 3.960 0.046 0.000 0.244 128 G C 0.187 175.068 174.900 -0.032 0.000 0.982 128 G CA -0.350 44.739 45.100 -0.019 0.000 0.641 128 G HN 0.828 nan 8.290 nan 0.000 0.527 129 G N -0.763 108.000 108.800 -0.061 0.000 2.417 129 G HA2 0.813 4.801 3.960 0.046 0.000 0.334 129 G HA3 0.813 4.801 3.960 0.046 0.000 0.334 129 G C -0.225 174.583 174.900 -0.153 0.000 1.150 129 G CA 0.018 45.066 45.100 -0.087 0.000 0.923 129 G HN 1.609 nan 8.290 nan 0.000 0.485 130 A N 1.135 123.842 122.820 -0.188 0.000 2.815 130 A HA 0.663 5.010 4.320 0.046 0.000 0.318 130 A C -0.076 177.328 177.584 -0.299 0.000 1.186 130 A CA -0.471 51.351 52.037 -0.358 0.000 0.754 130 A CB 0.700 19.450 19.000 -0.418 0.000 1.151 130 A HN 0.602 nan 8.150 nan 0.000 0.452 131 S N 0.888 116.421 115.700 -0.278 0.000 2.442 131 S HA 0.528 5.026 4.470 0.046 0.000 0.297 131 S C 0.058 174.508 174.600 -0.249 0.000 1.131 131 S CA -0.471 57.582 58.200 -0.245 0.000 1.092 131 S CB 1.405 64.487 63.200 -0.195 0.000 0.998 131 S HN 0.520 nan 8.310 nan 0.000 0.478 132 V N 4.056 123.816 119.914 -0.256 0.000 2.427 132 V HA 0.461 4.609 4.120 0.046 0.000 0.286 132 V C -0.096 175.982 176.094 -0.026 0.000 1.034 132 V CA -0.612 61.618 62.300 -0.115 0.000 0.893 132 V CB 1.460 33.267 31.823 -0.027 0.000 0.982 132 V HN 0.652 nan 8.190 nan 0.000 0.452 133 V N 3.814 123.781 119.914 0.088 0.000 2.555 133 V HA 0.486 4.633 4.120 0.046 0.000 0.302 133 V C -0.324 175.874 176.094 0.173 0.000 1.038 133 V CA -0.443 61.870 62.300 0.020 0.000 0.887 133 V CB 1.871 33.528 31.823 -0.278 0.000 0.991 133 V HN 1.015 nan 8.190 nan 0.000 0.434 134 c N 5.643 124.291 118.600 0.080 0.000 2.498 134 c HA 0.797 5.395 4.570 0.046 0.000 0.316 134 c C -0.941 173.053 174.090 -0.160 0.000 1.209 134 c CA -0.653 55.692 56.329 0.026 0.000 1.518 134 c CB 0.474 42.964 42.510 -0.034 0.000 2.147 134 c HN 0.704 nan 8.230 nan 0.000 0.483 135 F N 4.670 124.740 119.950 0.201 0.000 2.522 135 F HA 0.746 5.295 4.527 0.036 0.000 0.324 135 F C -0.189 175.685 175.800 0.122 0.000 1.077 135 F CA -0.916 57.175 58.000 0.152 0.000 0.944 135 F CB 1.479 40.582 39.000 0.173 0.000 1.175 135 F HN 0.236 nan 8.300 nan 0.000 0.468 136 L N 3.239 124.674 121.223 0.354 0.000 2.454 136 L HA 0.376 4.743 4.340 0.046 0.000 0.258 136 L C -0.835 176.284 176.870 0.415 0.000 1.025 136 L CA -0.102 54.916 54.840 0.297 0.000 0.901 136 L CB 0.884 43.052 42.059 0.182 0.000 1.210 136 L HN 0.539 nan 8.230 nan 0.000 0.457 137 N N 2.385 121.263 118.700 0.297 0.000 2.399 137 N HA 0.446 5.213 4.740 0.046 0.000 0.295 137 N C -0.770 174.832 175.510 0.154 0.000 1.048 137 N CA -0.924 52.232 53.050 0.177 0.000 0.886 137 N CB 0.949 39.482 38.487 0.077 0.000 1.185 137 N HN 0.497 nan 8.380 nan 0.000 0.487 138 N N 0.979 119.686 118.700 0.011 0.000 2.643 138 N HA -0.176 4.591 4.740 0.046 0.000 0.267 138 N C -1.721 173.850 175.510 0.102 0.000 1.158 138 N CA 0.473 53.516 53.050 -0.013 0.000 0.684 138 N CB -1.102 37.404 38.487 0.031 0.000 0.879 138 N HN 0.413 nan 8.380 nan 0.000 0.553 139 F N -1.119 118.923 119.950 0.155 0.000 2.629 139 F HA 0.849 5.402 4.527 0.043 0.000 0.316 139 F C -0.862 175.170 175.800 0.385 0.000 1.081 139 F CA -1.361 56.742 58.000 0.172 0.000 0.954 139 F CB 1.335 40.269 39.000 -0.111 0.000 1.337 139 F HN 0.033 nan 8.300 nan 0.000 0.474 140 Y N 1.965 122.619 120.300 0.590 0.000 2.480 140 Y HA 0.532 5.109 4.550 0.044 0.000 0.329 140 Y C -2.994 173.204 175.900 0.496 0.000 1.127 140 Y CA -2.033 56.375 58.100 0.512 0.000 1.037 140 Y CB 2.642 41.285 38.460 0.305 0.000 1.320 140 Y HN 0.567 nan 8.280 nan 0.000 0.446 141 P HA 0.102 nan 4.420 nan 0.000 0.275 141 P C -0.378 176.822 177.300 -0.166 0.000 1.266 141 P CA -0.130 62.528 63.100 -0.737 0.000 0.793 141 P CB 1.072 32.473 31.700 -0.499 0.000 1.074 142 K N -0.646 119.458 120.400 -0.493 0.000 2.360 142 K HA -0.060 4.287 4.320 0.046 0.000 0.201 142 K C -0.072 176.484 176.600 -0.073 0.000 1.046 142 K CA 1.172 57.142 56.287 -0.530 0.000 0.940 142 K CB -0.446 31.415 32.500 -1.066 0.000 0.748 142 K HN 0.273 nan 8.250 nan 0.000 0.465 143 D N 1.446 121.823 120.400 -0.038 0.000 2.359 143 D HA 0.266 4.934 4.640 0.046 0.000 0.230 143 D C -0.779 175.548 176.300 0.045 0.000 1.118 143 D CA -0.243 53.745 54.000 -0.020 0.000 0.844 143 D CB 1.349 42.111 40.800 -0.063 0.000 1.059 143 D HN 0.192 nan 8.370 nan 0.000 0.493 144 I N 1.676 122.233 120.570 -0.022 0.000 2.828 144 I HA 0.324 4.521 4.170 0.046 0.000 0.302 144 I C -1.226 174.882 176.117 -0.015 0.000 1.101 144 I CA -0.702 60.534 61.300 -0.107 0.000 1.031 144 I CB 2.406 40.097 38.000 -0.514 0.000 1.231 144 I HN 0.153 nan 8.210 nan 0.000 0.427 145 N N 5.447 124.134 118.700 -0.022 0.000 2.238 145 N HA 0.527 5.294 4.740 0.046 0.000 0.302 145 N C -2.046 173.460 175.510 -0.006 0.000 1.072 145 N CA -0.325 52.738 53.050 0.021 0.000 0.792 145 N CB 2.379 40.874 38.487 0.012 0.000 1.425 145 N HN 0.400 nan 8.380 nan 0.000 0.478 146 V N 2.158 122.086 119.914 0.023 0.000 2.715 146 V HA 0.547 4.694 4.120 0.046 0.000 0.310 146 V C -0.563 175.518 176.094 -0.021 0.000 1.054 146 V CA -0.631 61.648 62.300 -0.036 0.000 0.928 146 V CB 1.839 33.653 31.823 -0.016 0.000 1.007 146 V HN 0.660 nan 8.190 nan 0.000 0.437 147 K N 2.317 122.653 120.400 -0.106 0.000 2.464 147 K HA 0.538 4.885 4.320 0.046 0.000 0.253 147 K C -1.850 174.660 176.600 -0.150 0.000 0.933 147 K CA -0.385 55.886 56.287 -0.027 0.000 0.801 147 K CB 2.280 34.773 32.500 -0.011 0.000 1.271 147 K HN 0.546 nan 8.250 nan 0.000 0.430 148 W N 2.062 123.375 121.300 0.022 0.000 2.520 148 W HA 0.441 5.124 4.660 0.040 0.000 0.323 148 W C -0.202 176.325 176.519 0.013 0.000 1.062 148 W CA -0.352 57.013 57.345 0.033 0.000 1.215 148 W CB 1.475 30.963 29.460 0.046 0.000 1.340 148 W HN 0.213 nan 8.180 nan 0.000 0.516 149 K N 3.920 124.467 120.400 0.244 0.000 2.375 149 K HA 0.667 5.015 4.320 0.046 0.000 0.249 149 K C -1.041 175.610 176.600 0.084 0.000 0.942 149 K CA -0.966 55.387 56.287 0.110 0.000 0.806 149 K CB 2.393 34.904 32.500 0.018 0.000 1.227 149 K HN 0.335 nan 8.250 nan 0.000 0.430 150 I N 1.839 122.371 120.570 -0.063 0.000 2.439 150 I HA 0.134 4.332 4.170 0.046 0.000 0.285 150 I C -0.632 175.301 176.117 -0.306 0.000 1.021 150 I CA -0.657 60.471 61.300 -0.287 0.000 1.091 150 I CB 1.667 39.435 38.000 -0.387 0.000 1.242 150 I HN 0.637 nan 8.210 nan 0.000 0.439 151 D N 5.566 125.774 120.400 -0.320 0.000 2.704 151 D HA -0.203 4.464 4.640 0.046 0.000 0.232 151 D C 1.235 177.459 176.300 -0.127 0.000 1.183 151 D CA 1.644 55.523 54.000 -0.202 0.000 0.647 151 D CB -0.592 40.123 40.800 -0.142 0.000 1.013 151 D HN 1.203 nan 8.370 nan 0.000 0.415 152 G N -1.158 107.578 108.800 -0.107 0.000 2.184 152 G HA2 -0.330 3.658 3.960 0.046 0.000 0.264 152 G HA3 -0.330 3.658 3.960 0.046 0.000 0.264 152 G C 0.432 175.301 174.900 -0.051 0.000 0.975 152 G CA 0.613 45.673 45.100 -0.067 0.000 0.642 152 G HN 0.551 nan 8.290 nan 0.000 0.536 153 S N 0.223 115.886 115.700 -0.063 0.000 2.565 153 S HA 0.513 5.010 4.470 0.046 0.000 0.290 153 S C 0.037 174.627 174.600 -0.016 0.000 1.150 153 S CA -0.593 57.582 58.200 -0.042 0.000 1.058 153 S CB 2.049 65.214 63.200 -0.059 0.000 1.032 153 S HN 0.406 nan 8.310 nan 0.000 0.510 154 E N 1.644 121.847 120.200 0.005 0.000 2.290 154 E HA 0.132 4.509 4.350 0.046 0.000 0.277 154 E C -0.355 176.272 176.600 0.045 0.000 1.035 154 E CA -0.433 55.989 56.400 0.036 0.000 0.873 154 E CB 0.506 30.226 29.700 0.032 0.000 1.029 154 E HN 0.265 nan 8.360 nan 0.000 0.419 155 R N 3.575 124.128 120.500 0.089 0.000 2.265 155 R HA 0.100 4.467 4.340 0.046 0.000 0.319 155 R C 0.554 176.911 176.300 0.094 0.000 1.006 155 R CA 0.116 56.262 56.100 0.077 0.000 0.880 155 R CB 0.981 31.338 30.300 0.095 0.000 1.077 155 R HN 0.657 nan 8.270 nan 0.000 0.454 156 Q N 2.419 122.252 119.800 0.054 0.000 2.388 156 Q HA 0.094 4.461 4.340 0.046 0.000 0.204 156 Q C -0.486 175.539 176.000 0.042 0.000 0.946 156 Q CA 0.620 56.456 55.803 0.056 0.000 0.880 156 Q CB 0.413 29.176 28.738 0.041 0.000 0.997 156 Q HN 0.778 nan 8.270 nan 0.000 0.552 157 N N -2.079 116.633 118.700 0.020 0.000 2.361 157 N HA 0.500 5.267 4.740 0.046 0.000 0.302 157 N C 0.142 175.639 175.510 -0.022 0.000 1.074 157 N CA 0.166 53.220 53.050 0.007 0.000 0.850 157 N CB 1.899 40.393 38.487 0.012 0.000 1.228 157 N HN 0.188 nan 8.380 nan 0.000 0.491 158 G N -0.615 108.163 108.800 -0.037 0.000 2.229 158 G HA2 -0.180 3.807 3.960 0.046 0.000 0.189 158 G HA3 -0.180 3.807 3.960 0.046 0.000 0.189 158 G C -0.269 174.556 174.900 -0.124 0.000 1.000 158 G CA -0.068 44.987 45.100 -0.076 0.000 0.663 158 G HN 1.351 nan 8.290 nan 0.000 0.493 159 V N -0.090 119.764 119.914 -0.100 0.000 2.481 159 V HA 0.883 5.031 4.120 0.046 0.000 0.286 159 V C 0.166 176.228 176.094 -0.052 0.000 1.042 159 V CA -0.895 61.331 62.300 -0.124 0.000 0.928 159 V CB 1.730 33.518 31.823 -0.058 0.000 0.986 159 V HN 0.855 nan 8.190 nan 0.000 0.462 160 L N 5.398 126.573 121.223 -0.080 0.000 2.322 160 L HA 0.690 5.058 4.340 0.046 0.000 0.281 160 L C -0.420 176.367 176.870 -0.137 0.000 1.014 160 L CA -0.201 54.592 54.840 -0.078 0.000 0.815 160 L CB 1.585 43.594 42.059 -0.083 0.000 1.247 160 L HN 0.938 nan 8.230 nan 0.000 0.421 161 N N 2.269 120.807 118.700 -0.269 0.000 2.238 161 N HA 0.597 5.364 4.740 0.046 0.000 0.302 161 N C -1.674 173.270 175.510 -0.944 0.000 1.072 161 N CA -0.681 52.011 53.050 -0.597 0.000 0.792 161 N CB 2.101 40.093 38.487 -0.826 0.000 1.425 161 N HN 0.447 nan 8.380 nan 0.000 0.478 162 S N 1.440 116.665 115.700 -0.791 0.000 2.736 162 S HA 0.411 4.908 4.470 0.046 0.000 0.285 162 S C -1.433 172.975 174.600 -0.318 0.000 1.163 162 S CA -0.727 57.183 58.200 -0.483 0.000 1.025 162 S CB 0.461 63.571 63.200 -0.150 0.000 1.030 162 S HN 0.461 nan 8.310 nan 0.000 0.486 163 W N 3.202 124.573 121.300 0.118 0.000 2.375 163 W HA 0.410 5.100 4.660 0.050 0.000 0.336 163 W C 0.642 177.236 176.519 0.124 0.000 1.160 163 W CA -0.783 56.647 57.345 0.142 0.000 1.266 163 W CB 1.096 30.635 29.460 0.132 0.000 1.195 163 W HN 0.665 nan 8.180 nan 0.000 0.599 164 T N -1.606 113.133 114.554 0.308 0.000 2.948 164 T HA 0.280 4.657 4.350 0.046 0.000 0.285 164 T C -0.150 174.692 174.700 0.238 0.000 1.019 164 T CA -0.855 61.369 62.100 0.207 0.000 1.013 164 T CB 1.971 70.905 68.868 0.110 0.000 1.117 164 T HN 0.178 nan 8.240 nan 0.000 0.533 165 D N 0.491 120.981 120.400 0.150 0.000 2.383 165 D HA 0.088 4.755 4.640 0.046 0.000 0.248 165 D C 0.183 176.459 176.300 -0.039 0.000 1.170 165 D CA -0.265 53.810 54.000 0.126 0.000 0.977 165 D CB 0.766 41.611 40.800 0.074 0.000 1.120 165 D HN 0.621 nan 8.370 nan 0.000 0.481 166 Q N 1.474 121.158 119.800 -0.194 0.000 2.257 166 Q HA -0.050 4.317 4.340 0.046 0.000 0.273 166 Q C -0.649 175.173 176.000 -0.298 0.000 1.153 166 Q CA -0.066 55.391 55.803 -0.578 0.000 0.922 166 Q CB 0.105 28.549 28.738 -0.491 0.000 1.242 166 Q HN 0.276 nan 8.270 nan 0.000 0.409 167 D N 2.167 122.399 120.400 -0.280 0.000 2.531 167 D HA -0.093 4.575 4.640 0.046 0.000 0.239 167 D C 0.834 177.052 176.300 -0.138 0.000 1.144 167 D CA 0.762 54.665 54.000 -0.162 0.000 0.869 167 D CB 0.912 41.626 40.800 -0.143 0.000 1.160 167 D HN 0.615 nan 8.370 nan 0.000 0.484 168 S N 4.114 119.758 115.700 -0.093 0.000 2.359 168 S HA -0.286 4.212 4.470 0.046 0.000 0.224 168 S C 1.797 176.358 174.600 -0.065 0.000 1.035 168 S CA 0.939 59.097 58.200 -0.069 0.000 1.018 168 S CB -0.319 62.853 63.200 -0.047 0.000 0.876 168 S HN 0.647 nan 8.310 nan 0.000 0.448 169 K N 1.693 122.055 120.400 -0.063 0.000 2.097 169 K HA -0.155 4.192 4.320 0.046 0.000 0.205 169 K C 0.621 177.183 176.600 -0.064 0.000 1.050 169 K CA 1.769 58.023 56.287 -0.055 0.000 0.938 169 K CB -0.067 32.404 32.500 -0.049 0.000 0.718 169 K HN 0.633 nan 8.250 nan 0.000 0.442 170 D N -2.269 118.081 120.400 -0.083 0.000 2.594 170 D HA 0.071 4.738 4.640 0.046 0.000 0.256 170 D C -0.323 175.903 176.300 -0.123 0.000 1.393 170 D CA -0.147 53.801 54.000 -0.088 0.000 0.797 170 D CB 0.366 41.126 40.800 -0.067 0.000 1.110 170 D HN -0.034 nan 8.370 nan 0.000 0.495 171 S N -0.464 115.146 115.700 -0.151 0.000 3.445 171 S HA -0.175 4.322 4.470 0.046 0.000 0.319 171 S C 0.579 175.046 174.600 -0.222 0.000 1.209 171 S CA 1.250 59.329 58.200 -0.202 0.000 0.934 171 S CB -2.060 61.007 63.200 -0.222 0.000 0.999 171 S HN 0.857 nan 8.310 nan 0.000 0.582 172 T N -1.477 112.956 114.554 -0.201 0.000 2.910 172 T HA 0.770 5.147 4.350 0.046 0.000 0.279 172 T C -0.369 174.102 174.700 -0.383 0.000 0.989 172 T CA -0.646 61.372 62.100 -0.138 0.000 0.968 172 T CB 1.040 69.870 68.868 -0.063 0.000 1.135 172 T HN 0.153 nan 8.240 nan 0.000 0.562 173 Y N -0.812 119.303 120.300 -0.308 0.000 2.524 173 Y HA 0.661 5.238 4.550 0.045 0.000 0.344 173 Y C 0.317 175.726 175.900 -0.818 0.000 1.012 173 Y CA -0.813 57.008 58.100 -0.465 0.000 1.068 173 Y CB 2.709 40.902 38.460 -0.445 0.000 1.249 173 Y HN 0.756 nan 8.280 nan 0.000 0.468 174 S N 2.921 118.504 115.700 -0.195 0.000 2.569 174 S HA 0.648 5.146 4.470 0.046 0.000 0.280 174 S C -1.331 173.410 174.600 0.235 0.000 1.111 174 S CA -0.862 57.316 58.200 -0.038 0.000 0.887 174 S CB 1.901 65.100 63.200 -0.002 0.000 1.095 174 S HN 0.590 nan 8.310 nan 0.000 0.476 175 M N 2.745 122.558 119.600 0.355 0.000 2.518 175 M HA 0.546 5.053 4.480 0.046 0.000 0.300 175 M C -1.322 175.086 176.300 0.180 0.000 1.175 175 M CA -0.449 54.997 55.300 0.243 0.000 0.890 175 M CB 2.111 34.913 32.600 0.338 0.000 1.710 175 M HN 0.852 nan 8.290 nan 0.000 0.453 176 S N 1.638 117.360 115.700 0.037 0.000 2.542 176 S HA 0.723 5.220 4.470 0.046 0.000 0.293 176 S C -1.040 173.508 174.600 -0.086 0.000 1.089 176 S CA -0.675 57.560 58.200 0.058 0.000 0.961 176 S CB 2.054 65.339 63.200 0.141 0.000 1.062 176 S HN 0.642 nan 8.310 nan 0.000 0.483 177 S N 1.416 117.102 115.700 -0.024 0.000 2.707 177 S HA 0.631 5.129 4.470 0.046 0.000 0.303 177 S C -0.974 173.711 174.600 0.143 0.000 1.132 177 S CA -0.458 57.799 58.200 0.094 0.000 1.046 177 S CB 0.823 64.171 63.200 0.248 0.000 1.004 177 S HN 0.820 nan 8.310 nan 0.000 0.483 178 T N 5.286 119.823 114.554 -0.028 0.000 2.794 178 T HA 0.437 4.814 4.350 0.046 0.000 0.280 178 T C -0.434 174.050 174.700 -0.361 0.000 0.987 178 T CA -0.478 61.533 62.100 -0.149 0.000 0.993 178 T CB 1.016 69.786 68.868 -0.164 0.000 0.939 178 T HN 0.609 nan 8.240 nan 0.000 0.449 179 L N 3.339 124.124 121.223 -0.730 0.000 2.275 179 L HA 0.456 4.823 4.340 0.046 0.000 0.288 179 L C -0.258 176.350 176.870 -0.437 0.000 1.046 179 L CA -0.359 53.997 54.840 -0.807 0.000 0.805 179 L CB 0.973 42.283 42.059 -1.248 0.000 1.193 179 L HN 0.657 nan 8.230 nan 0.000 0.426 180 T N 5.836 120.224 114.554 -0.276 0.000 2.794 180 T HA 0.655 5.032 4.350 0.046 0.000 0.280 180 T C -0.316 174.309 174.700 -0.125 0.000 0.987 180 T CA -0.330 61.658 62.100 -0.187 0.000 0.993 180 T CB 1.387 70.170 68.868 -0.141 0.000 0.939 180 T HN 0.324 nan 8.240 nan 0.000 0.449 181 L N 1.539 122.708 121.223 -0.090 0.000 2.277 181 L HA 0.667 5.034 4.340 0.046 0.000 0.254 181 L C 0.716 177.582 176.870 -0.006 0.000 1.044 181 L CA -1.290 53.541 54.840 -0.014 0.000 0.842 181 L CB 1.542 43.643 42.059 0.070 0.000 1.422 181 L HN 0.639 nan 8.230 nan 0.000 0.422 182 T N -3.405 111.171 114.554 0.037 0.000 2.882 182 T HA 0.198 4.576 4.350 0.046 0.000 0.287 182 T C 0.746 175.495 174.700 0.082 0.000 1.014 182 T CA -0.634 61.489 62.100 0.038 0.000 1.049 182 T CB 1.150 70.044 68.868 0.043 0.000 1.001 182 T HN 0.603 nan 8.240 nan 0.000 0.525 183 K N 0.180 120.615 120.400 0.057 0.000 2.209 183 K HA -0.167 4.181 4.320 0.046 0.000 0.204 183 K C 1.785 178.470 176.600 0.143 0.000 1.048 183 K CA 1.206 57.553 56.287 0.101 0.000 0.940 183 K CB -0.148 32.385 32.500 0.054 0.000 0.729 183 K HN 0.736 nan 8.250 nan 0.000 0.451 184 D N 0.896 121.354 120.400 0.095 0.000 2.084 184 D HA -0.168 4.499 4.640 0.046 0.000 0.194 184 D C 1.510 177.859 176.300 0.082 0.000 0.990 184 D CA 1.205 55.248 54.000 0.070 0.000 0.826 184 D CB 0.254 41.083 40.800 0.048 0.000 0.971 184 D HN 0.266 nan 8.370 nan 0.000 0.453 185 E N -0.557 119.718 120.200 0.124 0.000 2.051 185 E HA -0.211 4.167 4.350 0.046 0.000 0.192 185 E C 2.151 178.912 176.600 0.269 0.000 0.991 185 E CA 0.748 57.258 56.400 0.182 0.000 0.799 185 E CB -0.312 29.523 29.700 0.224 0.000 0.748 185 E HN 0.385 nan 8.360 nan 0.000 0.449 186 Y N 1.785 122.189 120.300 0.173 0.000 2.207 186 Y HA -0.186 4.391 4.550 0.046 0.000 0.287 186 Y C 1.731 177.735 175.900 0.173 0.000 1.156 186 Y CA 1.543 59.767 58.100 0.207 0.000 1.182 186 Y CB 0.126 38.626 38.460 0.067 0.000 0.979 186 Y HN -0.004 nan 8.280 nan 0.000 0.521 187 E N -0.143 120.116 120.200 0.099 0.000 2.502 187 E HA -0.054 4.323 4.350 0.046 0.000 0.194 187 E C 1.183 177.726 176.600 -0.096 0.000 1.062 187 E CA 0.168 56.569 56.400 0.003 0.000 0.867 187 E CB 0.078 29.815 29.700 0.062 0.000 0.888 187 E HN 0.546 nan 8.360 nan 0.000 0.510 188 R N -0.038 120.346 120.500 -0.193 0.000 2.546 188 R HA 0.176 4.543 4.340 0.046 0.000 0.320 188 R C -0.234 175.726 176.300 -0.567 0.000 1.021 188 R CA -0.204 55.693 56.100 -0.339 0.000 1.088 188 R CB 0.253 30.331 30.300 -0.370 0.000 1.278 188 R HN 0.015 nan 8.270 nan 0.000 0.557 189 H N 0.944 119.946 119.070 -0.114 0.000 2.538 189 H HA 0.172 4.754 4.556 0.045 0.000 0.353 189 H C -0.069 175.085 175.328 -0.290 0.000 1.109 189 H CA -0.738 55.177 56.048 -0.221 0.000 1.192 189 H CB 2.219 31.800 29.762 -0.302 0.000 1.555 189 H HN 0.115 nan 8.280 nan 0.000 0.518 190 N N 1.821 120.412 118.700 -0.182 0.000 2.368 190 N HA -0.086 4.681 4.740 0.046 0.000 0.176 190 N C -0.256 175.069 175.510 -0.308 0.000 1.021 190 N CA 0.321 53.259 53.050 -0.187 0.000 0.888 190 N CB 0.652 39.064 38.487 -0.124 0.000 0.995 190 N HN 0.504 nan 8.380 nan 0.000 0.437 191 S N -0.874 114.536 115.700 -0.484 0.000 2.570 191 S HA 0.548 5.046 4.470 0.046 0.000 0.286 191 S C -1.511 172.617 174.600 -0.786 0.000 1.099 191 S CA -0.766 57.115 58.200 -0.532 0.000 0.913 191 S CB 1.384 64.405 63.200 -0.298 0.000 1.085 191 S HN 0.164 nan 8.310 nan 0.000 0.480 192 Y N 0.535 120.650 120.300 -0.309 0.000 2.361 192 Y HA 0.667 5.246 4.550 0.048 0.000 0.337 192 Y C 0.458 176.388 175.900 0.051 0.000 0.965 192 Y CA -0.569 57.512 58.100 -0.031 0.000 1.091 192 Y CB 2.372 40.897 38.460 0.108 0.000 1.182 192 Y HN 0.916 nan 8.280 nan 0.000 0.450 193 T N 1.490 116.142 114.554 0.163 0.000 2.893 193 T HA 0.551 4.928 4.350 0.046 0.000 0.291 193 T C -1.327 173.298 174.700 -0.126 0.000 1.028 193 T CA -0.612 61.505 62.100 0.029 0.000 0.995 193 T CB 1.233 70.083 68.868 -0.030 0.000 1.051 193 T HN 0.838 nan 8.240 nan 0.000 0.470 194 c N 4.389 122.799 118.600 -0.316 0.000 2.301 194 c HA 0.750 5.348 4.570 0.046 0.000 0.323 194 c C -0.375 173.495 174.090 -0.367 0.000 1.265 194 c CA -0.380 55.540 56.329 -0.682 0.000 1.503 194 c CB -0.389 41.701 42.510 -0.700 0.000 2.195 194 c HN 1.080 nan 8.230 nan 0.000 0.477 195 E N 4.019 124.022 120.200 -0.327 0.000 2.210 195 E HA 0.739 5.117 4.350 0.046 0.000 0.266 195 E C -0.914 175.586 176.600 -0.167 0.000 0.883 195 E CA -0.326 55.965 56.400 -0.182 0.000 0.761 195 E CB 1.775 31.398 29.700 -0.128 0.000 1.156 195 E HN 0.956 nan 8.360 nan 0.000 0.412 196 A N 3.097 125.842 122.820 -0.125 0.000 2.414 196 A HA 0.683 5.031 4.320 0.046 0.000 0.306 196 A C -0.885 176.653 177.584 -0.077 0.000 1.054 196 A CA -0.657 51.313 52.037 -0.112 0.000 0.724 196 A CB 2.031 20.949 19.000 -0.136 0.000 1.267 196 A HN 0.548 nan 8.150 nan 0.000 0.418 197 T N 1.504 116.022 114.554 -0.060 0.000 2.863 197 T HA 0.674 5.052 4.350 0.046 0.000 0.285 197 T C -0.817 173.892 174.700 0.014 0.000 1.009 197 T CA -0.270 61.817 62.100 -0.022 0.000 0.989 197 T CB 1.027 69.885 68.868 -0.017 0.000 1.004 197 T HN 0.709 nan 8.240 nan 0.000 0.455 198 H N 1.210 120.219 119.070 -0.101 0.000 2.974 198 H HA 0.272 4.857 4.556 0.048 0.000 0.366 198 H C 0.769 176.061 175.328 -0.060 0.000 1.155 198 H CA -0.692 55.288 56.048 -0.113 0.000 1.186 198 H CB 1.810 31.485 29.762 -0.145 0.000 1.799 198 H HN 0.663 nan 8.280 nan 0.000 0.541 199 K N 1.647 121.862 120.400 -0.308 0.000 2.259 199 K HA -0.190 4.157 4.320 0.046 0.000 0.206 199 K C 1.244 177.748 176.600 -0.160 0.000 1.044 199 K CA 2.390 58.537 56.287 -0.232 0.000 0.931 199 K CB -0.184 32.155 32.500 -0.268 0.000 0.726 199 K HN 0.715 nan 8.250 nan 0.000 0.467 200 T N -1.734 112.718 114.554 -0.171 0.000 2.946 200 T HA -0.055 4.323 4.350 0.046 0.000 0.271 200 T C 0.676 175.392 174.700 0.026 0.000 1.104 200 T CA 0.828 62.927 62.100 -0.002 0.000 1.114 200 T CB -0.119 68.842 68.868 0.156 0.000 0.867 200 T HN 0.082 nan 8.240 nan 0.000 0.513 201 S N 0.836 116.544 115.700 0.015 0.000 2.557 201 S HA 0.444 4.941 4.470 0.046 0.000 0.291 201 S C 1.152 175.751 174.600 -0.000 0.000 1.116 201 S CA -0.509 57.702 58.200 0.018 0.000 0.992 201 S CB 2.042 65.263 63.200 0.035 0.000 1.028 201 S HN 0.474 nan 8.310 nan 0.000 0.484 202 T N 0.450 115.003 114.554 -0.001 0.000 2.701 202 T HA -0.000 4.377 4.350 0.046 0.000 0.263 202 T C 0.865 175.561 174.700 -0.007 0.000 1.040 202 T CA 0.813 62.909 62.100 -0.006 0.000 1.147 202 T CB -0.204 68.662 68.868 -0.003 0.000 0.865 202 T HN 0.443 nan 8.240 nan 0.000 0.426 203 S N 2.899 118.596 115.700 -0.005 0.000 2.565 203 S HA 0.508 5.005 4.470 0.046 0.000 0.290 203 S C -2.487 172.107 174.600 -0.010 0.000 1.150 203 S CA -1.383 56.811 58.200 -0.009 0.000 1.058 203 S CB 1.342 64.536 63.200 -0.009 0.000 1.032 203 S HN 0.386 nan 8.310 nan 0.000 0.510 204 P HA 0.032 nan 4.420 nan 0.000 0.266 204 P C -0.910 176.372 177.300 -0.029 0.000 1.186 204 P CA 0.230 63.313 63.100 -0.028 0.000 0.767 204 P CB 0.321 31.999 31.700 -0.036 0.000 0.820 205 I N 1.662 122.208 120.570 -0.039 0.000 2.353 205 I HA 0.228 4.425 4.170 0.046 0.000 0.293 205 I C 0.167 176.248 176.117 -0.059 0.000 0.992 205 I CA -0.894 60.383 61.300 -0.038 0.000 1.268 205 I CB 1.574 39.552 38.000 -0.036 0.000 1.387 205 I HN 0.031 nan 8.210 nan 0.000 0.478 206 V N 6.559 126.444 119.914 -0.048 0.000 2.487 206 V HA 0.476 4.624 4.120 0.046 0.000 0.298 206 V C -0.142 175.924 176.094 -0.048 0.000 1.028 206 V CA -0.782 61.484 62.300 -0.057 0.000 0.860 206 V CB 1.651 33.450 31.823 -0.042 0.000 0.991 206 V HN 0.549 nan 8.190 nan 0.000 0.427 207 K N 2.730 123.091 120.400 -0.064 0.000 2.426 207 K HA 0.767 5.114 4.320 0.046 0.000 0.254 207 K C -0.996 175.604 176.600 0.001 0.000 0.936 207 K CA -0.281 55.987 56.287 -0.032 0.000 0.801 207 K CB 2.346 34.816 32.500 -0.050 0.000 1.139 207 K HN 0.754 nan 8.250 nan 0.000 0.424 208 S N 1.976 117.709 115.700 0.054 0.000 2.627 208 S HA 0.749 5.246 4.470 0.046 0.000 0.283 208 S C -1.133 173.586 174.600 0.199 0.000 1.127 208 S CA -0.851 57.408 58.200 0.099 0.000 0.863 208 S CB 1.394 64.606 63.200 0.020 0.000 1.121 208 S HN 0.532 nan 8.310 nan 0.000 0.479 209 F N -0.041 119.973 119.950 0.107 0.000 2.662 209 F HA 0.749 5.311 4.527 0.060 0.000 0.312 209 F C -1.290 174.606 175.800 0.159 0.000 1.113 209 F CA -0.684 57.383 58.000 0.111 0.000 0.951 209 F CB 1.352 40.422 39.000 0.117 0.000 1.344 209 F HN 0.553 nan 8.300 nan 0.000 0.462 210 N N 1.429 120.046 118.700 -0.137 0.000 2.284 210 N HA 0.443 5.210 4.740 0.046 0.000 0.289 210 N C -1.622 173.910 175.510 0.038 0.000 1.179 210 N CA -0.679 52.278 53.050 -0.155 0.000 0.774 210 N CB 2.870 41.337 38.487 -0.034 0.000 1.548 210 N HN 0.802 nan 8.380 nan 0.000 0.473 211 R N 0.725 121.245 120.500 0.033 0.000 2.459 211 R HA 0.607 4.974 4.340 0.046 0.000 0.281 211 R C 0.121 176.498 176.300 0.128 0.000 1.050 211 R CA -0.193 56.003 56.100 0.160 0.000 1.055 211 R CB 0.630 30.994 30.300 0.107 0.000 1.045 211 R HN 0.850 nan 8.270 nan 0.000 0.495 212 N N 0.000 118.796 118.700 0.160 0.000 1.763 212 N HA 0.000 4.767 4.740 0.046 0.000 0.220 212 N CA 0.000 nan 53.050 nan 0.000 0.885 212 N CB 0.000 nan 38.487 nan 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667