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 1hil_1_C 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 R 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 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 I N 1.287 121.878 120.570 0.035 0.000 2.304 2 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 2 I C 0.016 176.152 176.117 0.032 0.000 1.018 2 I CA -0.838 60.486 61.300 0.041 0.000 1.260 2 I CB 1.159 39.191 38.000 0.054 0.000 1.390 2 I HN 0.022 nan 8.210 nan 0.000 0.475 3 V N 7.605 127.540 119.914 0.035 0.000 2.530 3 V HA 0.230 4.350 4.120 -0.000 0.000 0.282 3 V C 0.435 176.553 176.094 0.039 0.000 1.048 3 V CA -0.233 62.089 62.300 0.038 0.000 0.997 3 V CB 1.126 32.972 31.823 0.038 0.000 0.987 3 V HN 0.563 nan 8.190 nan 0.000 0.477 4 M N 4.180 123.804 119.600 0.040 0.000 2.167 4 M HA 0.407 4.886 4.480 -0.000 0.000 0.333 4 M C -0.260 176.076 176.300 0.060 0.000 1.030 4 M CA -0.176 55.147 55.300 0.037 0.000 0.963 4 M CB 1.172 33.779 32.600 0.011 0.000 1.589 4 M HN 0.554 nan 8.290 nan 0.000 0.431 5 T N 3.492 118.085 114.554 0.066 0.000 2.792 5 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 5 T C -0.049 174.706 174.700 0.092 0.000 0.990 5 T CA -0.614 61.532 62.100 0.076 0.000 0.960 5 T CB 1.758 70.666 68.868 0.066 0.000 0.939 5 T HN 0.498 nan 8.240 nan 0.000 0.439 6 Q N 1.432 121.295 119.800 0.104 0.000 2.266 6 Q HA 0.732 5.071 4.340 -0.000 0.000 0.261 6 Q C -0.784 175.285 176.000 0.115 0.000 0.985 6 Q CA -0.765 55.118 55.803 0.133 0.000 0.873 6 Q CB 1.770 30.602 28.738 0.158 0.000 1.306 6 Q HN 0.596 nan 8.270 nan 0.000 0.447 7 S N 2.149 117.925 115.700 0.127 0.000 2.572 7 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 7 S C -2.590 172.067 174.600 0.095 0.000 1.150 7 S CA -0.972 57.284 58.200 0.094 0.000 0.944 7 S CB 1.848 65.095 63.200 0.078 0.000 1.071 7 S HN 0.454 nan 8.310 nan 0.000 0.479 8 P HA 0.405 nan 4.420 nan 0.000 0.279 8 P C 0.174 177.508 177.300 0.057 0.000 1.276 8 P CA -0.529 62.604 63.100 0.054 0.000 0.801 8 P CB 0.717 32.441 31.700 0.040 0.000 1.127 9 S N -1.341 114.384 115.700 0.041 0.000 2.414 9 S HA 0.026 4.496 4.470 -0.000 0.000 0.227 9 S C 1.076 175.694 174.600 0.030 0.000 1.022 9 S CA 0.734 58.954 58.200 0.034 0.000 0.958 9 S CB -0.195 63.015 63.200 0.018 0.000 0.797 9 S HN 0.663 nan 8.310 nan 0.000 0.493 10 S N -0.317 115.402 115.700 0.031 0.000 2.546 10 S HA 0.725 5.195 4.470 -0.000 0.000 0.274 10 S C -1.707 172.919 174.600 0.044 0.000 1.121 10 S CA -0.751 57.471 58.200 0.037 0.000 0.887 10 S CB 1.143 64.356 63.200 0.021 0.000 1.094 10 S HN 0.247 nan 8.310 nan 0.000 0.474 11 L N 2.871 124.128 121.223 0.057 0.000 2.464 11 L HA 0.516 4.855 4.340 -0.000 0.000 0.266 11 L C -0.829 176.082 176.870 0.069 0.000 0.965 11 L CA -0.431 54.440 54.840 0.051 0.000 0.833 11 L CB 2.566 44.648 42.059 0.038 0.000 1.296 11 L HN 0.698 nan 8.230 nan 0.000 0.405 12 T N 3.176 117.775 114.554 0.073 0.000 2.799 12 T HA 0.585 4.935 4.350 -0.000 0.000 0.286 12 T C -0.434 174.307 174.700 0.068 0.000 0.973 12 T CA -0.416 61.745 62.100 0.102 0.000 1.035 12 T CB 1.548 70.502 68.868 0.144 0.000 0.932 12 T HN 0.388 nan 8.240 nan 0.000 0.469 13 V N 0.605 120.554 119.914 0.058 0.000 2.962 13 V HA 0.859 4.979 4.120 -0.000 0.000 0.313 13 V C -0.168 175.935 176.094 0.015 0.000 1.099 13 V CA -1.165 61.150 62.300 0.024 0.000 0.971 13 V CB 1.818 33.644 31.823 0.005 0.000 1.028 13 V HN 0.872 nan 8.190 nan 0.000 0.430 14 T N 1.358 115.912 114.554 -0.001 0.000 2.875 14 T HA 0.794 5.144 4.350 -0.000 0.000 0.284 14 T C 0.394 175.080 174.700 -0.024 0.000 0.995 14 T CA 0.067 62.159 62.100 -0.013 0.000 1.060 14 T CB 1.398 70.258 68.868 -0.014 0.000 0.967 14 T HN 1.669 nan 8.240 nan 0.000 0.476 15 A N 1.278 124.082 122.820 -0.027 0.000 2.540 15 A HA 0.522 4.841 4.320 -0.000 0.000 0.239 15 A C 1.620 179.183 177.584 -0.036 0.000 1.061 15 A CA 0.305 52.323 52.037 -0.031 0.000 0.758 15 A CB -1.127 17.856 19.000 -0.029 0.000 0.991 15 A HN 2.077 nan 8.150 nan 0.000 0.502 16 G N 0.901 109.673 108.800 -0.046 0.000 2.213 16 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 16 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 16 G C 0.264 175.130 174.900 -0.055 0.000 0.991 16 G CA 0.491 45.561 45.100 -0.049 0.000 0.629 16 G HN 1.155 nan 8.290 nan 0.000 0.517 17 E N 0.645 120.812 120.200 -0.055 0.000 2.345 17 E HA 0.560 4.910 4.350 -0.000 0.000 0.259 17 E C 0.267 176.819 176.600 -0.080 0.000 1.117 17 E CA -0.616 55.750 56.400 -0.057 0.000 0.913 17 E CB 0.520 30.195 29.700 -0.042 0.000 1.057 17 E HN 0.192 nan 8.360 nan 0.000 0.432 18 K N 1.838 122.191 120.400 -0.078 0.000 2.297 18 K HA 0.236 4.556 4.320 -0.000 0.000 0.286 18 K C -1.534 175.006 176.600 -0.100 0.000 1.053 18 K CA -0.419 55.809 56.287 -0.098 0.000 0.940 18 K CB 1.098 33.550 32.500 -0.080 0.000 1.019 18 K HN 0.225 nan 8.250 nan 0.000 0.475 19 V N 4.613 124.445 119.914 -0.137 0.000 2.495 19 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 19 V C -0.453 175.551 176.094 -0.150 0.000 1.031 19 V CA -0.590 61.628 62.300 -0.135 0.000 0.871 19 V CB 1.686 33.408 31.823 -0.169 0.000 0.988 19 V HN 1.048 nan 8.190 nan 0.000 0.432 20 T N 3.135 117.624 114.554 -0.108 0.000 2.893 20 T HA 0.862 5.212 4.350 -0.000 0.000 0.291 20 T C -0.731 173.925 174.700 -0.073 0.000 1.028 20 T CA -0.823 61.214 62.100 -0.105 0.000 0.995 20 T CB 1.937 70.767 68.868 -0.063 0.000 1.051 20 T HN 0.740 nan 8.240 nan 0.000 0.470 21 M N 0.531 120.090 119.600 -0.069 0.000 2.501 21 M HA 0.761 5.241 4.480 -0.000 0.000 0.293 21 M C -1.382 175.013 176.300 0.158 0.000 1.192 21 M CA -0.777 54.540 55.300 0.028 0.000 0.886 21 M CB 2.422 35.028 32.600 0.010 0.000 1.710 21 M HN 0.485 nan 8.290 nan 0.000 0.457 22 S N 1.083 116.917 115.700 0.223 0.000 2.621 22 S HA 0.783 5.253 4.470 -0.000 0.000 0.302 22 S C -1.303 173.504 174.600 0.345 0.000 1.093 22 S CA -0.690 57.679 58.200 0.283 0.000 1.017 22 S CB 1.934 65.235 63.200 0.169 0.000 1.077 22 S HN 0.845 nan 8.310 nan 0.000 0.517 23 c N 3.020 121.817 118.600 0.329 0.000 2.607 23 c HA 0.753 5.323 4.570 -0.000 0.000 0.350 23 c C -0.416 173.807 174.090 0.222 0.000 1.101 23 c CA -0.394 56.051 56.329 0.193 0.000 1.282 23 c CB -0.126 42.368 42.510 -0.027 0.000 1.825 23 c HN 0.997 nan 8.230 nan 0.000 0.460 24 T N 2.849 117.495 114.554 0.154 0.000 2.856 24 T HA 0.790 5.140 4.350 -0.000 0.000 0.283 24 T C -0.159 174.617 174.700 0.127 0.000 1.008 24 T CA -0.321 61.872 62.100 0.155 0.000 0.997 24 T CB 1.533 70.459 68.868 0.095 0.000 0.992 24 T HN 1.104 nan 8.240 nan 0.000 0.454 25 S N 1.206 116.998 115.700 0.154 0.000 2.549 25 S HA 0.428 4.897 4.470 -0.000 0.000 0.297 25 S C 1.159 175.803 174.600 0.072 0.000 1.115 25 S CA -0.429 57.831 58.200 0.099 0.000 1.059 25 S CB 1.417 64.684 63.200 0.111 0.000 1.046 25 S HN 0.969 nan 8.310 nan 0.000 0.506 26 S N 0.890 116.621 115.700 0.052 0.000 2.603 26 S HA 0.287 4.757 4.470 -0.000 0.000 0.229 26 S C 1.641 176.263 174.600 0.036 0.000 0.972 26 S CA 0.251 58.476 58.200 0.041 0.000 0.935 26 S CB -1.036 62.186 63.200 0.037 0.000 0.769 26 S HN 2.031 nan 8.310 nan 0.000 0.536 27 G N 2.005 110.838 108.800 0.055 0.000 2.363 27 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.238 27 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.238 27 G C 0.768 175.681 174.900 0.021 0.000 1.062 27 G CA 0.475 45.595 45.100 0.034 0.000 0.629 27 G HN 0.563 nan 8.290 nan 0.000 0.514 28 K N -0.097 120.323 120.400 0.034 0.000 2.413 28 K HA 0.357 4.677 4.320 -0.000 0.000 0.204 28 K C 0.803 177.367 176.600 -0.060 0.000 1.041 28 K CA 0.242 56.520 56.287 -0.015 0.000 1.082 28 K CB 0.777 33.281 32.500 0.007 0.000 0.871 28 K HN 0.266 nan 8.250 nan 0.000 0.535 29 Q N 1.385 121.171 119.800 -0.022 0.000 2.451 29 Q HA -0.224 4.115 4.340 -0.000 0.000 0.305 29 Q C -1.093 174.858 176.000 -0.080 0.000 1.345 29 Q CA 1.215 56.996 55.803 -0.036 0.000 0.854 29 Q CB -1.379 27.336 28.738 -0.039 0.000 1.162 29 Q HN 0.482 nan 8.270 nan 0.000 0.440 30 K N -1.520 118.822 120.400 -0.096 0.000 2.536 30 K HA 0.590 4.910 4.320 -0.000 0.000 0.269 30 K C -1.039 175.463 176.600 -0.163 0.000 0.965 30 K CA -1.088 55.080 56.287 -0.198 0.000 0.860 30 K CB 1.509 33.713 32.500 -0.493 0.000 1.423 30 K HN -0.057 nan 8.250 nan 0.000 0.438 31 N N 1.514 120.146 118.700 -0.113 0.000 2.426 31 N HA 0.192 4.931 4.740 -0.000 0.000 0.275 31 N C -1.239 174.222 175.510 -0.082 0.000 1.019 31 N CA -0.341 52.726 53.050 0.029 0.000 0.941 31 N CB 0.777 39.425 38.487 0.268 0.000 1.123 31 N HN 0.470 nan 8.380 nan 0.000 0.486 32 Y N 2.146 122.529 120.300 0.138 0.000 2.817 32 Y HA 0.233 4.783 4.550 -0.000 0.000 0.339 32 Y C 0.100 176.001 175.900 0.002 0.000 1.281 32 Y CA -0.383 57.830 58.100 0.189 0.000 1.564 32 Y CB 0.370 39.001 38.460 0.285 0.000 1.628 32 Y HN 0.262 nan 8.280 nan 0.000 0.489 33 L N 2.518 123.694 121.223 -0.077 0.000 2.349 33 L HA 0.604 4.944 4.340 -0.000 0.000 0.278 33 L C -0.757 175.968 176.870 -0.241 0.000 0.996 33 L CA -0.048 54.569 54.840 -0.371 0.000 0.825 33 L CB 1.592 43.039 42.059 -1.019 0.000 1.243 33 L HN 0.246 nan 8.230 nan 0.000 0.412 34 T N 3.767 118.190 114.554 -0.219 0.000 2.856 34 T HA 0.477 4.826 4.350 -0.000 0.000 0.283 34 T C -1.082 173.489 174.700 -0.215 0.000 1.008 34 T CA -0.151 61.853 62.100 -0.160 0.000 0.997 34 T CB 1.067 69.862 68.868 -0.121 0.000 0.992 34 T HN 0.510 nan 8.240 nan 0.000 0.454 35 W N 1.945 123.166 121.300 -0.130 0.000 2.520 35 W HA 0.637 5.297 4.660 0.000 0.000 0.323 35 W C -0.858 175.564 176.519 -0.161 0.000 1.062 35 W CA -0.674 56.681 57.345 0.017 0.000 1.215 35 W CB 0.863 30.366 29.460 0.071 0.000 1.340 35 W HN 0.576 nan 8.180 nan 0.000 0.516 36 Y N 0.980 121.550 120.300 0.450 0.000 2.524 36 Y HA 0.399 4.948 4.550 -0.000 0.000 0.344 36 Y C -0.106 175.958 175.900 0.273 0.000 1.012 36 Y CA -1.453 56.831 58.100 0.307 0.000 1.068 36 Y CB 2.020 40.651 38.460 0.285 0.000 1.249 36 Y HN 0.299 nan 8.280 nan 0.000 0.468 37 Q N 2.471 122.412 119.800 0.235 0.000 2.330 37 Q HA 0.359 4.698 4.340 -0.000 0.000 0.269 37 Q C -1.617 174.381 176.000 -0.002 0.000 1.022 37 Q CA -0.848 54.911 55.803 -0.073 0.000 0.796 37 Q CB 1.826 30.473 28.738 -0.151 0.000 1.271 37 Q HN 0.810 nan 8.270 nan 0.000 0.450 38 Q N 4.171 123.949 119.800 -0.036 0.000 2.339 38 Q HA 0.353 4.693 4.340 -0.000 0.000 0.268 38 Q C -1.257 174.719 176.000 -0.040 0.000 1.027 38 Q CA -0.562 55.257 55.803 0.027 0.000 0.759 38 Q CB 1.314 30.149 28.738 0.162 0.000 1.244 38 Q HN 0.472 nan 8.270 nan 0.000 0.464 39 K N 3.783 124.164 120.400 -0.032 0.000 2.098 39 K HA 0.405 4.725 4.320 -0.000 0.000 0.257 39 K C -2.335 174.262 176.600 -0.006 0.000 0.999 39 K CA -1.863 54.408 56.287 -0.027 0.000 0.924 39 K CB 0.843 33.333 32.500 -0.017 0.000 1.028 39 K HN 0.531 nan 8.250 nan 0.000 0.466 40 P HA -0.100 nan 4.420 nan 0.000 0.260 40 P C 0.440 177.742 177.300 0.003 0.000 1.185 40 P CA 0.807 63.910 63.100 0.006 0.000 0.763 40 P CB 0.119 31.822 31.700 0.006 0.000 0.776 41 G N 2.345 111.148 108.800 0.005 0.000 2.143 41 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 41 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 41 G C -0.118 174.780 174.900 -0.003 0.000 0.991 41 G CA 0.373 45.474 45.100 0.001 0.000 0.689 41 G HN 0.806 nan 8.290 nan 0.000 0.522 42 Q N -0.939 118.859 119.800 -0.004 0.000 2.501 42 Q HA 0.760 5.099 4.340 -0.000 0.000 0.288 42 Q C -3.083 172.910 176.000 -0.011 0.000 1.051 42 Q CA -2.293 53.506 55.803 -0.007 0.000 0.788 42 Q CB 2.322 31.057 28.738 -0.004 0.000 1.469 42 Q HN 0.179 nan 8.270 nan 0.000 0.416 43 P HA 0.221 nan 4.420 nan 0.000 0.272 43 P C -2.493 174.802 177.300 -0.008 0.000 1.230 43 P CA -1.119 61.963 63.100 -0.030 0.000 0.788 43 P CB -0.308 31.374 31.700 -0.030 0.000 0.949 44 P HA 0.088 nan 4.420 nan 0.000 0.269 44 P C -0.374 177.006 177.300 0.133 0.000 1.215 44 P CA 0.400 63.533 63.100 0.054 0.000 0.780 44 P CB 0.249 31.915 31.700 -0.056 0.000 0.898 45 K N 0.511 121.029 120.400 0.196 0.000 2.427 45 K HA 0.433 4.752 4.320 -0.000 0.000 0.252 45 K C -1.098 175.599 176.600 0.161 0.000 0.931 45 K CA -1.011 55.367 56.287 0.152 0.000 0.793 45 K CB 1.192 33.724 32.500 0.053 0.000 1.211 45 K HN 0.026 nan 8.250 nan 0.000 0.426 46 V N 3.997 123.948 119.914 0.061 0.000 2.617 46 V HA -0.081 4.039 4.120 -0.000 0.000 0.304 46 V C 1.072 177.095 176.094 -0.118 0.000 1.040 46 V CA 0.014 62.195 62.300 -0.199 0.000 1.149 46 V CB 0.473 32.186 31.823 -0.183 0.000 0.914 46 V HN 0.824 nan 8.190 nan 0.000 0.487 47 L N 5.508 126.654 121.223 -0.129 0.000 2.433 47 L HA 0.528 4.868 4.340 -0.000 0.000 0.200 47 L C 0.387 177.208 176.870 -0.081 0.000 1.059 47 L CA 1.279 56.053 54.840 -0.110 0.000 0.835 47 L CB 0.487 42.493 42.059 -0.089 0.000 1.076 47 L HN 0.513 nan 8.230 nan 0.000 0.481 48 I N -0.327 120.233 120.570 -0.017 0.000 2.607 48 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 48 I C -1.426 174.704 176.117 0.022 0.000 1.129 48 I CA -0.925 60.368 61.300 -0.013 0.000 1.042 48 I CB 2.054 40.101 38.000 0.077 0.000 1.242 48 I HN 0.063 nan 8.210 nan 0.000 0.421 49 Y N 2.688 122.888 120.300 -0.168 0.000 2.633 49 Y HA 0.589 5.138 4.550 -0.000 0.000 0.339 49 Y C -0.703 175.096 175.900 -0.169 0.000 1.045 49 Y CA -1.687 56.254 58.100 -0.265 0.000 1.098 49 Y CB 0.575 38.732 38.460 -0.505 0.000 1.296 49 Y HN 0.560 nan 8.280 nan 0.000 0.494 50 W N 0.994 122.327 121.300 0.055 0.000 6.170 50 W HA -0.256 4.404 4.660 -0.001 0.000 0.394 50 W C 1.136 177.601 176.519 -0.090 0.000 1.480 50 W CA 2.028 59.300 57.345 -0.121 0.000 1.027 50 W CB -2.166 27.214 29.460 -0.133 0.000 2.638 50 W HN 1.527 nan 8.180 nan 0.000 1.547 51 A N -2.294 120.595 122.820 0.116 0.000 3.292 51 A HA -0.399 3.921 4.320 -0.000 0.000 0.241 51 A C 1.630 179.339 177.584 0.208 0.000 0.569 51 A CA 3.803 55.951 52.037 0.185 0.000 1.149 51 A CB -1.914 17.273 19.000 0.312 0.000 1.321 51 A HN 1.470 nan 8.150 nan 0.000 0.679 52 S N -2.697 113.065 115.700 0.102 0.000 2.911 52 S HA 0.429 4.899 4.470 -0.000 0.000 0.261 52 S C 0.130 174.687 174.600 -0.071 0.000 1.021 52 S CA 0.754 58.980 58.200 0.044 0.000 1.222 52 S CB 0.178 63.417 63.200 0.065 0.000 1.171 52 S HN 0.850 nan 8.310 nan 0.000 0.669 53 T N 3.904 118.317 114.554 -0.235 0.000 2.744 53 T HA 0.410 4.760 4.350 -0.000 0.000 0.291 53 T C 0.021 174.391 174.700 -0.549 0.000 0.957 53 T CA -0.475 61.356 62.100 -0.447 0.000 1.002 53 T CB 0.748 69.136 68.868 -0.800 0.000 0.919 53 T HN 0.282 nan 8.240 nan 0.000 0.468 54 R N 2.569 122.896 120.500 -0.289 0.000 2.490 54 R HA 0.226 4.565 4.340 -0.000 0.000 0.280 54 R C 0.584 176.796 176.300 -0.146 0.000 1.077 54 R CA -0.694 55.295 56.100 -0.184 0.000 1.065 54 R CB 0.729 30.977 30.300 -0.087 0.000 1.003 54 R HN 0.564 nan 8.270 nan 0.000 0.470 55 E N 0.938 121.117 120.200 -0.036 0.000 2.409 55 E HA 0.029 4.379 4.350 -0.000 0.000 0.257 55 E C -0.179 176.428 176.600 0.011 0.000 1.150 55 E CA 0.169 56.607 56.400 0.064 0.000 0.942 55 E CB 0.791 30.513 29.700 0.035 0.000 0.979 55 E HN 0.422 nan 8.360 nan 0.000 0.447 56 S N -0.255 115.458 115.700 0.023 0.000 2.549 56 S HA 0.334 4.804 4.470 -0.000 0.000 0.283 56 S C 1.055 175.653 174.600 -0.002 0.000 1.320 56 S CA 0.571 58.777 58.200 0.009 0.000 1.058 56 S CB 0.732 63.940 63.200 0.014 0.000 0.882 56 S HN 0.710 nan 8.310 nan 0.000 0.498 57 G N 1.898 110.698 108.800 -0.001 0.000 2.241 57 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 57 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 57 G C 0.147 175.042 174.900 -0.008 0.000 0.998 57 G CA -0.066 45.033 45.100 -0.001 0.000 0.621 57 G HN 0.722 nan 8.290 nan 0.000 0.519 58 V N 4.399 124.296 119.914 -0.029 0.000 2.521 58 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 58 V C -0.688 175.426 176.094 0.033 0.000 1.034 58 V CA -0.693 61.572 62.300 -0.058 0.000 1.045 58 V CB 1.028 32.773 31.823 -0.129 0.000 0.974 58 V HN 0.360 nan 8.190 nan 0.000 0.480 59 P HA 0.199 nan 4.420 nan 0.000 0.274 59 P C 0.058 177.460 177.300 0.170 0.000 1.237 59 P CA -0.392 62.800 63.100 0.153 0.000 0.793 59 P CB 0.961 32.764 31.700 0.172 0.000 0.977 60 D N 0.735 121.186 120.400 0.085 0.000 2.221 60 D HA -0.174 4.465 4.640 -0.000 0.000 0.204 60 D C 1.913 178.229 176.300 0.026 0.000 0.982 60 D CA 1.227 55.255 54.000 0.048 0.000 0.857 60 D CB -0.316 40.494 40.800 0.016 0.000 0.934 60 D HN 0.548 nan 8.370 nan 0.000 0.475 61 R N -0.160 120.340 120.500 0.000 0.000 2.241 61 R HA -0.059 4.281 4.340 -0.000 0.000 0.224 61 R C 0.183 176.327 176.300 -0.260 0.000 1.101 61 R CA 0.418 56.434 56.100 -0.140 0.000 0.995 61 R CB -0.586 29.584 30.300 -0.217 0.000 0.870 61 R HN 0.047 nan 8.270 nan 0.000 0.463 62 F N 1.630 121.529 119.950 -0.084 0.000 2.411 62 F HA 0.279 4.806 4.527 0.000 0.000 0.355 62 F C 0.080 175.804 175.800 -0.126 0.000 1.117 62 F CA -0.141 57.784 58.000 -0.126 0.000 1.139 62 F CB 1.877 40.810 39.000 -0.111 0.000 1.120 62 F HN -0.187 nan 8.300 nan 0.000 0.493 63 T N 2.734 117.281 114.554 -0.011 0.000 2.840 63 T HA 0.535 4.884 4.350 -0.000 0.000 0.287 63 T C 0.128 174.787 174.700 -0.069 0.000 0.991 63 T CA -0.827 61.254 62.100 -0.032 0.000 0.964 63 T CB 1.347 70.188 68.868 -0.046 0.000 0.954 63 T HN 0.774 nan 8.240 nan 0.000 0.438 64 G N 1.557 110.338 108.800 -0.032 0.000 2.367 64 G HA2 0.623 4.582 3.960 -0.000 0.000 0.314 64 G HA3 0.623 4.582 3.960 -0.000 0.000 0.314 64 G C -0.644 174.326 174.900 0.117 0.000 1.130 64 G CA -0.292 44.822 45.100 0.024 0.000 0.864 64 G HN 0.677 nan 8.290 nan 0.000 0.486 65 S N -1.237 114.580 115.700 0.194 0.000 2.671 65 S HA 0.939 5.409 4.470 -0.000 0.000 0.277 65 S C 0.071 174.820 174.600 0.248 0.000 1.165 65 S CA 0.409 58.712 58.200 0.171 0.000 0.822 65 S CB 1.724 64.971 63.200 0.079 0.000 1.150 65 S HN 2.194 nan 8.310 nan 0.000 0.479 66 G N 0.711 109.576 108.800 0.107 0.000 2.423 66 G HA2 0.346 4.305 3.960 -0.000 0.000 0.684 66 G HA3 0.346 4.305 3.960 -0.000 0.000 0.684 66 G C -0.884 173.890 174.900 -0.209 0.000 1.309 66 G CA 0.009 45.049 45.100 -0.101 0.000 0.950 66 G HN 1.110 nan 8.290 nan 0.000 0.587 67 S N -1.241 114.127 115.700 -0.553 0.000 2.567 67 S HA 0.832 5.302 4.470 -0.000 0.000 0.270 67 S C 0.970 175.257 174.600 -0.521 0.000 1.152 67 S CA 1.400 59.378 58.200 -0.370 0.000 0.835 67 S CB 1.006 64.126 63.200 -0.133 0.000 1.115 67 S HN 2.981 nan 8.310 nan 0.000 0.459 68 G N 2.298 110.954 108.800 -0.241 0.000 3.377 68 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.304 68 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.304 68 G C 0.856 175.680 174.900 -0.127 0.000 1.366 68 G CA 1.486 46.495 45.100 -0.152 0.000 1.020 68 G HN 1.934 nan 8.290 nan 0.000 0.621 69 T N -2.195 112.224 114.554 -0.226 0.000 3.004 69 T HA 0.477 4.826 4.350 -0.000 0.000 0.266 69 T C 0.034 174.655 174.700 -0.133 0.000 0.986 69 T CA 1.221 63.284 62.100 -0.060 0.000 0.902 69 T CB 0.890 69.747 68.868 -0.019 0.000 1.118 69 T HN 0.737 nan 8.240 nan 0.000 0.522 70 D N 0.389 120.506 120.400 -0.472 0.000 2.481 70 D HA 0.564 5.203 4.640 -0.000 0.000 0.246 70 D C -1.393 174.617 176.300 -0.484 0.000 1.109 70 D CA -0.666 53.172 54.000 -0.270 0.000 0.845 70 D CB 0.800 41.508 40.800 -0.153 0.000 1.160 70 D HN 0.158 nan 8.370 nan 0.000 0.534 71 F N 1.210 121.221 119.950 0.103 0.000 2.588 71 F HA 0.623 5.149 4.527 -0.000 0.000 0.314 71 F C 0.276 176.255 175.800 0.299 0.000 1.069 71 F CA -0.717 57.396 58.000 0.189 0.000 0.931 71 F CB 2.670 41.786 39.000 0.193 0.000 1.260 71 F HN 0.031 nan 8.300 nan 0.000 0.465 72 T N 3.049 117.894 114.554 0.485 0.000 2.912 72 T HA 0.496 4.846 4.350 -0.000 0.000 0.299 72 T C -1.359 173.410 174.700 0.116 0.000 1.052 72 T CA -0.586 61.689 62.100 0.292 0.000 0.996 72 T CB 1.769 70.707 68.868 0.118 0.000 1.070 72 T HN 0.470 nan 8.240 nan 0.000 0.465 73 L N 2.547 123.613 121.223 -0.261 0.000 2.313 73 L HA 0.628 4.968 4.340 -0.000 0.000 0.283 73 L C -0.606 176.048 176.870 -0.361 0.000 1.013 73 L CA -0.396 54.067 54.840 -0.628 0.000 0.816 73 L CB 1.573 42.818 42.059 -1.357 0.000 1.236 73 L HN 0.683 nan 8.230 nan 0.000 0.419 74 T N 5.462 119.850 114.554 -0.275 0.000 2.841 74 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 74 T C -0.293 174.224 174.700 -0.306 0.000 1.000 74 T CA -0.297 61.664 62.100 -0.232 0.000 0.977 74 T CB 1.607 70.386 68.868 -0.149 0.000 0.979 74 T HN 0.339 nan 8.240 nan 0.000 0.446 75 I N 2.676 123.031 120.570 -0.360 0.000 2.382 75 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 75 I C 1.495 177.424 176.117 -0.314 0.000 1.002 75 I CA -0.593 60.408 61.300 -0.498 0.000 1.135 75 I CB 1.952 39.583 38.000 -0.615 0.000 1.288 75 I HN 0.769 nan 8.210 nan 0.000 0.448 76 S N 2.798 118.337 115.700 -0.268 0.000 2.406 76 S HA -0.038 4.431 4.470 -0.000 0.000 0.228 76 S C 0.898 175.408 174.600 -0.150 0.000 1.020 76 S CA 0.338 58.435 58.200 -0.172 0.000 0.965 76 S CB 0.103 63.223 63.200 -0.134 0.000 0.798 76 S HN 0.576 nan 8.310 nan 0.000 0.488 77 S N 0.601 116.196 115.700 -0.175 0.000 2.511 77 S HA 0.429 4.899 4.470 -0.000 0.000 0.233 77 S C -0.912 173.596 174.600 -0.153 0.000 1.104 77 S CA -0.652 57.469 58.200 -0.132 0.000 1.129 77 S CB 1.173 64.314 63.200 -0.099 0.000 1.159 77 S HN 0.408 nan 8.310 nan 0.000 0.451 78 V N 5.388 125.214 119.914 -0.146 0.000 2.637 78 V HA 0.497 4.617 4.120 -0.000 0.000 0.296 78 V C -0.566 175.481 176.094 -0.078 0.000 1.046 78 V CA 0.555 62.771 62.300 -0.141 0.000 1.066 78 V CB 1.330 33.081 31.823 -0.119 0.000 0.968 78 V HN 0.833 nan 8.190 nan 0.000 0.483 79 Q N 4.230 123.998 119.800 -0.054 0.000 2.351 79 Q HA 0.562 4.902 4.340 -0.000 0.000 0.273 79 Q C 0.881 176.888 176.000 0.012 0.000 1.077 79 Q CA -0.006 55.786 55.803 -0.018 0.000 0.843 79 Q CB 1.899 30.633 28.738 -0.006 0.000 1.367 79 Q HN 0.827 nan 8.270 nan 0.000 0.449 80 A N 1.169 123.996 122.820 0.011 0.000 1.972 80 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 80 A C 1.474 179.082 177.584 0.039 0.000 1.169 80 A CA 1.961 54.008 52.037 0.017 0.000 0.635 80 A CB -0.383 18.617 19.000 0.001 0.000 0.810 80 A HN 0.791 nan 8.150 nan 0.000 0.446 81 E N -0.408 119.823 120.200 0.051 0.000 2.478 81 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 81 E C -0.010 176.665 176.600 0.124 0.000 1.046 81 E CA 0.972 57.414 56.400 0.070 0.000 0.870 81 E CB -0.266 29.474 29.700 0.068 0.000 0.818 81 E HN 0.482 nan 8.360 nan 0.000 0.527 82 D N 0.728 121.222 120.400 0.156 0.000 2.340 82 D HA 0.049 4.689 4.640 -0.000 0.000 0.220 82 D C -0.047 176.416 176.300 0.272 0.000 1.039 82 D CA 0.047 54.216 54.000 0.282 0.000 0.866 82 D CB 0.130 41.073 40.800 0.238 0.000 0.913 82 D HN 0.125 nan 8.370 nan 0.000 0.523 83 L N 1.188 122.504 121.223 0.155 0.000 2.500 83 L HA 0.371 4.711 4.340 -0.000 0.000 0.272 83 L C 0.567 177.497 176.870 0.100 0.000 1.149 83 L CA -0.204 54.716 54.840 0.133 0.000 0.897 83 L CB -0.299 41.803 42.059 0.071 0.000 1.178 83 L HN -0.030 nan 8.230 nan 0.000 0.473 84 A N 3.338 126.217 122.820 0.099 0.000 2.483 84 A HA 0.764 5.083 4.320 -0.000 0.000 0.306 84 A C -1.524 175.984 177.584 -0.128 0.000 1.137 84 A CA -0.557 51.427 52.037 -0.089 0.000 0.626 84 A CB 0.791 19.599 19.000 -0.320 0.000 1.352 84 A HN 0.123 nan 8.150 nan 0.000 0.508 85 V N 0.709 120.483 119.914 -0.234 0.000 2.398 85 V HA 0.478 4.597 4.120 -0.000 0.000 0.286 85 V C -1.402 174.444 176.094 -0.413 0.000 1.026 85 V CA -0.184 61.971 62.300 -0.242 0.000 0.868 85 V CB 0.859 32.520 31.823 -0.272 0.000 0.982 85 V HN 0.640 nan 8.190 nan 0.000 0.443 86 Y N 4.320 124.578 120.300 -0.070 0.000 2.335 86 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 86 Y C -0.357 175.624 175.900 0.135 0.000 0.987 86 Y CA -0.423 57.757 58.100 0.133 0.000 1.140 86 Y CB 1.116 39.689 38.460 0.190 0.000 1.173 86 Y HN 0.531 nan 8.280 nan 0.000 0.486 87 Y N 2.197 122.785 120.300 0.480 0.000 2.409 87 Y HA 0.524 5.074 4.550 -0.000 0.000 0.339 87 Y C 0.387 176.536 175.900 0.415 0.000 1.033 87 Y CA -1.239 57.105 58.100 0.407 0.000 1.094 87 Y CB 1.198 39.847 38.460 0.315 0.000 1.210 87 Y HN 0.712 nan 8.280 nan 0.000 0.456 88 c N 1.659 120.404 118.600 0.241 0.000 2.345 88 c HA 0.798 5.368 4.570 -0.000 0.000 0.370 88 c C -0.640 173.423 174.090 -0.045 0.000 1.209 88 c CA -0.669 55.529 56.329 -0.218 0.000 2.133 88 c CB 1.491 43.458 42.510 -0.905 0.000 2.293 88 c HN 0.867 nan 8.230 nan 0.000 0.544 89 Q N 1.609 121.282 119.800 -0.213 0.000 2.284 89 Q HA 0.274 4.614 4.340 -0.000 0.000 0.269 89 Q C -1.423 174.409 176.000 -0.280 0.000 1.026 89 Q CA -0.167 55.446 55.803 -0.316 0.000 0.831 89 Q CB 1.714 30.237 28.738 -0.359 0.000 1.322 89 Q HN 0.966 nan 8.270 nan 0.000 0.419 90 N N 2.296 120.845 118.700 -0.252 0.000 2.399 90 N HA -0.000 4.739 4.740 -0.000 0.000 0.259 90 N C -0.529 174.925 175.510 -0.094 0.000 1.160 90 N CA 0.386 53.360 53.050 -0.127 0.000 0.946 90 N CB 0.817 39.266 38.487 -0.063 0.000 1.156 90 N HN 0.553 nan 8.380 nan 0.000 0.489 91 D N 2.225 122.633 120.400 0.014 0.000 2.463 91 D HA 0.050 4.690 4.640 -0.000 0.000 0.224 91 D C 0.178 176.546 176.300 0.112 0.000 1.174 91 D CA -0.118 53.916 54.000 0.056 0.000 0.829 91 D CB -0.116 40.759 40.800 0.125 0.000 0.993 91 D HN 0.690 nan 8.370 nan 0.000 0.497 92 Y N -0.583 119.710 120.300 -0.012 0.000 2.464 92 Y HA 0.395 4.945 4.550 -0.000 0.000 0.288 92 Y C 0.295 176.141 175.900 -0.089 0.000 1.133 92 Y CA 0.320 58.387 58.100 -0.056 0.000 1.223 92 Y CB 0.545 39.043 38.460 0.062 0.000 1.187 92 Y HN -0.109 nan 8.280 nan 0.000 0.539 93 S N 0.644 116.330 115.700 -0.023 0.000 2.549 93 S HA 0.384 4.854 4.470 -0.000 0.000 0.280 93 S C -1.456 173.112 174.600 -0.053 0.000 1.109 93 S CA -0.936 57.192 58.200 -0.121 0.000 0.905 93 S CB 0.747 63.929 63.200 -0.030 0.000 1.081 93 S HN 0.304 nan 8.310 nan 0.000 0.477 94 N N 3.791 122.448 118.700 -0.071 0.000 2.530 94 N HA 0.364 5.104 4.740 -0.000 0.000 0.273 94 N C -2.267 173.230 175.510 -0.022 0.000 1.173 94 N CA -0.892 52.131 53.050 -0.045 0.000 0.967 94 N CB 0.375 38.832 38.487 -0.049 0.000 1.109 94 N HN 0.493 nan 8.380 nan 0.000 0.453 95 P HA 0.172 nan 4.420 nan 0.000 0.275 95 P C -0.335 176.950 177.300 -0.025 0.000 1.227 95 P CA -0.234 62.858 63.100 -0.014 0.000 0.781 95 P CB 0.973 32.672 31.700 -0.001 0.000 0.906 96 L N 2.833 124.030 121.223 -0.043 0.000 2.360 96 L HA 0.244 4.584 4.340 -0.000 0.000 0.276 96 L C 1.011 177.811 176.870 -0.117 0.000 1.121 96 L CA 0.170 54.952 54.840 -0.096 0.000 0.845 96 L CB 0.323 42.318 42.059 -0.106 0.000 1.143 96 L HN 0.545 nan 8.230 nan 0.000 0.452 97 T N -0.503 113.948 114.554 -0.172 0.000 2.893 97 T HA 0.656 5.006 4.350 -0.000 0.000 0.291 97 T C -0.609 173.947 174.700 -0.241 0.000 1.028 97 T CA -0.705 61.333 62.100 -0.105 0.000 0.995 97 T CB 1.631 70.487 68.868 -0.020 0.000 1.051 97 T HN 0.095 nan 8.240 nan 0.000 0.470 98 F N 0.481 120.414 119.950 -0.029 0.000 2.470 98 F HA 0.686 5.213 4.527 -0.001 0.000 0.329 98 F C 1.263 177.083 175.800 0.034 0.000 1.072 98 F CA -0.529 57.460 58.000 -0.018 0.000 0.989 98 F CB 1.546 40.497 39.000 -0.081 0.000 1.193 98 F HN 0.989 nan 8.300 nan 0.000 0.481 99 G N 0.116 109.075 108.800 0.266 0.000 2.616 99 G HA2 0.381 4.341 3.960 -0.000 0.000 0.268 99 G HA3 0.381 4.341 3.960 -0.000 0.000 0.268 99 G C 0.906 175.983 174.900 0.294 0.000 1.213 99 G CA -0.262 44.965 45.100 0.212 0.000 0.926 99 G HN 0.925 nan 8.290 nan 0.000 0.523 100 G N -1.481 107.443 108.800 0.207 0.000 2.920 100 G HA2 0.494 4.454 3.960 -0.000 0.000 0.208 100 G HA3 0.494 4.454 3.960 -0.000 0.000 0.208 100 G C 0.931 175.925 174.900 0.157 0.000 1.159 100 G CA 0.888 46.106 45.100 0.196 0.000 0.784 100 G HN 1.937 nan 8.290 nan 0.000 0.535 101 G N -1.487 107.369 108.800 0.092 0.000 2.719 101 G HA2 0.114 4.074 3.960 -0.000 0.000 0.686 101 G HA3 0.114 4.074 3.960 -0.000 0.000 0.686 101 G C -0.580 174.285 174.900 -0.058 0.000 1.201 101 G CA -0.394 44.579 45.100 -0.213 0.000 0.768 101 G HN 0.564 nan 8.290 nan 0.000 0.629 102 T N 1.993 116.540 114.554 -0.012 0.000 2.815 102 T HA 0.538 4.888 4.350 -0.000 0.000 0.289 102 T C 0.234 174.983 174.700 0.081 0.000 1.000 102 T CA -0.528 61.618 62.100 0.076 0.000 0.958 102 T CB 1.519 70.483 68.868 0.159 0.000 0.944 102 T HN 0.720 nan 8.240 nan 0.000 0.442 103 K N 4.419 124.850 120.400 0.052 0.000 2.183 103 K HA 0.526 4.846 4.320 -0.000 0.000 0.274 103 K C -0.685 175.982 176.600 0.112 0.000 1.009 103 K CA -0.676 55.651 56.287 0.066 0.000 0.888 103 K CB 0.637 33.157 32.500 0.034 0.000 1.078 103 K HN 0.509 nan 8.250 nan 0.000 0.459 104 L N 3.682 124.997 121.223 0.154 0.000 2.325 104 L HA 0.404 4.744 4.340 -0.000 0.000 0.279 104 L C -0.117 176.825 176.870 0.120 0.000 1.054 104 L CA -0.471 54.453 54.840 0.139 0.000 0.804 104 L CB 1.503 43.669 42.059 0.177 0.000 1.200 104 L HN 0.764 nan 8.230 nan 0.000 0.436 105 E N 1.668 121.939 120.200 0.118 0.000 2.393 105 E HA 0.503 4.853 4.350 -0.000 0.000 0.273 105 E C -1.575 175.097 176.600 0.120 0.000 0.918 105 E CA -0.921 55.563 56.400 0.139 0.000 0.773 105 E CB 3.177 33.009 29.700 0.220 0.000 1.275 105 E HN 0.222 nan 8.360 nan 0.000 0.451 106 L N 1.929 123.209 121.223 0.095 0.000 2.307 106 L HA 0.342 4.682 4.340 -0.000 0.000 0.284 106 L C -0.586 176.298 176.870 0.025 0.000 1.023 106 L CA -0.475 54.386 54.840 0.036 0.000 0.810 106 L CB 1.026 43.074 42.059 -0.019 0.000 1.231 106 L HN 0.253 nan 8.230 nan 0.000 0.423 107 K N 5.203 125.611 120.400 0.014 0.000 2.412 107 K HA 0.261 4.580 4.320 -0.000 0.000 0.281 107 K C -0.428 176.032 176.600 -0.233 0.000 1.027 107 K CA -0.002 56.273 56.287 -0.020 0.000 0.989 107 K CB 0.443 32.961 32.500 0.030 0.000 0.935 107 K HN 0.906 nan 8.250 nan 0.000 0.475 108 R N 1.187 121.344 120.500 -0.573 0.000 2.885 108 R HA 0.683 5.023 4.340 -0.000 0.000 0.260 108 R C -0.843 175.244 176.300 -0.356 0.000 1.107 108 R CA -1.030 54.788 56.100 -0.470 0.000 0.978 108 R CB 0.456 30.438 30.300 -0.529 0.000 1.227 108 R HN 0.383 nan 8.270 nan 0.000 0.473 109 A N 0.894 123.619 122.820 -0.159 0.000 2.425 109 A HA 0.177 4.497 4.320 -0.000 0.000 0.242 109 A C -0.554 177.094 177.584 0.107 0.000 1.077 109 A CA -0.178 51.855 52.037 -0.006 0.000 0.781 109 A CB -0.147 18.857 19.000 0.007 0.000 1.020 109 A HN 0.682 nan 8.150 nan 0.000 0.494 110 D N 0.259 120.785 120.400 0.209 0.000 2.472 110 D HA 0.414 5.054 4.640 -0.000 0.000 0.237 110 D C 0.083 176.539 176.300 0.259 0.000 1.141 110 D CA 1.707 55.893 54.000 0.309 0.000 0.875 110 D CB 0.711 41.645 40.800 0.222 0.000 1.192 110 D HN 0.775 nan 8.370 nan 0.000 0.450 111 A N 1.242 124.264 122.820 0.337 0.000 2.437 111 A HA 0.670 4.989 4.320 -0.000 0.000 0.293 111 A C -0.486 177.244 177.584 0.244 0.000 1.038 111 A CA -0.658 51.524 52.037 0.243 0.000 0.708 111 A CB 1.367 20.497 19.000 0.217 0.000 1.251 111 A HN 0.540 nan 8.150 nan 0.000 0.409 112 A N 3.897 126.814 122.820 0.162 0.000 2.340 112 A HA 0.772 5.091 4.320 -0.000 0.000 0.268 112 A C -2.255 175.362 177.584 0.054 0.000 1.100 112 A CA -1.433 50.658 52.037 0.089 0.000 0.803 112 A CB -0.235 18.819 19.000 0.089 0.000 1.043 112 A HN 0.608 nan 8.150 nan 0.000 0.488 113 P HA 0.149 nan 4.420 nan 0.000 0.271 113 P C -0.455 176.869 177.300 0.040 0.000 1.216 113 P CA 0.180 63.299 63.100 0.032 0.000 0.776 113 P CB 0.524 32.114 31.700 -0.183 0.000 0.881 114 T N 2.551 117.156 114.554 0.085 0.000 2.728 114 T HA 0.286 4.636 4.350 -0.000 0.000 0.296 114 T C 0.217 174.962 174.700 0.075 0.000 0.940 114 T CA -0.269 61.870 62.100 0.065 0.000 1.013 114 T CB 0.296 69.207 68.868 0.072 0.000 0.912 114 T HN 0.097 nan 8.240 nan 0.000 0.484 115 V N 3.559 123.496 119.914 0.038 0.000 2.472 115 V HA 0.558 4.678 4.120 -0.000 0.000 0.290 115 V C 0.198 176.314 176.094 0.036 0.000 1.037 115 V CA -0.643 61.678 62.300 0.036 0.000 0.908 115 V CB 1.837 33.640 31.823 -0.034 0.000 0.985 115 V HN 0.893 nan 8.190 nan 0.000 0.454 116 S N 4.242 119.995 115.700 0.089 0.000 2.526 116 S HA 0.731 5.200 4.470 -0.000 0.000 0.293 116 S C -0.664 173.878 174.600 -0.096 0.000 1.092 116 S CA -0.432 57.757 58.200 -0.018 0.000 0.980 116 S CB 1.913 65.193 63.200 0.133 0.000 1.048 116 S HN 0.677 nan 8.310 nan 0.000 0.483 117 I N 2.306 122.686 120.570 -0.315 0.000 2.569 117 I HA 0.677 4.847 4.170 -0.000 0.000 0.296 117 I C -1.965 173.862 176.117 -0.482 0.000 1.028 117 I CA -1.010 60.190 61.300 -0.168 0.000 1.082 117 I CB 1.103 39.117 38.000 0.023 0.000 1.264 117 I HN 0.556 nan 8.210 nan 0.000 0.429 118 F N 7.141 127.022 119.950 -0.114 0.000 2.557 118 F HA 0.519 5.046 4.527 -0.000 0.000 0.316 118 F C -2.281 173.323 175.800 -0.326 0.000 1.141 118 F CA -1.997 55.870 58.000 -0.222 0.000 0.922 118 F CB 1.590 40.491 39.000 -0.164 0.000 1.194 118 F HN 0.227 nan 8.300 nan 0.000 0.443 119 P HA 0.204 nan 4.420 nan 0.000 0.274 119 P C -2.680 174.484 177.300 -0.227 0.000 1.246 119 P CA -1.519 61.283 63.100 -0.497 0.000 0.795 119 P CB 0.157 31.411 31.700 -0.743 0.000 1.006 120 P HA -0.030 nan 4.420 nan 0.000 0.261 120 P C 0.487 177.690 177.300 -0.163 0.000 1.173 120 P CA 0.664 63.591 63.100 -0.288 0.000 0.760 120 P CB 0.058 31.449 31.700 -0.515 0.000 0.783 121 S N 2.370 117.995 115.700 -0.124 0.000 2.563 121 S HA 0.007 4.477 4.470 -0.000 0.000 0.284 121 S C 1.466 176.029 174.600 -0.063 0.000 1.331 121 S CA -0.021 58.134 58.200 -0.076 0.000 1.047 121 S CB 0.051 63.208 63.200 -0.070 0.000 0.859 121 S HN 0.399 nan 8.310 nan 0.000 0.514 122 S N 3.268 118.948 115.700 -0.033 0.000 2.365 122 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 122 S C 1.775 176.362 174.600 -0.022 0.000 1.039 122 S CA 1.581 59.772 58.200 -0.016 0.000 1.033 122 S CB -0.588 62.610 63.200 -0.002 0.000 0.887 122 S HN 0.922 nan 8.310 nan 0.000 0.447 123 E N 1.129 121.313 120.200 -0.027 0.000 2.118 123 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 123 E C 2.208 178.785 176.600 -0.037 0.000 0.992 123 E CA 1.268 57.652 56.400 -0.028 0.000 0.804 123 E CB -0.156 29.527 29.700 -0.028 0.000 0.741 123 E HN 0.660 nan 8.360 nan 0.000 0.458 124 Q N -0.330 119.437 119.800 -0.056 0.000 2.187 124 Q HA -0.105 4.234 4.340 -0.000 0.000 0.199 124 Q C 2.108 178.070 176.000 -0.064 0.000 0.957 124 Q CA 0.469 56.231 55.803 -0.069 0.000 0.857 124 Q CB 0.114 28.791 28.738 -0.102 0.000 0.929 124 Q HN 0.310 nan 8.270 nan 0.000 0.453 125 L N 1.181 122.369 121.223 -0.059 0.000 2.187 125 L HA -0.173 4.166 4.340 -0.000 0.000 0.213 125 L C 2.606 179.465 176.870 -0.018 0.000 1.100 125 L CA 2.303 57.120 54.840 -0.039 0.000 0.765 125 L CB -1.764 40.289 42.059 -0.009 0.000 0.904 125 L HN 0.505 nan 8.230 nan 0.000 0.437 126 T N -3.334 111.211 114.554 -0.016 0.000 2.803 126 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 126 T C 2.017 176.710 174.700 -0.013 0.000 1.052 126 T CA 1.396 63.490 62.100 -0.010 0.000 1.136 126 T CB -0.630 68.231 68.868 -0.010 0.000 0.864 126 T HN 0.436 nan 8.240 nan 0.000 0.467 127 S N 1.182 116.868 115.700 -0.022 0.000 2.500 127 S HA 0.222 4.691 4.470 -0.000 0.000 0.239 127 S C 2.025 176.613 174.600 -0.019 0.000 0.989 127 S CA 0.807 58.993 58.200 -0.024 0.000 0.951 127 S CB -1.239 61.941 63.200 -0.034 0.000 0.759 127 S HN 1.557 nan 8.310 nan 0.000 0.523 128 G N -0.191 108.600 108.800 -0.016 0.000 2.136 128 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.242 128 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.242 128 G C 0.247 175.136 174.900 -0.018 0.000 0.989 128 G CA -0.043 45.052 45.100 -0.007 0.000 0.682 128 G HN 1.258 nan 8.290 nan 0.000 0.522 129 G N -1.292 107.483 108.800 -0.042 0.000 2.533 129 G HA2 0.940 4.900 3.960 -0.000 0.000 0.304 129 G HA3 0.940 4.900 3.960 -0.000 0.000 0.304 129 G C -0.575 174.253 174.900 -0.121 0.000 1.263 129 G CA -0.091 44.968 45.100 -0.067 0.000 0.964 129 G HN 1.690 nan 8.290 nan 0.000 0.479 130 A N 0.545 123.260 122.820 -0.175 0.000 2.414 130 A HA 0.735 5.055 4.320 -0.000 0.000 0.286 130 A C -0.395 176.994 177.584 -0.324 0.000 1.073 130 A CA -0.479 51.355 52.037 -0.338 0.000 0.727 130 A CB 1.366 20.044 19.000 -0.538 0.000 1.215 130 A HN 0.791 nan 8.150 nan 0.000 0.430 131 S N 1.054 116.573 115.700 -0.303 0.000 2.449 131 S HA 0.592 5.062 4.470 -0.000 0.000 0.310 131 S C -0.194 174.238 174.600 -0.281 0.000 1.096 131 S CA -0.521 57.519 58.200 -0.266 0.000 1.095 131 S CB 1.469 64.552 63.200 -0.195 0.000 1.007 131 S HN 0.662 nan 8.310 nan 0.000 0.474 132 V N 3.806 123.544 119.914 -0.294 0.000 2.398 132 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 132 V C -0.185 175.879 176.094 -0.051 0.000 1.026 132 V CA -0.658 61.547 62.300 -0.158 0.000 0.868 132 V CB 1.356 33.105 31.823 -0.123 0.000 0.982 132 V HN 0.656 nan 8.190 nan 0.000 0.443 133 V N 3.790 123.746 119.914 0.070 0.000 2.513 133 V HA 0.502 4.622 4.120 -0.000 0.000 0.299 133 V C -0.248 175.927 176.094 0.137 0.000 1.035 133 V CA -0.471 61.836 62.300 0.011 0.000 0.889 133 V CB 1.868 33.503 31.823 -0.312 0.000 0.988 133 V HN 1.027 nan 8.190 nan 0.000 0.440 134 c N 5.905 124.555 118.600 0.084 0.000 2.441 134 c HA 0.770 5.340 4.570 -0.000 0.000 0.318 134 c C -1.003 173.032 174.090 -0.092 0.000 1.222 134 c CA -0.643 55.683 56.329 -0.006 0.000 1.474 134 c CB 0.188 42.633 42.510 -0.108 0.000 2.125 134 c HN 0.677 nan 8.230 nan 0.000 0.479 135 F N 5.737 125.793 119.950 0.178 0.000 2.436 135 F HA 0.687 5.214 4.527 -0.001 0.000 0.340 135 F C -0.138 175.713 175.800 0.086 0.000 1.113 135 F CA -0.943 57.134 58.000 0.129 0.000 1.022 135 F CB 1.424 40.527 39.000 0.171 0.000 1.128 135 F HN 0.271 nan 8.300 nan 0.000 0.466 136 L N 4.131 125.517 121.223 0.272 0.000 2.324 136 L HA 0.395 4.734 4.340 -0.000 0.000 0.274 136 L C -0.551 176.535 176.870 0.360 0.000 1.012 136 L CA -0.217 54.737 54.840 0.190 0.000 0.859 136 L CB 0.810 42.874 42.059 0.008 0.000 1.224 136 L HN 0.530 nan 8.230 nan 0.000 0.429 137 N N 2.699 121.571 118.700 0.288 0.000 2.417 137 N HA 0.403 5.142 4.740 -0.000 0.000 0.300 137 N C -0.486 175.160 175.510 0.227 0.000 1.102 137 N CA -0.851 52.338 53.050 0.233 0.000 0.886 137 N CB 0.975 39.531 38.487 0.115 0.000 1.203 137 N HN 0.506 nan 8.380 nan 0.000 0.496 138 N N 1.049 119.812 118.700 0.104 0.000 2.727 138 N HA -0.184 4.555 4.740 -0.000 0.000 0.251 138 N C -1.234 174.360 175.510 0.140 0.000 1.040 138 N CA 0.741 53.820 53.050 0.048 0.000 0.712 138 N CB -1.230 37.284 38.487 0.046 0.000 0.912 138 N HN 0.390 nan 8.380 nan 0.000 0.545 139 F N -0.971 119.036 119.950 0.095 0.000 2.497 139 F HA 0.808 5.335 4.527 -0.001 0.000 0.331 139 F C -0.265 175.701 175.800 0.276 0.000 1.060 139 F CA -1.251 56.786 58.000 0.062 0.000 0.989 139 F CB 1.026 39.907 39.000 -0.198 0.000 1.245 139 F HN 0.030 nan 8.300 nan 0.000 0.486 140 Y N 2.016 122.568 120.300 0.420 0.000 2.436 140 Y HA 0.430 4.980 4.550 -0.001 0.000 0.327 140 Y C -2.890 173.308 175.900 0.498 0.000 1.138 140 Y CA -2.229 56.126 58.100 0.423 0.000 1.042 140 Y CB 2.282 40.888 38.460 0.243 0.000 1.302 140 Y HN 0.530 nan 8.280 nan 0.000 0.439 141 P HA 0.073 nan 4.420 nan 0.000 0.275 141 P C -0.215 177.041 177.300 -0.074 0.000 1.270 141 P CA -0.028 62.651 63.100 -0.702 0.000 0.791 141 P CB 1.302 32.709 31.700 -0.489 0.000 1.089 142 K N 0.136 120.320 120.400 -0.359 0.000 2.209 142 K HA -0.116 4.203 4.320 -0.000 0.000 0.204 142 K C -0.244 176.394 176.600 0.062 0.000 1.048 142 K CA 1.259 57.308 56.287 -0.397 0.000 0.940 142 K CB -1.054 30.890 32.500 -0.926 0.000 0.729 142 K HN 0.377 nan 8.250 nan 0.000 0.451 143 D N 0.559 120.966 120.400 0.011 0.000 2.371 143 D HA 0.249 4.889 4.640 -0.000 0.000 0.256 143 D C -0.436 175.944 176.300 0.134 0.000 1.193 143 D CA 0.432 54.450 54.000 0.030 0.000 0.881 143 D CB 0.873 41.639 40.800 -0.056 0.000 1.143 143 D HN 0.226 nan 8.370 nan 0.000 0.473 144 I N 1.668 122.320 120.570 0.138 0.000 2.841 144 I HA 0.334 4.504 4.170 -0.000 0.000 0.298 144 I C -1.846 174.316 176.117 0.075 0.000 1.304 144 I CA -0.848 60.498 61.300 0.077 0.000 1.019 144 I CB 1.928 39.853 38.000 -0.124 0.000 1.282 144 I HN 0.443 nan 8.210 nan 0.000 0.432 145 N N 5.723 124.436 118.700 0.022 0.000 2.249 145 N HA 0.669 5.408 4.740 -0.000 0.000 0.296 145 N C -2.197 173.304 175.510 -0.016 0.000 1.051 145 N CA -0.496 52.577 53.050 0.038 0.000 0.815 145 N CB 2.318 40.824 38.487 0.032 0.000 1.487 145 N HN 0.259 nan 8.380 nan 0.000 0.475 146 V N 1.615 121.523 119.914 -0.011 0.000 2.604 146 V HA 0.555 4.675 4.120 -0.000 0.000 0.305 146 V C -0.478 175.585 176.094 -0.051 0.000 1.043 146 V CA -0.623 61.626 62.300 -0.086 0.000 0.888 146 V CB 1.496 33.247 31.823 -0.119 0.000 0.995 146 V HN 0.686 nan 8.190 nan 0.000 0.429 147 K N 2.836 123.172 120.400 -0.106 0.000 2.324 147 K HA 0.552 4.871 4.320 -0.000 0.000 0.253 147 K C -1.613 174.937 176.600 -0.085 0.000 0.932 147 K CA -0.256 56.015 56.287 -0.026 0.000 0.799 147 K CB 1.641 34.129 32.500 -0.019 0.000 1.154 147 K HN 0.584 nan 8.250 nan 0.000 0.425 148 W N 2.496 123.796 121.300 0.000 0.000 2.469 148 W HA 0.467 5.127 4.660 0.000 0.000 0.320 148 W C -0.171 176.341 176.519 -0.012 0.000 1.086 148 W CA -0.408 56.941 57.345 0.007 0.000 1.211 148 W CB 1.407 30.881 29.460 0.023 0.000 1.298 148 W HN 0.195 nan 8.180 nan 0.000 0.525 149 K N 3.756 124.288 120.400 0.221 0.000 2.378 149 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 149 K C -0.978 175.637 176.600 0.024 0.000 0.931 149 K CA -0.725 55.612 56.287 0.083 0.000 0.794 149 K CB 2.006 34.510 32.500 0.007 0.000 1.181 149 K HN 0.326 nan 8.250 nan 0.000 0.425 150 I N 2.900 123.409 120.570 -0.101 0.000 2.382 150 I HA 0.125 4.294 4.170 -0.000 0.000 0.286 150 I C -0.541 175.387 176.117 -0.316 0.000 1.002 150 I CA -0.402 60.697 61.300 -0.335 0.000 1.135 150 I CB 1.502 39.233 38.000 -0.447 0.000 1.288 150 I HN 0.694 nan 8.210 nan 0.000 0.448 151 D N 5.440 125.649 120.400 -0.318 0.000 2.772 151 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 151 D C 1.148 177.381 176.300 -0.111 0.000 1.143 151 D CA 1.694 55.585 54.000 -0.181 0.000 0.700 151 D CB -0.797 39.963 40.800 -0.066 0.000 1.076 151 D HN 1.131 nan 8.370 nan 0.000 0.430 152 G N -1.682 107.055 108.800 -0.106 0.000 2.320 152 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 152 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 152 G C 0.497 175.366 174.900 -0.052 0.000 1.033 152 G CA 0.455 45.516 45.100 -0.065 0.000 0.620 152 G HN 0.587 nan 8.290 nan 0.000 0.517 153 S N 1.885 117.548 115.700 -0.062 0.000 2.513 153 S HA 0.491 4.961 4.470 -0.000 0.000 0.276 153 S C 0.331 174.913 174.600 -0.029 0.000 1.254 153 S CA 0.008 58.183 58.200 -0.041 0.000 1.053 153 S CB 1.172 64.347 63.200 -0.043 0.000 0.958 153 S HN 0.716 nan 8.310 nan 0.000 0.491 154 E N 2.604 122.803 120.200 -0.002 0.000 2.373 154 E HA 0.307 4.657 4.350 -0.000 0.000 0.267 154 E C -0.223 176.398 176.600 0.035 0.000 1.032 154 E CA -0.599 55.820 56.400 0.031 0.000 0.889 154 E CB 0.747 30.469 29.700 0.037 0.000 0.984 154 E HN 0.407 nan 8.360 nan 0.000 0.425 155 R N 2.135 122.678 120.500 0.072 0.000 2.480 155 R HA 0.084 4.424 4.340 -0.000 0.000 0.306 155 R C 0.278 176.624 176.300 0.076 0.000 0.958 155 R CA -0.246 55.881 56.100 0.045 0.000 0.861 155 R CB 1.392 31.698 30.300 0.010 0.000 1.171 155 R HN 0.792 nan 8.270 nan 0.000 0.445 156 Q N 1.918 121.747 119.800 0.048 0.000 2.394 156 Q HA 0.209 4.549 4.340 -0.000 0.000 0.218 156 Q C -0.241 175.778 176.000 0.033 0.000 0.907 156 Q CA 0.175 56.013 55.803 0.058 0.000 0.919 156 Q CB 0.599 29.367 28.738 0.050 0.000 1.051 156 Q HN 0.555 nan 8.270 nan 0.000 0.538 157 N N -0.514 118.192 118.700 0.010 0.000 2.509 157 N HA 0.227 4.967 4.740 -0.000 0.000 0.287 157 N C 0.036 175.526 175.510 -0.034 0.000 1.121 157 N CA 0.922 53.970 53.050 -0.003 0.000 0.977 157 N CB 1.463 39.950 38.487 0.000 0.000 1.167 157 N HN 0.409 nan 8.380 nan 0.000 0.476 158 G N 0.101 108.878 108.800 -0.039 0.000 2.141 158 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.231 158 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.231 158 G C -0.234 174.596 174.900 -0.116 0.000 0.984 158 G CA -0.213 44.843 45.100 -0.073 0.000 0.660 158 G HN 0.431 nan 8.290 nan 0.000 0.525 159 V N 1.269 121.134 119.914 -0.082 0.000 2.472 159 V HA 0.796 4.915 4.120 -0.000 0.000 0.290 159 V C 0.211 176.293 176.094 -0.019 0.000 1.037 159 V CA -0.441 61.812 62.300 -0.079 0.000 0.908 159 V CB 1.438 33.270 31.823 0.014 0.000 0.985 159 V HN 0.889 nan 8.190 nan 0.000 0.454 160 L N 2.438 123.649 121.223 -0.020 0.000 2.438 160 L HA 0.724 5.064 4.340 -0.000 0.000 0.270 160 L C -0.714 176.141 176.870 -0.025 0.000 0.972 160 L CA -0.862 53.979 54.840 0.002 0.000 0.831 160 L CB 1.510 43.570 42.059 0.002 0.000 1.273 160 L HN 0.325 nan 8.230 nan 0.000 0.405 161 N N 1.503 120.166 118.700 -0.062 0.000 2.456 161 N HA 0.714 5.454 4.740 -0.000 0.000 0.296 161 N C -0.836 174.472 175.510 -0.337 0.000 1.102 161 N CA -0.362 52.503 53.050 -0.308 0.000 0.924 161 N CB 2.071 40.232 38.487 -0.545 0.000 1.186 161 N HN 0.784 nan 8.380 nan 0.000 0.492 162 S N 0.707 116.134 115.700 -0.455 0.000 2.536 162 S HA 0.640 5.109 4.470 -0.000 0.000 0.271 162 S C -1.888 172.623 174.600 -0.149 0.000 1.134 162 S CA -0.752 57.392 58.200 -0.094 0.000 0.897 162 S CB 0.765 63.993 63.200 0.048 0.000 1.094 162 S HN 0.438 nan 8.310 nan 0.000 0.473 163 W N 3.022 124.397 121.300 0.124 0.000 2.785 163 W HA 0.340 5.000 4.660 -0.001 0.000 0.333 163 W C 0.288 176.879 176.519 0.119 0.000 1.062 163 W CA -0.922 56.508 57.345 0.141 0.000 1.233 163 W CB 1.679 31.217 29.460 0.131 0.000 1.413 163 W HN 0.785 nan 8.180 nan 0.000 0.489 164 T N -1.130 113.618 114.554 0.323 0.000 2.828 164 T HA 0.174 4.523 4.350 -0.000 0.000 0.290 164 T C 0.142 174.993 174.700 0.251 0.000 1.019 164 T CA -0.479 61.748 62.100 0.212 0.000 1.031 164 T CB 1.356 70.291 68.868 0.113 0.000 1.001 164 T HN 0.150 nan 8.240 nan 0.000 0.531 165 D N 0.260 120.756 120.400 0.161 0.000 2.380 165 D HA 0.148 4.788 4.640 -0.000 0.000 0.254 165 D C 0.386 176.702 176.300 0.028 0.000 1.288 165 D CA -0.412 53.684 54.000 0.160 0.000 1.008 165 D CB 0.207 41.058 40.800 0.085 0.000 1.099 165 D HN 0.754 nan 8.370 nan 0.000 0.537 166 Q N 0.450 120.179 119.800 -0.119 0.000 2.311 166 Q HA 0.010 4.350 4.340 -0.000 0.000 0.272 166 Q C -0.825 175.018 176.000 -0.261 0.000 1.012 166 Q CA -0.173 55.334 55.803 -0.493 0.000 0.891 166 Q CB 0.514 29.005 28.738 -0.412 0.000 1.201 166 Q HN 0.246 nan 8.270 nan 0.000 0.391 167 D N 1.640 121.872 120.400 -0.281 0.000 2.417 167 D HA 0.016 4.655 4.640 -0.000 0.000 0.250 167 D C 0.229 176.454 176.300 -0.125 0.000 1.166 167 D CA 0.273 54.177 54.000 -0.159 0.000 0.881 167 D CB 0.852 41.563 40.800 -0.149 0.000 1.164 167 D HN 0.558 nan 8.370 nan 0.000 0.467 168 S N 2.626 118.277 115.700 -0.082 0.000 2.507 168 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 168 S C 1.420 175.984 174.600 -0.060 0.000 0.988 168 S CA 0.688 58.851 58.200 -0.062 0.000 0.944 168 S CB 0.065 63.241 63.200 -0.040 0.000 0.762 168 S HN 0.449 nan 8.310 nan 0.000 0.526 169 K N 1.597 121.958 120.400 -0.064 0.000 2.017 169 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 169 K C 1.442 178.002 176.600 -0.067 0.000 1.035 169 K CA 1.454 57.707 56.287 -0.056 0.000 0.947 169 K CB -0.053 32.417 32.500 -0.049 0.000 0.749 169 K HN 0.319 nan 8.250 nan 0.000 0.443 170 D N -1.210 119.142 120.400 -0.080 0.000 2.369 170 D HA 0.101 4.741 4.640 -0.000 0.000 0.211 170 D C -0.361 175.865 176.300 -0.123 0.000 1.077 170 D CA 0.014 53.962 54.000 -0.086 0.000 0.842 170 D CB 0.571 41.332 40.800 -0.065 0.000 0.947 170 D HN -0.002 nan 8.370 nan 0.000 0.509 171 S N -1.041 114.568 115.700 -0.152 0.000 3.382 171 S HA -0.186 4.284 4.470 -0.000 0.000 0.293 171 S C 0.604 175.061 174.600 -0.238 0.000 1.262 171 S CA 1.087 59.163 58.200 -0.206 0.000 0.969 171 S CB -2.557 60.521 63.200 -0.203 0.000 1.136 171 S HN 0.847 nan 8.310 nan 0.000 0.635 172 T N -1.306 113.119 114.554 -0.214 0.000 2.897 172 T HA 0.748 5.097 4.350 -0.000 0.000 0.278 172 T C -0.214 174.226 174.700 -0.433 0.000 0.981 172 T CA -0.604 61.403 62.100 -0.155 0.000 0.973 172 T CB 0.961 69.796 68.868 -0.055 0.000 1.092 172 T HN 0.174 nan 8.240 nan 0.000 0.543 173 Y N -0.751 119.351 120.300 -0.329 0.000 2.567 173 Y HA 0.668 5.218 4.550 -0.001 0.000 0.333 173 Y C 0.589 176.038 175.900 -0.750 0.000 1.106 173 Y CA -0.805 56.988 58.100 -0.511 0.000 1.157 173 Y CB 2.504 40.593 38.460 -0.619 0.000 1.277 173 Y HN 0.760 nan 8.280 nan 0.000 0.490 174 S N 1.777 117.373 115.700 -0.173 0.000 2.595 174 S HA 0.678 5.147 4.470 -0.000 0.000 0.281 174 S C -1.286 173.461 174.600 0.245 0.000 1.117 174 S CA -0.885 57.341 58.200 0.043 0.000 0.873 174 S CB 1.928 65.159 63.200 0.052 0.000 1.108 174 S HN 0.586 nan 8.310 nan 0.000 0.477 175 M N 1.915 121.722 119.600 0.343 0.000 2.501 175 M HA 0.542 5.021 4.480 -0.000 0.000 0.293 175 M C -1.494 174.882 176.300 0.128 0.000 1.192 175 M CA -0.402 54.978 55.300 0.133 0.000 0.886 175 M CB 2.276 34.942 32.600 0.111 0.000 1.710 175 M HN 0.667 nan 8.290 nan 0.000 0.457 176 S N 1.522 117.228 115.700 0.011 0.000 2.594 176 S HA 0.630 5.099 4.470 -0.000 0.000 0.296 176 S C -1.504 173.069 174.600 -0.046 0.000 1.124 176 S CA -0.417 57.855 58.200 0.119 0.000 1.011 176 S CB 1.742 65.080 63.200 0.229 0.000 1.016 176 S HN 0.672 nan 8.310 nan 0.000 0.485 177 S N 3.286 118.993 115.700 0.012 0.000 2.605 177 S HA 0.689 5.159 4.470 -0.000 0.000 0.308 177 S C -0.939 173.793 174.600 0.220 0.000 1.113 177 S CA -0.338 57.931 58.200 0.114 0.000 1.049 177 S CB 1.150 64.473 63.200 0.205 0.000 1.001 177 S HN 0.753 nan 8.310 nan 0.000 0.480 178 T N 4.965 119.568 114.554 0.081 0.000 2.807 178 T HA 0.514 4.864 4.350 -0.000 0.000 0.279 178 T C -1.030 173.525 174.700 -0.242 0.000 0.993 178 T CA -0.411 61.656 62.100 -0.055 0.000 0.970 178 T CB 1.170 69.985 68.868 -0.088 0.000 0.950 178 T HN 0.527 nan 8.240 nan 0.000 0.441 179 L N 3.663 124.552 121.223 -0.556 0.000 2.287 179 L HA 0.639 4.978 4.340 -0.000 0.000 0.287 179 L C -0.420 176.201 176.870 -0.415 0.000 1.022 179 L CA 0.121 54.541 54.840 -0.700 0.000 0.814 179 L CB 1.403 42.654 42.059 -1.347 0.000 1.217 179 L HN 0.593 nan 8.230 nan 0.000 0.420 180 T N 6.128 120.520 114.554 -0.269 0.000 2.792 180 T HA 0.723 5.073 4.350 -0.000 0.000 0.280 180 T C -0.497 174.122 174.700 -0.135 0.000 0.990 180 T CA -0.291 61.694 62.100 -0.192 0.000 0.960 180 T CB 1.101 69.885 68.868 -0.139 0.000 0.939 180 T HN 0.372 nan 8.240 nan 0.000 0.439 181 L N 1.765 122.924 121.223 -0.107 0.000 2.256 181 L HA 0.688 5.028 4.340 -0.000 0.000 0.261 181 L C 0.915 177.776 176.870 -0.016 0.000 1.022 181 L CA -1.148 53.675 54.840 -0.029 0.000 0.828 181 L CB 1.071 43.163 42.059 0.055 0.000 1.374 181 L HN 0.658 nan 8.230 nan 0.000 0.436 182 T N -3.358 111.213 114.554 0.027 0.000 2.868 182 T HA 0.183 4.533 4.350 -0.000 0.000 0.292 182 T C 0.900 175.642 174.700 0.070 0.000 1.028 182 T CA -0.568 61.551 62.100 0.031 0.000 1.059 182 T CB 0.953 69.844 68.868 0.038 0.000 0.991 182 T HN 0.633 nan 8.240 nan 0.000 0.531 183 K N 0.617 121.050 120.400 0.055 0.000 2.059 183 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 183 K C 1.547 178.235 176.600 0.147 0.000 1.050 183 K CA 2.162 58.508 56.287 0.099 0.000 0.927 183 K CB -0.355 32.181 32.500 0.059 0.000 0.714 183 K HN 0.669 nan 8.250 nan 0.000 0.447 184 D N 0.417 120.875 120.400 0.097 0.000 2.108 184 D HA -0.178 4.461 4.640 -0.000 0.000 0.190 184 D C 1.788 178.154 176.300 0.110 0.000 0.995 184 D CA 1.676 55.725 54.000 0.082 0.000 0.834 184 D CB -0.129 40.703 40.800 0.055 0.000 0.967 184 D HN 0.326 nan 8.370 nan 0.000 0.446 185 E N -0.947 119.336 120.200 0.138 0.000 2.085 185 E HA -0.230 4.119 4.350 -0.000 0.000 0.194 185 E C 2.026 178.813 176.600 0.311 0.000 0.994 185 E CA 0.845 57.366 56.400 0.202 0.000 0.801 185 E CB -0.245 29.571 29.700 0.193 0.000 0.743 185 E HN 0.377 nan 8.360 nan 0.000 0.453 186 Y N 1.771 122.172 120.300 0.168 0.000 2.207 186 Y HA -0.226 4.324 4.550 -0.001 0.000 0.287 186 Y C 1.821 177.860 175.900 0.233 0.000 1.156 186 Y CA 1.734 59.961 58.100 0.212 0.000 1.182 186 Y CB 0.014 38.507 38.460 0.056 0.000 0.979 186 Y HN -0.011 nan 8.280 nan 0.000 0.521 187 E N -0.479 119.764 120.200 0.071 0.000 2.274 187 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 187 E C 2.018 178.575 176.600 -0.072 0.000 0.996 187 E CA 0.460 56.837 56.400 -0.039 0.000 0.840 187 E CB -0.071 29.652 29.700 0.038 0.000 0.772 187 E HN 0.316 nan 8.360 nan 0.000 0.491 188 R N 0.204 120.666 120.500 -0.064 0.000 2.316 188 R HA -0.020 4.320 4.340 -0.000 0.000 0.202 188 R C 0.057 176.052 176.300 -0.508 0.000 1.029 188 R CA 0.650 56.605 56.100 -0.242 0.000 1.018 188 R CB 0.160 30.337 30.300 -0.205 0.000 0.888 188 R HN 0.087 nan 8.270 nan 0.000 0.471 189 H N -2.082 116.935 119.070 -0.088 0.000 2.865 189 H HA 0.158 4.714 4.556 -0.000 0.000 0.372 189 H C -0.340 174.866 175.328 -0.203 0.000 1.173 189 H CA -0.761 55.188 56.048 -0.165 0.000 1.147 189 H CB 1.792 31.406 29.762 -0.247 0.000 1.805 189 H HN 0.032 nan 8.280 nan 0.000 0.553 190 N N 0.173 118.795 118.700 -0.129 0.000 2.460 190 N HA -0.061 4.678 4.740 -0.000 0.000 0.193 190 N C -0.128 175.209 175.510 -0.288 0.000 1.080 190 N CA 0.281 53.241 53.050 -0.151 0.000 0.869 190 N CB 0.899 39.325 38.487 -0.103 0.000 1.201 190 N HN 0.369 nan 8.380 nan 0.000 0.457 191 S N -0.213 115.210 115.700 -0.462 0.000 2.482 191 S HA 0.508 4.977 4.470 -0.000 0.000 0.303 191 S C -1.719 172.442 174.600 -0.733 0.000 1.091 191 S CA -0.516 57.412 58.200 -0.453 0.000 1.057 191 S CB 0.762 63.807 63.200 -0.258 0.000 1.031 191 S HN 0.166 nan 8.310 nan 0.000 0.485 192 Y N 1.796 121.871 120.300 -0.375 0.000 2.373 192 Y HA 0.581 5.131 4.550 -0.001 0.000 0.336 192 Y C 0.401 176.294 175.900 -0.012 0.000 0.979 192 Y CA -0.519 57.478 58.100 -0.172 0.000 1.080 192 Y CB 2.390 40.680 38.460 -0.284 0.000 1.190 192 Y HN 0.741 nan 8.280 nan 0.000 0.446 193 T N 2.154 116.822 114.554 0.189 0.000 2.933 193 T HA 0.449 4.799 4.350 -0.000 0.000 0.305 193 T C -1.581 173.038 174.700 -0.136 0.000 1.092 193 T CA -0.525 61.602 62.100 0.044 0.000 1.008 193 T CB 0.942 69.793 68.868 -0.028 0.000 1.102 193 T HN 0.800 nan 8.240 nan 0.000 0.469 194 c N 5.623 123.997 118.600 -0.375 0.000 2.281 194 c HA 0.831 5.401 4.570 -0.000 0.000 0.325 194 c C -0.345 173.509 174.090 -0.393 0.000 1.282 194 c CA -0.284 55.598 56.329 -0.745 0.000 1.640 194 c CB -0.862 41.138 42.510 -0.849 0.000 2.288 194 c HN 1.010 nan 8.230 nan 0.000 0.507 195 E N 4.681 124.677 120.200 -0.341 0.000 2.272 195 E HA 0.740 5.090 4.350 -0.000 0.000 0.269 195 E C -1.264 175.226 176.600 -0.184 0.000 0.877 195 E CA -0.727 55.550 56.400 -0.204 0.000 0.755 195 E CB 1.847 31.468 29.700 -0.132 0.000 1.192 195 E HN 0.764 nan 8.360 nan 0.000 0.422 196 A N 2.526 125.257 122.820 -0.147 0.000 2.319 196 A HA 0.566 4.886 4.320 -0.000 0.000 0.310 196 A C -0.559 176.977 177.584 -0.079 0.000 1.152 196 A CA -0.724 51.233 52.037 -0.133 0.000 0.783 196 A CB 1.433 20.327 19.000 -0.177 0.000 1.184 196 A HN 0.581 nan 8.150 nan 0.000 0.474 197 T N 2.863 117.384 114.554 -0.054 0.000 2.795 197 T HA 0.575 4.925 4.350 -0.000 0.000 0.282 197 T C -0.405 174.304 174.700 0.015 0.000 0.980 197 T CA -0.132 61.956 62.100 -0.021 0.000 1.012 197 T CB 0.562 69.416 68.868 -0.023 0.000 0.936 197 T HN 0.730 nan 8.240 nan 0.000 0.457 198 H N 1.768 120.786 119.070 -0.087 0.000 3.016 198 H HA 0.273 4.829 4.556 -0.000 0.000 0.362 198 H C 0.318 175.622 175.328 -0.039 0.000 1.233 198 H CA -0.819 55.177 56.048 -0.087 0.000 1.124 198 H CB 1.897 31.578 29.762 -0.135 0.000 1.850 198 H HN 0.674 nan 8.280 nan 0.000 0.549 199 K N 0.265 120.343 120.400 -0.538 0.000 2.555 199 K HA -0.014 4.306 4.320 -0.000 0.000 0.193 199 K C 0.686 177.228 176.600 -0.096 0.000 1.032 199 K CA 1.320 57.456 56.287 -0.252 0.000 1.004 199 K CB -0.053 32.298 32.500 -0.248 0.000 0.804 199 K HN 0.430 nan 8.250 nan 0.000 0.496 200 T N -2.504 112.073 114.554 0.038 0.000 3.129 200 T HA 0.150 4.500 4.350 -0.000 0.000 0.251 200 T C 0.089 174.842 174.700 0.087 0.000 1.117 200 T CA -0.593 61.584 62.100 0.128 0.000 1.034 200 T CB 0.047 69.082 68.868 0.278 0.000 0.968 200 T HN 0.079 nan 8.240 nan 0.000 0.526 201 S N 0.246 115.980 115.700 0.057 0.000 2.543 201 S HA 0.380 4.849 4.470 -0.000 0.000 0.273 201 S C 0.782 175.389 174.600 0.013 0.000 1.152 201 S CA -0.773 57.448 58.200 0.034 0.000 0.910 201 S CB 1.989 65.210 63.200 0.036 0.000 1.105 201 S HN 0.335 nan 8.310 nan 0.000 0.465 202 T N 0.450 115.007 114.554 0.005 0.000 2.770 202 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 202 T C 1.092 175.788 174.700 -0.005 0.000 1.039 202 T CA 0.833 62.931 62.100 -0.004 0.000 1.142 202 T CB -0.364 68.502 68.868 -0.003 0.000 0.868 202 T HN 0.723 nan 8.240 nan 0.000 0.435 203 S N 3.177 118.875 115.700 -0.003 0.000 2.580 203 S HA 0.399 4.869 4.470 -0.000 0.000 0.274 203 S C -2.606 171.987 174.600 -0.010 0.000 1.329 203 S CA -1.567 56.628 58.200 -0.008 0.000 1.036 203 S CB 0.279 63.474 63.200 -0.008 0.000 0.919 203 S HN 0.196 nan 8.310 nan 0.000 0.515 204 P HA 0.170 nan 4.420 nan 0.000 0.269 204 P C -0.332 176.948 177.300 -0.033 0.000 1.209 204 P CA -0.377 62.704 63.100 -0.030 0.000 0.776 204 P CB 0.396 32.071 31.700 -0.043 0.000 0.876 205 I N 1.990 122.535 120.570 -0.043 0.000 2.365 205 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 205 I C -0.842 175.233 176.117 -0.070 0.000 1.004 205 I CA -0.672 60.600 61.300 -0.046 0.000 1.311 205 I CB 0.971 38.946 38.000 -0.042 0.000 1.401 205 I HN -0.032 nan 8.210 nan 0.000 0.491 206 V N 6.784 126.661 119.914 -0.061 0.000 2.667 206 V HA 0.562 4.681 4.120 -0.000 0.000 0.308 206 V C -0.465 175.590 176.094 -0.065 0.000 1.048 206 V CA -0.653 61.602 62.300 -0.075 0.000 0.928 206 V CB 2.017 33.807 31.823 -0.055 0.000 1.004 206 V HN 0.694 nan 8.190 nan 0.000 0.444 207 K N 1.850 122.204 120.400 -0.077 0.000 2.513 207 K HA 0.741 5.061 4.320 -0.000 0.000 0.251 207 K C -1.071 175.530 176.600 0.000 0.000 0.939 207 K CA -0.158 56.105 56.287 -0.040 0.000 0.793 207 K CB 2.105 34.569 32.500 -0.059 0.000 1.241 207 K HN 0.857 nan 8.250 nan 0.000 0.431 208 S N 2.121 117.857 115.700 0.059 0.000 2.661 208 S HA 0.813 5.283 4.470 -0.000 0.000 0.285 208 S C -1.249 173.499 174.600 0.246 0.000 1.138 208 S CA -0.973 57.298 58.200 0.119 0.000 0.855 208 S CB 0.906 64.121 63.200 0.025 0.000 1.136 208 S HN 0.496 nan 8.310 nan 0.000 0.484 209 F N -1.062 118.952 119.950 0.107 0.000 2.626 209 F HA 0.819 5.346 4.527 -0.001 0.000 0.311 209 F C -1.454 174.428 175.800 0.137 0.000 1.088 209 F CA -1.042 57.018 58.000 0.101 0.000 0.949 209 F CB 0.966 40.028 39.000 0.102 0.000 1.322 209 F HN 0.374 nan 8.300 nan 0.000 0.461 210 N N 1.787 120.534 118.700 0.079 0.000 2.321 210 N HA 0.472 5.212 4.740 -0.000 0.000 0.299 210 N C -0.618 174.974 175.510 0.137 0.000 1.048 210 N CA -0.855 52.185 53.050 -0.016 0.000 0.836 210 N CB 2.087 40.578 38.487 0.007 0.000 1.269 210 N HN 0.586 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.555 120.500 0.092 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.205 56.100 0.175 0.000 0.921 211 R CB 0.000 30.368 30.300 0.113 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535