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 1ii7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFAHLADIH LGYEQFHKPQ REEEFAEAFK NALEIAVQEN VDFILIAGDL DATA SEQUENCE FHSSRPSPGT LKKAIALLQI PKEHSIPVFA IEGNHDRTQR GPSVLNLLED DATA SEQUENCE FGLVYVIGMR KEKVENEYLT SERLGNGEYL VKGVYKDLEI HGMKYMSSAW DATA SEQUENCE FEANKEILKR LFRPTDNAIL MLHQGVREVS EARGEDYFEI GLGDLPEGYL DATA SEQUENCE YYALGHIHKR YETSYSGSPV VYPGSLERWD FGDYEVRYEW DGIKFKERYG DATA SEQUENCE VNKGFYIVED FKPRFVEIKV RPFIDVKIKG SEEEIRKAIK RLIPLIPKNA DATA SEQUENCE YVRLNIGWRK PFDLTEIKEL LNVEYLKIDT WRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.207 176.300 -0.155 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 2 K N 4.495 124.794 120.400 -0.168 0.000 2.378 2 K HA 0.888 5.200 4.320 -0.014 0.000 0.252 2 K C -1.821 174.552 176.600 -0.379 0.000 0.931 2 K CA -0.475 55.643 56.287 -0.282 0.000 0.794 2 K CB 1.734 34.111 32.500 -0.205 0.000 1.181 2 K HN 0.583 nan 8.250 nan 0.000 0.425 3 F N 0.604 120.204 119.950 -0.584 0.000 2.631 3 F HA 0.742 5.261 4.527 -0.013 0.000 0.308 3 F C -1.404 174.197 175.800 -0.332 0.000 1.097 3 F CA -1.218 56.331 58.000 -0.753 0.000 0.952 3 F CB 1.113 39.203 39.000 -1.517 0.000 1.307 3 F HN 0.431 nan 8.300 nan 0.000 0.450 4 A N 1.637 124.469 122.820 0.020 0.000 2.301 4 A HA 0.494 4.806 4.320 -0.014 0.000 0.312 4 A C -1.449 176.391 177.584 0.426 0.000 1.182 4 A CA -0.500 51.656 52.037 0.200 0.000 0.826 4 A CB 0.207 19.325 19.000 0.197 0.000 1.134 4 A HN 1.075 nan 8.150 nan 0.000 0.501 5 H N 3.396 122.691 119.070 0.375 0.000 2.685 5 H HA 0.631 5.179 4.556 -0.013 0.000 0.307 5 H C -1.203 174.388 175.328 0.438 0.000 1.017 5 H CA -0.691 55.623 56.048 0.444 0.000 1.237 5 H CB 0.433 30.489 29.762 0.490 0.000 1.409 5 H HN 0.593 nan 8.280 nan 0.000 0.488 6 L N 3.509 125.019 121.223 0.479 0.000 2.271 6 L HA 0.922 5.253 4.340 -0.014 0.000 0.265 6 L C -0.472 176.559 176.870 0.268 0.000 1.013 6 L CA -1.102 53.904 54.840 0.277 0.000 0.820 6 L CB 1.850 44.002 42.059 0.156 0.000 1.352 6 L HN 0.723 nan 8.230 nan 0.000 0.443 7 A N -0.762 122.153 122.820 0.159 0.000 2.549 7 A HA 0.412 4.723 4.320 -0.014 0.000 0.291 7 A C -1.447 176.171 177.584 0.057 0.000 1.034 7 A CA -0.555 51.574 52.037 0.154 0.000 0.655 7 A CB 0.957 20.113 19.000 0.260 0.000 1.299 7 A HN 0.824 nan 8.150 nan 0.000 0.427 8 D N 0.420 120.852 120.400 0.054 0.000 2.697 8 D HA -0.160 4.472 4.640 -0.014 0.000 0.235 8 D C 0.966 177.267 176.300 0.002 0.000 1.167 8 D CA 0.922 54.930 54.000 0.013 0.000 0.656 8 D CB -0.693 40.050 40.800 -0.095 0.000 1.025 8 D HN 0.469 nan 8.370 nan 0.000 0.419 9 I N -0.214 120.264 120.570 -0.153 0.000 2.353 9 I HA -0.156 4.006 4.170 -0.014 0.000 0.248 9 I C 1.439 177.571 176.117 0.023 0.000 1.119 9 I CA 1.161 62.334 61.300 -0.211 0.000 1.417 9 I CB -0.739 36.846 38.000 -0.692 0.000 1.078 9 I HN 0.418 nan 8.210 nan 0.000 0.421 10 H N 1.080 120.057 119.070 -0.156 0.000 2.692 10 H HA -0.124 4.424 4.556 -0.013 0.000 0.316 10 H C 0.424 175.709 175.328 -0.071 0.000 1.176 10 H CA 0.038 56.044 56.048 -0.071 0.000 1.142 10 H CB -1.731 28.025 29.762 -0.010 0.000 1.475 10 H HN 0.267 nan 8.280 nan 0.000 0.423 11 L N 0.097 121.231 121.223 -0.149 0.000 2.525 11 L HA 0.063 4.395 4.340 -0.014 0.000 0.278 11 L C 1.673 178.585 176.870 0.069 0.000 1.218 11 L CA 1.367 56.156 54.840 -0.085 0.000 0.878 11 L CB 0.484 42.359 42.059 -0.307 0.000 1.127 11 L HN 0.659 nan 8.230 nan 0.000 0.492 12 G N 1.968 110.818 108.800 0.084 0.000 2.175 12 G HA2 -0.343 3.609 3.960 -0.014 0.000 0.244 12 G HA3 -0.343 3.609 3.960 -0.014 0.000 0.244 12 G C 0.092 175.030 174.900 0.063 0.000 0.982 12 G CA -0.106 45.064 45.100 0.116 0.000 0.641 12 G HN 0.666 nan 8.290 nan 0.000 0.527 13 Y N 1.887 121.997 120.300 -0.316 0.000 2.537 13 Y HA 0.428 4.970 4.550 -0.014 0.000 0.339 13 Y C 0.725 176.268 175.900 -0.596 0.000 1.066 13 Y CA -0.152 57.515 58.100 -0.722 0.000 1.357 13 Y CB 0.468 38.178 38.460 -1.250 0.000 1.175 13 Y HN 0.247 nan 8.280 nan 0.000 0.525 14 E N 7.458 127.434 120.200 -0.374 0.000 2.127 14 E HA 0.019 4.361 4.350 -0.014 0.000 0.262 14 E C -0.531 175.570 176.600 -0.833 0.000 1.144 14 E CA -0.434 55.701 56.400 -0.441 0.000 1.144 14 E CB 0.323 29.913 29.700 -0.182 0.000 1.297 14 E HN 0.733 nan 8.360 nan 0.000 0.469 15 Q N 2.426 121.371 119.800 -1.425 0.000 2.286 15 Q HA -0.107 4.225 4.340 -0.014 0.000 0.290 15 Q C -0.412 175.068 176.000 -0.867 0.000 1.049 15 Q CA 0.547 55.334 55.803 -1.693 0.000 0.923 15 Q CB 0.089 27.872 28.738 -1.592 0.000 1.183 15 Q HN 0.717 nan 8.270 nan 0.000 0.383 16 F N 2.898 122.525 119.950 -0.537 0.000 3.084 16 F HA -0.342 4.176 4.527 -0.014 0.000 0.286 16 F C 0.287 175.979 175.800 -0.180 0.000 0.855 16 F CA 0.391 58.176 58.000 -0.358 0.000 1.091 16 F CB -1.959 36.630 39.000 -0.686 0.000 1.177 16 F HN 0.885 nan 8.300 nan 0.000 0.542 17 H N -2.017 117.012 119.070 -0.069 0.000 2.861 17 H HA -0.165 4.383 4.556 -0.014 0.000 0.289 17 H C 0.304 175.612 175.328 -0.034 0.000 1.176 17 H CA 1.388 57.414 56.048 -0.036 0.000 1.146 17 H CB -1.159 28.616 29.762 0.021 0.000 1.330 17 H HN 0.536 nan 8.280 nan 0.000 0.379 18 K N 1.348 121.739 120.400 -0.015 0.000 2.389 18 K HA 0.168 4.480 4.320 -0.014 0.000 0.261 18 K C -1.723 174.872 176.600 -0.009 0.000 1.014 18 K CA -1.727 54.573 56.287 0.020 0.000 0.920 18 K CB 1.797 34.332 32.500 0.058 0.000 1.149 18 K HN -0.068 nan 8.250 nan 0.000 0.444 19 P HA -0.233 nan 4.420 nan 0.000 0.222 19 P C 1.075 178.392 177.300 0.028 0.000 1.142 19 P CA 1.201 64.309 63.100 0.014 0.000 0.788 19 P CB 0.396 32.115 31.700 0.031 0.000 0.767 20 Q N -0.481 119.348 119.800 0.048 0.000 2.123 20 Q HA -0.105 4.227 4.340 -0.014 0.000 0.199 20 Q C 2.280 178.320 176.000 0.067 0.000 0.966 20 Q CA 0.877 56.719 55.803 0.065 0.000 0.845 20 Q CB -0.015 28.779 28.738 0.092 0.000 0.907 20 Q HN -0.007 nan 8.270 nan 0.000 0.439 21 R N 0.552 121.088 120.500 0.060 0.000 2.092 21 R HA -0.131 4.201 4.340 -0.014 0.000 0.231 21 R C 1.979 178.381 176.300 0.171 0.000 1.119 21 R CA 1.438 57.592 56.100 0.091 0.000 0.970 21 R CB -0.473 29.838 30.300 0.018 0.000 0.864 21 R HN 0.492 nan 8.270 nan 0.000 0.440 22 E N 1.233 121.443 120.200 0.017 0.000 2.085 22 E HA -0.219 4.123 4.350 -0.014 0.000 0.194 22 E C 1.405 178.072 176.600 0.112 0.000 0.994 22 E CA 1.514 57.920 56.400 0.011 0.000 0.801 22 E CB 0.104 29.783 29.700 -0.036 0.000 0.743 22 E HN 0.414 nan 8.360 nan 0.000 0.453 23 E N 0.158 120.411 120.200 0.087 0.000 2.106 23 E HA -0.179 4.163 4.350 -0.014 0.000 0.192 23 E C 2.033 178.690 176.600 0.095 0.000 0.984 23 E CA 1.229 57.679 56.400 0.083 0.000 0.806 23 E CB 0.024 29.759 29.700 0.058 0.000 0.750 23 E HN 0.354 nan 8.360 nan 0.000 0.458 24 E N -0.149 120.110 120.200 0.099 0.000 2.107 24 E HA -0.127 4.214 4.350 -0.014 0.000 0.191 24 E C 1.611 178.234 176.600 0.039 0.000 0.982 24 E CA 0.615 57.037 56.400 0.037 0.000 0.809 24 E CB -0.037 29.646 29.700 -0.028 0.000 0.756 24 E HN 0.183 nan 8.360 nan 0.000 0.459 25 F N 0.870 120.806 119.950 -0.024 0.000 2.134 25 F HA -0.165 4.354 4.527 -0.014 0.000 0.299 25 F C 2.342 178.162 175.800 0.033 0.000 1.097 25 F CA 1.174 59.174 58.000 0.000 0.000 1.264 25 F CB -0.484 38.528 39.000 0.020 0.000 1.001 25 F HN 0.021 nan 8.300 nan 0.000 0.479 26 A N -0.412 122.548 122.820 0.233 0.000 1.898 26 A HA -0.216 4.096 4.320 -0.014 0.000 0.216 26 A C 2.068 179.738 177.584 0.144 0.000 1.181 26 A CA 1.812 53.960 52.037 0.185 0.000 0.620 26 A CB -0.759 18.324 19.000 0.139 0.000 0.819 26 A HN 0.317 nan 8.150 nan 0.000 0.442 27 E N 0.449 120.700 120.200 0.084 0.000 2.110 27 E HA -0.088 4.254 4.350 -0.014 0.000 0.193 27 E C 1.981 178.593 176.600 0.020 0.000 0.988 27 E CA 1.613 58.033 56.400 0.034 0.000 0.804 27 E CB -0.493 29.215 29.700 0.013 0.000 0.745 27 E HN 0.464 nan 8.360 nan 0.000 0.458 28 A N 0.154 122.984 122.820 0.017 0.000 1.883 28 A HA -0.179 4.133 4.320 -0.014 0.000 0.217 28 A C 2.347 179.970 177.584 0.064 0.000 1.186 28 A CA 1.541 53.575 52.037 -0.005 0.000 0.624 28 A CB -1.166 17.787 19.000 -0.079 0.000 0.822 28 A HN 0.520 nan 8.150 nan 0.000 0.444 29 F N 0.376 120.279 119.950 -0.077 0.000 2.134 29 F HA -0.206 4.313 4.527 -0.014 0.000 0.299 29 F C 2.377 178.110 175.800 -0.111 0.000 1.097 29 F CA 1.941 59.879 58.000 -0.102 0.000 1.264 29 F CB 0.006 38.958 39.000 -0.080 0.000 1.001 29 F HN 0.245 nan 8.300 nan 0.000 0.479 30 K N 0.428 120.761 120.400 -0.112 0.000 2.057 30 K HA -0.211 4.101 4.320 -0.014 0.000 0.207 30 K C 1.779 178.272 176.600 -0.179 0.000 1.049 30 K CA 1.702 57.860 56.287 -0.215 0.000 0.931 30 K CB -0.215 32.225 32.500 -0.100 0.000 0.714 30 K HN 0.233 nan 8.250 nan 0.000 0.440 31 N N 0.908 119.547 118.700 -0.102 0.000 2.084 31 N HA -0.165 4.567 4.740 -0.014 0.000 0.190 31 N C 1.761 177.209 175.510 -0.104 0.000 1.030 31 N CA 1.501 54.504 53.050 -0.077 0.000 0.849 31 N CB -0.476 37.988 38.487 -0.037 0.000 1.012 31 N HN 0.323 nan 8.380 nan 0.000 0.423 32 A N 1.484 124.207 122.820 -0.161 0.000 1.883 32 A HA -0.090 4.222 4.320 -0.014 0.000 0.217 32 A C 2.441 179.752 177.584 -0.455 0.000 1.186 32 A CA 1.089 52.899 52.037 -0.380 0.000 0.624 32 A CB -0.874 17.779 19.000 -0.579 0.000 0.822 32 A HN 0.231 nan 8.150 nan 0.000 0.444 33 L N -0.734 120.227 121.223 -0.437 0.000 2.083 33 L HA -0.212 4.119 4.340 -0.014 0.000 0.209 33 L C 2.577 179.313 176.870 -0.224 0.000 1.083 33 L CA 1.641 56.249 54.840 -0.386 0.000 0.752 33 L CB -0.591 41.153 42.059 -0.525 0.000 0.899 33 L HN 0.484 nan 8.230 nan 0.000 0.433 34 E N 0.154 120.247 120.200 -0.179 0.000 2.106 34 E HA -0.177 4.164 4.350 -0.014 0.000 0.192 34 E C 2.287 178.844 176.600 -0.071 0.000 0.984 34 E CA 1.003 57.340 56.400 -0.104 0.000 0.806 34 E CB -0.032 29.618 29.700 -0.083 0.000 0.750 34 E HN 0.514 nan 8.360 nan 0.000 0.458 35 I N 1.070 121.616 120.570 -0.041 0.000 2.315 35 I HA -0.214 3.948 4.170 -0.014 0.000 0.248 35 I C 2.520 178.657 176.117 0.033 0.000 1.117 35 I CA 0.642 61.958 61.300 0.027 0.000 1.404 35 I CB -0.226 37.866 38.000 0.153 0.000 1.071 35 I HN 0.069 nan 8.210 nan 0.000 0.419 36 A N 0.541 123.364 122.820 0.004 0.000 1.877 36 A HA -0.154 4.157 4.320 -0.014 0.000 0.216 36 A C 2.417 179.968 177.584 -0.054 0.000 1.186 36 A CA 1.753 53.788 52.037 -0.004 0.000 0.620 36 A CB -0.922 18.035 19.000 -0.071 0.000 0.822 36 A HN 0.230 nan 8.150 nan 0.000 0.443 37 V N -0.159 119.704 119.914 -0.085 0.000 2.343 37 V HA -0.316 3.796 4.120 -0.014 0.000 0.247 37 V C 2.611 178.614 176.094 -0.152 0.000 1.051 37 V CA 2.252 64.471 62.300 -0.135 0.000 1.036 37 V CB -0.970 30.766 31.823 -0.145 0.000 0.654 37 V HN 0.643 nan 8.190 nan 0.000 0.451 38 Q N -0.361 119.375 119.800 -0.108 0.000 2.181 38 Q HA -0.182 4.150 4.340 -0.014 0.000 0.205 38 Q C 1.945 177.896 176.000 -0.082 0.000 0.980 38 Q CA 1.263 57.010 55.803 -0.093 0.000 0.862 38 Q CB -0.102 28.596 28.738 -0.065 0.000 0.905 38 Q HN 0.608 nan 8.270 nan 0.000 0.429 39 E N 0.449 120.606 120.200 -0.070 0.000 2.494 39 E HA -0.056 4.286 4.350 -0.014 0.000 0.193 39 E C -0.179 176.374 176.600 -0.078 0.000 1.074 39 E CA -0.064 56.294 56.400 -0.070 0.000 0.867 39 E CB -0.324 29.340 29.700 -0.060 0.000 0.924 39 E HN 0.401 nan 8.360 nan 0.000 0.502 40 N N 0.927 119.575 118.700 -0.087 0.000 2.727 40 N HA -0.182 4.550 4.740 -0.014 0.000 0.249 40 N C 0.094 175.561 175.510 -0.071 0.000 1.048 40 N CA 0.193 53.195 53.050 -0.080 0.000 0.714 40 N CB -1.015 37.435 38.487 -0.062 0.000 0.959 40 N HN 0.041 nan 8.380 nan 0.000 0.544 41 V N -2.481 117.383 119.914 -0.082 0.000 3.051 41 V HA 0.164 4.276 4.120 -0.014 0.000 0.306 41 V C 1.400 177.435 176.094 -0.099 0.000 1.083 41 V CA 0.191 62.423 62.300 -0.114 0.000 1.104 41 V CB 1.317 33.064 31.823 -0.127 0.000 1.027 41 V HN 0.113 nan 8.190 nan 0.000 0.483 42 D N 1.678 121.974 120.400 -0.173 0.000 2.162 42 D HA 0.139 4.771 4.640 -0.014 0.000 0.203 42 D C 0.316 176.554 176.300 -0.104 0.000 0.967 42 D CA 2.010 55.928 54.000 -0.137 0.000 0.840 42 D CB 0.268 40.915 40.800 -0.254 0.000 0.972 42 D HN 0.743 nan 8.370 nan 0.000 0.482 43 F N -1.237 118.599 119.950 -0.190 0.000 2.779 43 F HA 0.560 5.078 4.527 -0.013 0.000 0.316 43 F C -1.593 174.239 175.800 0.052 0.000 1.164 43 F CA -1.361 56.578 58.000 -0.102 0.000 0.924 43 F CB 1.104 40.049 39.000 -0.092 0.000 1.348 43 F HN -0.398 nan 8.300 nan 0.000 0.467 44 I N 2.336 123.111 120.570 0.341 0.000 2.582 44 I HA 0.476 4.638 4.170 -0.014 0.000 0.292 44 I C -1.273 175.092 176.117 0.413 0.000 1.066 44 I CA -0.787 60.675 61.300 0.271 0.000 1.053 44 I CB 2.205 40.288 38.000 0.137 0.000 1.241 44 I HN 0.468 nan 8.210 nan 0.000 0.421 45 L N 6.667 128.133 121.223 0.405 0.000 2.322 45 L HA 0.601 4.933 4.340 -0.014 0.000 0.281 45 L C -0.677 176.400 176.870 0.344 0.000 1.014 45 L CA -0.605 54.463 54.840 0.381 0.000 0.815 45 L CB 1.949 44.200 42.059 0.319 0.000 1.247 45 L HN 0.449 nan 8.230 nan 0.000 0.421 46 I N 2.977 123.713 120.570 0.277 0.000 2.466 46 I HA 0.266 4.427 4.170 -0.014 0.000 0.279 46 I C 0.497 176.738 176.117 0.207 0.000 1.033 46 I CA -0.354 61.079 61.300 0.221 0.000 1.123 46 I CB 1.852 39.930 38.000 0.130 0.000 1.237 46 I HN 0.682 nan 8.210 nan 0.000 0.460 47 A N 5.362 128.349 122.820 0.278 0.000 2.958 47 A HA 0.581 4.893 4.320 -0.014 0.000 0.247 47 A C 1.002 178.775 177.584 0.315 0.000 1.679 47 A CA 0.417 52.630 52.037 0.292 0.000 1.345 47 A CB -1.020 18.214 19.000 0.390 0.000 1.013 47 A HN 1.088 nan 8.150 nan 0.000 0.641 48 G N -0.225 108.649 108.800 0.124 0.000 2.692 48 G HA2 0.204 4.155 3.960 -0.014 0.000 0.686 48 G HA3 0.204 4.155 3.960 -0.014 0.000 0.686 48 G C -0.360 174.405 174.900 -0.225 0.000 1.243 48 G CA -0.298 44.724 45.100 -0.129 0.000 0.782 48 G HN 0.842 nan 8.290 nan 0.000 0.625 49 D N -1.503 118.668 120.400 -0.382 0.000 2.716 49 D HA -0.169 4.463 4.640 -0.014 0.000 0.239 49 D C 1.542 177.605 176.300 -0.395 0.000 1.125 49 D CA 1.298 55.060 54.000 -0.397 0.000 0.681 49 D CB -0.965 39.602 40.800 -0.387 0.000 1.070 49 D HN 1.167 nan 8.370 nan 0.000 0.432 50 L N -1.104 119.941 121.223 -0.296 0.000 2.093 50 L HA 0.138 4.470 4.340 -0.014 0.000 0.208 50 L C 0.408 176.874 176.870 -0.673 0.000 1.085 50 L CA 1.658 56.216 54.840 -0.469 0.000 0.755 50 L CB 0.032 41.871 42.059 -0.368 0.000 0.904 50 L HN 0.091 nan 8.230 nan 0.000 0.435 51 F N -1.683 118.118 119.950 -0.248 0.000 2.492 51 F HA 0.277 4.796 4.527 -0.013 0.000 0.327 51 F C 1.400 177.069 175.800 -0.218 0.000 1.079 51 F CA -0.456 57.441 58.000 -0.172 0.000 0.967 51 F CB 1.069 40.008 39.000 -0.102 0.000 1.169 51 F HN -0.086 nan 8.300 nan 0.000 0.472 52 H N 0.214 119.275 119.070 -0.015 0.000 2.428 52 H HA 0.073 4.621 4.556 -0.014 0.000 0.296 52 H C 0.595 176.017 175.328 0.156 0.000 1.062 52 H CA 1.198 57.241 56.048 -0.009 0.000 1.350 52 H CB 0.365 30.157 29.762 0.049 0.000 1.403 52 H HN 0.374 nan 8.280 nan 0.000 0.533 53 S N -1.340 114.415 115.700 0.091 0.000 2.566 53 S HA 0.324 4.786 4.470 -0.014 0.000 0.298 53 S C 1.057 175.642 174.600 -0.025 0.000 1.083 53 S CA -0.195 58.005 58.200 -0.000 0.000 0.978 53 S CB 1.424 64.650 63.200 0.044 0.000 1.073 53 S HN 0.390 nan 8.310 nan 0.000 0.491 54 S N 2.595 118.248 115.700 -0.078 0.000 2.562 54 S HA 0.153 4.615 4.470 -0.014 0.000 0.221 54 S C 0.820 175.341 174.600 -0.131 0.000 0.975 54 S CA 0.056 58.191 58.200 -0.108 0.000 0.918 54 S CB -0.306 62.832 63.200 -0.104 0.000 0.772 54 S HN 0.702 nan 8.310 nan 0.000 0.531 55 R N 2.436 122.876 120.500 -0.100 0.000 2.681 55 R HA 0.342 4.673 4.340 -0.014 0.000 0.277 55 R C -2.862 173.395 176.300 -0.072 0.000 1.563 55 R CA -1.801 54.242 56.100 -0.094 0.000 1.673 55 R CB 0.741 31.005 30.300 -0.059 0.000 1.258 55 R HN 0.247 nan 8.270 nan 0.000 0.650 56 P HA 0.004 nan 4.420 nan 0.000 0.269 56 P C -0.241 177.049 177.300 -0.017 0.000 1.209 56 P CA 0.050 63.125 63.100 -0.041 0.000 0.776 56 P CB 1.261 32.888 31.700 -0.121 0.000 0.876 57 S N 2.116 117.839 115.700 0.038 0.000 2.589 57 S HA 0.166 4.628 4.470 -0.014 0.000 0.265 57 S C -1.587 173.038 174.600 0.041 0.000 1.342 57 S CA -0.787 57.435 58.200 0.038 0.000 1.005 57 S CB -0.215 63.019 63.200 0.055 0.000 0.909 57 S HN 0.257 nan 8.310 nan 0.000 0.555 58 P HA 0.012 nan 4.420 nan 0.000 0.216 58 P C 1.712 179.048 177.300 0.060 0.000 1.150 58 P CA 1.677 64.802 63.100 0.042 0.000 0.837 58 P CB -0.517 31.203 31.700 0.033 0.000 0.786 59 G N -1.057 107.779 108.800 0.061 0.000 2.421 59 G HA2 -0.235 3.717 3.960 -0.014 0.000 0.216 59 G HA3 -0.235 3.717 3.960 -0.014 0.000 0.216 59 G C 1.485 176.445 174.900 0.099 0.000 1.171 59 G CA 1.456 46.598 45.100 0.070 0.000 0.775 59 G HN 0.178 nan 8.290 nan 0.000 0.543 60 T N 1.434 116.062 114.554 0.122 0.000 2.746 60 T HA -0.027 4.315 4.350 -0.014 0.000 0.267 60 T C 2.421 177.273 174.700 0.253 0.000 1.039 60 T CA 0.852 63.064 62.100 0.187 0.000 1.142 60 T CB -0.197 68.805 68.868 0.223 0.000 0.866 60 T HN 0.137 nan 8.240 nan 0.000 0.444 61 L N 0.613 121.954 121.223 0.197 0.000 2.017 61 L HA -0.120 4.212 4.340 -0.014 0.000 0.208 61 L C 2.731 179.715 176.870 0.190 0.000 1.073 61 L CA 1.464 56.425 54.840 0.202 0.000 0.745 61 L CB -0.494 41.626 42.059 0.101 0.000 0.894 61 L HN 0.226 nan 8.230 nan 0.000 0.432 62 K N 0.018 120.495 120.400 0.130 0.000 2.063 62 K HA -0.211 4.101 4.320 -0.014 0.000 0.208 62 K C 2.344 179.005 176.600 0.102 0.000 1.048 62 K CA 1.239 57.582 56.287 0.093 0.000 0.928 62 K CB 0.103 32.640 32.500 0.062 0.000 0.713 62 K HN 0.008 nan 8.250 nan 0.000 0.442 63 K N 0.403 120.874 120.400 0.119 0.000 2.025 63 K HA -0.070 4.242 4.320 -0.014 0.000 0.207 63 K C 2.041 178.726 176.600 0.141 0.000 1.049 63 K CA 1.387 57.742 56.287 0.113 0.000 0.933 63 K CB -0.402 32.168 32.500 0.116 0.000 0.714 63 K HN 0.244 nan 8.250 nan 0.000 0.438 64 A N 1.251 124.191 122.820 0.201 0.000 1.908 64 A HA -0.157 4.154 4.320 -0.014 0.000 0.218 64 A C 2.299 180.006 177.584 0.206 0.000 1.181 64 A CA 1.477 53.651 52.037 0.229 0.000 0.627 64 A CB -0.571 18.648 19.000 0.366 0.000 0.818 64 A HN 0.283 nan 8.150 nan 0.000 0.445 65 I N -0.525 120.159 120.570 0.190 0.000 2.252 65 I HA -0.256 3.906 4.170 -0.014 0.000 0.245 65 I C 2.953 179.114 176.117 0.072 0.000 1.102 65 I CA 0.991 62.376 61.300 0.142 0.000 1.385 65 I CB -0.295 37.774 38.000 0.116 0.000 1.064 65 I HN 0.369 nan 8.210 nan 0.000 0.414 66 A N 0.930 123.783 122.820 0.056 0.000 1.898 66 A HA -0.125 4.187 4.320 -0.014 0.000 0.216 66 A C 2.282 179.865 177.584 -0.003 0.000 1.181 66 A CA 1.237 53.285 52.037 0.018 0.000 0.620 66 A CB -0.763 18.247 19.000 0.017 0.000 0.819 66 A HN 0.356 nan 8.150 nan 0.000 0.442 67 L N -0.666 120.563 121.223 0.009 0.000 2.046 67 L HA -0.154 4.178 4.340 -0.014 0.000 0.208 67 L C 2.372 179.170 176.870 -0.118 0.000 1.077 67 L CA 1.037 55.831 54.840 -0.076 0.000 0.747 67 L CB -0.599 41.428 42.059 -0.053 0.000 0.896 67 L HN 0.339 nan 8.230 nan 0.000 0.432 68 L N -0.544 120.671 121.223 -0.014 0.000 2.456 68 L HA -0.161 4.171 4.340 -0.014 0.000 0.224 68 L C 2.625 179.477 176.870 -0.030 0.000 1.148 68 L CA 0.365 55.199 54.840 -0.010 0.000 0.825 68 L CB -0.407 41.698 42.059 0.077 0.000 0.937 68 L HN 0.354 nan 8.230 nan 0.000 0.450 69 Q N 0.092 119.873 119.800 -0.031 0.000 2.224 69 Q HA -0.106 4.226 4.340 -0.014 0.000 0.203 69 Q C 2.256 178.221 176.000 -0.058 0.000 0.970 69 Q CA 1.245 57.024 55.803 -0.041 0.000 0.865 69 Q CB -0.036 28.677 28.738 -0.040 0.000 0.922 69 Q HN 0.564 nan 8.270 nan 0.000 0.445 70 I N 1.732 122.260 120.570 -0.069 0.000 2.091 70 I HA -0.284 3.878 4.170 -0.014 0.000 0.239 70 I C -0.574 175.549 176.117 0.010 0.000 1.061 70 I CA 1.652 62.922 61.300 -0.050 0.000 1.317 70 I CB -1.468 36.471 38.000 -0.101 0.000 1.031 70 I HN 0.172 nan 8.210 nan 0.000 0.401 71 P HA -0.147 nan 4.420 nan 0.000 0.224 71 P C 1.434 178.754 177.300 0.034 0.000 1.157 71 P CA 1.385 64.507 63.100 0.036 0.000 0.799 71 P CB -0.104 31.587 31.700 -0.017 0.000 0.809 72 K N 0.597 120.990 120.400 -0.012 0.000 2.148 72 K HA -0.158 4.154 4.320 -0.014 0.000 0.204 72 K C 1.986 178.556 176.600 -0.050 0.000 1.050 72 K CA 1.072 57.348 56.287 -0.017 0.000 0.942 72 K CB -0.151 32.334 32.500 -0.025 0.000 0.724 72 K HN -0.189 nan 8.250 nan 0.000 0.446 73 E N -0.004 120.121 120.200 -0.126 0.000 2.396 73 E HA -0.161 4.181 4.350 -0.014 0.000 0.200 73 E C 0.557 176.891 176.600 -0.443 0.000 1.023 73 E CA 1.122 57.355 56.400 -0.278 0.000 0.857 73 E CB 0.082 29.565 29.700 -0.360 0.000 0.775 73 E HN 0.401 nan 8.360 nan 0.000 0.525 74 H N -1.868 117.204 119.070 0.003 0.000 2.785 74 H HA 0.302 4.849 4.556 -0.014 0.000 0.268 74 H C 0.050 175.399 175.328 0.036 0.000 1.153 74 H CA 0.459 56.517 56.048 0.016 0.000 1.111 74 H CB 0.639 30.404 29.762 0.006 0.000 1.633 74 H HN -0.066 nan 8.280 nan 0.000 0.576 75 S N 0.881 116.640 115.700 0.098 0.000 3.698 75 S HA -0.169 4.293 4.470 -0.014 0.000 0.338 75 S C 0.389 175.054 174.600 0.108 0.000 1.089 75 S CA 0.194 58.459 58.200 0.109 0.000 0.991 75 S CB -1.814 61.466 63.200 0.133 0.000 0.909 75 S HN 0.362 nan 8.310 nan 0.000 0.485 76 I N 3.007 123.628 120.570 0.085 0.000 2.301 76 I HA 0.239 4.401 4.170 -0.014 0.000 0.292 76 I C -1.588 174.515 176.117 -0.024 0.000 1.046 76 I CA -2.145 59.188 61.300 0.054 0.000 1.282 76 I CB 0.857 38.890 38.000 0.055 0.000 1.409 76 I HN -0.004 nan 8.210 nan 0.000 0.484 77 P HA 0.072 nan 4.420 nan 0.000 0.269 77 P C -0.702 176.446 177.300 -0.253 0.000 1.209 77 P CA -0.084 62.818 63.100 -0.329 0.000 0.776 77 P CB 1.337 32.455 31.700 -0.971 0.000 0.876 78 V N 3.795 123.564 119.914 -0.242 0.000 2.378 78 V HA 0.322 4.434 4.120 -0.014 0.000 0.288 78 V C -0.142 175.857 176.094 -0.158 0.000 1.016 78 V CA -0.339 61.903 62.300 -0.098 0.000 0.840 78 V CB 0.422 32.239 31.823 -0.010 0.000 0.994 78 V HN 0.352 nan 8.190 nan 0.000 0.431 79 F N 3.269 123.318 119.950 0.165 0.000 2.420 79 F HA 0.824 5.343 4.527 -0.014 0.000 0.342 79 F C 0.527 176.400 175.800 0.122 0.000 1.113 79 F CA -0.293 57.789 58.000 0.136 0.000 1.059 79 F CB 1.848 40.873 39.000 0.042 0.000 1.128 79 F HN 0.578 nan 8.300 nan 0.000 0.475 80 A N 4.051 127.038 122.820 0.279 0.000 2.556 80 A HA 0.899 5.211 4.320 -0.014 0.000 0.294 80 A C -1.058 176.615 177.584 0.148 0.000 1.091 80 A CA -0.725 51.424 52.037 0.186 0.000 0.704 80 A CB 1.517 20.595 19.000 0.130 0.000 1.300 80 A HN 0.768 nan 8.150 nan 0.000 0.406 81 I N -1.911 118.727 120.570 0.114 0.000 2.957 81 I HA 0.695 4.857 4.170 -0.014 0.000 0.310 81 I C -0.472 175.669 176.117 0.041 0.000 1.063 81 I CA -0.877 60.473 61.300 0.084 0.000 1.033 81 I CB 2.010 40.066 38.000 0.093 0.000 1.230 81 I HN 0.667 nan 8.210 nan 0.000 0.447 82 E N 1.894 122.103 120.200 0.016 0.000 2.301 82 E HA 0.496 4.838 4.350 -0.014 0.000 0.275 82 E C 0.046 176.583 176.600 -0.106 0.000 1.030 82 E CA -0.634 55.744 56.400 -0.037 0.000 0.852 82 E CB 1.585 31.269 29.700 -0.028 0.000 1.060 82 E HN 0.837 nan 8.360 nan 0.000 0.401 83 G N 1.250 109.877 108.800 -0.289 0.000 2.537 83 G HA2 -0.010 3.942 3.960 -0.014 0.000 0.297 83 G HA3 -0.010 3.942 3.960 -0.014 0.000 0.297 83 G C 0.724 175.430 174.900 -0.323 0.000 1.310 83 G CA -0.547 44.150 45.100 -0.673 0.000 1.027 83 G HN 0.658 nan 8.290 nan 0.000 0.505 84 N N -1.011 117.430 118.700 -0.432 0.000 2.309 84 N HA -0.142 4.590 4.740 -0.014 0.000 0.182 84 N C 1.335 176.640 175.510 -0.343 0.000 1.018 84 N CA 1.208 53.903 53.050 -0.592 0.000 0.876 84 N CB -0.419 37.324 38.487 -1.240 0.000 0.972 84 N HN 0.640 nan 8.380 nan 0.000 0.434 85 H N 0.910 119.799 119.070 -0.300 0.000 2.395 85 H HA -0.041 4.507 4.556 -0.014 0.000 0.299 85 H C 0.433 175.631 175.328 -0.216 0.000 1.070 85 H CA 1.641 57.532 56.048 -0.261 0.000 1.356 85 H CB 0.291 29.864 29.762 -0.315 0.000 1.401 85 H HN 0.487 nan 8.280 nan 0.000 0.524 86 D N 0.129 120.479 120.400 -0.082 0.000 2.398 86 D HA -0.011 4.621 4.640 -0.014 0.000 0.210 86 D C 0.820 177.073 176.300 -0.079 0.000 1.094 86 D CA -0.319 53.647 54.000 -0.057 0.000 0.839 86 D CB -0.157 40.666 40.800 0.038 0.000 0.963 86 D HN 0.318 nan 8.370 nan 0.000 0.506 87 R N 0.675 121.122 120.500 -0.088 0.000 2.582 87 R HA 0.426 4.758 4.340 -0.014 0.000 0.271 87 R C -0.104 176.151 176.300 -0.076 0.000 1.078 87 R CA -0.436 55.623 56.100 -0.069 0.000 1.127 87 R CB 0.031 30.305 30.300 -0.043 0.000 1.038 87 R HN -0.016 nan 8.270 nan 0.000 0.500 88 T N -0.253 114.259 114.554 -0.069 0.000 2.824 88 T HA 0.142 4.484 4.350 -0.014 0.000 0.280 88 T C 0.709 175.376 174.700 -0.056 0.000 0.995 88 T CA -0.950 61.109 62.100 -0.068 0.000 1.009 88 T CB 1.833 70.658 68.868 -0.071 0.000 0.955 88 T HN 0.679 nan 8.240 nan 0.000 0.452 89 Q N 0.974 120.743 119.800 -0.051 0.000 2.217 89 Q HA -0.080 4.251 4.340 -0.014 0.000 0.209 89 Q C 0.877 176.855 176.000 -0.036 0.000 0.988 89 Q CA 1.436 57.215 55.803 -0.040 0.000 0.878 89 Q CB -0.146 28.571 28.738 -0.036 0.000 0.909 89 Q HN 0.741 nan 8.270 nan 0.000 0.424 90 R N -1.577 118.900 120.500 -0.039 0.000 2.808 90 R HA 0.446 4.777 4.340 -0.014 0.000 0.254 90 R C -1.083 175.195 176.300 -0.036 0.000 1.145 90 R CA 0.338 56.418 56.100 -0.033 0.000 1.066 90 R CB 0.602 30.887 30.300 -0.025 0.000 1.268 90 R HN 0.234 nan 8.270 nan 0.000 0.447 91 G N 3.476 112.255 108.800 -0.035 0.000 2.549 91 G HA2 -0.109 3.843 3.960 -0.014 0.000 0.404 91 G HA3 -0.109 3.843 3.960 -0.014 0.000 0.404 91 G C -2.801 172.070 174.900 -0.048 0.000 1.292 91 G CA -0.641 44.436 45.100 -0.038 0.000 0.935 91 G HN 0.521 nan 8.290 nan 0.000 0.512 92 P HA 0.424 nan 4.420 nan 0.000 0.271 92 P C 0.423 177.669 177.300 -0.091 0.000 1.220 92 P CA 0.570 63.628 63.100 -0.071 0.000 0.768 92 P CB 1.245 32.900 31.700 -0.075 0.000 0.848 93 S N 1.598 117.239 115.700 -0.098 0.000 2.707 93 S HA 0.139 4.600 4.470 -0.014 0.000 0.276 93 S C 1.229 175.729 174.600 -0.167 0.000 1.179 93 S CA -0.482 57.646 58.200 -0.120 0.000 0.992 93 S CB 0.883 64.027 63.200 -0.094 0.000 1.030 93 S HN 0.260 nan 8.310 nan 0.000 0.554 94 V N 0.960 120.739 119.914 -0.225 0.000 2.626 94 V HA -0.042 4.070 4.120 -0.014 0.000 0.252 94 V C 1.878 177.838 176.094 -0.224 0.000 1.067 94 V CA 1.541 63.647 62.300 -0.324 0.000 1.081 94 V CB -1.075 30.363 31.823 -0.641 0.000 0.686 94 V HN 0.805 nan 8.190 nan 0.000 0.468 95 L N 0.086 121.241 121.223 -0.113 0.000 2.093 95 L HA -0.148 4.184 4.340 -0.014 0.000 0.208 95 L C 2.292 179.101 176.870 -0.102 0.000 1.085 95 L CA 2.241 57.058 54.840 -0.039 0.000 0.755 95 L CB -0.964 41.102 42.059 0.012 0.000 0.904 95 L HN 0.430 nan 8.230 nan 0.000 0.435 96 N N 0.210 118.839 118.700 -0.119 0.000 2.069 96 N HA -0.232 4.500 4.740 -0.014 0.000 0.191 96 N C 1.807 177.180 175.510 -0.228 0.000 1.031 96 N CA 0.887 53.858 53.050 -0.133 0.000 0.852 96 N CB -0.130 38.291 38.487 -0.109 0.000 1.018 96 N HN 0.114 nan 8.380 nan 0.000 0.423 97 L N 1.302 122.341 121.223 -0.307 0.000 2.017 97 L HA -0.087 4.245 4.340 -0.014 0.000 0.208 97 L C 1.831 178.202 176.870 -0.832 0.000 1.073 97 L CA 1.418 55.927 54.840 -0.552 0.000 0.745 97 L CB -0.451 41.314 42.059 -0.489 0.000 0.894 97 L HN 0.217 nan 8.230 nan 0.000 0.432 98 L N -0.683 120.254 121.223 -0.477 0.000 2.079 98 L HA -0.246 4.086 4.340 -0.014 0.000 0.210 98 L C 2.566 179.304 176.870 -0.221 0.000 1.081 98 L CA 1.687 56.360 54.840 -0.278 0.000 0.752 98 L CB -0.625 41.421 42.059 -0.021 0.000 0.896 98 L HN 0.452 nan 8.230 nan 0.000 0.433 99 E N 0.295 120.362 120.200 -0.223 0.000 2.077 99 E HA -0.256 4.086 4.350 -0.014 0.000 0.193 99 E C 1.627 178.130 176.600 -0.161 0.000 0.989 99 E CA 1.489 57.772 56.400 -0.194 0.000 0.800 99 E CB 0.123 29.740 29.700 -0.139 0.000 0.746 99 E HN 0.415 nan 8.360 nan 0.000 0.452 100 D N -0.120 120.154 120.400 -0.210 0.000 2.182 100 D HA -0.163 4.469 4.640 -0.014 0.000 0.201 100 D C 1.263 177.624 176.300 0.101 0.000 0.986 100 D CA 0.806 54.748 54.000 -0.096 0.000 0.847 100 D CB -0.197 40.508 40.800 -0.158 0.000 0.942 100 D HN 0.273 nan 8.370 nan 0.000 0.467 101 F N -0.120 119.796 119.950 -0.056 0.000 2.811 101 F HA 0.256 4.774 4.527 -0.014 0.000 0.301 101 F C 2.037 177.793 175.800 -0.074 0.000 1.151 101 F CA 0.154 58.124 58.000 -0.051 0.000 1.412 101 F CB -0.743 38.235 39.000 -0.036 0.000 1.113 101 F HN -0.007 nan 8.300 nan 0.000 0.579 102 G N 0.480 109.305 108.800 0.040 0.000 2.153 102 G HA2 -0.314 3.638 3.960 -0.014 0.000 0.252 102 G HA3 -0.314 3.638 3.960 -0.014 0.000 0.252 102 G C 1.047 175.862 174.900 -0.140 0.000 0.994 102 G CA 0.578 45.629 45.100 -0.082 0.000 0.698 102 G HN 0.460 nan 8.290 nan 0.000 0.521 103 L N -0.785 120.383 121.223 -0.093 0.000 2.477 103 L HA 0.399 4.731 4.340 -0.014 0.000 0.220 103 L C 1.300 178.077 176.870 -0.154 0.000 1.106 103 L CA 0.943 55.740 54.840 -0.072 0.000 0.851 103 L CB 0.192 42.286 42.059 0.058 0.000 0.994 103 L HN 0.508 nan 8.230 nan 0.000 0.462 104 V N -5.381 114.364 119.914 -0.281 0.000 3.206 104 V HA 0.475 4.587 4.120 -0.014 0.000 0.305 104 V C -1.762 174.029 176.094 -0.505 0.000 1.257 104 V CA -1.023 61.112 62.300 -0.274 0.000 1.057 104 V CB 1.973 33.754 31.823 -0.070 0.000 1.075 104 V HN -0.047 nan 8.190 nan 0.000 0.443 105 Y N 0.286 120.534 120.300 -0.087 0.000 2.331 105 Y HA 0.728 5.269 4.550 -0.014 0.000 0.334 105 Y C -0.015 175.943 175.900 0.097 0.000 0.960 105 Y CA -0.895 57.201 58.100 -0.007 0.000 1.130 105 Y CB 2.230 40.651 38.460 -0.064 0.000 1.164 105 Y HN 0.574 nan 8.280 nan 0.000 0.458 106 V N 5.722 125.755 119.914 0.198 0.000 2.406 106 V HA 0.298 4.410 4.120 -0.014 0.000 0.272 106 V C 0.207 176.411 176.094 0.184 0.000 1.043 106 V CA -0.565 61.830 62.300 0.158 0.000 0.915 106 V CB 0.700 32.569 31.823 0.077 0.000 0.988 106 V HN 0.627 nan 8.190 nan 0.000 0.466 107 I N 4.099 124.777 120.570 0.180 0.000 2.488 107 I HA 0.818 4.980 4.170 -0.014 0.000 0.299 107 I C 0.861 177.051 176.117 0.122 0.000 0.984 107 I CA 0.452 61.845 61.300 0.155 0.000 1.250 107 I CB 1.625 39.708 38.000 0.138 0.000 1.389 107 I HN 0.904 nan 8.210 nan 0.000 0.488 108 G N 5.288 114.166 108.800 0.131 0.000 2.318 108 G HA2 -0.043 3.909 3.960 -0.014 0.000 0.367 108 G HA3 -0.043 3.909 3.960 -0.014 0.000 0.367 108 G C -0.981 173.983 174.900 0.106 0.000 1.260 108 G CA -0.969 44.210 45.100 0.132 0.000 1.055 108 G HN 0.398 nan 8.290 nan 0.000 0.484 109 M N 1.129 120.774 119.600 0.075 0.000 2.233 109 M HA 0.565 5.037 4.480 -0.014 0.000 0.355 109 M C 0.619 176.956 176.300 0.060 0.000 1.191 109 M CA -0.296 55.044 55.300 0.065 0.000 1.101 109 M CB 1.571 34.191 32.600 0.033 0.000 1.592 109 M HN 0.704 nan 8.290 nan 0.000 0.461 110 R N 1.672 122.230 120.500 0.096 0.000 2.808 110 R HA 0.524 4.856 4.340 -0.014 0.000 0.272 110 R C -0.463 175.928 176.300 0.150 0.000 0.995 110 R CA -1.086 55.066 56.100 0.088 0.000 0.917 110 R CB 1.749 32.090 30.300 0.068 0.000 1.217 110 R HN 0.543 nan 8.270 nan 0.000 0.471 111 K N 0.286 120.756 120.400 0.117 0.000 2.103 111 K HA -0.066 4.246 4.320 -0.014 0.000 0.204 111 K C 0.273 177.027 176.600 0.256 0.000 1.052 111 K CA 1.178 57.560 56.287 0.157 0.000 0.945 111 K CB 0.161 32.708 32.500 0.080 0.000 0.722 111 K HN 0.581 nan 8.250 nan 0.000 0.443 112 E N 2.002 122.276 120.200 0.123 0.000 2.266 112 E HA 0.078 4.420 4.350 -0.014 0.000 0.277 112 E C -0.907 175.566 176.600 -0.211 0.000 1.018 112 E CA -0.456 55.953 56.400 0.015 0.000 0.840 112 E CB 1.105 30.797 29.700 -0.014 0.000 1.082 112 E HN -0.085 nan 8.360 nan 0.000 0.395 113 K N 2.438 122.488 120.400 -0.583 0.000 2.258 113 K HA 0.272 4.584 4.320 -0.014 0.000 0.264 113 K C -1.211 175.183 176.600 -0.343 0.000 1.007 113 K CA -0.432 55.344 56.287 -0.852 0.000 0.941 113 K CB 1.235 33.101 32.500 -1.056 0.000 0.966 113 K HN 0.300 nan 8.250 nan 0.000 0.480 114 V N 3.179 122.948 119.914 -0.242 0.000 2.808 114 V HA 0.422 4.534 4.120 -0.014 0.000 0.308 114 V C -1.928 174.129 176.094 -0.062 0.000 1.099 114 V CA -0.489 61.752 62.300 -0.098 0.000 0.920 114 V CB 2.119 33.928 31.823 -0.024 0.000 1.014 114 V HN 0.886 nan 8.190 nan 0.000 0.425 115 E N 5.189 125.368 120.200 -0.036 0.000 2.317 115 E HA 0.424 4.765 4.350 -0.014 0.000 0.270 115 E C -1.297 175.294 176.600 -0.014 0.000 0.899 115 E CA -0.309 56.076 56.400 -0.026 0.000 0.814 115 E CB 2.068 31.745 29.700 -0.039 0.000 1.296 115 E HN 0.996 nan 8.360 nan 0.000 0.404 116 N N -0.196 118.497 118.700 -0.012 0.000 3.418 116 N HA 0.088 4.820 4.740 -0.014 0.000 0.316 116 N C 0.728 176.167 175.510 -0.117 0.000 1.601 116 N CA -0.688 52.346 53.050 -0.027 0.000 0.805 116 N CB 0.602 39.119 38.487 0.050 0.000 1.873 116 N HN 0.228 nan 8.380 nan 0.000 0.615 117 E N -1.472 118.597 120.200 -0.217 0.000 2.209 117 E HA -0.154 4.187 4.350 -0.014 0.000 0.196 117 E C -0.062 176.087 176.600 -0.751 0.000 0.993 117 E CA 1.419 57.505 56.400 -0.522 0.000 0.819 117 E CB -0.085 29.192 29.700 -0.705 0.000 0.745 117 E HN 0.628 nan 8.360 nan 0.000 0.477 118 Y N -0.982 119.211 120.300 -0.180 0.000 2.563 118 Y HA 0.361 4.903 4.550 -0.013 0.000 0.250 118 Y C -0.284 175.598 175.900 -0.030 0.000 1.126 118 Y CA -0.557 57.442 58.100 -0.168 0.000 1.231 118 Y CB 1.032 39.180 38.460 -0.521 0.000 1.288 118 Y HN -0.135 nan 8.280 nan 0.000 0.537 119 L N 0.006 121.275 121.223 0.077 0.000 2.431 119 L HA 0.619 4.951 4.340 -0.014 0.000 0.266 119 L C -0.540 176.357 176.870 0.046 0.000 0.978 119 L CA -0.639 54.267 54.840 0.110 0.000 0.822 119 L CB 2.640 44.803 42.059 0.172 0.000 1.310 119 L HN -0.183 nan 8.230 nan 0.000 0.409 120 T N 0.806 115.384 114.554 0.041 0.000 2.886 120 T HA 0.606 4.947 4.350 -0.014 0.000 0.292 120 T C -0.754 173.962 174.700 0.027 0.000 1.012 120 T CA -0.238 61.873 62.100 0.018 0.000 0.982 120 T CB 1.566 70.441 68.868 0.012 0.000 1.018 120 T HN 0.562 nan 8.240 nan 0.000 0.451 121 S N 2.857 118.565 115.700 0.014 0.000 2.638 121 S HA 0.595 5.056 4.470 -0.014 0.000 0.298 121 S C -0.708 173.952 174.600 0.100 0.000 1.111 121 S CA -0.850 57.377 58.200 0.045 0.000 1.027 121 S CB 1.475 64.640 63.200 -0.059 0.000 1.064 121 S HN 0.797 nan 8.310 nan 0.000 0.525 122 E N 1.842 122.145 120.200 0.171 0.000 2.409 122 E HA 0.151 4.493 4.350 -0.014 0.000 0.259 122 E C -0.534 176.162 176.600 0.159 0.000 0.932 122 E CA -0.688 55.793 56.400 0.134 0.000 0.809 122 E CB 0.819 30.541 29.700 0.037 0.000 1.341 122 E HN 0.486 nan 8.360 nan 0.000 0.405 123 R N 5.080 125.691 120.500 0.185 0.000 2.585 123 R HA 0.112 4.444 4.340 -0.014 0.000 0.275 123 R C -0.925 175.253 176.300 -0.202 0.000 1.018 123 R CA 0.471 56.433 56.100 -0.231 0.000 1.072 123 R CB 0.198 30.366 30.300 -0.219 0.000 0.953 123 R HN 0.594 nan 8.270 nan 0.000 0.419 124 L N 2.264 123.316 121.223 -0.284 0.000 2.298 124 L HA 0.376 4.708 4.340 -0.014 0.000 0.268 124 L C 1.849 178.618 176.870 -0.169 0.000 1.010 124 L CA -0.487 54.249 54.840 -0.174 0.000 0.812 124 L CB 1.435 43.412 42.059 -0.137 0.000 1.331 124 L HN 0.826 nan 8.230 nan 0.000 0.450 125 G N 0.082 108.813 108.800 -0.114 0.000 2.442 125 G HA2 -0.246 3.706 3.960 -0.014 0.000 0.219 125 G HA3 -0.246 3.706 3.960 -0.014 0.000 0.219 125 G C 0.933 175.778 174.900 -0.091 0.000 1.141 125 G CA 0.685 45.730 45.100 -0.093 0.000 0.763 125 G HN 0.789 nan 8.290 nan 0.000 0.554 126 N N 0.951 119.597 118.700 -0.089 0.000 2.485 126 N HA 0.124 4.856 4.740 -0.014 0.000 0.199 126 N C 1.588 177.040 175.510 -0.096 0.000 1.236 126 N CA 1.089 54.096 53.050 -0.072 0.000 0.852 126 N CB -0.335 38.123 38.487 -0.048 0.000 1.018 126 N HN 0.499 nan 8.380 nan 0.000 0.457 127 G N -0.037 108.675 108.800 -0.147 0.000 2.257 127 G HA2 -0.382 3.570 3.960 -0.014 0.000 0.267 127 G HA3 -0.382 3.570 3.960 -0.014 0.000 0.267 127 G C -0.065 174.653 174.900 -0.303 0.000 0.984 127 G CA 0.657 45.638 45.100 -0.199 0.000 0.626 127 G HN 0.645 nan 8.290 nan 0.000 0.540 128 E N -0.296 119.771 120.200 -0.222 0.000 2.349 128 E HA 0.580 4.922 4.350 -0.014 0.000 0.262 128 E C -0.469 175.963 176.600 -0.278 0.000 1.088 128 E CA -0.879 55.424 56.400 -0.161 0.000 0.899 128 E CB 0.399 30.071 29.700 -0.046 0.000 1.044 128 E HN 0.305 nan 8.360 nan 0.000 0.420 129 Y N 1.560 121.855 120.300 -0.007 0.000 2.387 129 Y HA 0.324 4.866 4.550 -0.014 0.000 0.330 129 Y C -0.167 175.729 175.900 -0.007 0.000 1.133 129 Y CA -0.958 57.137 58.100 -0.008 0.000 1.152 129 Y CB 1.155 39.615 38.460 0.000 0.000 1.215 129 Y HN 0.378 nan 8.280 nan 0.000 0.466 130 L N 3.562 124.866 121.223 0.134 0.000 2.272 130 L HA 0.616 4.947 4.340 -0.014 0.000 0.289 130 L C -1.127 175.803 176.870 0.099 0.000 1.032 130 L CA -0.563 54.321 54.840 0.073 0.000 0.810 130 L CB 0.670 42.717 42.059 -0.020 0.000 1.205 130 L HN 0.423 nan 8.230 nan 0.000 0.422 131 V N 5.556 125.534 119.914 0.107 0.000 2.398 131 V HA 0.510 4.622 4.120 -0.014 0.000 0.286 131 V C -0.028 176.124 176.094 0.096 0.000 1.026 131 V CA -0.753 61.606 62.300 0.097 0.000 0.868 131 V CB 1.418 33.303 31.823 0.103 0.000 0.982 131 V HN 0.705 nan 8.190 nan 0.000 0.443 132 K N 2.555 122.998 120.400 0.071 0.000 2.259 132 K HA 0.689 5.001 4.320 -0.014 0.000 0.249 132 K C 0.273 176.899 176.600 0.043 0.000 0.942 132 K CA -0.532 55.794 56.287 0.065 0.000 0.816 132 K CB 2.230 34.757 32.500 0.046 0.000 1.155 132 K HN 0.851 nan 8.250 nan 0.000 0.428 133 G N 0.622 109.386 108.800 -0.060 0.000 2.476 133 G HA2 0.471 4.423 3.960 -0.014 0.000 0.269 133 G HA3 0.471 4.423 3.960 -0.014 0.000 0.269 133 G C -0.877 173.872 174.900 -0.252 0.000 1.195 133 G CA -0.408 44.552 45.100 -0.233 0.000 0.843 133 G HN 0.292 nan 8.290 nan 0.000 0.545 134 V N 1.188 121.028 119.914 -0.123 0.000 2.577 134 V HA 0.410 4.522 4.120 -0.014 0.000 0.303 134 V C -1.469 174.688 176.094 0.106 0.000 1.042 134 V CA -0.702 61.572 62.300 -0.044 0.000 0.872 134 V CB 1.687 33.505 31.823 -0.009 0.000 0.998 134 V HN 0.738 nan 8.190 nan 0.000 0.423 135 Y N 5.152 125.390 120.300 -0.104 0.000 2.373 135 Y HA 0.508 5.050 4.550 -0.013 0.000 0.327 135 Y C 0.574 176.493 175.900 0.032 0.000 1.036 135 Y CA -0.566 57.543 58.100 0.015 0.000 1.265 135 Y CB 0.761 39.113 38.460 -0.179 0.000 1.108 135 Y HN 0.799 nan 8.280 nan 0.000 0.471 136 K N 0.853 121.049 120.400 -0.340 0.000 1.699 136 K HA -0.313 3.999 4.320 -0.014 0.000 0.127 136 K C 0.497 177.054 176.600 -0.072 0.000 1.157 136 K CA 2.081 58.236 56.287 -0.222 0.000 0.341 136 K CB -0.923 31.440 32.500 -0.228 0.000 0.645 136 K HN 0.831 nan 8.250 nan 0.000 0.848 137 D N 1.502 121.899 120.400 -0.006 0.000 2.328 137 D HA 0.050 4.682 4.640 -0.014 0.000 0.226 137 D C 0.297 176.628 176.300 0.052 0.000 1.066 137 D CA 0.185 54.199 54.000 0.023 0.000 0.861 137 D CB -0.067 40.755 40.800 0.035 0.000 0.912 137 D HN 0.162 nan 8.370 nan 0.000 0.521 138 L N 0.606 121.876 121.223 0.079 0.000 2.322 138 L HA 0.468 4.800 4.340 -0.014 0.000 0.279 138 L C -0.552 176.308 176.870 -0.016 0.000 1.036 138 L CA -0.527 54.358 54.840 0.076 0.000 0.807 138 L CB 1.700 43.857 42.059 0.164 0.000 1.226 138 L HN -0.176 nan 8.230 nan 0.000 0.433 139 E N 4.064 124.236 120.200 -0.047 0.000 2.195 139 E HA 0.510 4.852 4.350 -0.014 0.000 0.271 139 E C -1.267 175.240 176.600 -0.155 0.000 0.923 139 E CA -0.580 55.781 56.400 -0.064 0.000 0.790 139 E CB 2.104 31.843 29.700 0.066 0.000 1.155 139 E HN 0.522 nan 8.360 nan 0.000 0.402 140 I N 2.952 123.410 120.570 -0.186 0.000 2.390 140 I HA 0.248 4.409 4.170 -0.014 0.000 0.283 140 I C -0.221 175.901 176.117 0.008 0.000 1.016 140 I CA -0.346 60.804 61.300 -0.250 0.000 1.151 140 I CB 0.790 38.439 38.000 -0.585 0.000 1.293 140 I HN 0.384 nan 8.210 nan 0.000 0.458 141 H N 3.977 122.966 119.070 -0.135 0.000 2.496 141 H HA 0.855 5.402 4.556 -0.014 0.000 0.342 141 H C 0.368 175.504 175.328 -0.319 0.000 1.170 141 H CA -0.942 55.044 56.048 -0.102 0.000 1.274 141 H CB 2.099 31.871 29.762 0.016 0.000 1.538 141 H HN 0.763 nan 8.280 nan 0.000 0.542 142 G N 0.311 109.004 108.800 -0.178 0.000 2.313 142 G HA2 0.351 4.303 3.960 -0.014 0.000 0.296 142 G HA3 0.351 4.303 3.960 -0.014 0.000 0.296 142 G C -1.896 173.004 174.900 -0.001 0.000 1.356 142 G CA -0.768 44.145 45.100 -0.312 0.000 0.833 142 G HN 0.569 nan 8.290 nan 0.000 0.552 143 M N 0.149 119.765 119.600 0.026 0.000 2.562 143 M HA 0.491 4.963 4.480 -0.014 0.000 0.281 143 M C -0.715 175.631 176.300 0.077 0.000 1.195 143 M CA -0.930 54.457 55.300 0.144 0.000 0.888 143 M CB 2.097 34.879 32.600 0.304 0.000 1.731 143 M HN 0.853 nan 8.290 nan 0.000 0.493 144 K N 1.849 122.273 120.400 0.040 0.000 2.149 144 K HA 0.151 4.463 4.320 -0.014 0.000 0.245 144 K C -0.793 175.840 176.600 0.055 0.000 1.024 144 K CA -0.478 55.837 56.287 0.048 0.000 0.899 144 K CB 0.427 32.931 32.500 0.006 0.000 1.038 144 K HN 0.627 nan 8.250 nan 0.000 0.496 145 Y N 1.554 121.858 120.300 0.007 0.000 2.702 145 Y HA 0.004 4.545 4.550 -0.014 0.000 0.336 145 Y C -0.594 175.251 175.900 -0.092 0.000 1.235 145 Y CA 0.408 58.533 58.100 0.041 0.000 1.492 145 Y CB 0.528 39.045 38.460 0.095 0.000 1.308 145 Y HN 0.451 nan 8.280 nan 0.000 0.589 146 M N 4.917 124.013 119.600 -0.841 0.000 2.572 146 M HA 0.251 4.723 4.480 -0.014 0.000 0.299 146 M C -0.286 175.508 176.300 -0.844 0.000 1.205 146 M CA -0.841 53.961 55.300 -0.829 0.000 0.876 146 M CB 1.913 33.818 32.600 -1.159 0.000 1.728 146 M HN 0.773 nan 8.290 nan 0.000 0.458 147 S N 0.095 115.571 115.700 -0.373 0.000 2.600 147 S HA 0.173 4.635 4.470 -0.014 0.000 0.265 147 S C 1.218 175.941 174.600 0.206 0.000 1.325 147 S CA 0.178 58.344 58.200 -0.057 0.000 1.002 147 S CB 0.887 64.148 63.200 0.103 0.000 0.921 147 S HN 0.735 nan 8.310 nan 0.000 0.554 148 S N 1.531 117.353 115.700 0.203 0.000 2.383 148 S HA -0.143 4.319 4.470 -0.014 0.000 0.229 148 S C 2.061 176.807 174.600 0.244 0.000 1.030 148 S CA 1.417 59.758 58.200 0.235 0.000 1.002 148 S CB -1.216 62.042 63.200 0.096 0.000 0.829 148 S HN 0.987 nan 8.310 nan 0.000 0.467 149 A N -0.111 122.816 122.820 0.179 0.000 1.930 149 A HA -0.088 4.224 4.320 -0.014 0.000 0.217 149 A C 1.861 179.538 177.584 0.156 0.000 1.175 149 A CA 1.478 53.597 52.037 0.137 0.000 0.627 149 A CB -1.247 17.814 19.000 0.103 0.000 0.815 149 A HN 0.858 nan 8.150 nan 0.000 0.443 150 W N -0.317 120.970 121.300 -0.023 0.000 2.363 150 W HA -0.168 4.483 4.660 -0.014 0.000 0.296 150 W C 1.534 177.971 176.519 -0.137 0.000 1.212 150 W CA 1.771 59.043 57.345 -0.122 0.000 1.260 150 W CB -0.367 28.945 29.460 -0.247 0.000 1.131 150 W HN 0.294 nan 8.180 nan 0.000 0.530 151 F N 0.350 120.398 119.950 0.164 0.000 2.407 151 F HA -0.089 4.430 4.527 -0.013 0.000 0.299 151 F C 2.415 178.147 175.800 -0.113 0.000 1.097 151 F CA 1.767 59.763 58.000 -0.008 0.000 1.422 151 F CB -0.427 38.649 39.000 0.126 0.000 1.067 151 F HN -0.019 nan 8.300 nan 0.000 0.539 152 E N -0.052 120.201 120.200 0.087 0.000 2.318 152 E HA 0.000 4.342 4.350 -0.014 0.000 0.193 152 E C 1.952 178.509 176.600 -0.070 0.000 0.998 152 E CA 0.592 57.006 56.400 0.024 0.000 0.859 152 E CB 0.080 29.808 29.700 0.047 0.000 0.812 152 E HN 0.280 nan 8.360 nan 0.000 0.492 153 A N 0.502 123.225 122.820 -0.163 0.000 2.275 153 A HA 0.123 4.434 4.320 -0.014 0.000 0.212 153 A C 0.487 177.871 177.584 -0.333 0.000 1.201 153 A CA -0.107 51.804 52.037 -0.210 0.000 0.843 153 A CB 0.276 19.160 19.000 -0.194 0.000 0.873 153 A HN 0.102 nan 8.150 nan 0.000 0.492 154 N N 0.931 119.362 118.700 -0.448 0.000 2.703 154 N HA 0.116 4.848 4.740 -0.014 0.000 0.283 154 N C -1.293 174.039 175.510 -0.296 0.000 1.851 154 N CA -0.209 52.536 53.050 -0.508 0.000 0.826 154 N CB 0.799 38.657 38.487 -1.049 0.000 1.239 154 N HN 0.306 nan 8.380 nan 0.000 0.495 155 K N 1.281 121.587 120.400 -0.156 0.000 2.530 155 K HA -0.090 4.221 4.320 -0.014 0.000 0.280 155 K C 0.456 177.036 176.600 -0.034 0.000 1.004 155 K CA 0.475 56.726 56.287 -0.060 0.000 1.071 155 K CB 0.383 32.857 32.500 -0.043 0.000 0.876 155 K HN 0.225 nan 8.250 nan 0.000 0.487 156 E N 0.949 121.164 120.200 0.026 0.000 2.883 156 E HA -0.274 4.068 4.350 -0.014 0.000 0.271 156 E C 0.718 177.356 176.600 0.062 0.000 1.049 156 E CA 0.634 57.068 56.400 0.056 0.000 0.817 156 E CB -1.481 28.239 29.700 0.035 0.000 1.407 156 E HN 0.656 nan 8.360 nan 0.000 0.434 157 I N 0.054 120.649 120.570 0.041 0.000 2.335 157 I HA -0.229 3.933 4.170 -0.014 0.000 0.251 157 I C 2.108 178.313 176.117 0.147 0.000 1.129 157 I CA 1.428 62.736 61.300 0.013 0.000 1.402 157 I CB -0.091 37.804 38.000 -0.175 0.000 1.069 157 I HN 0.269 nan 8.210 nan 0.000 0.424 158 L N -0.276 121.125 121.223 0.296 0.000 2.027 158 L HA -0.202 4.129 4.340 -0.014 0.000 0.206 158 L C 2.469 179.550 176.870 0.352 0.000 1.074 158 L CA 1.424 56.524 54.840 0.432 0.000 0.745 158 L CB -0.691 41.637 42.059 0.447 0.000 0.898 158 L HN 0.111 nan 8.230 nan 0.000 0.433 159 K N -0.175 120.371 120.400 0.244 0.000 2.211 159 K HA -0.129 4.183 4.320 -0.014 0.000 0.203 159 K C 2.238 178.921 176.600 0.137 0.000 1.050 159 K CA 1.048 57.462 56.287 0.211 0.000 0.945 159 K CB 0.005 32.601 32.500 0.160 0.000 0.732 159 K HN 0.216 nan 8.250 nan 0.000 0.451 160 R N 0.195 120.740 120.500 0.075 0.000 2.090 160 R HA 0.014 4.345 4.340 -0.014 0.000 0.228 160 R C 2.069 178.331 176.300 -0.063 0.000 1.110 160 R CA 0.922 57.026 56.100 0.005 0.000 0.973 160 R CB -0.044 30.242 30.300 -0.023 0.000 0.869 160 R HN 0.113 nan 8.270 nan 0.000 0.440 161 L N -0.835 120.295 121.223 -0.155 0.000 2.202 161 L HA 0.112 4.443 4.340 -0.014 0.000 0.205 161 L C 0.007 176.523 176.870 -0.591 0.000 1.083 161 L CA 0.442 54.991 54.840 -0.485 0.000 0.790 161 L CB 0.209 41.756 42.059 -0.853 0.000 0.942 161 L HN 0.000 nan 8.230 nan 0.000 0.452 162 F N -0.020 120.030 119.950 0.166 0.000 2.427 162 F HA 0.468 4.987 4.527 -0.013 0.000 0.348 162 F C 0.286 176.297 175.800 0.351 0.000 1.125 162 F CA -0.628 57.537 58.000 0.275 0.000 0.989 162 F CB 1.116 40.311 39.000 0.325 0.000 1.165 162 F HN -0.189 nan 8.300 nan 0.000 0.442 163 R N 5.533 126.306 120.500 0.455 0.000 2.439 163 R HA 0.470 4.802 4.340 -0.014 0.000 0.310 163 R C -2.907 173.518 176.300 0.208 0.000 0.955 163 R CA -1.990 54.265 56.100 0.258 0.000 0.853 163 R CB 1.794 32.174 30.300 0.134 0.000 1.171 163 R HN 0.288 nan 8.270 nan 0.000 0.449 164 P HA 0.048 nan 4.420 nan 0.000 0.272 164 P C -0.378 176.775 177.300 -0.245 0.000 1.223 164 P CA -0.110 62.616 63.100 -0.623 0.000 0.784 164 P CB 1.327 32.286 31.700 -1.235 0.000 0.923 165 T N -1.583 112.848 114.554 -0.205 0.000 2.867 165 T HA 0.184 4.526 4.350 -0.014 0.000 0.286 165 T C 0.924 175.537 174.700 -0.145 0.000 1.022 165 T CA -0.189 61.854 62.100 -0.095 0.000 0.933 165 T CB 0.039 68.889 68.868 -0.030 0.000 1.280 165 T HN 0.134 nan 8.240 nan 0.000 0.566 166 D N 0.196 120.544 120.400 -0.088 0.000 2.218 166 D HA -0.034 4.598 4.640 -0.014 0.000 0.204 166 D C 0.602 176.842 176.300 -0.100 0.000 0.976 166 D CA 1.229 55.178 54.000 -0.085 0.000 0.853 166 D CB -0.118 40.657 40.800 -0.042 0.000 0.939 166 D HN 0.658 nan 8.370 nan 0.000 0.481 167 N N -0.430 118.219 118.700 -0.085 0.000 2.762 167 N HA 0.471 5.203 4.740 -0.014 0.000 0.252 167 N C -1.662 173.801 175.510 -0.077 0.000 1.269 167 N CA -0.253 52.764 53.050 -0.055 0.000 0.799 167 N CB 0.607 39.118 38.487 0.041 0.000 1.173 167 N HN -0.029 nan 8.380 nan 0.000 0.516 168 A N 2.632 125.349 122.820 -0.171 0.000 2.556 168 A HA 0.688 5.000 4.320 -0.014 0.000 0.294 168 A C -1.190 176.381 177.584 -0.021 0.000 1.091 168 A CA -0.546 51.395 52.037 -0.162 0.000 0.704 168 A CB 1.337 20.108 19.000 -0.381 0.000 1.300 168 A HN 0.443 nan 8.150 nan 0.000 0.406 169 I N 0.942 121.496 120.570 -0.026 0.000 2.474 169 I HA 0.407 4.569 4.170 -0.014 0.000 0.294 169 I C -1.189 174.729 176.117 -0.332 0.000 1.005 169 I CA -0.808 60.450 61.300 -0.070 0.000 1.113 169 I CB 1.896 39.835 38.000 -0.102 0.000 1.289 169 I HN 0.564 nan 8.210 nan 0.000 0.436 170 L N 7.269 128.091 121.223 -0.669 0.000 2.313 170 L HA 0.581 4.913 4.340 -0.014 0.000 0.283 170 L C -0.777 175.816 176.870 -0.462 0.000 1.013 170 L CA -0.195 54.110 54.840 -0.893 0.000 0.816 170 L CB 1.425 42.600 42.059 -1.474 0.000 1.236 170 L HN 0.636 nan 8.230 nan 0.000 0.419 171 M N 6.365 125.756 119.600 -0.348 0.000 2.181 171 M HA 0.615 5.087 4.480 -0.014 0.000 0.323 171 M C -2.000 174.221 176.300 -0.133 0.000 1.004 171 M CA -0.311 54.884 55.300 -0.175 0.000 0.941 171 M CB 0.938 33.483 32.600 -0.092 0.000 1.579 171 M HN 0.601 nan 8.290 nan 0.000 0.427 172 L N 2.907 124.100 121.223 -0.049 0.000 2.393 172 L HA 0.471 4.802 4.340 -0.014 0.000 0.260 172 L C -1.255 175.710 176.870 0.158 0.000 1.002 172 L CA -1.013 53.848 54.840 0.035 0.000 0.818 172 L CB 2.400 44.460 42.059 0.003 0.000 1.369 172 L HN 0.674 nan 8.230 nan 0.000 0.412 173 H N 1.593 120.748 119.070 0.142 0.000 2.697 173 H HA 0.571 5.119 4.556 -0.013 0.000 0.270 173 H C -1.101 174.370 175.328 0.238 0.000 1.188 173 H CA -0.131 56.052 56.048 0.225 0.000 1.322 173 H CB 0.754 30.650 29.762 0.224 0.000 1.405 173 H HN 0.455 nan 8.280 nan 0.000 0.502 174 Q N 2.169 122.013 119.800 0.073 0.000 2.435 174 Q HA 0.481 4.813 4.340 -0.014 0.000 0.282 174 Q C -0.750 175.384 176.000 0.222 0.000 1.020 174 Q CA -0.546 55.289 55.803 0.052 0.000 0.820 174 Q CB 2.105 30.863 28.738 0.033 0.000 1.436 174 Q HN 0.773 nan 8.270 nan 0.000 0.395 175 G N 0.627 109.591 108.800 0.273 0.000 2.325 175 G HA2 0.517 4.469 3.960 -0.014 0.000 0.298 175 G HA3 0.517 4.469 3.960 -0.014 0.000 0.298 175 G C -0.944 174.134 174.900 0.296 0.000 1.134 175 G CA -0.266 45.098 45.100 0.440 0.000 0.876 175 G HN 0.371 nan 8.290 nan 0.000 0.452 176 V N 3.903 123.968 119.914 0.251 0.000 2.407 176 V HA 0.219 4.331 4.120 -0.014 0.000 0.278 176 V C 1.732 177.761 176.094 -0.110 0.000 1.037 176 V CA -0.623 61.712 62.300 0.058 0.000 0.900 176 V CB 1.227 33.078 31.823 0.046 0.000 0.983 176 V HN 1.000 nan 8.190 nan 0.000 0.459 177 R N 3.773 124.039 120.500 -0.391 0.000 2.136 177 R HA -0.214 4.118 4.340 -0.014 0.000 0.242 177 R C 2.092 178.080 176.300 -0.520 0.000 1.131 177 R CA 2.584 58.115 56.100 -0.948 0.000 0.937 177 R CB -0.048 29.433 30.300 -1.364 0.000 0.863 177 R HN 0.888 nan 8.270 nan 0.000 0.435 178 E N -0.101 119.890 120.200 -0.349 0.000 2.209 178 E HA -0.154 4.187 4.350 -0.014 0.000 0.196 178 E C 2.059 178.539 176.600 -0.201 0.000 0.993 178 E CA 1.372 57.638 56.400 -0.222 0.000 0.819 178 E CB -0.361 29.258 29.700 -0.134 0.000 0.745 178 E HN 0.345 nan 8.360 nan 0.000 0.477 179 V N 2.161 121.940 119.914 -0.225 0.000 2.346 179 V HA -0.195 3.917 4.120 -0.014 0.000 0.244 179 V C 2.781 178.591 176.094 -0.473 0.000 1.037 179 V CA 1.818 63.874 62.300 -0.406 0.000 1.029 179 V CB -0.518 31.107 31.823 -0.329 0.000 0.663 179 V HN 0.419 nan 8.190 nan 0.000 0.454 180 S N -0.279 115.192 115.700 -0.382 0.000 2.402 180 S HA -0.221 4.241 4.470 -0.014 0.000 0.229 180 S C 1.843 176.234 174.600 -0.348 0.000 1.021 180 S CA 1.613 59.531 58.200 -0.471 0.000 0.974 180 S CB -0.398 62.413 63.200 -0.647 0.000 0.800 180 S HN 0.648 nan 8.310 nan 0.000 0.484 181 E N 1.495 121.537 120.200 -0.264 0.000 2.153 181 E HA 0.048 4.390 4.350 -0.014 0.000 0.194 181 E C 1.970 178.483 176.600 -0.146 0.000 0.988 181 E CA 0.835 57.128 56.400 -0.178 0.000 0.811 181 E CB -0.362 29.232 29.700 -0.177 0.000 0.746 181 E HN 0.733 nan 8.360 nan 0.000 0.466 182 A N 0.373 123.092 122.820 -0.168 0.000 2.248 182 A HA -0.044 4.268 4.320 -0.014 0.000 0.210 182 A C 1.186 178.716 177.584 -0.090 0.000 1.174 182 A CA 0.603 52.584 52.037 -0.095 0.000 0.750 182 A CB -0.083 18.888 19.000 -0.048 0.000 0.780 182 A HN 0.067 nan 8.150 nan 0.000 0.478 183 R N -2.005 118.413 120.500 -0.137 0.000 2.637 183 R HA 0.280 4.612 4.340 -0.014 0.000 0.446 183 R C 0.954 177.207 176.300 -0.079 0.000 1.024 183 R CA 0.332 56.373 56.100 -0.098 0.000 1.080 183 R CB 0.244 30.462 30.300 -0.138 0.000 1.421 183 R HN 0.507 nan 8.270 nan 0.000 0.593 184 G N 0.949 109.707 108.800 -0.070 0.000 2.186 184 G HA2 -0.302 3.650 3.960 -0.014 0.000 0.266 184 G HA3 -0.302 3.650 3.960 -0.014 0.000 0.266 184 G C 0.108 174.969 174.900 -0.065 0.000 0.982 184 G CA 0.609 45.681 45.100 -0.046 0.000 0.670 184 G HN 0.292 nan 8.290 nan 0.000 0.533 185 E N 0.440 120.549 120.200 -0.152 0.000 2.280 185 E HA 0.410 4.752 4.350 -0.014 0.000 0.264 185 E C 0.563 177.038 176.600 -0.208 0.000 1.064 185 E CA 0.050 56.298 56.400 -0.254 0.000 0.900 185 E CB 0.884 30.181 29.700 -0.672 0.000 1.123 185 E HN 0.506 nan 8.360 nan 0.000 0.418 186 D N -0.413 119.895 120.400 -0.153 0.000 2.540 186 D HA -0.028 4.604 4.640 -0.014 0.000 0.229 186 D C -0.196 176.071 176.300 -0.055 0.000 1.250 186 D CA -0.239 53.766 54.000 0.008 0.000 0.817 186 D CB -0.331 40.485 40.800 0.027 0.000 1.060 186 D HN 0.347 nan 8.370 nan 0.000 0.508 187 Y N 1.616 121.933 120.300 0.028 0.000 2.326 187 Y HA 0.606 5.147 4.550 -0.014 0.000 0.337 187 Y C -0.716 175.224 175.900 0.066 0.000 1.023 187 Y CA -1.730 56.323 58.100 -0.078 0.000 1.143 187 Y CB 0.392 38.844 38.460 -0.012 0.000 1.183 187 Y HN -0.059 nan 8.280 nan 0.000 0.485 188 F N 0.007 120.074 119.950 0.195 0.000 2.793 188 F HA 0.536 5.054 4.527 -0.014 0.000 0.316 188 F C -0.700 175.135 175.800 0.058 0.000 1.147 188 F CA -1.338 56.732 58.000 0.117 0.000 0.930 188 F CB 1.199 40.193 39.000 -0.009 0.000 1.277 188 F HN 0.267 nan 8.300 nan 0.000 0.443 189 E N 1.447 121.760 120.200 0.189 0.000 2.465 189 E HA 0.385 4.727 4.350 -0.014 0.000 0.209 189 E C 0.045 176.574 176.600 -0.119 0.000 0.951 189 E CA 0.725 57.132 56.400 0.011 0.000 0.997 189 E CB 1.116 30.782 29.700 -0.056 0.000 1.025 189 E HN 0.631 nan 8.360 nan 0.000 0.500 190 I N -3.990 116.536 120.570 -0.073 0.000 3.354 190 I HA 0.832 4.994 4.170 -0.014 0.000 0.316 190 I C -0.063 175.974 176.117 -0.134 0.000 1.182 190 I CA -1.603 59.576 61.300 -0.202 0.000 0.942 190 I CB 1.919 39.660 38.000 -0.432 0.000 1.299 190 I HN -0.110 nan 8.210 nan 0.000 0.473 191 G N 0.614 109.296 108.800 -0.197 0.000 2.537 191 G HA2 0.543 4.495 3.960 -0.014 0.000 0.308 191 G HA3 0.543 4.495 3.960 -0.014 0.000 0.308 191 G C 0.108 174.842 174.900 -0.276 0.000 1.237 191 G CA -0.941 44.008 45.100 -0.251 0.000 0.968 191 G HN 0.759 nan 8.290 nan 0.000 0.481 192 L N 0.663 121.694 121.223 -0.320 0.000 2.127 192 L HA -0.065 4.267 4.340 -0.014 0.000 0.211 192 L C 2.909 179.384 176.870 -0.660 0.000 1.089 192 L CA 1.476 55.993 54.840 -0.538 0.000 0.757 192 L CB -0.185 41.614 42.059 -0.434 0.000 0.899 192 L HN 0.714 nan 8.230 nan 0.000 0.434 193 G N -0.985 107.651 108.800 -0.274 0.000 2.471 193 G HA2 -0.210 3.742 3.960 -0.014 0.000 0.219 193 G HA3 -0.210 3.742 3.960 -0.014 0.000 0.219 193 G C 1.135 176.003 174.900 -0.054 0.000 1.125 193 G CA 0.509 45.565 45.100 -0.075 0.000 0.775 193 G HN 0.337 nan 8.290 nan 0.000 0.548 194 D N 0.191 120.518 120.400 -0.122 0.000 2.277 194 D HA 0.023 4.655 4.640 -0.014 0.000 0.208 194 D C 1.211 177.511 176.300 -0.000 0.000 0.962 194 D CA 0.109 54.086 54.000 -0.039 0.000 0.865 194 D CB 0.204 40.961 40.800 -0.071 0.000 0.939 194 D HN 0.249 nan 8.370 nan 0.000 0.510 195 L N 3.114 124.250 121.223 -0.146 0.000 2.453 195 L HA 0.137 4.469 4.340 -0.014 0.000 0.272 195 L C -1.973 175.064 176.870 0.278 0.000 1.182 195 L CA -1.418 53.398 54.840 -0.039 0.000 0.858 195 L CB 0.278 42.069 42.059 -0.447 0.000 1.120 195 L HN -0.182 nan 8.230 nan 0.000 0.474 196 P HA 0.124 nan 4.420 nan 0.000 0.275 196 P C -0.839 176.828 177.300 0.611 0.000 1.227 196 P CA -0.395 62.994 63.100 0.482 0.000 0.781 196 P CB 0.871 32.892 31.700 0.535 0.000 0.906 197 E N 0.728 121.156 120.200 0.381 0.000 2.371 197 E HA 0.379 4.721 4.350 -0.014 0.000 0.257 197 E C 1.028 177.717 176.600 0.149 0.000 1.134 197 E CA -0.196 56.346 56.400 0.236 0.000 0.919 197 E CB 0.122 29.827 29.700 0.009 0.000 1.025 197 E HN 0.766 nan 8.360 nan 0.000 0.438 198 G N 0.477 109.318 108.800 0.069 0.000 2.213 198 G HA2 -0.263 3.689 3.960 -0.014 0.000 0.226 198 G HA3 -0.263 3.689 3.960 -0.014 0.000 0.226 198 G C -0.304 174.451 174.900 -0.243 0.000 0.992 198 G CA -0.330 44.706 45.100 -0.106 0.000 0.632 198 G HN 0.445 nan 8.290 nan 0.000 0.511 199 Y N 0.376 120.648 120.300 -0.045 0.000 2.336 199 Y HA 0.517 5.059 4.550 -0.014 0.000 0.331 199 Y C 1.943 177.672 175.900 -0.285 0.000 1.211 199 Y CA -0.044 57.866 58.100 -0.318 0.000 1.346 199 Y CB 0.796 38.786 38.460 -0.783 0.000 1.271 199 Y HN 0.019 nan 8.280 nan 0.000 0.538 200 L N 2.601 123.679 121.223 -0.241 0.000 2.554 200 L HA 0.027 4.359 4.340 -0.014 0.000 0.226 200 L C -0.716 176.090 176.870 -0.107 0.000 1.137 200 L CA 0.434 55.028 54.840 -0.410 0.000 0.863 200 L CB -0.065 41.301 42.059 -1.155 0.000 0.985 200 L HN 0.606 nan 8.230 nan 0.000 0.451 201 Y N -1.159 119.037 120.300 -0.173 0.000 2.393 201 Y HA 0.284 4.826 4.550 -0.013 0.000 0.320 201 Y C -1.593 174.176 175.900 -0.219 0.000 1.241 201 Y CA -1.212 56.912 58.100 0.039 0.000 1.122 201 Y CB 0.931 39.593 38.460 0.336 0.000 1.322 201 Y HN -0.122 nan 8.280 nan 0.000 0.441 202 Y N 4.721 124.801 120.300 -0.367 0.000 2.587 202 Y HA 0.678 5.220 4.550 -0.013 0.000 0.328 202 Y C 0.202 175.817 175.900 -0.475 0.000 0.980 202 Y CA -0.730 57.173 58.100 -0.328 0.000 1.272 202 Y CB 1.327 39.635 38.460 -0.253 0.000 1.094 202 Y HN 0.713 nan 8.280 nan 0.000 0.503 203 A N 5.904 128.606 122.820 -0.197 0.000 2.415 203 A HA 0.616 4.928 4.320 -0.014 0.000 0.309 203 A C -0.382 177.169 177.584 -0.055 0.000 1.356 203 A CA -0.336 51.575 52.037 -0.210 0.000 0.998 203 A CB -0.341 18.477 19.000 -0.304 0.000 1.145 203 A HN 0.802 nan 8.150 nan 0.000 0.545 204 L N 1.933 123.184 121.223 0.046 0.000 2.335 204 L HA 0.913 5.244 4.340 -0.014 0.000 0.268 204 L C 0.748 177.741 176.870 0.205 0.000 1.016 204 L CA -0.785 54.019 54.840 -0.060 0.000 0.805 204 L CB 1.979 43.638 42.059 -0.666 0.000 1.311 204 L HN 0.713 nan 8.230 nan 0.000 0.456 205 G N -2.058 106.891 108.800 0.248 0.000 2.677 205 G HA2 0.513 4.465 3.960 -0.014 0.000 0.291 205 G HA3 0.513 4.465 3.960 -0.014 0.000 0.291 205 G C -0.887 174.144 174.900 0.220 0.000 1.435 205 G CA 0.113 45.455 45.100 0.404 0.000 0.826 205 G HN 0.792 nan 8.290 nan 0.000 0.491 206 H N -1.073 117.972 119.070 -0.042 0.000 4.573 206 H HA -0.166 4.382 4.556 -0.013 0.000 0.100 206 H C -0.036 175.211 175.328 -0.135 0.000 0.624 206 H CA 0.586 56.436 56.048 -0.330 0.000 0.964 206 H CB -1.471 27.981 29.762 -0.515 0.000 0.408 206 H HN 0.486 nan 8.280 nan 0.000 0.795 207 I N 3.015 123.423 120.570 -0.271 0.000 2.371 207 I HA 0.108 4.270 4.170 -0.014 0.000 0.290 207 I C 1.295 177.339 176.117 -0.122 0.000 1.028 207 I CA 0.074 61.104 61.300 -0.451 0.000 1.345 207 I CB 0.879 38.350 38.000 -0.881 0.000 1.407 207 I HN 0.464 nan 8.210 nan 0.000 0.501 208 H N 4.797 123.673 119.070 -0.323 0.000 2.502 208 H HA 0.059 4.607 4.556 -0.014 0.000 0.283 208 H C 0.113 175.378 175.328 -0.106 0.000 1.015 208 H CA 0.428 56.334 56.048 -0.236 0.000 1.298 208 H CB 0.320 29.859 29.762 -0.372 0.000 1.411 208 H HN 0.440 nan 8.280 nan 0.000 0.556 209 K N 2.588 123.002 120.400 0.023 0.000 2.253 209 K HA 0.134 4.445 4.320 -0.014 0.000 0.277 209 K C 0.004 176.641 176.600 0.062 0.000 1.053 209 K CA -0.554 55.741 56.287 0.014 0.000 0.892 209 K CB 1.537 34.027 32.500 -0.016 0.000 1.102 209 K HN 0.302 nan 8.250 nan 0.000 0.469 210 R N 1.926 122.480 120.500 0.090 0.000 2.740 210 R HA -0.047 4.285 4.340 -0.014 0.000 0.263 210 R C -0.893 175.566 176.300 0.264 0.000 0.997 210 R CA 0.351 56.568 56.100 0.194 0.000 1.108 210 R CB 0.176 30.559 30.300 0.138 0.000 0.969 210 R HN 0.620 nan 8.270 nan 0.000 0.431 211 Y N -0.566 119.830 120.300 0.159 0.000 2.474 211 Y HA 0.231 4.772 4.550 -0.015 0.000 0.326 211 Y C -1.565 174.399 175.900 0.105 0.000 1.160 211 Y CA -0.863 57.307 58.100 0.117 0.000 1.056 211 Y CB 2.183 40.724 38.460 0.134 0.000 1.330 211 Y HN 0.909 nan 8.280 nan 0.000 0.447 212 E N 3.869 123.917 120.200 -0.252 0.000 2.224 212 E HA 0.592 4.933 4.350 -0.014 0.000 0.265 212 E C -1.439 174.986 176.600 -0.292 0.000 0.878 212 E CA -0.329 55.957 56.400 -0.190 0.000 0.759 212 E CB 2.092 31.710 29.700 -0.136 0.000 1.164 212 E HN 0.741 nan 8.360 nan 0.000 0.414 213 T N 1.543 116.026 114.554 -0.118 0.000 2.572 213 T HA 0.652 4.994 4.350 -0.014 0.000 0.274 213 T C -1.305 173.374 174.700 -0.034 0.000 0.949 213 T CA 0.094 62.151 62.100 -0.072 0.000 1.126 213 T CB 1.151 70.053 68.868 0.057 0.000 1.478 213 T HN 0.567 nan 8.240 nan 0.000 0.492 214 S N -0.158 115.539 115.700 -0.005 0.000 2.625 214 S HA 0.761 5.223 4.470 -0.014 0.000 0.271 214 S C -2.009 172.623 174.600 0.053 0.000 1.161 214 S CA -0.755 57.451 58.200 0.010 0.000 0.820 214 S CB 1.858 65.065 63.200 0.013 0.000 1.137 214 S HN 1.019 nan 8.310 nan 0.000 0.470 215 Y N 1.099 121.311 120.300 -0.147 0.000 2.376 215 Y HA 0.451 4.993 4.550 -0.014 0.000 0.321 215 Y C 0.089 175.917 175.900 -0.119 0.000 1.189 215 Y CA 0.289 58.269 58.100 -0.201 0.000 1.069 215 Y CB 1.466 39.675 38.460 -0.418 0.000 1.292 215 Y HN 2.022 nan 8.280 nan 0.000 0.430 216 S N 2.807 118.154 115.700 -0.589 0.000 3.559 216 S HA -0.121 4.341 4.470 -0.014 0.000 0.369 216 S C 1.033 175.545 174.600 -0.147 0.000 0.987 216 S CA 1.697 59.639 58.200 -0.429 0.000 1.187 216 S CB -2.188 60.696 63.200 -0.527 0.000 0.914 216 S HN 2.732 nan 8.310 nan 0.000 0.480 217 G N -1.432 107.315 108.800 -0.088 0.000 2.155 217 G HA2 -0.200 3.752 3.960 -0.014 0.000 0.257 217 G HA3 -0.200 3.752 3.960 -0.014 0.000 0.257 217 G C 0.186 175.106 174.900 0.033 0.000 0.983 217 G CA 0.407 45.493 45.100 -0.023 0.000 0.676 217 G HN 1.753 nan 8.290 nan 0.000 0.528 218 S N 0.200 115.950 115.700 0.083 0.000 2.599 218 S HA 0.726 5.188 4.470 -0.014 0.000 0.287 218 S C -2.843 171.851 174.600 0.155 0.000 1.105 218 S CA -1.171 57.123 58.200 0.156 0.000 0.899 218 S CB 2.822 66.169 63.200 0.244 0.000 1.100 218 S HN 0.076 nan 8.310 nan 0.000 0.482 219 P HA 0.268 nan 4.420 nan 0.000 0.271 219 P C -1.343 175.893 177.300 -0.106 0.000 1.216 219 P CA -0.295 62.821 63.100 0.025 0.000 0.776 219 P CB 0.427 32.182 31.700 0.092 0.000 0.881 220 V N 4.416 124.249 119.914 -0.135 0.000 2.376 220 V HA 0.312 4.424 4.120 -0.014 0.000 0.287 220 V C -0.107 175.863 176.094 -0.207 0.000 1.015 220 V CA -0.465 61.726 62.300 -0.180 0.000 0.834 220 V CB 1.781 33.512 31.823 -0.153 0.000 1.001 220 V HN 0.222 nan 8.190 nan 0.000 0.428 221 V N 5.117 124.856 119.914 -0.292 0.000 2.656 221 V HA 0.499 4.611 4.120 -0.014 0.000 0.307 221 V C -1.224 174.813 176.094 -0.096 0.000 1.051 221 V CA -0.857 61.333 62.300 -0.184 0.000 0.893 221 V CB 2.171 33.837 31.823 -0.261 0.000 0.999 221 V HN 0.739 nan 8.190 nan 0.000 0.426 222 Y N 5.721 126.067 120.300 0.077 0.000 2.356 222 Y HA 0.373 4.915 4.550 -0.013 0.000 0.334 222 Y C -1.456 174.514 175.900 0.117 0.000 0.958 222 Y CA -1.896 56.273 58.100 0.115 0.000 1.196 222 Y CB 2.340 40.881 38.460 0.136 0.000 1.137 222 Y HN 0.480 nan 8.280 nan 0.000 0.485 223 P HA 0.047 nan 4.420 nan 0.000 0.229 223 P C 0.586 178.060 177.300 0.290 0.000 1.160 223 P CA 1.290 64.578 63.100 0.313 0.000 0.777 223 P CB 0.618 32.369 31.700 0.084 0.000 0.814 224 G N 0.637 109.571 108.800 0.224 0.000 2.814 224 G HA2 -0.126 3.826 3.960 -0.014 0.000 0.677 224 G HA3 -0.126 3.826 3.960 -0.014 0.000 0.677 224 G C -0.131 174.779 174.900 0.018 0.000 1.429 224 G CA -0.240 44.930 45.100 0.118 0.000 0.868 224 G HN 0.462 nan 8.290 nan 0.000 0.553 225 S N -0.769 114.840 115.700 -0.151 0.000 2.600 225 S HA 0.528 4.990 4.470 -0.014 0.000 0.265 225 S C 1.684 176.224 174.600 -0.099 0.000 1.325 225 S CA 0.039 58.095 58.200 -0.241 0.000 1.002 225 S CB 1.347 64.258 63.200 -0.481 0.000 0.921 225 S HN 0.995 nan 8.310 nan 0.000 0.554 226 L N -0.321 120.846 121.223 -0.093 0.000 2.270 226 L HA 0.248 4.579 4.340 -0.014 0.000 0.210 226 L C 1.017 177.757 176.870 -0.216 0.000 1.104 226 L CA 0.763 55.555 54.840 -0.078 0.000 0.804 226 L CB -0.175 41.863 42.059 -0.036 0.000 0.937 226 L HN 0.628 nan 8.230 nan 0.000 0.450 227 E N 0.367 120.330 120.200 -0.395 0.000 2.207 227 E HA 0.322 4.664 4.350 -0.014 0.000 0.270 227 E C -0.507 175.806 176.600 -0.479 0.000 0.927 227 E CA -0.669 55.350 56.400 -0.635 0.000 0.799 227 E CB 1.591 30.426 29.700 -1.442 0.000 1.172 227 E HN 0.064 nan 8.360 nan 0.000 0.404 228 R N 1.579 121.726 120.500 -0.588 0.000 2.538 228 R HA -0.056 4.275 4.340 -0.014 0.000 0.282 228 R C 1.108 177.188 176.300 -0.367 0.000 1.009 228 R CA 0.217 55.934 56.100 -0.638 0.000 1.063 228 R CB 0.888 30.383 30.300 -1.341 0.000 0.945 228 R HN 0.638 nan 8.270 nan 0.000 0.414 229 W N 3.577 124.738 121.300 -0.231 0.000 2.481 229 W HA -0.105 4.546 4.660 -0.015 0.000 0.293 229 W C -0.232 176.360 176.519 0.122 0.000 1.201 229 W CA 1.387 58.755 57.345 0.038 0.000 1.328 229 W CB 0.424 30.009 29.460 0.208 0.000 1.112 229 W HN 0.714 nan 8.180 nan 0.000 0.546 230 D N -3.417 117.065 120.400 0.137 0.000 2.851 230 D HA 0.089 4.721 4.640 -0.014 0.000 0.339 230 D C 0.013 176.460 176.300 0.246 0.000 1.347 230 D CA -0.702 53.396 54.000 0.163 0.000 0.888 230 D CB -0.358 40.522 40.800 0.133 0.000 1.431 230 D HN -0.172 nan 8.370 nan 0.000 0.509 231 F N 0.121 120.366 119.950 0.492 0.000 2.661 231 F HA 0.256 4.774 4.527 -0.014 0.000 0.298 231 F C 2.421 178.475 175.800 0.424 0.000 1.137 231 F CA 0.901 59.181 58.000 0.466 0.000 1.454 231 F CB 0.104 39.285 39.000 0.303 0.000 1.103 231 F HN 0.544 nan 8.300 nan 0.000 0.577 232 G N -1.270 107.788 108.800 0.430 0.000 2.534 232 G HA2 -0.200 3.752 3.960 -0.014 0.000 0.217 232 G HA3 -0.200 3.752 3.960 -0.014 0.000 0.217 232 G C 0.787 175.743 174.900 0.093 0.000 1.128 232 G CA 0.433 45.724 45.100 0.319 0.000 0.784 232 G HN 0.178 nan 8.290 nan 0.000 0.542 233 D N 0.116 120.581 120.400 0.109 0.000 2.889 233 D HA 0.145 4.777 4.640 -0.014 0.000 0.243 233 D C 0.200 176.444 176.300 -0.093 0.000 1.270 233 D CA -1.074 52.886 54.000 -0.067 0.000 0.838 233 D CB -0.630 40.177 40.800 0.013 0.000 1.040 233 D HN 0.404 nan 8.370 nan 0.000 0.480 234 Y N -1.175 119.220 120.300 0.159 0.000 2.457 234 Y HA 0.218 4.761 4.550 -0.011 0.000 0.341 234 Y C 1.551 177.506 175.900 0.091 0.000 1.240 234 Y CA -0.623 57.585 58.100 0.181 0.000 1.437 234 Y CB 0.509 39.085 38.460 0.194 0.000 1.328 234 Y HN -0.043 nan 8.280 nan 0.000 0.588 235 E N 0.794 121.185 120.200 0.319 0.000 2.112 235 E HA 0.118 4.460 4.350 -0.014 0.000 0.190 235 E C -0.803 175.967 176.600 0.282 0.000 0.979 235 E CA 0.794 57.324 56.400 0.217 0.000 0.814 235 E CB 0.340 30.145 29.700 0.175 0.000 0.762 235 E HN 0.538 nan 8.360 nan 0.000 0.460 236 V N 0.682 120.731 119.914 0.224 0.000 2.851 236 V HA 0.338 4.450 4.120 -0.014 0.000 0.307 236 V C -0.796 174.989 176.094 -0.516 0.000 1.129 236 V CA -0.908 61.280 62.300 -0.186 0.000 0.932 236 V CB 1.861 33.380 31.823 -0.506 0.000 1.024 236 V HN 0.071 nan 8.190 nan 0.000 0.426 237 R N 2.696 122.679 120.500 -0.862 0.000 2.387 237 R HA 0.614 4.946 4.340 -0.014 0.000 0.314 237 R C -1.861 174.060 176.300 -0.631 0.000 0.958 237 R CA -0.470 55.093 56.100 -0.895 0.000 0.846 237 R CB 1.166 30.750 30.300 -1.195 0.000 1.147 237 R HN 0.746 nan 8.270 nan 0.000 0.447 238 Y N 1.985 122.149 120.300 -0.225 0.000 2.341 238 Y HA 0.277 4.815 4.550 -0.020 0.000 0.337 238 Y C -0.038 175.924 175.900 0.103 0.000 1.014 238 Y CA -0.613 57.422 58.100 -0.108 0.000 1.111 238 Y CB 2.071 40.306 38.460 -0.375 0.000 1.194 238 Y HN 0.552 nan 8.280 nan 0.000 0.462 239 E N 4.027 124.514 120.200 0.477 0.000 2.224 239 E HA 0.108 4.450 4.350 -0.014 0.000 0.265 239 E C -1.565 175.359 176.600 0.540 0.000 0.878 239 E CA -0.782 55.881 56.400 0.438 0.000 0.759 239 E CB 1.161 30.988 29.700 0.212 0.000 1.164 239 E HN 0.743 nan 8.360 nan 0.000 0.414 240 W N 6.468 127.892 121.300 0.206 0.000 2.356 240 W HA 0.067 4.739 4.660 0.020 0.000 0.311 240 W C -0.189 176.263 176.519 -0.112 0.000 1.328 240 W CA -0.166 57.041 57.345 -0.232 0.000 1.251 240 W CB 0.853 30.149 29.460 -0.274 0.000 1.280 240 W HN 0.740 nan 8.180 nan 0.000 0.524 241 D N 2.877 122.854 120.400 -0.706 0.000 2.369 241 D HA 0.170 4.802 4.640 -0.014 0.000 0.211 241 D C 1.422 177.267 176.300 -0.759 0.000 1.077 241 D CA 0.533 54.210 54.000 -0.539 0.000 0.842 241 D CB 0.356 40.955 40.800 -0.336 0.000 0.947 241 D HN 0.670 nan 8.370 nan 0.000 0.509 242 G N 0.279 108.150 108.800 -1.549 0.000 2.278 242 G HA2 -0.234 3.718 3.960 -0.014 0.000 0.210 242 G HA3 -0.234 3.718 3.960 -0.014 0.000 0.210 242 G C 0.839 175.185 174.900 -0.923 0.000 1.000 242 G CA 0.215 44.740 45.100 -0.958 0.000 0.635 242 G HN 0.392 nan 8.290 nan 0.000 0.495 243 I N -0.673 119.195 120.570 -1.169 0.000 4.866 243 I HA 0.384 4.546 4.170 -0.014 0.000 0.325 243 I C 0.482 176.176 176.117 -0.705 0.000 1.240 243 I CA 0.298 61.201 61.300 -0.662 0.000 1.355 243 I CB 1.118 38.928 38.000 -0.317 0.000 1.395 243 I HN 0.096 nan 8.210 nan 0.000 0.479 244 K N 0.719 120.590 120.400 -0.881 0.000 2.466 244 K HA 0.533 4.845 4.320 -0.014 0.000 0.260 244 K C -1.676 174.680 176.600 -0.406 0.000 1.011 244 K CA -0.599 55.431 56.287 -0.428 0.000 0.871 244 K CB 2.295 34.694 32.500 -0.170 0.000 1.404 244 K HN -0.202 nan 8.250 nan 0.000 0.450 245 F N 2.202 122.205 119.950 0.087 0.000 2.405 245 F HA 0.312 4.832 4.527 -0.011 0.000 0.355 245 F C 0.461 176.343 175.800 0.137 0.000 1.121 245 F CA -0.452 57.657 58.000 0.182 0.000 1.112 245 F CB 1.427 40.529 39.000 0.169 0.000 1.126 245 F HN 0.292 nan 8.300 nan 0.000 0.481 246 K N 4.372 124.944 120.400 0.288 0.000 2.298 246 K HA 0.206 4.518 4.320 -0.014 0.000 0.280 246 K C -0.568 176.146 176.600 0.190 0.000 1.032 246 K CA -0.294 56.099 56.287 0.175 0.000 0.958 246 K CB 0.643 33.202 32.500 0.098 0.000 0.978 246 K HN 0.638 nan 8.250 nan 0.000 0.472 247 E N 3.845 124.105 120.200 0.099 0.000 2.191 247 E HA 0.327 4.669 4.350 -0.014 0.000 0.274 247 E C -0.658 175.816 176.600 -0.210 0.000 0.948 247 E CA -0.961 55.371 56.400 -0.114 0.000 0.802 247 E CB 1.867 31.478 29.700 -0.149 0.000 1.137 247 E HN 0.312 nan 8.360 nan 0.000 0.397 248 R N 2.699 122.963 120.500 -0.394 0.000 2.502 248 R HA 0.255 4.587 4.340 -0.014 0.000 0.298 248 R C -1.379 174.777 176.300 -0.240 0.000 1.018 248 R CA -0.661 55.323 56.100 -0.194 0.000 0.899 248 R CB 1.009 31.252 30.300 -0.095 0.000 1.181 248 R HN 0.529 nan 8.270 nan 0.000 0.444 249 Y N 0.181 120.549 120.300 0.113 0.000 2.301 249 Y HA 0.446 4.988 4.550 -0.014 0.000 0.325 249 Y C 1.449 177.481 175.900 0.220 0.000 1.203 249 Y CA -0.036 58.154 58.100 0.151 0.000 1.255 249 Y CB 1.053 39.555 38.460 0.071 0.000 1.232 249 Y HN 0.639 nan 8.280 nan 0.000 0.501 250 G N 0.647 109.630 108.800 0.304 0.000 2.543 250 G HA2 0.498 4.450 3.960 -0.014 0.000 0.267 250 G HA3 0.498 4.450 3.960 -0.014 0.000 0.267 250 G C -0.610 174.287 174.900 -0.006 0.000 1.406 250 G CA -0.604 44.477 45.100 -0.032 0.000 1.048 250 G HN 0.695 nan 8.290 nan 0.000 0.548 251 V N -1.256 118.602 119.914 -0.093 0.000 2.743 251 V HA 0.457 4.569 4.120 -0.014 0.000 0.301 251 V C 0.002 176.055 176.094 -0.070 0.000 1.057 251 V CA -1.466 60.782 62.300 -0.087 0.000 1.006 251 V CB 1.199 32.956 31.823 -0.110 0.000 1.024 251 V HN 0.541 nan 8.190 nan 0.000 0.473 252 N N 2.472 121.124 118.700 -0.080 0.000 2.354 252 N HA 0.295 5.027 4.740 -0.014 0.000 0.246 252 N C -0.401 175.154 175.510 0.075 0.000 1.285 252 N CA -0.243 52.825 53.050 0.029 0.000 0.925 252 N CB 0.404 38.983 38.487 0.153 0.000 1.174 252 N HN 0.683 nan 8.380 nan 0.000 0.478 253 K N 0.204 120.697 120.400 0.154 0.000 2.259 253 K HA 0.706 5.018 4.320 -0.014 0.000 0.252 253 K C 0.242 176.970 176.600 0.212 0.000 0.936 253 K CA -0.763 55.604 56.287 0.133 0.000 0.810 253 K CB 2.051 34.538 32.500 -0.023 0.000 1.143 253 K HN 0.794 nan 8.250 nan 0.000 0.427 254 G N 1.447 110.377 108.800 0.217 0.000 2.512 254 G HA2 0.357 4.309 3.960 -0.014 0.000 0.181 254 G HA3 0.357 4.309 3.960 -0.014 0.000 0.181 254 G C -1.696 173.328 174.900 0.207 0.000 1.173 254 G CA -0.574 44.552 45.100 0.044 0.000 0.988 254 G HN 0.523 nan 8.290 nan 0.000 0.485 255 F N -2.175 117.646 119.950 -0.216 0.000 3.016 255 F HA 0.870 5.389 4.527 -0.013 0.000 0.324 255 F C -1.975 173.713 175.800 -0.186 0.000 1.196 255 F CA -1.937 56.029 58.000 -0.057 0.000 0.929 255 F CB 1.082 40.084 39.000 0.003 0.000 1.440 255 F HN 0.517 nan 8.300 nan 0.000 0.505 256 Y N 1.443 121.780 120.300 0.062 0.000 2.446 256 Y HA 0.690 5.231 4.550 -0.014 0.000 0.345 256 Y C -0.384 175.478 175.900 -0.063 0.000 0.984 256 Y CA -1.074 56.984 58.100 -0.069 0.000 1.058 256 Y CB 2.002 40.527 38.460 0.107 0.000 1.220 256 Y HN 0.415 nan 8.280 nan 0.000 0.455 257 I N 3.781 124.309 120.570 -0.070 0.000 2.354 257 I HA 0.411 4.573 4.170 -0.014 0.000 0.292 257 I C -1.063 174.891 176.117 -0.273 0.000 0.989 257 I CA -0.945 60.258 61.300 -0.161 0.000 1.188 257 I CB 1.336 39.227 38.000 -0.181 0.000 1.342 257 I HN 0.240 nan 8.210 nan 0.000 0.457 258 V N 5.880 125.422 119.914 -0.620 0.000 2.384 258 V HA 0.387 4.498 4.120 -0.014 0.000 0.287 258 V C -0.255 175.407 176.094 -0.720 0.000 1.020 258 V CA -0.599 61.223 62.300 -0.796 0.000 0.850 258 V CB 1.642 32.518 31.823 -1.579 0.000 0.987 258 V HN 0.724 nan 8.190 nan 0.000 0.436 259 E N 3.244 123.192 120.200 -0.420 0.000 2.224 259 E HA 0.410 4.752 4.350 -0.014 0.000 0.265 259 E C -0.824 175.622 176.600 -0.257 0.000 0.878 259 E CA -0.509 55.698 56.400 -0.323 0.000 0.759 259 E CB 1.167 30.745 29.700 -0.204 0.000 1.164 259 E HN 0.740 nan 8.360 nan 0.000 0.414 260 D N 4.030 124.246 120.400 -0.307 0.000 2.772 260 D HA -0.247 4.385 4.640 -0.014 0.000 0.233 260 D C -0.283 175.997 176.300 -0.035 0.000 1.143 260 D CA 1.383 55.278 54.000 -0.176 0.000 0.700 260 D CB -1.614 39.170 40.800 -0.028 0.000 1.076 260 D HN 0.713 nan 8.370 nan 0.000 0.430 261 F N -2.536 117.412 119.950 -0.004 0.000 3.006 261 F HA -0.307 4.212 4.527 -0.014 0.000 0.289 261 F C 1.103 176.943 175.800 0.067 0.000 0.772 261 F CA 1.334 59.358 58.000 0.041 0.000 1.162 261 F CB -1.274 37.812 39.000 0.144 0.000 1.382 261 F HN 0.106 nan 8.300 nan 0.000 0.406 262 K N 2.625 123.069 120.400 0.073 0.000 2.316 262 K HA 0.333 4.644 4.320 -0.014 0.000 0.267 262 K C -2.503 174.108 176.600 0.019 0.000 1.025 262 K CA -1.901 54.435 56.287 0.081 0.000 0.896 262 K CB 1.307 33.832 32.500 0.042 0.000 1.124 262 K HN -0.180 nan 8.250 nan 0.000 0.451 263 P HA 0.152 nan 4.420 nan 0.000 0.280 263 P C -1.218 176.206 177.300 0.207 0.000 1.244 263 P CA -0.410 62.767 63.100 0.129 0.000 0.784 263 P CB 1.008 32.811 31.700 0.173 0.000 0.913 264 R N 3.745 124.363 120.500 0.195 0.000 2.439 264 R HA 0.329 4.661 4.340 -0.014 0.000 0.310 264 R C -0.977 175.351 176.300 0.046 0.000 0.955 264 R CA -0.961 55.208 56.100 0.116 0.000 0.853 264 R CB 0.703 30.983 30.300 -0.033 0.000 1.171 264 R HN 0.379 nan 8.270 nan 0.000 0.449 265 F N 4.951 124.775 119.950 -0.210 0.000 2.495 265 F HA 0.202 4.722 4.527 -0.012 0.000 0.365 265 F C -0.692 174.800 175.800 -0.514 0.000 1.090 265 F CA 0.020 57.629 58.000 -0.652 0.000 1.235 265 F CB 0.836 39.473 39.000 -0.604 0.000 1.119 265 F HN 0.113 nan 8.300 nan 0.000 0.562 266 V N 6.747 125.734 119.914 -1.546 0.000 2.350 266 V HA 0.221 4.333 4.120 -0.014 0.000 0.285 266 V C -0.151 175.002 176.094 -1.568 0.000 1.014 266 V CA -0.941 60.573 62.300 -1.311 0.000 0.831 266 V CB 1.192 32.269 31.823 -1.244 0.000 1.000 266 V HN 0.765 nan 8.190 nan 0.000 0.433 267 E N 4.582 124.108 120.200 -1.122 0.000 2.331 267 E HA 0.529 4.870 4.350 -0.014 0.000 0.272 267 E C -1.149 175.255 176.600 -0.327 0.000 1.036 267 E CA -0.451 55.542 56.400 -0.678 0.000 0.864 267 E CB 1.169 30.729 29.700 -0.233 0.000 1.035 267 E HN 0.609 nan 8.360 nan 0.000 0.408 268 I N 4.476 124.943 120.570 -0.173 0.000 2.439 268 I HA 0.203 4.365 4.170 -0.014 0.000 0.285 268 I C -0.374 175.709 176.117 -0.057 0.000 1.021 268 I CA -0.801 60.451 61.300 -0.079 0.000 1.091 268 I CB 1.694 39.686 38.000 -0.015 0.000 1.242 268 I HN 0.367 nan 8.210 nan 0.000 0.439 269 K N 4.996 125.365 120.400 -0.051 0.000 2.416 269 K HA 0.413 4.725 4.320 -0.014 0.000 0.283 269 K C -0.650 175.918 176.600 -0.053 0.000 1.037 269 K CA -0.084 56.179 56.287 -0.039 0.000 0.995 269 K CB 1.273 33.757 32.500 -0.028 0.000 0.938 269 K HN 0.277 nan 8.250 nan 0.000 0.475 270 V N 2.498 122.373 119.914 -0.065 0.000 3.141 270 V HA 0.299 4.411 4.120 -0.014 0.000 0.312 270 V C -0.198 175.846 176.094 -0.084 0.000 1.157 270 V CA -1.183 61.054 62.300 -0.104 0.000 1.041 270 V CB 2.082 33.803 31.823 -0.171 0.000 1.071 270 V HN 0.768 nan 8.190 nan 0.000 0.441 271 R N 3.474 123.912 120.500 -0.103 0.000 2.537 271 R HA 0.091 4.422 4.340 -0.014 0.000 0.281 271 R C -2.315 174.001 176.300 0.027 0.000 0.988 271 R CA -0.625 55.446 56.100 -0.050 0.000 1.077 271 R CB 0.568 30.798 30.300 -0.117 0.000 0.932 271 R HN 0.436 nan 8.270 nan 0.000 0.409 272 P HA 0.150 nan 4.420 nan 0.000 0.278 272 P C -1.164 176.426 177.300 0.483 0.000 1.238 272 P CA -0.109 63.121 63.100 0.217 0.000 0.794 272 P CB 0.627 32.437 31.700 0.183 0.000 0.955 273 F N 2.026 122.059 119.950 0.138 0.000 2.467 273 F HA 0.406 4.924 4.527 -0.015 0.000 0.336 273 F C 0.318 176.305 175.800 0.312 0.000 1.123 273 F CA -1.241 56.915 58.000 0.261 0.000 0.964 273 F CB 1.257 40.334 39.000 0.130 0.000 1.136 273 F HN 0.070 nan 8.300 nan 0.000 0.447 274 I N 2.919 123.779 120.570 0.483 0.000 2.406 274 I HA 0.241 4.403 4.170 -0.014 0.000 0.290 274 I C -0.575 175.690 176.117 0.246 0.000 0.999 274 I CA -0.648 60.824 61.300 0.286 0.000 1.124 274 I CB 1.585 39.717 38.000 0.218 0.000 1.289 274 I HN 0.402 nan 8.210 nan 0.000 0.441 275 D N 5.431 125.899 120.400 0.113 0.000 2.192 275 D HA 0.607 5.239 4.640 -0.014 0.000 0.246 275 D C -0.977 175.280 176.300 -0.072 0.000 1.042 275 D CA -0.139 53.877 54.000 0.027 0.000 0.847 275 D CB 1.893 42.699 40.800 0.011 0.000 1.186 275 D HN 0.167 nan 8.370 nan 0.000 0.461 276 V N 3.641 123.524 119.914 -0.053 0.000 2.588 276 V HA 0.446 4.558 4.120 -0.014 0.000 0.304 276 V C -0.178 175.942 176.094 0.042 0.000 1.042 276 V CA -0.930 61.366 62.300 -0.007 0.000 0.877 276 V CB 1.961 33.749 31.823 -0.058 0.000 0.996 276 V HN 0.419 nan 8.190 nan 0.000 0.425 277 K N 4.392 124.879 120.400 0.145 0.000 2.413 277 K HA 0.787 5.099 4.320 -0.014 0.000 0.257 277 K C -1.591 175.180 176.600 0.285 0.000 0.946 277 K CA -0.523 55.875 56.287 0.185 0.000 0.823 277 K CB 1.591 34.197 32.500 0.177 0.000 1.109 277 K HN 0.638 nan 8.250 nan 0.000 0.427 278 I N 3.234 123.930 120.570 0.211 0.000 2.607 278 I HA 0.336 4.498 4.170 -0.014 0.000 0.290 278 I C -0.881 175.303 176.117 0.112 0.000 1.129 278 I CA -0.823 60.596 61.300 0.199 0.000 1.042 278 I CB 2.285 40.337 38.000 0.087 0.000 1.242 278 I HN 0.425 nan 8.210 nan 0.000 0.421 279 K N 4.050 124.547 120.400 0.163 0.000 2.426 279 K HA 0.881 5.193 4.320 -0.014 0.000 0.251 279 K C -0.448 176.216 176.600 0.107 0.000 0.941 279 K CA -0.306 56.031 56.287 0.083 0.000 0.808 279 K CB 2.703 35.310 32.500 0.180 0.000 1.265 279 K HN 0.904 nan 8.250 nan 0.000 0.432 280 G N 0.681 109.511 108.800 0.050 0.000 2.325 280 G HA2 -0.024 3.927 3.960 -0.014 0.000 0.285 280 G HA3 -0.024 3.927 3.960 -0.014 0.000 0.285 280 G C -1.053 173.894 174.900 0.078 0.000 1.303 280 G CA -0.352 44.795 45.100 0.078 0.000 0.970 280 G HN 0.778 nan 8.290 nan 0.000 0.490 281 S N -0.679 115.054 115.700 0.056 0.000 2.614 281 S HA 0.445 4.907 4.470 -0.014 0.000 0.265 281 S C 1.231 175.825 174.600 -0.010 0.000 1.303 281 S CA 0.876 59.095 58.200 0.031 0.000 1.000 281 S CB 1.809 65.004 63.200 -0.007 0.000 0.935 281 S HN 1.038 nan 8.310 nan 0.000 0.551 282 E N 0.963 121.091 120.200 -0.119 0.000 2.097 282 E HA -0.241 4.101 4.350 -0.014 0.000 0.196 282 E C 1.770 178.191 176.600 -0.298 0.000 1.000 282 E CA 1.722 57.861 56.400 -0.434 0.000 0.804 282 E CB -0.161 29.004 29.700 -0.891 0.000 0.740 282 E HN 0.797 nan 8.360 nan 0.000 0.454 283 E N 0.635 120.713 120.200 -0.203 0.000 2.051 283 E HA -0.253 4.089 4.350 -0.014 0.000 0.192 283 E C 2.022 178.553 176.600 -0.115 0.000 0.991 283 E CA 1.356 57.667 56.400 -0.148 0.000 0.799 283 E CB -0.486 29.154 29.700 -0.101 0.000 0.748 283 E HN 0.265 nan 8.360 nan 0.000 0.449 284 E N 1.362 121.518 120.200 -0.073 0.000 2.077 284 E HA -0.112 4.230 4.350 -0.014 0.000 0.193 284 E C 2.161 178.652 176.600 -0.182 0.000 0.989 284 E CA 0.962 57.336 56.400 -0.044 0.000 0.800 284 E CB -0.343 29.388 29.700 0.052 0.000 0.746 284 E HN 0.343 nan 8.360 nan 0.000 0.452 285 I N 0.216 120.696 120.570 -0.150 0.000 2.286 285 I HA -0.251 3.911 4.170 -0.014 0.000 0.248 285 I C 2.716 178.702 176.117 -0.218 0.000 1.115 285 I CA 1.311 62.504 61.300 -0.178 0.000 1.392 285 I CB -0.329 37.678 38.000 0.013 0.000 1.065 285 I HN 0.119 nan 8.210 nan 0.000 0.418 286 R N 1.680 122.066 120.500 -0.189 0.000 2.092 286 R HA -0.215 4.117 4.340 -0.014 0.000 0.231 286 R C 2.330 178.513 176.300 -0.195 0.000 1.119 286 R CA 1.614 57.613 56.100 -0.168 0.000 0.970 286 R CB -0.162 30.046 30.300 -0.154 0.000 0.864 286 R HN 0.241 nan 8.270 nan 0.000 0.440 287 K N 0.142 120.408 120.400 -0.224 0.000 2.009 287 K HA -0.147 4.165 4.320 -0.014 0.000 0.210 287 K C 1.954 178.290 176.600 -0.440 0.000 1.049 287 K CA 1.619 57.769 56.287 -0.227 0.000 0.929 287 K CB -0.250 32.168 32.500 -0.136 0.000 0.714 287 K HN 0.253 nan 8.250 nan 0.000 0.440 288 A N 1.697 124.003 122.820 -0.857 0.000 1.877 288 A HA -0.142 4.170 4.320 -0.014 0.000 0.216 288 A C 2.099 179.440 177.584 -0.405 0.000 1.186 288 A CA 1.409 52.618 52.037 -1.380 0.000 0.620 288 A CB -0.551 17.299 19.000 -1.917 0.000 0.822 288 A HN 0.354 nan 8.150 nan 0.000 0.443 289 I N 0.090 120.511 120.570 -0.248 0.000 2.335 289 I HA -0.235 3.927 4.170 -0.014 0.000 0.251 289 I C 2.366 178.439 176.117 -0.074 0.000 1.129 289 I CA 1.984 63.225 61.300 -0.098 0.000 1.402 289 I CB -0.966 36.977 38.000 -0.094 0.000 1.069 289 I HN 0.485 nan 8.210 nan 0.000 0.424 290 K N 0.987 121.329 120.400 -0.098 0.000 2.097 290 K HA -0.139 4.173 4.320 -0.014 0.000 0.205 290 K C 2.195 178.786 176.600 -0.015 0.000 1.050 290 K CA 1.135 57.387 56.287 -0.057 0.000 0.938 290 K CB 0.035 32.498 32.500 -0.062 0.000 0.718 290 K HN 0.172 nan 8.250 nan 0.000 0.442 291 R N 0.183 120.691 120.500 0.013 0.000 2.193 291 R HA -0.048 4.284 4.340 -0.014 0.000 0.213 291 R C 2.160 178.554 176.300 0.157 0.000 1.055 291 R CA 0.525 56.697 56.100 0.121 0.000 0.995 291 R CB -0.077 30.346 30.300 0.205 0.000 0.893 291 R HN 0.179 nan 8.270 nan 0.000 0.459 292 L N 0.696 121.990 121.223 0.118 0.000 2.131 292 L HA -0.065 4.267 4.340 -0.014 0.000 0.206 292 L C 1.762 178.532 176.870 -0.165 0.000 1.087 292 L CA 1.369 56.102 54.840 -0.178 0.000 0.767 292 L CB -0.182 41.692 42.059 -0.309 0.000 0.917 292 L HN 0.005 nan 8.230 nan 0.000 0.441 293 I N 1.382 121.901 120.570 -0.085 0.000 2.143 293 I HA -0.259 3.903 4.170 -0.014 0.000 0.245 293 I C -0.166 175.920 176.117 -0.051 0.000 1.068 293 I CA 2.013 63.276 61.300 -0.063 0.000 1.326 293 I CB -2.939 35.038 38.000 -0.038 0.000 1.028 293 I HN 0.352 nan 8.210 nan 0.000 0.412 294 P HA -0.063 nan 4.420 nan 0.000 0.233 294 P C 1.935 179.217 177.300 -0.030 0.000 1.167 294 P CA 1.031 64.118 63.100 -0.020 0.000 0.770 294 P CB -0.007 31.692 31.700 -0.001 0.000 0.837 295 L N -1.008 120.157 121.223 -0.096 0.000 2.418 295 L HA 0.151 4.483 4.340 -0.014 0.000 0.218 295 L C 1.334 178.193 176.870 -0.019 0.000 1.125 295 L CA 0.225 54.996 54.840 -0.115 0.000 0.835 295 L CB -0.249 41.551 42.059 -0.433 0.000 0.953 295 L HN -0.139 nan 8.230 nan 0.000 0.454 296 I N 2.220 122.775 120.570 -0.026 0.000 2.304 296 I HA 0.212 4.373 4.170 -0.014 0.000 0.291 296 I C -1.880 174.270 176.117 0.055 0.000 1.018 296 I CA -1.864 59.458 61.300 0.037 0.000 1.260 296 I CB 1.124 39.128 38.000 0.007 0.000 1.390 296 I HN -0.127 nan 8.210 nan 0.000 0.475 297 P HA 0.099 nan 4.420 nan 0.000 0.275 297 P C 0.302 177.652 177.300 0.084 0.000 1.228 297 P CA -0.548 62.600 63.100 0.080 0.000 0.786 297 P CB 1.352 33.108 31.700 0.093 0.000 0.927 298 K N 2.613 123.055 120.400 0.070 0.000 2.113 298 K HA -0.196 4.116 4.320 -0.014 0.000 0.208 298 K C 1.391 178.055 176.600 0.107 0.000 1.047 298 K CA 1.755 58.086 56.287 0.074 0.000 0.928 298 K CB -0.170 32.365 32.500 0.057 0.000 0.716 298 K HN 0.479 nan 8.250 nan 0.000 0.446 299 N N 0.366 119.135 118.700 0.114 0.000 2.521 299 N HA -0.026 4.706 4.740 -0.014 0.000 0.188 299 N C -0.066 175.564 175.510 0.201 0.000 1.146 299 N CA 0.442 53.578 53.050 0.143 0.000 0.893 299 N CB -0.163 38.383 38.487 0.098 0.000 0.975 299 N HN 0.139 nan 8.380 nan 0.000 0.451 300 A N 0.312 123.258 122.820 0.210 0.000 2.332 300 A HA 0.391 4.703 4.320 -0.014 0.000 0.258 300 A C -0.892 176.962 177.584 0.449 0.000 1.087 300 A CA -0.279 51.923 52.037 0.275 0.000 0.802 300 A CB 0.171 19.304 19.000 0.222 0.000 1.042 300 A HN 0.223 nan 8.150 nan 0.000 0.489 301 Y N 0.259 120.651 120.300 0.152 0.000 2.341 301 Y HA 0.520 5.061 4.550 -0.015 0.000 0.337 301 Y C 0.034 176.050 175.900 0.194 0.000 1.014 301 Y CA -1.140 57.027 58.100 0.111 0.000 1.111 301 Y CB 1.791 40.119 38.460 -0.220 0.000 1.194 301 Y HN 0.368 nan 8.280 nan 0.000 0.462 302 V N 4.515 124.538 119.914 0.183 0.000 2.709 302 V HA 0.563 4.675 4.120 -0.014 0.000 0.308 302 V C -0.574 175.234 176.094 -0.476 0.000 1.062 302 V CA -1.280 61.008 62.300 -0.020 0.000 0.901 302 V CB 2.331 34.114 31.823 -0.065 0.000 1.003 302 V HN 0.665 nan 8.190 nan 0.000 0.425 303 R N 4.002 124.086 120.500 -0.694 0.000 2.494 303 R HA 0.755 5.087 4.340 -0.014 0.000 0.305 303 R C -1.816 174.234 176.300 -0.418 0.000 0.959 303 R CA -0.637 54.925 56.100 -0.898 0.000 0.864 303 R CB 1.354 30.808 30.300 -1.409 0.000 1.159 303 R HN 0.738 nan 8.270 nan 0.000 0.446 304 L N 4.104 125.120 121.223 -0.344 0.000 2.305 304 L HA 0.452 4.784 4.340 -0.014 0.000 0.284 304 L C -0.861 175.892 176.870 -0.194 0.000 1.013 304 L CA -1.028 53.682 54.840 -0.217 0.000 0.819 304 L CB 1.949 43.886 42.059 -0.203 0.000 1.227 304 L HN 0.689 nan 8.230 nan 0.000 0.417 305 N N 4.575 123.214 118.700 -0.102 0.000 2.469 305 N HA 0.548 5.280 4.740 -0.014 0.000 0.253 305 N C -0.956 174.522 175.510 -0.053 0.000 0.970 305 N CA -0.224 52.806 53.050 -0.033 0.000 0.940 305 N CB 1.448 39.987 38.487 0.087 0.000 1.128 305 N HN 0.440 nan 8.380 nan 0.000 0.503 306 I N 0.899 121.315 120.570 -0.256 0.000 2.362 306 I HA 0.415 4.577 4.170 -0.014 0.000 0.289 306 I C 0.587 176.192 176.117 -0.854 0.000 0.994 306 I CA -0.900 60.149 61.300 -0.419 0.000 1.158 306 I CB 1.743 39.450 38.000 -0.489 0.000 1.315 306 I HN 0.503 nan 8.210 nan 0.000 0.451 307 G N 6.857 115.143 108.800 -0.856 0.000 2.475 307 G HA2 0.408 4.360 3.960 -0.014 0.000 0.322 307 G HA3 0.408 4.360 3.960 -0.014 0.000 0.322 307 G C -1.086 173.394 174.900 -0.700 0.000 1.044 307 G CA -0.316 43.788 45.100 -1.660 0.000 1.047 307 G HN 0.603 nan 8.290 nan 0.000 0.436 308 W N 2.001 122.946 121.300 -0.593 0.000 2.578 308 W HA 0.604 5.255 4.660 -0.014 0.000 0.346 308 W C 0.776 177.184 176.519 -0.185 0.000 1.075 308 W CA -2.679 54.515 57.345 -0.252 0.000 1.233 308 W CB 0.958 30.317 29.460 -0.168 0.000 1.358 308 W HN 0.464 nan 8.180 nan 0.000 0.574 309 R N 1.432 122.037 120.500 0.175 0.000 2.066 309 R HA -0.054 4.278 4.340 -0.014 0.000 0.232 309 R C -0.055 176.231 176.300 -0.024 0.000 1.131 309 R CA 1.793 57.931 56.100 0.063 0.000 0.955 309 R CB -0.018 30.307 30.300 0.042 0.000 0.851 309 R HN 0.649 nan 8.270 nan 0.000 0.432 310 K N 0.394 120.703 120.400 -0.152 0.000 2.498 310 K HA 0.454 4.766 4.320 -0.014 0.000 0.254 310 K C -2.850 173.210 176.600 -0.901 0.000 0.933 310 K CA -2.246 53.810 56.287 -0.386 0.000 0.806 310 K CB 2.409 34.786 32.500 -0.205 0.000 1.301 310 K HN -0.146 nan 8.250 nan 0.000 0.432 311 P HA 0.019 nan 4.420 nan 0.000 0.266 311 P C -0.989 175.723 177.300 -0.980 0.000 1.195 311 P CA 0.136 61.971 63.100 -2.108 0.000 0.768 311 P CB 0.039 31.016 31.700 -1.205 0.000 0.838 312 F N -1.225 118.224 119.950 -0.836 0.000 2.754 312 F HA 0.530 5.048 4.527 -0.016 0.000 0.320 312 F C -0.410 175.330 175.800 -0.100 0.000 1.156 312 F CA -1.650 56.166 58.000 -0.307 0.000 0.950 312 F CB 0.294 39.181 39.000 -0.189 0.000 1.388 312 F HN 0.053 nan 8.300 nan 0.000 0.485 313 D N 1.116 121.683 120.400 0.279 0.000 2.401 313 D HA 0.168 4.800 4.640 -0.014 0.000 0.254 313 D C 0.406 176.874 176.300 0.281 0.000 1.192 313 D CA 0.321 54.430 54.000 0.182 0.000 0.885 313 D CB 0.899 41.763 40.800 0.107 0.000 1.147 313 D HN 0.659 nan 8.370 nan 0.000 0.478 314 L N 3.103 124.417 121.223 0.151 0.000 2.592 314 L HA 0.031 4.363 4.340 -0.014 0.000 0.227 314 L C 2.089 178.998 176.870 0.065 0.000 1.127 314 L CA 0.025 54.939 54.840 0.124 0.000 0.884 314 L CB -0.107 41.968 42.059 0.027 0.000 1.065 314 L HN 0.390 nan 8.230 nan 0.000 0.457 315 T N -0.431 114.155 114.554 0.054 0.000 2.746 315 T HA -0.236 4.106 4.350 -0.014 0.000 0.267 315 T C 1.743 176.450 174.700 0.012 0.000 1.039 315 T CA 1.629 63.740 62.100 0.017 0.000 1.142 315 T CB 0.022 68.896 68.868 0.011 0.000 0.866 315 T HN 0.444 nan 8.240 nan 0.000 0.444 316 E N 0.731 120.948 120.200 0.028 0.000 2.017 316 E HA -0.129 4.213 4.350 -0.014 0.000 0.193 316 E C 2.246 178.846 176.600 0.001 0.000 0.997 316 E CA 1.168 57.573 56.400 0.008 0.000 0.804 316 E CB -0.265 29.437 29.700 0.003 0.000 0.757 316 E HN 0.463 nan 8.360 nan 0.000 0.448 317 I N 0.902 121.487 120.570 0.025 0.000 2.151 317 I HA -0.319 3.843 4.170 -0.014 0.000 0.243 317 I C 2.676 178.773 176.117 -0.034 0.000 1.080 317 I CA 1.470 62.772 61.300 0.002 0.000 1.339 317 I CB -0.269 37.755 38.000 0.040 0.000 1.039 317 I HN 0.124 nan 8.210 nan 0.000 0.409 318 K N 0.599 120.976 120.400 -0.039 0.000 2.032 318 K HA -0.207 4.105 4.320 -0.014 0.000 0.209 318 K C 1.933 178.497 176.600 -0.060 0.000 1.048 318 K CA 1.649 57.894 56.287 -0.070 0.000 0.927 318 K CB -0.139 32.316 32.500 -0.074 0.000 0.712 318 K HN 0.412 nan 8.250 nan 0.000 0.441 319 E N 0.534 120.710 120.200 -0.041 0.000 2.274 319 E HA -0.097 4.245 4.350 -0.014 0.000 0.194 319 E C 1.939 178.519 176.600 -0.034 0.000 0.996 319 E CA 0.443 56.822 56.400 -0.035 0.000 0.840 319 E CB 0.067 29.751 29.700 -0.026 0.000 0.772 319 E HN 0.254 nan 8.360 nan 0.000 0.491 320 L N 0.582 121.783 121.223 -0.035 0.000 2.109 320 L HA -0.031 4.301 4.340 -0.014 0.000 0.207 320 L C 0.926 177.772 176.870 -0.040 0.000 1.086 320 L CA 0.430 55.249 54.840 -0.036 0.000 0.760 320 L CB 0.067 42.103 42.059 -0.039 0.000 0.910 320 L HN 0.085 nan 8.230 nan 0.000 0.437 321 L N 2.443 123.635 121.223 -0.051 0.000 2.295 321 L HA 0.088 4.420 4.340 -0.014 0.000 0.288 321 L C 0.142 176.984 176.870 -0.047 0.000 1.079 321 L CA -0.241 54.565 54.840 -0.056 0.000 0.830 321 L CB 0.154 42.165 42.059 -0.080 0.000 1.200 321 L HN 0.297 nan 8.230 nan 0.000 0.438 322 N N 4.557 123.240 118.700 -0.028 0.000 3.188 322 N HA 0.161 4.893 4.740 -0.014 0.000 0.279 322 N C -0.577 174.932 175.510 -0.001 0.000 1.213 322 N CA -0.305 52.736 53.050 -0.015 0.000 1.138 322 N CB 0.637 39.121 38.487 -0.005 0.000 1.417 322 N HN 0.317 nan 8.380 nan 0.000 0.526 323 V N -2.192 117.715 119.914 -0.012 0.000 2.815 323 V HA 0.380 4.492 4.120 -0.014 0.000 0.314 323 V C 1.090 177.199 176.094 0.024 0.000 1.064 323 V CA -0.880 61.434 62.300 0.022 0.000 0.952 323 V CB 1.984 33.815 31.823 0.013 0.000 1.020 323 V HN 0.226 nan 8.190 nan 0.000 0.439 324 E N 0.723 120.983 120.200 0.100 0.000 2.204 324 E HA -0.071 4.271 4.350 -0.014 0.000 0.195 324 E C -0.613 175.980 176.600 -0.012 0.000 0.990 324 E CA 1.751 58.218 56.400 0.111 0.000 0.821 324 E CB 0.102 29.974 29.700 0.286 0.000 0.750 324 E HN 0.723 nan 8.360 nan 0.000 0.477 325 Y N -0.241 119.866 120.300 -0.322 0.000 2.399 325 Y HA 0.387 4.928 4.550 -0.014 0.000 0.327 325 Y C -1.906 173.763 175.900 -0.385 0.000 1.111 325 Y CA -1.265 56.498 58.100 -0.561 0.000 1.047 325 Y CB 1.387 39.034 38.460 -1.354 0.000 1.259 325 Y HN -0.124 nan 8.280 nan 0.000 0.434 326 L N 6.710 127.405 121.223 -0.880 0.000 2.406 326 L HA 0.612 4.943 4.340 -0.014 0.000 0.272 326 L C -1.627 174.702 176.870 -0.903 0.000 0.980 326 L CA -0.518 53.900 54.840 -0.703 0.000 0.831 326 L CB 1.621 43.439 42.059 -0.401 0.000 1.253 326 L HN 0.654 nan 8.230 nan 0.000 0.406 327 K N 5.533 125.434 120.400 -0.831 0.000 2.221 327 K HA 0.675 4.987 4.320 -0.014 0.000 0.258 327 K C -1.506 174.805 176.600 -0.481 0.000 0.944 327 K CA -0.635 55.249 56.287 -0.671 0.000 0.823 327 K CB 1.326 33.449 32.500 -0.628 0.000 1.113 327 K HN 0.729 nan 8.250 nan 0.000 0.431 328 I N 3.553 123.907 120.570 -0.360 0.000 2.439 328 I HA 0.223 4.384 4.170 -0.014 0.000 0.285 328 I C -1.023 174.931 176.117 -0.271 0.000 1.021 328 I CA -0.884 60.230 61.300 -0.309 0.000 1.091 328 I CB 1.885 39.717 38.000 -0.281 0.000 1.242 328 I HN 0.514 nan 8.210 nan 0.000 0.439 329 D N 4.191 124.438 120.400 -0.255 0.000 2.248 329 D HA 0.606 5.238 4.640 -0.014 0.000 0.246 329 D C -0.245 175.881 176.300 -0.291 0.000 1.027 329 D CA -0.050 53.832 54.000 -0.197 0.000 0.853 329 D CB 2.369 43.110 40.800 -0.099 0.000 1.243 329 D HN 0.563 nan 8.370 nan 0.000 0.462 330 T N -1.385 112.966 114.554 -0.338 0.000 2.916 330 T HA 0.757 5.099 4.350 -0.014 0.000 0.305 330 T C -1.149 173.360 174.700 -0.319 0.000 1.119 330 T CA -1.079 60.623 62.100 -0.664 0.000 1.008 330 T CB 1.638 69.660 68.868 -1.410 0.000 1.129 330 T HN 0.514 nan 8.240 nan 0.000 0.480 331 W N 0.646 121.693 121.300 -0.421 0.000 3.256 331 W HA 0.601 5.248 4.660 -0.023 0.000 0.324 331 W C -1.210 175.298 176.519 -0.018 0.000 1.196 331 W CA -1.158 56.104 57.345 -0.138 0.000 1.206 331 W CB 0.932 30.344 29.460 -0.080 0.000 1.385 331 W HN 0.746 nan 8.180 nan 0.000 0.522 332 R N 2.340 123.008 120.500 0.281 0.000 2.441 332 R HA 0.446 4.778 4.340 -0.014 0.000 0.284 332 R C 0.581 177.056 176.300 0.292 0.000 1.070 332 R CA -0.576 55.678 56.100 0.255 0.000 1.047 332 R CB 1.513 31.971 30.300 0.263 0.000 1.016 332 R HN 0.399 nan 8.270 nan 0.000 0.477 333 I N 0.000 120.640 120.570 0.116 0.000 2.984 333 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 333 I CA 0.000 61.442 61.300 0.236 0.000 1.566 333 I CB 0.000 38.050 38.000 0.083 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494