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 1cct_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLETPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.424 176.519 -0.159 0.000 1.175 5 W CA 0.000 57.275 57.345 -0.117 0.000 1.226 5 W CB 0.000 29.235 29.460 -0.374 0.000 1.126 6 G N 0.752 109.625 108.800 0.122 0.000 2.677 6 G HA2 0.516 4.462 3.960 -0.024 0.000 0.283 6 G HA3 0.516 4.462 3.960 -0.024 0.000 0.283 6 G C -2.073 172.789 174.900 -0.064 0.000 1.221 6 G CA -0.503 44.479 45.100 -0.196 0.000 0.851 6 G HN 0.473 nan 8.290 nan 0.000 0.504 7 Y N 0.771 121.016 120.300 -0.091 0.000 2.682 7 Y HA 0.467 4.995 4.550 -0.036 0.000 0.251 7 Y C 1.470 177.299 175.900 -0.118 0.000 1.172 7 Y CA -0.138 57.935 58.100 -0.045 0.000 1.186 7 Y CB 1.036 39.465 38.460 -0.052 0.000 1.216 7 Y HN 0.661 nan 8.280 nan 0.000 0.540 8 G N -0.027 108.765 108.800 -0.015 0.000 2.543 8 G HA2 0.157 4.103 3.960 -0.024 0.000 0.290 8 G HA3 0.157 4.103 3.960 -0.024 0.000 0.290 8 G C 0.776 175.652 174.900 -0.040 0.000 1.310 8 G CA -0.342 44.748 45.100 -0.017 0.000 1.025 8 G HN 0.071 nan 8.290 nan 0.000 0.502 9 K N -0.991 119.368 120.400 -0.067 0.000 2.057 9 K HA -0.092 4.214 4.320 -0.024 0.000 0.207 9 K C 2.064 178.467 176.600 -0.329 0.000 1.049 9 K CA 1.776 57.951 56.287 -0.187 0.000 0.931 9 K CB -0.368 31.978 32.500 -0.257 0.000 0.714 9 K HN 0.639 nan 8.250 nan 0.000 0.440 10 H N -1.243 117.758 119.070 -0.114 0.000 2.544 10 H HA 0.122 4.662 4.556 -0.026 0.000 0.269 10 H C 0.373 175.342 175.328 -0.598 0.000 0.970 10 H CA 1.049 56.908 56.048 -0.314 0.000 1.219 10 H CB 0.226 29.881 29.762 -0.177 0.000 1.421 10 H HN 0.374 nan 8.280 nan 0.000 0.555 11 N N -0.406 118.169 118.700 -0.208 0.000 2.184 11 N HA 0.099 4.824 4.740 -0.024 0.000 0.234 11 N C 0.729 176.329 175.510 0.151 0.000 1.282 11 N CA 0.216 53.217 53.050 -0.082 0.000 0.877 11 N CB -0.122 38.361 38.487 -0.007 0.000 1.184 11 N HN 0.148 nan 8.380 nan 0.000 0.510 12 G N 1.513 110.348 108.800 0.057 0.000 2.712 12 G HA2 0.195 4.141 3.960 -0.024 0.000 0.258 12 G HA3 0.195 4.141 3.960 -0.024 0.000 0.258 12 G C -1.393 173.192 174.900 -0.526 0.000 1.241 12 G CA -0.789 44.265 45.100 -0.076 0.000 0.923 12 G HN -0.007 nan 8.290 nan 0.000 0.548 13 P HA -0.126 nan 4.420 nan 0.000 0.218 13 P C 1.693 178.495 177.300 -0.829 0.000 1.146 13 P CA 1.478 63.473 63.100 -1.842 0.000 0.813 13 P CB 0.133 31.023 31.700 -1.350 0.000 0.778 14 E N -1.248 118.693 120.200 -0.431 0.000 2.418 14 E HA -0.196 4.140 4.350 -0.024 0.000 0.197 14 E C 1.273 177.792 176.600 -0.136 0.000 1.026 14 E CA 1.252 57.510 56.400 -0.236 0.000 0.862 14 E CB -1.075 28.492 29.700 -0.223 0.000 0.799 14 E HN 0.459 nan 8.360 nan 0.000 0.518 15 H N -1.437 117.600 119.070 -0.056 0.000 2.654 15 H HA 0.064 4.607 4.556 -0.022 0.000 0.264 15 H C 1.011 176.432 175.328 0.155 0.000 0.954 15 H CA 0.134 56.216 56.048 0.055 0.000 1.199 15 H CB 0.090 29.899 29.762 0.078 0.000 1.446 15 H HN 0.192 nan 8.280 nan 0.000 0.516 16 W N 1.862 123.253 121.300 0.152 0.000 2.364 16 W HA -0.142 4.506 4.660 -0.020 0.000 0.281 16 W C 2.313 178.904 176.519 0.121 0.000 1.219 16 W CA 1.273 58.696 57.345 0.131 0.000 1.220 16 W CB -1.299 28.183 29.460 0.037 0.000 1.127 16 W HN 0.577 nan 8.180 nan 0.000 0.556 17 H N -0.608 118.614 119.070 0.253 0.000 2.489 17 H HA -0.028 4.515 4.556 -0.023 0.000 0.293 17 H C 1.810 177.195 175.328 0.094 0.000 1.066 17 H CA 1.807 57.944 56.048 0.149 0.000 1.305 17 H CB -0.603 29.198 29.762 0.064 0.000 1.386 17 H HN 0.030 nan 8.280 nan 0.000 0.551 18 K N 0.254 120.369 120.400 -0.475 0.000 2.057 18 K HA -0.109 4.197 4.320 -0.024 0.000 0.207 18 K C 1.205 177.689 176.600 -0.194 0.000 1.049 18 K CA 1.611 57.700 56.287 -0.330 0.000 0.931 18 K CB 0.136 32.453 32.500 -0.306 0.000 0.714 18 K HN 0.513 nan 8.250 nan 0.000 0.440 19 D N -0.805 119.463 120.400 -0.219 0.000 2.338 19 D HA 0.030 4.656 4.640 -0.024 0.000 0.208 19 D C -0.226 175.602 176.300 -0.786 0.000 0.997 19 D CA 0.663 54.349 54.000 -0.522 0.000 0.880 19 D CB 0.475 40.785 40.800 -0.818 0.000 0.980 19 D HN 0.051 nan 8.370 nan 0.000 0.509 20 F N 0.495 120.434 119.950 -0.018 0.000 2.564 20 F HA 0.303 4.814 4.527 -0.026 0.000 0.368 20 F C -1.918 173.905 175.800 0.039 0.000 1.127 20 F CA -2.059 55.927 58.000 -0.022 0.000 1.170 20 F CB 1.843 40.785 39.000 -0.096 0.000 1.397 20 F HN -0.260 nan 8.300 nan 0.000 0.493 21 P HA -0.186 nan 4.420 nan 0.000 0.220 21 P C 1.991 179.369 177.300 0.130 0.000 1.144 21 P CA 1.254 64.430 63.100 0.126 0.000 0.800 21 P CB 0.395 32.135 31.700 0.067 0.000 0.772 22 I N -1.066 119.583 120.570 0.131 0.000 2.850 22 I HA -0.201 3.954 4.170 -0.024 0.000 0.266 22 I C 1.804 177.985 176.117 0.107 0.000 1.257 22 I CA 0.543 61.904 61.300 0.101 0.000 1.465 22 I CB -0.176 37.873 38.000 0.082 0.000 1.091 22 I HN -0.096 nan 8.210 nan 0.000 0.467 23 A N 1.349 124.261 122.820 0.153 0.000 2.032 23 A HA -0.213 4.093 4.320 -0.024 0.000 0.221 23 A C 1.772 179.412 177.584 0.095 0.000 1.165 23 A CA 1.722 53.855 52.037 0.160 0.000 0.645 23 A CB -0.386 18.770 19.000 0.259 0.000 0.807 23 A HN 0.633 nan 8.150 nan 0.000 0.453 24 K N -0.362 120.083 120.400 0.075 0.000 2.699 24 K HA 0.386 4.692 4.320 -0.024 0.000 0.210 24 K C 0.691 177.308 176.600 0.028 0.000 1.076 24 K CA 0.068 56.369 56.287 0.024 0.000 1.109 24 K CB 0.274 32.761 32.500 -0.022 0.000 0.862 24 K HN 0.199 nan 8.250 nan 0.000 0.470 25 G N 1.241 110.068 108.800 0.046 0.000 2.525 25 G HA2 -0.006 3.940 3.960 -0.024 0.000 0.276 25 G HA3 -0.006 3.940 3.960 -0.024 0.000 0.276 25 G C 0.444 175.368 174.900 0.040 0.000 1.388 25 G CA -0.372 44.754 45.100 0.044 0.000 1.050 25 G HN 0.148 nan 8.290 nan 0.000 0.520 26 E N -0.523 119.704 120.200 0.045 0.000 2.385 26 E HA -0.014 4.322 4.350 -0.024 0.000 0.194 26 E C 1.331 177.971 176.600 0.068 0.000 1.013 26 E CA 0.371 56.799 56.400 0.047 0.000 0.866 26 E CB 0.295 30.021 29.700 0.043 0.000 0.832 26 E HN 0.644 nan 8.360 nan 0.000 0.500 27 R N 0.857 121.409 120.500 0.087 0.000 2.795 27 R HA 0.277 4.603 4.340 -0.024 0.000 0.320 27 R C -0.074 176.321 176.300 0.158 0.000 1.223 27 R CA -0.394 55.786 56.100 0.133 0.000 1.305 27 R CB 0.359 30.743 30.300 0.140 0.000 1.318 27 R HN -0.210 nan 8.270 nan 0.000 0.636 28 Q N 1.035 120.909 119.800 0.122 0.000 2.340 28 Q HA 0.333 4.659 4.340 -0.024 0.000 0.249 28 Q C -0.379 175.692 176.000 0.119 0.000 0.957 28 Q CA 0.049 55.920 55.803 0.115 0.000 0.882 28 Q CB 1.931 30.712 28.738 0.071 0.000 1.235 28 Q HN 0.344 nan 8.270 nan 0.000 0.439 29 S N 2.172 117.931 115.700 0.099 0.000 2.599 29 S HA 0.656 5.112 4.470 -0.024 0.000 0.294 29 S C -2.355 172.178 174.600 -0.111 0.000 1.094 29 S CA -1.188 56.990 58.200 -0.037 0.000 0.931 29 S CB 1.997 65.111 63.200 -0.144 0.000 1.093 29 S HN 0.446 nan 8.310 nan 0.000 0.488 30 P HA 0.500 nan 4.420 nan 0.000 0.279 30 P C -0.811 176.258 177.300 -0.386 0.000 1.282 30 P CA -0.430 62.277 63.100 -0.656 0.000 0.788 30 P CB 0.528 31.705 31.700 -0.871 0.000 1.139 31 V N -4.214 115.443 119.914 -0.428 0.000 3.181 31 V HA 0.601 4.706 4.120 -0.024 0.000 0.308 31 V C -1.149 174.839 176.094 -0.177 0.000 1.214 31 V CA -1.068 61.068 62.300 -0.275 0.000 1.053 31 V CB 1.583 33.170 31.823 -0.393 0.000 1.069 31 V HN 0.453 nan 8.190 nan 0.000 0.441 32 D N 0.845 121.150 120.400 -0.158 0.000 2.249 32 D HA 0.482 5.108 4.640 -0.024 0.000 0.246 32 D C -0.397 175.792 176.300 -0.185 0.000 1.114 32 D CA -0.268 53.656 54.000 -0.126 0.000 0.854 32 D CB 1.034 41.770 40.800 -0.106 0.000 1.132 32 D HN 0.671 nan 8.370 nan 0.000 0.461 33 I N 3.534 123.973 120.570 -0.219 0.000 2.291 33 I HA 0.129 4.285 4.170 -0.024 0.000 0.292 33 I C -0.005 175.907 176.117 -0.340 0.000 1.064 33 I CA -0.544 60.529 61.300 -0.378 0.000 1.269 33 I CB 0.790 38.386 38.000 -0.673 0.000 1.418 33 I HN 0.376 nan 8.210 nan 0.000 0.485 34 D N 5.187 125.435 120.400 -0.254 0.000 2.365 34 D HA 0.025 4.651 4.640 -0.024 0.000 0.237 34 D C 1.394 177.578 176.300 -0.193 0.000 1.190 34 D CA -0.297 53.608 54.000 -0.159 0.000 0.867 34 D CB 1.285 42.037 40.800 -0.080 0.000 1.050 34 D HN 0.635 nan 8.370 nan 0.000 0.491 35 T N 1.231 115.646 114.554 -0.233 0.000 3.007 35 T HA -0.135 4.201 4.350 -0.024 0.000 0.270 35 T C 1.250 175.803 174.700 -0.244 0.000 1.107 35 T CA 0.921 62.893 62.100 -0.212 0.000 1.118 35 T CB -0.231 68.543 68.868 -0.158 0.000 0.889 35 T HN 0.459 nan 8.240 nan 0.000 0.506 36 H N -0.068 119.009 119.070 0.012 0.000 2.544 36 H HA 0.226 4.768 4.556 -0.023 0.000 0.269 36 H C 1.879 177.211 175.328 0.005 0.000 0.970 36 H CA 1.010 57.068 56.048 0.016 0.000 1.219 36 H CB 0.157 29.924 29.762 0.009 0.000 1.421 36 H HN 0.393 nan 8.280 nan 0.000 0.555 37 T N 0.302 114.900 114.554 0.074 0.000 3.037 37 T HA 0.259 4.595 4.350 -0.024 0.000 0.252 37 T C 0.998 175.705 174.700 0.011 0.000 1.073 37 T CA 0.152 62.272 62.100 0.033 0.000 1.091 37 T CB 0.018 68.893 68.868 0.011 0.000 0.935 37 T HN 0.315 nan 8.240 nan 0.000 0.488 38 A N 2.150 124.967 122.820 -0.006 0.000 2.511 38 A HA 0.327 4.633 4.320 -0.024 0.000 0.242 38 A C 0.407 178.011 177.584 0.032 0.000 1.069 38 A CA 0.102 52.146 52.037 0.012 0.000 0.763 38 A CB 0.203 19.227 19.000 0.040 0.000 1.001 38 A HN 0.052 nan 8.150 nan 0.000 0.498 39 K N 2.388 122.807 120.400 0.032 0.000 2.262 39 K HA 0.127 4.433 4.320 -0.024 0.000 0.282 39 K C -0.991 175.606 176.600 -0.005 0.000 1.066 39 K CA -0.255 56.046 56.287 0.024 0.000 0.901 39 K CB 0.613 33.121 32.500 0.012 0.000 1.089 39 K HN 0.692 nan 8.250 nan 0.000 0.476 40 Y N 3.426 123.674 120.300 -0.087 0.000 2.677 40 Y HA -0.054 4.481 4.550 -0.024 0.000 0.335 40 Y C -0.202 175.653 175.900 -0.075 0.000 1.162 40 Y CA 0.089 58.112 58.100 -0.128 0.000 1.483 40 Y CB 0.335 38.717 38.460 -0.129 0.000 1.209 40 Y HN 0.442 nan 8.280 nan 0.000 0.528 41 D N 9.281 129.164 120.400 -0.862 0.000 2.453 41 D HA 0.291 4.917 4.640 -0.024 0.000 0.238 41 D C -2.111 173.675 176.300 -0.857 0.000 1.088 41 D CA -2.638 50.994 54.000 -0.613 0.000 0.854 41 D CB 1.773 42.398 40.800 -0.291 0.000 1.076 41 D HN 0.331 nan 8.370 nan 0.000 0.533 42 P HA -0.081 nan 4.420 nan 0.000 0.223 42 P C 0.970 178.174 177.300 -0.161 0.000 1.151 42 P CA 0.575 63.475 63.100 -0.333 0.000 0.787 42 P CB 0.099 31.794 31.700 -0.009 0.000 0.788 43 S N -1.605 114.008 115.700 -0.145 0.000 2.650 43 S HA 0.063 4.518 4.470 -0.024 0.000 0.219 43 S C 0.634 175.200 174.600 -0.057 0.000 0.960 43 S CA -0.325 57.832 58.200 -0.072 0.000 0.925 43 S CB -0.965 62.206 63.200 -0.048 0.000 0.775 43 S HN -0.074 nan 8.310 nan 0.000 0.525 44 L N 2.809 123.975 121.223 -0.096 0.000 2.281 44 L HA 0.480 4.806 4.340 -0.024 0.000 0.285 44 L C -0.197 176.684 176.870 0.018 0.000 1.074 44 L CA -0.108 54.716 54.840 -0.026 0.000 0.817 44 L CB 0.884 42.890 42.059 -0.087 0.000 1.168 44 L HN 0.121 nan 8.230 nan 0.000 0.434 45 K N 5.574 126.010 120.400 0.061 0.000 2.126 45 K HA 0.440 4.746 4.320 -0.024 0.000 0.257 45 K C -2.277 174.394 176.600 0.117 0.000 1.007 45 K CA -1.425 54.898 56.287 0.059 0.000 0.928 45 K CB -0.081 32.435 32.500 0.026 0.000 1.013 45 K HN 0.378 nan 8.250 nan 0.000 0.473 46 P HA 0.016 nan 4.420 nan 0.000 0.269 46 P C -0.532 176.786 177.300 0.031 0.000 1.215 46 P CA -0.151 63.004 63.100 0.092 0.000 0.780 46 P CB 0.457 32.177 31.700 0.034 0.000 0.898 47 L N 1.094 122.318 121.223 0.002 0.000 2.436 47 L HA 0.258 4.584 4.340 -0.024 0.000 0.265 47 L C 0.844 177.629 176.870 -0.143 0.000 1.168 47 L CA 0.282 55.032 54.840 -0.151 0.000 0.815 47 L CB 0.633 42.552 42.059 -0.233 0.000 1.109 47 L HN 0.361 nan 8.230 nan 0.000 0.462 48 S N 1.958 117.545 115.700 -0.189 0.000 2.653 48 S HA 0.430 4.886 4.470 -0.024 0.000 0.272 48 S C -0.808 173.641 174.600 -0.253 0.000 1.221 48 S CA -0.614 57.479 58.200 -0.178 0.000 1.149 48 S CB 0.584 63.705 63.200 -0.132 0.000 1.029 48 S HN 0.262 nan 8.310 nan 0.000 0.481 49 V N 4.577 124.305 119.914 -0.309 0.000 2.318 49 V HA 0.436 4.542 4.120 -0.024 0.000 0.271 49 V C 0.043 175.863 176.094 -0.457 0.000 1.030 49 V CA -0.589 61.404 62.300 -0.512 0.000 0.844 49 V CB 1.139 32.592 31.823 -0.617 0.000 1.015 49 V HN 0.801 nan 8.190 nan 0.000 0.460 50 S N 5.184 120.659 115.700 -0.375 0.000 2.512 50 S HA 0.461 4.917 4.470 -0.024 0.000 0.291 50 S C -0.271 174.317 174.600 -0.021 0.000 1.151 50 S CA -0.385 57.718 58.200 -0.163 0.000 1.120 50 S CB 0.048 63.199 63.200 -0.082 0.000 1.029 50 S HN 0.666 nan 8.310 nan 0.000 0.485 51 Y N 1.367 121.643 120.300 -0.039 0.000 2.557 51 Y HA 0.126 4.663 4.550 -0.021 0.000 0.247 51 Y C 1.824 177.714 175.900 -0.016 0.000 1.164 51 Y CA -1.541 56.536 58.100 -0.038 0.000 1.218 51 Y CB -0.249 38.180 38.460 -0.053 0.000 1.210 51 Y HN 0.575 nan 8.280 nan 0.000 0.529 52 D N -0.150 120.319 120.400 0.116 0.000 2.221 52 D HA -0.227 4.399 4.640 -0.024 0.000 0.204 52 D C 1.132 177.472 176.300 0.067 0.000 0.982 52 D CA 1.159 55.200 54.000 0.068 0.000 0.857 52 D CB 0.161 40.978 40.800 0.029 0.000 0.934 52 D HN 0.256 nan 8.370 nan 0.000 0.475 53 Q N 0.280 120.126 119.800 0.077 0.000 2.220 53 Q HA 0.382 4.708 4.340 -0.024 0.000 0.205 53 Q C -0.214 175.844 176.000 0.096 0.000 0.865 53 Q CA -0.227 55.619 55.803 0.071 0.000 0.960 53 Q CB 0.558 29.329 28.738 0.055 0.000 1.097 53 Q HN 0.378 nan 8.270 nan 0.000 0.493 54 A N 0.024 122.918 122.820 0.122 0.000 2.498 54 A HA 0.335 4.641 4.320 -0.024 0.000 0.239 54 A C -0.173 177.558 177.584 0.244 0.000 1.068 54 A CA 0.331 52.473 52.037 0.175 0.000 0.766 54 A CB 0.301 19.380 19.000 0.131 0.000 1.003 54 A HN 0.228 nan 8.150 nan 0.000 0.497 55 T N 2.349 117.099 114.554 0.327 0.000 2.892 55 T HA 0.472 4.808 4.350 -0.024 0.000 0.311 55 T C 0.113 174.894 174.700 0.135 0.000 1.033 55 T CA -0.167 62.048 62.100 0.192 0.000 0.991 55 T CB 0.732 69.673 68.868 0.121 0.000 0.981 55 T HN 0.916 nan 8.240 nan 0.000 0.457 56 S N 3.040 118.661 115.700 -0.132 0.000 2.632 56 S HA 0.640 5.096 4.470 -0.024 0.000 0.271 56 S C 0.727 175.179 174.600 -0.246 0.000 1.260 56 S CA -0.895 56.948 58.200 -0.594 0.000 1.010 56 S CB 1.090 63.891 63.200 -0.664 0.000 0.965 56 S HN 0.587 nan 8.310 nan 0.000 0.534 57 L N -0.021 121.077 121.223 -0.208 0.000 2.641 57 L HA 0.411 4.737 4.340 -0.024 0.000 0.207 57 L C 0.631 177.482 176.870 -0.031 0.000 1.049 57 L CA -0.204 54.585 54.840 -0.086 0.000 0.866 57 L CB 0.100 42.126 42.059 -0.055 0.000 1.264 57 L HN 0.882 nan 8.230 nan 0.000 0.483 58 R N -0.534 119.940 120.500 -0.042 0.000 2.728 58 R HA 0.595 4.921 4.340 -0.024 0.000 0.274 58 R C -1.600 174.642 176.300 -0.097 0.000 1.030 58 R CA -0.635 55.464 56.100 -0.001 0.000 0.876 58 R CB 1.523 31.804 30.300 -0.032 0.000 1.259 58 R HN -0.037 nan 8.270 nan 0.000 0.468 59 I N 1.901 122.375 120.570 -0.160 0.000 2.545 59 I HA 0.656 4.812 4.170 -0.024 0.000 0.292 59 I C -1.477 174.528 176.117 -0.186 0.000 1.040 59 I CA -1.352 59.769 61.300 -0.298 0.000 1.068 59 I CB 1.791 39.364 38.000 -0.711 0.000 1.251 59 I HN 0.764 nan 8.210 nan 0.000 0.424 60 L N 4.633 125.778 121.223 -0.130 0.000 2.415 60 L HA 0.678 5.004 4.340 -0.024 0.000 0.256 60 L C -1.589 175.252 176.870 -0.049 0.000 1.010 60 L CA -0.857 53.927 54.840 -0.092 0.000 0.826 60 L CB 1.973 43.983 42.059 -0.080 0.000 1.405 60 L HN 0.478 nan 8.230 nan 0.000 0.410 61 N N 1.523 120.189 118.700 -0.056 0.000 2.511 61 N HA 0.220 4.946 4.740 -0.024 0.000 0.249 61 N C -0.463 174.999 175.510 -0.080 0.000 0.971 61 N CA -0.442 52.586 53.050 -0.038 0.000 0.938 61 N CB 1.007 39.470 38.487 -0.040 0.000 1.131 61 N HN 0.875 nan 8.380 nan 0.000 0.505 62 N N 2.955 121.563 118.700 -0.154 0.000 2.268 62 N HA 0.159 4.885 4.740 -0.024 0.000 0.204 62 N C 1.048 176.392 175.510 -0.275 0.000 1.124 62 N CA 0.415 53.324 53.050 -0.234 0.000 0.838 62 N CB 0.100 38.397 38.487 -0.318 0.000 0.994 62 N HN 0.642 nan 8.380 nan 0.000 0.489 63 G N 0.447 109.159 108.800 -0.147 0.000 2.217 63 G HA2 -0.322 3.624 3.960 -0.024 0.000 0.246 63 G HA3 -0.322 3.624 3.960 -0.024 0.000 0.246 63 G C 0.643 175.643 174.900 0.167 0.000 0.990 63 G CA 0.570 45.674 45.100 0.006 0.000 0.627 63 G HN 0.723 nan 8.290 nan 0.000 0.522 64 H N -1.203 117.978 119.070 0.185 0.000 3.440 64 H HA 0.715 5.275 4.556 0.007 0.000 0.259 64 H C 0.799 176.253 175.328 0.211 0.000 1.120 64 H CA 0.889 57.140 56.048 0.338 0.000 1.191 64 H CB 0.254 30.212 29.762 0.328 0.000 1.537 64 H HN 1.508 nan 8.280 nan 0.000 0.547 65 A N 1.133 123.949 122.820 -0.007 0.000 2.428 65 A HA 0.463 4.768 4.320 -0.024 0.000 0.304 65 A C -2.041 175.593 177.584 0.084 0.000 1.085 65 A CA -0.612 51.446 52.037 0.034 0.000 0.605 65 A CB 0.238 19.196 19.000 -0.070 0.000 1.393 65 A HN 0.227 nan 8.150 nan 0.000 0.541 66 F N 0.239 120.230 119.950 0.068 0.000 2.520 66 F HA 0.775 5.276 4.527 -0.044 0.000 0.322 66 F C -0.602 175.184 175.800 -0.022 0.000 1.103 66 F CA -0.832 57.136 58.000 -0.053 0.000 0.926 66 F CB 1.380 40.303 39.000 -0.130 0.000 1.154 66 F HN 0.500 nan 8.300 nan 0.000 0.453 67 N N 2.323 121.019 118.700 -0.008 0.000 2.362 67 N HA 0.564 5.290 4.740 -0.024 0.000 0.298 67 N C -1.641 173.748 175.510 -0.202 0.000 1.048 67 N CA -1.009 51.978 53.050 -0.105 0.000 0.858 67 N CB 2.735 41.174 38.487 -0.079 0.000 1.218 67 N HN 0.428 nan 8.380 nan 0.000 0.488 68 V N 2.295 121.950 119.914 -0.433 0.000 2.350 68 V HA 0.191 4.296 4.120 -0.024 0.000 0.276 68 V C -0.042 175.822 176.094 -0.383 0.000 1.028 68 V CA -0.414 61.537 62.300 -0.583 0.000 0.860 68 V CB 0.972 32.143 31.823 -1.085 0.000 0.990 68 V HN 0.658 nan 8.190 nan 0.000 0.453 69 E N 3.869 123.908 120.200 -0.268 0.000 2.242 69 E HA 0.623 4.959 4.350 -0.024 0.000 0.275 69 E C -1.338 175.141 176.600 -0.202 0.000 1.002 69 E CA -0.310 56.018 56.400 -0.121 0.000 0.841 69 E CB 1.724 31.374 29.700 -0.083 0.000 1.109 69 E HN 0.505 nan 8.360 nan 0.000 0.394 70 F N 0.563 120.496 119.950 -0.029 0.000 2.561 70 F HA 0.174 4.687 4.527 -0.023 0.000 0.321 70 F C 0.093 175.910 175.800 0.029 0.000 1.065 70 F CA -1.106 56.898 58.000 0.007 0.000 0.934 70 F CB 1.385 40.380 39.000 -0.008 0.000 1.215 70 F HN 0.293 nan 8.300 nan 0.000 0.471 71 D N 1.742 122.279 120.400 0.229 0.000 2.344 71 D HA 0.071 4.696 4.640 -0.024 0.000 0.253 71 D C -0.205 176.204 176.300 0.183 0.000 1.255 71 D CA -0.160 53.937 54.000 0.160 0.000 0.894 71 D CB 0.349 41.219 40.800 0.117 0.000 1.067 71 D HN 0.509 nan 8.370 nan 0.000 0.492 72 D N 1.325 121.851 120.400 0.209 0.000 2.738 72 D HA -0.024 4.601 4.640 -0.024 0.000 0.246 72 D C 0.743 177.204 176.300 0.269 0.000 1.270 72 D CA -0.313 53.834 54.000 0.244 0.000 0.833 72 D CB -0.206 40.842 40.800 0.413 0.000 1.040 72 D HN 0.180 nan 8.370 nan 0.000 0.487 73 S N -1.066 114.743 115.700 0.182 0.000 2.524 73 S HA 0.082 4.538 4.470 -0.024 0.000 0.216 73 S C 0.625 175.297 174.600 0.121 0.000 0.987 73 S CA -0.028 58.268 58.200 0.160 0.000 0.909 73 S CB 0.097 63.366 63.200 0.114 0.000 0.781 73 S HN 0.290 nan 8.310 nan 0.000 0.521 74 Q N 0.016 119.870 119.800 0.090 0.000 2.511 74 Q HA 0.357 4.683 4.340 -0.024 0.000 0.289 74 Q C -1.948 174.062 176.000 0.018 0.000 1.021 74 Q CA -0.920 54.913 55.803 0.051 0.000 0.785 74 Q CB 1.191 29.955 28.738 0.044 0.000 1.472 74 Q HN 0.051 nan 8.270 nan 0.000 0.411 75 D N 1.607 122.003 120.400 -0.007 0.000 2.600 75 D HA 0.070 4.696 4.640 -0.024 0.000 0.226 75 D C 0.178 176.479 176.300 0.002 0.000 1.119 75 D CA 0.466 54.447 54.000 -0.031 0.000 1.051 75 D CB 0.352 41.126 40.800 -0.044 0.000 1.106 75 D HN 0.287 nan 8.370 nan 0.000 0.491 76 K N 0.261 120.674 120.400 0.021 0.000 2.244 76 K HA 0.240 4.546 4.320 -0.024 0.000 0.200 76 K C 0.580 177.222 176.600 0.069 0.000 1.052 76 K CA 0.312 56.628 56.287 0.048 0.000 0.980 76 K CB 0.706 33.248 32.500 0.068 0.000 0.838 76 K HN 0.155 nan 8.250 nan 0.000 0.481 77 A N 1.823 124.682 122.820 0.066 0.000 2.410 77 A HA 0.502 4.808 4.320 -0.024 0.000 0.289 77 A C -0.605 177.092 177.584 0.189 0.000 1.200 77 A CA -0.677 51.457 52.037 0.162 0.000 0.751 77 A CB 0.747 19.694 19.000 -0.088 0.000 1.161 77 A HN 0.010 nan 8.150 nan 0.000 0.459 78 V N 0.502 120.543 119.914 0.212 0.000 3.130 78 V HA 0.807 4.913 4.120 -0.024 0.000 0.310 78 V C -0.844 175.258 176.094 0.013 0.000 1.158 78 V CA -0.999 61.376 62.300 0.126 0.000 1.029 78 V CB 2.011 33.837 31.823 0.004 0.000 1.057 78 V HN 0.814 nan 8.190 nan 0.000 0.436 79 L N 2.579 123.761 121.223 -0.069 0.000 2.365 79 L HA 0.789 5.115 4.340 -0.024 0.000 0.273 79 L C -0.643 176.121 176.870 -0.177 0.000 1.000 79 L CA -0.388 54.285 54.840 -0.279 0.000 0.819 79 L CB 1.911 43.578 42.059 -0.653 0.000 1.284 79 L HN 1.176 nan 8.230 nan 0.000 0.418 80 K N 2.606 122.896 120.400 -0.184 0.000 2.507 80 K HA 0.823 5.129 4.320 -0.024 0.000 0.284 80 K C -0.199 176.312 176.600 -0.149 0.000 1.038 80 K CA -0.314 55.906 56.287 -0.112 0.000 0.903 80 K CB 1.470 33.935 32.500 -0.058 0.000 1.531 80 K HN 0.731 nan 8.250 nan 0.000 0.430 81 G N -0.676 108.065 108.800 -0.099 0.000 2.693 81 G HA2 0.197 4.143 3.960 -0.024 0.000 0.226 81 G HA3 0.197 4.143 3.960 -0.024 0.000 0.226 81 G C 0.545 175.369 174.900 -0.127 0.000 1.354 81 G CA 0.285 45.330 45.100 -0.092 0.000 0.873 81 G HN 1.838 nan 8.290 nan 0.000 0.562 82 G N -1.068 107.684 108.800 -0.080 0.000 2.550 82 G HA2 0.002 3.948 3.960 -0.024 0.000 0.277 82 G HA3 0.002 3.948 3.960 -0.024 0.000 0.277 82 G C -0.453 174.441 174.900 -0.010 0.000 1.190 82 G CA 1.373 46.439 45.100 -0.057 0.000 0.971 82 G HN 1.599 nan 8.290 nan 0.000 0.559 83 P HA 0.240 nan 4.420 nan 0.000 0.249 83 P C 0.812 178.081 177.300 -0.051 0.000 1.229 83 P CA 0.264 63.362 63.100 -0.004 0.000 0.788 83 P CB 0.037 31.754 31.700 0.029 0.000 1.072 84 L N 0.468 121.625 121.223 -0.110 0.000 2.418 84 L HA 0.313 4.638 4.340 -0.024 0.000 0.265 84 L C 0.367 177.250 176.870 0.021 0.000 1.143 84 L CA -0.064 54.723 54.840 -0.089 0.000 0.809 84 L CB 0.264 42.178 42.059 -0.242 0.000 1.124 84 L HN -0.243 nan 8.230 nan 0.000 0.456 85 D N 2.069 122.539 120.400 0.116 0.000 2.453 85 D HA 0.543 5.169 4.640 -0.024 0.000 0.238 85 D C 0.293 176.662 176.300 0.114 0.000 1.088 85 D CA 0.432 54.486 54.000 0.090 0.000 0.854 85 D CB 1.718 42.557 40.800 0.065 0.000 1.076 85 D HN 0.762 nan 8.370 nan 0.000 0.533 86 G N 1.890 110.720 108.800 0.051 0.000 2.631 86 G HA2 -0.148 3.798 3.960 -0.024 0.000 0.504 86 G HA3 -0.148 3.798 3.960 -0.024 0.000 0.504 86 G C -0.482 174.442 174.900 0.040 0.000 1.306 86 G CA -0.915 44.171 45.100 -0.023 0.000 0.897 86 G HN 0.375 nan 8.290 nan 0.000 0.520 87 T N 0.859 115.361 114.554 -0.086 0.000 2.795 87 T HA 0.611 4.946 4.350 -0.024 0.000 0.282 87 T C -0.963 173.618 174.700 -0.198 0.000 0.980 87 T CA 0.110 62.170 62.100 -0.068 0.000 1.012 87 T CB 1.061 69.866 68.868 -0.106 0.000 0.936 87 T HN 0.483 nan 8.240 nan 0.000 0.457 88 Y N 2.057 122.253 120.300 -0.173 0.000 2.341 88 Y HA 0.468 5.003 4.550 -0.025 0.000 0.338 88 Y C 0.809 176.592 175.900 -0.195 0.000 0.965 88 Y CA -1.068 56.923 58.100 -0.182 0.000 1.108 88 Y CB 1.211 39.591 38.460 -0.134 0.000 1.180 88 Y HN 0.374 nan 8.280 nan 0.000 0.458 89 R N 2.613 122.901 120.500 -0.353 0.000 2.428 89 R HA 0.435 4.760 4.340 -0.024 0.000 0.294 89 R C -1.035 175.140 176.300 -0.209 0.000 1.000 89 R CA -1.198 54.687 56.100 -0.358 0.000 0.960 89 R CB 1.311 31.193 30.300 -0.696 0.000 1.076 89 R HN 0.529 nan 8.270 nan 0.000 0.475 90 L N 3.899 125.057 121.223 -0.108 0.000 2.418 90 L HA 0.118 4.444 4.340 -0.024 0.000 0.274 90 L C 0.456 177.229 176.870 -0.163 0.000 1.135 90 L CA 0.734 55.349 54.840 -0.374 0.000 0.870 90 L CB 0.405 42.106 42.059 -0.596 0.000 1.154 90 L HN 0.805 nan 8.230 nan 0.000 0.462 91 I N 2.647 123.186 120.570 -0.052 0.000 2.947 91 I HA 0.132 4.287 4.170 -0.024 0.000 0.263 91 I C -0.100 176.082 176.117 0.109 0.000 1.130 91 I CA 0.156 61.535 61.300 0.130 0.000 1.448 91 I CB 0.315 38.448 38.000 0.223 0.000 1.222 91 I HN 0.908 nan 8.210 nan 0.000 0.453 92 Q N 0.123 119.949 119.800 0.044 0.000 2.687 92 Q HA 0.406 4.732 4.340 -0.024 0.000 0.295 92 Q C -1.211 174.843 176.000 0.090 0.000 0.920 92 Q CA -0.767 55.090 55.803 0.090 0.000 0.766 92 Q CB 1.482 30.230 28.738 0.017 0.000 1.467 92 Q HN 0.152 nan 8.270 nan 0.000 0.415 93 F N -1.074 118.920 119.950 0.072 0.000 2.588 93 F HA 0.913 5.430 4.527 -0.017 0.000 0.310 93 F C -1.060 174.663 175.800 -0.128 0.000 1.082 93 F CA -0.565 57.370 58.000 -0.109 0.000 0.929 93 F CB 1.935 40.855 39.000 -0.134 0.000 1.254 93 F HN 0.884 nan 8.300 nan 0.000 0.455 94 H N 0.024 119.129 119.070 0.058 0.000 2.960 94 H HA 0.665 5.210 4.556 -0.017 0.000 0.323 94 H C -2.248 172.900 175.328 -0.300 0.000 1.326 94 H CA -1.040 54.904 56.048 -0.173 0.000 1.124 94 H CB 1.811 31.479 29.762 -0.157 0.000 1.853 94 H HN 0.627 nan 8.280 nan 0.000 0.536 95 F N -0.389 119.529 119.950 -0.053 0.000 2.631 95 F HA 0.507 5.015 4.527 -0.031 0.000 0.328 95 F C 0.065 175.896 175.800 0.052 0.000 1.067 95 F CA -0.739 57.331 58.000 0.116 0.000 0.969 95 F CB 1.626 40.849 39.000 0.372 0.000 1.332 95 F HN 0.437 nan 8.300 nan 0.000 0.490 96 H N 0.001 119.448 119.070 0.628 0.000 2.689 96 H HA 0.332 4.877 4.556 -0.019 0.000 0.346 96 H C -1.540 174.128 175.328 0.565 0.000 1.037 96 H CA -0.891 55.387 56.048 0.383 0.000 1.234 96 H CB 1.922 31.888 29.762 0.341 0.000 1.572 96 H HN 0.821 nan 8.280 nan 0.000 0.524 97 W N 2.006 123.585 121.300 0.465 0.000 3.038 97 W HA 0.725 5.359 4.660 -0.042 0.000 0.347 97 W C -0.638 176.115 176.519 0.390 0.000 1.219 97 W CA -1.332 56.239 57.345 0.377 0.000 1.142 97 W CB 0.535 30.231 29.460 0.394 0.000 1.484 97 W HN 0.654 nan 8.180 nan 0.000 0.586 98 G N -0.274 108.823 108.800 0.495 0.000 2.820 98 G HA2 0.423 4.369 3.960 -0.024 0.000 0.291 98 G HA3 0.423 4.369 3.960 -0.024 0.000 0.291 98 G C 0.248 175.389 174.900 0.401 0.000 1.323 98 G CA -0.406 44.943 45.100 0.415 0.000 1.055 98 G HN 0.867 nan 8.290 nan 0.000 0.520 99 S N -1.458 114.435 115.700 0.322 0.000 2.470 99 S HA 0.231 4.687 4.470 -0.024 0.000 0.225 99 S C 0.663 175.376 174.600 0.189 0.000 1.006 99 S CA 0.299 58.649 58.200 0.250 0.000 0.934 99 S CB -0.105 63.221 63.200 0.210 0.000 0.778 99 S HN 0.190 nan 8.310 nan 0.000 0.517 100 L N 1.497 122.822 121.223 0.170 0.000 2.283 100 L HA 0.527 4.853 4.340 -0.024 0.000 0.259 100 L C 0.386 177.310 176.870 0.091 0.000 1.027 100 L CA -0.468 54.438 54.840 0.110 0.000 0.828 100 L CB 1.099 43.211 42.059 0.088 0.000 1.380 100 L HN -0.055 nan 8.230 nan 0.000 0.425 101 D N 1.017 121.450 120.400 0.054 0.000 2.218 101 D HA -0.084 4.542 4.640 -0.024 0.000 0.204 101 D C 1.739 178.045 176.300 0.010 0.000 0.976 101 D CA 1.367 55.387 54.000 0.033 0.000 0.853 101 D CB 0.195 41.005 40.800 0.015 0.000 0.939 101 D HN 0.843 nan 8.370 nan 0.000 0.481 102 G N -0.017 108.783 108.800 -0.000 0.000 2.625 102 G HA2 -0.101 3.844 3.960 -0.024 0.000 0.214 102 G HA3 -0.101 3.844 3.960 -0.024 0.000 0.214 102 G C 0.554 175.407 174.900 -0.077 0.000 1.132 102 G CA 0.350 45.428 45.100 -0.037 0.000 0.782 102 G HN 0.410 nan 8.290 nan 0.000 0.538 103 Q N -3.804 115.955 119.800 -0.068 0.000 2.590 103 Q HA 0.619 4.945 4.340 -0.024 0.000 0.295 103 Q C 0.116 175.985 176.000 -0.218 0.000 0.973 103 Q CA -0.562 55.108 55.803 -0.222 0.000 0.768 103 Q CB 1.522 30.147 28.738 -0.190 0.000 1.479 103 Q HN 0.333 nan 8.270 nan 0.000 0.419 104 G N 0.489 108.929 108.800 -0.601 0.000 3.505 104 G HA2 -0.166 3.780 3.960 -0.024 0.000 0.210 104 G HA3 -0.166 3.780 3.960 -0.024 0.000 0.210 104 G C 0.104 174.887 174.900 -0.196 0.000 1.047 104 G CA 0.042 44.947 45.100 -0.325 0.000 0.884 104 G HN 1.142 nan 8.290 nan 0.000 0.434 105 S N 0.627 116.271 115.700 -0.094 0.000 2.584 105 S HA 0.510 4.966 4.470 -0.024 0.000 0.270 105 S C 0.875 175.509 174.600 0.056 0.000 1.346 105 S CA 0.852 59.156 58.200 0.174 0.000 1.018 105 S CB 1.964 65.397 63.200 0.389 0.000 0.899 105 S HN 0.414 nan 8.310 nan 0.000 0.542 106 E N 0.842 121.181 120.200 0.231 0.000 2.079 106 E HA 0.031 4.366 4.350 -0.024 0.000 0.191 106 E C -0.048 176.572 176.600 0.034 0.000 0.961 106 E CA 0.501 56.982 56.400 0.136 0.000 0.823 106 E CB -0.132 29.619 29.700 0.085 0.000 0.789 106 E HN 0.786 nan 8.360 nan 0.000 0.459 107 H N 0.419 119.628 119.070 0.232 0.000 2.615 107 H HA 0.143 4.685 4.556 -0.024 0.000 0.363 107 H C 0.024 175.515 175.328 0.271 0.000 1.148 107 H CA 0.423 56.613 56.048 0.236 0.000 1.401 107 H CB 1.036 30.994 29.762 0.326 0.000 1.461 107 H HN 0.022 nan 8.280 nan 0.000 0.588 108 T N -0.951 113.730 114.554 0.211 0.000 2.906 108 T HA 0.605 4.940 4.350 -0.024 0.000 0.295 108 T C -0.946 173.738 174.700 -0.027 0.000 1.061 108 T CA -1.002 61.115 62.100 0.028 0.000 1.000 108 T CB 1.200 70.033 68.868 -0.059 0.000 1.103 108 T HN 0.272 nan 8.240 nan 0.000 0.486 109 V N 2.591 122.442 119.914 -0.105 0.000 2.350 109 V HA 0.363 4.469 4.120 -0.024 0.000 0.285 109 V C -0.369 175.651 176.094 -0.124 0.000 1.014 109 V CA -0.579 61.640 62.300 -0.135 0.000 0.831 109 V CB 0.804 32.605 31.823 -0.036 0.000 1.000 109 V HN 1.124 nan 8.190 nan 0.000 0.433 110 D N 4.473 124.796 120.400 -0.129 0.000 2.751 110 D HA -0.185 4.441 4.640 -0.024 0.000 0.233 110 D C 1.016 177.269 176.300 -0.077 0.000 1.149 110 D CA 1.054 55.007 54.000 -0.079 0.000 0.682 110 D CB -0.451 40.325 40.800 -0.039 0.000 1.068 110 D HN 0.875 nan 8.370 nan 0.000 0.429 111 K N -2.845 117.499 120.400 -0.094 0.000 3.500 111 K HA -0.271 4.035 4.320 -0.024 0.000 0.313 111 K C 0.541 177.064 176.600 -0.128 0.000 1.338 111 K CA 1.323 57.553 56.287 -0.094 0.000 0.963 111 K CB -1.520 30.938 32.500 -0.069 0.000 1.267 111 K HN 0.593 nan 8.250 nan 0.000 0.448 112 K N 2.395 122.693 120.400 -0.171 0.000 2.276 112 K HA 0.186 4.492 4.320 -0.024 0.000 0.283 112 K C -0.506 175.891 176.600 -0.339 0.000 1.044 112 K CA -0.197 55.930 56.287 -0.267 0.000 0.944 112 K CB 0.660 32.957 32.500 -0.339 0.000 1.012 112 K HN -0.031 nan 8.250 nan 0.000 0.472 113 K N 3.619 123.815 120.400 -0.340 0.000 2.185 113 K HA 0.205 4.511 4.320 -0.024 0.000 0.269 113 K C -0.991 175.391 176.600 -0.362 0.000 0.987 113 K CA -0.664 55.443 56.287 -0.300 0.000 0.865 113 K CB 0.967 33.303 32.500 -0.275 0.000 1.090 113 K HN 0.414 nan 8.250 nan 0.000 0.450 114 Y N -0.013 120.171 120.300 -0.194 0.000 2.432 114 Y HA 0.194 4.729 4.550 -0.025 0.000 0.322 114 Y C 1.435 177.316 175.900 -0.032 0.000 1.246 114 Y CA -0.263 57.777 58.100 -0.099 0.000 1.268 114 Y CB 1.224 39.646 38.460 -0.063 0.000 1.276 114 Y HN 0.747 nan 8.280 nan 0.000 0.499 115 A N 1.193 124.131 122.820 0.197 0.000 1.978 115 A HA 0.256 4.562 4.320 -0.024 0.000 0.220 115 A C 0.869 178.580 177.584 0.212 0.000 1.170 115 A CA 1.887 54.010 52.037 0.143 0.000 0.636 115 A CB -0.581 18.483 19.000 0.106 0.000 0.810 115 A HN 0.779 nan 8.150 nan 0.000 0.448 116 A N -1.997 120.998 122.820 0.293 0.000 2.581 116 A HA 0.678 4.984 4.320 -0.024 0.000 0.290 116 A C -0.972 176.875 177.584 0.438 0.000 1.119 116 A CA -0.107 52.176 52.037 0.409 0.000 0.670 116 A CB 0.799 20.067 19.000 0.446 0.000 1.280 116 A HN 0.260 nan 8.150 nan 0.000 0.425 117 E N -0.049 120.438 120.200 0.478 0.000 2.291 117 E HA 0.474 4.810 4.350 -0.024 0.000 0.276 117 E C -2.119 174.577 176.600 0.160 0.000 0.896 117 E CA -0.655 55.931 56.400 0.311 0.000 0.774 117 E CB 1.703 31.579 29.700 0.293 0.000 1.227 117 E HN 0.696 nan 8.360 nan 0.000 0.413 118 L N 5.191 126.413 121.223 -0.002 0.000 2.260 118 L HA 0.393 4.719 4.340 -0.024 0.000 0.289 118 L C -1.459 175.275 176.870 -0.227 0.000 1.057 118 L CA -0.021 54.635 54.840 -0.308 0.000 0.811 118 L CB 0.418 42.322 42.059 -0.259 0.000 1.184 118 L HN 0.604 nan 8.230 nan 0.000 0.429 119 H N 5.464 124.390 119.070 -0.239 0.000 2.511 119 H HA 0.546 5.087 4.556 -0.025 0.000 0.328 119 H C -1.026 174.168 175.328 -0.223 0.000 1.044 119 H CA -0.885 55.073 56.048 -0.150 0.000 1.212 119 H CB 1.344 31.096 29.762 -0.018 0.000 1.428 119 H HN 0.472 nan 8.280 nan 0.000 0.483 120 L N 4.190 125.436 121.223 0.037 0.000 2.280 120 L HA 0.291 4.617 4.340 -0.024 0.000 0.287 120 L C -0.481 176.368 176.870 -0.036 0.000 1.023 120 L CA -0.715 54.116 54.840 -0.016 0.000 0.819 120 L CB 1.449 43.519 42.059 0.017 0.000 1.212 120 L HN 0.392 nan 8.230 nan 0.000 0.420 121 V N 2.827 122.681 119.914 -0.099 0.000 2.406 121 V HA 0.359 4.465 4.120 -0.024 0.000 0.272 121 V C -0.451 175.577 176.094 -0.110 0.000 1.043 121 V CA -0.542 61.756 62.300 -0.003 0.000 0.915 121 V CB 0.436 32.324 31.823 0.109 0.000 0.988 121 V HN 0.648 nan 8.190 nan 0.000 0.466 122 H N 3.592 122.739 119.070 0.129 0.000 2.690 122 H HA 0.654 5.197 4.556 -0.021 0.000 0.368 122 H C -0.706 174.840 175.328 0.363 0.000 1.150 122 H CA -0.727 55.416 56.048 0.159 0.000 1.174 122 H CB 1.576 31.387 29.762 0.083 0.000 1.684 122 H HN 0.786 nan 8.280 nan 0.000 0.538 123 W N 1.121 122.651 121.300 0.384 0.000 2.761 123 W HA 0.435 5.080 4.660 -0.025 0.000 0.340 123 W C -0.680 175.871 176.519 0.053 0.000 1.072 123 W CA -0.921 56.601 57.345 0.295 0.000 1.215 123 W CB 0.969 30.618 29.460 0.314 0.000 1.420 123 W HN 0.446 nan 8.180 nan 0.000 0.519 124 N N 3.038 121.763 118.700 0.041 0.000 2.438 124 N HA 0.000 4.726 4.740 -0.024 0.000 0.267 124 N C 0.556 176.050 175.510 -0.028 0.000 1.222 124 N CA 0.583 53.346 53.050 -0.478 0.000 0.930 124 N CB 0.871 39.081 38.487 -0.462 0.000 1.083 124 N HN 0.531 nan 8.380 nan 0.000 0.476 128 Y N 2.086 122.425 120.300 0.065 0.000 2.471 128 Y HA 0.341 4.877 4.550 -0.024 0.000 0.286 128 Y C 1.823 177.763 175.900 0.067 0.000 1.188 128 Y CA 0.674 58.808 58.100 0.056 0.000 1.286 128 Y CB 0.634 39.111 38.460 0.028 0.000 1.072 128 Y HN 0.525 nan 8.280 nan 0.000 0.517 129 G N 0.237 109.192 108.800 0.258 0.000 2.507 129 G HA2 -0.327 3.619 3.960 -0.024 0.000 0.240 129 G HA3 -0.327 3.619 3.960 -0.024 0.000 0.240 129 G C 0.195 175.121 174.900 0.043 0.000 1.119 129 G CA 0.775 45.992 45.100 0.194 0.000 0.664 129 G HN 0.471 nan 8.290 nan 0.000 0.516 130 D N -1.628 118.629 120.400 -0.239 0.000 2.626 130 D HA 0.436 5.062 4.640 -0.024 0.000 0.278 130 D C 0.761 176.534 176.300 -0.879 0.000 1.211 130 D CA -0.424 53.145 54.000 -0.717 0.000 0.903 130 D CB 0.567 41.162 40.800 -0.341 0.000 1.408 130 D HN 0.181 nan 8.370 nan 0.000 0.454 131 F N 1.164 120.423 119.950 -1.151 0.000 2.134 131 F HA 0.073 4.588 4.527 -0.021 0.000 0.299 131 F C 2.310 177.899 175.800 -0.351 0.000 1.097 131 F CA 2.376 59.901 58.000 -0.790 0.000 1.264 131 F CB -0.532 38.107 39.000 -0.601 0.000 1.001 131 F HN 0.563 nan 8.300 nan 0.000 0.479 132 G N -0.023 108.607 108.800 -0.284 0.000 2.469 132 G HA2 -0.325 3.620 3.960 -0.024 0.000 0.219 132 G HA3 -0.325 3.620 3.960 -0.024 0.000 0.219 132 G C 1.680 176.417 174.900 -0.272 0.000 1.150 132 G CA 1.142 46.102 45.100 -0.235 0.000 0.763 132 G HN 0.268 nan 8.290 nan 0.000 0.561 133 K N 0.515 120.771 120.400 -0.241 0.000 2.116 133 K HA 0.313 4.619 4.320 -0.024 0.000 0.203 133 K C 2.786 179.203 176.600 -0.305 0.000 1.052 133 K CA 0.956 57.123 56.287 -0.200 0.000 0.952 133 K CB -0.411 32.036 32.500 -0.089 0.000 0.729 133 K HN 0.221 nan 8.250 nan 0.000 0.446 134 A N 0.616 123.258 122.820 -0.296 0.000 1.933 134 A HA -0.126 4.180 4.320 -0.024 0.000 0.218 134 A C 2.034 179.394 177.584 -0.374 0.000 1.175 134 A CA 1.805 53.676 52.037 -0.276 0.000 0.628 134 A CB -0.893 18.074 19.000 -0.055 0.000 0.814 134 A HN 0.175 nan 8.150 nan 0.000 0.444 135 V N -2.986 116.644 119.914 -0.472 0.000 3.444 135 V HA -0.062 4.044 4.120 -0.024 0.000 0.271 135 V C 1.260 177.189 176.094 -0.275 0.000 1.188 135 V CA 1.494 63.553 62.300 -0.402 0.000 1.168 135 V CB -0.654 30.860 31.823 -0.515 0.000 0.810 135 V HN 0.508 nan 8.190 nan 0.000 0.500 136 Q N -0.070 119.550 119.800 -0.300 0.000 2.282 136 Q HA 0.323 4.649 4.340 -0.024 0.000 0.206 136 Q C 0.068 175.907 176.000 -0.269 0.000 0.878 136 Q CA 0.255 55.913 55.803 -0.241 0.000 0.944 136 Q CB 0.690 29.301 28.738 -0.212 0.000 1.100 136 Q HN 0.691 nan 8.270 nan 0.000 0.509 137 Q N 0.512 120.105 119.800 -0.346 0.000 2.377 137 Q HA 0.287 4.612 4.340 -0.024 0.000 0.271 137 Q C -1.846 174.071 176.000 -0.139 0.000 1.077 137 Q CA -2.005 53.600 55.803 -0.330 0.000 0.820 137 Q CB 1.767 30.008 28.738 -0.829 0.000 1.347 137 Q HN -0.125 nan 8.270 nan 0.000 0.444 138 P HA -0.149 nan 4.420 nan 0.000 0.220 138 P C 0.198 177.534 177.300 0.061 0.000 1.148 138 P CA 1.463 64.573 63.100 0.016 0.000 0.803 138 P CB 0.375 32.094 31.700 0.033 0.000 0.782 139 D N -1.938 118.535 120.400 0.121 0.000 2.571 139 D HA 0.133 4.759 4.640 -0.024 0.000 0.239 139 D C 1.680 178.185 176.300 0.342 0.000 1.267 139 D CA -0.300 53.831 54.000 0.218 0.000 0.823 139 D CB -1.037 39.904 40.800 0.236 0.000 1.056 139 D HN 0.024 nan 8.370 nan 0.000 0.494 140 G N 0.386 109.316 108.800 0.217 0.000 2.422 140 G HA2 0.063 4.009 3.960 -0.024 0.000 0.218 140 G HA3 0.063 4.009 3.960 -0.024 0.000 0.218 140 G C 0.660 175.747 174.900 0.313 0.000 1.140 140 G CA 0.426 45.654 45.100 0.212 0.000 0.775 140 G HN 0.285 nan 8.290 nan 0.000 0.545 141 L N -0.673 120.704 121.223 0.256 0.000 2.333 141 L HA 0.740 5.066 4.340 -0.024 0.000 0.263 141 L C -0.729 176.194 176.870 0.088 0.000 1.014 141 L CA -1.157 53.843 54.840 0.266 0.000 0.820 141 L CB 2.458 44.589 42.059 0.119 0.000 1.352 141 L HN 0.031 nan 8.230 nan 0.000 0.421 142 A N 1.727 124.550 122.820 0.005 0.000 2.411 142 A HA 0.710 5.016 4.320 -0.024 0.000 0.285 142 A C -1.159 176.290 177.584 -0.226 0.000 1.129 142 A CA -0.403 51.437 52.037 -0.328 0.000 0.736 142 A CB 1.368 19.906 19.000 -0.770 0.000 1.186 142 A HN 0.312 nan 8.150 nan 0.000 0.445 143 V N 3.355 122.992 119.914 -0.462 0.000 2.459 143 V HA 0.435 4.541 4.120 -0.024 0.000 0.295 143 V C -0.085 175.854 176.094 -0.257 0.000 1.029 143 V CA -0.524 61.511 62.300 -0.443 0.000 0.874 143 V CB 1.676 32.849 31.823 -1.083 0.000 0.985 143 V HN 0.808 nan 8.190 nan 0.000 0.438 144 L N 4.183 125.382 121.223 -0.040 0.000 2.262 144 L HA 0.690 5.016 4.340 -0.024 0.000 0.288 144 L C 0.641 177.578 176.870 0.111 0.000 1.035 144 L CA -0.141 54.704 54.840 0.008 0.000 0.820 144 L CB 1.026 43.109 42.059 0.040 0.000 1.204 144 L HN 0.845 nan 8.230 nan 0.000 0.424 145 G N 5.772 114.663 108.800 0.152 0.000 2.343 145 G HA2 0.634 4.580 3.960 -0.024 0.000 0.319 145 G HA3 0.634 4.580 3.960 -0.024 0.000 0.319 145 G C -0.822 174.028 174.900 -0.084 0.000 1.126 145 G CA -0.383 44.837 45.100 0.200 0.000 0.889 145 G HN 0.530 nan 8.290 nan 0.000 0.457 146 I N 1.623 122.119 120.570 -0.123 0.000 2.466 146 I HA 0.329 4.485 4.170 -0.024 0.000 0.289 146 I C -0.826 175.176 176.117 -0.192 0.000 1.026 146 I CA -0.667 60.523 61.300 -0.183 0.000 1.078 146 I CB 2.052 40.013 38.000 -0.065 0.000 1.249 146 I HN 0.244 nan 8.210 nan 0.000 0.429 147 F N 6.028 125.955 119.950 -0.038 0.000 2.389 147 F HA 0.441 4.954 4.527 -0.024 0.000 0.337 147 F C -0.119 175.622 175.800 -0.098 0.000 1.112 147 F CA -0.491 57.408 58.000 -0.169 0.000 1.192 147 F CB 0.728 39.303 39.000 -0.709 0.000 1.185 147 F HN 0.126 nan 8.300 nan 0.000 0.552 148 L N 3.373 124.734 121.223 0.230 0.000 2.333 148 L HA 0.448 4.774 4.340 -0.024 0.000 0.280 148 L C -0.296 176.701 176.870 0.211 0.000 1.004 148 L CA -0.755 54.197 54.840 0.187 0.000 0.820 148 L CB 1.697 43.876 42.059 0.201 0.000 1.247 148 L HN 0.602 nan 8.230 nan 0.000 0.416 149 K N 1.977 122.483 120.400 0.178 0.000 2.295 149 K HA 0.862 5.167 4.320 -0.024 0.000 0.239 149 K C -1.184 175.472 176.600 0.093 0.000 0.991 149 K CA -0.952 55.458 56.287 0.205 0.000 0.845 149 K CB 1.965 34.618 32.500 0.255 0.000 1.197 149 K HN 0.160 nan 8.250 nan 0.000 0.441 150 V N 0.991 120.943 119.914 0.064 0.000 2.439 150 V HA 0.587 4.693 4.120 -0.024 0.000 0.282 150 V C 0.460 176.567 176.094 0.022 0.000 1.039 150 V CA 0.315 62.626 62.300 0.019 0.000 0.913 150 V CB 0.422 32.244 31.823 -0.001 0.000 0.983 150 V HN 1.118 nan 8.190 nan 0.000 0.460 151 G N 3.234 112.041 108.800 0.011 0.000 2.947 151 G HA2 0.270 4.216 3.960 -0.024 0.000 0.115 151 G HA3 0.270 4.216 3.960 -0.024 0.000 0.115 151 G C -0.388 174.515 174.900 0.005 0.000 1.214 151 G CA -0.160 44.947 45.100 0.013 0.000 1.324 151 G HN 0.560 nan 8.290 nan 0.000 0.645 152 S N 0.650 116.356 115.700 0.010 0.000 2.603 152 S HA 0.623 5.079 4.470 -0.024 0.000 0.268 152 S C 0.764 175.368 174.600 0.006 0.000 1.317 152 S CA 0.200 58.405 58.200 0.007 0.000 1.012 152 S CB 1.258 64.464 63.200 0.011 0.000 0.926 152 S HN 1.213 nan 8.310 nan 0.000 0.539 153 A N 1.507 124.329 122.820 0.004 0.000 2.448 153 A HA 0.376 4.682 4.320 -0.024 0.000 0.239 153 A C 0.205 177.802 177.584 0.020 0.000 1.080 153 A CA 0.018 52.058 52.037 0.004 0.000 0.779 153 A CB -0.026 18.977 19.000 0.005 0.000 1.026 153 A HN 0.589 nan 8.150 nan 0.000 0.499 154 K N 2.456 122.875 120.400 0.031 0.000 2.473 154 K HA 0.385 4.691 4.320 -0.024 0.000 0.246 154 K C -1.981 174.663 176.600 0.073 0.000 1.011 154 K CA -2.191 54.130 56.287 0.055 0.000 0.984 154 K CB 1.187 33.733 32.500 0.075 0.000 1.250 154 K HN 0.334 nan 8.250 nan 0.000 0.454 155 P HA -0.211 nan 4.420 nan 0.000 0.214 155 P C 1.134 178.496 177.300 0.105 0.000 1.169 155 P CA 1.776 64.916 63.100 0.067 0.000 0.908 155 P CB 0.035 31.762 31.700 0.045 0.000 0.791 156 G N -0.471 108.392 108.800 0.106 0.000 2.516 156 G HA2 -0.213 3.733 3.960 -0.024 0.000 0.221 156 G HA3 -0.213 3.733 3.960 -0.024 0.000 0.221 156 G C 1.415 176.502 174.900 0.312 0.000 1.107 156 G CA 0.519 45.706 45.100 0.146 0.000 0.747 156 G HN 0.319 nan 8.290 nan 0.000 0.567 157 L N -0.537 120.858 121.223 0.286 0.000 2.554 157 L HA 0.349 4.675 4.340 -0.024 0.000 0.225 157 L C 2.413 179.452 176.870 0.281 0.000 1.104 157 L CA 0.807 55.858 54.840 0.351 0.000 0.866 157 L CB 0.182 42.401 42.059 0.267 0.000 1.047 157 L HN 0.160 nan 8.230 nan 0.000 0.468 158 Q N 0.337 120.265 119.800 0.214 0.000 2.124 158 Q HA -0.221 4.105 4.340 -0.024 0.000 0.202 158 Q C 2.040 178.145 176.000 0.175 0.000 0.977 158 Q CA 1.871 57.766 55.803 0.152 0.000 0.850 158 Q CB -0.049 28.753 28.738 0.107 0.000 0.901 158 Q HN 0.462 nan 8.270 nan 0.000 0.429 159 K N -0.965 119.594 120.400 0.264 0.000 2.103 159 K HA -0.132 4.174 4.320 -0.024 0.000 0.207 159 K C 1.959 178.729 176.600 0.282 0.000 1.048 159 K CA 1.514 57.979 56.287 0.296 0.000 0.930 159 K CB -0.144 32.600 32.500 0.408 0.000 0.716 159 K HN 0.090 nan 8.250 nan 0.000 0.444 160 V N 0.761 120.809 119.914 0.223 0.000 2.307 160 V HA -0.203 3.903 4.120 -0.024 0.000 0.245 160 V C 2.260 178.272 176.094 -0.137 0.000 1.045 160 V CA 1.368 63.666 62.300 -0.004 0.000 1.024 160 V CB -0.252 31.615 31.823 0.075 0.000 0.651 160 V HN 0.077 nan 8.190 nan 0.000 0.449 161 V N 0.306 120.211 119.914 -0.014 0.000 2.287 161 V HA -0.283 3.823 4.120 -0.024 0.000 0.248 161 V C 2.247 178.285 176.094 -0.093 0.000 1.053 161 V CA 2.289 64.555 62.300 -0.057 0.000 1.027 161 V CB -0.699 31.136 31.823 0.020 0.000 0.646 161 V HN 0.558 nan 8.190 nan 0.000 0.447 162 D N -0.716 119.668 120.400 -0.027 0.000 2.263 162 D HA -0.108 4.518 4.640 -0.024 0.000 0.208 162 D C 1.812 178.078 176.300 -0.056 0.000 0.971 162 D CA 1.040 55.026 54.000 -0.024 0.000 0.867 162 D CB 0.044 40.860 40.800 0.026 0.000 0.929 162 D HN 0.378 nan 8.370 nan 0.000 0.492 163 V N 0.174 120.027 119.914 -0.101 0.000 3.650 163 V HA 0.052 4.158 4.120 -0.024 0.000 0.271 163 V C 2.006 177.941 176.094 -0.264 0.000 1.281 163 V CA 0.233 62.442 62.300 -0.151 0.000 1.120 163 V CB -0.075 31.666 31.823 -0.137 0.000 0.856 163 V HN 0.105 nan 8.190 nan 0.000 0.443 164 L N -0.156 120.859 121.223 -0.346 0.000 2.081 164 L HA -0.200 4.126 4.340 -0.024 0.000 0.212 164 L C 2.316 179.026 176.870 -0.267 0.000 1.080 164 L CA 1.997 56.580 54.840 -0.428 0.000 0.754 164 L CB -0.657 41.090 42.059 -0.519 0.000 0.893 164 L HN 0.334 nan 8.230 nan 0.000 0.433 165 D N -0.460 119.829 120.400 -0.186 0.000 2.190 165 D HA -0.173 4.453 4.640 -0.024 0.000 0.200 165 D C 2.260 178.492 176.300 -0.114 0.000 0.992 165 D CA 1.426 55.350 54.000 -0.126 0.000 0.854 165 D CB 0.012 40.759 40.800 -0.088 0.000 0.936 165 D HN 0.206 nan 8.370 nan 0.000 0.462 166 S N -0.188 115.437 115.700 -0.124 0.000 2.522 166 S HA 0.023 4.479 4.470 -0.024 0.000 0.227 166 S C 1.548 176.082 174.600 -0.111 0.000 0.986 166 S CA 0.037 58.176 58.200 -0.102 0.000 0.929 166 S CB 0.162 63.306 63.200 -0.093 0.000 0.769 166 S HN 0.445 nan 8.310 nan 0.000 0.529 167 I N -1.955 118.524 120.570 -0.151 0.000 3.241 167 I HA 0.462 4.617 4.170 -0.024 0.000 0.333 167 I C 0.895 176.932 176.117 -0.133 0.000 1.534 167 I CA -0.450 60.765 61.300 -0.143 0.000 0.979 167 I CB 0.356 38.244 38.000 -0.188 0.000 1.497 167 I HN -0.157 nan 8.210 nan 0.000 0.530 168 K N 1.654 121.987 120.400 -0.111 0.000 2.063 168 K HA -0.088 4.218 4.320 -0.024 0.000 0.208 168 K C 0.879 177.445 176.600 -0.057 0.000 1.048 168 K CA 1.975 58.208 56.287 -0.090 0.000 0.928 168 K CB 0.024 32.483 32.500 -0.068 0.000 0.713 168 K HN 0.717 nan 8.250 nan 0.000 0.442 169 T N -1.561 112.965 114.554 -0.046 0.000 2.925 169 T HA 0.224 4.560 4.350 -0.024 0.000 0.285 169 T C -0.597 174.089 174.700 -0.024 0.000 1.021 169 T CA -1.081 61.006 62.100 -0.023 0.000 1.042 169 T CB 1.743 70.603 68.868 -0.014 0.000 1.037 169 T HN 0.107 nan 8.240 nan 0.000 0.481 170 K N 0.738 121.135 120.400 -0.006 0.000 2.473 170 K HA 0.256 4.562 4.320 -0.024 0.000 0.277 170 K C 1.410 177.995 176.600 -0.025 0.000 1.052 170 K CA 1.426 57.706 56.287 -0.012 0.000 1.114 170 K CB -0.824 31.680 32.500 0.007 0.000 0.869 170 K HN 1.133 nan 8.250 nan 0.000 0.481 171 G N 3.243 112.020 108.800 -0.038 0.000 2.254 171 G HA2 -0.202 3.744 3.960 -0.024 0.000 0.225 171 G HA3 -0.202 3.744 3.960 -0.024 0.000 0.225 171 G C -0.298 174.578 174.900 -0.041 0.000 1.003 171 G CA -0.254 44.824 45.100 -0.037 0.000 0.622 171 G HN 0.554 nan 8.290 nan 0.000 0.507 172 K N 1.492 121.864 120.400 -0.047 0.000 2.355 172 K HA 0.555 4.860 4.320 -0.024 0.000 0.270 172 K C 0.470 177.029 176.600 -0.067 0.000 1.003 172 K CA 0.801 57.055 56.287 -0.055 0.000 0.957 172 K CB 1.366 33.828 32.500 -0.064 0.000 0.939 172 K HN 0.956 nan 8.250 nan 0.000 0.482 173 S N -0.862 114.798 115.700 -0.067 0.000 2.550 173 S HA 0.798 5.254 4.470 -0.024 0.000 0.270 173 S C -1.426 173.133 174.600 -0.068 0.000 1.145 173 S CA -1.029 57.126 58.200 -0.075 0.000 0.852 173 S CB 2.119 65.282 63.200 -0.061 0.000 1.119 173 S HN 0.635 nan 8.310 nan 0.000 0.465 174 A N 1.365 124.140 122.820 -0.075 0.000 2.459 174 A HA 0.681 4.987 4.320 -0.024 0.000 0.296 174 A C -1.253 176.336 177.584 0.009 0.000 1.039 174 A CA -0.788 51.223 52.037 -0.042 0.000 0.698 174 A CB 0.867 19.828 19.000 -0.065 0.000 1.261 174 A HN 0.781 nan 8.150 nan 0.000 0.405 175 D N 0.644 121.059 120.400 0.025 0.000 2.525 175 D HA 0.245 4.871 4.640 -0.024 0.000 0.235 175 D C -0.921 175.467 176.300 0.148 0.000 1.137 175 D CA 1.579 55.609 54.000 0.049 0.000 0.868 175 D CB 0.266 41.079 40.800 0.022 0.000 1.180 175 D HN 0.365 nan 8.370 nan 0.000 0.465 176 F N 1.839 121.732 119.950 -0.095 0.000 3.065 176 F HA 0.112 4.633 4.527 -0.011 0.000 0.383 176 F C -0.283 175.459 175.800 -0.097 0.000 1.259 176 F CA -0.515 57.423 58.000 -0.103 0.000 1.217 176 F CB 0.485 39.389 39.000 -0.161 0.000 2.042 176 F HN 0.164 nan 8.300 nan 0.000 0.641 177 T N -0.729 113.693 114.554 -0.220 0.000 2.912 177 T HA 0.399 4.735 4.350 -0.024 0.000 0.280 177 T C 0.339 174.909 174.700 -0.216 0.000 0.989 177 T CA -0.290 61.697 62.100 -0.188 0.000 0.995 177 T CB 1.401 70.213 68.868 -0.092 0.000 1.077 177 T HN 0.521 nan 8.240 nan 0.000 0.531 178 N N -1.025 117.604 118.700 -0.118 0.000 2.754 178 N HA -0.176 4.550 4.740 -0.024 0.000 0.248 178 N C -1.195 174.271 175.510 -0.073 0.000 1.093 178 N CA 0.445 53.449 53.050 -0.077 0.000 0.699 178 N CB -1.639 36.804 38.487 -0.073 0.000 1.016 178 N HN 0.635 nan 8.380 nan 0.000 0.552 179 F N 1.275 121.092 119.950 -0.221 0.000 2.415 179 F HA 0.414 4.932 4.527 -0.015 0.000 0.348 179 F C -0.102 175.761 175.800 0.104 0.000 1.119 179 F CA -1.055 56.864 58.000 -0.135 0.000 1.069 179 F CB 0.976 39.798 39.000 -0.297 0.000 1.124 179 F HN -0.065 nan 8.300 nan 0.000 0.472 180 D N 8.366 128.315 120.400 -0.750 0.000 2.329 180 D HA 0.344 4.970 4.640 -0.024 0.000 0.232 180 D C -1.905 174.117 176.300 -0.464 0.000 1.088 180 D CA -2.603 51.174 54.000 -0.372 0.000 0.835 180 D CB 2.000 42.665 40.800 -0.225 0.000 1.078 180 D HN 0.242 nan 8.370 nan 0.000 0.495 181 P HA -0.051 nan 4.420 nan 0.000 0.222 181 P C 1.106 178.426 177.300 0.033 0.000 1.147 181 P CA 0.574 63.700 63.100 0.043 0.000 0.790 181 P CB 0.307 31.964 31.700 -0.071 0.000 0.780 182 R N -0.369 120.165 120.500 0.057 0.000 2.200 182 R HA -0.045 4.281 4.340 -0.024 0.000 0.234 182 R C 2.330 178.634 176.300 0.007 0.000 1.127 182 R CA 1.305 57.444 56.100 0.065 0.000 0.989 182 R CB -1.053 29.274 30.300 0.045 0.000 0.869 182 R HN 0.249 nan 8.270 nan 0.000 0.459 183 G N -0.006 108.768 108.800 -0.044 0.000 2.744 183 G HA2 -0.077 3.869 3.960 -0.024 0.000 0.211 183 G HA3 -0.077 3.869 3.960 -0.024 0.000 0.211 183 G C 1.111 176.035 174.900 0.041 0.000 1.143 183 G CA 0.093 45.181 45.100 -0.020 0.000 0.788 183 G HN 0.186 nan 8.290 nan 0.000 0.534 184 L N -0.109 121.138 121.223 0.042 0.000 2.693 184 L HA 0.412 4.738 4.340 -0.024 0.000 0.235 184 L C 0.377 177.264 176.870 0.027 0.000 1.127 184 L CA -0.179 54.693 54.840 0.052 0.000 0.914 184 L CB 0.089 42.155 42.059 0.012 0.000 1.193 184 L HN 0.031 nan 8.230 nan 0.000 0.502 185 L N 1.645 122.881 121.223 0.022 0.000 2.350 185 L HA 0.375 4.701 4.340 -0.024 0.000 0.275 185 L C -1.870 175.001 176.870 0.001 0.000 1.099 185 L CA -1.844 53.001 54.840 0.008 0.000 0.808 185 L CB 0.636 42.696 42.059 0.001 0.000 1.149 185 L HN -0.150 nan 8.230 nan 0.000 0.442 186 P HA 0.038 nan 4.420 nan 0.000 0.275 186 P C 0.226 177.510 177.300 -0.026 0.000 1.266 186 P CA -0.470 62.623 63.100 -0.013 0.000 0.793 186 P CB 0.712 32.398 31.700 -0.023 0.000 1.074 187 E N -0.089 120.094 120.200 -0.028 0.000 2.072 187 E HA -0.084 4.252 4.350 -0.024 0.000 0.191 187 E C 0.387 176.957 176.600 -0.049 0.000 0.985 187 E CA 0.626 57.005 56.400 -0.034 0.000 0.801 187 E CB -0.004 29.678 29.700 -0.030 0.000 0.750 187 E HN 0.342 nan 8.360 nan 0.000 0.452 188 S N -0.447 115.214 115.700 -0.065 0.000 2.578 188 S HA 0.302 4.758 4.470 -0.024 0.000 0.283 188 S C 0.376 174.924 174.600 -0.086 0.000 1.195 188 S CA -0.726 57.420 58.200 -0.089 0.000 1.050 188 S CB 1.131 64.251 63.200 -0.134 0.000 1.012 188 S HN 0.338 nan 8.310 nan 0.000 0.511 189 L N 2.668 123.849 121.223 -0.071 0.000 2.818 189 L HA 0.307 4.632 4.340 -0.024 0.000 0.243 189 L C -0.268 176.622 176.870 0.032 0.000 1.185 189 L CA -0.246 54.577 54.840 -0.029 0.000 0.988 189 L CB 0.036 42.077 42.059 -0.030 0.000 1.292 189 L HN 0.543 nan 8.230 nan 0.000 0.519 190 D N 1.272 121.609 120.400 -0.105 0.000 2.455 190 D HA 0.203 4.829 4.640 -0.024 0.000 0.241 190 D C -0.399 175.817 176.300 -0.139 0.000 1.138 190 D CA 0.731 54.602 54.000 -0.216 0.000 0.877 190 D CB 0.670 41.099 40.800 -0.620 0.000 1.187 190 D HN 0.130 nan 8.370 nan 0.000 0.451 191 Y N -1.144 119.103 120.300 -0.087 0.000 2.655 191 Y HA 0.660 5.196 4.550 -0.023 0.000 0.336 191 Y C -1.435 174.493 175.900 0.046 0.000 1.154 191 Y CA -1.448 56.618 58.100 -0.055 0.000 1.055 191 Y CB 1.173 39.632 38.460 -0.001 0.000 1.295 191 Y HN 0.217 nan 8.280 nan 0.000 0.465 192 W N 0.806 122.371 121.300 0.442 0.000 2.689 192 W HA 0.625 5.270 4.660 -0.025 0.000 0.340 192 W C -0.850 175.915 176.519 0.409 0.000 1.060 192 W CA -0.774 56.755 57.345 0.307 0.000 1.218 192 W CB 2.318 31.934 29.460 0.259 0.000 1.410 192 W HN 0.719 nan 8.180 nan 0.000 0.528 193 T N 2.678 117.578 114.554 0.576 0.000 2.933 193 T HA 0.673 5.009 4.350 -0.024 0.000 0.305 193 T C -1.693 173.259 174.700 0.419 0.000 1.092 193 T CA -0.206 62.155 62.100 0.434 0.000 1.008 193 T CB 1.387 70.479 68.868 0.373 0.000 1.102 193 T HN 0.337 nan 8.240 nan 0.000 0.469 194 Y N 1.722 122.156 120.300 0.223 0.000 2.641 194 Y HA 0.759 5.294 4.550 -0.024 0.000 0.333 194 Y C -3.321 172.706 175.900 0.212 0.000 1.174 194 Y CA -2.522 55.688 58.100 0.183 0.000 1.057 194 Y CB 0.630 39.183 38.460 0.155 0.000 1.322 194 Y HN 0.420 nan 8.280 nan 0.000 0.457 195 P HA 0.536 nan 4.420 nan 0.000 0.293 195 P C -0.412 176.990 177.300 0.170 0.000 1.313 195 P CA 0.289 63.432 63.100 0.071 0.000 0.787 195 P CB 1.719 33.492 31.700 0.121 0.000 0.910 196 G N 1.533 110.423 108.800 0.150 0.000 3.085 196 G HA2 0.692 4.638 3.960 -0.024 0.000 0.264 196 G HA3 0.692 4.638 3.960 -0.024 0.000 0.264 196 G C -0.920 174.174 174.900 0.323 0.000 1.206 196 G CA -0.457 44.857 45.100 0.356 0.000 0.809 196 G HN 0.610 nan 8.290 nan 0.000 0.592 197 S N -1.653 114.319 115.700 0.453 0.000 2.806 197 S HA 0.706 5.162 4.470 -0.024 0.000 0.306 197 S C -0.524 174.342 174.600 0.443 0.000 1.167 197 S CA -0.744 57.655 58.200 0.332 0.000 0.847 197 S CB 0.901 64.225 63.200 0.207 0.000 1.216 197 S HN 0.585 nan 8.310 nan 0.000 0.532 198 L N 1.978 123.344 121.223 0.238 0.000 2.485 198 L HA 0.212 4.538 4.340 -0.024 0.000 0.275 198 L C 1.738 178.762 176.870 0.257 0.000 1.207 198 L CA -0.192 54.786 54.840 0.232 0.000 0.855 198 L CB 0.451 42.564 42.059 0.091 0.000 1.114 198 L HN 0.909 nan 8.230 nan 0.000 0.485 199 E N 0.814 121.218 120.200 0.340 0.000 2.479 199 E HA 0.013 4.349 4.350 -0.024 0.000 0.193 199 E C 0.237 176.957 176.600 0.200 0.000 1.049 199 E CA 0.115 56.688 56.400 0.289 0.000 0.870 199 E CB -0.032 29.875 29.700 0.345 0.000 0.944 199 E HN 0.639 nan 8.360 nan 0.000 0.492 200 T N -1.771 112.762 114.554 -0.036 0.000 2.906 200 T HA 0.552 4.887 4.350 -0.024 0.000 0.295 200 T C -3.059 171.137 174.700 -0.840 0.000 1.061 200 T CA -2.555 59.213 62.100 -0.554 0.000 1.000 200 T CB 2.060 70.638 68.868 -0.482 0.000 1.103 200 T HN -0.302 nan 8.240 nan 0.000 0.486 201 P HA 0.132 nan 4.420 nan 0.000 0.265 201 P C -1.709 174.955 177.300 -1.061 0.000 1.187 201 P CA -1.031 61.032 63.100 -1.728 0.000 0.766 201 P CB 0.048 30.036 31.700 -2.854 0.000 0.820 202 P HA 0.067 nan 4.420 nan 0.000 0.256 202 P C 0.170 177.233 177.300 -0.394 0.000 1.335 202 P CA 0.132 62.823 63.100 -0.681 0.000 0.808 202 P CB -0.160 31.403 31.700 -0.229 0.000 1.305 203 L N -2.002 119.008 121.223 -0.355 0.000 3.948 203 L HA -0.213 4.113 4.340 -0.024 0.000 0.453 203 L C 0.358 177.208 176.870 -0.033 0.000 1.137 203 L CA 0.183 54.944 54.840 -0.132 0.000 0.881 203 L CB -2.182 39.821 42.059 -0.093 0.000 1.797 203 L HN 0.123 nan 8.230 nan 0.000 0.957 204 L N 0.621 121.817 121.223 -0.045 0.000 2.499 204 L HA 0.029 4.354 4.340 -0.024 0.000 0.273 204 L C 1.294 178.175 176.870 0.018 0.000 1.195 204 L CA 0.289 55.117 54.840 -0.021 0.000 0.882 204 L CB 0.175 42.198 42.059 -0.059 0.000 1.133 204 L HN 0.181 nan 8.230 nan 0.000 0.483 205 E N 2.719 122.937 120.200 0.030 0.000 2.148 205 E HA 0.043 4.379 4.350 -0.024 0.000 0.308 205 E C 0.349 176.967 176.600 0.031 0.000 1.278 205 E CA -0.219 56.215 56.400 0.057 0.000 1.368 205 E CB -0.002 29.735 29.700 0.063 0.000 1.229 205 E HN 0.751 nan 8.360 nan 0.000 0.494 206 C N -1.630 117.679 119.300 0.015 0.000 3.385 206 C HA 0.371 4.817 4.460 -0.024 0.000 0.288 206 C C 0.601 175.586 174.990 -0.009 0.000 1.429 206 C CA -0.657 58.354 59.018 -0.012 0.000 1.778 206 C CB -0.904 26.796 27.740 -0.066 0.000 2.503 206 C HN 0.123 nan 8.230 nan 0.000 0.646 207 V N 2.015 121.916 119.914 -0.021 0.000 2.547 207 V HA 0.498 4.604 4.120 -0.024 0.000 0.299 207 V C 0.051 176.054 176.094 -0.152 0.000 1.040 207 V CA 0.343 62.548 62.300 -0.158 0.000 0.913 207 V CB 1.759 33.350 31.823 -0.386 0.000 0.992 207 V HN 0.421 nan 8.190 nan 0.000 0.449 208 T N 3.959 118.365 114.554 -0.247 0.000 2.801 208 T HA 0.330 4.666 4.350 -0.024 0.000 0.306 208 T C -0.636 173.852 174.700 -0.354 0.000 1.020 208 T CA -0.127 61.840 62.100 -0.221 0.000 0.948 208 T CB 0.074 68.816 68.868 -0.210 0.000 0.962 208 T HN 0.559 nan 8.240 nan 0.000 0.465 209 W N 3.323 124.396 121.300 -0.378 0.000 2.272 209 W HA 0.582 5.225 4.660 -0.028 0.000 0.318 209 W C 0.058 176.449 176.519 -0.214 0.000 1.255 209 W CA -0.800 56.334 57.345 -0.351 0.000 1.200 209 W CB 0.527 29.665 29.460 -0.537 0.000 1.170 209 W HN 0.457 nan 8.180 nan 0.000 0.549 210 I N 4.435 125.055 120.570 0.083 0.000 2.521 210 I HA 0.176 4.332 4.170 -0.024 0.000 0.277 210 I C -0.897 175.286 176.117 0.110 0.000 1.054 210 I CA -0.784 60.537 61.300 0.034 0.000 1.117 210 I CB 0.774 38.633 38.000 -0.235 0.000 1.217 210 I HN -0.068 nan 8.210 nan 0.000 0.469 211 V N 6.422 126.473 119.914 0.228 0.000 2.370 211 V HA 0.390 4.496 4.120 -0.024 0.000 0.279 211 V C 0.427 176.669 176.094 0.247 0.000 1.029 211 V CA -0.655 61.747 62.300 0.169 0.000 0.870 211 V CB 1.393 33.300 31.823 0.141 0.000 0.984 211 V HN 0.478 nan 8.190 nan 0.000 0.451 212 L N 4.022 125.281 121.223 0.061 0.000 2.426 212 L HA 0.265 4.591 4.340 -0.024 0.000 0.271 212 L C 1.686 178.580 176.870 0.040 0.000 1.169 212 L CA -0.076 54.775 54.840 0.018 0.000 0.836 212 L CB 0.474 42.514 42.059 -0.033 0.000 1.112 212 L HN 0.727 nan 8.230 nan 0.000 0.465 213 K N 2.192 122.470 120.400 -0.204 0.000 2.025 213 K HA -0.110 4.196 4.320 -0.024 0.000 0.207 213 K C 0.730 177.314 176.600 -0.027 0.000 1.049 213 K CA 1.046 57.115 56.287 -0.364 0.000 0.933 213 K CB 0.181 32.142 32.500 -0.897 0.000 0.714 213 K HN 0.636 nan 8.250 nan 0.000 0.438 214 E N 2.429 122.576 120.200 -0.087 0.000 2.180 214 E HA 0.130 4.466 4.350 -0.024 0.000 0.283 214 E C -2.367 174.247 176.600 0.024 0.000 1.061 214 E CA -2.523 53.860 56.400 -0.029 0.000 0.861 214 E CB 0.946 30.600 29.700 -0.077 0.000 1.056 214 E HN 0.152 nan 8.360 nan 0.000 0.407 215 P HA 0.175 nan 4.420 nan 0.000 0.278 215 P C -0.312 177.014 177.300 0.044 0.000 1.258 215 P CA -0.308 62.813 63.100 0.034 0.000 0.811 215 P CB 0.817 32.483 31.700 -0.056 0.000 1.063 216 I N -1.633 118.972 120.570 0.057 0.000 2.607 216 I HA 0.624 4.780 4.170 -0.024 0.000 0.305 216 I C -0.073 176.089 176.117 0.074 0.000 0.995 216 I CA -0.912 60.425 61.300 0.062 0.000 1.148 216 I CB 1.920 39.961 38.000 0.068 0.000 1.323 216 I HN 0.256 nan 8.210 nan 0.000 0.461 217 S N 4.325 120.061 115.700 0.060 0.000 2.509 217 S HA 0.833 5.289 4.470 -0.024 0.000 0.297 217 S C -0.325 174.296 174.600 0.035 0.000 1.118 217 S CA -0.574 57.658 58.200 0.053 0.000 1.074 217 S CB 1.714 64.941 63.200 0.044 0.000 1.038 217 S HN 1.033 nan 8.310 nan 0.000 0.498 218 V N -0.421 119.500 119.914 0.011 0.000 2.962 218 V HA 0.892 4.998 4.120 -0.024 0.000 0.313 218 V C 0.000 176.067 176.094 -0.045 0.000 1.099 218 V CA -0.771 61.512 62.300 -0.029 0.000 0.971 218 V CB 1.358 33.127 31.823 -0.089 0.000 1.028 218 V HN 1.183 nan 8.190 nan 0.000 0.430 219 S N 1.610 117.277 115.700 -0.055 0.000 2.617 219 S HA 0.298 4.754 4.470 -0.024 0.000 0.269 219 S C 1.257 175.808 174.600 -0.081 0.000 1.292 219 S CA 0.398 58.568 58.200 -0.050 0.000 1.010 219 S CB 1.264 64.442 63.200 -0.036 0.000 0.944 219 S HN 1.279 nan 8.310 nan 0.000 0.536 220 S N 1.030 116.694 115.700 -0.059 0.000 2.383 220 S HA -0.136 4.320 4.470 -0.024 0.000 0.229 220 S C 1.848 176.397 174.600 -0.085 0.000 1.030 220 S CA 1.510 59.670 58.200 -0.065 0.000 1.002 220 S CB -0.657 62.520 63.200 -0.037 0.000 0.829 220 S HN 0.825 nan 8.310 nan 0.000 0.467 221 E N 0.969 121.126 120.200 -0.071 0.000 2.208 221 E HA -0.114 4.221 4.350 -0.024 0.000 0.193 221 E C 1.949 178.488 176.600 -0.102 0.000 0.988 221 E CA 0.659 57.018 56.400 -0.069 0.000 0.828 221 E CB -0.624 29.048 29.700 -0.046 0.000 0.763 221 E HN 0.641 nan 8.360 nan 0.000 0.478 222 Q N 0.708 120.428 119.800 -0.134 0.000 1.990 222 Q HA -0.056 4.270 4.340 -0.024 0.000 0.200 222 Q C 2.422 178.196 176.000 -0.377 0.000 0.980 222 Q CA 1.476 57.163 55.803 -0.193 0.000 0.832 222 Q CB -0.209 28.424 28.738 -0.176 0.000 0.897 222 Q HN 0.201 nan 8.270 nan 0.000 0.427 223 V N 1.086 120.733 119.914 -0.444 0.000 2.407 223 V HA -0.238 3.868 4.120 -0.024 0.000 0.248 223 V C 2.046 177.931 176.094 -0.348 0.000 1.055 223 V CA 1.402 63.333 62.300 -0.615 0.000 1.049 223 V CB -0.337 31.248 31.823 -0.397 0.000 0.662 223 V HN 0.354 nan 8.190 nan 0.000 0.455 224 L N -0.449 120.662 121.223 -0.187 0.000 2.042 224 L HA -0.245 4.081 4.340 -0.024 0.000 0.210 224 L C 2.673 179.496 176.870 -0.078 0.000 1.076 224 L CA 2.220 57.004 54.840 -0.093 0.000 0.749 224 L CB -0.543 41.481 42.059 -0.058 0.000 0.893 224 L HN 0.300 nan 8.230 nan 0.000 0.432 225 K N -0.867 119.479 120.400 -0.090 0.000 2.152 225 K HA -0.193 4.113 4.320 -0.024 0.000 0.206 225 K C 1.963 178.527 176.600 -0.060 0.000 1.048 225 K CA 1.311 57.559 56.287 -0.065 0.000 0.933 225 K CB -0.136 32.327 32.500 -0.062 0.000 0.721 225 K HN 0.082 nan 8.250 nan 0.000 0.447 226 F N 1.116 120.800 119.950 -0.444 0.000 2.134 226 F HA -0.101 4.420 4.527 -0.010 0.000 0.299 226 F C 1.962 177.487 175.800 -0.459 0.000 1.097 226 F CA 1.151 58.694 58.000 -0.763 0.000 1.264 226 F CB -0.471 37.698 39.000 -1.386 0.000 1.001 226 F HN -0.073 nan 8.300 nan 0.000 0.479 227 R N 0.128 120.625 120.500 -0.004 0.000 2.328 227 R HA -0.077 4.248 4.340 -0.024 0.000 0.207 227 R C 1.587 177.958 176.300 0.118 0.000 1.056 227 R CA 0.564 56.780 56.100 0.193 0.000 1.016 227 R CB -0.178 30.215 30.300 0.156 0.000 0.872 227 R HN 0.258 nan 8.270 nan 0.000 0.471 228 K N -0.036 120.386 120.400 0.037 0.000 2.404 228 K HA 0.075 4.381 4.320 -0.024 0.000 0.194 228 K C 0.013 176.604 176.600 -0.015 0.000 1.023 228 K CA -0.037 56.251 56.287 0.002 0.000 1.094 228 K CB 0.329 32.809 32.500 -0.032 0.000 0.841 228 K HN -0.045 nan 8.250 nan 0.000 0.523 229 L N 1.287 122.509 121.223 -0.000 0.000 2.466 229 L HA 0.091 4.417 4.340 -0.024 0.000 0.257 229 L C -0.010 176.835 176.870 -0.041 0.000 1.189 229 L CA 0.387 55.213 54.840 -0.023 0.000 0.813 229 L CB 0.411 42.487 42.059 0.029 0.000 1.118 229 L HN 0.054 nan 8.230 nan 0.000 0.471 230 N N 0.236 118.904 118.700 -0.053 0.000 2.284 230 N HA 0.276 5.001 4.740 -0.024 0.000 0.300 230 N C 0.006 175.508 175.510 -0.014 0.000 1.047 230 N CA -0.619 52.408 53.050 -0.038 0.000 0.821 230 N CB 1.521 40.014 38.487 0.010 0.000 1.337 230 N HN 0.330 nan 8.380 nan 0.000 0.482 231 F N 0.754 120.734 119.950 0.050 0.000 2.128 231 F HA -0.055 4.436 4.527 -0.060 0.000 0.295 231 F C 1.728 177.528 175.800 0.000 0.000 1.100 231 F CA 0.427 58.445 58.000 0.031 0.000 1.260 231 F CB -0.276 38.750 39.000 0.043 0.000 1.009 231 F HN 0.513 nan 8.300 nan 0.000 0.476 232 N N 0.986 119.808 118.700 0.204 0.000 2.415 232 N HA 0.103 4.828 4.740 -0.024 0.000 0.248 232 N C 0.362 175.904 175.510 0.052 0.000 1.271 232 N CA 0.440 53.550 53.050 0.100 0.000 0.913 232 N CB 0.698 39.236 38.487 0.084 0.000 1.129 232 N HN 0.135 nan 8.380 nan 0.000 0.444 233 G N -0.444 108.373 108.800 0.028 0.000 2.504 233 G HA2 0.105 4.051 3.960 -0.024 0.000 0.288 233 G HA3 0.105 4.051 3.960 -0.024 0.000 0.288 233 G C -0.428 174.477 174.900 0.007 0.000 1.182 233 G CA -0.609 44.496 45.100 0.009 0.000 0.894 233 G HN 0.769 nan 8.290 nan 0.000 0.521 234 E N -0.233 119.966 120.200 -0.002 0.000 2.493 234 E HA 0.328 4.664 4.350 -0.024 0.000 0.255 234 E C 1.229 177.828 176.600 -0.002 0.000 0.999 234 E CA 0.979 57.376 56.400 -0.004 0.000 0.934 234 E CB -0.137 29.557 29.700 -0.010 0.000 0.940 234 E HN 1.024 nan 8.360 nan 0.000 0.473 235 G N 3.744 112.545 108.800 0.001 0.000 2.159 235 G HA2 -0.226 3.719 3.960 -0.024 0.000 0.227 235 G HA3 -0.226 3.719 3.960 -0.024 0.000 0.227 235 G C -0.206 174.696 174.900 0.004 0.000 0.986 235 G CA 0.140 45.240 45.100 0.001 0.000 0.651 235 G HN 0.576 nan 8.290 nan 0.000 0.523 236 E N 0.498 120.703 120.200 0.009 0.000 2.263 236 E HA 0.527 4.862 4.350 -0.024 0.000 0.264 236 E C -2.603 174.009 176.600 0.020 0.000 0.923 236 E CA -2.304 54.104 56.400 0.013 0.000 0.802 236 E CB 1.544 31.253 29.700 0.015 0.000 1.228 236 E HN 0.067 nan 8.360 nan 0.000 0.417 237 P HA -0.090 nan 4.420 nan 0.000 0.264 237 P C -0.773 176.552 177.300 0.042 0.000 1.183 237 P CA 0.338 63.455 63.100 0.029 0.000 0.763 237 P CB 0.386 32.103 31.700 0.027 0.000 0.807 238 E N 2.020 122.247 120.200 0.044 0.000 2.223 238 E HA 0.053 4.389 4.350 -0.024 0.000 0.282 238 E C -0.472 176.177 176.600 0.081 0.000 1.046 238 E CA -0.271 56.162 56.400 0.055 0.000 0.857 238 E CB 0.336 30.060 29.700 0.040 0.000 1.055 238 E HN 0.355 nan 8.360 nan 0.000 0.409 239 E N 5.804 126.073 120.200 0.115 0.000 2.149 239 E HA 0.190 4.526 4.350 -0.024 0.000 0.255 239 E C -0.727 175.972 176.600 0.165 0.000 0.888 239 E CA -0.590 55.923 56.400 0.188 0.000 0.742 239 E CB 0.673 30.535 29.700 0.270 0.000 1.164 239 E HN 0.567 nan 8.360 nan 0.000 0.422 240 L N 4.090 125.379 121.223 0.110 0.000 2.485 240 L HA 0.110 4.436 4.340 -0.024 0.000 0.275 240 L C 0.820 177.596 176.870 -0.157 0.000 1.207 240 L CA 0.423 55.278 54.840 0.025 0.000 0.855 240 L CB 0.381 42.481 42.059 0.069 0.000 1.114 240 L HN 0.577 nan 8.230 nan 0.000 0.485 241 M N 5.907 125.289 119.600 -0.362 0.000 2.201 241 M HA 0.400 4.866 4.480 -0.024 0.000 0.345 241 M C -0.836 175.311 176.300 -0.255 0.000 1.352 241 M CA -0.375 54.350 55.300 -0.959 0.000 1.218 241 M CB 0.073 32.272 32.600 -0.668 0.000 1.512 241 M HN 0.474 nan 8.290 nan 0.000 0.447 242 V N 1.296 121.062 119.914 -0.248 0.000 3.147 242 V HA 0.541 4.647 4.120 -0.024 0.000 0.306 242 V C -0.526 175.580 176.094 0.021 0.000 1.209 242 V CA -0.963 61.337 62.300 0.000 0.000 1.023 242 V CB 1.930 33.875 31.823 0.204 0.000 1.059 242 V HN 0.775 nan 8.190 nan 0.000 0.435 243 D N 2.536 122.986 120.400 0.084 0.000 2.697 243 D HA -0.157 4.469 4.640 -0.024 0.000 0.235 243 D C 0.292 176.413 176.300 -0.297 0.000 1.167 243 D CA 1.448 55.505 54.000 0.094 0.000 0.656 243 D CB -0.863 39.990 40.800 0.088 0.000 1.025 243 D HN 1.073 nan 8.370 nan 0.000 0.419 244 N N 0.255 118.730 118.700 -0.375 0.000 2.714 244 N HA 0.064 4.790 4.740 -0.024 0.000 0.298 244 N C -0.240 174.969 175.510 -0.501 0.000 1.298 244 N CA -0.651 51.781 53.050 -1.030 0.000 1.007 244 N CB -0.334 37.736 38.487 -0.696 0.000 1.318 244 N HN 0.433 nan 8.380 nan 0.000 0.516 245 W N -0.333 120.846 121.300 -0.201 0.000 2.819 245 W HA 0.538 5.184 4.660 -0.024 0.000 0.337 245 W C -0.584 176.070 176.519 0.225 0.000 1.077 245 W CA -1.057 56.339 57.345 0.084 0.000 1.226 245 W CB 0.744 30.253 29.460 0.081 0.000 1.419 245 W HN -0.125 nan 8.180 nan 0.000 0.502 246 R N 3.142 123.880 120.500 0.397 0.000 2.349 246 R HA 0.451 4.777 4.340 -0.024 0.000 0.299 246 R C -2.342 174.112 176.300 0.257 0.000 1.027 246 R CA -1.421 54.798 56.100 0.199 0.000 0.958 246 R CB 1.198 31.611 30.300 0.188 0.000 1.047 246 R HN 0.095 nan 8.270 nan 0.000 0.468 247 P HA 0.065 nan 4.420 nan 0.000 0.271 247 P C -1.116 176.219 177.300 0.057 0.000 1.218 247 P CA -0.142 63.070 63.100 0.187 0.000 0.780 247 P CB 1.024 32.753 31.700 0.049 0.000 0.901 248 A N 2.963 125.805 122.820 0.036 0.000 2.531 248 A HA 0.121 4.427 4.320 -0.024 0.000 0.236 248 A C 0.296 177.846 177.584 -0.058 0.000 1.062 248 A CA 0.208 52.215 52.037 -0.050 0.000 0.760 248 A CB -0.282 18.680 19.000 -0.063 0.000 0.995 248 A HN 0.431 nan 8.150 nan 0.000 0.501 249 Q N 0.781 120.533 119.800 -0.080 0.000 2.195 249 Q HA 0.468 4.794 4.340 -0.024 0.000 0.250 249 Q C -2.495 173.464 176.000 -0.068 0.000 0.988 249 Q CA -2.056 53.710 55.803 -0.061 0.000 0.911 249 Q CB -0.033 28.680 28.738 -0.040 0.000 1.258 249 Q HN 0.489 nan 8.270 nan 0.000 0.475 250 P HA 0.006 nan 4.420 nan 0.000 0.267 250 P C 0.510 177.780 177.300 -0.049 0.000 1.205 250 P CA -0.161 62.910 63.100 -0.049 0.000 0.765 250 P CB 0.462 32.141 31.700 -0.036 0.000 0.828 251 L N 3.771 124.955 121.223 -0.065 0.000 2.083 251 L HA -0.080 4.246 4.340 -0.024 0.000 0.209 251 L C 0.574 177.430 176.870 -0.022 0.000 1.083 251 L CA 1.365 56.164 54.840 -0.068 0.000 0.752 251 L CB -1.080 40.922 42.059 -0.096 0.000 0.899 251 L HN 0.426 nan 8.230 nan 0.000 0.433 252 K N 1.314 121.704 120.400 -0.017 0.000 3.689 252 K HA -0.325 3.981 4.320 -0.024 0.000 0.276 252 K C 0.794 177.400 176.600 0.010 0.000 0.932 252 K CA 0.659 56.945 56.287 -0.001 0.000 0.758 252 K CB -1.812 30.693 32.500 0.008 0.000 1.500 252 K HN 0.861 nan 8.250 nan 0.000 0.448 253 N N -2.424 116.279 118.700 0.006 0.000 2.430 253 N HA -0.292 4.434 4.740 -0.024 0.000 0.206 253 N C -0.235 175.290 175.510 0.025 0.000 1.257 253 N CA 1.183 54.241 53.050 0.014 0.000 2.683 253 N CB -0.905 37.593 38.487 0.020 0.000 0.842 253 N HN 0.412 nan 8.380 nan 0.000 0.455 254 R N 2.016 122.538 120.500 0.037 0.000 2.802 254 R HA 0.010 4.336 4.340 -0.024 0.000 0.264 254 R C 0.188 176.515 176.300 0.046 0.000 0.996 254 R CA 0.947 57.085 56.100 0.064 0.000 1.123 254 R CB 0.137 30.499 30.300 0.103 0.000 0.996 254 R HN 0.466 nan 8.270 nan 0.000 0.444 255 Q N 1.877 121.721 119.800 0.074 0.000 2.353 255 Q HA 0.372 4.698 4.340 -0.024 0.000 0.268 255 Q C -1.175 174.885 176.000 0.099 0.000 1.045 255 Q CA -0.641 55.197 55.803 0.059 0.000 0.811 255 Q CB 1.412 30.182 28.738 0.053 0.000 1.305 255 Q HN 0.492 nan 8.270 nan 0.000 0.447 256 I N 3.698 124.308 120.570 0.066 0.000 2.331 256 I HA 0.326 4.482 4.170 -0.024 0.000 0.292 256 I C -0.388 175.802 176.117 0.123 0.000 0.998 256 I CA -0.418 60.954 61.300 0.120 0.000 1.267 256 I CB 1.303 39.307 38.000 0.006 0.000 1.386 256 I HN 0.427 nan 8.210 nan 0.000 0.476 257 K N 4.850 125.351 120.400 0.168 0.000 2.156 257 K HA 0.845 5.151 4.320 -0.024 0.000 0.250 257 K C -0.756 175.911 176.600 0.112 0.000 0.955 257 K CA -0.738 55.605 56.287 0.092 0.000 0.855 257 K CB 2.116 34.637 32.500 0.036 0.000 1.101 257 K HN 0.632 nan 8.250 nan 0.000 0.434 258 A N 0.459 123.247 122.820 -0.054 0.000 2.350 258 A HA 0.353 4.658 4.320 -0.024 0.000 0.324 258 A C 0.307 177.654 177.584 -0.395 0.000 1.118 258 A CA -0.702 51.165 52.037 -0.284 0.000 0.783 258 A CB 1.080 19.746 19.000 -0.558 0.000 1.236 258 A HN 0.747 nan 8.150 nan 0.000 0.457 259 S N 0.403 115.816 115.700 -0.478 0.000 2.597 259 S HA 0.449 4.905 4.470 -0.024 0.000 0.224 259 S C 0.059 174.728 174.600 0.115 0.000 0.955 259 S CA 0.033 58.008 58.200 -0.375 0.000 0.933 259 S CB -0.959 61.749 63.200 -0.820 0.000 0.788 259 S HN 1.168 nan 8.310 nan 0.000 0.488 260 F N 0.000 119.983 119.950 0.055 0.000 2.286 260 F HA 0.000 4.513 4.527 -0.024 0.000 0.279 260 F CA 0.000 58.047 58.000 0.079 0.000 1.383 260 F CB 0.000 38.929 39.000 -0.118 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574