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 1cvf_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFA FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL 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 0.000 176.437 176.519 -0.137 0.000 1.175 5 W CA 0.000 57.291 57.345 -0.090 0.000 1.226 5 W CB 0.000 29.221 29.460 -0.399 0.000 1.126 6 G N 0.642 109.572 108.800 0.216 0.000 2.677 6 G HA2 0.510 4.456 3.960 -0.024 0.000 0.283 6 G HA3 0.510 4.456 3.960 -0.024 0.000 0.283 6 G C -1.990 172.848 174.900 -0.104 0.000 1.221 6 G CA -0.420 44.593 45.100 -0.144 0.000 0.851 6 G HN 0.479 nan 8.290 nan 0.000 0.504 7 Y N 0.647 120.939 120.300 -0.014 0.000 2.641 7 Y HA 0.464 4.992 4.550 -0.036 0.000 0.248 7 Y C 1.497 177.325 175.900 -0.119 0.000 1.170 7 Y CA -0.189 57.887 58.100 -0.040 0.000 1.201 7 Y CB 1.058 39.491 38.460 -0.045 0.000 1.232 7 Y HN 0.650 nan 8.280 nan 0.000 0.537 8 G N 0.070 108.852 108.800 -0.031 0.000 2.547 8 G HA2 0.176 4.122 3.960 -0.024 0.000 0.291 8 G HA3 0.176 4.122 3.960 -0.024 0.000 0.291 8 G C 0.702 175.563 174.900 -0.065 0.000 1.211 8 G CA -0.414 44.661 45.100 -0.042 0.000 0.950 8 G HN 0.119 nan 8.290 nan 0.000 0.504 9 K N -1.168 119.165 120.400 -0.111 0.000 2.211 9 K HA -0.057 4.249 4.320 -0.024 0.000 0.203 9 K C 1.838 178.218 176.600 -0.366 0.000 1.050 9 K CA 1.541 57.691 56.287 -0.229 0.000 0.945 9 K CB -0.188 32.120 32.500 -0.319 0.000 0.732 9 K HN 0.681 nan 8.250 nan 0.000 0.451 10 H N -1.386 117.619 119.070 -0.108 0.000 2.582 10 H HA 0.123 4.664 4.556 -0.026 0.000 0.269 10 H C 0.418 175.347 175.328 -0.664 0.000 0.962 10 H CA 0.912 56.772 56.048 -0.313 0.000 1.230 10 H CB 0.336 29.996 29.762 -0.170 0.000 1.445 10 H HN 0.333 nan 8.280 nan 0.000 0.528 11 N N -0.111 118.450 118.700 -0.230 0.000 2.241 11 N HA 0.103 4.829 4.740 -0.024 0.000 0.238 11 N C 0.654 176.255 175.510 0.151 0.000 1.244 11 N CA 0.174 53.170 53.050 -0.090 0.000 0.880 11 N CB -0.033 38.446 38.487 -0.014 0.000 1.179 11 N HN 0.144 nan 8.380 nan 0.000 0.513 12 G N 1.465 110.311 108.800 0.078 0.000 2.683 12 G HA2 0.225 4.171 3.960 -0.024 0.000 0.260 12 G HA3 0.225 4.171 3.960 -0.024 0.000 0.260 12 G C -1.380 173.253 174.900 -0.445 0.000 1.238 12 G CA -0.905 44.168 45.100 -0.044 0.000 0.934 12 G HN -0.044 nan 8.290 nan 0.000 0.534 13 P HA -0.195 nan 4.420 nan 0.000 0.218 13 P C 1.795 178.595 177.300 -0.832 0.000 1.152 13 P CA 1.751 63.881 63.100 -1.617 0.000 0.857 13 P CB 0.114 31.203 31.700 -1.019 0.000 0.787 14 E N -1.231 118.719 120.200 -0.416 0.000 2.409 14 E HA -0.215 4.121 4.350 -0.024 0.000 0.198 14 E C 1.332 177.856 176.600 -0.127 0.000 1.024 14 E CA 1.369 57.626 56.400 -0.239 0.000 0.861 14 E CB -1.067 28.489 29.700 -0.241 0.000 0.788 14 E HN 0.475 nan 8.360 nan 0.000 0.521 15 H N -1.520 117.541 119.070 -0.014 0.000 2.639 15 H HA 0.055 4.598 4.556 -0.022 0.000 0.267 15 H C 1.152 176.573 175.328 0.156 0.000 0.958 15 H CA 0.221 56.314 56.048 0.074 0.000 1.221 15 H CB 0.019 29.833 29.762 0.087 0.000 1.446 15 H HN 0.194 nan 8.280 nan 0.000 0.512 16 W N 2.069 123.469 121.300 0.167 0.000 2.364 16 W HA -0.151 4.497 4.660 -0.021 0.000 0.281 16 W C 2.331 178.931 176.519 0.137 0.000 1.219 16 W CA 1.309 58.744 57.345 0.149 0.000 1.220 16 W CB -1.307 28.178 29.460 0.042 0.000 1.127 16 W HN 0.582 nan 8.180 nan 0.000 0.556 17 H N -0.517 118.716 119.070 0.271 0.000 2.489 17 H HA -0.077 4.465 4.556 -0.023 0.000 0.295 17 H C 1.795 177.187 175.328 0.106 0.000 1.082 17 H CA 1.902 58.047 56.048 0.161 0.000 1.295 17 H CB -0.603 29.205 29.762 0.077 0.000 1.380 17 H HN 0.052 nan 8.280 nan 0.000 0.548 18 K N 0.248 120.365 120.400 -0.472 0.000 2.057 18 K HA -0.104 4.202 4.320 -0.024 0.000 0.206 18 K C 1.294 177.787 176.600 -0.179 0.000 1.050 18 K CA 1.527 57.619 56.287 -0.325 0.000 0.935 18 K CB 0.124 32.451 32.500 -0.289 0.000 0.715 18 K HN 0.462 nan 8.250 nan 0.000 0.439 19 D N -0.664 119.619 120.400 -0.195 0.000 2.327 19 D HA 0.035 4.660 4.640 -0.024 0.000 0.205 19 D C -0.279 175.582 176.300 -0.731 0.000 0.989 19 D CA 0.669 54.370 54.000 -0.498 0.000 0.873 19 D CB 0.456 40.829 40.800 -0.712 0.000 0.955 19 D HN 0.039 nan 8.370 nan 0.000 0.515 20 F N 0.261 120.203 119.950 -0.013 0.000 2.564 20 F HA 0.308 4.819 4.527 -0.026 0.000 0.368 20 F C -1.913 173.910 175.800 0.038 0.000 1.127 20 F CA -2.016 55.974 58.000 -0.018 0.000 1.170 20 F CB 1.876 40.824 39.000 -0.087 0.000 1.397 20 F HN -0.260 nan 8.300 nan 0.000 0.493 21 P HA -0.129 nan 4.420 nan 0.000 0.223 21 P C 1.867 179.241 177.300 0.123 0.000 1.144 21 P CA 1.126 64.303 63.100 0.129 0.000 0.783 21 P CB 0.340 32.081 31.700 0.069 0.000 0.771 22 I N -1.226 119.418 120.570 0.124 0.000 3.001 22 I HA -0.113 4.043 4.170 -0.024 0.000 0.268 22 I C 1.813 177.992 176.117 0.104 0.000 1.267 22 I CA 0.378 61.736 61.300 0.096 0.000 1.472 22 I CB -0.133 37.913 38.000 0.078 0.000 1.089 22 I HN -0.109 nan 8.210 nan 0.000 0.468 23 A N 1.648 124.557 122.820 0.149 0.000 2.042 23 A HA -0.235 4.071 4.320 -0.024 0.000 0.222 23 A C 1.731 179.377 177.584 0.102 0.000 1.167 23 A CA 1.979 54.114 52.037 0.164 0.000 0.649 23 A CB -0.459 18.698 19.000 0.261 0.000 0.809 23 A HN 0.667 nan 8.150 nan 0.000 0.457 24 K N -0.785 119.662 120.400 0.079 0.000 2.896 24 K HA 0.440 4.745 4.320 -0.024 0.000 0.210 24 K C 0.591 177.210 176.600 0.031 0.000 1.116 24 K CA 0.026 56.331 56.287 0.030 0.000 1.050 24 K CB 0.300 32.793 32.500 -0.011 0.000 0.812 24 K HN 0.184 nan 8.250 nan 0.000 0.462 25 G N 1.037 109.866 108.800 0.047 0.000 2.516 25 G HA2 0.027 3.973 3.960 -0.024 0.000 0.276 25 G HA3 0.027 3.973 3.960 -0.024 0.000 0.276 25 G C 0.426 175.351 174.900 0.041 0.000 1.390 25 G CA -0.397 44.730 45.100 0.044 0.000 1.050 25 G HN 0.170 nan 8.290 nan 0.000 0.519 26 E N -0.410 119.817 120.200 0.044 0.000 2.299 26 E HA -0.029 4.307 4.350 -0.024 0.000 0.193 26 E C 1.374 178.015 176.600 0.068 0.000 0.998 26 E CA 0.486 56.914 56.400 0.047 0.000 0.851 26 E CB 0.178 29.904 29.700 0.044 0.000 0.795 26 E HN 0.644 nan 8.360 nan 0.000 0.492 27 R N 0.816 121.367 120.500 0.085 0.000 2.795 27 R HA 0.284 4.610 4.340 -0.024 0.000 0.320 27 R C -0.036 176.355 176.300 0.151 0.000 1.223 27 R CA -0.397 55.779 56.100 0.127 0.000 1.305 27 R CB 0.383 30.762 30.300 0.132 0.000 1.318 27 R HN -0.203 nan 8.270 nan 0.000 0.636 28 Q N 0.989 120.860 119.800 0.119 0.000 2.354 28 Q HA 0.343 4.669 4.340 -0.024 0.000 0.244 28 Q C -0.404 175.670 176.000 0.123 0.000 0.969 28 Q CA 0.127 55.997 55.803 0.111 0.000 0.885 28 Q CB 1.927 30.707 28.738 0.070 0.000 1.241 28 Q HN 0.344 nan 8.270 nan 0.000 0.461 29 S N 1.922 117.683 115.700 0.101 0.000 2.569 29 S HA 0.640 5.096 4.470 -0.024 0.000 0.280 29 S C -2.414 172.132 174.600 -0.090 0.000 1.111 29 S CA -1.071 57.124 58.200 -0.008 0.000 0.887 29 S CB 2.310 65.506 63.200 -0.006 0.000 1.095 29 S HN 0.446 nan 8.310 nan 0.000 0.476 30 P HA 0.593 nan 4.420 nan 0.000 0.293 30 P C -0.975 176.120 177.300 -0.341 0.000 1.304 30 P CA -0.484 62.251 63.100 -0.608 0.000 0.767 30 P CB 0.683 31.848 31.700 -0.892 0.000 1.247 31 V N -4.534 115.163 119.914 -0.362 0.000 3.206 31 V HA 0.540 4.646 4.120 -0.024 0.000 0.305 31 V C -1.036 174.963 176.094 -0.158 0.000 1.257 31 V CA -1.077 61.083 62.300 -0.234 0.000 1.057 31 V CB 1.439 33.071 31.823 -0.318 0.000 1.075 31 V HN 0.421 nan 8.190 nan 0.000 0.443 32 D N 1.016 121.322 120.400 -0.155 0.000 2.312 32 D HA 0.433 5.059 4.640 -0.024 0.000 0.252 32 D C -0.310 175.869 176.300 -0.201 0.000 1.150 32 D CA -0.056 53.861 54.000 -0.137 0.000 0.870 32 D CB 0.787 41.518 40.800 -0.115 0.000 1.153 32 D HN 0.656 nan 8.370 nan 0.000 0.457 33 I N 3.437 123.863 120.570 -0.239 0.000 2.297 33 I HA 0.120 4.276 4.170 -0.024 0.000 0.291 33 I C 0.043 175.946 176.117 -0.358 0.000 1.033 33 I CA -0.600 60.450 61.300 -0.416 0.000 1.253 33 I CB 1.042 38.598 38.000 -0.740 0.000 1.396 33 I HN 0.358 nan 8.210 nan 0.000 0.476 34 D N 5.433 125.670 120.400 -0.271 0.000 2.393 34 D HA 0.017 4.643 4.640 -0.024 0.000 0.232 34 D C 1.427 177.613 176.300 -0.190 0.000 1.192 34 D CA -0.242 53.661 54.000 -0.161 0.000 0.882 34 D CB 1.194 41.944 40.800 -0.083 0.000 1.038 34 D HN 0.666 nan 8.370 nan 0.000 0.499 35 T N 1.212 115.632 114.554 -0.223 0.000 2.977 35 T HA -0.159 4.177 4.350 -0.024 0.000 0.271 35 T C 1.277 175.839 174.700 -0.230 0.000 1.105 35 T CA 1.018 63.003 62.100 -0.192 0.000 1.116 35 T CB -0.239 68.555 68.868 -0.122 0.000 0.878 35 T HN 0.468 nan 8.240 nan 0.000 0.509 36 H N -0.220 118.858 119.070 0.014 0.000 2.525 36 H HA 0.207 4.749 4.556 -0.024 0.000 0.275 36 H C 1.813 177.144 175.328 0.006 0.000 0.984 36 H CA 1.135 57.193 56.048 0.018 0.000 1.264 36 H CB 0.203 29.971 29.762 0.010 0.000 1.432 36 H HN 0.402 nan 8.280 nan 0.000 0.549 37 T N 0.311 114.907 114.554 0.070 0.000 3.014 37 T HA 0.274 4.609 4.350 -0.024 0.000 0.250 37 T C 0.973 175.679 174.700 0.011 0.000 1.060 37 T CA 0.098 62.218 62.100 0.034 0.000 1.040 37 T CB 0.070 68.946 68.868 0.014 0.000 0.971 37 T HN 0.311 nan 8.240 nan 0.000 0.497 38 A N 2.131 124.947 122.820 -0.007 0.000 2.498 38 A HA 0.323 4.628 4.320 -0.024 0.000 0.239 38 A C 0.423 178.028 177.584 0.035 0.000 1.068 38 A CA 0.232 52.279 52.037 0.016 0.000 0.766 38 A CB 0.207 19.238 19.000 0.051 0.000 1.003 38 A HN 0.071 nan 8.150 nan 0.000 0.497 39 K N 2.029 122.449 120.400 0.033 0.000 2.234 39 K HA 0.172 4.478 4.320 -0.024 0.000 0.277 39 K C -1.097 175.497 176.600 -0.009 0.000 1.038 39 K CA -0.349 55.951 56.287 0.022 0.000 0.888 39 K CB 0.890 33.396 32.500 0.011 0.000 1.091 39 K HN 0.692 nan 8.250 nan 0.000 0.467 40 Y N 3.207 123.454 120.300 -0.088 0.000 2.569 40 Y HA -0.016 4.519 4.550 -0.024 0.000 0.332 40 Y C -0.247 175.606 175.900 -0.079 0.000 1.120 40 Y CA -0.007 58.013 58.100 -0.133 0.000 1.416 40 Y CB 0.432 38.812 38.460 -0.133 0.000 1.210 40 Y HN 0.452 nan 8.280 nan 0.000 0.528 41 D N 9.209 129.088 120.400 -0.867 0.000 2.453 41 D HA 0.281 4.907 4.640 -0.024 0.000 0.238 41 D C -2.044 173.721 176.300 -0.891 0.000 1.088 41 D CA -2.622 51.007 54.000 -0.619 0.000 0.854 41 D CB 1.693 42.316 40.800 -0.295 0.000 1.076 41 D HN 0.371 nan 8.370 nan 0.000 0.533 42 P HA -0.088 nan 4.420 nan 0.000 0.226 42 P C 0.793 177.996 177.300 -0.161 0.000 1.153 42 P CA 0.539 63.433 63.100 -0.342 0.000 0.777 42 P CB 0.172 31.868 31.700 -0.007 0.000 0.794 43 S N -1.819 113.788 115.700 -0.156 0.000 2.593 43 S HA 0.105 4.560 4.470 -0.024 0.000 0.217 43 S C 0.704 175.268 174.600 -0.060 0.000 0.966 43 S CA -0.326 57.828 58.200 -0.077 0.000 0.914 43 S CB -0.729 62.436 63.200 -0.058 0.000 0.776 43 S HN -0.092 nan 8.310 nan 0.000 0.523 44 L N 2.575 123.741 121.223 -0.094 0.000 2.326 44 L HA 0.516 4.841 4.340 -0.024 0.000 0.278 44 L C 0.039 176.923 176.870 0.024 0.000 1.092 44 L CA 0.068 54.897 54.840 -0.019 0.000 0.810 44 L CB 0.912 42.948 42.059 -0.039 0.000 1.153 44 L HN 0.070 nan 8.230 nan 0.000 0.439 45 K N 4.312 124.753 120.400 0.068 0.000 2.087 45 K HA 0.515 4.821 4.320 -0.024 0.000 0.255 45 K C -2.288 174.383 176.600 0.118 0.000 0.988 45 K CA -1.471 54.852 56.287 0.061 0.000 0.915 45 K CB -0.003 32.513 32.500 0.028 0.000 1.043 45 K HN 0.312 nan 8.250 nan 0.000 0.457 46 P HA 0.059 nan 4.420 nan 0.000 0.269 46 P C -0.596 176.730 177.300 0.043 0.000 1.215 46 P CA -0.200 62.958 63.100 0.096 0.000 0.780 46 P CB 0.430 32.155 31.700 0.041 0.000 0.898 47 L N 0.792 122.022 121.223 0.012 0.000 2.439 47 L HA 0.367 4.692 4.340 -0.024 0.000 0.261 47 L C 0.875 177.665 176.870 -0.133 0.000 1.153 47 L CA 0.084 54.838 54.840 -0.145 0.000 0.808 47 L CB 0.645 42.555 42.059 -0.249 0.000 1.126 47 L HN 0.342 nan 8.230 nan 0.000 0.460 48 S N 1.287 116.880 115.700 -0.178 0.000 2.745 48 S HA 0.457 4.913 4.470 -0.024 0.000 0.283 48 S C -0.831 173.626 174.600 -0.239 0.000 1.170 48 S CA -0.620 57.480 58.200 -0.167 0.000 1.119 48 S CB 0.707 63.832 63.200 -0.125 0.000 1.035 48 S HN 0.265 nan 8.310 nan 0.000 0.483 49 V N 4.520 124.254 119.914 -0.300 0.000 2.318 49 V HA 0.440 4.546 4.120 -0.024 0.000 0.271 49 V C 0.163 175.971 176.094 -0.476 0.000 1.030 49 V CA -0.557 61.442 62.300 -0.502 0.000 0.844 49 V CB 0.964 32.438 31.823 -0.580 0.000 1.015 49 V HN 0.788 nan 8.190 nan 0.000 0.460 50 S N 4.895 120.363 115.700 -0.387 0.000 2.488 50 S HA 0.505 4.960 4.470 -0.024 0.000 0.310 50 S C -0.313 174.254 174.600 -0.055 0.000 1.093 50 S CA -0.340 57.746 58.200 -0.189 0.000 1.129 50 S CB 0.164 63.311 63.200 -0.088 0.000 0.989 50 S HN 0.663 nan 8.310 nan 0.000 0.479 51 Y N 1.241 121.519 120.300 -0.037 0.000 2.641 51 Y HA 0.142 4.680 4.550 -0.021 0.000 0.248 51 Y C 1.702 177.589 175.900 -0.022 0.000 1.170 51 Y CA -1.491 56.586 58.100 -0.038 0.000 1.201 51 Y CB -0.201 38.228 38.460 -0.052 0.000 1.232 51 Y HN 0.584 nan 8.280 nan 0.000 0.537 52 D N -0.467 119.999 120.400 0.110 0.000 2.264 52 D HA -0.183 4.443 4.640 -0.024 0.000 0.208 52 D C 1.148 177.486 176.300 0.064 0.000 0.966 52 D CA 0.947 54.986 54.000 0.066 0.000 0.864 52 D CB 0.244 41.062 40.800 0.030 0.000 0.933 52 D HN 0.230 nan 8.370 nan 0.000 0.499 53 Q N 0.259 120.105 119.800 0.077 0.000 2.247 53 Q HA 0.367 4.692 4.340 -0.024 0.000 0.204 53 Q C -0.085 175.969 176.000 0.091 0.000 0.872 53 Q CA -0.222 55.622 55.803 0.069 0.000 0.951 53 Q CB 0.569 29.340 28.738 0.056 0.000 1.099 53 Q HN 0.362 nan 8.270 nan 0.000 0.501 54 A N 0.185 123.073 122.820 0.113 0.000 2.498 54 A HA 0.341 4.647 4.320 -0.024 0.000 0.239 54 A C -0.206 177.516 177.584 0.231 0.000 1.068 54 A CA 0.344 52.476 52.037 0.158 0.000 0.766 54 A CB 0.234 19.286 19.000 0.088 0.000 1.003 54 A HN 0.212 nan 8.150 nan 0.000 0.497 55 T N 2.298 117.044 114.554 0.319 0.000 2.934 55 T HA 0.453 4.788 4.350 -0.024 0.000 0.328 55 T C 0.045 174.844 174.700 0.164 0.000 1.068 55 T CA -0.185 62.041 62.100 0.210 0.000 1.018 55 T CB 0.613 69.554 68.868 0.121 0.000 1.009 55 T HN 0.907 nan 8.240 nan 0.000 0.471 56 S N 3.086 118.749 115.700 -0.062 0.000 2.584 56 S HA 0.569 5.025 4.470 -0.024 0.000 0.273 56 S C 0.748 175.220 174.600 -0.214 0.000 1.311 56 S CA -0.841 57.069 58.200 -0.483 0.000 1.034 56 S CB 0.966 63.861 63.200 -0.509 0.000 0.939 56 S HN 0.584 nan 8.310 nan 0.000 0.513 57 L N 0.746 121.844 121.223 -0.208 0.000 2.586 57 L HA 0.422 4.748 4.340 -0.024 0.000 0.204 57 L C 0.693 177.542 176.870 -0.036 0.000 1.053 57 L CA -0.210 54.577 54.840 -0.088 0.000 0.856 57 L CB -0.018 42.002 42.059 -0.064 0.000 1.192 57 L HN 0.854 nan 8.230 nan 0.000 0.484 58 R N -0.579 119.888 120.500 -0.055 0.000 2.728 58 R HA 0.579 4.905 4.340 -0.024 0.000 0.274 58 R C -1.573 174.659 176.300 -0.113 0.000 1.030 58 R CA -0.609 55.484 56.100 -0.012 0.000 0.876 58 R CB 1.407 31.684 30.300 -0.038 0.000 1.259 58 R HN -0.036 nan 8.270 nan 0.000 0.468 59 I N 2.192 122.659 120.570 -0.171 0.000 2.509 59 I HA 0.648 4.804 4.170 -0.024 0.000 0.293 59 I C -1.421 174.576 176.117 -0.200 0.000 1.020 59 I CA -1.385 59.728 61.300 -0.312 0.000 1.088 59 I CB 1.691 39.258 38.000 -0.722 0.000 1.267 59 I HN 0.777 nan 8.210 nan 0.000 0.430 60 L N 5.931 127.066 121.223 -0.145 0.000 2.424 60 L HA 0.640 4.966 4.340 -0.024 0.000 0.258 60 L C -1.711 175.124 176.870 -0.059 0.000 0.995 60 L CA -0.765 54.014 54.840 -0.101 0.000 0.821 60 L CB 2.069 44.075 42.059 -0.088 0.000 1.383 60 L HN 0.488 nan 8.230 nan 0.000 0.410 61 N N 1.991 120.652 118.700 -0.065 0.000 2.457 61 N HA 0.211 4.937 4.740 -0.024 0.000 0.250 61 N C -0.318 175.142 175.510 -0.083 0.000 0.982 61 N CA -0.342 52.680 53.050 -0.047 0.000 0.941 61 N CB 0.986 39.442 38.487 -0.053 0.000 1.120 61 N HN 0.896 nan 8.380 nan 0.000 0.505 62 N N 3.081 121.692 118.700 -0.149 0.000 2.280 62 N HA 0.138 4.864 4.740 -0.024 0.000 0.192 62 N C 1.035 176.346 175.510 -0.331 0.000 1.109 62 N CA 0.528 53.431 53.050 -0.245 0.000 0.855 62 N CB 0.104 38.402 38.487 -0.315 0.000 0.974 62 N HN 0.635 nan 8.380 nan 0.000 0.482 63 G N 0.363 109.041 108.800 -0.203 0.000 2.195 63 G HA2 -0.292 3.654 3.960 -0.024 0.000 0.246 63 G HA3 -0.292 3.654 3.960 -0.024 0.000 0.246 63 G C 0.569 175.548 174.900 0.130 0.000 0.984 63 G CA 0.525 45.604 45.100 -0.036 0.000 0.633 63 G HN 0.687 nan 8.290 nan 0.000 0.525 64 H N -1.185 117.992 119.070 0.178 0.000 3.622 64 H HA 0.707 5.268 4.556 0.009 0.000 0.259 64 H C 0.858 176.306 175.328 0.200 0.000 1.145 64 H CA 0.897 57.126 56.048 0.303 0.000 1.178 64 H CB 0.199 30.131 29.762 0.283 0.000 1.542 64 H HN 1.498 nan 8.280 nan 0.000 0.586 65 A N 1.122 123.945 122.820 0.006 0.000 2.428 65 A HA 0.455 4.761 4.320 -0.024 0.000 0.304 65 A C -2.003 175.648 177.584 0.111 0.000 1.085 65 A CA -0.672 51.396 52.037 0.051 0.000 0.605 65 A CB 0.222 19.192 19.000 -0.050 0.000 1.393 65 A HN 0.206 nan 8.150 nan 0.000 0.541 66 F N 0.544 120.537 119.950 0.072 0.000 2.482 66 F HA 0.791 5.292 4.527 -0.042 0.000 0.331 66 F C -0.515 175.254 175.800 -0.053 0.000 1.115 66 F CA -0.771 57.193 58.000 -0.060 0.000 0.955 66 F CB 1.335 40.241 39.000 -0.158 0.000 1.136 66 F HN 0.517 nan 8.300 nan 0.000 0.452 67 N N 2.568 121.247 118.700 -0.035 0.000 2.284 67 N HA 0.593 5.318 4.740 -0.024 0.000 0.300 67 N C -1.758 173.596 175.510 -0.259 0.000 1.047 67 N CA -1.076 51.877 53.050 -0.162 0.000 0.821 67 N CB 2.893 41.310 38.487 -0.117 0.000 1.337 67 N HN 0.424 nan 8.380 nan 0.000 0.482 68 V N 2.047 121.659 119.914 -0.503 0.000 2.370 68 V HA 0.229 4.335 4.120 -0.024 0.000 0.283 68 V C -0.151 175.666 176.094 -0.462 0.000 1.023 68 V CA -0.498 61.414 62.300 -0.647 0.000 0.857 68 V CB 1.078 32.225 31.823 -1.126 0.000 0.985 68 V HN 0.672 nan 8.190 nan 0.000 0.443 69 E N 3.929 123.934 120.200 -0.324 0.000 2.222 69 E HA 0.688 5.024 4.350 -0.024 0.000 0.272 69 E C -1.426 175.006 176.600 -0.279 0.000 0.982 69 E CA -0.390 55.907 56.400 -0.171 0.000 0.842 69 E CB 1.870 31.507 29.700 -0.105 0.000 1.144 69 E HN 0.495 nan 8.360 nan 0.000 0.397 70 F N 0.449 120.374 119.950 -0.042 0.000 2.576 70 F HA 0.168 4.682 4.527 -0.022 0.000 0.313 70 F C -0.090 175.723 175.800 0.021 0.000 1.078 70 F CA -1.124 56.875 58.000 -0.002 0.000 0.921 70 F CB 1.574 40.567 39.000 -0.012 0.000 1.232 70 F HN 0.309 nan 8.300 nan 0.000 0.459 71 D N 2.071 122.601 120.400 0.217 0.000 2.346 71 D HA 0.061 4.686 4.640 -0.024 0.000 0.260 71 D C -0.233 176.176 176.300 0.183 0.000 1.252 71 D CA 0.016 54.108 54.000 0.155 0.000 0.895 71 D CB 0.420 41.290 40.800 0.115 0.000 1.097 71 D HN 0.522 nan 8.370 nan 0.000 0.489 72 D N 1.185 121.707 120.400 0.203 0.000 2.894 72 D HA -0.003 4.623 4.640 -0.024 0.000 0.273 72 D C 0.670 177.130 176.300 0.268 0.000 1.328 72 D CA -0.391 53.757 54.000 0.247 0.000 0.845 72 D CB -0.218 40.831 40.800 0.415 0.000 1.072 72 D HN 0.169 nan 8.370 nan 0.000 0.484 73 S N -1.044 114.762 115.700 0.177 0.000 2.503 73 S HA 0.093 4.548 4.470 -0.024 0.000 0.217 73 S C 0.682 175.356 174.600 0.123 0.000 0.999 73 S CA -0.034 58.260 58.200 0.156 0.000 0.914 73 S CB 0.067 63.333 63.200 0.111 0.000 0.782 73 S HN 0.307 nan 8.310 nan 0.000 0.520 74 Q N 0.108 119.963 119.800 0.093 0.000 2.511 74 Q HA 0.373 4.699 4.340 -0.024 0.000 0.289 74 Q C -1.991 174.023 176.000 0.024 0.000 1.021 74 Q CA -0.966 54.869 55.803 0.054 0.000 0.785 74 Q CB 0.948 29.713 28.738 0.045 0.000 1.472 74 Q HN -0.014 nan 8.270 nan 0.000 0.411 75 D N 1.627 122.024 120.400 -0.005 0.000 2.541 75 D HA 0.056 4.682 4.640 -0.024 0.000 0.231 75 D C 0.174 176.477 176.300 0.006 0.000 1.163 75 D CA 0.480 54.465 54.000 -0.027 0.000 1.077 75 D CB 0.338 41.114 40.800 -0.041 0.000 1.110 75 D HN 0.316 nan 8.370 nan 0.000 0.499 76 K N 0.367 120.783 120.400 0.025 0.000 2.214 76 K HA 0.242 4.548 4.320 -0.024 0.000 0.201 76 K C 0.647 177.290 176.600 0.072 0.000 1.049 76 K CA 0.273 56.590 56.287 0.050 0.000 0.978 76 K CB 0.666 33.207 32.500 0.068 0.000 0.842 76 K HN 0.148 nan 8.250 nan 0.000 0.474 77 A N 2.099 124.961 122.820 0.070 0.000 2.363 77 A HA 0.501 4.807 4.320 -0.024 0.000 0.296 77 A C -0.570 177.138 177.584 0.206 0.000 1.237 77 A CA -0.653 51.482 52.037 0.163 0.000 0.773 77 A CB 0.737 19.673 19.000 -0.106 0.000 1.153 77 A HN 0.046 nan 8.150 nan 0.000 0.473 78 V N 0.962 121.003 119.914 0.211 0.000 3.040 78 V HA 0.832 4.938 4.120 -0.024 0.000 0.312 78 V C -1.056 175.038 176.094 -0.000 0.000 1.115 78 V CA -0.991 61.383 62.300 0.125 0.000 0.998 78 V CB 1.969 33.796 31.823 0.007 0.000 1.042 78 V HN 0.841 nan 8.190 nan 0.000 0.433 79 L N 3.113 124.286 121.223 -0.084 0.000 2.365 79 L HA 0.794 5.119 4.340 -0.024 0.000 0.273 79 L C -0.591 176.169 176.870 -0.183 0.000 1.000 79 L CA -0.457 54.206 54.840 -0.297 0.000 0.819 79 L CB 1.765 43.394 42.059 -0.716 0.000 1.284 79 L HN 1.153 nan 8.230 nan 0.000 0.418 80 K N 2.831 123.116 120.400 -0.191 0.000 2.556 80 K HA 0.811 5.116 4.320 -0.024 0.000 0.289 80 K C -0.329 176.179 176.600 -0.152 0.000 1.040 80 K CA -0.275 55.941 56.287 -0.118 0.000 0.894 80 K CB 1.595 34.059 32.500 -0.060 0.000 1.547 80 K HN 0.761 nan 8.250 nan 0.000 0.417 81 G N -0.700 108.038 108.800 -0.104 0.000 2.660 81 G HA2 0.221 4.167 3.960 -0.024 0.000 0.215 81 G HA3 0.221 4.167 3.960 -0.024 0.000 0.215 81 G C 0.535 175.363 174.900 -0.120 0.000 1.345 81 G CA 0.376 45.420 45.100 -0.094 0.000 0.877 81 G HN 1.800 nan 8.290 nan 0.000 0.549 82 G N -0.693 108.064 108.800 -0.071 0.000 2.583 82 G HA2 -0.051 3.895 3.960 -0.024 0.000 0.292 82 G HA3 -0.051 3.895 3.960 -0.024 0.000 0.292 82 G C -0.274 174.627 174.900 0.002 0.000 1.203 82 G CA 1.670 46.750 45.100 -0.033 0.000 0.987 82 G HN 1.617 nan 8.290 nan 0.000 0.554 83 P HA 0.236 nan 4.420 nan 0.000 0.251 83 P C 0.787 178.056 177.300 -0.052 0.000 1.223 83 P CA 0.313 63.408 63.100 -0.009 0.000 0.796 83 P CB 0.079 31.796 31.700 0.028 0.000 1.068 84 L N 0.595 121.751 121.223 -0.111 0.000 2.395 84 L HA 0.342 4.668 4.340 -0.024 0.000 0.269 84 L C 0.351 177.232 176.870 0.019 0.000 1.133 84 L CA -0.186 54.602 54.840 -0.086 0.000 0.812 84 L CB 0.359 42.258 42.059 -0.266 0.000 1.125 84 L HN -0.244 nan 8.230 nan 0.000 0.452 85 D N 2.454 122.922 120.400 0.112 0.000 2.453 85 D HA 0.525 5.151 4.640 -0.024 0.000 0.238 85 D C 0.323 176.691 176.300 0.114 0.000 1.088 85 D CA 0.409 54.463 54.000 0.090 0.000 0.854 85 D CB 1.727 42.566 40.800 0.066 0.000 1.076 85 D HN 0.768 nan 8.370 nan 0.000 0.533 86 G N 1.864 110.695 108.800 0.052 0.000 2.655 86 G HA2 -0.153 3.793 3.960 -0.024 0.000 0.680 86 G HA3 -0.153 3.793 3.960 -0.024 0.000 0.680 86 G C -0.443 174.483 174.900 0.043 0.000 1.302 86 G CA -0.968 44.120 45.100 -0.020 0.000 0.872 86 G HN 0.340 nan 8.290 nan 0.000 0.540 87 T N 0.935 115.448 114.554 -0.068 0.000 2.799 87 T HA 0.614 4.949 4.350 -0.024 0.000 0.286 87 T C -0.930 173.673 174.700 -0.162 0.000 0.973 87 T CA 0.159 62.228 62.100 -0.052 0.000 1.035 87 T CB 0.976 69.778 68.868 -0.109 0.000 0.932 87 T HN 0.482 nan 8.240 nan 0.000 0.469 88 Y N 1.916 122.108 120.300 -0.181 0.000 2.341 88 Y HA 0.507 5.041 4.550 -0.025 0.000 0.338 88 Y C 0.726 176.522 175.900 -0.173 0.000 0.965 88 Y CA -1.147 56.842 58.100 -0.186 0.000 1.108 88 Y CB 1.303 39.680 38.460 -0.138 0.000 1.180 88 Y HN 0.387 nan 8.280 nan 0.000 0.458 89 R N 2.473 122.811 120.500 -0.269 0.000 2.474 89 R HA 0.473 4.798 4.340 -0.024 0.000 0.295 89 R C -1.084 175.147 176.300 -0.115 0.000 0.980 89 R CA -1.264 54.706 56.100 -0.216 0.000 0.934 89 R CB 1.651 31.674 30.300 -0.462 0.000 1.101 89 R HN 0.581 nan 8.270 nan 0.000 0.469 90 L N 3.706 124.890 121.223 -0.065 0.000 2.534 90 L HA 0.054 4.380 4.340 -0.024 0.000 0.271 90 L C 0.486 177.268 176.870 -0.148 0.000 1.178 90 L CA 0.850 55.456 54.840 -0.390 0.000 0.907 90 L CB 0.277 41.943 42.059 -0.656 0.000 1.164 90 L HN 0.805 nan 8.230 nan 0.000 0.482 91 I N 2.659 123.195 120.570 -0.057 0.000 3.565 91 I HA 0.144 4.300 4.170 -0.024 0.000 0.287 91 I C -0.031 176.136 176.117 0.083 0.000 1.193 91 I CA 0.028 61.395 61.300 0.112 0.000 1.402 91 I CB 0.302 38.425 38.000 0.206 0.000 1.284 91 I HN 0.897 nan 8.210 nan 0.000 0.454 92 Q N 0.269 120.083 119.800 0.023 0.000 2.630 92 Q HA 0.429 4.755 4.340 -0.024 0.000 0.295 92 Q C -1.291 174.773 176.000 0.106 0.000 0.944 92 Q CA -0.803 55.039 55.803 0.065 0.000 0.766 92 Q CB 1.724 30.440 28.738 -0.037 0.000 1.471 92 Q HN 0.140 nan 8.270 nan 0.000 0.416 93 F N -1.061 118.938 119.950 0.082 0.000 2.601 93 F HA 1.002 5.519 4.527 -0.018 0.000 0.309 93 F C -1.534 174.218 175.800 -0.079 0.000 1.089 93 F CA -0.810 57.185 58.000 -0.008 0.000 0.940 93 F CB 1.624 40.616 39.000 -0.014 0.000 1.273 93 F HN 0.966 nan 8.300 nan 0.000 0.450 94 A N 2.137 125.045 122.820 0.146 0.000 2.593 94 A HA 0.877 5.183 4.320 -0.024 0.000 0.290 94 A C -2.245 175.220 177.584 -0.197 0.000 1.126 94 A CA -0.744 51.260 52.037 -0.055 0.000 0.695 94 A CB 1.227 20.228 19.000 0.002 0.000 1.290 94 A HN 0.708 nan 8.150 nan 0.000 0.414 95 F N 0.075 119.892 119.950 -0.223 0.000 2.593 95 F HA 0.596 5.105 4.527 -0.030 0.000 0.320 95 F C 0.242 176.027 175.800 -0.026 0.000 1.060 95 F CA -0.255 57.747 58.000 0.003 0.000 0.940 95 F CB 2.070 41.112 39.000 0.070 0.000 1.268 95 F HN 0.478 nan 8.300 nan 0.000 0.475 96 H N 0.889 120.263 119.070 0.508 0.000 2.589 96 H HA 0.308 4.854 4.556 -0.017 0.000 0.335 96 H C -1.358 174.298 175.328 0.547 0.000 1.019 96 H CA -0.836 55.417 56.048 0.342 0.000 1.213 96 H CB 1.764 31.688 29.762 0.271 0.000 1.472 96 H HN 0.836 nan 8.280 nan 0.000 0.508 97 W N 2.231 123.791 121.300 0.433 0.000 3.040 97 W HA 0.725 5.360 4.660 -0.043 0.000 0.344 97 W C -0.679 176.090 176.519 0.417 0.000 1.201 97 W CA -1.285 56.293 57.345 0.388 0.000 1.119 97 W CB 0.520 30.223 29.460 0.404 0.000 1.478 97 W HN 0.633 nan 8.180 nan 0.000 0.586 98 G N -0.361 108.768 108.800 0.548 0.000 3.016 98 G HA2 0.429 4.374 3.960 -0.024 0.000 0.270 98 G HA3 0.429 4.374 3.960 -0.024 0.000 0.270 98 G C 0.168 175.320 174.900 0.420 0.000 1.352 98 G CA -0.401 44.982 45.100 0.472 0.000 1.060 98 G HN 0.865 nan 8.290 nan 0.000 0.538 99 S N -1.475 114.421 115.700 0.327 0.000 2.458 99 S HA 0.252 4.707 4.470 -0.024 0.000 0.223 99 S C 0.649 175.362 174.600 0.189 0.000 1.019 99 S CA 0.301 58.647 58.200 0.244 0.000 0.937 99 S CB -0.097 63.223 63.200 0.200 0.000 0.788 99 S HN 0.196 nan 8.310 nan 0.000 0.511 100 L N 1.541 122.870 121.223 0.177 0.000 2.309 100 L HA 0.520 4.845 4.340 -0.024 0.000 0.261 100 L C 0.208 177.137 176.870 0.099 0.000 1.021 100 L CA -0.435 54.475 54.840 0.117 0.000 0.823 100 L CB 1.178 43.292 42.059 0.092 0.000 1.366 100 L HN -0.047 nan 8.230 nan 0.000 0.423 101 D N 1.046 121.482 120.400 0.060 0.000 2.310 101 D HA -0.065 4.561 4.640 -0.024 0.000 0.212 101 D C 1.668 177.976 176.300 0.013 0.000 0.965 101 D CA 1.170 55.194 54.000 0.039 0.000 0.879 101 D CB 0.244 41.055 40.800 0.020 0.000 0.921 101 D HN 0.828 nan 8.370 nan 0.000 0.510 102 G N -0.149 108.651 108.800 0.001 0.000 2.920 102 G HA2 -0.000 3.945 3.960 -0.024 0.000 0.208 102 G HA3 -0.000 3.945 3.960 -0.024 0.000 0.208 102 G C 0.446 175.297 174.900 -0.082 0.000 1.159 102 G CA -0.012 45.063 45.100 -0.043 0.000 0.784 102 G HN 0.369 nan 8.290 nan 0.000 0.535 103 Q N -3.504 116.253 119.800 -0.072 0.000 2.575 103 Q HA 0.591 4.917 4.340 -0.024 0.000 0.290 103 Q C 0.100 175.973 176.000 -0.211 0.000 0.963 103 Q CA -0.501 55.168 55.803 -0.224 0.000 0.783 103 Q CB 1.415 30.062 28.738 -0.152 0.000 1.467 103 Q HN 0.407 nan 8.270 nan 0.000 0.402 104 G N 0.588 109.007 108.800 -0.635 0.000 3.345 104 G HA2 -0.173 3.772 3.960 -0.024 0.000 0.199 104 G HA3 -0.173 3.772 3.960 -0.024 0.000 0.199 104 G C 0.082 174.865 174.900 -0.196 0.000 1.057 104 G CA 0.068 44.954 45.100 -0.357 0.000 0.865 104 G HN 1.157 nan 8.290 nan 0.000 0.449 105 S N 0.581 116.235 115.700 -0.076 0.000 2.600 105 S HA 0.590 5.046 4.470 -0.024 0.000 0.265 105 S C 0.839 175.478 174.600 0.066 0.000 1.325 105 S CA 0.608 58.916 58.200 0.181 0.000 1.002 105 S CB 2.010 65.473 63.200 0.438 0.000 0.921 105 S HN 0.396 nan 8.310 nan 0.000 0.554 106 E N 0.283 120.609 120.200 0.211 0.000 2.099 106 E HA 0.038 4.373 4.350 -0.024 0.000 0.191 106 E C -0.096 176.513 176.600 0.015 0.000 0.962 106 E CA 0.469 56.932 56.400 0.104 0.000 0.826 106 E CB -0.136 29.586 29.700 0.036 0.000 0.788 106 E HN 0.737 nan 8.360 nan 0.000 0.461 107 H N 0.510 119.699 119.070 0.199 0.000 2.607 107 H HA 0.160 4.702 4.556 -0.024 0.000 0.367 107 H C 0.054 175.527 175.328 0.242 0.000 1.181 107 H CA 0.474 56.639 56.048 0.196 0.000 1.402 107 H CB 1.005 30.911 29.762 0.239 0.000 1.474 107 H HN 0.006 nan 8.280 nan 0.000 0.596 108 T N -1.282 113.384 114.554 0.186 0.000 2.903 108 T HA 0.565 4.901 4.350 -0.024 0.000 0.299 108 T C -1.004 173.659 174.700 -0.063 0.000 1.093 108 T CA -1.015 61.082 62.100 -0.005 0.000 1.002 108 T CB 1.138 69.955 68.868 -0.086 0.000 1.127 108 T HN 0.275 nan 8.240 nan 0.000 0.488 109 V N 2.761 122.589 119.914 -0.144 0.000 2.326 109 V HA 0.347 4.453 4.120 -0.024 0.000 0.281 109 V C -0.370 175.641 176.094 -0.139 0.000 1.015 109 V CA -0.508 61.692 62.300 -0.167 0.000 0.823 109 V CB 0.583 32.367 31.823 -0.066 0.000 1.009 109 V HN 1.127 nan 8.190 nan 0.000 0.436 110 D N 4.670 124.985 120.400 -0.141 0.000 2.751 110 D HA -0.190 4.436 4.640 -0.024 0.000 0.233 110 D C 1.041 177.290 176.300 -0.086 0.000 1.149 110 D CA 1.086 55.034 54.000 -0.086 0.000 0.682 110 D CB -0.500 40.276 40.800 -0.040 0.000 1.068 110 D HN 0.894 nan 8.370 nan 0.000 0.429 111 K N -2.959 117.377 120.400 -0.106 0.000 3.548 111 K HA -0.252 4.054 4.320 -0.024 0.000 0.296 111 K C 0.599 177.114 176.600 -0.142 0.000 1.324 111 K CA 1.265 57.489 56.287 -0.105 0.000 0.976 111 K CB -1.234 31.220 32.500 -0.078 0.000 1.294 111 K HN 0.519 nan 8.250 nan 0.000 0.464 112 K N 2.558 122.847 120.400 -0.185 0.000 2.322 112 K HA 0.167 4.472 4.320 -0.024 0.000 0.283 112 K C -0.543 175.844 176.600 -0.356 0.000 1.042 112 K CA -0.026 56.092 56.287 -0.281 0.000 0.958 112 K CB 0.602 32.892 32.500 -0.351 0.000 0.984 112 K HN -0.017 nan 8.250 nan 0.000 0.473 113 K N 3.585 123.766 120.400 -0.365 0.000 2.206 113 K HA 0.219 4.525 4.320 -0.024 0.000 0.264 113 K C -1.017 175.349 176.600 -0.389 0.000 0.967 113 K CA -0.688 55.403 56.287 -0.327 0.000 0.844 113 K CB 1.067 33.389 32.500 -0.295 0.000 1.099 113 K HN 0.396 nan 8.250 nan 0.000 0.441 114 Y N -0.007 120.173 120.300 -0.199 0.000 2.458 114 Y HA 0.203 4.738 4.550 -0.025 0.000 0.322 114 Y C 1.465 177.348 175.900 -0.028 0.000 1.259 114 Y CA -0.264 57.776 58.100 -0.100 0.000 1.302 114 Y CB 1.115 39.546 38.460 -0.048 0.000 1.314 114 Y HN 0.749 nan 8.280 nan 0.000 0.509 115 A N 0.999 123.946 122.820 0.211 0.000 1.972 115 A HA 0.270 4.575 4.320 -0.024 0.000 0.219 115 A C 0.881 178.601 177.584 0.227 0.000 1.169 115 A CA 1.903 54.033 52.037 0.155 0.000 0.635 115 A CB -0.593 18.478 19.000 0.119 0.000 0.810 115 A HN 0.799 nan 8.150 nan 0.000 0.446 116 A N -2.102 120.903 122.820 0.307 0.000 2.536 116 A HA 0.676 4.982 4.320 -0.024 0.000 0.293 116 A C -1.002 176.839 177.584 0.429 0.000 1.119 116 A CA -0.092 52.195 52.037 0.417 0.000 0.654 116 A CB 0.727 20.028 19.000 0.503 0.000 1.291 116 A HN 0.255 nan 8.150 nan 0.000 0.439 117 E N -0.250 120.220 120.200 0.451 0.000 2.321 117 E HA 0.487 4.823 4.350 -0.024 0.000 0.281 117 E C -2.200 174.475 176.600 0.125 0.000 0.910 117 E CA -0.634 55.933 56.400 0.278 0.000 0.770 117 E CB 1.824 31.681 29.700 0.261 0.000 1.225 117 E HN 0.750 nan 8.360 nan 0.000 0.417 118 L N 4.617 125.829 121.223 -0.018 0.000 2.282 118 L HA 0.453 4.779 4.340 -0.024 0.000 0.288 118 L C -1.556 175.258 176.870 -0.093 0.000 1.033 118 L CA -0.138 54.528 54.840 -0.289 0.000 0.807 118 L CB 0.919 42.762 42.059 -0.360 0.000 1.209 118 L HN 0.619 nan 8.230 nan 0.000 0.423 119 H N 5.220 124.308 119.070 0.030 0.000 2.539 119 H HA 0.527 5.068 4.556 -0.025 0.000 0.332 119 H C -1.069 174.311 175.328 0.086 0.000 1.031 119 H CA -0.877 55.264 56.048 0.154 0.000 1.206 119 H CB 1.519 31.477 29.762 0.326 0.000 1.446 119 H HN 0.463 nan 8.280 nan 0.000 0.496 120 L N 4.324 125.660 121.223 0.189 0.000 2.265 120 L HA 0.261 4.587 4.340 -0.024 0.000 0.289 120 L C -0.480 176.418 176.870 0.047 0.000 1.033 120 L CA -0.501 54.399 54.840 0.100 0.000 0.814 120 L CB 1.278 43.406 42.059 0.114 0.000 1.203 120 L HN 0.400 nan 8.230 nan 0.000 0.423 121 V N 3.113 123.007 119.914 -0.032 0.000 2.439 121 V HA 0.432 4.538 4.120 -0.024 0.000 0.282 121 V C -0.591 175.450 176.094 -0.090 0.000 1.039 121 V CA -0.660 61.652 62.300 0.021 0.000 0.913 121 V CB 1.037 32.920 31.823 0.100 0.000 0.983 121 V HN 0.673 nan 8.190 nan 0.000 0.460 122 H N 3.326 122.489 119.070 0.155 0.000 2.717 122 H HA 0.606 5.149 4.556 -0.021 0.000 0.366 122 H C -0.799 174.754 175.328 0.375 0.000 1.132 122 H CA -0.664 55.496 56.048 0.186 0.000 1.180 122 H CB 1.521 31.345 29.762 0.104 0.000 1.678 122 H HN 0.790 nan 8.280 nan 0.000 0.537 123 W N 1.219 122.759 121.300 0.400 0.000 2.706 123 W HA 0.448 5.093 4.660 -0.025 0.000 0.346 123 W C -0.628 175.914 176.519 0.037 0.000 1.071 123 W CA -0.918 56.597 57.345 0.284 0.000 1.206 123 W CB 0.940 30.589 29.460 0.314 0.000 1.413 123 W HN 0.443 nan 8.180 nan 0.000 0.542 124 N N 3.017 121.728 118.700 0.018 0.000 2.427 124 N HA -0.013 4.713 4.740 -0.024 0.000 0.269 124 N C 0.639 176.100 175.510 -0.082 0.000 1.235 124 N CA 0.556 53.316 53.050 -0.485 0.000 0.934 124 N CB 0.746 38.969 38.487 -0.440 0.000 1.121 124 N HN 0.533 nan 8.380 nan 0.000 0.480 128 Y N 2.056 122.407 120.300 0.085 0.000 2.490 128 Y HA 0.332 4.868 4.550 -0.024 0.000 0.281 128 Y C 1.850 177.796 175.900 0.076 0.000 1.174 128 Y CA 0.768 58.907 58.100 0.065 0.000 1.295 128 Y CB 0.632 39.108 38.460 0.026 0.000 1.062 128 Y HN 0.525 nan 8.280 nan 0.000 0.522 129 G N 0.616 109.583 108.800 0.278 0.000 2.562 129 G HA2 -0.392 3.554 3.960 -0.024 0.000 0.241 129 G HA3 -0.392 3.554 3.960 -0.024 0.000 0.241 129 G C 0.049 174.974 174.900 0.042 0.000 1.120 129 G CA 1.020 46.251 45.100 0.219 0.000 0.673 129 G HN 0.551 nan 8.290 nan 0.000 0.519 130 D N -2.477 117.750 120.400 -0.288 0.000 2.626 130 D HA 0.591 5.217 4.640 -0.024 0.000 0.278 130 D C 0.615 176.307 176.300 -1.014 0.000 1.211 130 D CA -0.432 53.114 54.000 -0.755 0.000 0.903 130 D CB 0.003 40.613 40.800 -0.317 0.000 1.408 130 D HN 0.139 nan 8.370 nan 0.000 0.454 131 F N 0.631 119.844 119.950 -1.228 0.000 2.146 131 F HA 0.129 4.644 4.527 -0.021 0.000 0.298 131 F C 2.242 177.815 175.800 -0.379 0.000 1.096 131 F CA 2.202 59.691 58.000 -0.851 0.000 1.275 131 F CB -0.423 38.157 39.000 -0.700 0.000 1.008 131 F HN 0.520 nan 8.300 nan 0.000 0.480 132 G N 0.370 109.021 108.800 -0.249 0.000 2.442 132 G HA2 -0.248 3.698 3.960 -0.024 0.000 0.219 132 G HA3 -0.248 3.698 3.960 -0.024 0.000 0.219 132 G C 1.755 176.504 174.900 -0.252 0.000 1.141 132 G CA 0.780 45.762 45.100 -0.197 0.000 0.763 132 G HN 0.190 nan 8.290 nan 0.000 0.554 133 K N 0.567 120.819 120.400 -0.247 0.000 2.186 133 K HA 0.243 4.549 4.320 -0.024 0.000 0.202 133 K C 2.814 179.224 176.600 -0.316 0.000 1.052 133 K CA 0.879 57.044 56.287 -0.204 0.000 0.965 133 K CB -0.410 32.036 32.500 -0.090 0.000 0.746 133 K HN 0.252 nan 8.250 nan 0.000 0.457 134 A N 1.457 124.081 122.820 -0.327 0.000 1.930 134 A HA -0.102 4.203 4.320 -0.024 0.000 0.217 134 A C 2.046 179.378 177.584 -0.421 0.000 1.175 134 A CA 1.592 53.421 52.037 -0.346 0.000 0.627 134 A CB -0.624 18.347 19.000 -0.048 0.000 0.815 134 A HN 0.133 nan 8.150 nan 0.000 0.443 135 V N -2.795 116.821 119.914 -0.497 0.000 3.592 135 V HA -0.010 4.096 4.120 -0.024 0.000 0.272 135 V C 1.072 177.002 176.094 -0.273 0.000 1.228 135 V CA 1.376 63.435 62.300 -0.402 0.000 1.173 135 V CB -1.033 30.497 31.823 -0.488 0.000 0.873 135 V HN 0.608 nan 8.190 nan 0.000 0.476 136 Q N -0.033 119.592 119.800 -0.291 0.000 2.179 136 Q HA 0.318 4.643 4.340 -0.024 0.000 0.213 136 Q C -0.272 175.571 176.000 -0.262 0.000 0.833 136 Q CA -0.084 55.584 55.803 -0.226 0.000 0.990 136 Q CB 0.696 29.316 28.738 -0.196 0.000 1.132 136 Q HN 0.638 nan 8.270 nan 0.000 0.493 137 Q N 0.388 119.986 119.800 -0.336 0.000 2.353 137 Q HA 0.236 4.561 4.340 -0.024 0.000 0.268 137 Q C -2.067 173.838 176.000 -0.158 0.000 1.045 137 Q CA -2.136 53.463 55.803 -0.340 0.000 0.811 137 Q CB 1.672 29.936 28.738 -0.790 0.000 1.305 137 Q HN -0.093 nan 8.270 nan 0.000 0.447 138 P HA -0.159 nan 4.420 nan 0.000 0.219 138 P C 0.264 177.585 177.300 0.034 0.000 1.146 138 P CA 1.475 64.571 63.100 -0.007 0.000 0.808 138 P CB 0.321 32.026 31.700 0.009 0.000 0.779 139 D N -1.742 118.708 120.400 0.083 0.000 2.593 139 D HA 0.143 4.769 4.640 -0.024 0.000 0.241 139 D C 1.651 178.124 176.300 0.287 0.000 1.257 139 D CA -0.417 53.695 54.000 0.186 0.000 0.828 139 D CB -0.970 39.955 40.800 0.209 0.000 1.049 139 D HN 0.026 nan 8.370 nan 0.000 0.490 140 G N 0.440 109.319 108.800 0.130 0.000 2.418 140 G HA2 0.036 3.981 3.960 -0.024 0.000 0.217 140 G HA3 0.036 3.981 3.960 -0.024 0.000 0.217 140 G C 0.703 175.745 174.900 0.236 0.000 1.158 140 G CA 0.501 45.654 45.100 0.089 0.000 0.771 140 G HN 0.310 nan 8.290 nan 0.000 0.545 141 L N -0.985 120.362 121.223 0.206 0.000 2.279 141 L HA 0.760 5.086 4.340 -0.024 0.000 0.262 141 L C -0.610 176.326 176.870 0.109 0.000 1.019 141 L CA -1.202 53.791 54.840 0.255 0.000 0.823 141 L CB 2.391 44.517 42.059 0.112 0.000 1.358 141 L HN 0.064 nan 8.230 nan 0.000 0.432 142 A N 1.140 123.963 122.820 0.004 0.000 2.411 142 A HA 0.707 5.013 4.320 -0.024 0.000 0.285 142 A C -1.166 176.272 177.584 -0.243 0.000 1.129 142 A CA -0.388 51.444 52.037 -0.340 0.000 0.736 142 A CB 1.343 19.894 19.000 -0.749 0.000 1.186 142 A HN 0.306 nan 8.150 nan 0.000 0.445 143 V N 3.211 122.817 119.914 -0.513 0.000 2.513 143 V HA 0.448 4.554 4.120 -0.024 0.000 0.299 143 V C -0.111 175.815 176.094 -0.279 0.000 1.035 143 V CA -0.547 61.470 62.300 -0.471 0.000 0.889 143 V CB 1.811 33.018 31.823 -1.026 0.000 0.988 143 V HN 0.802 nan 8.190 nan 0.000 0.440 144 L N 3.928 125.136 121.223 -0.025 0.000 2.264 144 L HA 0.662 4.988 4.340 -0.024 0.000 0.287 144 L C 0.630 177.588 176.870 0.147 0.000 1.039 144 L CA -0.155 54.705 54.840 0.035 0.000 0.829 144 L CB 0.953 43.073 42.059 0.101 0.000 1.211 144 L HN 0.838 nan 8.230 nan 0.000 0.427 145 G N 5.780 114.696 108.800 0.192 0.000 2.332 145 G HA2 0.634 4.580 3.960 -0.024 0.000 0.310 145 G HA3 0.634 4.580 3.960 -0.024 0.000 0.310 145 G C -0.724 174.123 174.900 -0.088 0.000 1.123 145 G CA -0.384 44.840 45.100 0.207 0.000 0.873 145 G HN 0.522 nan 8.290 nan 0.000 0.460 146 I N 1.833 122.329 120.570 -0.123 0.000 2.447 146 I HA 0.287 4.443 4.170 -0.024 0.000 0.287 146 I C -0.840 175.185 176.117 -0.154 0.000 1.023 146 I CA -0.658 60.544 61.300 -0.164 0.000 1.083 146 I CB 1.943 39.916 38.000 -0.045 0.000 1.245 146 I HN 0.231 nan 8.210 nan 0.000 0.434 147 F N 6.012 125.940 119.950 -0.036 0.000 2.399 147 F HA 0.385 4.897 4.527 -0.025 0.000 0.342 147 F C 0.004 175.739 175.800 -0.108 0.000 1.106 147 F CA -0.396 57.501 58.000 -0.171 0.000 1.196 147 F CB 0.623 39.201 39.000 -0.703 0.000 1.163 147 F HN 0.180 nan 8.300 nan 0.000 0.547 148 L N 3.584 124.946 121.223 0.232 0.000 2.341 148 L HA 0.461 4.786 4.340 -0.024 0.000 0.278 148 L C -0.321 176.683 176.870 0.223 0.000 1.005 148 L CA -0.612 54.347 54.840 0.200 0.000 0.818 148 L CB 1.661 43.855 42.059 0.226 0.000 1.259 148 L HN 0.624 nan 8.230 nan 0.000 0.418 149 K N 1.978 122.488 120.400 0.184 0.000 2.340 149 K HA 0.809 5.115 4.320 -0.024 0.000 0.244 149 K C -1.312 175.350 176.600 0.104 0.000 0.973 149 K CA -0.920 55.495 56.287 0.214 0.000 0.828 149 K CB 2.062 34.728 32.500 0.276 0.000 1.226 149 K HN 0.165 nan 8.250 nan 0.000 0.437 150 V N 1.669 121.626 119.914 0.072 0.000 2.432 150 V HA 0.525 4.631 4.120 -0.024 0.000 0.275 150 V C 0.439 176.550 176.094 0.027 0.000 1.043 150 V CA 0.685 63.000 62.300 0.026 0.000 0.925 150 V CB 0.514 32.340 31.823 0.006 0.000 0.985 150 V HN 1.100 nan 8.190 nan 0.000 0.466 151 G N 3.689 112.499 108.800 0.017 0.000 3.074 151 G HA2 0.227 4.173 3.960 -0.024 0.000 0.127 151 G HA3 0.227 4.173 3.960 -0.024 0.000 0.127 151 G C -0.300 174.606 174.900 0.009 0.000 1.216 151 G CA -0.079 45.031 45.100 0.017 0.000 1.390 151 G HN 0.549 nan 8.290 nan 0.000 0.676 152 S N 0.757 116.466 115.700 0.015 0.000 2.617 152 S HA 0.638 5.094 4.470 -0.024 0.000 0.269 152 S C 0.716 175.323 174.600 0.011 0.000 1.292 152 S CA 0.179 58.386 58.200 0.011 0.000 1.010 152 S CB 1.323 64.531 63.200 0.014 0.000 0.944 152 S HN 1.212 nan 8.310 nan 0.000 0.536 153 A N 1.478 124.302 122.820 0.007 0.000 2.507 153 A HA 0.341 4.647 4.320 -0.024 0.000 0.235 153 A C 0.241 177.841 177.584 0.026 0.000 1.070 153 A CA 0.088 52.130 52.037 0.009 0.000 0.768 153 A CB -0.072 18.933 19.000 0.009 0.000 1.011 153 A HN 0.562 nan 8.150 nan 0.000 0.502 154 K N 2.570 122.993 120.400 0.038 0.000 2.473 154 K HA 0.456 4.762 4.320 -0.024 0.000 0.246 154 K C -2.339 174.310 176.600 0.082 0.000 1.011 154 K CA -2.256 54.069 56.287 0.064 0.000 0.984 154 K CB 1.032 33.583 32.500 0.084 0.000 1.250 154 K HN 0.274 nan 8.250 nan 0.000 0.454 155 P HA -0.234 nan 4.420 nan 0.000 0.218 155 P C 1.020 178.387 177.300 0.113 0.000 1.165 155 P CA 1.882 65.026 63.100 0.073 0.000 0.922 155 P CB 0.173 31.904 31.700 0.052 0.000 0.794 156 G N -1.038 107.836 108.800 0.124 0.000 2.479 156 G HA2 -0.237 3.709 3.960 -0.024 0.000 0.220 156 G HA3 -0.237 3.709 3.960 -0.024 0.000 0.220 156 G C 1.349 176.449 174.900 0.333 0.000 1.115 156 G CA 0.434 45.639 45.100 0.175 0.000 0.757 156 G HN 0.253 nan 8.290 nan 0.000 0.560 157 L N -0.347 121.044 121.223 0.280 0.000 2.509 157 L HA 0.293 4.618 4.340 -0.024 0.000 0.222 157 L C 2.548 179.568 176.870 0.249 0.000 1.123 157 L CA 0.875 55.907 54.840 0.320 0.000 0.856 157 L CB 0.065 42.267 42.059 0.237 0.000 0.985 157 L HN 0.190 nan 8.230 nan 0.000 0.456 158 Q N 0.203 120.120 119.800 0.196 0.000 2.061 158 Q HA -0.245 4.081 4.340 -0.024 0.000 0.204 158 Q C 2.150 178.248 176.000 0.162 0.000 0.984 158 Q CA 1.928 57.813 55.803 0.136 0.000 0.846 158 Q CB -0.075 28.721 28.738 0.097 0.000 0.902 158 Q HN 0.366 nan 8.270 nan 0.000 0.421 159 K N -0.889 119.658 120.400 0.245 0.000 2.127 159 K HA -0.190 4.116 4.320 -0.024 0.000 0.208 159 K C 1.916 178.695 176.600 0.298 0.000 1.047 159 K CA 1.666 58.125 56.287 0.287 0.000 0.927 159 K CB -0.234 32.508 32.500 0.403 0.000 0.716 159 K HN 0.127 nan 8.250 nan 0.000 0.450 160 V N 0.394 120.449 119.914 0.235 0.000 2.307 160 V HA -0.197 3.908 4.120 -0.024 0.000 0.245 160 V C 2.232 178.227 176.094 -0.166 0.000 1.045 160 V CA 1.343 63.634 62.300 -0.015 0.000 1.024 160 V CB -0.210 31.620 31.823 0.011 0.000 0.651 160 V HN 0.092 nan 8.190 nan 0.000 0.449 161 V N 0.330 120.215 119.914 -0.048 0.000 2.295 161 V HA -0.260 3.845 4.120 -0.024 0.000 0.246 161 V C 2.257 178.284 176.094 -0.112 0.000 1.049 161 V CA 2.270 64.516 62.300 -0.090 0.000 1.024 161 V CB -0.668 31.158 31.823 0.006 0.000 0.648 161 V HN 0.559 nan 8.190 nan 0.000 0.447 162 D N -0.653 119.722 120.400 -0.042 0.000 2.263 162 D HA -0.117 4.508 4.640 -0.024 0.000 0.208 162 D C 1.801 178.060 176.300 -0.069 0.000 0.971 162 D CA 1.090 55.068 54.000 -0.037 0.000 0.867 162 D CB -0.004 40.803 40.800 0.013 0.000 0.929 162 D HN 0.383 nan 8.370 nan 0.000 0.492 163 V N 0.250 120.100 119.914 -0.107 0.000 3.650 163 V HA 0.040 4.146 4.120 -0.024 0.000 0.271 163 V C 2.005 177.936 176.094 -0.271 0.000 1.281 163 V CA 0.240 62.451 62.300 -0.148 0.000 1.120 163 V CB -0.087 31.673 31.823 -0.105 0.000 0.856 163 V HN 0.108 nan 8.190 nan 0.000 0.443 164 L N -0.244 120.766 121.223 -0.356 0.000 2.079 164 L HA -0.183 4.142 4.340 -0.024 0.000 0.210 164 L C 2.305 179.008 176.870 -0.278 0.000 1.081 164 L CA 1.897 56.473 54.840 -0.440 0.000 0.752 164 L CB -0.695 41.030 42.059 -0.558 0.000 0.896 164 L HN 0.321 nan 8.230 nan 0.000 0.433 165 D N -0.360 119.923 120.400 -0.195 0.000 2.190 165 D HA -0.161 4.465 4.640 -0.024 0.000 0.200 165 D C 2.247 178.476 176.300 -0.119 0.000 0.992 165 D CA 1.317 55.236 54.000 -0.134 0.000 0.854 165 D CB 0.056 40.800 40.800 -0.093 0.000 0.936 165 D HN 0.199 nan 8.370 nan 0.000 0.462 166 S N -0.241 115.382 115.700 -0.129 0.000 2.527 166 S HA 0.035 4.491 4.470 -0.024 0.000 0.222 166 S C 1.532 176.063 174.600 -0.115 0.000 0.985 166 S CA 0.018 58.155 58.200 -0.105 0.000 0.921 166 S CB 0.201 63.347 63.200 -0.091 0.000 0.772 166 S HN 0.435 nan 8.310 nan 0.000 0.529 167 I N -1.948 118.530 120.570 -0.154 0.000 3.241 167 I HA 0.459 4.614 4.170 -0.024 0.000 0.333 167 I C 0.933 176.966 176.117 -0.140 0.000 1.534 167 I CA -0.452 60.759 61.300 -0.148 0.000 0.979 167 I CB 0.332 38.218 38.000 -0.190 0.000 1.497 167 I HN -0.154 nan 8.210 nan 0.000 0.530 168 K N 1.768 122.097 120.400 -0.118 0.000 2.074 168 K HA -0.096 4.209 4.320 -0.024 0.000 0.209 168 K C 0.792 177.352 176.600 -0.066 0.000 1.048 168 K CA 2.049 58.277 56.287 -0.098 0.000 0.926 168 K CB 0.030 32.486 32.500 -0.074 0.000 0.713 168 K HN 0.720 nan 8.250 nan 0.000 0.444 169 T N -1.796 112.727 114.554 -0.052 0.000 2.932 169 T HA 0.245 4.581 4.350 -0.024 0.000 0.289 169 T C -0.655 174.028 174.700 -0.029 0.000 1.039 169 T CA -1.107 60.976 62.100 -0.029 0.000 1.024 169 T CB 1.815 70.672 68.868 -0.018 0.000 1.090 169 T HN 0.061 nan 8.240 nan 0.000 0.496 170 K N 0.383 120.778 120.400 -0.009 0.000 2.473 170 K HA 0.264 4.570 4.320 -0.024 0.000 0.277 170 K C 1.416 178.001 176.600 -0.024 0.000 1.052 170 K CA 1.490 57.769 56.287 -0.014 0.000 1.114 170 K CB -0.732 31.772 32.500 0.006 0.000 0.869 170 K HN 1.115 nan 8.250 nan 0.000 0.481 171 G N 3.212 111.991 108.800 -0.036 0.000 2.232 171 G HA2 -0.201 3.745 3.960 -0.024 0.000 0.226 171 G HA3 -0.201 3.745 3.960 -0.024 0.000 0.226 171 G C -0.278 174.598 174.900 -0.040 0.000 0.996 171 G CA -0.256 44.824 45.100 -0.034 0.000 0.626 171 G HN 0.538 nan 8.290 nan 0.000 0.509 172 K N 1.486 121.857 120.400 -0.047 0.000 2.295 172 K HA 0.563 4.869 4.320 -0.024 0.000 0.270 172 K C 0.511 177.069 176.600 -0.069 0.000 1.011 172 K CA 0.772 57.026 56.287 -0.056 0.000 0.953 172 K CB 1.369 33.830 32.500 -0.065 0.000 0.956 172 K HN 0.968 nan 8.250 nan 0.000 0.477 173 S N -0.678 114.982 115.700 -0.068 0.000 2.556 173 S HA 0.810 5.265 4.470 -0.024 0.000 0.271 173 S C -1.423 173.136 174.600 -0.070 0.000 1.135 173 S CA -0.999 57.156 58.200 -0.076 0.000 0.858 173 S CB 2.130 65.294 63.200 -0.061 0.000 1.114 173 S HN 0.607 nan 8.310 nan 0.000 0.468 174 A N 1.460 124.234 122.820 -0.076 0.000 2.427 174 A HA 0.673 4.979 4.320 -0.024 0.000 0.298 174 A C -1.189 176.399 177.584 0.008 0.000 1.036 174 A CA -0.781 51.231 52.037 -0.042 0.000 0.701 174 A CB 0.832 19.794 19.000 -0.063 0.000 1.250 174 A HN 0.792 nan 8.150 nan 0.000 0.412 175 D N 0.684 121.099 120.400 0.025 0.000 2.571 175 D HA 0.202 4.828 4.640 -0.024 0.000 0.231 175 D C -0.881 175.503 176.300 0.139 0.000 1.133 175 D CA 1.599 55.626 54.000 0.045 0.000 0.862 175 D CB 0.234 41.045 40.800 0.019 0.000 1.179 175 D HN 0.369 nan 8.370 nan 0.000 0.474 176 F N 1.866 121.762 119.950 -0.091 0.000 2.971 176 F HA 0.104 4.624 4.527 -0.011 0.000 0.373 176 F C -0.151 175.601 175.800 -0.081 0.000 1.288 176 F CA -0.533 57.410 58.000 -0.095 0.000 1.204 176 F CB 0.401 39.312 39.000 -0.149 0.000 1.852 176 F HN 0.156 nan 8.300 nan 0.000 0.624 177 T N -0.888 113.539 114.554 -0.211 0.000 2.881 177 T HA 0.339 4.674 4.350 -0.024 0.000 0.278 177 T C 0.346 174.911 174.700 -0.225 0.000 0.982 177 T CA -0.314 61.678 62.100 -0.181 0.000 0.989 177 T CB 1.034 69.850 68.868 -0.087 0.000 1.058 177 T HN 0.490 nan 8.240 nan 0.000 0.529 178 N N -0.757 117.873 118.700 -0.117 0.000 2.714 178 N HA -0.184 4.541 4.740 -0.024 0.000 0.252 178 N C -1.155 174.312 175.510 -0.071 0.000 1.014 178 N CA 0.479 53.486 53.050 -0.072 0.000 0.735 178 N CB -1.668 36.781 38.487 -0.064 0.000 0.924 178 N HN 0.636 nan 8.380 nan 0.000 0.540 179 F N 1.124 120.956 119.950 -0.197 0.000 2.415 179 F HA 0.405 4.922 4.527 -0.016 0.000 0.348 179 F C -0.070 175.803 175.800 0.122 0.000 1.119 179 F CA -1.272 56.657 58.000 -0.119 0.000 1.069 179 F CB 0.989 39.881 39.000 -0.181 0.000 1.124 179 F HN -0.021 nan 8.300 nan 0.000 0.472 180 D N 8.573 128.494 120.400 -0.798 0.000 2.373 180 D HA 0.298 4.924 4.640 -0.024 0.000 0.227 180 D C -1.829 174.078 176.300 -0.654 0.000 1.091 180 D CA -2.514 51.211 54.000 -0.459 0.000 0.840 180 D CB 1.951 42.599 40.800 -0.254 0.000 1.060 180 D HN 0.296 nan 8.370 nan 0.000 0.502 181 P HA -0.054 nan 4.420 nan 0.000 0.226 181 P C 1.060 178.371 177.300 0.018 0.000 1.153 181 P CA 0.446 63.536 63.100 -0.017 0.000 0.777 181 P CB 0.396 32.080 31.700 -0.027 0.000 0.794 182 R N -0.234 120.290 120.500 0.040 0.000 2.241 182 R HA -0.011 4.315 4.340 -0.024 0.000 0.224 182 R C 2.373 178.679 176.300 0.010 0.000 1.101 182 R CA 1.176 57.318 56.100 0.071 0.000 0.995 182 R CB -0.943 29.386 30.300 0.048 0.000 0.870 182 R HN 0.245 nan 8.270 nan 0.000 0.463 183 G N 0.005 108.777 108.800 -0.047 0.000 2.744 183 G HA2 -0.078 3.867 3.960 -0.024 0.000 0.211 183 G HA3 -0.078 3.867 3.960 -0.024 0.000 0.211 183 G C 1.107 176.044 174.900 0.063 0.000 1.143 183 G CA 0.113 45.206 45.100 -0.011 0.000 0.788 183 G HN 0.184 nan 8.290 nan 0.000 0.534 184 L N -0.047 121.219 121.223 0.072 0.000 2.766 184 L HA 0.408 4.734 4.340 -0.024 0.000 0.242 184 L C 0.444 177.346 176.870 0.052 0.000 1.136 184 L CA -0.194 54.699 54.840 0.089 0.000 0.933 184 L CB 0.160 42.260 42.059 0.068 0.000 1.241 184 L HN 0.035 nan 8.230 nan 0.000 0.522 185 L N 2.288 123.536 121.223 0.043 0.000 2.350 185 L HA 0.331 4.657 4.340 -0.024 0.000 0.275 185 L C -1.791 175.090 176.870 0.017 0.000 1.099 185 L CA -1.654 53.202 54.840 0.026 0.000 0.808 185 L CB 0.852 42.925 42.059 0.023 0.000 1.149 185 L HN -0.134 nan 8.230 nan 0.000 0.442 186 P HA 0.068 nan 4.420 nan 0.000 0.276 186 P C 0.153 177.444 177.300 -0.014 0.000 1.261 186 P CA -0.474 62.626 63.100 -0.001 0.000 0.800 186 P CB 0.971 32.665 31.700 -0.011 0.000 1.066 187 E N 0.098 120.287 120.200 -0.018 0.000 2.047 187 E HA -0.081 4.254 4.350 -0.024 0.000 0.191 187 E C 0.521 177.096 176.600 -0.040 0.000 0.987 187 E CA 0.739 57.123 56.400 -0.026 0.000 0.799 187 E CB -0.023 29.663 29.700 -0.024 0.000 0.752 187 E HN 0.360 nan 8.360 nan 0.000 0.449 188 S N -0.598 115.068 115.700 -0.057 0.000 2.610 188 S HA 0.293 4.749 4.470 -0.024 0.000 0.273 188 S C 0.452 175.009 174.600 -0.071 0.000 1.274 188 S CA -0.613 57.540 58.200 -0.078 0.000 1.023 188 S CB 0.951 64.075 63.200 -0.127 0.000 0.962 188 S HN 0.314 nan 8.310 nan 0.000 0.523 189 L N 2.234 123.422 121.223 -0.057 0.000 2.959 189 L HA 0.306 4.631 4.340 -0.024 0.000 0.259 189 L C -0.352 176.552 176.870 0.057 0.000 1.185 189 L CA -0.224 54.610 54.840 -0.010 0.000 0.998 189 L CB 0.167 42.223 42.059 -0.005 0.000 1.337 189 L HN 0.509 nan 8.230 nan 0.000 0.555 190 D N 1.337 121.685 120.400 -0.088 0.000 2.455 190 D HA 0.206 4.832 4.640 -0.024 0.000 0.241 190 D C -0.411 175.813 176.300 -0.126 0.000 1.138 190 D CA 0.770 54.651 54.000 -0.198 0.000 0.877 190 D CB 0.628 41.079 40.800 -0.581 0.000 1.187 190 D HN 0.129 nan 8.370 nan 0.000 0.451 191 Y N -1.115 119.135 120.300 -0.082 0.000 2.655 191 Y HA 0.663 5.199 4.550 -0.023 0.000 0.336 191 Y C -1.311 174.571 175.900 -0.029 0.000 1.154 191 Y CA -1.441 56.609 58.100 -0.083 0.000 1.055 191 Y CB 1.151 39.604 38.460 -0.012 0.000 1.295 191 Y HN 0.230 nan 8.280 nan 0.000 0.465 192 W N 0.620 122.179 121.300 0.432 0.000 2.706 192 W HA 0.631 5.276 4.660 -0.025 0.000 0.346 192 W C -0.876 175.888 176.519 0.409 0.000 1.071 192 W CA -0.772 56.753 57.345 0.301 0.000 1.206 192 W CB 2.343 31.950 29.460 0.245 0.000 1.413 192 W HN 0.708 nan 8.180 nan 0.000 0.542 193 T N 2.279 117.191 114.554 0.597 0.000 2.956 193 T HA 0.632 4.968 4.350 -0.024 0.000 0.312 193 T C -1.763 173.204 174.700 0.446 0.000 1.151 193 T CA -0.225 62.151 62.100 0.459 0.000 1.024 193 T CB 1.352 70.439 68.868 0.366 0.000 1.140 193 T HN 0.346 nan 8.240 nan 0.000 0.473 194 Y N 1.738 122.173 120.300 0.225 0.000 2.641 194 Y HA 0.741 5.277 4.550 -0.025 0.000 0.333 194 Y C -3.329 172.703 175.900 0.219 0.000 1.174 194 Y CA -2.465 55.745 58.100 0.184 0.000 1.057 194 Y CB 0.625 39.179 38.460 0.157 0.000 1.322 194 Y HN 0.402 nan 8.280 nan 0.000 0.457 195 P HA 0.517 nan 4.420 nan 0.000 0.292 195 P C -0.400 176.984 177.300 0.138 0.000 1.326 195 P CA 0.373 63.505 63.100 0.054 0.000 0.787 195 P CB 1.640 33.406 31.700 0.109 0.000 0.903 196 G N 1.891 110.767 108.800 0.128 0.000 3.137 196 G HA2 0.674 4.619 3.960 -0.024 0.000 0.196 196 G HA3 0.674 4.619 3.960 -0.024 0.000 0.196 196 G C -0.820 174.250 174.900 0.284 0.000 1.135 196 G CA -0.335 44.953 45.100 0.312 0.000 0.803 196 G HN 0.605 nan 8.290 nan 0.000 0.619 197 S N -1.566 114.373 115.700 0.398 0.000 2.794 197 S HA 0.724 5.179 4.470 -0.024 0.000 0.299 197 S C -0.581 174.241 174.600 0.370 0.000 1.179 197 S CA -0.750 57.618 58.200 0.279 0.000 0.838 197 S CB 0.888 64.199 63.200 0.185 0.000 1.206 197 S HN 0.565 nan 8.310 nan 0.000 0.523 198 L N 1.335 122.674 121.223 0.193 0.000 2.452 198 L HA 0.314 4.639 4.340 -0.024 0.000 0.267 198 L C 1.782 178.777 176.870 0.209 0.000 1.188 198 L CA 0.055 55.014 54.840 0.198 0.000 0.821 198 L CB 0.751 42.855 42.059 0.074 0.000 1.102 198 L HN 1.093 nan 8.230 nan 0.000 0.470 199 T N -3.783 110.925 114.554 0.256 0.000 3.086 199 T HA 0.068 4.404 4.350 -0.024 0.000 0.250 199 T C 0.504 175.320 174.700 0.194 0.000 1.074 199 T CA 0.193 62.424 62.100 0.218 0.000 0.988 199 T CB -0.260 68.729 68.868 0.201 0.000 0.988 199 T HN 0.729 nan 8.240 nan 0.000 0.530 200 T N -0.668 113.864 114.554 -0.036 0.000 2.906 200 T HA 0.665 5.000 4.350 -0.024 0.000 0.295 200 T C -3.416 170.746 174.700 -0.897 0.000 1.061 200 T CA -2.358 59.412 62.100 -0.551 0.000 1.000 200 T CB 1.961 70.651 68.868 -0.297 0.000 1.103 200 T HN -0.200 nan 8.240 nan 0.000 0.486 201 P HA 0.178 nan 4.420 nan 0.000 0.268 201 P C -1.752 174.955 177.300 -0.988 0.000 1.208 201 P CA -1.190 60.917 63.100 -1.653 0.000 0.777 201 P CB -0.068 29.928 31.700 -2.841 0.000 0.875 202 P HA 0.031 nan 4.420 nan 0.000 0.259 202 P C 0.211 177.287 177.300 -0.373 0.000 1.307 202 P CA 0.252 62.992 63.100 -0.601 0.000 0.768 202 P CB -0.380 31.203 31.700 -0.195 0.000 1.199 203 L N -2.457 118.555 121.223 -0.352 0.000 3.851 203 L HA -0.216 4.110 4.340 -0.024 0.000 0.438 203 L C 0.414 177.263 176.870 -0.034 0.000 1.171 203 L CA 0.118 54.878 54.840 -0.134 0.000 0.895 203 L CB -2.169 39.827 42.059 -0.104 0.000 1.800 203 L HN 0.129 nan 8.230 nan 0.000 0.960 204 L N 0.867 122.064 121.223 -0.043 0.000 2.540 204 L HA -0.019 4.307 4.340 -0.024 0.000 0.276 204 L C 1.269 178.144 176.870 0.010 0.000 1.212 204 L CA 0.444 55.270 54.840 -0.025 0.000 0.893 204 L CB 0.129 42.154 42.059 -0.058 0.000 1.138 204 L HN 0.213 nan 8.230 nan 0.000 0.491 205 E N 3.018 123.229 120.200 0.019 0.000 2.110 205 E HA 0.053 4.388 4.350 -0.024 0.000 0.300 205 E C 0.350 176.959 176.600 0.015 0.000 1.278 205 E CA -0.228 56.198 56.400 0.043 0.000 1.365 205 E CB 0.051 29.782 29.700 0.052 0.000 1.283 205 E HN 0.742 nan 8.360 nan 0.000 0.490 206 C N -1.247 118.050 119.300 -0.004 0.000 3.386 206 C HA 0.408 4.854 4.460 -0.024 0.000 0.279 206 C C 0.366 175.332 174.990 -0.040 0.000 1.508 206 C CA -0.630 58.367 59.018 -0.035 0.000 1.801 206 C CB -0.886 26.802 27.740 -0.087 0.000 2.798 206 C HN 0.133 nan 8.230 nan 0.000 0.605 207 V N 1.747 121.627 119.914 -0.057 0.000 2.581 207 V HA 0.519 4.625 4.120 -0.024 0.000 0.303 207 V C 0.064 176.031 176.094 -0.211 0.000 1.041 207 V CA 0.247 62.429 62.300 -0.196 0.000 0.907 207 V CB 1.871 33.440 31.823 -0.423 0.000 0.994 207 V HN 0.414 nan 8.190 nan 0.000 0.442 208 T N 4.012 118.391 114.554 -0.293 0.000 2.781 208 T HA 0.337 4.673 4.350 -0.024 0.000 0.305 208 T C -0.649 173.818 174.700 -0.389 0.000 1.001 208 T CA -0.084 61.862 62.100 -0.256 0.000 0.950 208 T CB 0.072 68.809 68.868 -0.219 0.000 0.955 208 T HN 0.544 nan 8.240 nan 0.000 0.471 209 W N 3.372 124.442 121.300 -0.382 0.000 2.316 209 W HA 0.610 5.253 4.660 -0.028 0.000 0.321 209 W C 0.053 176.451 176.519 -0.202 0.000 1.203 209 W CA -0.813 56.316 57.345 -0.360 0.000 1.214 209 W CB 0.560 29.686 29.460 -0.556 0.000 1.169 209 W HN 0.450 nan 8.180 nan 0.000 0.561 210 I N 4.134 124.766 120.570 0.103 0.000 2.583 210 I HA 0.143 4.299 4.170 -0.024 0.000 0.276 210 I C -0.915 175.281 176.117 0.133 0.000 1.089 210 I CA -0.704 60.630 61.300 0.055 0.000 1.103 210 I CB 0.768 38.628 38.000 -0.234 0.000 1.209 210 I HN -0.066 nan 8.210 nan 0.000 0.484 211 V N 6.114 126.180 119.914 0.253 0.000 2.383 211 V HA 0.322 4.428 4.120 -0.024 0.000 0.275 211 V C 0.190 176.432 176.094 0.246 0.000 1.036 211 V CA -0.681 61.729 62.300 0.183 0.000 0.889 211 V CB 1.178 33.094 31.823 0.155 0.000 0.985 211 V HN 0.345 nan 8.190 nan 0.000 0.459 212 L N 4.870 126.136 121.223 0.073 0.000 2.410 212 L HA 0.242 4.568 4.340 -0.024 0.000 0.273 212 L C 1.593 178.503 176.870 0.067 0.000 1.152 212 L CA 0.484 55.346 54.840 0.036 0.000 0.855 212 L CB 0.172 42.222 42.059 -0.015 0.000 1.129 212 L HN 0.724 nan 8.230 nan 0.000 0.463 213 K N 2.646 122.948 120.400 -0.163 0.000 2.009 213 K HA -0.148 4.158 4.320 -0.024 0.000 0.210 213 K C 0.578 177.172 176.600 -0.009 0.000 1.049 213 K CA 1.274 57.370 56.287 -0.318 0.000 0.929 213 K CB 0.094 32.089 32.500 -0.841 0.000 0.714 213 K HN 0.682 nan 8.250 nan 0.000 0.440 214 E N 1.882 122.036 120.200 -0.078 0.000 2.180 214 E HA 0.158 4.494 4.350 -0.024 0.000 0.283 214 E C -2.407 174.207 176.600 0.022 0.000 1.061 214 E CA -2.556 53.828 56.400 -0.026 0.000 0.861 214 E CB 1.067 30.724 29.700 -0.072 0.000 1.056 214 E HN 0.158 nan 8.360 nan 0.000 0.407 215 P HA 0.188 nan 4.420 nan 0.000 0.276 215 P C -0.510 176.814 177.300 0.041 0.000 1.244 215 P CA -0.336 62.776 63.100 0.020 0.000 0.801 215 P CB 0.615 32.279 31.700 -0.060 0.000 1.006 216 I N -1.728 118.876 120.570 0.057 0.000 2.577 216 I HA 0.653 4.809 4.170 -0.024 0.000 0.305 216 I C -0.259 175.906 176.117 0.079 0.000 0.986 216 I CA -0.811 60.529 61.300 0.067 0.000 1.189 216 I CB 2.010 40.057 38.000 0.077 0.000 1.355 216 I HN 0.266 nan 8.210 nan 0.000 0.476 217 S N 4.881 120.622 115.700 0.067 0.000 2.565 217 S HA 0.808 5.264 4.470 -0.024 0.000 0.290 217 S C -0.309 174.318 174.600 0.045 0.000 1.150 217 S CA -0.470 57.766 58.200 0.060 0.000 1.058 217 S CB 1.650 64.879 63.200 0.048 0.000 1.032 217 S HN 1.074 nan 8.310 nan 0.000 0.510 218 V N -0.534 119.393 119.914 0.023 0.000 3.049 218 V HA 0.878 4.984 4.120 -0.024 0.000 0.309 218 V C -0.068 176.005 176.094 -0.036 0.000 1.148 218 V CA -0.694 61.596 62.300 -0.017 0.000 0.990 218 V CB 1.288 33.067 31.823 -0.073 0.000 1.039 218 V HN 1.212 nan 8.190 nan 0.000 0.430 219 S N 1.487 117.157 115.700 -0.049 0.000 2.632 219 S HA 0.358 4.814 4.470 -0.024 0.000 0.267 219 S C 1.267 175.819 174.600 -0.079 0.000 1.276 219 S CA 0.399 58.571 58.200 -0.046 0.000 0.998 219 S CB 1.323 64.504 63.200 -0.033 0.000 0.953 219 S HN 1.338 nan 8.310 nan 0.000 0.547 220 S N 0.955 116.620 115.700 -0.058 0.000 2.383 220 S HA -0.134 4.322 4.470 -0.024 0.000 0.229 220 S C 1.791 176.341 174.600 -0.083 0.000 1.030 220 S CA 1.574 59.737 58.200 -0.061 0.000 1.002 220 S CB -0.696 62.483 63.200 -0.035 0.000 0.829 220 S HN 0.820 nan 8.310 nan 0.000 0.467 221 E N 1.084 121.242 120.200 -0.071 0.000 2.208 221 E HA -0.087 4.248 4.350 -0.024 0.000 0.193 221 E C 1.962 178.499 176.600 -0.106 0.000 0.988 221 E CA 0.659 57.017 56.400 -0.071 0.000 0.828 221 E CB -0.688 28.985 29.700 -0.046 0.000 0.763 221 E HN 0.649 nan 8.360 nan 0.000 0.478 222 Q N 0.705 120.420 119.800 -0.141 0.000 2.016 222 Q HA -0.046 4.280 4.340 -0.024 0.000 0.200 222 Q C 2.410 178.171 176.000 -0.398 0.000 0.978 222 Q CA 1.447 57.130 55.803 -0.200 0.000 0.833 222 Q CB -0.254 28.372 28.738 -0.187 0.000 0.895 222 Q HN 0.201 nan 8.270 nan 0.000 0.427 223 V N 1.230 120.847 119.914 -0.496 0.000 2.332 223 V HA -0.248 3.858 4.120 -0.024 0.000 0.248 223 V C 2.080 177.965 176.094 -0.348 0.000 1.055 223 V CA 1.427 63.331 62.300 -0.660 0.000 1.038 223 V CB -0.396 31.190 31.823 -0.395 0.000 0.651 223 V HN 0.370 nan 8.190 nan 0.000 0.450 224 L N -0.283 120.826 121.223 -0.190 0.000 2.013 224 L HA -0.253 4.072 4.340 -0.024 0.000 0.212 224 L C 2.719 179.544 176.870 -0.076 0.000 1.073 224 L CA 2.354 57.139 54.840 -0.091 0.000 0.753 224 L CB -0.605 41.419 42.059 -0.059 0.000 0.890 224 L HN 0.348 nan 8.230 nan 0.000 0.432 225 K N -0.903 119.448 120.400 -0.082 0.000 2.280 225 K HA -0.164 4.142 4.320 -0.024 0.000 0.202 225 K C 1.960 178.512 176.600 -0.079 0.000 1.047 225 K CA 1.039 57.285 56.287 -0.069 0.000 0.942 225 K CB -0.148 32.310 32.500 -0.070 0.000 0.739 225 K HN 0.142 nan 8.250 nan 0.000 0.457 226 F N 1.416 121.092 119.950 -0.456 0.000 2.186 226 F HA -0.066 4.455 4.527 -0.011 0.000 0.299 226 F C 1.947 177.452 175.800 -0.492 0.000 1.090 226 F CA 1.024 58.546 58.000 -0.796 0.000 1.307 226 F CB -0.443 37.758 39.000 -1.331 0.000 1.019 226 F HN -0.090 nan 8.300 nan 0.000 0.489 227 R N 0.067 120.559 120.500 -0.014 0.000 2.323 227 R HA -0.031 4.295 4.340 -0.024 0.000 0.198 227 R C 1.391 177.754 176.300 0.104 0.000 0.988 227 R CA 0.405 56.624 56.100 0.199 0.000 1.041 227 R CB -0.164 30.244 30.300 0.180 0.000 0.926 227 R HN 0.240 nan 8.270 nan 0.000 0.476 228 K N -0.104 120.309 120.400 0.022 0.000 2.358 228 K HA 0.103 4.408 4.320 -0.024 0.000 0.197 228 K C -0.215 176.365 176.600 -0.033 0.000 1.025 228 K CA -0.185 56.095 56.287 -0.012 0.000 1.104 228 K CB 0.446 32.922 32.500 -0.041 0.000 0.855 228 K HN -0.067 nan 8.250 nan 0.000 0.531 229 L N 1.526 122.736 121.223 -0.022 0.000 2.436 229 L HA 0.107 4.432 4.340 -0.024 0.000 0.265 229 L C -0.085 176.752 176.870 -0.055 0.000 1.168 229 L CA 0.405 55.223 54.840 -0.037 0.000 0.815 229 L CB 0.565 42.642 42.059 0.031 0.000 1.109 229 L HN 0.073 nan 8.230 nan 0.000 0.462 230 N N 1.278 119.942 118.700 -0.061 0.000 2.361 230 N HA 0.257 4.982 4.740 -0.024 0.000 0.302 230 N C 0.126 175.622 175.510 -0.023 0.000 1.074 230 N CA -0.658 52.362 53.050 -0.048 0.000 0.850 230 N CB 1.407 39.894 38.487 -0.001 0.000 1.228 230 N HN 0.357 nan 8.380 nan 0.000 0.491 231 F N 0.814 120.787 119.950 0.039 0.000 2.128 231 F HA -0.070 4.421 4.527 -0.060 0.000 0.295 231 F C 1.687 177.484 175.800 -0.004 0.000 1.100 231 F CA 0.516 58.528 58.000 0.021 0.000 1.260 231 F CB -0.302 38.717 39.000 0.032 0.000 1.009 231 F HN 0.510 nan 8.300 nan 0.000 0.476 232 N N 0.924 119.744 118.700 0.200 0.000 2.415 232 N HA 0.111 4.836 4.740 -0.024 0.000 0.248 232 N C 0.382 175.923 175.510 0.052 0.000 1.271 232 N CA 0.386 53.496 53.050 0.099 0.000 0.913 232 N CB 0.672 39.206 38.487 0.078 0.000 1.129 232 N HN 0.128 nan 8.380 nan 0.000 0.444 233 G N -0.396 108.422 108.800 0.030 0.000 2.507 233 G HA2 0.086 4.032 3.960 -0.024 0.000 0.271 233 G HA3 0.086 4.032 3.960 -0.024 0.000 0.271 233 G C -0.346 174.558 174.900 0.008 0.000 1.189 233 G CA -0.574 44.532 45.100 0.010 0.000 0.859 233 G HN 0.762 nan 8.290 nan 0.000 0.542 234 E N -0.075 120.124 120.200 -0.001 0.000 2.417 234 E HA 0.348 4.684 4.350 -0.024 0.000 0.261 234 E C 1.224 177.823 176.600 -0.002 0.000 1.000 234 E CA 0.933 57.331 56.400 -0.004 0.000 0.919 234 E CB -0.015 29.679 29.700 -0.010 0.000 0.955 234 E HN 0.976 nan 8.360 nan 0.000 0.455 235 G N 3.734 112.534 108.800 0.001 0.000 2.179 235 G HA2 -0.215 3.731 3.960 -0.024 0.000 0.220 235 G HA3 -0.215 3.731 3.960 -0.024 0.000 0.220 235 G C -0.123 174.780 174.900 0.004 0.000 0.990 235 G CA 0.124 45.225 45.100 0.001 0.000 0.646 235 G HN 0.575 nan 8.290 nan 0.000 0.517 236 E N 0.409 120.615 120.200 0.009 0.000 2.264 236 E HA 0.546 4.881 4.350 -0.024 0.000 0.260 236 E C -2.621 173.991 176.600 0.020 0.000 0.961 236 E CA -2.251 54.157 56.400 0.013 0.000 0.834 236 E CB 1.284 30.994 29.700 0.016 0.000 1.230 236 E HN 0.067 nan 8.360 nan 0.000 0.412 237 P HA -0.025 nan 4.420 nan 0.000 0.265 237 P C -0.885 176.440 177.300 0.042 0.000 1.193 237 P CA 0.197 63.314 63.100 0.028 0.000 0.765 237 P CB 0.365 32.081 31.700 0.028 0.000 0.823 238 E N 2.151 122.376 120.200 0.042 0.000 2.220 238 E HA 0.017 4.353 4.350 -0.024 0.000 0.272 238 E C -0.396 176.250 176.600 0.076 0.000 1.099 238 E CA -0.112 56.319 56.400 0.051 0.000 0.907 238 E CB 0.200 29.922 29.700 0.036 0.000 1.022 238 E HN 0.333 nan 8.360 nan 0.000 0.428 239 E N 5.691 125.958 120.200 0.112 0.000 2.141 239 E HA 0.185 4.520 4.350 -0.024 0.000 0.259 239 E C -0.695 176.003 176.600 0.164 0.000 0.883 239 E CA -0.623 55.884 56.400 0.178 0.000 0.744 239 E CB 0.709 30.571 29.700 0.270 0.000 1.150 239 E HN 0.564 nan 8.360 nan 0.000 0.420 240 L N 4.439 125.726 121.223 0.107 0.000 2.490 240 L HA 0.124 4.449 4.340 -0.024 0.000 0.274 240 L C 0.764 177.513 176.870 -0.202 0.000 1.201 240 L CA 0.396 55.239 54.840 0.006 0.000 0.869 240 L CB 0.426 42.517 42.059 0.053 0.000 1.123 240 L HN 0.576 nan 8.230 nan 0.000 0.484 241 M N 6.233 125.560 119.600 -0.455 0.000 2.319 241 M HA 0.418 4.883 4.480 -0.024 0.000 0.343 241 M C -0.898 175.220 176.300 -0.303 0.000 1.364 241 M CA -0.407 54.226 55.300 -1.112 0.000 1.292 241 M CB 0.153 32.190 32.600 -0.940 0.000 1.432 241 M HN 0.480 nan 8.290 nan 0.000 0.448 242 V N 1.411 121.149 119.914 -0.293 0.000 3.147 242 V HA 0.535 4.641 4.120 -0.024 0.000 0.306 242 V C -0.535 175.517 176.094 -0.070 0.000 1.209 242 V CA -0.963 61.316 62.300 -0.036 0.000 1.023 242 V CB 1.891 33.813 31.823 0.166 0.000 1.059 242 V HN 0.790 nan 8.190 nan 0.000 0.435 243 D N 2.520 122.930 120.400 0.017 0.000 2.697 243 D HA -0.159 4.467 4.640 -0.024 0.000 0.235 243 D C 0.236 176.276 176.300 -0.433 0.000 1.167 243 D CA 1.416 55.407 54.000 -0.016 0.000 0.656 243 D CB -0.889 39.905 40.800 -0.009 0.000 1.025 243 D HN 1.052 nan 8.370 nan 0.000 0.419 244 N N 0.225 118.628 118.700 -0.494 0.000 2.714 244 N HA 0.073 4.799 4.740 -0.024 0.000 0.298 244 N C -0.129 175.117 175.510 -0.440 0.000 1.298 244 N CA -0.628 51.746 53.050 -1.126 0.000 1.007 244 N CB -0.327 37.662 38.487 -0.830 0.000 1.318 244 N HN 0.446 nan 8.380 nan 0.000 0.516 245 W N -0.467 120.773 121.300 -0.100 0.000 2.761 245 W HA 0.557 5.203 4.660 -0.023 0.000 0.340 245 W C -0.474 176.210 176.519 0.276 0.000 1.072 245 W CA -1.052 56.398 57.345 0.175 0.000 1.215 245 W CB 0.817 30.348 29.460 0.120 0.000 1.420 245 W HN -0.135 nan 8.180 nan 0.000 0.519 246 R N 2.778 123.563 120.500 0.475 0.000 2.428 246 R HA 0.470 4.796 4.340 -0.024 0.000 0.294 246 R C -2.314 174.154 176.300 0.280 0.000 1.000 246 R CA -1.502 54.738 56.100 0.233 0.000 0.960 246 R CB 1.339 31.748 30.300 0.182 0.000 1.076 246 R HN 0.089 nan 8.270 nan 0.000 0.475 247 P HA 0.048 nan 4.420 nan 0.000 0.272 247 P C -1.089 176.241 177.300 0.050 0.000 1.223 247 P CA -0.170 63.037 63.100 0.179 0.000 0.784 247 P CB 0.754 32.500 31.700 0.076 0.000 0.923 248 A N 2.680 125.515 122.820 0.024 0.000 2.498 248 A HA 0.158 4.463 4.320 -0.024 0.000 0.239 248 A C 0.312 177.864 177.584 -0.054 0.000 1.068 248 A CA 0.097 52.104 52.037 -0.051 0.000 0.766 248 A CB -0.309 18.652 19.000 -0.065 0.000 1.003 248 A HN 0.435 nan 8.150 nan 0.000 0.497 249 Q N 1.037 120.794 119.800 -0.073 0.000 2.204 249 Q HA 0.480 4.805 4.340 -0.024 0.000 0.254 249 Q C -2.474 173.490 176.000 -0.059 0.000 0.981 249 Q CA -2.056 53.715 55.803 -0.055 0.000 0.897 249 Q CB 0.278 28.995 28.738 -0.034 0.000 1.273 249 Q HN 0.530 nan 8.270 nan 0.000 0.464 250 P HA 0.002 nan 4.420 nan 0.000 0.267 250 P C 0.549 177.826 177.300 -0.039 0.000 1.205 250 P CA -0.189 62.887 63.100 -0.041 0.000 0.765 250 P CB 0.556 32.239 31.700 -0.030 0.000 0.828 251 L N 3.761 124.952 121.223 -0.053 0.000 2.056 251 L HA -0.061 4.264 4.340 -0.024 0.000 0.207 251 L C 0.692 177.554 176.870 -0.014 0.000 1.078 251 L CA 1.453 56.260 54.840 -0.055 0.000 0.749 251 L CB -1.077 40.931 42.059 -0.086 0.000 0.901 251 L HN 0.437 nan 8.230 nan 0.000 0.433 252 K N 1.328 121.720 120.400 -0.012 0.000 3.653 252 K HA -0.327 3.979 4.320 -0.024 0.000 0.275 252 K C 0.726 177.333 176.600 0.012 0.000 0.962 252 K CA 0.670 56.958 56.287 0.002 0.000 0.773 252 K CB -1.899 30.607 32.500 0.010 0.000 1.463 252 K HN 0.905 nan 8.250 nan 0.000 0.450 253 N N -2.381 116.324 118.700 0.008 0.000 2.077 253 N HA -0.284 4.442 4.740 -0.024 0.000 0.205 253 N C -0.149 175.376 175.510 0.026 0.000 1.390 253 N CA 0.995 54.054 53.050 0.016 0.000 3.469 253 N CB -0.844 37.656 38.487 0.021 0.000 0.768 253 N HN 0.366 nan 8.380 nan 0.000 0.384 254 R N 2.091 122.614 120.500 0.039 0.000 2.767 254 R HA 0.000 4.326 4.340 -0.024 0.000 0.264 254 R C 0.119 176.446 176.300 0.045 0.000 0.987 254 R CA 1.142 57.282 56.100 0.066 0.000 1.114 254 R CB 0.121 30.484 30.300 0.105 0.000 0.976 254 R HN 0.474 nan 8.270 nan 0.000 0.437 255 Q N 1.535 121.375 119.800 0.067 0.000 2.372 255 Q HA 0.394 4.720 4.340 -0.024 0.000 0.273 255 Q C -1.258 174.795 176.000 0.088 0.000 1.078 255 Q CA -0.711 55.122 55.803 0.050 0.000 0.806 255 Q CB 1.594 30.359 28.738 0.044 0.000 1.332 255 Q HN 0.485 nan 8.270 nan 0.000 0.435 256 I N 2.897 123.502 120.570 0.059 0.000 2.359 256 I HA 0.379 4.535 4.170 -0.024 0.000 0.294 256 I C -0.331 175.861 176.117 0.125 0.000 0.987 256 I CA -0.562 60.806 61.300 0.114 0.000 1.225 256 I CB 1.460 39.459 38.000 -0.002 0.000 1.366 256 I HN 0.382 nan 8.210 nan 0.000 0.466 257 K N 4.413 124.919 120.400 0.176 0.000 2.156 257 K HA 0.841 5.147 4.320 -0.024 0.000 0.250 257 K C -0.795 175.883 176.600 0.130 0.000 0.955 257 K CA -0.705 55.643 56.287 0.103 0.000 0.855 257 K CB 2.217 34.749 32.500 0.053 0.000 1.101 257 K HN 0.689 nan 8.250 nan 0.000 0.434 258 A N 0.446 123.229 122.820 -0.062 0.000 2.374 258 A HA 0.349 4.655 4.320 -0.024 0.000 0.317 258 A C 0.279 177.622 177.584 -0.402 0.000 1.094 258 A CA -0.698 51.159 52.037 -0.300 0.000 0.765 258 A CB 1.213 19.828 19.000 -0.642 0.000 1.268 258 A HN 0.736 nan 8.150 nan 0.000 0.438 259 S N 0.383 115.776 115.700 -0.510 0.000 2.634 259 S HA 0.423 4.878 4.470 -0.024 0.000 0.221 259 S C 0.095 174.726 174.600 0.051 0.000 0.952 259 S CA 0.062 58.014 58.200 -0.413 0.000 0.930 259 S CB -0.975 61.647 63.200 -0.962 0.000 0.780 259 S HN 1.158 nan 8.310 nan 0.000 0.498 260 F N 0.000 119.958 119.950 0.013 0.000 2.286 260 F HA 0.000 4.512 4.527 -0.024 0.000 0.279 260 F CA 0.000 58.029 58.000 0.049 0.000 1.383 260 F CB 0.000 38.918 39.000 -0.136 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574