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 3lnf_1_A DATA FIRST_RESID 3 DATA SEQUENCE VIPPISCPEN EEGEFPKNLV QIKSNRDKET KVFYSITGQG ADKPPVGVFI DATA SEQUENCE IERETGWLKV TQPLDREAIA KYILYSHAVS SNGEAVEDPM EIVITVTDQN DATA SEQUENCE DNRPEFTQEV FEGSVAEGAV PGTSVMKVSA TDADDDVNTY NAAIAYTIVS DATA SEQUENCE QDPELPHKNM FTVNRDTGVI SVLTSGLDRE SYPTYTLVVQ AADLQGEGLS DATA SEQUENCE TTAKAVITVK D 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.063 176.094 -0.051 0.000 1.182 3 V CA 0.000 62.276 62.300 -0.039 0.000 1.235 3 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 4 I N 5.778 126.307 120.570 -0.067 0.000 2.533 4 I HA 0.273 4.441 4.170 -0.003 0.000 0.284 4 I C -1.782 174.294 176.117 -0.069 0.000 1.109 4 I CA -1.192 60.062 61.300 -0.077 0.000 1.412 4 I CB 0.673 38.614 38.000 -0.098 0.000 1.396 4 I HN 0.448 nan 8.210 nan 0.000 0.543 5 P HA 0.100 nan 4.420 nan 0.000 0.268 5 P C -2.437 174.834 177.300 -0.047 0.000 1.208 5 P CA -0.753 62.319 63.100 -0.046 0.000 0.777 5 P CB -0.345 31.331 31.700 -0.039 0.000 0.875 6 P HA 0.054 nan 4.420 nan 0.000 0.265 6 P C -0.511 176.775 177.300 -0.023 0.000 1.193 6 P CA 0.570 63.650 63.100 -0.033 0.000 0.765 6 P CB 0.183 31.870 31.700 -0.023 0.000 0.823 7 I N 1.738 122.294 120.570 -0.022 0.000 2.460 7 I HA 0.412 4.580 4.170 -0.003 0.000 0.298 7 I C 0.471 176.603 176.117 0.025 0.000 0.989 7 I CA -0.378 60.922 61.300 0.000 0.000 1.173 7 I CB 1.382 39.375 38.000 -0.011 0.000 1.338 7 I HN 0.275 nan 8.210 nan 0.000 0.456 8 S N 5.291 121.019 115.700 0.046 0.000 2.571 8 S HA 0.524 4.992 4.470 -0.003 0.000 0.284 8 S C -1.298 173.353 174.600 0.085 0.000 1.128 8 S CA -0.457 57.781 58.200 0.063 0.000 0.970 8 S CB 1.362 64.586 63.200 0.040 0.000 1.039 8 S HN 0.777 nan 8.310 nan 0.000 0.485 9 C N 6.808 126.180 119.300 0.120 0.000 2.346 9 C HA 0.759 5.217 4.460 -0.003 0.000 0.326 9 C C -2.790 172.269 174.990 0.116 0.000 1.224 9 C CA -1.796 57.299 59.018 0.128 0.000 1.408 9 C CB 0.795 28.652 27.740 0.196 0.000 2.089 9 C HN 0.782 nan 8.230 nan 0.000 0.456 10 P HA 0.184 nan 4.420 nan 0.000 0.269 10 P C -0.494 176.861 177.300 0.091 0.000 1.209 10 P CA 0.367 63.510 63.100 0.072 0.000 0.776 10 P CB 0.436 32.167 31.700 0.051 0.000 0.876 11 E N 1.355 121.606 120.200 0.085 0.000 2.376 11 E HA 0.194 4.542 4.350 -0.003 0.000 0.254 11 E C -0.261 176.386 176.600 0.078 0.000 1.213 11 E CA -0.866 55.588 56.400 0.090 0.000 0.945 11 E CB -0.248 29.498 29.700 0.076 0.000 1.057 11 E HN 0.355 nan 8.360 nan 0.000 0.479 12 N N -0.433 118.311 118.700 0.073 0.000 2.725 12 N HA -0.211 4.527 4.740 -0.003 0.000 0.249 12 N C -1.006 174.561 175.510 0.095 0.000 1.103 12 N CA 0.452 53.540 53.050 0.064 0.000 0.707 12 N CB -0.864 37.650 38.487 0.046 0.000 1.043 12 N HN 0.536 nan 8.380 nan 0.000 0.553 13 E N 0.705 120.997 120.200 0.154 0.000 2.373 13 E HA 0.159 4.507 4.350 -0.003 0.000 0.267 13 E C 0.074 176.841 176.600 0.278 0.000 1.032 13 E CA 0.368 56.877 56.400 0.182 0.000 0.889 13 E CB 0.763 30.569 29.700 0.177 0.000 0.984 13 E HN 0.187 nan 8.360 nan 0.000 0.425 14 E N 0.052 120.353 120.200 0.168 0.000 2.281 14 E HA 0.704 5.052 4.350 -0.003 0.000 0.257 14 E C -0.077 176.582 176.600 0.098 0.000 0.971 14 E CA -0.125 56.396 56.400 0.201 0.000 0.839 14 E CB 1.876 31.640 29.700 0.106 0.000 1.238 14 E HN 0.626 nan 8.360 nan 0.000 0.412 15 G N 0.202 109.069 108.800 0.112 0.000 2.396 15 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.254 15 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.254 15 G C -1.187 173.734 174.900 0.035 0.000 1.248 15 G CA -0.918 44.183 45.100 0.002 0.000 1.033 15 G HN 0.420 nan 8.290 nan 0.000 0.502 16 E N -0.211 119.945 120.200 -0.074 0.000 2.313 16 E HA 0.532 4.880 4.350 -0.003 0.000 0.276 16 E C -0.757 175.744 176.600 -0.166 0.000 1.031 16 E CA 0.091 56.475 56.400 -0.026 0.000 0.857 16 E CB 1.028 30.698 29.700 -0.051 0.000 1.040 16 E HN 0.278 nan 8.360 nan 0.000 0.408 17 F N 1.925 121.846 119.950 -0.050 0.000 2.523 17 F HA 0.365 4.890 4.527 -0.004 0.000 0.329 17 F C -1.572 174.195 175.800 -0.055 0.000 1.061 17 F CA -1.965 56.000 58.000 -0.058 0.000 0.967 17 F CB 0.813 39.776 39.000 -0.062 0.000 1.218 17 F HN 0.328 nan 8.300 nan 0.000 0.480 18 P HA 0.332 nan 4.420 nan 0.000 0.275 18 P C -1.689 175.526 177.300 -0.143 0.000 1.266 18 P CA -0.787 62.370 63.100 0.095 0.000 0.793 18 P CB 0.593 32.329 31.700 0.059 0.000 1.074 19 K N 1.032 121.314 120.400 -0.198 0.000 2.324 19 K HA 0.367 4.686 4.320 -0.003 0.000 0.253 19 K C -0.504 176.018 176.600 -0.129 0.000 0.932 19 K CA -0.801 55.330 56.287 -0.260 0.000 0.799 19 K CB 1.241 33.505 32.500 -0.393 0.000 1.154 19 K HN 0.281 nan 8.250 nan 0.000 0.425 20 N N 2.420 121.016 118.700 -0.173 0.000 2.492 20 N HA 0.060 4.798 4.740 -0.003 0.000 0.262 20 N C 0.536 176.078 175.510 0.054 0.000 1.202 20 N CA 0.193 53.179 53.050 -0.107 0.000 0.926 20 N CB 0.857 39.053 38.487 -0.485 0.000 1.078 20 N HN 0.507 nan 8.380 nan 0.000 0.454 21 L N 1.061 122.408 121.223 0.206 0.000 2.453 21 L HA 0.340 4.678 4.340 -0.003 0.000 0.190 21 L C 0.480 177.495 176.870 0.242 0.000 1.093 21 L CA 0.256 55.212 54.840 0.193 0.000 0.834 21 L CB 0.308 42.485 42.059 0.196 0.000 1.090 21 L HN 0.322 nan 8.230 nan 0.000 0.489 22 V N -0.710 119.374 119.914 0.283 0.000 3.204 22 V HA 0.306 4.424 4.120 -0.003 0.000 0.298 22 V C -1.940 174.074 176.094 -0.134 0.000 1.328 22 V CA -0.537 61.823 62.300 0.100 0.000 1.035 22 V CB 2.217 34.031 31.823 -0.016 0.000 1.095 22 V HN 0.282 nan 8.190 nan 0.000 0.442 23 Q N 5.031 124.428 119.800 -0.671 0.000 2.341 23 Q HA 0.494 4.832 4.340 -0.003 0.000 0.268 23 Q C -1.120 174.497 176.000 -0.637 0.000 1.013 23 Q CA -0.621 54.541 55.803 -1.070 0.000 0.798 23 Q CB 1.705 29.180 28.738 -2.105 0.000 1.253 23 Q HN 0.912 nan 8.270 nan 0.000 0.457 24 I N 2.473 122.730 120.570 -0.522 0.000 2.499 24 I HA 0.487 4.655 4.170 -0.003 0.000 0.296 24 I C -1.414 174.405 176.117 -0.496 0.000 0.992 24 I CA -0.202 60.865 61.300 -0.389 0.000 1.297 24 I CB 1.247 39.107 38.000 -0.233 0.000 1.410 24 I HN 0.725 nan 8.210 nan 0.000 0.507 25 K N 3.742 124.000 120.400 -0.237 0.000 2.433 25 K HA 0.456 4.774 4.320 -0.003 0.000 0.252 25 K C -1.232 175.427 176.600 0.099 0.000 1.015 25 K CA -0.808 55.420 56.287 -0.099 0.000 0.860 25 K CB 1.872 34.296 32.500 -0.127 0.000 1.359 25 K HN 0.539 nan 8.250 nan 0.000 0.452 26 S N 0.654 116.451 115.700 0.162 0.000 2.659 26 S HA 0.164 4.632 4.470 -0.003 0.000 0.312 26 S C -0.036 174.587 174.600 0.038 0.000 1.114 26 S CA -0.655 57.600 58.200 0.092 0.000 1.063 26 S CB 0.685 63.931 63.200 0.077 0.000 0.996 26 S HN 0.659 nan 8.310 nan 0.000 0.478 27 N N 3.643 122.351 118.700 0.014 0.000 2.520 27 N HA 0.051 4.789 4.740 -0.003 0.000 0.185 27 N C 1.251 176.761 175.510 0.001 0.000 1.068 27 N CA 0.553 53.604 53.050 0.001 0.000 0.911 27 N CB -0.024 38.459 38.487 -0.005 0.000 0.961 27 N HN 0.554 nan 8.380 nan 0.000 0.446 28 R N 0.558 121.061 120.500 0.004 0.000 2.328 28 R HA -0.045 4.293 4.340 -0.003 0.000 0.200 28 R C -0.333 175.961 176.300 -0.010 0.000 0.983 28 R CA 0.438 56.536 56.100 -0.003 0.000 1.062 28 R CB -0.311 29.988 30.300 -0.002 0.000 0.956 28 R HN 0.406 nan 8.270 nan 0.000 0.479 29 D N -0.306 120.090 120.400 -0.006 0.000 2.749 29 D HA 0.061 4.699 4.640 -0.003 0.000 0.338 29 D C 0.770 177.061 176.300 -0.015 0.000 1.236 29 D CA -0.468 53.521 54.000 -0.017 0.000 0.845 29 D CB 0.382 41.166 40.800 -0.027 0.000 1.080 29 D HN 0.047 nan 8.370 nan 0.000 0.497 30 K N -0.138 120.255 120.400 -0.012 0.000 2.403 30 K HA 0.194 4.512 4.320 -0.003 0.000 0.199 30 K C 1.341 177.935 176.600 -0.011 0.000 1.199 30 K CA -0.294 55.986 56.287 -0.012 0.000 0.924 30 K CB 0.222 32.717 32.500 -0.008 0.000 1.137 30 K HN 0.018 nan 8.250 nan 0.000 0.510 31 E N 1.711 121.906 120.200 -0.009 0.000 2.038 31 E HA -0.116 4.232 4.350 -0.003 0.000 0.195 31 E C 0.531 177.127 176.600 -0.007 0.000 1.000 31 E CA 1.798 58.194 56.400 -0.006 0.000 0.803 31 E CB 0.030 29.727 29.700 -0.005 0.000 0.750 31 E HN 0.474 nan 8.360 nan 0.000 0.448 32 T N -0.698 113.848 114.554 -0.013 0.000 2.863 32 T HA 0.387 4.735 4.350 -0.003 0.000 0.285 32 T C -0.564 174.112 174.700 -0.040 0.000 1.009 32 T CA -1.198 60.893 62.100 -0.014 0.000 0.989 32 T CB 2.021 70.886 68.868 -0.006 0.000 1.004 32 T HN -0.203 nan 8.240 nan 0.000 0.455 33 K N 2.827 123.201 120.400 -0.042 0.000 2.382 33 K HA 0.370 4.688 4.320 -0.003 0.000 0.286 33 K C -0.802 175.683 176.600 -0.191 0.000 1.062 33 K CA -0.264 55.949 56.287 -0.123 0.000 1.000 33 K CB -0.442 32.000 32.500 -0.097 0.000 0.954 33 K HN 0.551 nan 8.250 nan 0.000 0.470 34 V N 6.046 125.780 119.914 -0.299 0.000 2.617 34 V HA 0.468 4.586 4.120 -0.003 0.000 0.298 34 V C -0.530 175.163 176.094 -0.669 0.000 1.048 34 V CA -0.562 61.505 62.300 -0.389 0.000 0.964 34 V CB 0.750 32.309 31.823 -0.440 0.000 1.004 34 V HN 0.610 nan 8.190 nan 0.000 0.466 35 F N 3.273 123.001 119.950 -0.370 0.000 2.493 35 F HA 0.578 5.103 4.527 -0.003 0.000 0.329 35 F C -0.465 175.144 175.800 -0.318 0.000 1.126 35 F CA -0.545 57.315 58.000 -0.234 0.000 0.937 35 F CB 1.425 40.378 39.000 -0.078 0.000 1.146 35 F HN 0.343 nan 8.300 nan 0.000 0.442 36 Y N 1.347 121.761 120.300 0.190 0.000 2.342 36 Y HA 0.618 5.166 4.550 -0.003 0.000 0.334 36 Y C 0.297 176.294 175.900 0.162 0.000 1.067 36 Y CA -0.599 57.586 58.100 0.141 0.000 1.128 36 Y CB 1.803 40.308 38.460 0.074 0.000 1.200 36 Y HN 0.574 nan 8.280 nan 0.000 0.464 37 S N 2.882 118.770 115.700 0.312 0.000 2.651 37 S HA 0.877 5.345 4.470 -0.003 0.000 0.279 37 S C -1.071 173.710 174.600 0.301 0.000 1.148 37 S CA -1.022 57.333 58.200 0.257 0.000 0.837 37 S CB 1.844 65.151 63.200 0.178 0.000 1.138 37 S HN 0.629 nan 8.310 nan 0.000 0.478 38 I N -0.924 119.799 120.570 0.255 0.000 2.730 38 I HA 0.850 5.018 4.170 -0.003 0.000 0.298 38 I C -0.542 175.728 176.117 0.254 0.000 1.089 38 I CA -0.803 60.655 61.300 0.262 0.000 1.041 38 I CB 2.324 40.423 38.000 0.165 0.000 1.235 38 I HN 0.843 nan 8.210 nan 0.000 0.423 39 T N 0.726 115.461 114.554 0.303 0.000 2.916 39 T HA 0.965 5.313 4.350 -0.003 0.000 0.292 39 T C -0.037 174.801 174.700 0.231 0.000 1.064 39 T CA -0.406 61.844 62.100 0.250 0.000 1.011 39 T CB 1.651 70.703 68.868 0.306 0.000 1.152 39 T HN 1.942 nan 8.240 nan 0.000 0.510 40 G N 0.675 109.588 108.800 0.188 0.000 2.406 40 G HA2 0.157 4.115 3.960 -0.003 0.000 0.680 40 G HA3 0.157 4.115 3.960 -0.003 0.000 0.680 40 G C -1.338 173.661 174.900 0.166 0.000 1.338 40 G CA -1.140 44.070 45.100 0.182 0.000 0.941 40 G HN 0.935 nan 8.290 nan 0.000 0.633 41 Q N 0.125 120.033 119.800 0.180 0.000 2.311 41 Q HA 0.426 4.764 4.340 -0.003 0.000 0.272 41 Q C 1.373 177.561 176.000 0.315 0.000 1.012 41 Q CA 0.810 56.741 55.803 0.213 0.000 0.891 41 Q CB 1.168 30.023 28.738 0.196 0.000 1.201 41 Q HN 2.409 nan 8.270 nan 0.000 0.391 42 G N 1.251 110.223 108.800 0.287 0.000 2.254 42 G HA2 -0.323 3.636 3.960 -0.003 0.000 0.225 42 G HA3 -0.323 3.636 3.960 -0.003 0.000 0.225 42 G C 0.534 175.594 174.900 0.267 0.000 1.003 42 G CA 0.325 45.594 45.100 0.281 0.000 0.622 42 G HN 0.750 nan 8.290 nan 0.000 0.507 43 A N 0.696 123.638 122.820 0.204 0.000 2.283 43 A HA 0.521 4.839 4.320 -0.003 0.000 0.225 43 A C 1.767 179.428 177.584 0.128 0.000 2.109 43 A CA 1.669 53.810 52.037 0.174 0.000 0.889 43 A CB -0.208 18.886 19.000 0.156 0.000 1.437 43 A HN 0.658 nan 8.150 nan 0.000 0.595 44 D N -0.455 120.016 120.400 0.119 0.000 2.389 44 D HA 0.149 4.788 4.640 -0.003 0.000 0.206 44 D C 0.346 176.695 176.300 0.081 0.000 1.055 44 D CA 0.377 54.431 54.000 0.090 0.000 0.856 44 D CB 0.193 41.040 40.800 0.078 0.000 0.957 44 D HN 0.321 nan 8.370 nan 0.000 0.509 45 K N 0.565 121.025 120.400 0.100 0.000 2.267 45 K HA 0.489 4.808 4.320 -0.003 0.000 0.246 45 K C -2.803 173.861 176.600 0.107 0.000 0.954 45 K CA -2.363 53.979 56.287 0.091 0.000 0.824 45 K CB 2.202 34.756 32.500 0.090 0.000 1.167 45 K HN -0.207 nan 8.250 nan 0.000 0.431 46 P HA -0.035 nan 4.420 nan 0.000 0.262 46 P C -2.482 174.899 177.300 0.136 0.000 1.182 46 P CA -0.692 62.463 63.100 0.093 0.000 0.761 46 P CB -0.135 31.606 31.700 0.068 0.000 0.795 47 P HA 0.030 nan 4.420 nan 0.000 0.280 47 P C -0.423 176.941 177.300 0.107 0.000 1.300 47 P CA 0.144 63.322 63.100 0.129 0.000 0.785 47 P CB 0.396 32.189 31.700 0.156 0.000 0.874 48 V N 3.468 123.426 119.914 0.073 0.000 2.811 48 V HA 0.321 4.439 4.120 -0.003 0.000 0.302 48 V C 1.835 177.950 176.094 0.036 0.000 1.063 48 V CA 1.394 63.732 62.300 0.064 0.000 1.088 48 V CB 0.064 31.917 31.823 0.050 0.000 0.982 48 V HN 0.965 nan 8.190 nan 0.000 0.485 49 G N 2.878 111.703 108.800 0.041 0.000 2.179 49 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.260 49 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.260 49 G C 0.610 175.476 174.900 -0.057 0.000 0.977 49 G CA 0.379 45.484 45.100 0.009 0.000 0.641 49 G HN 0.665 nan 8.290 nan 0.000 0.533 50 V N -0.681 119.170 119.914 -0.105 0.000 2.407 50 V HA 0.157 4.275 4.120 -0.003 0.000 0.248 50 V C 1.215 176.940 176.094 -0.615 0.000 1.055 50 V CA 1.921 63.995 62.300 -0.376 0.000 1.049 50 V CB -0.446 31.077 31.823 -0.500 0.000 0.662 50 V HN 0.352 nan 8.190 nan 0.000 0.455 51 F N -0.090 119.797 119.950 -0.105 0.000 2.520 51 F HA 0.706 5.231 4.527 -0.003 0.000 0.322 51 F C -0.056 175.742 175.800 -0.003 0.000 1.103 51 F CA -1.021 56.941 58.000 -0.063 0.000 0.926 51 F CB 1.501 40.437 39.000 -0.106 0.000 1.154 51 F HN -0.074 nan 8.300 nan 0.000 0.453 52 I N 1.000 121.680 120.570 0.183 0.000 3.108 52 I HA 0.720 4.888 4.170 -0.003 0.000 0.312 52 I C -1.625 174.591 176.117 0.165 0.000 1.095 52 I CA -1.121 60.268 61.300 0.149 0.000 1.000 52 I CB 2.827 40.889 38.000 0.104 0.000 1.229 52 I HN 0.658 nan 8.210 nan 0.000 0.454 53 I N 1.912 122.577 120.570 0.158 0.000 2.499 53 I HA 0.345 4.513 4.170 -0.003 0.000 0.288 53 I C -0.253 175.967 176.117 0.171 0.000 1.048 53 I CA -0.386 61.011 61.300 0.161 0.000 1.062 53 I CB 1.939 40.029 38.000 0.150 0.000 1.238 53 I HN 0.732 nan 8.210 nan 0.000 0.426 54 E N 6.588 126.896 120.200 0.179 0.000 2.493 54 E HA -0.033 4.315 4.350 -0.003 0.000 0.255 54 E C 0.892 177.618 176.600 0.210 0.000 0.999 54 E CA 0.050 56.559 56.400 0.183 0.000 0.934 54 E CB 0.690 30.515 29.700 0.208 0.000 0.940 54 E HN 0.557 nan 8.360 nan 0.000 0.473 55 R N 3.435 124.081 120.500 0.243 0.000 2.189 55 R HA -0.125 4.213 4.340 -0.003 0.000 0.223 55 R C 0.929 177.447 176.300 0.362 0.000 1.092 55 R CA 1.192 57.497 56.100 0.342 0.000 0.989 55 R CB 0.105 30.618 30.300 0.354 0.000 0.876 55 R HN 0.475 nan 8.270 nan 0.000 0.457 56 E N 0.427 120.766 120.200 0.233 0.000 2.364 56 E HA -0.023 4.325 4.350 -0.003 0.000 0.196 56 E C 1.189 177.858 176.600 0.116 0.000 0.990 56 E CA 1.233 57.686 56.400 0.090 0.000 0.886 56 E CB 0.728 30.459 29.700 0.053 0.000 0.866 56 E HN 0.595 nan 8.360 nan 0.000 0.493 57 T N -4.151 110.466 114.554 0.106 0.000 3.018 57 T HA 0.240 4.588 4.350 -0.003 0.000 0.246 57 T C 1.585 176.072 174.700 -0.355 0.000 1.026 57 T CA 0.558 62.650 62.100 -0.013 0.000 1.081 57 T CB 0.808 69.787 68.868 0.185 0.000 0.970 57 T HN 0.157 nan 8.240 nan 0.000 0.475 58 G N 0.718 109.277 108.800 -0.402 0.000 2.141 58 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.242 58 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.242 58 G C -0.186 174.451 174.900 -0.439 0.000 0.982 58 G CA -0.287 44.337 45.100 -0.794 0.000 0.662 58 G HN 0.599 nan 8.290 nan 0.000 0.527 59 W N 0.629 121.830 121.300 -0.165 0.000 2.529 59 W HA 0.568 5.226 4.660 -0.004 0.000 0.319 59 W C 1.017 177.512 176.519 -0.041 0.000 1.362 59 W CA -0.716 56.576 57.345 -0.090 0.000 1.348 59 W CB 0.501 29.928 29.460 -0.055 0.000 1.403 59 W HN 0.102 nan 8.180 nan 0.000 0.519 60 L N 5.941 127.301 121.223 0.228 0.000 2.331 60 L HA 0.307 4.645 4.340 -0.003 0.000 0.278 60 L C -0.086 176.935 176.870 0.252 0.000 1.106 60 L CA 0.132 55.087 54.840 0.192 0.000 0.824 60 L CB 0.376 42.502 42.059 0.113 0.000 1.142 60 L HN 0.428 nan 8.230 nan 0.000 0.443 61 K N 3.821 124.350 120.400 0.215 0.000 2.395 61 K HA 0.485 4.803 4.320 -0.003 0.000 0.247 61 K C -1.320 175.365 176.600 0.141 0.000 0.973 61 K CA -0.751 55.628 56.287 0.154 0.000 0.828 61 K CB 2.974 35.524 32.500 0.085 0.000 1.272 61 K HN 0.356 nan 8.250 nan 0.000 0.439 62 V N 1.555 121.502 119.914 0.055 0.000 2.483 62 V HA 0.219 4.337 4.120 -0.003 0.000 0.295 62 V C 0.769 176.884 176.094 0.035 0.000 1.035 62 V CA 0.022 62.235 62.300 -0.146 0.000 0.896 62 V CB 1.390 33.095 31.823 -0.197 0.000 0.986 62 V HN 1.020 nan 8.190 nan 0.000 0.447 63 T N 2.628 117.146 114.554 -0.060 0.000 3.037 63 T HA 0.236 4.584 4.350 -0.003 0.000 0.252 63 T C 0.436 175.113 174.700 -0.039 0.000 1.073 63 T CA 0.592 62.723 62.100 0.051 0.000 1.091 63 T CB -0.043 68.789 68.868 -0.060 0.000 0.935 63 T HN 0.904 nan 8.240 nan 0.000 0.488 64 Q N 0.200 119.848 119.800 -0.253 0.000 2.553 64 Q HA 0.591 4.929 4.340 -0.003 0.000 0.293 64 Q C -3.411 172.296 176.000 -0.489 0.000 1.038 64 Q CA -2.699 52.665 55.803 -0.732 0.000 0.777 64 Q CB 1.157 29.646 28.738 -0.414 0.000 1.487 64 Q HN -0.105 nan 8.270 nan 0.000 0.426 65 P HA 0.048 nan 4.420 nan 0.000 0.266 65 P C -0.790 176.483 177.300 -0.045 0.000 1.195 65 P CA 0.339 63.385 63.100 -0.090 0.000 0.768 65 P CB 0.409 32.044 31.700 -0.108 0.000 0.838 66 L N 2.176 123.429 121.223 0.050 0.000 2.400 66 L HA 0.557 4.895 4.340 -0.003 0.000 0.264 66 L C 0.443 177.364 176.870 0.084 0.000 1.061 66 L CA -0.437 54.457 54.840 0.090 0.000 0.799 66 L CB 0.860 43.029 42.059 0.183 0.000 1.240 66 L HN 0.275 nan 8.230 nan 0.000 0.461 67 D N 0.008 120.469 120.400 0.102 0.000 2.476 67 D HA 0.162 4.800 4.640 -0.003 0.000 0.251 67 D C 0.450 176.787 176.300 0.061 0.000 1.291 67 D CA -0.481 53.557 54.000 0.065 0.000 0.939 67 D CB 1.438 42.265 40.800 0.044 0.000 1.221 67 D HN 0.391 nan 8.370 nan 0.000 0.567 68 R N 2.377 122.906 120.500 0.048 0.000 2.152 68 R HA -0.125 4.213 4.340 -0.003 0.000 0.232 68 R C 0.490 176.790 176.300 -0.001 0.000 1.117 68 R CA 1.310 57.425 56.100 0.026 0.000 0.981 68 R CB 0.411 30.725 30.300 0.024 0.000 0.870 68 R HN 0.316 nan 8.270 nan 0.000 0.451 69 E N -0.358 119.844 120.200 0.004 0.000 2.371 69 E HA 0.018 4.367 4.350 -0.003 0.000 0.194 69 E C 1.386 177.981 176.600 -0.008 0.000 1.012 69 E CA 0.914 57.312 56.400 -0.004 0.000 0.860 69 E CB 0.207 29.908 29.700 0.000 0.000 0.811 69 E HN 0.412 nan 8.360 nan 0.000 0.502 70 A N 0.294 123.113 122.820 -0.001 0.000 1.862 70 A HA 0.210 4.528 4.320 -0.003 0.000 0.211 70 A C 0.741 178.303 177.584 -0.036 0.000 1.220 70 A CA 0.580 52.616 52.037 -0.001 0.000 0.616 70 A CB 0.373 19.389 19.000 0.026 0.000 0.878 70 A HN 0.137 nan 8.150 nan 0.000 0.453 71 I N -1.674 118.855 120.570 -0.067 0.000 2.548 71 I HA 0.418 4.586 4.170 -0.003 0.000 0.287 71 I C 0.534 176.513 176.117 -0.230 0.000 1.103 71 I CA -0.254 60.911 61.300 -0.224 0.000 1.049 71 I CB 2.056 39.775 38.000 -0.469 0.000 1.232 71 I HN 0.208 nan 8.210 nan 0.000 0.429 72 A N 5.127 127.833 122.820 -0.190 0.000 2.063 72 A HA 0.174 4.492 4.320 -0.003 0.000 0.211 72 A C 0.815 178.327 177.584 -0.120 0.000 1.177 72 A CA 0.678 52.652 52.037 -0.105 0.000 0.759 72 A CB 0.333 19.296 19.000 -0.062 0.000 0.857 72 A HN 0.661 nan 8.150 nan 0.000 0.468 73 K N -0.510 119.757 120.400 -0.222 0.000 2.507 73 K HA 0.540 4.858 4.320 -0.003 0.000 0.251 73 K C -2.066 174.369 176.600 -0.274 0.000 0.943 73 K CA -0.484 55.709 56.287 -0.156 0.000 0.794 73 K CB 1.062 33.508 32.500 -0.089 0.000 1.188 73 K HN 0.213 nan 8.250 nan 0.000 0.428 74 Y N 4.225 124.502 120.300 -0.038 0.000 2.341 74 Y HA 0.447 4.996 4.550 -0.002 0.000 0.337 74 Y C -0.048 175.765 175.900 -0.144 0.000 1.014 74 Y CA -0.857 57.189 58.100 -0.090 0.000 1.111 74 Y CB 1.408 39.737 38.460 -0.218 0.000 1.194 74 Y HN 0.320 nan 8.280 nan 0.000 0.462 75 I N 5.727 126.330 120.570 0.055 0.000 2.382 75 I HA 0.391 4.559 4.170 -0.003 0.000 0.286 75 I C -0.825 175.286 176.117 -0.009 0.000 1.002 75 I CA -0.408 60.875 61.300 -0.029 0.000 1.135 75 I CB 0.925 38.927 38.000 0.004 0.000 1.288 75 I HN 0.411 nan 8.210 nan 0.000 0.448 76 L N 5.791 126.933 121.223 -0.135 0.000 2.301 76 L HA 0.575 4.913 4.340 -0.003 0.000 0.264 76 L C -1.322 175.435 176.870 -0.188 0.000 1.016 76 L CA -0.961 53.840 54.840 -0.064 0.000 0.821 76 L CB 2.128 44.107 42.059 -0.134 0.000 1.346 76 L HN 0.375 nan 8.230 nan 0.000 0.429 77 Y N -0.105 120.182 120.300 -0.022 0.000 2.361 77 Y HA 0.329 4.877 4.550 -0.003 0.000 0.337 77 Y C 0.273 176.085 175.900 -0.146 0.000 0.965 77 Y CA -0.617 57.422 58.100 -0.102 0.000 1.091 77 Y CB 2.358 40.751 38.460 -0.112 0.000 1.182 77 Y HN 0.545 nan 8.280 nan 0.000 0.450 78 S N 3.213 118.871 115.700 -0.070 0.000 2.586 78 S HA 0.506 4.974 4.470 -0.003 0.000 0.274 78 S C -0.953 173.524 174.600 -0.206 0.000 1.281 78 S CA -0.654 57.534 58.200 -0.019 0.000 1.035 78 S CB 0.698 63.921 63.200 0.038 0.000 0.962 78 S HN 0.668 nan 8.310 nan 0.000 0.512 79 H N 0.571 119.731 119.070 0.151 0.000 2.538 79 H HA 0.640 5.194 4.556 -0.003 0.000 0.353 79 H C -0.691 174.679 175.328 0.070 0.000 1.109 79 H CA -0.700 55.409 56.048 0.103 0.000 1.192 79 H CB 1.980 31.788 29.762 0.076 0.000 1.555 79 H HN 0.898 nan 8.280 nan 0.000 0.518 80 A N 3.402 126.277 122.820 0.092 0.000 2.285 80 A HA 0.528 4.846 4.320 -0.003 0.000 0.310 80 A C -0.589 176.960 177.584 -0.059 0.000 1.266 80 A CA -0.575 51.395 52.037 -0.111 0.000 0.832 80 A CB 0.510 19.444 19.000 -0.110 0.000 1.163 80 A HN 0.367 nan 8.150 nan 0.000 0.499 81 V N 2.714 122.592 119.914 -0.060 0.000 2.495 81 V HA 0.496 4.614 4.120 -0.003 0.000 0.298 81 V C 0.776 176.901 176.094 0.053 0.000 1.031 81 V CA -0.407 61.902 62.300 0.015 0.000 0.871 81 V CB 1.836 33.683 31.823 0.040 0.000 0.988 81 V HN 1.087 nan 8.190 nan 0.000 0.432 82 S N 2.742 118.468 115.700 0.043 0.000 2.573 82 S HA 0.042 4.510 4.470 -0.003 0.000 0.277 82 S C 1.572 176.270 174.600 0.164 0.000 1.346 82 S CA 0.222 58.468 58.200 0.075 0.000 1.034 82 S CB 1.034 64.256 63.200 0.037 0.000 0.879 82 S HN 1.262 nan 8.310 nan 0.000 0.528 83 S N 1.542 117.388 115.700 0.243 0.000 2.419 83 S HA -0.220 4.248 4.470 -0.003 0.000 0.235 83 S C 1.244 175.889 174.600 0.075 0.000 1.019 83 S CA 1.494 59.846 58.200 0.253 0.000 0.982 83 S CB -1.060 62.317 63.200 0.294 0.000 0.789 83 S HN 0.844 nan 8.310 nan 0.000 0.490 84 N N 0.760 119.494 118.700 0.057 0.000 2.467 84 N HA 0.227 4.965 4.740 -0.003 0.000 0.184 84 N C 0.938 176.450 175.510 0.004 0.000 1.106 84 N CA 0.321 53.384 53.050 0.022 0.000 0.892 84 N CB 0.042 38.541 38.487 0.020 0.000 0.969 84 N HN 0.687 nan 8.380 nan 0.000 0.454 85 G N 0.970 109.773 108.800 0.005 0.000 2.144 85 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.218 85 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.218 85 G C -0.410 174.488 174.900 -0.004 0.000 0.988 85 G CA -0.408 44.684 45.100 -0.013 0.000 0.659 85 G HN 0.317 nan 8.290 nan 0.000 0.522 86 E N 0.373 120.577 120.200 0.007 0.000 2.166 86 E HA 0.596 4.944 4.350 -0.003 0.000 0.275 86 E C 0.557 177.165 176.600 0.013 0.000 0.941 86 E CA -0.242 56.163 56.400 0.007 0.000 0.784 86 E CB 1.719 31.422 29.700 0.006 0.000 1.115 86 E HN 0.630 nan 8.360 nan 0.000 0.399 87 A N 2.421 125.252 122.820 0.018 0.000 2.548 87 A HA 0.046 4.364 4.320 -0.003 0.000 0.247 87 A C 1.179 178.773 177.584 0.017 0.000 1.067 87 A CA -0.081 51.973 52.037 0.029 0.000 0.757 87 A CB -0.039 18.991 19.000 0.050 0.000 0.996 87 A HN 0.556 nan 8.150 nan 0.000 0.504 88 V N -0.109 119.808 119.914 0.006 0.000 3.174 88 V HA 0.236 4.354 4.120 -0.003 0.000 0.254 88 V C 0.493 176.591 176.094 0.006 0.000 1.120 88 V CA 0.987 63.286 62.300 -0.001 0.000 1.114 88 V CB -0.772 31.040 31.823 -0.019 0.000 0.756 88 V HN 0.768 nan 8.190 nan 0.000 0.467 89 E N 0.128 120.337 120.200 0.015 0.000 2.393 89 E HA 0.399 4.747 4.350 -0.003 0.000 0.273 89 E C -1.485 175.134 176.600 0.031 0.000 0.918 89 E CA -0.980 55.432 56.400 0.020 0.000 0.773 89 E CB 1.762 31.474 29.700 0.020 0.000 1.275 89 E HN 0.216 nan 8.360 nan 0.000 0.451 90 D N 2.291 122.707 120.400 0.027 0.000 2.472 90 D HA 0.069 4.707 4.640 -0.003 0.000 0.237 90 D C -2.382 173.930 176.300 0.020 0.000 1.141 90 D CA -0.621 53.397 54.000 0.030 0.000 0.875 90 D CB 0.268 41.085 40.800 0.028 0.000 1.192 90 D HN -0.037 nan 8.370 nan 0.000 0.450 91 P HA -0.049 nan 4.420 nan 0.000 0.258 91 P C -0.492 176.851 177.300 0.073 0.000 1.172 91 P CA 0.123 63.157 63.100 -0.110 0.000 0.762 91 P CB 0.319 31.913 31.700 -0.177 0.000 0.764 92 M N 3.176 122.778 119.600 0.003 0.000 2.120 92 M HA 0.148 4.627 4.480 -0.003 0.000 0.354 92 M C 0.525 176.723 176.300 -0.169 0.000 1.287 92 M CA -0.723 54.564 55.300 -0.022 0.000 1.103 92 M CB -0.273 32.299 32.600 -0.047 0.000 1.623 92 M HN 0.292 nan 8.290 nan 0.000 0.471 93 E N 3.894 123.887 120.200 -0.345 0.000 2.392 93 E HA 0.269 4.617 4.350 -0.003 0.000 0.264 93 E C -1.191 175.123 176.600 -0.477 0.000 1.024 93 E CA 0.072 55.931 56.400 -0.902 0.000 0.903 93 E CB 0.627 29.901 29.700 -0.710 0.000 0.963 93 E HN 0.609 nan 8.360 nan 0.000 0.432 94 I N 4.885 125.168 120.570 -0.478 0.000 2.478 94 I HA 0.217 4.385 4.170 -0.003 0.000 0.287 94 I C -1.057 174.909 176.117 -0.251 0.000 1.042 94 I CA -0.971 60.160 61.300 -0.281 0.000 1.067 94 I CB 1.880 39.743 38.000 -0.228 0.000 1.233 94 I HN 0.305 nan 8.210 nan 0.000 0.431 95 V N 7.376 127.182 119.914 -0.180 0.000 2.417 95 V HA 0.495 4.613 4.120 -0.003 0.000 0.291 95 V C -0.115 175.923 176.094 -0.093 0.000 1.024 95 V CA -0.431 61.791 62.300 -0.130 0.000 0.861 95 V CB 2.072 33.835 31.823 -0.100 0.000 0.985 95 V HN 0.462 nan 8.190 nan 0.000 0.436 96 I N 3.532 124.060 120.570 -0.070 0.000 2.382 96 I HA 0.343 4.512 4.170 -0.003 0.000 0.285 96 I C 0.263 176.438 176.117 0.096 0.000 1.007 96 I CA -0.098 61.199 61.300 -0.005 0.000 1.142 96 I CB 1.846 39.783 38.000 -0.105 0.000 1.289 96 I HN 0.470 nan 8.210 nan 0.000 0.453 97 T N 5.914 120.510 114.554 0.071 0.000 2.771 97 T HA 0.344 4.692 4.350 -0.003 0.000 0.291 97 T C 0.076 174.844 174.700 0.114 0.000 0.954 97 T CA -0.362 61.777 62.100 0.065 0.000 1.045 97 T CB 1.033 69.916 68.868 0.026 0.000 0.917 97 T HN 0.196 nan 8.240 nan 0.000 0.484 98 V N 5.127 125.112 119.914 0.119 0.000 2.406 98 V HA 0.384 4.502 4.120 -0.003 0.000 0.272 98 V C 0.929 177.066 176.094 0.072 0.000 1.043 98 V CA -0.948 61.434 62.300 0.137 0.000 0.915 98 V CB 0.746 32.666 31.823 0.162 0.000 0.988 98 V HN 1.044 nan 8.190 nan 0.000 0.466 99 T N 0.494 115.089 114.554 0.068 0.000 2.907 99 T HA 0.449 4.797 4.350 -0.003 0.000 0.284 99 T C -0.426 174.295 174.700 0.036 0.000 1.004 99 T CA -0.737 61.387 62.100 0.039 0.000 1.063 99 T CB 1.551 70.439 68.868 0.033 0.000 0.992 99 T HN 0.628 nan 8.240 nan 0.000 0.483 100 D N 1.173 121.584 120.400 0.018 0.000 2.345 100 D HA 0.218 4.856 4.640 -0.003 0.000 0.247 100 D C -0.105 176.205 176.300 0.017 0.000 1.108 100 D CA -0.063 53.946 54.000 0.014 0.000 0.894 100 D CB 0.682 41.481 40.800 -0.002 0.000 1.203 100 D HN 0.411 nan 8.370 nan 0.000 0.430 101 Q N 1.761 121.573 119.800 0.020 0.000 2.351 101 Q HA 0.261 4.599 4.340 -0.003 0.000 0.273 101 Q C -0.724 175.284 176.000 0.015 0.000 1.077 101 Q CA -0.916 54.899 55.803 0.020 0.000 0.843 101 Q CB 1.466 30.219 28.738 0.025 0.000 1.367 101 Q HN 0.384 nan 8.270 nan 0.000 0.449 102 N N 2.081 120.790 118.700 0.015 0.000 3.124 102 N HA -0.010 4.728 4.740 -0.003 0.000 0.284 102 N C -0.680 174.836 175.510 0.009 0.000 1.209 102 N CA 0.039 53.096 53.050 0.011 0.000 1.149 102 N CB 0.085 38.581 38.487 0.014 0.000 1.434 102 N HN 0.416 nan 8.380 nan 0.000 0.529 103 D N -0.530 119.875 120.400 0.008 0.000 2.479 103 D HA 0.072 4.711 4.640 -0.003 0.000 0.218 103 D C -0.638 175.665 176.300 0.005 0.000 1.177 103 D CA -0.164 53.840 54.000 0.008 0.000 0.830 103 D CB -0.359 40.448 40.800 0.012 0.000 1.014 103 D HN 0.180 nan 8.370 nan 0.000 0.503 104 N N 1.422 120.122 118.700 0.000 0.000 2.392 104 N HA 0.218 4.956 4.740 -0.003 0.000 0.283 104 N C -0.273 175.231 175.510 -0.011 0.000 1.003 104 N CA -0.598 52.450 53.050 -0.004 0.000 0.892 104 N CB 2.398 40.881 38.487 -0.006 0.000 1.193 104 N HN 0.209 nan 8.380 nan 0.000 0.487 105 R N 1.621 122.116 120.500 -0.008 0.000 2.441 105 R HA 0.455 4.793 4.340 -0.003 0.000 0.284 105 R C -2.674 173.606 176.300 -0.033 0.000 1.070 105 R CA -1.304 54.786 56.100 -0.016 0.000 1.047 105 R CB -0.023 30.276 30.300 -0.002 0.000 1.016 105 R HN 0.151 nan 8.270 nan 0.000 0.477 106 P HA -0.116 nan 4.420 nan 0.000 0.264 106 P C -1.190 176.053 177.300 -0.095 0.000 1.179 106 P CA 0.476 63.502 63.100 -0.123 0.000 0.763 106 P CB 0.443 32.018 31.700 -0.209 0.000 0.806 107 E N 2.007 122.151 120.200 -0.093 0.000 2.256 107 E HA 0.448 4.796 4.350 -0.003 0.000 0.268 107 E C -1.190 175.410 176.600 -0.001 0.000 0.877 107 E CA -0.812 55.584 56.400 -0.007 0.000 0.757 107 E CB 0.804 30.529 29.700 0.042 0.000 1.183 107 E HN 0.089 nan 8.360 nan 0.000 0.418 108 F N 1.872 121.912 119.950 0.150 0.000 2.518 108 F HA 0.052 4.578 4.527 -0.001 0.000 0.359 108 F C 2.158 178.070 175.800 0.186 0.000 1.118 108 F CA 0.623 58.778 58.000 0.258 0.000 1.287 108 F CB 1.417 40.645 39.000 0.379 0.000 1.132 108 F HN 0.753 nan 8.300 nan 0.000 0.587 109 T N -0.685 114.121 114.554 0.420 0.000 3.007 109 T HA -0.043 4.305 4.350 -0.003 0.000 0.270 109 T C 0.398 175.124 174.700 0.043 0.000 1.107 109 T CA 0.916 63.142 62.100 0.210 0.000 1.118 109 T CB -0.216 68.787 68.868 0.224 0.000 0.889 109 T HN 0.641 nan 8.240 nan 0.000 0.506 110 Q N -0.832 118.901 119.800 -0.113 0.000 2.456 110 Q HA 0.470 4.808 4.340 -0.003 0.000 0.283 110 Q C 0.174 175.957 176.000 -0.363 0.000 1.084 110 Q CA -0.685 54.836 55.803 -0.471 0.000 0.801 110 Q CB 2.232 30.317 28.738 -1.088 0.000 1.434 110 Q HN 0.135 nan 8.270 nan 0.000 0.419 111 E N -0.256 119.784 120.200 -0.267 0.000 2.276 111 E HA 0.091 4.439 4.350 -0.003 0.000 0.193 111 E C -0.525 175.969 176.600 -0.177 0.000 0.983 111 E CA 0.376 56.695 56.400 -0.135 0.000 0.861 111 E CB 0.903 30.559 29.700 -0.074 0.000 0.817 111 E HN 0.210 nan 8.360 nan 0.000 0.485 112 V N 1.514 121.258 119.914 -0.283 0.000 2.532 112 V HA 0.270 4.388 4.120 -0.003 0.000 0.294 112 V C -1.145 174.783 176.094 -0.277 0.000 1.036 112 V CA -0.707 61.483 62.300 -0.184 0.000 0.876 112 V CB 1.037 32.799 31.823 -0.102 0.000 1.012 112 V HN 0.038 nan 8.190 nan 0.000 0.432 113 F N 2.242 122.137 119.950 -0.092 0.000 2.385 113 F HA 0.552 5.077 4.527 -0.003 0.000 0.336 113 F C 0.845 176.600 175.800 -0.074 0.000 1.100 113 F CA -0.423 57.533 58.000 -0.073 0.000 1.116 113 F CB 1.125 40.071 39.000 -0.089 0.000 1.166 113 F HN 0.411 nan 8.300 nan 0.000 0.511 114 E N 0.993 121.259 120.200 0.110 0.000 2.183 114 E HA 0.674 5.022 4.350 -0.003 0.000 0.271 114 E C -0.241 176.381 176.600 0.035 0.000 0.919 114 E CA -0.807 55.620 56.400 0.044 0.000 0.781 114 E CB 2.264 31.973 29.700 0.016 0.000 1.140 114 E HN 0.816 nan 8.360 nan 0.000 0.402 115 G N 0.577 109.378 108.800 0.002 0.000 2.694 115 G HA2 0.601 4.559 3.960 -0.003 0.000 0.290 115 G HA3 0.601 4.559 3.960 -0.003 0.000 0.290 115 G C -1.200 173.697 174.900 -0.005 0.000 1.386 115 G CA -0.666 44.425 45.100 -0.015 0.000 0.872 115 G HN 0.435 nan 8.290 nan 0.000 0.475 116 S N -1.636 114.068 115.700 0.007 0.000 2.541 116 S HA 0.787 5.255 4.470 -0.003 0.000 0.271 116 S C -1.298 173.329 174.600 0.046 0.000 1.133 116 S CA -0.884 57.336 58.200 0.034 0.000 0.876 116 S CB 1.778 64.998 63.200 0.033 0.000 1.105 116 S HN 1.631 nan 8.310 nan 0.000 0.470 117 V N 0.832 120.794 119.914 0.080 0.000 2.888 117 V HA 0.855 4.973 4.120 -0.003 0.000 0.309 117 V C -0.238 175.909 176.094 0.089 0.000 1.114 117 V CA -0.607 61.748 62.300 0.092 0.000 0.940 117 V CB 1.709 33.621 31.823 0.149 0.000 1.021 117 V HN 1.520 nan 8.190 nan 0.000 0.426 118 A N 3.847 126.707 122.820 0.067 0.000 2.425 118 A HA 0.421 4.739 4.320 -0.003 0.000 0.249 118 A C 1.025 178.647 177.584 0.063 0.000 1.084 118 A CA 0.417 52.487 52.037 0.057 0.000 0.781 118 A CB 0.223 19.247 19.000 0.040 0.000 1.019 118 A HN 1.121 nan 8.150 nan 0.000 0.490 119 E N 2.357 122.595 120.200 0.062 0.000 2.204 119 E HA -0.135 4.213 4.350 -0.003 0.000 0.195 119 E C 1.248 177.872 176.600 0.040 0.000 0.990 119 E CA 1.181 57.618 56.400 0.062 0.000 0.821 119 E CB -0.169 29.567 29.700 0.060 0.000 0.750 119 E HN 0.672 nan 8.360 nan 0.000 0.477 120 G N 1.034 109.854 108.800 0.033 0.000 3.141 120 G HA2 0.306 4.264 3.960 -0.003 0.000 0.218 120 G HA3 0.306 4.264 3.960 -0.003 0.000 0.218 120 G C 0.486 175.398 174.900 0.019 0.000 1.170 120 G CA 0.018 45.132 45.100 0.023 0.000 0.769 120 G HN 0.386 nan 8.290 nan 0.000 0.546 121 A N 0.850 123.685 122.820 0.025 0.000 2.566 121 A HA 0.418 4.736 4.320 -0.003 0.000 0.245 121 A C 0.933 178.524 177.584 0.011 0.000 1.056 121 A CA -0.050 52.000 52.037 0.023 0.000 0.757 121 A CB -0.059 18.962 19.000 0.036 0.000 0.979 121 A HN 0.997 nan 8.150 nan 0.000 0.508 122 V N 1.384 121.303 119.914 0.008 0.000 2.763 122 V HA 0.294 4.412 4.120 -0.003 0.000 0.306 122 V C -2.350 173.741 176.094 -0.004 0.000 1.059 122 V CA -1.892 60.409 62.300 0.001 0.000 1.138 122 V CB -0.252 31.572 31.823 0.001 0.000 0.940 122 V HN 0.739 nan 8.190 nan 0.000 0.489 123 P HA 0.211 nan 4.420 nan 0.000 0.263 123 P C 1.013 178.306 177.300 -0.011 0.000 1.168 123 P CA 1.974 65.059 63.100 -0.024 0.000 0.759 123 P CB 0.393 32.074 31.700 -0.031 0.000 0.782 124 G N 1.180 109.977 108.800 -0.005 0.000 2.176 124 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.232 124 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.232 124 G C 0.242 175.149 174.900 0.010 0.000 0.986 124 G CA -0.140 44.961 45.100 0.002 0.000 0.643 124 G HN 0.599 nan 8.290 nan 0.000 0.522 125 T N 2.473 117.037 114.554 0.017 0.000 2.814 125 T HA 0.500 4.848 4.350 -0.003 0.000 0.297 125 T C 0.786 175.505 174.700 0.033 0.000 0.956 125 T CA 0.563 62.677 62.100 0.023 0.000 1.123 125 T CB 1.154 70.038 68.868 0.028 0.000 0.902 125 T HN 0.357 nan 8.240 nan 0.000 0.528 126 S N 2.547 118.259 115.700 0.020 0.000 2.549 126 S HA 0.143 4.611 4.470 -0.003 0.000 0.283 126 S C 1.236 175.845 174.600 0.016 0.000 1.320 126 S CA -0.821 57.386 58.200 0.012 0.000 1.058 126 S CB 1.077 64.275 63.200 -0.003 0.000 0.882 126 S HN 0.536 nan 8.310 nan 0.000 0.498 127 V N 2.597 122.515 119.914 0.006 0.000 3.013 127 V HA 0.328 4.446 4.120 -0.003 0.000 0.238 127 V C 0.312 176.386 176.094 -0.033 0.000 1.161 127 V CA 0.806 63.105 62.300 -0.000 0.000 1.170 127 V CB -0.248 31.572 31.823 -0.004 0.000 0.917 127 V HN 0.949 nan 8.190 nan 0.000 0.478 128 M N -1.153 118.409 119.600 -0.063 0.000 3.196 128 M HA 0.510 4.988 4.480 -0.003 0.000 0.279 128 M C -1.650 174.578 176.300 -0.121 0.000 1.173 128 M CA -0.830 54.425 55.300 -0.074 0.000 0.820 128 M CB 2.180 34.732 32.600 -0.080 0.000 1.621 128 M HN -0.113 nan 8.290 nan 0.000 0.521 129 K N 1.708 122.025 120.400 -0.139 0.000 2.482 129 K HA 0.731 5.049 4.320 -0.003 0.000 0.251 129 K C -1.589 174.765 176.600 -0.409 0.000 0.936 129 K CA -0.768 55.383 56.287 -0.227 0.000 0.791 129 K CB 2.537 34.953 32.500 -0.141 0.000 1.213 129 K HN 0.815 nan 8.250 nan 0.000 0.428 130 V N 0.128 119.656 119.914 -0.643 0.000 2.630 130 V HA 0.752 4.870 4.120 -0.003 0.000 0.305 130 V C -0.770 174.978 176.094 -0.577 0.000 1.046 130 V CA -0.411 61.206 62.300 -1.139 0.000 0.934 130 V CB 1.636 32.803 31.823 -1.094 0.000 1.003 130 V HN 0.730 nan 8.190 nan 0.000 0.451 131 S N 2.183 117.796 115.700 -0.146 0.000 2.538 131 S HA 0.942 5.410 4.470 -0.003 0.000 0.288 131 S C -0.278 174.523 174.600 0.335 0.000 1.108 131 S CA -0.180 58.107 58.200 0.145 0.000 0.971 131 S CB 1.634 64.953 63.200 0.197 0.000 1.041 131 S HN 1.644 nan 8.310 nan 0.000 0.483 132 A N 1.838 124.764 122.820 0.177 0.000 2.454 132 A HA 0.934 5.252 4.320 -0.003 0.000 0.302 132 A C -0.215 177.345 177.584 -0.041 0.000 1.079 132 A CA -0.869 51.090 52.037 -0.129 0.000 0.731 132 A CB 1.379 19.989 19.000 -0.650 0.000 1.299 132 A HN 0.827 nan 8.150 nan 0.000 0.413 133 T N -1.151 113.372 114.554 -0.052 0.000 2.924 133 T HA 0.749 5.098 4.350 -0.003 0.000 0.291 133 T C -1.323 173.341 174.700 -0.061 0.000 1.045 133 T CA -0.639 61.443 62.100 -0.031 0.000 1.015 133 T CB 2.004 70.876 68.868 0.007 0.000 1.103 133 T HN 0.526 nan 8.240 nan 0.000 0.496 134 D N -0.263 120.109 120.400 -0.047 0.000 2.863 134 D HA 0.503 5.141 4.640 -0.003 0.000 0.245 134 D C 0.640 176.925 176.300 -0.026 0.000 1.211 134 D CA -0.686 53.286 54.000 -0.046 0.000 0.888 134 D CB 2.146 42.910 40.800 -0.060 0.000 1.483 134 D HN 0.653 nan 8.370 nan 0.000 0.533 135 A N 3.631 126.440 122.820 -0.019 0.000 2.119 135 A HA -0.008 4.311 4.320 -0.003 0.000 0.217 135 A C 0.853 178.429 177.584 -0.013 0.000 1.153 135 A CA 0.725 52.755 52.037 -0.012 0.000 0.692 135 A CB -0.004 18.992 19.000 -0.006 0.000 0.799 135 A HN 0.528 nan 8.150 nan 0.000 0.458 136 D N 0.096 120.486 120.400 -0.015 0.000 2.325 136 D HA 0.119 4.757 4.640 -0.003 0.000 0.262 136 D C -0.211 176.076 176.300 -0.021 0.000 1.263 136 D CA -0.150 53.841 54.000 -0.014 0.000 1.020 136 D CB 0.074 40.868 40.800 -0.011 0.000 1.117 136 D HN 0.086 nan 8.370 nan 0.000 0.545 137 D N 0.096 120.481 120.400 -0.025 0.000 2.517 137 D HA 0.005 4.643 4.640 -0.003 0.000 0.220 137 D C 0.578 176.844 176.300 -0.057 0.000 1.158 137 D CA -0.151 53.826 54.000 -0.037 0.000 0.992 137 D CB -0.047 40.730 40.800 -0.038 0.000 1.058 137 D HN 0.210 nan 8.370 nan 0.000 0.516 138 D N 1.701 122.073 120.400 -0.047 0.000 2.190 138 D HA -0.194 4.444 4.640 -0.003 0.000 0.200 138 D C 1.649 177.900 176.300 -0.081 0.000 0.992 138 D CA 1.177 55.145 54.000 -0.053 0.000 0.854 138 D CB 0.505 41.286 40.800 -0.032 0.000 0.936 138 D HN 0.230 nan 8.370 nan 0.000 0.462 139 V N 0.126 119.996 119.914 -0.073 0.000 2.488 139 V HA -0.030 4.088 4.120 -0.003 0.000 0.246 139 V C 1.528 177.555 176.094 -0.112 0.000 1.046 139 V CA 1.435 63.689 62.300 -0.077 0.000 1.053 139 V CB -0.289 31.502 31.823 -0.053 0.000 0.679 139 V HN 0.296 nan 8.190 nan 0.000 0.458 140 N N -0.477 118.151 118.700 -0.120 0.000 2.159 140 N HA 0.113 4.851 4.740 -0.003 0.000 0.217 140 N C 0.560 175.961 175.510 -0.181 0.000 1.223 140 N CA 0.798 53.770 53.050 -0.129 0.000 0.896 140 N CB 1.554 39.995 38.487 -0.077 0.000 1.064 140 N HN 0.678 nan 8.380 nan 0.000 0.518 141 T N -3.329 111.085 114.554 -0.234 0.000 2.654 141 T HA 0.409 4.757 4.350 -0.003 0.000 0.289 141 T C -0.456 173.992 174.700 -0.420 0.000 1.062 141 T CA -0.438 61.509 62.100 -0.256 0.000 1.041 141 T CB 0.965 69.778 68.868 -0.093 0.000 1.417 141 T HN -0.092 nan 8.240 nan 0.000 0.510 142 Y N 0.231 120.521 120.300 -0.016 0.000 2.584 142 Y HA 0.358 4.908 4.550 0.000 0.000 0.254 142 Y C 1.785 177.667 175.900 -0.031 0.000 1.177 142 Y CA -0.829 57.257 58.100 -0.023 0.000 1.216 142 Y CB -0.288 38.159 38.460 -0.023 0.000 1.172 142 Y HN 0.481 nan 8.280 nan 0.000 0.529 143 N N 0.833 119.570 118.700 0.061 0.000 2.443 143 N HA -0.104 4.634 4.740 -0.003 0.000 0.184 143 N C 1.495 177.008 175.510 0.006 0.000 1.037 143 N CA 1.192 54.259 53.050 0.029 0.000 0.896 143 N CB 0.036 38.527 38.487 0.007 0.000 0.959 143 N HN 0.370 nan 8.380 nan 0.000 0.442 144 A N -0.954 121.867 122.820 0.002 0.000 2.508 144 A HA 0.580 4.898 4.320 -0.003 0.000 0.257 144 A C 0.544 178.120 177.584 -0.014 0.000 1.226 144 A CA -0.235 51.791 52.037 -0.019 0.000 0.947 144 A CB 0.189 19.174 19.000 -0.024 0.000 1.079 144 A HN 0.135 nan 8.150 nan 0.000 0.531 145 A N 0.943 123.783 122.820 0.033 0.000 2.410 145 A HA 0.571 4.889 4.320 -0.003 0.000 0.292 145 A C -0.143 177.414 177.584 -0.045 0.000 1.232 145 A CA 0.050 52.117 52.037 0.050 0.000 0.893 145 A CB -0.672 18.449 19.000 0.201 0.000 1.131 145 A HN 0.405 nan 8.150 nan 0.000 0.530 146 I N 2.600 123.098 120.570 -0.121 0.000 2.315 146 I HA 0.414 4.582 4.170 -0.003 0.000 0.291 146 I C 0.682 176.595 176.117 -0.340 0.000 1.006 146 I CA -0.066 61.060 61.300 -0.291 0.000 1.265 146 I CB 1.680 39.402 38.000 -0.463 0.000 1.387 146 I HN 0.647 nan 8.210 nan 0.000 0.475 147 A N 6.998 129.636 122.820 -0.304 0.000 2.276 147 A HA 0.622 4.940 4.320 -0.003 0.000 0.316 147 A C -1.133 176.282 177.584 -0.282 0.000 1.229 147 A CA -0.298 51.613 52.037 -0.211 0.000 0.851 147 A CB 0.221 19.166 19.000 -0.091 0.000 1.165 147 A HN 0.574 nan 8.150 nan 0.000 0.513 148 Y N 1.292 121.598 120.300 0.009 0.000 2.310 148 Y HA 0.556 5.103 4.550 -0.005 0.000 0.326 148 Y C 1.196 177.125 175.900 0.049 0.000 1.151 148 Y CA 0.306 58.436 58.100 0.050 0.000 1.195 148 Y CB 1.907 40.397 38.460 0.049 0.000 1.210 148 Y HN 0.766 nan 8.280 nan 0.000 0.483 149 T N -0.069 114.625 114.554 0.233 0.000 2.883 149 T HA 0.687 5.035 4.350 -0.003 0.000 0.301 149 T C -0.990 173.787 174.700 0.129 0.000 1.158 149 T CA -0.889 61.295 62.100 0.140 0.000 1.007 149 T CB 1.208 70.131 68.868 0.092 0.000 1.186 149 T HN 0.436 nan 8.240 nan 0.000 0.499 150 I N 2.599 123.221 120.570 0.086 0.000 2.315 150 I HA 0.277 4.445 4.170 -0.003 0.000 0.291 150 I C 1.130 177.283 176.117 0.060 0.000 1.006 150 I CA -0.783 60.556 61.300 0.065 0.000 1.265 150 I CB 1.756 39.793 38.000 0.062 0.000 1.387 150 I HN 0.548 nan 8.210 nan 0.000 0.475 151 V N 3.846 123.793 119.914 0.054 0.000 2.379 151 V HA -0.007 4.112 4.120 -0.003 0.000 0.243 151 V C 0.805 176.926 176.094 0.045 0.000 1.035 151 V CA 1.053 63.383 62.300 0.049 0.000 1.035 151 V CB -0.263 31.588 31.823 0.047 0.000 0.673 151 V HN 0.872 nan 8.190 nan 0.000 0.457 152 S N -0.937 114.791 115.700 0.046 0.000 2.596 152 S HA 0.620 5.088 4.470 -0.003 0.000 0.270 152 S C -1.127 173.516 174.600 0.073 0.000 1.155 152 S CA -0.695 57.537 58.200 0.053 0.000 0.827 152 S CB 2.606 65.831 63.200 0.043 0.000 1.130 152 S HN 0.346 nan 8.310 nan 0.000 0.467 153 Q N 0.454 120.311 119.800 0.094 0.000 2.323 153 Q HA 0.566 4.904 4.340 -0.003 0.000 0.271 153 Q C -2.344 173.740 176.000 0.140 0.000 1.048 153 Q CA -0.367 55.529 55.803 0.155 0.000 0.792 153 Q CB 2.061 30.926 28.738 0.210 0.000 1.280 153 Q HN 0.791 nan 8.270 nan 0.000 0.441 154 D N 4.973 125.463 120.400 0.151 0.000 2.757 154 D HA 0.487 5.125 4.640 -0.003 0.000 0.249 154 D C -2.589 173.721 176.300 0.016 0.000 1.168 154 D CA -1.634 52.409 54.000 0.071 0.000 0.870 154 D CB 2.289 43.108 40.800 0.032 0.000 1.411 154 D HN 0.258 nan 8.370 nan 0.000 0.525 155 P HA 0.224 nan 4.420 nan 0.000 0.279 155 P C -0.564 176.731 177.300 -0.008 0.000 1.276 155 P CA -0.332 62.713 63.100 -0.092 0.000 0.801 155 P CB 0.784 32.364 31.700 -0.200 0.000 1.127 156 E N 0.320 120.499 120.200 -0.035 0.000 2.354 156 E HA 0.280 4.628 4.350 -0.003 0.000 0.260 156 E C -0.413 176.130 176.600 -0.095 0.000 1.405 156 E CA -0.019 56.378 56.400 -0.005 0.000 1.728 156 E CB -0.384 29.319 29.700 0.004 0.000 1.471 156 E HN 0.317 nan 8.360 nan 0.000 0.441 157 L N 0.488 121.572 121.223 -0.231 0.000 2.409 157 L HA 0.333 4.671 4.340 -0.003 0.000 0.262 157 L C -1.833 174.688 176.870 -0.581 0.000 0.992 157 L CA -2.087 52.439 54.840 -0.525 0.000 0.817 157 L CB 2.484 43.964 42.059 -0.965 0.000 1.350 157 L HN -0.112 nan 8.230 nan 0.000 0.411 158 P HA -0.040 nan 4.420 nan 0.000 0.229 158 P C -0.141 176.889 177.300 -0.450 0.000 1.160 158 P CA 1.060 63.886 63.100 -0.456 0.000 0.777 158 P CB 0.190 31.595 31.700 -0.493 0.000 0.814 159 H N -1.941 117.071 119.070 -0.096 0.000 2.731 159 H HA 0.331 4.885 4.556 -0.003 0.000 0.368 159 H C 1.175 176.461 175.328 -0.071 0.000 1.168 159 H CA -0.962 55.037 56.048 -0.081 0.000 1.181 159 H CB 1.992 31.697 29.762 -0.096 0.000 1.743 159 H HN -0.339 nan 8.280 nan 0.000 0.547 160 K N 0.664 121.119 120.400 0.092 0.000 2.211 160 K HA -0.054 4.264 4.320 -0.003 0.000 0.204 160 K C -0.201 176.422 176.600 0.037 0.000 1.047 160 K CA 1.042 57.357 56.287 0.047 0.000 0.935 160 K CB 0.139 32.658 32.500 0.033 0.000 0.728 160 K HN 0.522 nan 8.250 nan 0.000 0.452 161 N N 0.416 119.126 118.700 0.016 0.000 2.733 161 N HA 0.079 4.817 4.740 -0.003 0.000 0.271 161 N C 0.233 175.668 175.510 -0.126 0.000 1.720 161 N CA -0.087 52.949 53.050 -0.023 0.000 0.803 161 N CB 1.183 39.662 38.487 -0.013 0.000 1.208 161 N HN -0.052 nan 8.380 nan 0.000 0.498 162 M N -0.196 119.224 119.600 -0.300 0.000 2.279 162 M HA 0.091 4.569 4.480 -0.003 0.000 0.264 162 M C 0.097 175.846 176.300 -0.919 0.000 1.062 162 M CA 1.281 56.131 55.300 -0.750 0.000 1.099 162 M CB -0.706 31.050 32.600 -1.408 0.000 1.394 162 M HN 0.172 nan 8.290 nan 0.000 0.426 163 F N -1.954 117.923 119.950 -0.121 0.000 2.620 163 F HA 0.588 5.113 4.527 -0.003 0.000 0.320 163 F C 0.366 176.130 175.800 -0.059 0.000 1.069 163 F CA -1.044 56.898 58.000 -0.098 0.000 0.953 163 F CB 1.563 40.494 39.000 -0.115 0.000 1.322 163 F HN -0.341 nan 8.300 nan 0.000 0.479 164 T N 0.240 114.893 114.554 0.165 0.000 2.864 164 T HA 0.681 5.029 4.350 -0.003 0.000 0.299 164 T C -2.062 172.674 174.700 0.061 0.000 1.166 164 T CA -0.609 61.542 62.100 0.085 0.000 1.007 164 T CB 1.787 70.681 68.868 0.043 0.000 1.219 164 T HN 0.616 nan 8.240 nan 0.000 0.506 165 V N 3.629 123.568 119.914 0.043 0.000 2.680 165 V HA 0.599 4.717 4.120 -0.003 0.000 0.309 165 V C -0.346 175.766 176.094 0.030 0.000 1.052 165 V CA -1.011 61.298 62.300 0.015 0.000 0.908 165 V CB 1.899 33.731 31.823 0.015 0.000 1.001 165 V HN 0.952 nan 8.190 nan 0.000 0.431 166 N N 5.135 123.837 118.700 0.003 0.000 2.431 166 N HA 0.108 4.846 4.740 -0.003 0.000 0.265 166 N C 1.092 176.658 175.510 0.092 0.000 1.184 166 N CA 0.370 53.436 53.050 0.027 0.000 0.943 166 N CB 0.774 39.262 38.487 0.001 0.000 1.080 166 N HN 0.814 nan 8.380 nan 0.000 0.477 167 R N 2.876 123.438 120.500 0.103 0.000 2.133 167 R HA -0.179 4.159 4.340 -0.003 0.000 0.247 167 R C 0.254 176.686 176.300 0.220 0.000 1.151 167 R CA 1.925 58.110 56.100 0.141 0.000 0.971 167 R CB 0.248 30.589 30.300 0.069 0.000 0.866 167 R HN 0.622 nan 8.270 nan 0.000 0.447 168 D N -1.758 118.743 120.400 0.169 0.000 2.201 168 D HA -0.060 4.578 4.640 -0.003 0.000 0.209 168 D C 1.784 178.242 176.300 0.263 0.000 0.961 168 D CA 1.800 55.908 54.000 0.179 0.000 0.861 168 D CB -0.024 40.831 40.800 0.092 0.000 0.997 168 D HN 0.385 nan 8.370 nan 0.000 0.486 169 T N -3.144 111.483 114.554 0.122 0.000 3.037 169 T HA 0.309 4.657 4.350 -0.003 0.000 0.251 169 T C 1.698 176.227 174.700 -0.285 0.000 1.079 169 T CA 0.831 62.930 62.100 -0.002 0.000 1.067 169 T CB 0.560 69.413 68.868 -0.026 0.000 0.948 169 T HN 0.180 nan 8.240 nan 0.000 0.496 170 G N 1.118 109.634 108.800 -0.472 0.000 2.155 170 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.257 170 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.257 170 G C 0.094 174.736 174.900 -0.430 0.000 0.983 170 G CA 0.107 44.674 45.100 -0.888 0.000 0.676 170 G HN 0.723 nan 8.290 nan 0.000 0.528 171 V N 1.160 120.931 119.914 -0.238 0.000 2.572 171 V HA 0.418 4.536 4.120 -0.003 0.000 0.291 171 V C 1.035 177.060 176.094 -0.116 0.000 1.039 171 V CA 0.045 62.252 62.300 -0.155 0.000 1.055 171 V CB 1.386 33.155 31.823 -0.090 0.000 0.969 171 V HN 0.313 nan 8.190 nan 0.000 0.482 172 I N 4.191 124.693 120.570 -0.114 0.000 2.359 172 I HA 0.402 4.571 4.170 -0.003 0.000 0.294 172 I C 0.229 176.343 176.117 -0.005 0.000 0.987 172 I CA 0.347 61.603 61.300 -0.074 0.000 1.225 172 I CB 1.670 39.581 38.000 -0.149 0.000 1.366 172 I HN 0.616 nan 8.210 nan 0.000 0.466 173 S N 4.247 119.985 115.700 0.065 0.000 2.566 173 S HA 0.422 4.891 4.470 -0.003 0.000 0.298 173 S C -0.454 174.264 174.600 0.196 0.000 1.083 173 S CA -0.721 57.537 58.200 0.097 0.000 0.978 173 S CB 2.176 65.403 63.200 0.044 0.000 1.073 173 S HN 0.267 nan 8.310 nan 0.000 0.491 174 V N 3.319 123.329 119.914 0.160 0.000 2.452 174 V HA -0.032 4.086 4.120 -0.003 0.000 0.286 174 V C 1.125 177.190 176.094 -0.047 0.000 0.995 174 V CA 0.352 62.664 62.300 0.020 0.000 1.116 174 V CB -0.053 31.763 31.823 -0.012 0.000 0.954 174 V HN 0.780 nan 8.190 nan 0.000 0.473 175 L N 5.741 126.890 121.223 -0.123 0.000 2.168 175 L HA 0.165 4.503 4.340 -0.003 0.000 0.203 175 L C 1.289 178.096 176.870 -0.104 0.000 1.078 175 L CA 1.801 56.589 54.840 -0.087 0.000 0.780 175 L CB 0.054 42.066 42.059 -0.077 0.000 0.939 175 L HN 0.886 nan 8.230 nan 0.000 0.451 176 T N -3.259 111.205 114.554 -0.151 0.000 2.888 176 T HA 0.607 4.955 4.350 -0.003 0.000 0.288 176 T C 0.015 174.673 174.700 -0.070 0.000 1.063 176 T CA -0.180 61.864 62.100 -0.094 0.000 1.010 176 T CB 1.165 69.991 68.868 -0.070 0.000 1.214 176 T HN 0.295 nan 8.240 nan 0.000 0.533 177 S N -0.977 114.720 115.700 -0.005 0.000 2.645 177 S HA 0.677 5.145 4.470 -0.003 0.000 0.266 177 S C 1.255 175.889 174.600 0.056 0.000 1.258 177 S CA -0.007 58.200 58.200 0.013 0.000 0.990 177 S CB 0.444 63.660 63.200 0.027 0.000 0.967 177 S HN 2.347 nan 8.310 nan 0.000 0.556 178 G N -0.677 108.137 108.800 0.023 0.000 2.205 178 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.180 178 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.180 178 G C -0.055 174.851 174.900 0.010 0.000 1.004 178 G CA -0.314 44.791 45.100 0.008 0.000 0.670 178 G HN 0.738 nan 8.290 nan 0.000 0.496 179 L N 1.474 122.697 121.223 -0.000 0.000 2.615 179 L HA 0.317 4.655 4.340 -0.003 0.000 0.284 179 L C 0.018 176.959 176.870 0.118 0.000 1.237 179 L CA 0.698 55.582 54.840 0.074 0.000 0.905 179 L CB 0.441 42.526 42.059 0.045 0.000 1.149 179 L HN 0.242 nan 8.230 nan 0.000 0.499 180 D N 3.278 123.796 120.400 0.196 0.000 2.336 180 D HA 0.115 4.754 4.640 -0.003 0.000 0.248 180 D C 0.719 177.056 176.300 0.061 0.000 1.326 180 D CA -0.546 53.509 54.000 0.092 0.000 0.973 180 D CB 0.927 41.752 40.800 0.042 0.000 1.255 180 D HN 0.404 nan 8.370 nan 0.000 0.558 181 R N 2.460 122.993 120.500 0.056 0.000 2.127 181 R HA -0.132 4.206 4.340 -0.003 0.000 0.238 181 R C 1.048 177.329 176.300 -0.031 0.000 1.134 181 R CA 1.460 57.586 56.100 0.043 0.000 0.975 181 R CB 0.342 30.669 30.300 0.045 0.000 0.865 181 R HN 0.476 nan 8.270 nan 0.000 0.447 182 E N -0.465 119.693 120.200 -0.069 0.000 2.047 182 E HA -0.116 4.232 4.350 -0.003 0.000 0.191 182 E C 2.029 178.505 176.600 -0.206 0.000 0.987 182 E CA 1.796 58.132 56.400 -0.107 0.000 0.799 182 E CB 0.113 29.759 29.700 -0.090 0.000 0.752 182 E HN 0.296 nan 8.360 nan 0.000 0.449 183 S N -0.163 115.320 115.700 -0.362 0.000 2.348 183 S HA -0.060 4.409 4.470 -0.003 0.000 0.219 183 S C 0.098 174.141 174.600 -0.927 0.000 1.033 183 S CA 0.891 58.639 58.200 -0.754 0.000 0.974 183 S CB -0.020 62.480 63.200 -1.167 0.000 0.868 183 S HN 0.214 nan 8.310 nan 0.000 0.459 184 Y N 0.649 120.923 120.300 -0.044 0.000 2.787 184 Y HA 0.431 4.979 4.550 -0.003 0.000 0.352 184 Y C -2.466 173.385 175.900 -0.082 0.000 1.027 184 Y CA -3.036 54.983 58.100 -0.135 0.000 1.219 184 Y CB 0.209 38.530 38.460 -0.231 0.000 1.110 184 Y HN 0.090 nan 8.280 nan 0.000 0.614 185 P HA -0.125 nan 4.420 nan 0.000 0.218 185 P C 0.546 177.887 177.300 0.069 0.000 1.146 185 P CA 1.623 64.743 63.100 0.033 0.000 0.813 185 P CB 0.454 32.151 31.700 -0.004 0.000 0.778 186 T N -3.087 111.455 114.554 -0.020 0.000 2.932 186 T HA 0.513 4.861 4.350 -0.003 0.000 0.318 186 T C -1.986 172.609 174.700 -0.175 0.000 1.265 186 T CA -0.753 61.357 62.100 0.017 0.000 1.036 186 T CB 0.738 69.614 68.868 0.013 0.000 1.209 186 T HN -0.279 nan 8.240 nan 0.000 0.484 187 Y N 1.063 121.415 120.300 0.088 0.000 2.446 187 Y HA 0.607 5.156 4.550 -0.003 0.000 0.345 187 Y C 0.655 176.553 175.900 -0.003 0.000 0.984 187 Y CA -0.766 57.383 58.100 0.081 0.000 1.058 187 Y CB 2.649 41.233 38.460 0.207 0.000 1.220 187 Y HN 0.629 nan 8.280 nan 0.000 0.455 188 T N 5.086 119.720 114.554 0.133 0.000 2.772 188 T HA 0.544 4.892 4.350 -0.003 0.000 0.288 188 T C -0.527 174.214 174.700 0.068 0.000 0.994 188 T CA -0.606 61.530 62.100 0.060 0.000 0.951 188 T CB 0.001 68.886 68.868 0.029 0.000 0.933 188 T HN 0.327 nan 8.240 nan 0.000 0.447 189 L N 3.310 124.539 121.223 0.010 0.000 2.309 189 L HA 0.629 4.967 4.340 -0.003 0.000 0.282 189 L C -0.185 176.672 176.870 -0.022 0.000 1.036 189 L CA -1.230 53.610 54.840 0.000 0.000 0.806 189 L CB 1.562 43.581 42.059 -0.065 0.000 1.220 189 L HN 0.268 nan 8.230 nan 0.000 0.429 190 V N 3.780 123.692 119.914 -0.004 0.000 2.383 190 V HA 0.314 4.432 4.120 -0.003 0.000 0.275 190 V C 0.157 176.240 176.094 -0.019 0.000 1.036 190 V CA -0.554 61.734 62.300 -0.019 0.000 0.889 190 V CB 1.760 33.587 31.823 0.006 0.000 0.985 190 V HN 0.547 nan 8.190 nan 0.000 0.459 191 V N 3.063 122.932 119.914 -0.076 0.000 2.667 191 V HA 0.724 4.842 4.120 -0.003 0.000 0.308 191 V C -0.548 175.603 176.094 0.095 0.000 1.048 191 V CA -0.721 61.566 62.300 -0.022 0.000 0.928 191 V CB 1.650 33.388 31.823 -0.141 0.000 1.004 191 V HN 0.890 nan 8.190 nan 0.000 0.444 192 Q N 2.304 122.266 119.800 0.270 0.000 2.342 192 Q HA 0.809 5.147 4.340 -0.003 0.000 0.267 192 Q C -0.861 175.379 176.000 0.400 0.000 1.038 192 Q CA -0.758 55.249 55.803 0.340 0.000 0.832 192 Q CB 2.160 30.997 28.738 0.165 0.000 1.323 192 Q HN 1.264 nan 8.270 nan 0.000 0.448 193 A N 2.090 125.059 122.820 0.248 0.000 2.319 193 A HA 0.845 5.163 4.320 -0.003 0.000 0.310 193 A C -1.284 176.199 177.584 -0.168 0.000 1.152 193 A CA -0.279 51.628 52.037 -0.218 0.000 0.783 193 A CB 1.363 19.908 19.000 -0.758 0.000 1.184 193 A HN 0.724 nan 8.150 nan 0.000 0.474 194 A N 2.924 125.634 122.820 -0.184 0.000 2.355 194 A HA 0.722 5.040 4.320 -0.003 0.000 0.317 194 A C -0.282 177.216 177.584 -0.142 0.000 1.094 194 A CA -0.485 51.482 52.037 -0.116 0.000 0.764 194 A CB 0.794 19.757 19.000 -0.062 0.000 1.230 194 A HN 0.933 nan 8.150 nan 0.000 0.448 195 D N 0.620 120.961 120.400 -0.099 0.000 2.469 195 D HA 0.405 5.043 4.640 -0.003 0.000 0.278 195 D C 0.548 176.824 176.300 -0.041 0.000 1.231 195 D CA -0.578 53.376 54.000 -0.076 0.000 1.075 195 D CB -0.057 40.711 40.800 -0.053 0.000 1.121 195 D HN 0.584 nan 8.370 nan 0.000 0.571 196 L N -1.148 120.076 121.223 0.002 0.000 3.781 196 L HA -0.311 4.027 4.340 -0.003 0.000 0.426 196 L C -0.188 176.657 176.870 -0.041 0.000 1.197 196 L CA 0.747 55.597 54.840 0.016 0.000 0.907 196 L CB -1.867 40.195 42.059 0.006 0.000 1.812 196 L HN 0.598 nan 8.230 nan 0.000 0.956 197 Q N -2.251 117.521 119.800 -0.047 0.000 2.487 197 Q HA -0.297 4.041 4.340 -0.003 0.000 0.279 197 Q C 1.260 177.213 176.000 -0.079 0.000 1.228 197 Q CA 0.879 56.634 55.803 -0.081 0.000 0.873 197 Q CB -1.750 26.900 28.738 -0.146 0.000 1.260 197 Q HN 1.004 nan 8.270 nan 0.000 0.471 198 G N -0.843 107.910 108.800 -0.078 0.000 2.258 198 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.233 198 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.233 198 G C 0.645 175.519 174.900 -0.044 0.000 1.006 198 G CA 0.293 45.355 45.100 -0.063 0.000 0.620 198 G HN 0.311 nan 8.290 nan 0.000 0.511 199 E N 1.145 121.319 120.200 -0.044 0.000 2.230 199 E HA 0.172 4.520 4.350 -0.003 0.000 0.192 199 E C 2.014 178.601 176.600 -0.022 0.000 0.987 199 E CA 0.930 57.311 56.400 -0.031 0.000 0.841 199 E CB -0.224 29.455 29.700 -0.035 0.000 0.783 199 E HN 0.623 nan 8.360 nan 0.000 0.481 200 G N 0.828 109.614 108.800 -0.024 0.000 2.735 200 G HA2 0.349 4.307 3.960 -0.003 0.000 0.192 200 G HA3 0.349 4.307 3.960 -0.003 0.000 0.192 200 G C 0.132 175.023 174.900 -0.016 0.000 1.547 200 G CA -0.641 44.450 45.100 -0.016 0.000 1.080 200 G HN 0.032 nan 8.290 nan 0.000 0.569 201 L N 0.232 121.445 121.223 -0.016 0.000 2.467 201 L HA 0.342 4.681 4.340 -0.003 0.000 0.270 201 L C 0.217 177.075 176.870 -0.021 0.000 1.205 201 L CA 0.067 54.900 54.840 -0.012 0.000 0.828 201 L CB 1.056 43.109 42.059 -0.010 0.000 1.101 201 L HN 0.251 nan 8.230 nan 0.000 0.479 202 S N 0.063 115.762 115.700 -0.002 0.000 2.542 202 S HA 0.626 5.094 4.470 -0.003 0.000 0.293 202 S C -0.408 174.217 174.600 0.041 0.000 1.089 202 S CA -0.638 57.568 58.200 0.011 0.000 0.961 202 S CB 2.223 65.441 63.200 0.030 0.000 1.062 202 S HN 0.685 nan 8.310 nan 0.000 0.483 203 T N 1.146 115.748 114.554 0.080 0.000 2.901 203 T HA 0.824 5.172 4.350 -0.003 0.000 0.293 203 T C -0.875 174.014 174.700 0.314 0.000 1.084 203 T CA -0.426 61.774 62.100 0.167 0.000 1.008 203 T CB 1.532 70.503 68.868 0.171 0.000 1.170 203 T HN 0.809 nan 8.240 nan 0.000 0.509 204 T N -0.148 114.582 114.554 0.293 0.000 2.916 204 T HA 0.912 5.260 4.350 -0.003 0.000 0.292 204 T C -0.634 174.128 174.700 0.103 0.000 1.055 204 T CA -0.603 61.635 62.100 0.231 0.000 1.009 204 T CB 1.590 70.520 68.868 0.105 0.000 1.118 204 T HN 1.067 nan 8.240 nan 0.000 0.497 205 A N 1.198 123.886 122.820 -0.219 0.000 2.602 205 A HA 0.805 5.123 4.320 -0.003 0.000 0.290 205 A C -1.282 176.173 177.584 -0.214 0.000 1.114 205 A CA -1.137 50.721 52.037 -0.297 0.000 0.683 205 A CB 1.419 19.992 19.000 -0.711 0.000 1.281 205 A HN 0.836 nan 8.150 nan 0.000 0.416 206 K N 0.324 120.667 120.400 -0.095 0.000 2.206 206 K HA 0.654 4.972 4.320 -0.003 0.000 0.264 206 K C -0.583 176.027 176.600 0.017 0.000 0.967 206 K CA -0.340 55.919 56.287 -0.047 0.000 0.844 206 K CB 2.062 34.544 32.500 -0.030 0.000 1.099 206 K HN 0.822 nan 8.250 nan 0.000 0.441 207 A N 2.918 125.721 122.820 -0.029 0.000 2.256 207 A HA 0.373 4.691 4.320 -0.003 0.000 0.317 207 A C -0.529 177.028 177.584 -0.044 0.000 1.318 207 A CA -0.671 51.352 52.037 -0.023 0.000 0.894 207 A CB 0.608 19.527 19.000 -0.134 0.000 1.165 207 A HN 0.454 nan 8.150 nan 0.000 0.525 208 V N 4.908 124.814 119.914 -0.013 0.000 2.348 208 V HA 0.272 4.390 4.120 -0.003 0.000 0.270 208 V C -0.092 175.987 176.094 -0.025 0.000 1.037 208 V CA 0.104 62.397 62.300 -0.011 0.000 0.872 208 V CB 0.523 32.346 31.823 0.000 0.000 1.002 208 V HN 0.719 nan 8.190 nan 0.000 0.464 209 I N 4.243 124.794 120.570 -0.032 0.000 2.362 209 I HA 0.326 4.494 4.170 -0.003 0.000 0.289 209 I C 0.397 176.571 176.117 0.095 0.000 0.994 209 I CA -0.084 61.190 61.300 -0.043 0.000 1.158 209 I CB 1.827 39.663 38.000 -0.273 0.000 1.315 209 I HN 0.457 nan 8.210 nan 0.000 0.451 210 T N 5.805 120.406 114.554 0.078 0.000 2.845 210 T HA 0.345 4.693 4.350 -0.003 0.000 0.288 210 T C 0.000 174.783 174.700 0.138 0.000 0.980 210 T CA -0.366 61.796 62.100 0.103 0.000 1.071 210 T CB 1.446 70.349 68.868 0.058 0.000 0.941 210 T HN 0.167 nan 8.240 nan 0.000 0.487 211 V N 5.106 125.124 119.914 0.173 0.000 2.432 211 V HA 0.351 4.469 4.120 -0.003 0.000 0.275 211 V C 0.277 176.434 176.094 0.106 0.000 1.043 211 V CA -0.553 61.853 62.300 0.177 0.000 0.925 211 V CB 0.936 32.908 31.823 0.249 0.000 0.985 211 V HN 0.747 nan 8.190 nan 0.000 0.466 212 K N 2.627 123.079 120.400 0.086 0.000 2.185 212 K HA 0.479 4.797 4.320 -0.003 0.000 0.240 212 K C -0.467 176.162 176.600 0.049 0.000 0.983 212 K CA -0.932 55.389 56.287 0.057 0.000 0.873 212 K CB 0.994 33.522 32.500 0.047 0.000 1.118 212 K HN 0.536 nan 8.250 nan 0.000 0.441 213 D N 0.000 120.421 120.400 0.034 0.000 6.856 213 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 213 D CA 0.000 54.016 54.000 0.027 0.000 0.868 213 D CB 0.000 40.811 40.800 0.018 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683