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 1nln_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSSEQELKAI VKDLGCGPYF LGTYDKRFPG FVSPHKLACA IVNTAGRETG DATA SEQUENCE GVHWMAFAWN PRSKTCYLFE PFGFSDQRLK QVYQFEYESL LRRSAIASSP DATA SEQUENCE DRCITLEKST QSVQGPNSAA CGLFCCMFLH AFANWPQTPM DHNPTMNLIT DATA SEQUENCE GVPNSMLNSP QVQPTLRRNQ EQLYSFLERH SPYFRSHSAQ IRSATSFCHL DATA SEQUENCE KNM 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.981 174.900 0.136 0.000 0.946 2 G CA 0.000 45.162 45.100 0.103 0.000 0.502 3 S N -0.138 115.705 115.700 0.240 0.000 2.500 3 S HA 0.729 5.197 4.470 -0.002 0.000 0.301 3 S C 0.343 175.114 174.600 0.285 0.000 1.092 3 S CA -0.088 58.233 58.200 0.203 0.000 1.030 3 S CB 1.505 64.778 63.200 0.122 0.000 1.031 3 S HN 1.325 nan 8.310 nan 0.000 0.483 4 S N 2.031 117.833 115.700 0.169 0.000 2.669 4 S HA 0.347 4.816 4.470 -0.002 0.000 0.270 4 S C 0.873 175.527 174.600 0.091 0.000 1.225 4 S CA -0.606 57.706 58.200 0.186 0.000 0.991 4 S CB 0.525 63.790 63.200 0.108 0.000 0.987 4 S HN 0.722 nan 8.310 nan 0.000 0.552 5 E N 0.225 120.501 120.200 0.127 0.000 2.085 5 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 5 E C 2.065 178.618 176.600 -0.079 0.000 0.994 5 E CA 1.436 57.825 56.400 -0.017 0.000 0.801 5 E CB -0.216 29.523 29.700 0.064 0.000 0.743 5 E HN 0.777 nan 8.360 nan 0.000 0.453 6 Q N 1.084 120.857 119.800 -0.044 0.000 2.096 6 Q HA -0.240 4.099 4.340 -0.002 0.000 0.204 6 Q C 1.972 177.847 176.000 -0.208 0.000 0.982 6 Q CA 1.920 57.669 55.803 -0.090 0.000 0.850 6 Q CB -0.007 28.706 28.738 -0.042 0.000 0.901 6 Q HN 0.291 nan 8.270 nan 0.000 0.422 7 E N -0.464 119.633 120.200 -0.173 0.000 2.051 7 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 7 E C 1.847 178.256 176.600 -0.317 0.000 0.991 7 E CA 1.258 57.498 56.400 -0.267 0.000 0.799 7 E CB -0.165 29.513 29.700 -0.036 0.000 0.748 7 E HN 0.464 nan 8.360 nan 0.000 0.449 8 L N 0.410 121.483 121.223 -0.250 0.000 2.093 8 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 8 L C 2.647 179.355 176.870 -0.270 0.000 1.085 8 L CA 1.189 55.859 54.840 -0.284 0.000 0.755 8 L CB -0.324 41.485 42.059 -0.417 0.000 0.904 8 L HN 0.065 nan 8.230 nan 0.000 0.435 9 K N 0.270 120.552 120.400 -0.196 0.000 2.097 9 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 9 K C 2.273 178.747 176.600 -0.210 0.000 1.050 9 K CA 1.304 57.530 56.287 -0.101 0.000 0.938 9 K CB -0.228 32.264 32.500 -0.014 0.000 0.718 9 K HN 0.270 nan 8.250 nan 0.000 0.442 10 A N 1.265 123.876 122.820 -0.347 0.000 1.898 10 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 10 A C 2.079 179.482 177.584 -0.301 0.000 1.181 10 A CA 1.235 53.029 52.037 -0.405 0.000 0.620 10 A CB -0.491 17.934 19.000 -0.958 0.000 0.819 10 A HN 0.169 nan 8.150 nan 0.000 0.442 11 I N -0.672 119.713 120.570 -0.309 0.000 2.353 11 I HA -0.159 4.010 4.170 -0.002 0.000 0.248 11 I C 2.235 178.255 176.117 -0.161 0.000 1.119 11 I CA 0.736 61.954 61.300 -0.135 0.000 1.417 11 I CB -0.168 37.799 38.000 -0.056 0.000 1.078 11 I HN 0.129 nan 8.210 nan 0.000 0.421 12 V N 1.164 120.908 119.914 -0.282 0.000 2.515 12 V HA -0.287 3.832 4.120 -0.002 0.000 0.250 12 V C 2.508 178.442 176.094 -0.267 0.000 1.058 12 V CA 1.818 63.892 62.300 -0.377 0.000 1.064 12 V CB -0.620 30.665 31.823 -0.897 0.000 0.675 12 V HN 0.422 nan 8.190 nan 0.000 0.461 13 K N -0.108 120.169 120.400 -0.205 0.000 2.057 13 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 13 K C 1.798 178.356 176.600 -0.070 0.000 1.050 13 K CA 1.736 57.959 56.287 -0.107 0.000 0.935 13 K CB -0.180 32.279 32.500 -0.068 0.000 0.715 13 K HN 0.375 nan 8.250 nan 0.000 0.439 14 D N 0.954 121.320 120.400 -0.057 0.000 2.178 14 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 14 D C 1.559 177.851 176.300 -0.014 0.000 0.980 14 D CA 0.942 54.934 54.000 -0.013 0.000 0.842 14 D CB 0.025 40.838 40.800 0.022 0.000 0.948 14 D HN 0.263 nan 8.370 nan 0.000 0.472 15 L N -0.645 120.562 121.223 -0.027 0.000 2.650 15 L HA 0.150 4.489 4.340 -0.002 0.000 0.235 15 L C 1.420 178.323 176.870 0.056 0.000 1.149 15 L CA 0.378 55.234 54.840 0.027 0.000 0.887 15 L CB -0.199 41.891 42.059 0.052 0.000 1.021 15 L HN 0.129 nan 8.230 nan 0.000 0.441 16 G N -1.313 107.473 108.800 -0.022 0.000 2.157 16 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.248 16 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.248 16 G C 0.577 175.409 174.900 -0.114 0.000 0.979 16 G CA 0.168 45.229 45.100 -0.065 0.000 0.650 16 G HN 0.411 nan 8.290 nan 0.000 0.529 17 C N 0.987 120.235 119.300 -0.087 0.000 2.626 17 C HA 0.434 4.893 4.460 -0.002 0.000 0.266 17 C C 2.932 177.894 174.990 -0.046 0.000 1.317 17 C CA 0.675 59.666 59.018 -0.045 0.000 1.716 17 C CB -1.002 26.721 27.740 -0.027 0.000 1.819 17 C HN 0.816 nan 8.230 nan 0.000 0.578 18 G N 2.839 111.594 108.800 -0.074 0.000 2.505 18 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.220 18 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.220 18 G C -0.363 174.514 174.900 -0.039 0.000 1.145 18 G CA 1.097 46.196 45.100 -0.001 0.000 0.761 18 G HN 0.424 nan 8.290 nan 0.000 0.571 19 P HA -0.040 nan 4.420 nan 0.000 0.222 19 P C 0.464 177.666 177.300 -0.163 0.000 1.147 19 P CA 0.910 63.812 63.100 -0.329 0.000 0.790 19 P CB -0.013 31.303 31.700 -0.641 0.000 0.780 20 Y N -3.968 116.442 120.300 0.183 0.000 2.453 20 Y HA 0.317 4.866 4.550 -0.002 0.000 0.247 20 Y C 0.657 176.767 175.900 0.351 0.000 1.124 20 Y CA -1.423 56.832 58.100 0.258 0.000 1.243 20 Y CB -0.626 38.005 38.460 0.286 0.000 1.213 20 Y HN -0.171 nan 8.280 nan 0.000 0.523 21 F N 1.740 121.839 119.950 0.248 0.000 2.421 21 F HA 0.311 4.837 4.527 -0.002 0.000 0.358 21 F C 0.687 176.608 175.800 0.202 0.000 1.115 21 F CA -0.835 57.295 58.000 0.216 0.000 1.160 21 F CB 0.712 39.787 39.000 0.126 0.000 1.123 21 F HN -0.069 nan 8.300 nan 0.000 0.508 22 L N 5.181 126.297 121.223 -0.179 0.000 2.341 22 L HA 0.272 4.611 4.340 -0.002 0.000 0.214 22 L C 1.295 177.938 176.870 -0.378 0.000 1.115 22 L CA 0.656 55.435 54.840 -0.100 0.000 0.820 22 L CB -1.027 41.126 42.059 0.157 0.000 0.944 22 L HN 0.911 nan 8.230 nan 0.000 0.452 23 G N -0.249 107.818 108.800 -1.222 0.000 2.331 23 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.479 23 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.479 23 G C -0.517 173.975 174.900 -0.680 0.000 1.262 23 G CA -0.395 44.083 45.100 -1.038 0.000 1.029 23 G HN 0.029 nan 8.290 nan 0.000 0.487 24 T N -1.597 112.739 114.554 -0.365 0.000 2.829 24 T HA 0.768 5.117 4.350 -0.002 0.000 0.282 24 T C -0.819 173.736 174.700 -0.242 0.000 0.990 24 T CA -0.379 61.646 62.100 -0.125 0.000 1.028 24 T CB 1.834 70.654 68.868 -0.081 0.000 0.951 24 T HN 0.808 nan 8.240 nan 0.000 0.460 25 Y N 0.364 120.717 120.300 0.088 0.000 2.609 25 Y HA 0.494 5.043 4.550 -0.002 0.000 0.342 25 Y C 0.205 176.224 175.900 0.198 0.000 1.058 25 Y CA -1.258 56.914 58.100 0.120 0.000 1.055 25 Y CB 1.483 39.991 38.460 0.080 0.000 1.292 25 Y HN 0.864 nan 8.280 nan 0.000 0.476 26 D N -0.285 120.305 120.400 0.316 0.000 2.478 26 D HA 0.119 4.758 4.640 -0.002 0.000 0.274 26 D C 0.681 177.135 176.300 0.257 0.000 1.234 26 D CA -0.576 53.551 54.000 0.212 0.000 1.069 26 D CB 0.449 41.330 40.800 0.135 0.000 1.113 26 D HN 0.629 nan 8.370 nan 0.000 0.571 27 K N -0.669 119.871 120.400 0.233 0.000 2.442 27 K HA -0.115 4.204 4.320 -0.002 0.000 0.198 27 K C 1.258 178.031 176.600 0.288 0.000 1.044 27 K CA 0.795 57.305 56.287 0.372 0.000 0.948 27 K CB -0.251 32.492 32.500 0.406 0.000 0.762 27 K HN 0.234 nan 8.250 nan 0.000 0.472 28 R N 0.668 121.291 120.500 0.204 0.000 2.320 28 R HA 0.077 4.416 4.340 -0.002 0.000 0.211 28 R C -0.108 176.249 176.300 0.096 0.000 0.931 28 R CA -0.436 55.735 56.100 0.119 0.000 1.071 28 R CB -0.285 30.070 30.300 0.091 0.000 1.025 28 R HN 0.115 nan 8.270 nan 0.000 0.495 29 F N 3.458 123.389 119.950 -0.033 0.000 2.580 29 F HA 0.000 4.526 4.527 -0.002 0.000 0.398 29 F C -1.544 174.045 175.800 -0.351 0.000 1.023 29 F CA -2.372 55.443 58.000 -0.308 0.000 1.188 29 F CB 0.788 39.528 39.000 -0.433 0.000 1.005 29 F HN -0.073 nan 8.300 nan 0.000 0.546 30 P HA 0.150 nan 4.420 nan 0.000 0.219 30 P C 0.362 177.058 177.300 -1.007 0.000 1.150 30 P CA 1.538 64.187 63.100 -0.752 0.000 0.814 30 P CB -0.102 31.285 31.700 -0.522 0.000 0.787 31 G N -1.699 105.976 108.800 -1.876 0.000 2.353 31 G HA2 -0.021 3.937 3.960 -0.002 0.000 0.615 31 G HA3 -0.021 3.937 3.960 -0.002 0.000 0.615 31 G C -1.427 172.760 174.900 -1.187 0.000 1.280 31 G CA -1.074 43.191 45.100 -1.392 0.000 1.000 31 G HN -0.008 nan 8.290 nan 0.000 0.516 32 F N -0.245 119.395 119.950 -0.517 0.000 2.408 32 F HA 0.564 5.090 4.527 -0.002 0.000 0.344 32 F C 0.814 176.347 175.800 -0.445 0.000 1.112 32 F CA -0.619 57.120 58.000 -0.436 0.000 1.096 32 F CB 2.231 40.845 39.000 -0.642 0.000 1.129 32 F HN 0.241 nan 8.300 nan 0.000 0.486 33 V N 2.920 122.766 119.914 -0.112 0.000 2.225 33 V HA 0.287 4.406 4.120 -0.002 0.000 0.264 33 V C -0.160 175.927 176.094 -0.012 0.000 1.067 33 V CA -0.179 62.061 62.300 -0.100 0.000 0.903 33 V CB 0.681 32.457 31.823 -0.079 0.000 1.136 33 V HN 0.786 nan 8.190 nan 0.000 0.456 34 S N 4.695 120.372 115.700 -0.039 0.000 2.708 34 S HA 0.313 4.782 4.470 -0.002 0.000 0.141 34 S C -1.686 173.039 174.600 0.207 0.000 1.349 34 S CA -0.485 57.787 58.200 0.119 0.000 1.206 34 S CB 1.157 64.489 63.200 0.220 0.000 1.603 34 S HN 0.464 nan 8.310 nan 0.000 0.415 35 P HA -0.024 nan 4.420 nan 0.000 0.222 35 P C 0.260 177.412 177.300 -0.247 0.000 1.147 35 P CA 1.204 64.242 63.100 -0.102 0.000 0.790 35 P CB -0.127 31.353 31.700 -0.366 0.000 0.780 36 H N -2.357 116.835 119.070 0.203 0.000 2.767 36 H HA 0.346 4.901 4.556 -0.002 0.000 0.260 36 H C 0.137 175.547 175.328 0.137 0.000 1.172 36 H CA -0.303 55.828 56.048 0.139 0.000 1.048 36 H CB 0.637 30.459 29.762 0.099 0.000 1.697 36 H HN -0.020 nan 8.280 nan 0.000 0.606 37 K N 1.163 121.724 120.400 0.269 0.000 2.464 37 K HA 0.362 4.681 4.320 -0.002 0.000 0.253 37 K C -0.993 175.749 176.600 0.237 0.000 0.933 37 K CA -0.794 55.633 56.287 0.233 0.000 0.801 37 K CB 3.087 35.742 32.500 0.259 0.000 1.271 37 K HN -0.039 nan 8.250 nan 0.000 0.430 38 L N 2.035 123.322 121.223 0.106 0.000 2.456 38 L HA 0.351 4.690 4.340 -0.002 0.000 0.272 38 L C 0.052 177.096 176.870 0.291 0.000 1.189 38 L CA 0.233 55.104 54.840 0.052 0.000 0.846 38 L CB 0.763 42.524 42.059 -0.497 0.000 1.111 38 L HN 0.771 nan 8.230 nan 0.000 0.475 39 A N 2.467 125.522 122.820 0.391 0.000 2.587 39 A HA 0.826 5.145 4.320 -0.002 0.000 0.293 39 A C -1.003 176.833 177.584 0.420 0.000 1.087 39 A CA -0.529 51.794 52.037 0.476 0.000 0.692 39 A CB 1.596 20.917 19.000 0.535 0.000 1.291 39 A HN 0.898 nan 8.150 nan 0.000 0.407 40 C N -0.946 118.687 119.300 0.555 0.000 3.311 40 C HA 1.044 5.503 4.460 -0.002 0.000 0.325 40 C C -0.291 174.966 174.990 0.445 0.000 1.352 40 C CA -0.112 59.191 59.018 0.475 0.000 1.308 40 C CB 0.925 28.832 27.740 0.278 0.000 1.619 40 C HN 2.589 nan 8.230 nan 0.000 0.469 41 A N 0.712 123.720 122.820 0.313 0.000 2.604 41 A HA 0.828 5.147 4.320 -0.002 0.000 0.295 41 A C -1.525 176.162 177.584 0.172 0.000 1.067 41 A CA -0.504 51.555 52.037 0.036 0.000 0.683 41 A CB 0.918 19.520 19.000 -0.664 0.000 1.281 41 A HN 1.030 nan 8.150 nan 0.000 0.407 42 I N 1.450 122.154 120.570 0.222 0.000 2.354 42 I HA 0.510 4.679 4.170 -0.002 0.000 0.292 42 I C -0.826 175.422 176.117 0.217 0.000 0.989 42 I CA -0.806 60.602 61.300 0.181 0.000 1.188 42 I CB 1.717 39.748 38.000 0.052 0.000 1.342 42 I HN 0.334 nan 8.210 nan 0.000 0.457 43 V N 5.685 125.777 119.914 0.295 0.000 2.588 43 V HA 0.309 4.428 4.120 -0.002 0.000 0.304 43 V C -0.263 176.005 176.094 0.289 0.000 1.042 43 V CA -0.817 61.668 62.300 0.308 0.000 0.877 43 V CB 2.104 34.073 31.823 0.243 0.000 0.996 43 V HN 0.685 nan 8.190 nan 0.000 0.425 44 N N 1.377 120.178 118.700 0.170 0.000 2.515 44 N HA 0.279 5.018 4.740 -0.002 0.000 0.279 44 N C 1.341 176.699 175.510 -0.253 0.000 1.164 44 N CA 0.271 53.168 53.050 -0.254 0.000 0.982 44 N CB 1.649 39.839 38.487 -0.496 0.000 1.170 44 N HN 0.833 nan 8.380 nan 0.000 0.474 45 T N -0.802 113.516 114.554 -0.392 0.000 2.995 45 T HA 0.143 4.492 4.350 -0.002 0.000 0.269 45 T C 0.722 175.440 174.700 0.030 0.000 1.091 45 T CA 0.358 62.253 62.100 -0.342 0.000 1.128 45 T CB -0.066 68.575 68.868 -0.377 0.000 0.891 45 T HN 0.425 nan 8.240 nan 0.000 0.492 46 A N 0.598 123.393 122.820 -0.041 0.000 2.282 46 A HA 0.800 5.119 4.320 -0.002 0.000 0.324 46 A C 0.636 178.244 177.584 0.040 0.000 1.119 46 A CA -0.459 51.597 52.037 0.031 0.000 0.880 46 A CB 0.594 19.581 19.000 -0.022 0.000 1.294 46 A HN 0.486 nan 8.150 nan 0.000 0.493 47 G N -1.120 107.713 108.800 0.054 0.000 2.448 47 G HA2 0.435 4.394 3.960 -0.002 0.000 0.285 47 G HA3 0.435 4.394 3.960 -0.002 0.000 0.285 47 G C 0.494 175.414 174.900 0.034 0.000 1.176 47 G CA -0.535 44.599 45.100 0.058 0.000 0.852 47 G HN 0.755 nan 8.290 nan 0.000 0.530 48 R N 0.205 120.732 120.500 0.044 0.000 2.127 48 R HA -0.124 4.215 4.340 -0.002 0.000 0.238 48 R C 2.270 178.587 176.300 0.028 0.000 1.134 48 R CA 1.700 57.822 56.100 0.036 0.000 0.975 48 R CB -0.011 30.317 30.300 0.047 0.000 0.865 48 R HN 0.651 nan 8.270 nan 0.000 0.447 49 E N -0.481 119.736 120.200 0.029 0.000 2.058 49 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 49 E C 1.944 178.557 176.600 0.021 0.000 0.997 49 E CA 1.771 58.185 56.400 0.025 0.000 0.801 49 E CB -0.258 29.457 29.700 0.025 0.000 0.746 49 E HN 0.163 nan 8.360 nan 0.000 0.450 50 T N -0.764 113.802 114.554 0.020 0.000 2.904 50 T HA 0.160 4.509 4.350 -0.002 0.000 0.267 50 T C 0.644 175.350 174.700 0.010 0.000 1.059 50 T CA 1.016 63.126 62.100 0.016 0.000 1.137 50 T CB -0.222 68.656 68.868 0.017 0.000 0.879 50 T HN 0.446 nan 8.240 nan 0.000 0.467 51 G N -0.147 108.654 108.800 0.002 0.000 2.697 51 G HA2 0.278 4.237 3.960 -0.002 0.000 0.686 51 G HA3 0.278 4.237 3.960 -0.002 0.000 0.686 51 G C -0.042 174.825 174.900 -0.055 0.000 1.179 51 G CA -0.820 44.275 45.100 -0.008 0.000 0.765 51 G HN 0.504 nan 8.290 nan 0.000 0.649 52 G N -1.078 107.661 108.800 -0.102 0.000 2.554 52 G HA2 0.583 4.542 3.960 -0.002 0.000 0.238 52 G HA3 0.583 4.542 3.960 -0.002 0.000 0.238 52 G C 0.936 175.716 174.900 -0.200 0.000 1.259 52 G CA 0.665 45.607 45.100 -0.264 0.000 0.843 52 G HN 1.476 nan 8.290 nan 0.000 0.582 53 V N 0.550 120.306 119.914 -0.262 0.000 3.102 53 V HA 0.255 4.374 4.120 -0.002 0.000 0.225 53 V C 0.086 176.115 176.094 -0.108 0.000 1.301 53 V CA 1.069 63.307 62.300 -0.103 0.000 1.308 53 V CB 0.186 32.016 31.823 0.011 0.000 1.129 53 V HN 0.863 nan 8.190 nan 0.000 0.502 54 H N -1.908 116.890 119.070 -0.453 0.000 3.029 54 H HA 0.429 4.984 4.556 -0.002 0.000 0.358 54 H C -2.020 173.006 175.328 -0.504 0.000 1.129 54 H CA -1.160 54.626 56.048 -0.437 0.000 1.230 54 H CB 1.133 30.572 29.762 -0.540 0.000 1.827 54 H HN 0.190 nan 8.280 nan 0.000 0.530 55 W N 6.760 127.688 121.300 -0.620 0.000 2.438 55 W HA 0.515 5.174 4.660 -0.002 0.000 0.324 55 W C -0.022 176.132 176.519 -0.607 0.000 1.119 55 W CA -0.867 56.203 57.345 -0.459 0.000 1.221 55 W CB 1.405 30.718 29.460 -0.244 0.000 1.253 55 W HN 0.520 nan 8.180 nan 0.000 0.555 56 M N 1.894 121.440 119.600 -0.090 0.000 2.658 56 M HA 0.923 5.401 4.480 -0.002 0.000 0.295 56 M C -1.428 174.846 176.300 -0.043 0.000 1.248 56 M CA -1.035 54.146 55.300 -0.199 0.000 0.843 56 M CB 2.124 34.505 32.600 -0.365 0.000 1.749 56 M HN 0.409 nan 8.290 nan 0.000 0.464 57 A N 1.717 124.482 122.820 -0.091 0.000 2.355 57 A HA 0.859 5.178 4.320 -0.002 0.000 0.317 57 A C -1.873 175.651 177.584 -0.100 0.000 1.094 57 A CA -0.492 51.579 52.037 0.056 0.000 0.764 57 A CB 0.930 20.072 19.000 0.235 0.000 1.230 57 A HN 0.751 nan 8.150 nan 0.000 0.448 58 F N 0.909 120.941 119.950 0.137 0.000 2.522 58 F HA 0.738 5.264 4.527 -0.002 0.000 0.324 58 F C 0.578 176.577 175.800 0.332 0.000 1.077 58 F CA 0.050 58.207 58.000 0.260 0.000 0.944 58 F CB 2.512 41.704 39.000 0.321 0.000 1.175 58 F HN 0.801 nan 8.300 nan 0.000 0.468 59 A N 2.827 125.887 122.820 0.401 0.000 2.556 59 A HA 0.674 4.992 4.320 -0.002 0.000 0.294 59 A C -2.219 175.239 177.584 -0.209 0.000 1.091 59 A CA -0.612 51.310 52.037 -0.192 0.000 0.704 59 A CB 1.803 20.208 19.000 -0.992 0.000 1.300 59 A HN 0.874 nan 8.150 nan 0.000 0.406 60 W N 3.403 124.291 121.300 -0.687 0.000 2.900 60 W HA 0.447 5.106 4.660 -0.002 0.000 0.336 60 W C -1.877 174.611 176.519 -0.052 0.000 1.064 60 W CA -0.481 56.534 57.345 -0.550 0.000 1.237 60 W CB 1.674 30.337 29.460 -1.329 0.000 1.391 60 W HN 0.736 nan 8.180 nan 0.000 0.468 61 N N 8.048 126.311 118.700 -0.728 0.000 2.469 61 N HA 0.242 4.981 4.740 -0.002 0.000 0.253 61 N C -1.560 173.266 175.510 -1.140 0.000 0.970 61 N CA -1.945 50.751 53.050 -0.590 0.000 0.940 61 N CB 2.168 40.547 38.487 -0.181 0.000 1.128 61 N HN 0.215 nan 8.380 nan 0.000 0.503 62 P HA -0.008 nan 4.420 nan 0.000 0.229 62 P C 0.709 177.850 177.300 -0.265 0.000 1.160 62 P CA 0.777 63.588 63.100 -0.481 0.000 0.777 62 P CB 0.725 32.422 31.700 -0.006 0.000 0.814 63 R N 0.307 120.662 120.500 -0.242 0.000 2.112 63 R HA 0.058 4.397 4.340 -0.002 0.000 0.216 63 R C 2.307 178.518 176.300 -0.148 0.000 1.080 63 R CA 1.581 57.603 56.100 -0.130 0.000 0.996 63 R CB -0.409 29.836 30.300 -0.091 0.000 0.902 63 R HN 0.263 nan 8.270 nan 0.000 0.449 64 S N 0.326 115.896 115.700 -0.218 0.000 2.556 64 S HA 0.094 4.563 4.470 -0.002 0.000 0.216 64 S C 0.266 174.720 174.600 -0.242 0.000 0.970 64 S CA -0.282 57.810 58.200 -0.180 0.000 0.912 64 S CB 0.319 63.434 63.200 -0.143 0.000 0.790 64 S HN 0.036 nan 8.310 nan 0.000 0.504 65 K N 1.357 121.509 120.400 -0.414 0.000 3.148 65 K HA -0.109 4.210 4.320 -0.002 0.000 0.267 65 K C -0.811 175.560 176.600 -0.383 0.000 0.996 65 K CA 0.817 56.840 56.287 -0.440 0.000 0.737 65 K CB -2.979 29.511 32.500 -0.016 0.000 1.308 65 K HN 0.554 nan 8.250 nan 0.000 0.470 66 T N 0.507 114.693 114.554 -0.614 0.000 2.794 66 T HA 0.304 4.653 4.350 -0.002 0.000 0.280 66 T C -0.086 174.392 174.700 -0.370 0.000 0.987 66 T CA -0.563 61.271 62.100 -0.444 0.000 0.993 66 T CB 1.715 70.238 68.868 -0.576 0.000 0.939 66 T HN 0.427 nan 8.240 nan 0.000 0.449 67 C N 5.861 125.149 119.300 -0.021 0.000 2.264 67 C HA 0.620 5.079 4.460 -0.002 0.000 0.324 67 C C -0.740 174.294 174.990 0.073 0.000 1.267 67 C CA -0.884 58.280 59.018 0.243 0.000 1.618 67 C CB -1.626 26.397 27.740 0.472 0.000 2.278 67 C HN 0.877 nan 8.230 nan 0.000 0.499 68 Y N 4.927 125.363 120.300 0.228 0.000 2.323 68 Y HA 0.585 5.134 4.550 -0.002 0.000 0.331 68 Y C 0.130 176.073 175.900 0.072 0.000 1.092 68 Y CA -0.634 57.569 58.100 0.171 0.000 1.150 68 Y CB 1.200 39.798 38.460 0.229 0.000 1.200 68 Y HN 0.573 nan 8.280 nan 0.000 0.472 69 L N 5.255 126.513 121.223 0.059 0.000 2.343 69 L HA 0.489 4.828 4.340 -0.002 0.000 0.278 69 L C -1.875 174.793 176.870 -0.337 0.000 0.996 69 L CA -0.860 53.756 54.840 -0.374 0.000 0.831 69 L CB 0.679 42.448 42.059 -0.484 0.000 1.232 69 L HN 0.508 nan 8.230 nan 0.000 0.413 70 F N 5.467 125.004 119.950 -0.689 0.000 2.359 70 F HA 0.494 5.020 4.527 -0.002 0.000 0.369 70 F C -0.367 175.118 175.800 -0.525 0.000 1.084 70 F CA -0.297 57.248 58.000 -0.758 0.000 1.096 70 F CB 0.632 38.704 39.000 -1.548 0.000 1.335 70 F HN 0.588 nan 8.300 nan 0.000 0.457 71 E N 8.313 128.027 120.200 -0.809 0.000 2.133 71 E HA 0.319 4.668 4.350 -0.002 0.000 0.274 71 E C -2.218 173.904 176.600 -0.798 0.000 0.930 71 E CA -2.431 53.596 56.400 -0.621 0.000 0.770 71 E CB 2.006 31.545 29.700 -0.268 0.000 1.104 71 E HN 0.329 nan 8.360 nan 0.000 0.403 72 P HA -0.089 nan 4.420 nan 0.000 0.221 72 P C 0.752 177.654 177.300 -0.663 0.000 1.145 72 P CA 1.117 63.671 63.100 -0.910 0.000 0.795 72 P CB -0.053 31.243 31.700 -0.673 0.000 0.775 73 F N -1.301 118.450 119.950 -0.332 0.000 2.754 73 F HA 0.293 4.819 4.527 -0.002 0.000 0.297 73 F C 1.742 177.222 175.800 -0.534 0.000 1.122 73 F CA 0.330 58.036 58.000 -0.490 0.000 1.400 73 F CB -0.380 38.154 39.000 -0.778 0.000 1.117 73 F HN -0.027 nan 8.300 nan 0.000 0.587 74 G N 1.067 109.729 108.800 -0.230 0.000 2.198 74 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.260 74 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.260 74 G C 0.162 175.036 174.900 -0.045 0.000 1.025 74 G CA -0.437 44.570 45.100 -0.155 0.000 0.769 74 G HN 0.278 nan 8.290 nan 0.000 0.507 75 F N 1.582 121.584 119.950 0.087 0.000 2.545 75 F HA 0.362 4.888 4.527 -0.002 0.000 0.348 75 F C 1.763 177.619 175.800 0.093 0.000 1.163 75 F CA 0.261 58.314 58.000 0.088 0.000 1.331 75 F CB 0.617 39.699 39.000 0.136 0.000 1.138 75 F HN 0.354 nan 8.300 nan 0.000 0.602 76 S N 0.892 116.781 115.700 0.315 0.000 2.596 76 S HA 0.014 4.483 4.470 -0.002 0.000 0.260 76 S C 0.712 175.448 174.600 0.228 0.000 1.336 76 S CA -0.756 57.570 58.200 0.210 0.000 0.993 76 S CB 0.817 64.104 63.200 0.145 0.000 0.923 76 S HN 0.601 nan 8.310 nan 0.000 0.567 77 D N 0.442 120.962 120.400 0.200 0.000 2.123 77 D HA -0.160 4.479 4.640 -0.002 0.000 0.196 77 D C 1.965 178.344 176.300 0.131 0.000 0.992 77 D CA 1.698 55.821 54.000 0.205 0.000 0.833 77 D CB -0.475 40.405 40.800 0.134 0.000 0.954 77 D HN 0.814 nan 8.370 nan 0.000 0.455 78 Q N 0.425 120.272 119.800 0.079 0.000 2.084 78 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 78 Q C 1.925 177.929 176.000 0.007 0.000 0.978 78 Q CA 0.962 56.785 55.803 0.033 0.000 0.844 78 Q CB 0.196 28.945 28.738 0.018 0.000 0.898 78 Q HN 0.044 nan 8.270 nan 0.000 0.426 79 R N 0.353 120.858 120.500 0.009 0.000 2.115 79 R HA -0.032 4.307 4.340 -0.002 0.000 0.230 79 R C 2.353 178.535 176.300 -0.196 0.000 1.111 79 R CA 0.694 56.712 56.100 -0.136 0.000 0.976 79 R CB -0.572 29.654 30.300 -0.124 0.000 0.870 79 R HN 0.391 nan 8.270 nan 0.000 0.445 80 L N 0.603 121.860 121.223 0.057 0.000 2.093 80 L HA -0.149 4.189 4.340 -0.002 0.000 0.208 80 L C 2.665 179.655 176.870 0.199 0.000 1.085 80 L CA 1.356 56.336 54.840 0.234 0.000 0.755 80 L CB -0.355 41.980 42.059 0.460 0.000 0.904 80 L HN 0.154 nan 8.230 nan 0.000 0.435 81 K N -0.112 120.359 120.400 0.118 0.000 2.062 81 K HA -0.181 4.138 4.320 -0.002 0.000 0.205 81 K C 2.118 178.715 176.600 -0.004 0.000 1.051 81 K CA 1.188 57.518 56.287 0.072 0.000 0.941 81 K CB 0.060 32.577 32.500 0.027 0.000 0.719 81 K HN 0.305 nan 8.250 nan 0.000 0.440 82 Q N -0.006 119.751 119.800 -0.071 0.000 2.050 82 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 82 Q C 2.126 178.002 176.000 -0.206 0.000 0.980 82 Q CA 1.701 57.428 55.803 -0.126 0.000 0.840 82 Q CB 0.104 28.754 28.738 -0.147 0.000 0.898 82 Q HN 0.147 nan 8.270 nan 0.000 0.424 83 V N -0.871 118.826 119.914 -0.363 0.000 2.407 83 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 83 V C 0.969 176.744 176.094 -0.532 0.000 1.041 83 V CA 1.623 63.555 62.300 -0.613 0.000 1.040 83 V CB -0.233 30.892 31.823 -1.164 0.000 0.671 83 V HN 0.377 nan 8.190 nan 0.000 0.455 84 Y N -1.496 118.757 120.300 -0.078 0.000 2.588 84 Y HA 0.340 4.889 4.550 -0.002 0.000 0.247 84 Y C 0.938 176.889 175.900 0.086 0.000 1.157 84 Y CA -0.617 57.489 58.100 0.011 0.000 1.215 84 Y CB 0.444 38.938 38.460 0.058 0.000 1.245 84 Y HN 0.176 nan 8.280 nan 0.000 0.534 85 Q N -0.419 119.489 119.800 0.180 0.000 2.457 85 Q HA -0.250 4.088 4.340 -0.002 0.000 0.283 85 Q C -0.944 175.197 176.000 0.234 0.000 1.234 85 Q CA 0.856 56.749 55.803 0.149 0.000 0.877 85 Q CB -2.067 26.733 28.738 0.102 0.000 1.250 85 Q HN 0.510 nan 8.270 nan 0.000 0.481 86 F N 0.073 120.115 119.950 0.153 0.000 2.458 86 F HA 0.554 5.081 4.527 -0.001 0.000 0.336 86 F C 0.090 176.010 175.800 0.200 0.000 1.114 86 F CA -0.627 57.480 58.000 0.179 0.000 0.987 86 F CB 1.197 40.328 39.000 0.217 0.000 1.130 86 F HN -0.018 nan 8.300 nan 0.000 0.458 87 E N 4.480 124.331 120.200 -0.582 0.000 2.343 87 E HA 0.251 4.600 4.350 -0.002 0.000 0.270 87 E C -1.487 174.723 176.600 -0.650 0.000 0.895 87 E CA -0.730 55.398 56.400 -0.453 0.000 0.767 87 E CB 2.171 31.722 29.700 -0.249 0.000 1.248 87 E HN 0.703 nan 8.360 nan 0.000 0.440 88 Y N -0.600 119.452 120.300 -0.414 0.000 2.738 88 Y HA 0.379 4.928 4.550 -0.001 0.000 0.249 88 Y C 1.155 176.987 175.900 -0.113 0.000 1.153 88 Y CA -0.436 57.506 58.100 -0.262 0.000 1.165 88 Y CB 0.147 38.635 38.460 0.046 0.000 1.235 88 Y HN 0.461 nan 8.280 nan 0.000 0.559 89 E N 1.366 121.381 120.200 -0.307 0.000 2.077 89 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 89 E C 1.785 178.306 176.600 -0.132 0.000 0.989 89 E CA 2.187 58.455 56.400 -0.221 0.000 0.800 89 E CB -0.108 29.468 29.700 -0.207 0.000 0.746 89 E HN 0.419 nan 8.360 nan 0.000 0.452 90 S N 0.030 115.647 115.700 -0.138 0.000 2.368 90 S HA -0.139 4.330 4.470 -0.002 0.000 0.225 90 S C 1.833 176.340 174.600 -0.154 0.000 1.030 90 S CA 1.229 59.349 58.200 -0.132 0.000 0.999 90 S CB -0.471 62.649 63.200 -0.133 0.000 0.844 90 S HN 0.490 nan 8.310 nan 0.000 0.459 91 L N 0.337 121.459 121.223 -0.169 0.000 2.217 91 L HA 0.143 4.482 4.340 -0.002 0.000 0.211 91 L C 1.820 178.589 176.870 -0.169 0.000 1.107 91 L CA 1.460 56.140 54.840 -0.267 0.000 0.783 91 L CB -0.792 41.042 42.059 -0.375 0.000 0.919 91 L HN 0.181 nan 8.230 nan 0.000 0.442 92 L N -0.366 120.838 121.223 -0.032 0.000 2.072 92 L HA -0.080 4.258 4.340 -0.002 0.000 0.205 92 L C 2.984 179.836 176.870 -0.030 0.000 1.079 92 L CA 1.486 56.350 54.840 0.040 0.000 0.752 92 L CB -0.483 41.639 42.059 0.104 0.000 0.906 92 L HN 0.378 nan 8.230 nan 0.000 0.436 93 R N 0.453 120.915 120.500 -0.063 0.000 2.073 93 R HA -0.145 4.194 4.340 -0.002 0.000 0.234 93 R C 2.481 178.720 176.300 -0.101 0.000 1.134 93 R CA 1.323 57.380 56.100 -0.070 0.000 0.952 93 R CB -0.058 30.197 30.300 -0.075 0.000 0.850 93 R HN 0.234 nan 8.270 nan 0.000 0.433 94 R N -0.181 120.232 120.500 -0.144 0.000 2.081 94 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 94 R C 2.441 178.618 176.300 -0.205 0.000 1.131 94 R CA 1.764 57.756 56.100 -0.180 0.000 0.960 94 R CB -0.231 29.928 30.300 -0.235 0.000 0.856 94 R HN 0.209 nan 8.270 nan 0.000 0.436 95 S N 0.723 116.288 115.700 -0.226 0.000 2.368 95 S HA -0.134 4.335 4.470 -0.002 0.000 0.225 95 S C 2.071 176.507 174.600 -0.274 0.000 1.030 95 S CA 1.288 59.315 58.200 -0.289 0.000 0.999 95 S CB -0.134 62.937 63.200 -0.215 0.000 0.844 95 S HN 0.485 nan 8.310 nan 0.000 0.459 96 A N 1.295 124.030 122.820 -0.142 0.000 1.898 96 A HA 0.026 4.345 4.320 -0.002 0.000 0.216 96 A C 2.055 179.602 177.584 -0.061 0.000 1.181 96 A CA 1.054 53.056 52.037 -0.059 0.000 0.620 96 A CB -0.639 18.360 19.000 -0.003 0.000 0.819 96 A HN 0.484 nan 8.150 nan 0.000 0.442 97 I N -0.390 120.134 120.570 -0.077 0.000 2.315 97 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 97 I C 2.823 178.897 176.117 -0.072 0.000 1.117 97 I CA 1.034 62.297 61.300 -0.062 0.000 1.404 97 I CB -0.211 37.751 38.000 -0.064 0.000 1.071 97 I HN 0.351 nan 8.210 nan 0.000 0.419 98 A N -0.440 122.313 122.820 -0.111 0.000 1.975 98 A HA -0.040 4.279 4.320 -0.002 0.000 0.215 98 A C 2.260 179.783 177.584 -0.101 0.000 1.170 98 A CA 1.405 53.379 52.037 -0.106 0.000 0.656 98 A CB -0.203 18.712 19.000 -0.142 0.000 0.821 98 A HN 0.354 nan 8.150 nan 0.000 0.449 99 S N -1.331 114.285 115.700 -0.140 0.000 2.559 99 S HA 0.284 4.753 4.470 -0.002 0.000 0.226 99 S C 0.362 174.997 174.600 0.059 0.000 1.000 99 S CA 0.159 58.298 58.200 -0.101 0.000 0.948 99 S CB 0.314 63.296 63.200 -0.364 0.000 0.870 99 S HN 0.311 nan 8.310 nan 0.000 0.497 100 S N 1.591 117.320 115.700 0.049 0.000 2.672 100 S HA 0.438 4.906 4.470 -0.002 0.000 0.291 100 S C -2.395 172.231 174.600 0.043 0.000 1.145 100 S CA -1.566 56.689 58.200 0.092 0.000 1.013 100 S CB 1.340 64.629 63.200 0.149 0.000 1.017 100 S HN -0.149 nan 8.310 nan 0.000 0.487 101 P HA -0.147 nan 4.420 nan 0.000 0.217 101 P C 0.698 178.014 177.300 0.026 0.000 1.151 101 P CA 1.234 64.351 63.100 0.029 0.000 0.849 101 P CB 0.004 31.725 31.700 0.035 0.000 0.787 102 D N -1.576 118.844 120.400 0.033 0.000 2.349 102 D HA -0.056 4.583 4.640 -0.002 0.000 0.224 102 D C 0.413 176.729 176.300 0.026 0.000 1.029 102 D CA -0.052 53.965 54.000 0.028 0.000 0.879 102 D CB -0.713 40.105 40.800 0.030 0.000 0.906 102 D HN 0.034 nan 8.370 nan 0.000 0.528 103 R N -1.810 118.706 120.500 0.026 0.000 3.863 103 R HA -0.165 4.174 4.340 -0.002 0.000 0.313 103 R C -0.651 175.667 176.300 0.030 0.000 1.202 103 R CA 0.764 56.874 56.100 0.018 0.000 0.852 103 R CB -2.812 27.490 30.300 0.004 0.000 1.292 103 R HN 0.328 nan 8.270 nan 0.000 0.519 104 C N 0.203 119.534 119.300 0.050 0.000 2.614 104 C HA 0.878 5.337 4.460 -0.002 0.000 0.320 104 C C 0.634 175.686 174.990 0.104 0.000 1.200 104 C CA -0.855 58.199 59.018 0.061 0.000 1.700 104 C CB 1.398 29.166 27.740 0.046 0.000 2.275 104 C HN 0.472 nan 8.230 nan 0.000 0.492 105 I N -1.356 119.282 120.570 0.112 0.000 3.191 105 I HA 0.675 4.844 4.170 -0.002 0.000 0.313 105 I C -0.643 175.533 176.117 0.098 0.000 1.193 105 I CA -0.303 61.094 61.300 0.161 0.000 0.968 105 I CB 2.087 40.250 38.000 0.271 0.000 1.262 105 I HN 0.414 nan 8.210 nan 0.000 0.456 106 T N 4.053 118.644 114.554 0.062 0.000 2.749 106 T HA 0.489 4.838 4.350 -0.002 0.000 0.287 106 T C -0.530 174.191 174.700 0.035 0.000 0.970 106 T CA -0.241 61.875 62.100 0.026 0.000 0.980 106 T CB 1.029 69.878 68.868 -0.032 0.000 0.924 106 T HN 0.476 nan 8.240 nan 0.000 0.456 107 L N 3.891 125.163 121.223 0.081 0.000 2.276 107 L HA 0.510 4.849 4.340 -0.002 0.000 0.286 107 L C 0.041 176.957 176.870 0.077 0.000 1.061 107 L CA -0.112 54.802 54.840 0.123 0.000 0.807 107 L CB 0.711 42.893 42.059 0.205 0.000 1.177 107 L HN 0.648 nan 8.230 nan 0.000 0.429 108 E N 5.440 125.664 120.200 0.040 0.000 2.182 108 E HA 0.392 4.741 4.350 -0.002 0.000 0.258 108 E C -1.326 175.379 176.600 0.174 0.000 0.879 108 E CA -0.728 55.730 56.400 0.097 0.000 0.754 108 E CB 0.878 30.633 29.700 0.091 0.000 1.162 108 E HN 0.680 nan 8.360 nan 0.000 0.419 109 K N 2.419 122.905 120.400 0.143 0.000 2.316 109 K HA 0.412 4.730 4.320 -0.002 0.000 0.251 109 K C -0.652 175.992 176.600 0.074 0.000 0.934 109 K CA -0.833 55.511 56.287 0.094 0.000 0.802 109 K CB 1.993 34.549 32.500 0.095 0.000 1.171 109 K HN 0.303 nan 8.250 nan 0.000 0.426 110 S N 0.980 116.687 115.700 0.012 0.000 2.562 110 S HA 0.037 4.506 4.470 -0.002 0.000 0.281 110 S C 0.504 175.094 174.600 -0.017 0.000 1.333 110 S CA 0.143 58.344 58.200 0.002 0.000 1.052 110 S CB 0.160 63.301 63.200 -0.098 0.000 0.884 110 S HN 0.732 nan 8.310 nan 0.000 0.506 111 T N 1.935 116.493 114.554 0.006 0.000 3.182 111 T HA 0.398 4.747 4.350 -0.002 0.000 0.277 111 T C 0.093 174.780 174.700 -0.021 0.000 1.013 111 T CA -0.412 61.692 62.100 0.008 0.000 0.900 111 T CB -0.100 68.789 68.868 0.035 0.000 1.098 111 T HN 0.633 nan 8.240 nan 0.000 0.543 112 Q N 0.488 120.255 119.800 -0.054 0.000 2.484 112 Q HA 0.625 4.964 4.340 -0.002 0.000 0.285 112 Q C -1.132 174.791 176.000 -0.129 0.000 1.097 112 Q CA -0.829 54.933 55.803 -0.068 0.000 0.802 112 Q CB 2.467 31.184 28.738 -0.036 0.000 1.444 112 Q HN 0.223 nan 8.270 nan 0.000 0.429 113 S N 0.004 115.632 115.700 -0.121 0.000 2.525 113 S HA 0.295 4.764 4.470 -0.002 0.000 0.278 113 S C 0.533 175.034 174.600 -0.164 0.000 1.234 113 S CA -0.480 57.635 58.200 -0.143 0.000 1.058 113 S CB 0.833 64.002 63.200 -0.052 0.000 0.983 113 S HN 0.503 nan 8.310 nan 0.000 0.495 114 V N 2.442 122.170 119.914 -0.309 0.000 3.621 114 V HA 0.388 4.507 4.120 -0.002 0.000 0.263 114 V C 0.520 176.315 176.094 -0.498 0.000 1.272 114 V CA 0.045 62.104 62.300 -0.401 0.000 1.080 114 V CB -0.652 30.843 31.823 -0.547 0.000 0.816 114 V HN 0.792 nan 8.190 nan 0.000 0.451 115 Q N 1.127 120.668 119.800 -0.431 0.000 2.245 115 Q HA 0.604 4.943 4.340 -0.002 0.000 0.256 115 Q C 0.405 176.493 176.000 0.148 0.000 0.942 115 Q CA -0.190 55.501 55.803 -0.186 0.000 0.896 115 Q CB 1.797 30.247 28.738 -0.480 0.000 1.272 115 Q HN 0.576 nan 8.270 nan 0.000 0.442 116 G N 3.124 112.057 108.800 0.222 0.000 2.544 116 G HA2 0.151 4.110 3.960 -0.002 0.000 0.242 116 G HA3 0.151 4.110 3.960 -0.002 0.000 0.242 116 G C -1.650 173.316 174.900 0.111 0.000 1.247 116 G CA -0.953 44.184 45.100 0.063 0.000 0.840 116 G HN 0.645 nan 8.290 nan 0.000 0.578 117 P HA -0.099 nan 4.420 nan 0.000 0.219 117 P C 0.730 178.037 177.300 0.012 0.000 1.146 117 P CA 0.936 64.033 63.100 -0.004 0.000 0.808 117 P CB 0.377 32.023 31.700 -0.090 0.000 0.779 118 N N -0.809 117.828 118.700 -0.105 0.000 2.230 118 N HA 0.036 4.775 4.740 -0.002 0.000 0.202 118 N C 0.561 176.052 175.510 -0.032 0.000 1.119 118 N CA 0.146 53.156 53.050 -0.066 0.000 0.851 118 N CB 0.180 38.594 38.487 -0.122 0.000 0.990 118 N HN 0.091 nan 8.380 nan 0.000 0.497 119 S N 0.075 115.758 115.700 -0.028 0.000 2.601 119 S HA 0.535 5.004 4.470 -0.002 0.000 0.271 119 S C 0.560 175.266 174.600 0.176 0.000 1.305 119 S CA -0.467 57.769 58.200 0.061 0.000 1.022 119 S CB 1.124 64.376 63.200 0.088 0.000 0.940 119 S HN 0.246 nan 8.310 nan 0.000 0.525 120 A N 2.655 125.577 122.820 0.170 0.000 2.701 120 A HA 0.651 4.970 4.320 -0.002 0.000 0.297 120 A C 0.886 178.550 177.584 0.132 0.000 1.197 120 A CA 0.114 52.245 52.037 0.157 0.000 0.963 120 A CB -0.409 18.644 19.000 0.088 0.000 1.175 120 A HN 1.045 nan 8.150 nan 0.000 0.531 121 A N -0.639 122.265 122.820 0.140 0.000 2.460 121 A HA 0.265 4.584 4.320 -0.002 0.000 0.258 121 A C 1.793 179.461 177.584 0.141 0.000 1.300 121 A CA 0.644 52.721 52.037 0.066 0.000 0.913 121 A CB -1.636 17.282 19.000 -0.137 0.000 1.031 121 A HN 1.175 nan 8.150 nan 0.000 0.512 122 C N -1.913 117.502 119.300 0.191 0.000 2.398 122 C HA -0.084 4.375 4.460 -0.002 0.000 0.276 122 C C 2.623 177.712 174.990 0.165 0.000 1.222 122 C CA 1.092 60.197 59.018 0.144 0.000 1.746 122 C CB -1.577 26.139 27.740 -0.040 0.000 2.039 122 C HN 0.514 nan 8.230 nan 0.000 0.470 123 G N 0.832 109.748 108.800 0.194 0.000 2.408 123 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.217 123 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.217 123 G C 1.676 176.548 174.900 -0.047 0.000 1.150 123 G CA 0.980 46.066 45.100 -0.024 0.000 0.776 123 G HN 0.643 nan 8.290 nan 0.000 0.542 124 L N -0.790 120.423 121.223 -0.017 0.000 2.046 124 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 124 L C 2.717 179.542 176.870 -0.076 0.000 1.077 124 L CA 0.888 55.682 54.840 -0.077 0.000 0.747 124 L CB -0.553 41.429 42.059 -0.129 0.000 0.896 124 L HN 0.157 nan 8.230 nan 0.000 0.432 125 F N -0.451 119.502 119.950 0.006 0.000 2.161 125 F HA -0.285 4.241 4.527 -0.002 0.000 0.300 125 F C 2.740 178.611 175.800 0.118 0.000 1.089 125 F CA 1.166 59.199 58.000 0.055 0.000 1.282 125 F CB -0.627 38.453 39.000 0.134 0.000 1.010 125 F HN 0.173 nan 8.300 nan 0.000 0.485 126 C N -0.836 118.659 119.300 0.324 0.000 2.429 126 C HA -0.208 4.251 4.460 -0.002 0.000 0.277 126 C C 2.984 178.043 174.990 0.115 0.000 1.262 126 C CA 0.684 59.853 59.018 0.252 0.000 1.733 126 C CB -1.389 26.435 27.740 0.140 0.000 2.010 126 C HN 0.633 nan 8.230 nan 0.000 0.483 127 C N 0.058 119.368 119.300 0.017 0.000 2.413 127 C HA -0.213 4.246 4.460 -0.002 0.000 0.276 127 C C 2.792 177.784 174.990 0.003 0.000 1.236 127 C CA 1.529 60.526 59.018 -0.034 0.000 1.735 127 C CB -1.295 26.408 27.740 -0.063 0.000 2.031 127 C HN 0.694 nan 8.230 nan 0.000 0.474 128 M N -0.175 119.407 119.600 -0.030 0.000 2.117 128 M HA -0.168 4.311 4.480 -0.002 0.000 0.262 128 M C 2.042 178.228 176.300 -0.189 0.000 1.065 128 M CA 2.006 57.190 55.300 -0.193 0.000 1.114 128 M CB -0.410 31.981 32.600 -0.348 0.000 1.361 128 M HN 0.430 nan 8.290 nan 0.000 0.408 129 F N 0.789 120.529 119.950 -0.350 0.000 2.171 129 F HA -0.155 4.371 4.527 -0.002 0.000 0.300 129 F C 1.574 177.267 175.800 -0.178 0.000 1.090 129 F CA 1.508 59.227 58.000 -0.468 0.000 1.293 129 F CB -0.214 38.183 39.000 -1.005 0.000 1.013 129 F HN 0.093 nan 8.300 nan 0.000 0.486 130 L N -0.497 120.670 121.223 -0.094 0.000 2.217 130 L HA -0.200 4.139 4.340 -0.002 0.000 0.211 130 L C 2.639 179.483 176.870 -0.043 0.000 1.107 130 L CA 1.179 55.989 54.840 -0.050 0.000 0.783 130 L CB -1.063 41.040 42.059 0.073 0.000 0.919 130 L HN 0.327 nan 8.230 nan 0.000 0.442 131 H N 0.696 119.695 119.070 -0.119 0.000 2.357 131 H HA -0.137 4.418 4.556 -0.002 0.000 0.301 131 H C 2.079 177.310 175.328 -0.161 0.000 1.082 131 H CA 1.524 57.513 56.048 -0.098 0.000 1.342 131 H CB 0.415 30.202 29.762 0.043 0.000 1.389 131 H HN 0.305 nan 8.280 nan 0.000 0.511 132 A N 0.895 123.645 122.820 -0.117 0.000 1.902 132 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 132 A C 2.365 179.794 177.584 -0.258 0.000 1.181 132 A CA 1.462 53.466 52.037 -0.055 0.000 0.623 132 A CB -1.247 17.657 19.000 -0.159 0.000 0.818 132 A HN 0.525 nan 8.150 nan 0.000 0.443 133 F N 1.043 120.627 119.950 -0.610 0.000 2.146 133 F HA -0.004 4.522 4.527 -0.002 0.000 0.298 133 F C 2.421 177.976 175.800 -0.410 0.000 1.096 133 F CA 1.193 58.855 58.000 -0.563 0.000 1.275 133 F CB -0.488 38.138 39.000 -0.623 0.000 1.008 133 F HN 0.223 nan 8.300 nan 0.000 0.480 134 A N 0.106 122.612 122.820 -0.524 0.000 2.015 134 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 134 A C 1.978 179.178 177.584 -0.640 0.000 1.163 134 A CA 1.789 53.540 52.037 -0.478 0.000 0.646 134 A CB -0.698 18.252 19.000 -0.084 0.000 0.806 134 A HN 0.567 nan 8.150 nan 0.000 0.448 135 N N -2.020 116.141 118.700 -0.899 0.000 2.414 135 N HA 0.018 4.757 4.740 -0.002 0.000 0.177 135 N C -0.430 174.206 175.510 -1.457 0.000 1.062 135 N CA 0.420 52.673 53.050 -1.329 0.000 0.890 135 N CB 0.334 37.514 38.487 -2.179 0.000 1.070 135 N HN 0.640 nan 8.380 nan 0.000 0.454 136 W N 2.184 123.262 121.300 -0.370 0.000 1.809 136 W HA 0.332 4.991 4.660 -0.002 0.000 0.298 136 W C -2.156 174.149 176.519 -0.357 0.000 0.905 136 W CA -1.219 55.950 57.345 -0.295 0.000 1.872 136 W CB 0.552 29.885 29.460 -0.213 0.000 2.092 136 W HN -0.043 nan 8.180 nan 0.000 0.403 137 P HA -0.118 nan 4.420 nan 0.000 0.239 137 P C 0.758 178.021 177.300 -0.062 0.000 1.184 137 P CA 1.363 64.201 63.100 -0.437 0.000 0.760 137 P CB 0.417 31.677 31.700 -0.733 0.000 0.884 138 Q N -1.363 118.431 119.800 -0.009 0.000 2.352 138 Q HA 0.085 4.424 4.340 -0.002 0.000 0.212 138 Q C 0.731 176.800 176.000 0.115 0.000 0.888 138 Q CA 0.622 56.478 55.803 0.089 0.000 0.934 138 Q CB 0.593 29.355 28.738 0.040 0.000 1.093 138 Q HN 0.051 nan 8.270 nan 0.000 0.523 139 T N 0.887 115.477 114.554 0.060 0.000 4.003 139 T HA 0.172 4.521 4.350 -0.002 0.000 0.239 139 T C -2.375 172.324 174.700 -0.002 0.000 0.992 139 T CA -1.262 60.869 62.100 0.053 0.000 1.317 139 T CB 0.544 69.439 68.868 0.045 0.000 0.940 139 T HN -0.039 nan 8.240 nan 0.000 0.593 140 P HA 0.011 nan 4.420 nan 0.000 0.222 140 P C 1.725 178.998 177.300 -0.046 0.000 1.153 140 P CA 0.561 63.534 63.100 -0.211 0.000 0.798 140 P CB 0.083 31.458 31.700 -0.541 0.000 0.796 141 M N -0.842 118.823 119.600 0.108 0.000 2.200 141 M HA 0.031 4.509 4.480 -0.002 0.000 0.265 141 M C 0.690 177.054 176.300 0.107 0.000 1.066 141 M CA 1.368 56.796 55.300 0.214 0.000 1.127 141 M CB -0.938 31.797 32.600 0.224 0.000 1.379 141 M HN 0.025 nan 8.290 nan 0.000 0.420 142 D N -2.588 117.857 120.400 0.074 0.000 2.665 142 D HA 0.239 4.878 4.640 -0.002 0.000 0.287 142 D C -0.914 175.417 176.300 0.050 0.000 1.266 142 D CA -0.343 53.677 54.000 0.035 0.000 0.830 142 D CB 0.517 41.380 40.800 0.105 0.000 1.356 142 D HN 0.232 nan 8.370 nan 0.000 0.437 143 H N -0.433 118.573 119.070 -0.107 0.000 2.692 143 H HA -0.150 4.405 4.556 -0.002 0.000 0.316 143 H C -0.485 174.683 175.328 -0.267 0.000 1.176 143 H CA 1.500 57.459 56.048 -0.149 0.000 1.142 143 H CB -1.529 28.173 29.762 -0.101 0.000 1.475 143 H HN 0.438 nan 8.280 nan 0.000 0.423 144 N N -2.169 116.341 118.700 -0.317 0.000 2.484 144 N HA 0.203 4.942 4.740 -0.002 0.000 0.269 144 N C -2.860 172.271 175.510 -0.632 0.000 1.237 144 N CA -2.099 50.540 53.050 -0.686 0.000 0.838 144 N CB 2.428 40.447 38.487 -0.780 0.000 1.593 144 N HN -0.245 nan 8.380 nan 0.000 0.485 145 P HA -0.082 nan 4.420 nan 0.000 0.217 145 P C 1.101 178.301 177.300 -0.166 0.000 1.148 145 P CA 1.655 64.528 63.100 -0.379 0.000 0.828 145 P CB 0.232 31.776 31.700 -0.260 0.000 0.783 146 T N -1.199 113.284 114.554 -0.118 0.000 2.770 146 T HA -0.009 4.340 4.350 -0.002 0.000 0.258 146 T C 1.663 176.262 174.700 -0.169 0.000 1.039 146 T CA 1.096 63.176 62.100 -0.034 0.000 1.143 146 T CB -0.507 68.452 68.868 0.152 0.000 0.866 146 T HN -0.021 nan 8.240 nan 0.000 0.428 147 M N 1.862 121.365 119.600 -0.161 0.000 2.374 147 M HA 0.051 4.530 4.480 -0.002 0.000 0.264 147 M C 1.536 177.756 176.300 -0.134 0.000 1.067 147 M CA 0.816 56.031 55.300 -0.142 0.000 1.103 147 M CB -1.234 31.305 32.600 -0.101 0.000 1.402 147 M HN 0.146 nan 8.290 nan 0.000 0.444 148 N N 0.853 119.455 118.700 -0.164 0.000 2.443 148 N HA -0.033 4.706 4.740 -0.002 0.000 0.184 148 N C 1.666 177.115 175.510 -0.102 0.000 1.037 148 N CA 0.785 53.742 53.050 -0.154 0.000 0.896 148 N CB -0.323 38.058 38.487 -0.178 0.000 0.959 148 N HN 0.413 nan 8.380 nan 0.000 0.442 149 L N 0.417 121.589 121.223 -0.085 0.000 2.376 149 L HA 0.101 4.440 4.340 -0.002 0.000 0.219 149 L C 1.012 177.863 176.870 -0.032 0.000 1.133 149 L CA 0.410 55.221 54.840 -0.047 0.000 0.816 149 L CB -0.245 41.789 42.059 -0.041 0.000 0.933 149 L HN 0.153 nan 8.230 nan 0.000 0.449 150 I N -4.603 115.944 120.570 -0.037 0.000 2.846 150 I HA 0.534 4.703 4.170 -0.002 0.000 0.307 150 I C -0.753 175.350 176.117 -0.023 0.000 1.053 150 I CA -0.479 60.819 61.300 -0.004 0.000 1.050 150 I CB 2.280 40.309 38.000 0.049 0.000 1.239 150 I HN -0.360 nan 8.210 nan 0.000 0.439 151 T N 2.675 117.219 114.554 -0.018 0.000 2.881 151 T HA 0.543 4.891 4.350 -0.002 0.000 0.291 151 T C 0.088 174.770 174.700 -0.029 0.000 0.990 151 T CA -0.508 61.577 62.100 -0.025 0.000 0.976 151 T CB 1.441 70.297 68.868 -0.020 0.000 0.970 151 T HN 1.000 nan 8.240 nan 0.000 0.438 152 G N 1.591 110.375 108.800 -0.027 0.000 2.539 152 G HA2 0.586 4.545 3.960 -0.002 0.000 0.258 152 G HA3 0.586 4.545 3.960 -0.002 0.000 0.258 152 G C -0.095 174.790 174.900 -0.025 0.000 1.202 152 G CA -0.449 44.629 45.100 -0.036 0.000 0.851 152 G HN 0.871 nan 8.290 nan 0.000 0.556 153 V N -1.473 118.422 119.914 -0.031 0.000 3.040 153 V HA 0.747 4.866 4.120 -0.002 0.000 0.312 153 V C -2.782 173.296 176.094 -0.026 0.000 1.115 153 V CA -2.914 59.375 62.300 -0.018 0.000 0.998 153 V CB 2.040 33.860 31.823 -0.006 0.000 1.042 153 V HN 0.527 nan 8.190 nan 0.000 0.433 154 P HA 0.136 nan 4.420 nan 0.000 0.262 154 P C 0.420 177.698 177.300 -0.036 0.000 1.182 154 P CA 0.621 63.711 63.100 -0.018 0.000 0.761 154 P CB 0.245 31.941 31.700 -0.006 0.000 0.795 155 N N 2.536 121.206 118.700 -0.050 0.000 2.289 155 N HA -0.175 4.564 4.740 -0.002 0.000 0.184 155 N C 1.388 176.864 175.510 -0.056 0.000 1.016 155 N CA 1.509 54.502 53.050 -0.096 0.000 0.872 155 N CB -0.145 38.274 38.487 -0.113 0.000 0.973 155 N HN 0.315 nan 8.380 nan 0.000 0.433 156 S N -0.778 114.912 115.700 -0.016 0.000 2.507 156 S HA -0.039 4.430 4.470 -0.002 0.000 0.235 156 S C 1.428 176.022 174.600 -0.011 0.000 0.988 156 S CA 0.596 58.795 58.200 -0.001 0.000 0.944 156 S CB -0.233 62.972 63.200 0.008 0.000 0.762 156 S HN 0.388 nan 8.310 nan 0.000 0.526 157 M N 0.406 119.995 119.600 -0.018 0.000 2.404 157 M HA 0.335 4.814 4.480 -0.002 0.000 0.271 157 M C 1.305 177.594 176.300 -0.018 0.000 1.128 157 M CA -0.162 55.131 55.300 -0.012 0.000 0.982 157 M CB 0.143 32.741 32.600 -0.003 0.000 1.445 157 M HN 0.269 nan 8.290 nan 0.000 0.495 158 L N 1.900 123.096 121.223 -0.045 0.000 2.051 158 L HA -0.230 4.109 4.340 -0.002 0.000 0.214 158 L C 1.552 178.401 176.870 -0.035 0.000 1.076 158 L CA 2.019 56.823 54.840 -0.061 0.000 0.758 158 L CB -0.445 41.519 42.059 -0.159 0.000 0.890 158 L HN 0.369 nan 8.230 nan 0.000 0.433 159 N N -0.673 118.007 118.700 -0.034 0.000 2.280 159 N HA 0.063 4.802 4.740 -0.002 0.000 0.192 159 N C 0.311 175.825 175.510 0.005 0.000 1.109 159 N CA 0.650 53.689 53.050 -0.019 0.000 0.855 159 N CB 0.015 38.484 38.487 -0.031 0.000 0.974 159 N HN 0.486 nan 8.380 nan 0.000 0.482 160 S N 0.822 116.528 115.700 0.011 0.000 2.565 160 S HA 0.278 4.747 4.470 -0.002 0.000 0.276 160 S C -1.713 172.908 174.600 0.035 0.000 1.326 160 S CA -0.991 57.220 58.200 0.018 0.000 1.045 160 S CB 1.974 65.182 63.200 0.014 0.000 0.918 160 S HN -0.160 nan 8.310 nan 0.000 0.505 161 P HA -0.187 nan 4.420 nan 0.000 0.216 161 P C 1.764 179.093 177.300 0.048 0.000 1.150 161 P CA 1.225 64.353 63.100 0.047 0.000 0.837 161 P CB -0.055 31.667 31.700 0.037 0.000 0.786 162 Q N -0.030 119.791 119.800 0.035 0.000 2.364 162 Q HA -0.077 4.262 4.340 -0.002 0.000 0.207 162 Q C 1.617 177.637 176.000 0.033 0.000 0.970 162 Q CA 1.736 57.556 55.803 0.029 0.000 0.888 162 Q CB -1.188 27.563 28.738 0.020 0.000 0.951 162 Q HN 0.308 nan 8.270 nan 0.000 0.469 163 V N -2.657 117.283 119.914 0.043 0.000 3.650 163 V HA 0.034 4.152 4.120 -0.002 0.000 0.271 163 V C 1.876 178.019 176.094 0.080 0.000 1.281 163 V CA 0.065 62.394 62.300 0.048 0.000 1.120 163 V CB 0.238 32.086 31.823 0.041 0.000 0.856 163 V HN -0.056 nan 8.190 nan 0.000 0.443 164 Q N 1.379 121.244 119.800 0.108 0.000 2.096 164 Q HA -0.086 4.253 4.340 -0.002 0.000 0.204 164 Q C 0.253 176.304 176.000 0.086 0.000 0.982 164 Q CA 2.399 58.312 55.803 0.184 0.000 0.850 164 Q CB -2.045 26.828 28.738 0.225 0.000 0.901 164 Q HN 0.542 nan 8.270 nan 0.000 0.422 165 P HA -0.076 nan 4.420 nan 0.000 0.216 165 P C 1.321 178.599 177.300 -0.038 0.000 1.150 165 P CA 1.455 64.533 63.100 -0.036 0.000 0.837 165 P CB -0.094 31.597 31.700 -0.015 0.000 0.786 166 T N -0.322 114.235 114.554 0.003 0.000 2.737 166 T HA -0.077 4.272 4.350 -0.002 0.000 0.265 166 T C 1.699 176.416 174.700 0.028 0.000 1.038 166 T CA 1.086 63.191 62.100 0.009 0.000 1.144 166 T CB -0.892 67.987 68.868 0.018 0.000 0.866 166 T HN 0.060 nan 8.240 nan 0.000 0.434 167 L N 0.517 121.791 121.223 0.085 0.000 2.083 167 L HA -0.040 4.299 4.340 -0.002 0.000 0.209 167 L C 2.809 179.771 176.870 0.152 0.000 1.083 167 L CA 1.277 56.237 54.840 0.200 0.000 0.752 167 L CB -0.532 41.737 42.059 0.350 0.000 0.899 167 L HN 0.169 nan 8.230 nan 0.000 0.433 168 R N 0.624 120.974 120.500 -0.249 0.000 2.073 168 R HA -0.164 4.175 4.340 -0.002 0.000 0.229 168 R C 2.479 178.635 176.300 -0.241 0.000 1.120 168 R CA 1.192 56.865 56.100 -0.710 0.000 0.967 168 R CB -0.082 29.648 30.300 -0.949 0.000 0.862 168 R HN 0.166 nan 8.270 nan 0.000 0.436 169 R N 0.367 120.792 120.500 -0.124 0.000 2.096 169 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 169 R C 1.730 178.034 176.300 0.007 0.000 1.127 169 R CA 1.923 57.995 56.100 -0.047 0.000 0.968 169 R CB -0.146 30.137 30.300 -0.029 0.000 0.861 169 R HN 0.277 nan 8.270 nan 0.000 0.440 170 N N 0.581 119.316 118.700 0.057 0.000 2.104 170 N HA -0.233 4.506 4.740 -0.002 0.000 0.190 170 N C 1.641 177.254 175.510 0.171 0.000 1.024 170 N CA 1.485 54.627 53.050 0.154 0.000 0.853 170 N CB -0.329 38.285 38.487 0.211 0.000 1.008 170 N HN 0.357 nan 8.380 nan 0.000 0.424 171 Q N 0.936 120.825 119.800 0.148 0.000 2.084 171 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 171 Q C 1.579 177.431 176.000 -0.248 0.000 0.978 171 Q CA 1.457 57.196 55.803 -0.106 0.000 0.844 171 Q CB 0.045 28.820 28.738 0.060 0.000 0.898 171 Q HN 0.427 nan 8.270 nan 0.000 0.426 172 E N -0.485 119.684 120.200 -0.051 0.000 2.077 172 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 172 E C 2.177 178.798 176.600 0.035 0.000 0.989 172 E CA 1.089 57.519 56.400 0.050 0.000 0.800 172 E CB 0.033 29.761 29.700 0.047 0.000 0.746 172 E HN 0.350 nan 8.360 nan 0.000 0.452 173 Q N 0.328 120.132 119.800 0.007 0.000 2.167 173 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 173 Q C 2.331 178.332 176.000 0.003 0.000 0.970 173 Q CA 0.693 56.510 55.803 0.025 0.000 0.855 173 Q CB -0.281 28.471 28.738 0.024 0.000 0.911 173 Q HN 0.258 nan 8.270 nan 0.000 0.438 174 L N -0.431 120.722 121.223 -0.117 0.000 1.994 174 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 174 L C 2.078 178.845 176.870 -0.171 0.000 1.071 174 L CA 1.757 56.449 54.840 -0.247 0.000 0.745 174 L CB -0.841 40.823 42.059 -0.657 0.000 0.892 174 L HN 0.149 nan 8.230 nan 0.000 0.431 175 Y N -1.121 119.095 120.300 -0.141 0.000 2.224 175 Y HA -0.241 4.308 4.550 -0.002 0.000 0.289 175 Y C 3.014 178.817 175.900 -0.160 0.000 1.146 175 Y CA 1.094 59.081 58.100 -0.188 0.000 1.182 175 Y CB -0.380 38.112 38.460 0.054 0.000 0.983 175 Y HN 0.357 nan 8.280 nan 0.000 0.524 176 S N 0.092 115.868 115.700 0.126 0.000 2.383 176 S HA -0.224 4.245 4.470 -0.002 0.000 0.227 176 S C 1.854 176.481 174.600 0.045 0.000 1.026 176 S CA 1.083 59.332 58.200 0.083 0.000 0.981 176 S CB -0.643 62.608 63.200 0.085 0.000 0.818 176 S HN 0.484 nan 8.310 nan 0.000 0.472 177 F N 2.062 121.966 119.950 -0.077 0.000 2.134 177 F HA -0.011 4.515 4.527 -0.002 0.000 0.299 177 F C 1.718 177.472 175.800 -0.077 0.000 1.097 177 F CA 1.524 59.498 58.000 -0.044 0.000 1.264 177 F CB -0.312 38.639 39.000 -0.083 0.000 1.001 177 F HN 0.190 nan 8.300 nan 0.000 0.479 178 L N -0.025 121.071 121.223 -0.211 0.000 2.141 178 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 178 L C 2.456 179.119 176.870 -0.345 0.000 1.094 178 L CA 1.002 55.558 54.840 -0.475 0.000 0.763 178 L CB -0.762 40.706 42.059 -0.984 0.000 0.908 178 L HN 0.120 nan 8.230 nan 0.000 0.437 179 E N 0.835 120.911 120.200 -0.207 0.000 2.106 179 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 179 E C 2.169 178.725 176.600 -0.073 0.000 0.984 179 E CA 1.073 57.507 56.400 0.058 0.000 0.806 179 E CB -0.030 29.731 29.700 0.101 0.000 0.750 179 E HN 0.620 nan 8.360 nan 0.000 0.458 180 R N -0.633 119.740 120.500 -0.213 0.000 2.240 180 R HA 0.052 4.390 4.340 -0.002 0.000 0.203 180 R C 1.023 177.014 176.300 -0.515 0.000 1.011 180 R CA 0.896 56.785 56.100 -0.351 0.000 1.007 180 R CB -0.183 29.864 30.300 -0.421 0.000 0.911 180 R HN 0.244 nan 8.270 nan 0.000 0.468 181 H N -0.645 118.198 119.070 -0.379 0.000 2.986 181 H HA 0.258 4.812 4.556 -0.002 0.000 0.267 181 H C -0.436 174.763 175.328 -0.215 0.000 1.072 181 H CA -0.058 55.763 56.048 -0.378 0.000 1.202 181 H CB 1.336 30.657 29.762 -0.735 0.000 1.535 181 H HN 0.019 nan 8.280 nan 0.000 0.522 182 S N 1.115 116.801 115.700 -0.023 0.000 2.756 182 S HA 0.196 4.665 4.470 -0.002 0.000 0.303 182 S C -2.138 172.546 174.600 0.140 0.000 1.135 182 S CA -1.727 56.519 58.200 0.077 0.000 1.066 182 S CB 1.049 64.325 63.200 0.127 0.000 1.008 182 S HN -0.100 nan 8.310 nan 0.000 0.482 183 P HA -0.126 nan 4.420 nan 0.000 0.216 183 P C 1.046 178.440 177.300 0.155 0.000 1.150 183 P CA 1.009 64.168 63.100 0.098 0.000 0.837 183 P CB -0.106 31.635 31.700 0.069 0.000 0.786 184 Y N -0.577 119.790 120.300 0.112 0.000 2.145 184 Y HA -0.194 4.355 4.550 -0.002 0.000 0.286 184 Y C 2.375 178.427 175.900 0.253 0.000 1.145 184 Y CA 1.430 59.638 58.100 0.181 0.000 1.148 184 Y CB -0.974 37.543 38.460 0.096 0.000 0.981 184 Y HN -0.207 nan 8.280 nan 0.000 0.507 185 F N 0.988 121.090 119.950 0.254 0.000 2.102 185 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 185 F C 2.383 178.201 175.800 0.031 0.000 1.105 185 F CA 1.855 59.941 58.000 0.143 0.000 1.239 185 F CB -0.401 38.670 39.000 0.119 0.000 0.991 185 F HN -0.096 nan 8.300 nan 0.000 0.474 186 R N -0.100 120.504 120.500 0.173 0.000 2.103 186 R HA -0.188 4.151 4.340 -0.002 0.000 0.242 186 R C 2.413 178.612 176.300 -0.168 0.000 1.142 186 R CA 1.827 57.935 56.100 0.013 0.000 0.960 186 R CB -0.901 29.423 30.300 0.039 0.000 0.858 186 R HN 0.452 nan 8.270 nan 0.000 0.439 187 S N -0.634 114.940 115.700 -0.211 0.000 2.522 187 S HA -0.054 4.415 4.470 -0.002 0.000 0.227 187 S C 0.694 174.892 174.600 -0.670 0.000 0.986 187 S CA 0.592 58.552 58.200 -0.400 0.000 0.929 187 S CB -0.001 62.946 63.200 -0.420 0.000 0.769 187 S HN 0.434 nan 8.310 nan 0.000 0.529 188 H N 0.189 118.995 119.070 -0.440 0.000 2.510 188 H HA 0.480 5.035 4.556 -0.002 0.000 0.266 188 H C 1.603 176.623 175.328 -0.514 0.000 1.146 188 H CA 0.170 55.956 56.048 -0.436 0.000 0.993 188 H CB 0.462 29.915 29.762 -0.515 0.000 1.727 188 H HN 0.314 nan 8.280 nan 0.000 0.590 189 S N 0.962 116.358 115.700 -0.507 0.000 2.359 189 S HA -0.260 4.209 4.470 -0.002 0.000 0.222 189 S C 2.481 176.801 174.600 -0.466 0.000 1.038 189 S CA 1.585 59.368 58.200 -0.694 0.000 1.051 189 S CB -0.210 62.739 63.200 -0.419 0.000 0.944 189 S HN 0.584 nan 8.310 nan 0.000 0.433 190 A N 0.617 123.268 122.820 -0.283 0.000 1.908 190 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 190 A C 2.090 179.576 177.584 -0.164 0.000 1.181 190 A CA 2.029 53.949 52.037 -0.194 0.000 0.627 190 A CB -0.977 17.943 19.000 -0.133 0.000 0.818 190 A HN 0.690 nan 8.150 nan 0.000 0.445 191 Q N -0.050 119.662 119.800 -0.147 0.000 2.050 191 Q HA -0.050 4.289 4.340 -0.002 0.000 0.202 191 Q C 1.932 177.883 176.000 -0.082 0.000 0.980 191 Q CA 1.771 57.525 55.803 -0.083 0.000 0.840 191 Q CB -0.444 28.267 28.738 -0.043 0.000 0.898 191 Q HN 0.732 nan 8.270 nan 0.000 0.424 192 I N 0.154 120.636 120.570 -0.145 0.000 2.315 192 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 192 I C 2.262 178.343 176.117 -0.061 0.000 1.117 192 I CA 1.006 62.261 61.300 -0.075 0.000 1.404 192 I CB -0.176 37.773 38.000 -0.085 0.000 1.071 192 I HN 0.135 nan 8.210 nan 0.000 0.419 193 R N -0.011 120.354 120.500 -0.224 0.000 2.096 193 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 193 R C 2.551 178.810 176.300 -0.069 0.000 1.127 193 R CA 1.634 57.538 56.100 -0.326 0.000 0.968 193 R CB -0.362 29.648 30.300 -0.484 0.000 0.861 193 R HN 0.253 nan 8.270 nan 0.000 0.440 194 S N 0.191 115.865 115.700 -0.045 0.000 2.387 194 S HA -0.043 4.426 4.470 -0.002 0.000 0.226 194 S C 1.934 176.564 174.600 0.050 0.000 1.026 194 S CA 1.012 59.241 58.200 0.048 0.000 0.972 194 S CB -0.003 63.225 63.200 0.046 0.000 0.814 194 S HN 0.421 nan 8.310 nan 0.000 0.477 195 A N 0.386 123.183 122.820 -0.038 0.000 2.119 195 A HA 0.076 4.395 4.320 -0.002 0.000 0.217 195 A C 1.965 179.246 177.584 -0.505 0.000 1.153 195 A CA 1.597 53.514 52.037 -0.200 0.000 0.692 195 A CB -0.611 18.360 19.000 -0.047 0.000 0.799 195 A HN 0.711 nan 8.150 nan 0.000 0.458 196 T N -2.277 112.175 114.554 -0.170 0.000 3.091 196 T HA 0.263 4.612 4.350 -0.002 0.000 0.277 196 T C 0.724 175.494 174.700 0.118 0.000 0.996 196 T CA 0.441 62.516 62.100 -0.041 0.000 0.897 196 T CB -0.741 68.227 68.868 0.168 0.000 1.109 196 T HN 0.490 nan 8.240 nan 0.000 0.534 197 S N 0.759 116.558 115.700 0.165 0.000 2.560 197 S HA 0.158 4.627 4.470 -0.002 0.000 0.276 197 S C 0.873 175.675 174.600 0.338 0.000 1.350 197 S CA -0.633 57.766 58.200 0.332 0.000 1.024 197 S CB -0.053 63.338 63.200 0.318 0.000 0.864 197 S HN 0.296 nan 8.310 nan 0.000 0.536 198 F N 0.988 121.074 119.950 0.227 0.000 2.161 198 F HA -0.052 4.474 4.527 -0.002 0.000 0.300 198 F C 1.549 177.461 175.800 0.188 0.000 1.089 198 F CA 1.128 59.242 58.000 0.189 0.000 1.282 198 F CB -0.130 38.966 39.000 0.161 0.000 1.010 198 F HN 0.616 nan 8.300 nan 0.000 0.485 199 C N 0.092 119.518 119.300 0.210 0.000 2.638 199 C HA 0.178 4.637 4.460 -0.002 0.000 0.282 199 C C 1.908 176.978 174.990 0.133 0.000 1.473 199 C CA -0.650 58.418 59.018 0.082 0.000 1.781 199 C CB -2.104 25.727 27.740 0.152 0.000 2.780 199 C HN 0.504 nan 8.230 nan 0.000 0.531 200 H N 0.880 119.996 119.070 0.077 0.000 2.422 200 H HA -0.037 4.518 4.556 -0.002 0.000 0.298 200 H C 1.162 176.529 175.328 0.064 0.000 1.098 200 H CA 1.367 57.467 56.048 0.086 0.000 1.315 200 H CB 0.330 30.158 29.762 0.109 0.000 1.382 200 H HN 0.492 nan 8.280 nan 0.000 0.523 201 L N 1.205 122.491 121.223 0.104 0.000 2.818 201 L HA 0.150 4.489 4.340 -0.002 0.000 0.243 201 L C 0.568 177.447 176.870 0.016 0.000 1.185 201 L CA -0.167 54.703 54.840 0.050 0.000 0.988 201 L CB 0.412 42.539 42.059 0.113 0.000 1.292 201 L HN -0.037 nan 8.230 nan 0.000 0.519 202 K N 1.678 122.082 120.400 0.007 0.000 2.401 202 K HA 0.063 4.382 4.320 -0.002 0.000 0.278 202 K C 0.106 176.706 176.600 -0.002 0.000 1.018 202 K CA -0.096 56.193 56.287 0.002 0.000 0.981 202 K CB 0.485 32.995 32.500 0.016 0.000 0.933 202 K HN 0.211 nan 8.250 nan 0.000 0.477 203 N N 3.437 122.135 118.700 -0.002 0.000 2.395 203 N HA -0.004 4.735 4.740 -0.002 0.000 0.246 203 N C -0.210 175.300 175.510 0.000 0.000 1.246 203 N CA 0.273 53.321 53.050 -0.003 0.000 0.879 203 N CB 0.517 39.002 38.487 -0.005 0.000 1.098 203 N HN 0.376 nan 8.380 nan 0.000 0.444 204 M N 0.000 119.599 119.600 -0.002 0.000 2.572 204 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 204 M CA 0.000 55.300 55.300 0.001 0.000 0.988 204 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 204 M HN 0.000 nan 8.290 nan 0.000 0.411