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 3hfa_1_Q DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAXXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.311 176.300 0.018 0.000 1.140 9 M CA 0.000 55.305 55.300 0.009 0.000 0.988 9 M CB 0.000 32.604 32.600 0.007 0.000 1.302 10 E N 1.466 121.680 120.200 0.024 0.000 2.077 10 E HA -0.214 4.136 4.350 0.000 0.000 0.193 10 E C 1.804 178.427 176.600 0.038 0.000 0.989 10 E CA 1.929 58.351 56.400 0.035 0.000 0.800 10 E CB -0.056 29.663 29.700 0.032 0.000 0.746 10 E HN 0.641 nan 8.360 nan 0.000 0.452 11 Q N 1.113 120.928 119.800 0.025 0.000 2.084 11 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 11 Q C 1.934 177.943 176.000 0.016 0.000 0.978 11 Q CA 1.910 57.727 55.803 0.022 0.000 0.844 11 Q CB -0.387 28.359 28.738 0.014 0.000 0.898 11 Q HN 0.226 nan 8.270 nan 0.000 0.426 12 A N 0.166 122.988 122.820 0.003 0.000 1.902 12 A HA -0.162 4.158 4.320 0.000 0.000 0.217 12 A C 2.001 179.566 177.584 -0.032 0.000 1.181 12 A CA 1.867 53.891 52.037 -0.021 0.000 0.623 12 A CB -0.530 18.451 19.000 -0.032 0.000 0.818 12 A HN 0.442 nan 8.150 nan 0.000 0.443 13 M N -0.978 118.624 119.600 0.003 0.000 2.159 13 M HA -0.069 4.411 4.480 0.000 0.000 0.263 13 M C 2.167 178.551 176.300 0.140 0.000 1.063 13 M CA 1.471 56.805 55.300 0.057 0.000 1.110 13 M CB -1.228 31.454 32.600 0.137 0.000 1.374 13 M HN 0.499 nan 8.290 nan 0.000 0.411 14 R N 0.260 120.821 120.500 0.102 0.000 2.096 14 R HA -0.131 4.209 4.340 0.000 0.000 0.235 14 R C 2.057 178.407 176.300 0.082 0.000 1.127 14 R CA 1.349 57.512 56.100 0.105 0.000 0.968 14 R CB 0.042 30.383 30.300 0.068 0.000 0.861 14 R HN 0.447 nan 8.270 nan 0.000 0.440 15 E N -0.322 119.901 120.200 0.039 0.000 2.072 15 E HA -0.158 4.192 4.350 0.000 0.000 0.190 15 E C 2.105 178.702 176.600 -0.005 0.000 0.982 15 E CA 0.896 57.302 56.400 0.010 0.000 0.803 15 E CB 0.140 29.834 29.700 -0.010 0.000 0.755 15 E HN 0.312 nan 8.360 nan 0.000 0.453 16 R N 0.168 120.644 120.500 -0.039 0.000 2.092 16 R HA -0.076 4.264 4.340 0.000 0.000 0.231 16 R C 2.577 178.923 176.300 0.076 0.000 1.119 16 R CA 1.204 57.232 56.100 -0.121 0.000 0.970 16 R CB -0.345 29.661 30.300 -0.490 0.000 0.864 16 R HN -0.001 nan 8.270 nan 0.000 0.440 17 S N 0.708 116.578 115.700 0.284 0.000 2.368 17 S HA -0.176 4.294 4.470 0.000 0.000 0.224 17 S C 1.884 176.495 174.600 0.018 0.000 1.029 17 S CA 1.400 59.806 58.200 0.343 0.000 0.988 17 S CB -0.015 63.446 63.200 0.435 0.000 0.838 17 S HN 0.220 nan 8.310 nan 0.000 0.462 18 E N 1.251 121.473 120.200 0.036 0.000 2.051 18 E HA -0.067 4.283 4.350 0.000 0.000 0.192 18 E C 2.014 178.582 176.600 -0.054 0.000 0.991 18 E CA 1.297 57.695 56.400 -0.004 0.000 0.799 18 E CB -0.640 29.069 29.700 0.015 0.000 0.748 18 E HN 0.570 nan 8.360 nan 0.000 0.449 19 L N -0.340 120.851 121.223 -0.053 0.000 2.012 19 L HA -0.208 4.132 4.340 0.000 0.000 0.210 19 L C 2.211 179.017 176.870 -0.106 0.000 1.073 19 L CA 1.919 56.723 54.840 -0.060 0.000 0.748 19 L CB -0.415 41.617 42.059 -0.045 0.000 0.891 19 L HN 0.250 nan 8.230 nan 0.000 0.431 20 A N -0.313 122.383 122.820 -0.207 0.000 1.873 20 A HA -0.234 4.086 4.320 0.000 0.000 0.215 20 A C 2.421 179.790 177.584 -0.358 0.000 1.186 20 A CA 1.623 53.456 52.037 -0.341 0.000 0.616 20 A CB -0.664 17.925 19.000 -0.685 0.000 0.823 20 A HN 0.477 nan 8.150 nan 0.000 0.442 21 R N -0.117 120.128 120.500 -0.425 0.000 2.103 21 R HA -0.174 4.166 4.340 0.000 0.000 0.242 21 R C 2.167 178.440 176.300 -0.046 0.000 1.142 21 R CA 2.001 58.015 56.100 -0.143 0.000 0.960 21 R CB -0.227 30.054 30.300 -0.031 0.000 0.858 21 R HN 0.536 nan 8.270 nan 0.000 0.439 22 K N -1.142 119.227 120.400 -0.051 0.000 2.057 22 K HA -0.076 4.244 4.320 0.000 0.000 0.206 22 K C 2.061 178.655 176.600 -0.009 0.000 1.050 22 K CA 1.298 57.575 56.287 -0.018 0.000 0.935 22 K CB -0.269 32.221 32.500 -0.017 0.000 0.715 22 K HN 0.330 nan 8.250 nan 0.000 0.439 23 G N 1.525 110.312 108.800 -0.021 0.000 2.418 23 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 23 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 23 G C 1.506 176.422 174.900 0.026 0.000 1.158 23 G CA 0.760 45.860 45.100 0.000 0.000 0.771 23 G HN 0.143 nan 8.290 nan 0.000 0.545 24 I N 1.312 121.900 120.570 0.030 0.000 2.252 24 I HA -0.110 4.061 4.170 0.000 0.000 0.245 24 I C 3.228 179.378 176.117 0.054 0.000 1.102 24 I CA 0.892 62.230 61.300 0.063 0.000 1.385 24 I CB -0.201 37.854 38.000 0.092 0.000 1.064 24 I HN 0.229 nan 8.210 nan 0.000 0.414 25 A N 0.445 123.290 122.820 0.041 0.000 2.070 25 A HA -0.198 4.122 4.320 0.000 0.000 0.220 25 A C 2.378 179.982 177.584 0.033 0.000 1.159 25 A CA 1.308 53.367 52.037 0.037 0.000 0.656 25 A CB -0.593 18.426 19.000 0.031 0.000 0.800 25 A HN 0.359 nan 8.150 nan 0.000 0.453 26 R N -0.938 119.581 120.500 0.031 0.000 2.297 26 R HA 0.310 4.650 4.340 0.000 0.000 0.197 26 R C 0.742 177.066 176.300 0.039 0.000 0.943 26 R CA 0.547 56.665 56.100 0.029 0.000 1.038 26 R CB -0.124 30.189 30.300 0.022 0.000 0.957 26 R HN 0.486 nan 8.270 nan 0.000 0.484 27 A N 0.813 123.664 122.820 0.051 0.000 2.242 27 A HA 0.363 4.683 4.320 0.000 0.000 0.304 27 A C -0.564 177.055 177.584 0.059 0.000 1.100 27 A CA -0.537 51.541 52.037 0.069 0.000 0.860 27 A CB 0.625 19.685 19.000 0.101 0.000 1.168 27 A HN 0.191 nan 8.150 nan 0.000 0.503 28 K N 0.422 120.862 120.400 0.067 0.000 2.168 28 K HA 0.395 4.715 4.320 0.000 0.000 0.258 28 K C -0.159 176.465 176.600 0.041 0.000 1.010 28 K CA -0.069 56.249 56.287 0.051 0.000 0.929 28 K CB 0.744 33.277 32.500 0.055 0.000 0.998 28 K HN 0.600 nan 8.250 nan 0.000 0.479 29 S N 0.619 116.337 115.700 0.029 0.000 2.646 29 S HA 0.472 4.942 4.470 0.000 0.000 0.276 29 S C -0.580 174.030 174.600 0.016 0.000 1.222 29 S CA -0.888 57.325 58.200 0.021 0.000 1.014 29 S CB 1.309 64.520 63.200 0.019 0.000 0.991 29 S HN 0.296 nan 8.310 nan 0.000 0.533 30 V N 1.805 121.727 119.914 0.012 0.000 2.888 30 V HA 0.671 4.791 4.120 0.000 0.000 0.309 30 V C -0.665 175.453 176.094 0.040 0.000 1.114 30 V CA -0.874 61.438 62.300 0.021 0.000 0.940 30 V CB 1.778 33.592 31.823 -0.015 0.000 1.021 30 V HN 0.775 nan 8.190 nan 0.000 0.426 31 V N 0.464 120.416 119.914 0.064 0.000 2.876 31 V HA 1.067 5.187 4.120 0.000 0.000 0.312 31 V C -0.250 175.905 176.094 0.101 0.000 1.085 31 V CA -0.759 61.582 62.300 0.070 0.000 0.945 31 V CB 1.820 33.658 31.823 0.024 0.000 1.017 31 V HN 1.443 nan 8.190 nan 0.000 0.428 32 A N 4.355 127.226 122.820 0.084 0.000 2.356 32 A HA 0.944 5.264 4.320 0.000 0.000 0.310 32 A C -1.333 176.257 177.584 0.010 0.000 1.075 32 A CA -0.563 51.457 52.037 -0.028 0.000 0.746 32 A CB 1.301 20.279 19.000 -0.038 0.000 1.221 32 A HN 0.983 nan 8.150 nan 0.000 0.443 33 L N 1.537 122.755 121.223 -0.009 0.000 2.386 33 L HA 0.729 5.069 4.340 0.000 0.000 0.271 33 L C 0.575 177.552 176.870 0.178 0.000 0.993 33 L CA -0.371 54.566 54.840 0.161 0.000 0.819 33 L CB 1.664 43.865 42.059 0.236 0.000 1.294 33 L HN 0.824 nan 8.230 nan 0.000 0.414 34 A N 2.545 125.516 122.820 0.252 0.000 2.440 34 A HA 0.580 4.900 4.320 0.000 0.000 0.251 34 A C -0.845 176.935 177.584 0.327 0.000 1.089 34 A CA 0.073 52.241 52.037 0.218 0.000 0.779 34 A CB -0.084 19.035 19.000 0.198 0.000 1.022 34 A HN 0.763 nan 8.150 nan 0.000 0.492 35 Y N -1.371 118.965 120.300 0.059 0.000 2.715 35 Y HA 0.638 5.188 4.550 0.000 0.000 0.331 35 Y C 0.936 176.836 175.900 0.000 0.000 1.197 35 Y CA -0.428 57.680 58.100 0.013 0.000 1.079 35 Y CB 0.922 39.375 38.460 -0.012 0.000 1.298 35 Y HN 0.652 nan 8.280 nan 0.000 0.477 36 A N 0.788 123.556 122.820 -0.086 0.000 1.940 36 A HA 0.012 4.332 4.320 0.000 0.000 0.219 36 A C 1.848 179.196 177.584 -0.394 0.000 1.176 36 A CA 1.983 53.919 52.037 -0.167 0.000 0.631 36 A CB -1.602 17.388 19.000 -0.016 0.000 0.814 36 A HN 1.231 nan 8.150 nan 0.000 0.446 37 G N -2.413 105.876 108.800 -0.852 0.000 3.042 37 G HA2 0.459 4.420 3.960 0.000 0.000 0.212 37 G HA3 0.459 4.420 3.960 0.000 0.000 0.212 37 G C 0.694 175.117 174.900 -0.795 0.000 1.166 37 G CA 0.770 45.461 45.100 -0.682 0.000 0.767 37 G HN 1.447 nan 8.290 nan 0.000 0.546 38 G N -1.267 106.865 108.800 -1.113 0.000 2.292 38 G HA2 0.196 4.156 3.960 0.000 0.000 0.194 38 G HA3 0.196 4.156 3.960 0.000 0.000 0.194 38 G C -1.502 173.231 174.900 -0.279 0.000 1.329 38 G CA -0.081 44.727 45.100 -0.488 0.000 1.100 38 G HN 0.562 nan 8.290 nan 0.000 0.470 39 V N 0.995 120.926 119.914 0.027 0.000 2.459 39 V HA 0.708 4.828 4.120 0.000 0.000 0.295 39 V C -0.328 175.793 176.094 0.045 0.000 1.029 39 V CA -0.578 61.745 62.300 0.037 0.000 0.874 39 V CB 1.377 33.094 31.823 -0.176 0.000 0.985 39 V HN 0.932 nan 8.190 nan 0.000 0.438 40 L N 5.232 126.435 121.223 -0.033 0.000 2.307 40 L HA 0.705 5.045 4.340 0.000 0.000 0.284 40 L C -1.205 175.492 176.870 -0.288 0.000 1.023 40 L CA 0.201 54.947 54.840 -0.155 0.000 0.810 40 L CB 1.135 43.056 42.059 -0.230 0.000 1.231 40 L HN 0.440 nan 8.230 nan 0.000 0.423 41 F N 4.624 124.599 119.950 0.042 0.000 2.444 41 F HA 0.683 5.210 4.527 -0.000 0.000 0.342 41 F C -0.334 175.474 175.800 0.014 0.000 1.121 41 F CA -0.674 57.354 58.000 0.047 0.000 0.997 41 F CB 2.058 41.113 39.000 0.092 0.000 1.130 41 F HN 0.140 nan 8.300 nan 0.000 0.454 42 V N 2.824 122.849 119.914 0.185 0.000 2.569 42 V HA 0.835 4.955 4.120 0.000 0.000 0.301 42 V C -0.631 175.514 176.094 0.084 0.000 1.044 42 V CA -0.890 61.468 62.300 0.098 0.000 0.874 42 V CB 1.480 33.324 31.823 0.035 0.000 1.002 42 V HN 0.893 nan 8.190 nan 0.000 0.424 43 A N 3.126 125.988 122.820 0.071 0.000 2.386 43 A HA 0.748 5.068 4.320 0.000 0.000 0.311 43 A C -0.313 177.295 177.584 0.041 0.000 1.068 43 A CA -0.682 51.384 52.037 0.049 0.000 0.743 43 A CB 1.059 20.084 19.000 0.042 0.000 1.258 43 A HN 0.808 nan 8.150 nan 0.000 0.429 44 E N 1.574 121.794 120.200 0.033 0.000 2.383 44 E HA 0.103 4.453 4.350 0.000 0.000 0.257 44 E C -0.790 175.835 176.600 0.042 0.000 1.079 44 E CA 0.258 56.677 56.400 0.031 0.000 0.934 44 E CB 0.269 29.985 29.700 0.027 0.000 0.978 44 E HN 0.444 nan 8.360 nan 0.000 0.462 45 N N 4.819 123.543 118.700 0.040 0.000 2.599 45 N HA 0.171 4.911 4.740 0.000 0.000 0.283 45 N C -2.506 173.023 175.510 0.031 0.000 1.160 45 N CA -1.795 51.283 53.050 0.046 0.000 0.869 45 N CB 1.467 39.992 38.487 0.065 0.000 1.448 45 N HN 0.054 nan 8.380 nan 0.000 0.535 46 P HA -0.013 nan 4.420 nan 0.000 0.218 46 P C 0.375 177.677 177.300 0.003 0.000 1.152 46 P CA 0.545 63.650 63.100 0.009 0.000 0.826 46 P CB 0.224 31.927 31.700 0.004 0.000 0.790 47 S N 0.424 116.122 115.700 -0.003 0.000 2.558 47 S HA -0.022 4.448 4.470 0.000 0.000 0.288 47 S C 1.625 176.223 174.600 -0.003 0.000 1.318 47 S CA -0.372 57.816 58.200 -0.019 0.000 1.056 47 S CB 0.333 63.502 63.200 -0.051 0.000 0.853 47 S HN 0.122 nan 8.310 nan 0.000 0.505 48 R N 2.143 122.638 120.500 -0.008 0.000 2.127 48 R HA 0.036 4.376 4.340 0.000 0.000 0.217 48 R C 1.500 177.807 176.300 0.012 0.000 1.074 48 R CA 1.374 57.476 56.100 0.004 0.000 0.991 48 R CB -0.492 29.808 30.300 -0.000 0.000 0.895 48 R HN 0.668 nan 8.270 nan 0.000 0.450 49 S N 0.038 115.736 115.700 -0.002 0.000 2.589 49 S HA 0.292 4.762 4.470 0.000 0.000 0.235 49 S C 0.608 175.215 174.600 0.011 0.000 1.051 49 S CA -0.694 57.511 58.200 0.009 0.000 0.978 49 S CB 0.208 63.407 63.200 -0.002 0.000 0.929 49 S HN 0.073 nan 8.310 nan 0.000 0.523 50 L N 2.664 123.861 121.223 -0.044 0.000 2.265 50 L HA 0.477 4.817 4.340 0.000 0.000 0.288 50 L C -0.279 176.651 176.870 0.099 0.000 1.058 50 L CA -0.251 54.531 54.840 -0.096 0.000 0.809 50 L CB 0.972 42.752 42.059 -0.465 0.000 1.179 50 L HN 0.214 nan 8.230 nan 0.000 0.429 51 Q N 2.764 122.747 119.800 0.306 0.000 2.309 51 Q HA 0.318 4.658 4.340 0.000 0.000 0.264 51 Q C -0.079 176.201 176.000 0.466 0.000 1.008 51 Q CA -0.699 55.292 55.803 0.314 0.000 0.853 51 Q CB 2.193 31.073 28.738 0.237 0.000 1.314 51 Q HN 0.508 nan 8.270 nan 0.000 0.448 52 K N 0.932 121.509 120.400 0.294 0.000 2.374 52 K HA 0.351 4.671 4.320 0.000 0.000 0.202 52 K C -0.012 176.589 176.600 0.001 0.000 1.040 52 K CA 0.093 56.453 56.287 0.122 0.000 1.085 52 K CB 0.714 33.180 32.500 -0.057 0.000 0.873 52 K HN 0.365 nan 8.250 nan 0.000 0.539 53 I N 0.867 121.489 120.570 0.087 0.000 2.569 53 I HA 0.315 4.485 4.170 0.000 0.000 0.296 53 I C -0.778 175.406 176.117 0.111 0.000 1.028 53 I CA -0.957 60.355 61.300 0.020 0.000 1.082 53 I CB 2.172 40.185 38.000 0.022 0.000 1.264 53 I HN -0.004 nan 8.210 nan 0.000 0.429 54 S N 3.767 119.448 115.700 -0.032 0.000 2.547 54 S HA 0.246 4.716 4.470 0.000 0.000 0.270 54 S C -1.221 172.869 174.600 -0.850 0.000 1.150 54 S CA -0.732 57.255 58.200 -0.354 0.000 0.850 54 S CB 1.744 64.840 63.200 -0.173 0.000 1.118 54 S HN 0.694 nan 8.310 nan 0.000 0.461 55 E N 2.521 121.892 120.200 -1.382 0.000 2.373 55 E HA 0.290 4.640 4.350 0.000 0.000 0.267 55 E C 0.198 176.619 176.600 -0.299 0.000 1.032 55 E CA -0.187 55.682 56.400 -0.884 0.000 0.889 55 E CB 0.538 29.831 29.700 -0.679 0.000 0.984 55 E HN 0.660 nan 8.360 nan 0.000 0.425 56 L N 3.502 124.688 121.223 -0.061 0.000 2.435 56 L HA 0.246 4.587 4.340 0.000 0.000 0.195 56 L C 0.145 177.145 176.870 0.217 0.000 1.072 56 L CA 0.037 54.923 54.840 0.076 0.000 0.833 56 L CB 0.329 42.491 42.059 0.171 0.000 1.081 56 L HN 0.587 nan 8.230 nan 0.000 0.485 57 Y N -0.786 119.543 120.300 0.049 0.000 2.840 57 Y HA 0.142 4.692 4.550 -0.000 0.000 0.324 57 Y C 0.415 176.369 175.900 0.089 0.000 1.378 57 Y CA -1.071 57.070 58.100 0.069 0.000 1.077 57 Y CB 0.727 39.241 38.460 0.090 0.000 1.361 57 Y HN -0.091 nan 8.280 nan 0.000 0.459 58 D N 0.248 120.582 120.400 -0.112 0.000 2.204 58 D HA -0.201 4.439 4.640 0.000 0.000 0.189 58 D C 1.084 177.437 176.300 0.089 0.000 1.006 58 D CA 1.929 55.916 54.000 -0.022 0.000 0.855 58 D CB 0.120 40.929 40.800 0.016 0.000 0.946 58 D HN 0.363 nan 8.370 nan 0.000 0.448 59 R N -0.320 120.250 120.500 0.116 0.000 2.509 59 R HA 0.249 4.589 4.340 0.000 0.000 0.300 59 R C -0.436 175.958 176.300 0.157 0.000 0.985 59 R CA -0.024 56.111 56.100 0.059 0.000 1.092 59 R CB 1.396 31.590 30.300 -0.177 0.000 1.237 59 R HN 0.047 nan 8.270 nan 0.000 0.546 60 V N 0.121 120.173 119.914 0.229 0.000 2.540 60 V HA 0.682 4.802 4.120 0.000 0.000 0.302 60 V C 0.394 176.662 176.094 0.290 0.000 1.035 60 V CA -0.926 61.534 62.300 0.267 0.000 0.873 60 V CB 1.913 33.894 31.823 0.264 0.000 0.992 60 V HN 0.262 nan 8.190 nan 0.000 0.428 61 G N 2.315 111.336 108.800 0.368 0.000 2.685 61 G HA2 0.804 4.764 3.960 0.000 0.000 0.298 61 G HA3 0.804 4.764 3.960 0.000 0.000 0.298 61 G C -1.844 173.229 174.900 0.288 0.000 1.277 61 G CA -0.653 44.653 45.100 0.343 0.000 0.986 61 G HN 0.608 nan 8.290 nan 0.000 0.487 62 F N 0.212 120.050 119.950 -0.186 0.000 2.581 62 F HA 0.736 5.264 4.527 0.000 0.000 0.311 62 F C -0.440 175.098 175.800 -0.436 0.000 1.113 62 F CA -0.703 57.183 58.000 -0.190 0.000 0.935 62 F CB 2.041 40.978 39.000 -0.105 0.000 1.232 62 F HN 0.802 nan 8.300 nan 0.000 0.445 63 A N 3.917 126.205 122.820 -0.887 0.000 2.515 63 A HA 0.984 5.304 4.320 0.000 0.000 0.298 63 A C -1.779 175.219 177.584 -0.976 0.000 1.059 63 A CA -0.203 51.384 52.037 -0.750 0.000 0.698 63 A CB 1.474 20.260 19.000 -0.357 0.000 1.289 63 A HN 1.645 nan 8.150 nan 0.000 0.404 64 A N 0.159 122.475 122.820 -0.841 0.000 2.539 64 A HA 0.972 5.293 4.320 0.000 0.000 0.296 64 A C -0.406 176.750 177.584 -0.713 0.000 1.073 64 A CA 0.011 51.526 52.037 -0.871 0.000 0.700 64 A CB 1.444 19.778 19.000 -1.109 0.000 1.296 64 A HN 2.533 nan 8.150 nan 0.000 0.405 65 A N 0.000 122.592 122.820 -0.380 0.000 2.413 65 A HA 1.020 5.340 4.320 0.000 0.000 0.307 65 A C 0.455 178.111 177.584 0.120 0.000 1.087 65 A CA 0.240 52.206 52.037 -0.119 0.000 0.750 65 A CB 1.223 20.198 19.000 -0.042 0.000 1.296 65 A HN 2.893 nan 8.150 nan 0.000 0.423 66 G N 0.479 109.441 108.800 0.271 0.000 2.295 66 G HA2 0.019 3.979 3.960 0.000 0.000 0.195 66 G HA3 0.019 3.979 3.960 0.000 0.000 0.195 66 G C -0.387 174.704 174.900 0.319 0.000 1.269 66 G CA -0.202 45.065 45.100 0.279 0.000 1.170 66 G HN 0.866 nan 8.290 nan 0.000 0.511 67 K N 0.579 121.063 120.400 0.141 0.000 2.349 67 K HA 0.434 4.754 4.320 0.000 0.000 0.289 67 K C 1.237 177.620 176.600 -0.361 0.000 1.064 67 K CA -0.226 56.036 56.287 -0.042 0.000 0.947 67 K CB 0.298 32.736 32.500 -0.103 0.000 1.007 67 K HN 0.444 nan 8.250 nan 0.000 0.478 68 F N 5.375 124.977 119.950 -0.579 0.000 2.069 68 F HA -0.298 4.229 4.527 0.000 0.000 0.298 68 F C 1.680 176.941 175.800 -0.899 0.000 1.113 68 F CA 2.531 59.850 58.000 -1.135 0.000 1.214 68 F CB -0.281 38.427 39.000 -0.487 0.000 0.978 68 F HN 0.820 nan 8.300 nan 0.000 0.474 69 N N -0.529 117.902 118.700 -0.449 0.000 2.205 69 N HA -0.216 4.524 4.740 0.000 0.000 0.186 69 N C 1.473 176.678 175.510 -0.508 0.000 1.015 69 N CA 1.754 54.555 53.050 -0.414 0.000 0.862 69 N CB -0.610 37.783 38.487 -0.156 0.000 0.986 69 N HN 0.521 nan 8.380 nan 0.000 0.429 70 E N -0.213 119.643 120.200 -0.572 0.000 2.051 70 E HA -0.103 4.247 4.350 0.000 0.000 0.189 70 E C 1.589 178.022 176.600 -0.277 0.000 0.979 70 E CA 1.239 57.238 56.400 -0.668 0.000 0.803 70 E CB -0.235 28.848 29.700 -1.029 0.000 0.761 70 E HN 0.668 nan 8.360 nan 0.000 0.451 71 F N 1.045 120.899 119.950 -0.160 0.000 2.325 71 F HA 0.059 4.586 4.527 -0.000 0.000 0.299 71 F C 1.593 177.350 175.800 -0.072 0.000 1.090 71 F CA 0.913 58.911 58.000 -0.004 0.000 1.392 71 F CB -0.665 38.373 39.000 0.064 0.000 1.053 71 F HN -0.122 nan 8.300 nan 0.000 0.521 72 D N 0.584 120.768 120.400 -0.360 0.000 2.117 72 D HA -0.196 4.444 4.640 0.000 0.000 0.198 72 D C 1.979 178.168 176.300 -0.185 0.000 0.982 72 D CA 1.390 55.166 54.000 -0.372 0.000 0.828 72 D CB -0.290 39.963 40.800 -0.911 0.000 0.967 72 D HN 0.151 nan 8.370 nan 0.000 0.464 73 N N -0.018 118.601 118.700 -0.135 0.000 2.036 73 N HA -0.152 4.588 4.740 0.000 0.000 0.195 73 N C 2.026 177.587 175.510 0.084 0.000 1.037 73 N CA 0.907 53.962 53.050 0.008 0.000 0.855 73 N CB -0.325 38.229 38.487 0.112 0.000 1.033 73 N HN 0.319 nan 8.380 nan 0.000 0.423 74 L N 0.781 122.108 121.223 0.174 0.000 2.083 74 L HA -0.105 4.235 4.340 0.000 0.000 0.209 74 L C 2.691 179.653 176.870 0.153 0.000 1.083 74 L CA 0.834 55.832 54.840 0.264 0.000 0.752 74 L CB -0.357 41.889 42.059 0.312 0.000 0.899 74 L HN 0.178 nan 8.230 nan 0.000 0.433 75 R N 0.559 120.959 120.500 -0.166 0.000 2.083 75 R HA -0.180 4.160 4.340 0.000 0.000 0.237 75 R C 2.491 178.638 176.300 -0.254 0.000 1.137 75 R CA 1.648 57.373 56.100 -0.626 0.000 0.951 75 R CB -0.081 29.773 30.300 -0.744 0.000 0.851 75 R HN 0.289 nan 8.270 nan 0.000 0.434 76 R N -0.863 119.559 120.500 -0.130 0.000 2.092 76 R HA -0.053 4.287 4.340 0.000 0.000 0.231 76 R C 2.367 178.661 176.300 -0.010 0.000 1.119 76 R CA 1.191 57.252 56.100 -0.065 0.000 0.970 76 R CB -0.420 29.853 30.300 -0.044 0.000 0.864 76 R HN 0.384 nan 8.270 nan 0.000 0.440 77 G N 0.237 109.054 108.800 0.029 0.000 2.418 77 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 77 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 77 G C 1.478 176.399 174.900 0.035 0.000 1.158 77 G CA 0.809 45.940 45.100 0.050 0.000 0.771 77 G HN 0.449 nan 8.290 nan 0.000 0.545 78 G N 0.938 109.757 108.800 0.032 0.000 2.402 78 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 78 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 78 G C 1.767 176.700 174.900 0.055 0.000 1.162 78 G CA 0.723 45.800 45.100 -0.038 0.000 0.777 78 G HN 0.435 nan 8.290 nan 0.000 0.539 79 I N 0.211 120.798 120.570 0.029 0.000 2.226 79 I HA -0.180 3.990 4.170 0.000 0.000 0.245 79 I C 2.821 178.977 176.117 0.065 0.000 1.100 79 I CA 1.385 62.713 61.300 0.047 0.000 1.374 79 I CB -0.131 37.866 38.000 -0.006 0.000 1.057 79 I HN 0.193 nan 8.210 nan 0.000 0.413 80 Q N 1.025 120.855 119.800 0.051 0.000 2.061 80 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 80 Q C 2.092 178.127 176.000 0.058 0.000 0.984 80 Q CA 2.083 57.914 55.803 0.046 0.000 0.846 80 Q CB -0.596 28.167 28.738 0.041 0.000 0.902 80 Q HN 0.483 nan 8.270 nan 0.000 0.421 81 F N 0.202 120.114 119.950 -0.062 0.000 2.102 81 F HA -0.130 4.397 4.527 0.000 0.000 0.298 81 F C 1.954 177.700 175.800 -0.089 0.000 1.105 81 F CA 1.811 59.761 58.000 -0.083 0.000 1.239 81 F CB -0.716 38.198 39.000 -0.144 0.000 0.991 81 F HN 0.166 nan 8.300 nan 0.000 0.474 82 A N 0.044 122.880 122.820 0.027 0.000 1.877 82 A HA -0.199 4.121 4.320 0.000 0.000 0.216 82 A C 1.963 179.405 177.584 -0.236 0.000 1.186 82 A CA 2.030 53.956 52.037 -0.186 0.000 0.620 82 A CB -1.102 17.861 19.000 -0.061 0.000 0.822 82 A HN 0.456 nan 8.150 nan 0.000 0.443 83 D N -0.714 119.704 120.400 0.031 0.000 2.144 83 D HA -0.078 4.562 4.640 0.000 0.000 0.199 83 D C 2.023 178.354 176.300 0.052 0.000 0.984 83 D CA 1.744 55.836 54.000 0.154 0.000 0.834 83 D CB -0.602 40.275 40.800 0.128 0.000 0.955 83 D HN 0.399 nan 8.370 nan 0.000 0.465 84 T N 0.991 115.512 114.554 -0.055 0.000 2.708 84 T HA -0.104 4.246 4.350 0.000 0.000 0.266 84 T C 1.937 176.585 174.700 -0.086 0.000 1.037 84 T CA 0.792 62.854 62.100 -0.063 0.000 1.146 84 T CB 0.138 68.937 68.868 -0.116 0.000 0.865 84 T HN 0.003 nan 8.240 nan 0.000 0.435 85 R N 0.846 121.186 120.500 -0.266 0.000 2.073 85 R HA 0.009 4.349 4.340 0.000 0.000 0.234 85 R C 2.822 179.122 176.300 0.000 0.000 1.134 85 R CA 1.579 57.574 56.100 -0.176 0.000 0.952 85 R CB -1.458 28.580 30.300 -0.436 0.000 0.850 85 R HN 0.506 nan 8.270 nan 0.000 0.433 86 G N -0.322 108.437 108.800 -0.068 0.000 2.469 86 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 86 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 86 G C 1.463 176.454 174.900 0.152 0.000 1.136 86 G CA 0.854 46.007 45.100 0.088 0.000 0.759 86 G HN 0.392 nan 8.290 nan 0.000 0.562 87 Y N 1.672 121.980 120.300 0.013 0.000 2.286 87 Y HA 0.247 4.797 4.550 -0.000 0.000 0.293 87 Y C 2.813 178.661 175.900 -0.087 0.000 1.124 87 Y CA 1.001 59.091 58.100 -0.016 0.000 1.178 87 Y CB -0.200 38.246 38.460 -0.024 0.000 1.010 87 Y HN 0.225 nan 8.280 nan 0.000 0.536 88 A N -1.333 121.392 122.820 -0.158 0.000 2.016 88 A HA 0.009 4.329 4.320 0.000 0.000 0.217 88 A C 0.949 178.110 177.584 -0.705 0.000 1.162 88 A CA 1.223 52.991 52.037 -0.448 0.000 0.662 88 A CB -0.579 18.150 19.000 -0.451 0.000 0.812 88 A HN 0.548 nan 8.150 nan 0.000 0.450 89 Y N -1.509 118.718 120.300 -0.121 0.000 2.710 89 Y HA 0.503 5.054 4.550 0.000 0.000 0.117 89 Y C 0.335 176.187 175.900 -0.080 0.000 0.875 89 Y CA -0.154 57.888 58.100 -0.097 0.000 1.795 89 Y CB 0.039 38.450 38.460 -0.081 0.000 1.154 89 Y HN 0.226 nan 8.280 nan 0.000 0.308 90 D N -1.795 118.702 120.400 0.161 0.000 2.596 90 D HA 0.344 4.984 4.640 0.000 0.000 0.234 90 D C 0.305 176.686 176.300 0.134 0.000 1.181 90 D CA -0.526 53.532 54.000 0.097 0.000 0.856 90 D CB 1.438 42.277 40.800 0.065 0.000 1.498 90 D HN 0.138 nan 8.370 nan 0.000 0.446 91 R N 0.377 120.989 120.500 0.187 0.000 2.103 91 R HA -0.089 4.251 4.340 0.000 0.000 0.242 91 R C 1.538 178.012 176.300 0.290 0.000 1.142 91 R CA 0.863 57.170 56.100 0.345 0.000 0.960 91 R CB -0.148 30.344 30.300 0.319 0.000 0.858 91 R HN 0.277 nan 8.270 nan 0.000 0.439 92 R N 0.952 121.546 120.500 0.157 0.000 2.285 92 R HA -0.065 4.275 4.340 0.000 0.000 0.213 92 R C 0.849 177.191 176.300 0.071 0.000 1.068 92 R CA 0.893 57.040 56.100 0.077 0.000 1.004 92 R CB -0.215 30.054 30.300 -0.052 0.000 0.873 92 R HN 0.379 nan 8.270 nan 0.000 0.467 93 D N -0.128 120.306 120.400 0.056 0.000 2.350 93 D HA 0.005 4.645 4.640 0.000 0.000 0.213 93 D C 0.122 176.402 176.300 -0.034 0.000 1.031 93 D CA 0.224 54.221 54.000 -0.006 0.000 0.861 93 D CB 0.644 41.421 40.800 -0.037 0.000 0.926 93 D HN -0.102 nan 8.370 nan 0.000 0.520 94 V N 2.021 121.917 119.914 -0.031 0.000 2.461 94 V HA 0.227 4.347 4.120 0.000 0.000 0.275 94 V C 0.728 176.841 176.094 0.031 0.000 1.047 94 V CA -0.055 62.177 62.300 -0.114 0.000 0.955 94 V CB 1.180 32.704 31.823 -0.499 0.000 0.988 94 V HN 0.140 nan 8.190 nan 0.000 0.471 95 T N 1.221 115.796 114.554 0.035 0.000 2.906 95 T HA 0.566 4.916 4.350 0.000 0.000 0.295 95 T C 1.156 175.900 174.700 0.074 0.000 1.075 95 T CA 0.000 62.151 62.100 0.085 0.000 1.005 95 T CB 1.863 70.773 68.868 0.069 0.000 1.136 95 T HN 0.619 nan 8.240 nan 0.000 0.498 96 G N 0.368 109.242 108.800 0.123 0.000 2.418 96 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 96 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 96 G C 1.440 176.291 174.900 -0.082 0.000 1.158 96 G CA 0.646 45.829 45.100 0.139 0.000 0.771 96 G HN 0.832 nan 8.290 nan 0.000 0.545 97 R N -0.041 120.370 120.500 -0.149 0.000 2.083 97 R HA -0.138 4.202 4.340 0.000 0.000 0.237 97 R C 2.644 178.753 176.300 -0.318 0.000 1.137 97 R CA 2.010 57.836 56.100 -0.457 0.000 0.951 97 R CB -0.379 29.827 30.300 -0.157 0.000 0.851 97 R HN 0.491 nan 8.270 nan 0.000 0.434 98 Q N 0.185 119.897 119.800 -0.146 0.000 2.061 98 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 98 Q C 2.229 178.117 176.000 -0.187 0.000 0.984 98 Q CA 1.828 57.571 55.803 -0.100 0.000 0.846 98 Q CB -0.067 28.683 28.738 0.020 0.000 0.902 98 Q HN 0.350 nan 8.270 nan 0.000 0.421 99 L N -0.269 120.865 121.223 -0.149 0.000 2.056 99 L HA -0.170 4.170 4.340 0.000 0.000 0.207 99 L C 2.434 179.163 176.870 -0.235 0.000 1.078 99 L CA 1.231 55.925 54.840 -0.243 0.000 0.749 99 L CB -0.502 41.530 42.059 -0.044 0.000 0.901 99 L HN 0.268 nan 8.230 nan 0.000 0.433 100 A N -0.181 122.543 122.820 -0.160 0.000 1.908 100 A HA -0.271 4.049 4.320 0.000 0.000 0.218 100 A C 2.175 179.673 177.584 -0.144 0.000 1.181 100 A CA 2.054 54.026 52.037 -0.109 0.000 0.627 100 A CB -0.767 17.989 19.000 -0.406 0.000 0.818 100 A HN 0.484 nan 8.150 nan 0.000 0.445 101 N N 0.200 118.756 118.700 -0.241 0.000 2.069 101 N HA -0.141 4.599 4.740 0.000 0.000 0.191 101 N C 1.713 177.094 175.510 -0.215 0.000 1.031 101 N CA 1.791 54.722 53.050 -0.198 0.000 0.852 101 N CB -0.503 37.869 38.487 -0.192 0.000 1.018 101 N HN 0.209 nan 8.380 nan 0.000 0.423 102 V N 0.251 119.947 119.914 -0.363 0.000 2.548 102 V HA -0.174 3.946 4.120 0.000 0.000 0.249 102 V C 1.594 177.486 176.094 -0.335 0.000 1.055 102 V CA 1.286 63.294 62.300 -0.488 0.000 1.065 102 V CB -0.577 30.628 31.823 -1.028 0.000 0.681 102 V HN 0.251 nan 8.190 nan 0.000 0.462 103 Y N 0.665 120.850 120.300 -0.192 0.000 2.200 103 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 103 Y C 2.525 178.376 175.900 -0.081 0.000 1.137 103 Y CA 1.161 59.204 58.100 -0.094 0.000 1.163 103 Y CB -1.252 37.193 38.460 -0.026 0.000 0.988 103 Y HN 0.285 nan 8.280 nan 0.000 0.518 104 A N -0.087 122.769 122.820 0.060 0.000 1.883 104 A HA -0.327 3.993 4.320 0.000 0.000 0.217 104 A C 2.270 179.842 177.584 -0.021 0.000 1.186 104 A CA 2.147 54.183 52.037 -0.002 0.000 0.624 104 A CB -0.990 17.986 19.000 -0.039 0.000 0.822 104 A HN 0.558 nan 8.150 nan 0.000 0.444 105 Q N -0.968 118.802 119.800 -0.049 0.000 2.084 105 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 105 Q C 2.033 178.013 176.000 -0.033 0.000 0.978 105 Q CA 2.157 57.930 55.803 -0.050 0.000 0.844 105 Q CB -0.344 28.346 28.738 -0.080 0.000 0.898 105 Q HN 0.598 nan 8.270 nan 0.000 0.426 106 T N 1.509 116.043 114.554 -0.033 0.000 2.674 106 T HA -0.119 4.231 4.350 0.000 0.000 0.265 106 T C 1.840 176.536 174.700 -0.008 0.000 1.039 106 T CA 1.295 63.384 62.100 -0.018 0.000 1.150 106 T CB -0.232 68.641 68.868 0.009 0.000 0.864 106 T HN 0.238 nan 8.240 nan 0.000 0.427 107 L N 0.617 121.858 121.223 0.031 0.000 2.093 107 L HA 0.002 4.342 4.340 0.000 0.000 0.208 107 L C 2.943 179.851 176.870 0.063 0.000 1.085 107 L CA 1.155 56.018 54.840 0.038 0.000 0.755 107 L CB -0.839 41.257 42.059 0.063 0.000 0.904 107 L HN 0.376 nan 8.230 nan 0.000 0.435 108 G N -0.939 107.881 108.800 0.034 0.000 2.446 108 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 108 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 108 G C 1.561 176.520 174.900 0.098 0.000 1.168 108 G CA 1.324 46.459 45.100 0.059 0.000 0.771 108 G HN 0.269 nan 8.290 nan 0.000 0.551 109 T N 1.299 115.877 114.554 0.040 0.000 2.708 109 T HA -0.056 4.294 4.350 0.000 0.000 0.266 109 T C 2.401 177.111 174.700 0.017 0.000 1.037 109 T CA 1.050 63.163 62.100 0.022 0.000 1.146 109 T CB -0.184 68.678 68.868 -0.010 0.000 0.865 109 T HN 0.240 nan 8.240 nan 0.000 0.435 110 I N 0.306 120.865 120.570 -0.018 0.000 2.163 110 I HA -0.174 3.996 4.170 0.000 0.000 0.243 110 I C 2.122 178.263 176.117 0.040 0.000 1.085 110 I CA 1.421 62.676 61.300 -0.075 0.000 1.347 110 I CB -0.391 37.443 38.000 -0.277 0.000 1.044 110 I HN 0.154 nan 8.210 nan 0.000 0.408 111 F N 1.714 121.658 119.950 -0.009 0.000 2.161 111 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 111 F C 2.665 178.488 175.800 0.039 0.000 1.089 111 F CA 2.060 60.092 58.000 0.053 0.000 1.282 111 F CB -0.320 38.738 39.000 0.096 0.000 1.010 111 F HN 0.153 nan 8.300 nan 0.000 0.485 112 T N -4.038 110.554 114.554 0.064 0.000 3.037 112 T HA 0.124 4.474 4.350 0.000 0.000 0.252 112 T C 1.455 176.123 174.700 -0.053 0.000 1.073 112 T CA 0.831 62.917 62.100 -0.024 0.000 1.091 112 T CB -0.020 68.893 68.868 0.076 0.000 0.935 112 T HN 0.408 nan 8.240 nan 0.000 0.488 113 E N -0.039 120.140 120.200 -0.035 0.000 2.441 113 E HA 0.221 4.571 4.350 0.000 0.000 0.212 113 E C 0.553 177.132 176.600 -0.035 0.000 0.840 113 E CA -0.268 56.114 56.400 -0.031 0.000 1.143 113 E CB 0.482 30.172 29.700 -0.016 0.000 1.153 113 E HN 0.345 nan 8.360 nan 0.000 0.539 114 Q N 0.490 120.267 119.800 -0.039 0.000 2.492 114 Q HA 0.168 4.508 4.340 0.000 0.000 0.238 114 Q C 0.856 176.844 176.000 -0.021 0.000 1.045 114 Q CA 0.498 56.288 55.803 -0.021 0.000 0.934 114 Q CB 1.025 29.756 28.738 -0.011 0.000 1.276 114 Q HN 0.160 nan 8.270 nan 0.000 0.521 115 A N 2.693 125.514 122.820 0.002 0.000 1.930 115 A HA -0.060 4.260 4.320 0.000 0.000 0.217 115 A C 0.476 178.053 177.584 -0.012 0.000 1.175 115 A CA 1.449 53.482 52.037 -0.006 0.000 0.627 115 A CB -0.068 18.935 19.000 0.006 0.000 0.815 115 A HN 0.528 nan 8.150 nan 0.000 0.443 116 K N -0.265 120.146 120.400 0.018 0.000 2.422 116 K HA 0.480 4.800 4.320 0.000 0.000 0.251 116 K C -3.236 173.408 176.600 0.074 0.000 0.933 116 K CA -2.460 53.839 56.287 0.021 0.000 0.798 116 K CB 1.905 34.426 32.500 0.034 0.000 1.238 116 K HN -0.099 nan 8.250 nan 0.000 0.428 117 P HA -0.003 nan 4.420 nan 0.000 0.269 117 P C -1.065 176.429 177.300 0.322 0.000 1.215 117 P CA -0.119 63.077 63.100 0.159 0.000 0.780 117 P CB 0.184 31.966 31.700 0.136 0.000 0.898 118 Y N 0.863 121.249 120.300 0.142 0.000 2.402 118 Y HA 0.057 4.607 4.550 0.000 0.000 0.333 118 Y C 1.131 177.109 175.900 0.130 0.000 1.076 118 Y CA -0.199 57.974 58.100 0.121 0.000 1.299 118 Y CB -0.192 38.349 38.460 0.135 0.000 1.197 118 Y HN 0.391 nan 8.280 nan 0.000 0.517 119 E N 3.532 123.816 120.200 0.141 0.000 1.979 119 E HA 0.350 4.700 4.350 0.000 0.000 0.285 119 E C -0.712 175.975 176.600 0.145 0.000 1.188 119 E CA -0.357 56.100 56.400 0.095 0.000 1.214 119 E CB 0.037 29.753 29.700 0.026 0.000 1.210 119 E HN 0.373 nan 8.360 nan 0.000 0.477 120 V N -1.359 118.690 119.914 0.225 0.000 3.114 120 V HA 0.581 4.701 4.120 0.000 0.000 0.308 120 V C -0.921 175.283 176.094 0.183 0.000 1.168 120 V CA -1.023 61.413 62.300 0.227 0.000 1.015 120 V CB 2.459 34.451 31.823 0.281 0.000 1.050 120 V HN 0.315 nan 8.190 nan 0.000 0.433 121 E N 1.860 122.109 120.200 0.081 0.000 2.275 121 E HA 0.735 5.085 4.350 0.000 0.000 0.270 121 E C -1.744 174.775 176.600 -0.135 0.000 0.882 121 E CA -0.744 55.658 56.400 0.003 0.000 0.758 121 E CB 2.165 31.876 29.700 0.018 0.000 1.195 121 E HN 0.836 nan 8.360 nan 0.000 0.419 122 L N 2.537 123.652 121.223 -0.182 0.000 2.354 122 L HA 0.654 4.994 4.340 0.000 0.000 0.269 122 L C -0.722 175.991 176.870 -0.263 0.000 1.005 122 L CA -1.204 53.420 54.840 -0.360 0.000 0.819 122 L CB 1.971 43.752 42.059 -0.463 0.000 1.311 122 L HN 0.557 nan 8.230 nan 0.000 0.423 123 C N 2.787 121.888 119.300 -0.332 0.000 2.369 123 C HA 0.775 5.235 4.460 0.000 0.000 0.322 123 C C -0.314 174.661 174.990 -0.024 0.000 1.258 123 C CA -0.319 58.640 59.018 -0.099 0.000 1.487 123 C CB 1.060 28.804 27.740 0.007 0.000 2.165 123 C HN 0.570 nan 8.230 nan 0.000 0.483 124 V N 5.788 125.797 119.914 0.159 0.000 2.417 124 V HA 0.825 4.945 4.120 0.000 0.000 0.291 124 V C 0.482 176.790 176.094 0.357 0.000 1.024 124 V CA -0.061 62.415 62.300 0.293 0.000 0.861 124 V CB 1.348 33.374 31.823 0.337 0.000 0.985 124 V HN 1.149 nan 8.190 nan 0.000 0.436 125 A N 4.084 127.138 122.820 0.389 0.000 2.413 125 A HA 0.911 5.231 4.320 0.000 0.000 0.307 125 A C -0.727 177.031 177.584 0.291 0.000 1.087 125 A CA -0.623 51.603 52.037 0.314 0.000 0.750 125 A CB 1.811 20.985 19.000 0.291 0.000 1.296 125 A HN 0.822 nan 8.150 nan 0.000 0.423 126 E N 0.595 120.916 120.200 0.200 0.000 2.292 126 E HA 0.577 4.927 4.350 0.000 0.000 0.272 126 E C -1.123 175.529 176.600 0.087 0.000 0.881 126 E CA -0.704 55.794 56.400 0.163 0.000 0.754 126 E CB 2.112 31.919 29.700 0.178 0.000 1.201 126 E HN 0.848 nan 8.360 nan 0.000 0.425 127 V N 0.421 120.369 119.914 0.057 0.000 3.177 127 V HA 0.919 5.039 4.120 0.000 0.000 0.319 127 V C 0.237 176.315 176.094 -0.026 0.000 1.125 127 V CA -0.561 61.746 62.300 0.011 0.000 1.029 127 V CB 1.194 33.022 31.823 0.008 0.000 1.119 127 V HN 0.829 nan 8.190 nan 0.000 0.452 128 A N 0.624 123.434 122.820 -0.016 0.000 2.466 128 A HA 0.347 4.667 4.320 0.000 0.000 0.238 128 A C 0.396 177.971 177.584 -0.016 0.000 1.074 128 A CA -0.199 51.842 52.037 0.007 0.000 0.774 128 A CB -0.485 18.526 19.000 0.018 0.000 1.015 128 A HN 0.994 nan 8.150 nan 0.000 0.498 129 H N -0.439 118.677 119.070 0.077 0.000 2.679 129 H HA 0.043 4.599 4.556 0.000 0.000 0.369 129 H C -0.370 175.025 175.328 0.112 0.000 1.178 129 H CA 0.566 56.679 56.048 0.109 0.000 1.419 129 H CB 0.346 30.170 29.762 0.104 0.000 1.458 129 H HN 0.676 nan 8.280 nan 0.000 0.605 130 Y N 0.637 121.028 120.300 0.152 0.000 2.881 130 Y HA -0.017 4.533 4.550 0.000 0.000 0.335 130 Y C 1.347 177.294 175.900 0.078 0.000 1.263 130 Y CA 1.369 59.522 58.100 0.088 0.000 1.572 130 Y CB -0.131 38.375 38.460 0.076 0.000 1.237 130 Y HN 0.961 nan 8.280 nan 0.000 0.568 131 G N 3.772 112.241 108.800 -0.551 0.000 2.148 131 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 131 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 131 G C -0.033 174.778 174.900 -0.149 0.000 0.981 131 G CA 0.247 45.095 45.100 -0.420 0.000 0.670 131 G HN 0.632 nan 8.290 nan 0.000 0.528 132 E N 0.206 120.365 120.200 -0.069 0.000 2.222 132 E HA 0.591 4.941 4.350 0.000 0.000 0.267 132 E C -0.075 176.510 176.600 -0.024 0.000 0.963 132 E CA -0.212 56.181 56.400 -0.012 0.000 0.837 132 E CB 1.204 30.939 29.700 0.058 0.000 1.183 132 E HN 0.282 nan 8.360 nan 0.000 0.403 133 T N 0.192 114.738 114.554 -0.013 0.000 2.758 133 T HA 0.558 4.908 4.350 0.000 0.000 0.285 133 T C -0.389 174.312 174.700 0.001 0.000 0.981 133 T CA -0.919 61.171 62.100 -0.016 0.000 0.965 133 T CB 0.935 69.791 68.868 -0.020 0.000 0.927 133 T HN 0.384 nan 8.240 nan 0.000 0.448 134 K N 2.523 122.923 120.400 -0.000 0.000 2.575 134 K HA 0.239 4.559 4.320 0.000 0.000 0.255 134 K C -0.693 175.905 176.600 -0.004 0.000 0.953 134 K CA -0.665 55.628 56.287 0.009 0.000 0.840 134 K CB 1.850 34.371 32.500 0.035 0.000 1.303 134 K HN 0.563 nan 8.250 nan 0.000 0.438 135 R N 3.565 124.060 120.500 -0.008 0.000 2.583 135 R HA 0.055 4.395 4.340 0.000 0.000 0.274 135 R C -2.155 174.131 176.300 -0.023 0.000 0.998 135 R CA -1.070 55.019 56.100 -0.019 0.000 1.081 135 R CB 0.034 30.317 30.300 -0.027 0.000 0.940 135 R HN 0.387 nan 8.270 nan 0.000 0.413 136 P HA -0.045 nan 4.420 nan 0.000 0.268 136 P C -0.961 176.302 177.300 -0.062 0.000 1.208 136 P CA 0.388 63.470 63.100 -0.031 0.000 0.777 136 P CB 0.555 32.235 31.700 -0.033 0.000 0.875 137 E N 1.279 121.443 120.200 -0.059 0.000 2.187 137 E HA 0.483 4.833 4.350 0.000 0.000 0.268 137 E C -0.830 175.638 176.600 -0.221 0.000 0.896 137 E CA -0.636 55.656 56.400 -0.181 0.000 0.766 137 E CB 1.258 30.885 29.700 -0.122 0.000 1.142 137 E HN 0.303 nan 8.360 nan 0.000 0.408 138 L N 3.384 124.376 121.223 -0.386 0.000 2.356 138 L HA 0.495 4.835 4.340 0.000 0.000 0.277 138 L C -1.169 175.423 176.870 -0.465 0.000 0.996 138 L CA -0.893 53.784 54.840 -0.272 0.000 0.822 138 L CB 0.692 42.648 42.059 -0.172 0.000 1.256 138 L HN 0.504 nan 8.230 nan 0.000 0.413 139 Y N 2.050 122.355 120.300 0.009 0.000 2.429 139 Y HA 0.580 5.130 4.550 0.000 0.000 0.342 139 Y C -0.035 175.854 175.900 -0.018 0.000 1.004 139 Y CA -0.765 57.331 58.100 -0.007 0.000 1.075 139 Y CB 1.894 40.365 38.460 0.019 0.000 1.214 139 Y HN 0.430 nan 8.280 nan 0.000 0.455 140 R N 3.549 124.107 120.500 0.097 0.000 2.437 140 R HA 0.608 4.948 4.340 0.000 0.000 0.310 140 R C -2.052 174.253 176.300 0.009 0.000 0.955 140 R CA -0.725 55.387 56.100 0.019 0.000 0.851 140 R CB 0.786 31.070 30.300 -0.026 0.000 1.161 140 R HN 0.773 nan 8.270 nan 0.000 0.446 141 I N 3.578 124.135 120.570 -0.022 0.000 2.406 141 I HA 0.250 4.420 4.170 0.000 0.000 0.290 141 I C 0.711 176.782 176.117 -0.078 0.000 0.999 141 I CA -0.356 60.920 61.300 -0.041 0.000 1.124 141 I CB 2.022 40.018 38.000 -0.007 0.000 1.289 141 I HN 0.621 nan 8.210 nan 0.000 0.441 142 T N 1.287 115.762 114.554 -0.132 0.000 2.910 142 T HA 0.318 4.668 4.350 0.000 0.000 0.279 142 T C 1.147 175.717 174.700 -0.216 0.000 0.989 142 T CA -0.382 61.603 62.100 -0.192 0.000 0.968 142 T CB 0.559 69.213 68.868 -0.356 0.000 1.135 142 T HN 0.567 nan 8.240 nan 0.000 0.562 143 Y N 0.373 120.641 120.300 -0.053 0.000 2.403 143 Y HA 0.010 4.561 4.550 0.000 0.000 0.291 143 Y C 1.576 177.388 175.900 -0.147 0.000 1.143 143 Y CA 1.143 59.238 58.100 -0.009 0.000 1.257 143 Y CB -0.970 37.533 38.460 0.072 0.000 0.984 143 Y HN 0.647 nan 8.280 nan 0.000 0.550 144 D N -0.815 119.181 120.400 -0.674 0.000 2.349 144 D HA 0.193 4.833 4.640 0.000 0.000 0.214 144 D C 1.750 177.827 176.300 -0.371 0.000 1.063 144 D CA 0.432 53.939 54.000 -0.822 0.000 0.847 144 D CB 0.061 40.118 40.800 -1.238 0.000 0.933 144 D HN 0.514 nan 8.370 nan 0.000 0.513 145 G N -0.021 108.636 108.800 -0.239 0.000 2.176 145 G HA2 -0.261 3.699 3.960 0.000 0.000 0.232 145 G HA3 -0.261 3.699 3.960 0.000 0.000 0.232 145 G C 0.306 175.123 174.900 -0.138 0.000 0.986 145 G CA 0.132 45.156 45.100 -0.127 0.000 0.643 145 G HN 0.388 nan 8.290 nan 0.000 0.522 146 S N 0.070 115.645 115.700 -0.208 0.000 2.560 146 S HA 0.547 5.017 4.470 0.000 0.000 0.284 146 S C 0.212 174.743 174.600 -0.114 0.000 1.327 146 S CA 0.617 58.718 58.200 -0.165 0.000 1.055 146 S CB 1.580 64.653 63.200 -0.212 0.000 0.868 146 S HN 0.884 nan 8.310 nan 0.000 0.506 147 I N 1.255 121.782 120.570 -0.071 0.000 2.686 147 I HA 0.739 4.909 4.170 0.000 0.000 0.295 147 I C -1.166 174.949 176.117 -0.004 0.000 1.114 147 I CA -0.688 60.598 61.300 -0.024 0.000 1.038 147 I CB 1.645 39.639 38.000 -0.010 0.000 1.238 147 I HN 0.693 nan 8.210 nan 0.000 0.420 148 A N 4.639 127.475 122.820 0.028 0.000 2.488 148 A HA 0.597 4.917 4.320 0.000 0.000 0.298 148 A C -1.807 175.795 177.584 0.030 0.000 1.044 148 A CA -0.641 51.401 52.037 0.009 0.000 0.693 148 A CB 1.371 20.344 19.000 -0.045 0.000 1.272 148 A HN 0.750 nan 8.150 nan 0.000 0.402 149 D N 1.520 121.913 120.400 -0.011 0.000 2.177 149 D HA 0.548 5.188 4.640 0.000 0.000 0.247 149 D C -0.463 175.694 176.300 -0.239 0.000 1.063 149 D CA -0.234 53.645 54.000 -0.201 0.000 0.867 149 D CB 1.064 41.674 40.800 -0.317 0.000 1.168 149 D HN 0.251 nan 8.370 nan 0.000 0.445 150 E N 2.239 122.255 120.200 -0.306 0.000 2.195 150 E HA 0.269 4.619 4.350 0.000 0.000 0.271 150 E C -1.794 174.582 176.600 -0.374 0.000 0.923 150 E CA -2.013 54.192 56.400 -0.325 0.000 0.790 150 E CB 1.702 31.209 29.700 -0.322 0.000 1.155 150 E HN 0.308 nan 8.360 nan 0.000 0.402 151 P HA 0.053 nan 4.420 nan 0.000 0.217 151 P C 0.574 177.517 177.300 -0.595 0.000 1.154 151 P CA 1.285 64.034 63.100 -0.585 0.000 0.841 151 P CB 0.417 31.618 31.700 -0.832 0.000 0.790 152 H N -2.774 116.092 119.070 -0.341 0.000 2.521 152 H HA 0.320 4.876 4.556 0.000 0.000 0.267 152 H C 0.285 175.399 175.328 -0.357 0.000 0.963 152 H CA -0.120 55.693 56.048 -0.392 0.000 1.175 152 H CB 0.414 29.742 29.762 -0.722 0.000 1.450 152 H HN 0.094 nan 8.280 nan 0.000 0.472 153 F N -1.340 118.437 119.950 -0.289 0.000 2.713 153 F HA 0.663 5.190 4.527 0.000 0.000 0.311 153 F C -1.940 173.775 175.800 -0.142 0.000 1.141 153 F CA -1.489 56.384 58.000 -0.211 0.000 0.939 153 F CB 1.201 40.050 39.000 -0.252 0.000 1.325 153 F HN -0.308 nan 8.300 nan 0.000 0.453 154 V N 2.060 122.076 119.914 0.171 0.000 2.709 154 V HA 0.721 4.841 4.120 0.000 0.000 0.308 154 V C -1.064 175.121 176.094 0.151 0.000 1.062 154 V CA -0.801 61.553 62.300 0.091 0.000 0.901 154 V CB 1.907 33.742 31.823 0.019 0.000 1.003 154 V HN 0.812 nan 8.190 nan 0.000 0.425 155 V N 5.726 125.717 119.914 0.128 0.000 2.540 155 V HA 0.657 4.777 4.120 0.000 0.000 0.302 155 V C -0.290 175.831 176.094 0.045 0.000 1.035 155 V CA -0.409 61.946 62.300 0.091 0.000 0.873 155 V CB 1.795 33.680 31.823 0.104 0.000 0.992 155 V HN 0.879 nan 8.190 nan 0.000 0.428 156 M N 2.757 122.372 119.600 0.025 0.000 2.501 156 M HA 0.792 5.272 4.480 0.000 0.000 0.293 156 M C 0.135 176.442 176.300 0.012 0.000 1.192 156 M CA -0.371 54.934 55.300 0.008 0.000 0.886 156 M CB 2.487 35.069 32.600 -0.029 0.000 1.710 156 M HN 0.967 nan 8.290 nan 0.000 0.457 157 G N 0.872 109.687 108.800 0.026 0.000 2.722 157 G HA2 0.330 4.290 3.960 0.000 0.000 0.686 157 G HA3 0.330 4.290 3.960 0.000 0.000 0.686 157 G C 0.065 174.986 174.900 0.036 0.000 1.282 157 G CA -0.099 45.022 45.100 0.035 0.000 0.817 157 G HN 1.619 nan 8.290 nan 0.000 0.605 158 G N -0.009 108.815 108.800 0.040 0.000 2.578 158 G HA2 0.252 4.212 3.960 0.000 0.000 0.275 158 G HA3 0.252 4.212 3.960 0.000 0.000 0.275 158 G C 0.832 175.751 174.900 0.032 0.000 1.271 158 G CA 1.316 46.437 45.100 0.034 0.000 0.941 158 G HN 2.824 nan 8.290 nan 0.000 0.564 159 T N -2.204 112.365 114.554 0.026 0.000 2.782 159 T HA 0.523 4.873 4.350 0.000 0.000 0.298 159 T C 1.524 176.239 174.700 0.024 0.000 0.944 159 T CA 0.819 62.934 62.100 0.025 0.000 1.001 159 T CB 0.834 69.714 68.868 0.020 0.000 0.932 159 T HN 1.593 nan 8.240 nan 0.000 0.524 160 T N 0.324 114.896 114.554 0.030 0.000 3.043 160 T HA 0.037 4.387 4.350 0.000 0.000 0.263 160 T C 1.532 176.252 174.700 0.033 0.000 1.094 160 T CA 0.259 62.379 62.100 0.033 0.000 1.127 160 T CB -0.190 68.702 68.868 0.040 0.000 0.905 160 T HN 0.514 nan 8.240 nan 0.000 0.490 161 E N 2.595 122.813 120.200 0.030 0.000 2.033 161 E HA -0.048 4.302 4.350 0.000 0.000 0.199 161 E C -0.606 176.007 176.600 0.022 0.000 1.011 161 E CA 1.704 58.122 56.400 0.029 0.000 0.815 161 E CB -1.127 28.588 29.700 0.024 0.000 0.755 161 E HN 0.428 nan 8.360 nan 0.000 0.451 162 P HA -0.120 nan 4.420 nan 0.000 0.217 162 P C 1.147 178.443 177.300 -0.007 0.000 1.150 162 P CA 1.255 64.357 63.100 0.004 0.000 0.832 162 P CB -0.027 31.674 31.700 0.002 0.000 0.787 163 I N -0.602 119.964 120.570 -0.007 0.000 2.202 163 I HA -0.222 3.948 4.170 0.000 0.000 0.242 163 I C 2.379 178.465 176.117 -0.051 0.000 1.091 163 I CA 1.528 62.810 61.300 -0.029 0.000 1.368 163 I CB -1.009 36.981 38.000 -0.016 0.000 1.058 163 I HN -0.095 nan 8.210 nan 0.000 0.410 164 A N 1.174 123.998 122.820 0.006 0.000 1.902 164 A HA -0.200 4.120 4.320 0.000 0.000 0.217 164 A C 2.086 179.693 177.584 0.039 0.000 1.181 164 A CA 1.857 53.934 52.037 0.068 0.000 0.623 164 A CB -0.657 18.433 19.000 0.150 0.000 0.818 164 A HN 0.407 nan 8.150 nan 0.000 0.443 165 N N 0.595 119.310 118.700 0.026 0.000 2.084 165 N HA -0.119 4.621 4.740 0.000 0.000 0.190 165 N C 1.937 177.437 175.510 -0.017 0.000 1.030 165 N CA 1.663 54.726 53.050 0.021 0.000 0.849 165 N CB -0.703 37.794 38.487 0.017 0.000 1.012 165 N HN 0.453 nan 8.380 nan 0.000 0.423 166 A N 1.265 124.058 122.820 -0.046 0.000 1.908 166 A HA -0.124 4.196 4.320 0.000 0.000 0.218 166 A C 2.122 179.635 177.584 -0.118 0.000 1.181 166 A CA 1.113 53.110 52.037 -0.067 0.000 0.627 166 A CB -0.594 18.366 19.000 -0.067 0.000 0.818 166 A HN 0.126 nan 8.150 nan 0.000 0.445 167 L N -0.316 120.764 121.223 -0.237 0.000 2.027 167 L HA -0.099 4.241 4.340 0.000 0.000 0.206 167 L C 2.314 179.027 176.870 -0.262 0.000 1.074 167 L CA 2.237 56.799 54.840 -0.463 0.000 0.745 167 L CB -1.232 40.086 42.059 -1.235 0.000 0.898 167 L HN 0.465 nan 8.230 nan 0.000 0.433 168 K N -0.544 119.812 120.400 -0.073 0.000 2.218 168 K HA -0.261 4.059 4.320 0.000 0.000 0.205 168 K C 1.971 178.628 176.600 0.095 0.000 1.046 168 K CA 1.686 58.072 56.287 0.166 0.000 0.933 168 K CB 0.196 32.805 32.500 0.181 0.000 0.728 168 K HN 0.313 nan 8.250 nan 0.000 0.454 169 E N -0.417 119.800 120.200 0.028 0.000 2.057 169 E HA -0.060 4.290 4.350 0.000 0.000 0.190 169 E C 1.466 178.073 176.600 0.012 0.000 0.969 169 E CA 1.415 57.826 56.400 0.019 0.000 0.812 169 E CB 0.107 29.806 29.700 -0.002 0.000 0.777 169 E HN 0.227 nan 8.360 nan 0.000 0.455 170 S N -0.878 114.816 115.700 -0.009 0.000 2.556 170 S HA 0.066 4.536 4.470 0.000 0.000 0.216 170 S C 0.317 174.908 174.600 -0.014 0.000 0.970 170 S CA -0.636 57.551 58.200 -0.021 0.000 0.912 170 S CB -0.479 62.695 63.200 -0.043 0.000 0.790 170 S HN 0.350 nan 8.310 nan 0.000 0.504 171 Y N 2.897 123.137 120.300 -0.100 0.000 2.620 171 Y HA 0.412 4.962 4.550 -0.000 0.000 0.330 171 Y C 0.003 175.866 175.900 -0.062 0.000 1.186 171 Y CA -0.251 57.799 58.100 -0.083 0.000 1.467 171 Y CB 0.180 38.616 38.460 -0.039 0.000 1.262 171 Y HN 0.325 nan 8.280 nan 0.000 0.550 172 A N 6.015 128.261 122.820 -0.957 0.000 2.353 172 A HA 0.297 4.617 4.320 0.000 0.000 0.299 172 A C 0.577 177.550 177.584 -1.018 0.000 1.089 172 A CA -0.326 51.266 52.037 -0.741 0.000 0.736 172 A CB 0.652 19.443 19.000 -0.349 0.000 1.195 172 A HN 0.920 nan 8.150 nan 0.000 0.447 173 E N 1.976 121.758 120.200 -0.697 0.000 2.106 173 E HA -0.165 4.185 4.350 0.000 0.000 0.192 173 E C 0.180 176.724 176.600 -0.093 0.000 0.984 173 E CA 1.233 57.491 56.400 -0.236 0.000 0.806 173 E CB -0.116 29.652 29.700 0.114 0.000 0.750 173 E HN 0.592 nan 8.360 nan 0.000 0.458 174 N N 1.194 119.830 118.700 -0.106 0.000 2.314 174 N HA 0.174 4.914 4.740 0.000 0.000 0.200 174 N C -0.176 175.312 175.510 -0.036 0.000 1.135 174 N CA 0.456 53.474 53.050 -0.052 0.000 0.835 174 N CB 0.683 39.143 38.487 -0.044 0.000 0.989 174 N HN 0.206 nan 8.380 nan 0.000 0.478 175 A N 1.178 123.962 122.820 -0.060 0.000 2.466 175 A HA 0.279 4.599 4.320 0.000 0.000 0.238 175 A C 1.000 178.633 177.584 0.082 0.000 1.074 175 A CA -0.311 51.708 52.037 -0.030 0.000 0.774 175 A CB 0.247 19.190 19.000 -0.094 0.000 1.015 175 A HN 0.322 nan 8.150 nan 0.000 0.498 176 S N 1.195 116.926 115.700 0.052 0.000 2.608 176 S HA 0.234 4.704 4.470 0.000 0.000 0.261 176 S C 1.067 175.690 174.600 0.039 0.000 1.314 176 S CA 0.047 58.303 58.200 0.094 0.000 0.992 176 S CB 0.413 63.633 63.200 0.034 0.000 0.935 176 S HN 1.187 nan 8.310 nan 0.000 0.564 177 L N 1.309 122.535 121.223 0.004 0.000 2.079 177 L HA -0.032 4.308 4.340 0.000 0.000 0.210 177 L C 2.416 179.160 176.870 -0.210 0.000 1.081 177 L CA 2.315 56.978 54.840 -0.294 0.000 0.752 177 L CB -1.681 40.268 42.059 -0.184 0.000 0.896 177 L HN 0.961 nan 8.230 nan 0.000 0.433 178 T N -0.789 113.704 114.554 -0.102 0.000 2.737 178 T HA -0.136 4.214 4.350 0.000 0.000 0.265 178 T C 1.503 176.153 174.700 -0.085 0.000 1.038 178 T CA 1.439 63.489 62.100 -0.083 0.000 1.144 178 T CB -0.357 68.482 68.868 -0.049 0.000 0.866 178 T HN 0.337 nan 8.240 nan 0.000 0.434 179 D N 1.354 121.711 120.400 -0.073 0.000 2.117 179 D HA 0.015 4.655 4.640 0.000 0.000 0.197 179 D C 2.348 178.593 176.300 -0.091 0.000 0.987 179 D CA 1.207 55.164 54.000 -0.072 0.000 0.829 179 D CB -0.507 40.255 40.800 -0.062 0.000 0.961 179 D HN 0.386 nan 8.370 nan 0.000 0.460 180 A N 0.541 123.291 122.820 -0.117 0.000 1.902 180 A HA -0.137 4.183 4.320 0.000 0.000 0.217 180 A C 2.136 179.642 177.584 -0.130 0.000 1.181 180 A CA 1.046 53.006 52.037 -0.130 0.000 0.623 180 A CB -0.729 18.151 19.000 -0.199 0.000 0.818 180 A HN 0.258 nan 8.150 nan 0.000 0.443 181 L N -0.115 121.015 121.223 -0.155 0.000 2.046 181 L HA -0.140 4.200 4.340 0.000 0.000 0.208 181 L C 2.451 179.273 176.870 -0.080 0.000 1.077 181 L CA 1.818 56.587 54.840 -0.119 0.000 0.747 181 L CB -0.494 41.493 42.059 -0.120 0.000 0.896 181 L HN 0.284 nan 8.230 nan 0.000 0.432 182 R N -0.134 120.322 120.500 -0.074 0.000 2.081 182 R HA -0.087 4.253 4.340 0.000 0.000 0.235 182 R C 2.316 178.582 176.300 -0.057 0.000 1.131 182 R CA 1.853 57.918 56.100 -0.057 0.000 0.960 182 R CB -0.973 29.296 30.300 -0.053 0.000 0.856 182 R HN 0.447 nan 8.270 nan 0.000 0.436 183 I N 1.021 121.552 120.570 -0.065 0.000 2.226 183 I HA -0.247 3.923 4.170 0.000 0.000 0.245 183 I C 2.607 178.684 176.117 -0.067 0.000 1.100 183 I CA 1.351 62.612 61.300 -0.065 0.000 1.374 183 I CB -0.437 37.522 38.000 -0.068 0.000 1.057 183 I HN 0.118 nan 8.210 nan 0.000 0.413 184 A N 0.362 123.144 122.820 -0.063 0.000 1.873 184 A HA -0.127 4.193 4.320 0.000 0.000 0.215 184 A C 2.406 179.961 177.584 -0.048 0.000 1.186 184 A CA 1.491 53.492 52.037 -0.059 0.000 0.616 184 A CB -0.942 18.029 19.000 -0.048 0.000 0.823 184 A HN 0.212 nan 8.150 nan 0.000 0.442 185 V N 0.016 119.905 119.914 -0.042 0.000 2.407 185 V HA -0.258 3.862 4.120 0.000 0.000 0.248 185 V C 3.026 179.101 176.094 -0.032 0.000 1.055 185 V CA 1.945 64.227 62.300 -0.031 0.000 1.049 185 V CB -1.220 30.585 31.823 -0.030 0.000 0.662 185 V HN 0.622 nan 8.190 nan 0.000 0.455 186 A N 0.084 122.880 122.820 -0.039 0.000 1.855 186 A HA -0.099 4.221 4.320 0.000 0.000 0.215 186 A C 2.466 180.025 177.584 -0.041 0.000 1.191 186 A CA 2.005 54.019 52.037 -0.037 0.000 0.613 186 A CB -0.932 18.044 19.000 -0.040 0.000 0.829 186 A HN 0.569 nan 8.150 nan 0.000 0.442 187 A N -0.842 121.943 122.820 -0.057 0.000 1.948 187 A HA -0.107 4.213 4.320 0.000 0.000 0.220 187 A C 2.063 179.618 177.584 -0.047 0.000 1.177 187 A CA 1.865 53.861 52.037 -0.069 0.000 0.636 187 A CB -0.553 18.378 19.000 -0.115 0.000 0.815 187 A HN 0.452 nan 8.150 nan 0.000 0.449 188 L N -0.231 120.970 121.223 -0.037 0.000 2.093 188 L HA -0.093 4.247 4.340 0.000 0.000 0.208 188 L C 2.547 179.409 176.870 -0.014 0.000 1.085 188 L CA 1.579 56.407 54.840 -0.021 0.000 0.755 188 L CB -0.718 41.332 42.059 -0.013 0.000 0.904 188 L HN 0.365 nan 8.230 nan 0.000 0.435 189 R N -0.349 120.141 120.500 -0.017 0.000 2.083 189 R HA -0.078 4.262 4.340 0.000 0.000 0.237 189 R C 1.328 177.622 176.300 -0.010 0.000 1.137 189 R CA 0.848 56.941 56.100 -0.012 0.000 0.951 189 R CB -0.817 29.474 30.300 -0.014 0.000 0.851 189 R HN 0.408 nan 8.270 nan 0.000 0.434 204 G N 0.873 109.672 108.800 -0.002 0.000 2.705 204 G HA2 0.502 4.462 3.960 0.000 0.000 0.299 204 G HA3 0.502 4.462 3.960 0.000 0.000 0.299 204 G C 0.943 175.844 174.900 0.000 0.000 1.315 204 G CA -0.394 44.704 45.100 -0.002 0.000 1.045 204 G HN 0.176 nan 8.290 nan 0.000 0.517 205 V N 0.769 120.683 119.914 -0.000 0.000 2.453 205 V HA -0.223 3.897 4.120 0.000 0.000 0.252 205 V C 3.125 179.223 176.094 0.007 0.000 1.068 205 V CA 2.578 64.880 62.300 0.003 0.000 1.070 205 V CB -0.793 31.031 31.823 0.002 0.000 0.664 205 V HN 0.790 nan 8.190 nan 0.000 0.461 206 A N 0.019 122.842 122.820 0.005 0.000 2.119 206 A HA -0.044 4.276 4.320 0.000 0.000 0.216 206 A C 2.134 179.724 177.584 0.008 0.000 1.152 206 A CA 1.454 53.495 52.037 0.006 0.000 0.708 206 A CB -0.238 18.765 19.000 0.004 0.000 0.805 206 A HN 0.695 nan 8.150 nan 0.000 0.460 207 S N -1.623 114.083 115.700 0.009 0.000 2.730 207 S HA 0.566 5.037 4.470 0.000 0.000 0.244 207 S C -0.071 174.539 174.600 0.017 0.000 1.022 207 S CA -0.479 57.728 58.200 0.012 0.000 1.014 207 S CB -0.230 62.976 63.200 0.009 0.000 0.963 207 S HN 0.226 nan 8.310 nan 0.000 0.540 208 L N 1.580 122.814 121.223 0.018 0.000 2.362 208 L HA 0.602 4.942 4.340 0.000 0.000 0.271 208 L C -0.465 176.425 176.870 0.033 0.000 1.002 208 L CA -0.482 54.372 54.840 0.023 0.000 0.818 208 L CB 2.293 44.361 42.059 0.015 0.000 1.298 208 L HN 0.252 nan 8.230 nan 0.000 0.420 209 E N 2.400 122.627 120.200 0.047 0.000 2.145 209 E HA 0.575 4.925 4.350 0.000 0.000 0.270 209 E C -1.776 174.865 176.600 0.069 0.000 0.906 209 E CA -0.542 55.895 56.400 0.062 0.000 0.761 209 E CB 1.961 31.709 29.700 0.081 0.000 1.116 209 E HN 0.308 nan 8.360 nan 0.000 0.408 210 V N 2.721 122.669 119.914 0.058 0.000 2.656 210 V HA 0.881 5.001 4.120 0.000 0.000 0.307 210 V C -0.543 175.571 176.094 0.033 0.000 1.051 210 V CA -0.465 61.866 62.300 0.052 0.000 0.893 210 V CB 1.524 33.355 31.823 0.013 0.000 0.999 210 V HN 0.847 nan 8.190 nan 0.000 0.426 211 A N 3.349 126.203 122.820 0.056 0.000 2.610 211 A HA 0.967 5.287 4.320 0.000 0.000 0.291 211 A C -1.133 176.468 177.584 0.029 0.000 1.086 211 A CA -0.333 51.657 52.037 -0.079 0.000 0.677 211 A CB 2.138 20.989 19.000 -0.249 0.000 1.278 211 A HN 1.725 nan 8.150 nan 0.000 0.414 212 V N -1.471 118.384 119.914 -0.098 0.000 3.040 212 V HA 0.794 4.915 4.120 0.000 0.000 0.312 212 V C -0.790 175.358 176.094 0.091 0.000 1.115 212 V CA -0.908 61.432 62.300 0.067 0.000 0.998 212 V CB 1.707 33.592 31.823 0.103 0.000 1.042 212 V HN 0.800 nan 8.190 nan 0.000 0.433 213 L N 2.712 124.064 121.223 0.215 0.000 2.270 213 L HA 0.456 4.796 4.340 0.000 0.000 0.286 213 L C -0.381 176.570 176.870 0.134 0.000 1.059 213 L CA -0.082 54.890 54.840 0.219 0.000 0.839 213 L CB 0.735 42.949 42.059 0.258 0.000 1.221 213 L HN 0.766 nan 8.230 nan 0.000 0.431 214 D N 2.864 123.333 120.400 0.114 0.000 2.411 214 D HA 0.233 4.873 4.640 0.000 0.000 0.225 214 D C 0.905 177.247 176.300 0.070 0.000 1.156 214 D CA -0.216 53.836 54.000 0.087 0.000 0.874 214 D CB 1.889 42.744 40.800 0.091 0.000 1.034 214 D HN 0.538 nan 8.370 nan 0.000 0.502 215 A N 4.353 127.186 122.820 0.021 0.000 2.172 215 A HA -0.171 4.149 4.320 0.000 0.000 0.216 215 A C 1.874 179.517 177.584 0.099 0.000 1.154 215 A CA 0.606 52.663 52.037 0.033 0.000 0.701 215 A CB -0.271 18.710 19.000 -0.032 0.000 0.789 215 A HN 0.544 nan 8.150 nan 0.000 0.465 216 N N 0.077 118.843 118.700 0.110 0.000 2.463 216 N HA -0.028 4.712 4.740 0.000 0.000 0.181 216 N C 0.209 175.894 175.510 0.291 0.000 1.078 216 N CA 0.162 53.328 53.050 0.194 0.000 0.902 216 N CB -0.114 38.446 38.487 0.122 0.000 0.970 216 N HN 0.252 nan 8.380 nan 0.000 0.451 217 R N 0.906 121.515 120.500 0.182 0.000 2.543 217 R HA 0.118 4.458 4.340 0.000 0.000 0.277 217 R C -1.459 174.872 176.300 0.052 0.000 1.074 217 R CA -1.434 54.720 56.100 0.091 0.000 1.076 217 R CB -0.243 30.100 30.300 0.071 0.000 0.993 217 R HN 0.096 nan 8.270 nan 0.000 0.459 218 P HA -0.084 nan 4.420 nan 0.000 0.214 218 P C 0.941 178.204 177.300 -0.061 0.000 1.162 218 P CA 1.409 64.284 63.100 -0.374 0.000 0.879 218 P CB 0.354 31.835 31.700 -0.365 0.000 0.786 219 R N -1.844 118.646 120.500 -0.016 0.000 2.502 219 R HA 0.234 4.574 4.340 0.000 0.000 0.174 219 R C 0.332 176.660 176.300 0.046 0.000 1.201 219 R CA -0.116 56.007 56.100 0.038 0.000 1.151 219 R CB 0.451 30.759 30.300 0.013 0.000 1.202 219 R HN -0.129 nan 8.270 nan 0.000 0.509 220 R N 1.066 121.585 120.500 0.032 0.000 2.248 220 R HA 0.237 4.577 4.340 0.000 0.000 0.337 220 R C 0.317 176.679 176.300 0.104 0.000 1.085 220 R CA 0.171 56.306 56.100 0.059 0.000 0.934 220 R CB 1.452 31.782 30.300 0.050 0.000 1.034 220 R HN 0.372 nan 8.270 nan 0.000 0.465 221 A N 4.319 127.219 122.820 0.135 0.000 2.067 221 A HA -0.056 4.264 4.320 0.000 0.000 0.217 221 A C 0.524 178.226 177.584 0.196 0.000 1.156 221 A CA 0.244 52.369 52.037 0.148 0.000 0.683 221 A CB 0.014 19.096 19.000 0.137 0.000 0.808 221 A HN 0.632 nan 8.150 nan 0.000 0.455 222 F N 2.108 122.120 119.950 0.103 0.000 2.467 222 F HA 0.437 4.964 4.527 -0.000 0.000 0.362 222 F C 0.674 176.536 175.800 0.104 0.000 1.090 222 F CA -0.350 57.727 58.000 0.129 0.000 1.202 222 F CB 0.514 39.586 39.000 0.120 0.000 1.113 222 F HN 0.323 nan 8.300 nan 0.000 0.541 223 R N 5.626 125.855 120.500 -0.452 0.000 2.548 223 R HA 0.526 4.866 4.340 0.000 0.000 0.280 223 R C -1.429 174.610 176.300 -0.435 0.000 1.061 223 R CA -1.084 54.838 56.100 -0.298 0.000 0.915 223 R CB 1.358 31.610 30.300 -0.079 0.000 1.210 223 R HN 0.605 nan 8.270 nan 0.000 0.442 224 R N 2.407 122.754 120.500 -0.254 0.000 2.490 224 R HA 0.410 4.750 4.340 0.000 0.000 0.278 224 R C -0.216 176.040 176.300 -0.074 0.000 1.069 224 R CA -0.409 55.601 56.100 -0.150 0.000 1.080 224 R CB 0.936 31.235 30.300 -0.002 0.000 1.030 224 R HN 0.521 nan 8.270 nan 0.000 0.491 225 I N 2.317 122.856 120.570 -0.052 0.000 2.382 225 I HA 0.219 4.389 4.170 0.000 0.000 0.285 225 I C 0.104 176.216 176.117 -0.009 0.000 1.007 225 I CA -0.399 60.883 61.300 -0.030 0.000 1.142 225 I CB 1.635 39.612 38.000 -0.039 0.000 1.289 225 I HN 0.706 nan 8.210 nan 0.000 0.453 226 T N 1.381 115.934 114.554 -0.001 0.000 2.887 226 T HA 0.808 5.158 4.350 0.000 0.000 0.292 226 T C 0.588 175.291 174.700 0.005 0.000 1.087 226 T CA -0.051 62.054 62.100 0.008 0.000 1.009 226 T CB 1.869 70.749 68.868 0.018 0.000 1.203 226 T HN 0.888 nan 8.240 nan 0.000 0.518 227 G N 1.911 110.716 108.800 0.007 0.000 2.634 227 G HA2 -0.376 3.584 3.960 0.000 0.000 0.309 227 G HA3 -0.376 3.584 3.960 0.000 0.000 0.309 227 G C 1.349 176.250 174.900 0.001 0.000 1.265 227 G CA 2.212 47.315 45.100 0.005 0.000 0.998 227 G HN 2.039 nan 8.290 nan 0.000 0.551 228 S N 0.425 116.126 115.700 0.002 0.000 2.359 228 S HA 0.040 4.510 4.470 0.000 0.000 0.224 228 S C 2.747 177.345 174.600 -0.003 0.000 1.035 228 S CA 2.918 61.118 58.200 -0.001 0.000 1.018 228 S CB -0.962 62.239 63.200 0.001 0.000 0.876 228 S HN 2.077 nan 8.310 nan 0.000 0.448 229 A N 1.991 124.809 122.820 -0.003 0.000 1.908 229 A HA 0.006 4.326 4.320 0.000 0.000 0.218 229 A C 2.267 179.844 177.584 -0.011 0.000 1.181 229 A CA 1.729 53.762 52.037 -0.006 0.000 0.627 229 A CB -0.945 18.052 19.000 -0.005 0.000 0.818 229 A HN 0.517 nan 8.150 nan 0.000 0.445 230 L N -0.381 120.836 121.223 -0.011 0.000 2.046 230 L HA -0.168 4.172 4.340 0.000 0.000 0.208 230 L C 2.466 179.327 176.870 -0.015 0.000 1.077 230 L CA 2.734 57.565 54.840 -0.015 0.000 0.747 230 L CB -0.978 41.075 42.059 -0.009 0.000 0.896 230 L HN 0.531 nan 8.230 nan 0.000 0.432 231 Q N -0.365 119.429 119.800 -0.010 0.000 2.096 231 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 231 Q C 2.178 178.171 176.000 -0.013 0.000 0.982 231 Q CA 2.320 58.117 55.803 -0.010 0.000 0.850 231 Q CB -0.418 28.316 28.738 -0.006 0.000 0.901 231 Q HN 0.628 nan 8.270 nan 0.000 0.422 232 A N -0.095 122.718 122.820 -0.012 0.000 1.892 232 A HA -0.213 4.107 4.320 0.000 0.000 0.218 232 A C 1.938 179.511 177.584 -0.018 0.000 1.188 232 A CA 1.701 53.730 52.037 -0.013 0.000 0.631 232 A CB -0.876 18.117 19.000 -0.011 0.000 0.822 232 A HN 0.430 nan 8.150 nan 0.000 0.447 233 L N -0.731 120.477 121.223 -0.024 0.000 1.994 233 L HA -0.056 4.284 4.340 0.000 0.000 0.208 233 L C 1.270 178.119 176.870 -0.034 0.000 1.071 233 L CA 0.894 55.714 54.840 -0.034 0.000 0.745 233 L CB -1.220 40.812 42.059 -0.046 0.000 0.892 233 L HN 0.268 nan 8.230 nan 0.000 0.431 234 L N 0.000 121.205 121.223 -0.030 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502