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 3h6f_1_Q DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAGXXXXX XXXXXXLGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.115 176.117 -0.003 0.000 1.063 7 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 7 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 8 S N 0.466 116.166 115.700 -0.001 0.000 2.632 8 S HA 0.594 5.064 4.470 -0.000 0.000 0.289 8 S C -2.545 172.056 174.600 0.002 0.000 1.115 8 S CA -1.449 56.752 58.200 0.001 0.000 0.889 8 S CB 2.134 65.337 63.200 0.005 0.000 1.116 8 S HN 0.370 nan 8.310 nan 0.000 0.486 9 P HA -0.107 nan 4.420 nan 0.000 0.219 9 P C 0.985 178.295 177.300 0.016 0.000 1.144 9 P CA 1.192 64.296 63.100 0.007 0.000 0.806 9 P CB 0.195 31.900 31.700 0.009 0.000 0.771 10 E N -1.226 118.986 120.200 0.019 0.000 2.364 10 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 10 E C 1.889 178.506 176.600 0.030 0.000 0.990 10 E CA 0.171 56.589 56.400 0.030 0.000 0.886 10 E CB 0.146 29.863 29.700 0.027 0.000 0.866 10 E HN 0.034 nan 8.360 nan 0.000 0.493 11 Q N 0.488 120.299 119.800 0.018 0.000 2.137 11 Q HA 0.017 4.357 4.340 -0.000 0.000 0.198 11 Q C 1.781 177.787 176.000 0.009 0.000 0.960 11 Q CA 1.577 57.389 55.803 0.015 0.000 0.847 11 Q CB -0.127 28.616 28.738 0.008 0.000 0.915 11 Q HN 0.262 nan 8.270 nan 0.000 0.448 12 A N 0.036 122.855 122.820 -0.002 0.000 1.898 12 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 12 A C 2.038 179.604 177.584 -0.030 0.000 1.181 12 A CA 1.488 53.509 52.037 -0.026 0.000 0.620 12 A CB -0.489 18.488 19.000 -0.039 0.000 0.819 12 A HN 0.413 nan 8.150 nan 0.000 0.442 13 M N -1.100 118.508 119.600 0.015 0.000 2.159 13 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 13 M C 2.278 178.665 176.300 0.144 0.000 1.063 13 M CA 1.365 56.718 55.300 0.088 0.000 1.110 13 M CB -0.780 31.898 32.600 0.129 0.000 1.374 13 M HN 0.454 nan 8.290 nan 0.000 0.411 14 R N -0.159 120.396 120.500 0.092 0.000 2.093 14 R HA -0.073 4.267 4.340 -0.000 0.000 0.224 14 R C 1.890 178.233 176.300 0.071 0.000 1.101 14 R CA 0.946 57.102 56.100 0.093 0.000 0.979 14 R CB 0.116 30.453 30.300 0.062 0.000 0.877 14 R HN 0.441 nan 8.270 nan 0.000 0.441 15 E N -0.263 119.958 120.200 0.035 0.000 2.152 15 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 15 E C 2.060 178.661 176.600 0.000 0.000 0.983 15 E CA 0.774 57.181 56.400 0.012 0.000 0.818 15 E CB 0.134 29.831 29.700 -0.006 0.000 0.758 15 E HN 0.239 nan 8.360 nan 0.000 0.467 16 R N 0.182 120.672 120.500 -0.017 0.000 2.073 16 R HA -0.028 4.311 4.340 -0.000 0.000 0.229 16 R C 2.567 178.923 176.300 0.093 0.000 1.120 16 R CA 1.045 57.106 56.100 -0.064 0.000 0.967 16 R CB -0.235 29.861 30.300 -0.340 0.000 0.862 16 R HN -0.029 nan 8.270 nan 0.000 0.436 17 S N 0.416 116.264 115.700 0.247 0.000 2.399 17 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 17 S C 1.717 176.341 174.600 0.040 0.000 1.022 17 S CA 1.324 59.708 58.200 0.307 0.000 0.983 17 S CB 0.018 63.449 63.200 0.384 0.000 0.803 17 S HN 0.186 nan 8.310 nan 0.000 0.480 18 E N 1.005 121.227 120.200 0.036 0.000 2.076 18 E HA 0.085 4.435 4.350 -0.000 0.000 0.190 18 E C 1.919 178.494 176.600 -0.042 0.000 0.979 18 E CA 0.603 57.001 56.400 -0.003 0.000 0.807 18 E CB -0.396 29.313 29.700 0.014 0.000 0.761 18 E HN 0.499 nan 8.360 nan 0.000 0.454 19 L N -0.369 120.831 121.223 -0.039 0.000 2.046 19 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 19 L C 2.101 178.923 176.870 -0.079 0.000 1.077 19 L CA 1.543 56.356 54.840 -0.044 0.000 0.747 19 L CB -0.251 41.790 42.059 -0.030 0.000 0.896 19 L HN 0.230 nan 8.230 nan 0.000 0.432 20 A N -0.513 122.212 122.820 -0.157 0.000 1.872 20 A HA -0.205 4.114 4.320 -0.000 0.000 0.214 20 A C 2.402 179.796 177.584 -0.316 0.000 1.187 20 A CA 1.335 53.203 52.037 -0.282 0.000 0.614 20 A CB -0.561 18.099 19.000 -0.567 0.000 0.826 20 A HN 0.401 nan 8.150 nan 0.000 0.442 21 R N -0.010 120.284 120.500 -0.343 0.000 2.096 21 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 21 R C 1.942 178.204 176.300 -0.063 0.000 1.127 21 R CA 1.702 57.704 56.100 -0.163 0.000 0.968 21 R CB -0.184 30.073 30.300 -0.071 0.000 0.861 21 R HN 0.498 nan 8.270 nan 0.000 0.440 22 K N -1.118 119.248 120.400 -0.057 0.000 2.155 22 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 22 K C 1.960 178.551 176.600 -0.015 0.000 1.052 22 K CA 1.132 57.404 56.287 -0.024 0.000 0.948 22 K CB -0.079 32.410 32.500 -0.019 0.000 0.728 22 K HN 0.299 nan 8.250 nan 0.000 0.448 23 G N 1.223 110.008 108.800 -0.025 0.000 2.421 23 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 23 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 23 G C 1.461 176.371 174.900 0.017 0.000 1.143 23 G CA 0.407 45.504 45.100 -0.004 0.000 0.784 23 G HN 0.118 nan 8.290 nan 0.000 0.541 24 I N 1.154 121.730 120.570 0.010 0.000 2.406 24 I HA -0.027 4.143 4.170 -0.000 0.000 0.249 24 I C 3.148 179.285 176.117 0.033 0.000 1.122 24 I CA 0.785 62.107 61.300 0.036 0.000 1.431 24 I CB -0.064 37.963 38.000 0.045 0.000 1.087 24 I HN 0.205 nan 8.210 nan 0.000 0.424 25 A N 0.687 123.520 122.820 0.021 0.000 2.015 25 A HA -0.125 4.194 4.320 -0.000 0.000 0.219 25 A C 2.306 179.904 177.584 0.022 0.000 1.163 25 A CA 1.235 53.285 52.037 0.022 0.000 0.646 25 A CB -0.439 18.570 19.000 0.016 0.000 0.806 25 A HN 0.304 nan 8.150 nan 0.000 0.448 26 R N -0.834 119.680 120.500 0.023 0.000 2.276 26 R HA 0.296 4.635 4.340 -0.000 0.000 0.196 26 R C 0.790 177.111 176.300 0.034 0.000 0.961 26 R CA 0.422 56.536 56.100 0.024 0.000 1.024 26 R CB -0.015 30.296 30.300 0.019 0.000 0.940 26 R HN 0.483 nan 8.270 nan 0.000 0.480 27 A N 0.898 123.746 122.820 0.046 0.000 2.264 27 A HA 0.367 4.687 4.320 -0.000 0.000 0.304 27 A C -0.424 177.193 177.584 0.055 0.000 1.100 27 A CA -0.547 51.529 52.037 0.065 0.000 0.839 27 A CB 0.610 19.669 19.000 0.098 0.000 1.121 27 A HN 0.081 nan 8.150 nan 0.000 0.496 28 K N 0.397 120.835 120.400 0.063 0.000 2.276 28 K HA 0.352 4.672 4.320 -0.000 0.000 0.259 28 K C -0.052 176.571 176.600 0.039 0.000 1.001 28 K CA 0.061 56.377 56.287 0.049 0.000 0.927 28 K CB 0.507 33.039 32.500 0.054 0.000 0.969 28 K HN 0.622 nan 8.250 nan 0.000 0.490 29 S N 0.559 116.276 115.700 0.028 0.000 2.616 29 S HA 0.432 4.902 4.470 -0.000 0.000 0.277 29 S C -0.663 173.946 174.600 0.016 0.000 1.234 29 S CA -0.946 57.265 58.200 0.018 0.000 1.028 29 S CB 1.279 64.489 63.200 0.016 0.000 0.988 29 S HN 0.272 nan 8.310 nan 0.000 0.522 30 V N 2.271 122.190 119.914 0.008 0.000 2.760 30 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 30 V C -0.532 175.583 176.094 0.035 0.000 1.077 30 V CA -0.867 61.444 62.300 0.017 0.000 0.910 30 V CB 1.694 33.503 31.823 -0.024 0.000 1.008 30 V HN 0.770 nan 8.190 nan 0.000 0.424 31 V N 0.826 120.776 119.914 0.059 0.000 2.769 31 V HA 1.057 5.176 4.120 -0.000 0.000 0.312 31 V C -0.141 176.004 176.094 0.086 0.000 1.061 31 V CA -0.857 61.479 62.300 0.061 0.000 0.931 31 V CB 1.722 33.560 31.823 0.026 0.000 1.010 31 V HN 1.295 nan 8.190 nan 0.000 0.433 32 A N 5.050 127.909 122.820 0.065 0.000 2.359 32 A HA 0.940 5.260 4.320 -0.000 0.000 0.303 32 A C -0.938 176.635 177.584 -0.018 0.000 1.066 32 A CA -0.593 51.425 52.037 -0.032 0.000 0.730 32 A CB 1.376 20.358 19.000 -0.029 0.000 1.211 32 A HN 2.046 nan 8.150 nan 0.000 0.439 33 L N 0.414 121.617 121.223 -0.034 0.000 2.422 33 L HA 0.989 5.328 4.340 -0.000 0.000 0.264 33 L C -0.006 176.949 176.870 0.143 0.000 0.984 33 L CA -0.706 54.187 54.840 0.090 0.000 0.819 33 L CB 1.445 43.608 42.059 0.175 0.000 1.330 33 L HN 0.888 nan 8.230 nan 0.000 0.410 34 A N 2.067 125.007 122.820 0.200 0.000 2.332 34 A HA 0.718 5.038 4.320 -0.000 0.000 0.258 34 A C -0.693 177.106 177.584 0.358 0.000 1.087 34 A CA 0.423 52.584 52.037 0.206 0.000 0.802 34 A CB 0.079 19.176 19.000 0.162 0.000 1.042 34 A HN 1.307 nan 8.150 nan 0.000 0.489 35 Y N -3.325 117.026 120.300 0.085 0.000 2.905 35 Y HA 0.604 5.154 4.550 -0.000 0.000 0.322 35 Y C 0.957 176.871 175.900 0.023 0.000 1.455 35 Y CA -0.291 57.836 58.100 0.045 0.000 1.083 35 Y CB 0.627 39.097 38.460 0.017 0.000 1.473 35 Y HN 0.733 nan 8.280 nan 0.000 0.449 36 A N 0.666 123.518 122.820 0.053 0.000 1.933 36 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 36 A C 1.842 179.258 177.584 -0.280 0.000 1.175 36 A CA 1.976 53.978 52.037 -0.057 0.000 0.628 36 A CB -1.607 17.441 19.000 0.079 0.000 0.814 36 A HN 1.265 nan 8.150 nan 0.000 0.444 37 G N -2.445 105.955 108.800 -0.668 0.000 3.042 37 G HA2 0.453 4.413 3.960 -0.000 0.000 0.212 37 G HA3 0.453 4.413 3.960 -0.000 0.000 0.212 37 G C 0.730 175.171 174.900 -0.764 0.000 1.166 37 G CA 0.767 45.527 45.100 -0.567 0.000 0.767 37 G HN 1.452 nan 8.290 nan 0.000 0.546 38 G N -1.310 106.820 108.800 -1.117 0.000 2.286 38 G HA2 0.167 4.127 3.960 -0.000 0.000 0.118 38 G HA3 0.167 4.127 3.960 -0.000 0.000 0.118 38 G C -1.368 173.293 174.900 -0.399 0.000 1.267 38 G CA -0.026 44.753 45.100 -0.536 0.000 1.171 38 G HN 0.559 nan 8.290 nan 0.000 0.465 39 V N 0.799 120.659 119.914 -0.090 0.000 2.715 39 V HA 0.798 4.918 4.120 -0.000 0.000 0.310 39 V C -0.567 175.556 176.094 0.049 0.000 1.054 39 V CA -0.555 61.728 62.300 -0.029 0.000 0.928 39 V CB 1.611 33.318 31.823 -0.194 0.000 1.007 39 V HN 1.049 nan 8.190 nan 0.000 0.437 40 L N 3.959 125.149 121.223 -0.055 0.000 2.365 40 L HA 0.726 5.065 4.340 -0.000 0.000 0.273 40 L C -1.492 175.213 176.870 -0.276 0.000 1.000 40 L CA 0.108 54.891 54.840 -0.095 0.000 0.819 40 L CB 1.545 43.557 42.059 -0.079 0.000 1.284 40 L HN 0.450 nan 8.230 nan 0.000 0.418 41 F N 4.676 124.668 119.950 0.069 0.000 2.467 41 F HA 0.692 5.219 4.527 -0.000 0.000 0.336 41 F C -0.349 175.471 175.800 0.033 0.000 1.123 41 F CA -0.722 57.316 58.000 0.064 0.000 0.964 41 F CB 2.077 41.141 39.000 0.106 0.000 1.136 41 F HN 0.141 nan 8.300 nan 0.000 0.447 42 V N 2.954 122.981 119.914 0.189 0.000 2.577 42 V HA 0.873 4.993 4.120 -0.000 0.000 0.303 42 V C -0.543 175.608 176.094 0.095 0.000 1.042 42 V CA -0.805 61.559 62.300 0.107 0.000 0.872 42 V CB 1.511 33.362 31.823 0.046 0.000 0.998 42 V HN 0.894 nan 8.190 nan 0.000 0.423 43 A N 3.118 125.987 122.820 0.082 0.000 2.435 43 A HA 0.769 5.089 4.320 -0.000 0.000 0.304 43 A C -0.561 177.054 177.584 0.051 0.000 1.064 43 A CA -0.650 51.424 52.037 0.062 0.000 0.727 43 A CB 1.561 20.599 19.000 0.063 0.000 1.284 43 A HN 0.816 nan 8.150 nan 0.000 0.415 44 E N 1.237 121.462 120.200 0.042 0.000 2.052 44 E HA 0.287 4.637 4.350 -0.000 0.000 0.283 44 E C -1.019 175.609 176.600 0.048 0.000 1.071 44 E CA -0.133 56.289 56.400 0.037 0.000 0.851 44 E CB 0.206 29.924 29.700 0.030 0.000 1.066 44 E HN 0.506 nan 8.360 nan 0.000 0.396 45 N N 5.587 124.315 118.700 0.046 0.000 2.571 45 N HA 0.203 4.943 4.740 -0.000 0.000 0.286 45 N C -2.214 173.316 175.510 0.032 0.000 1.138 45 N CA -1.590 51.491 53.050 0.050 0.000 0.859 45 N CB 1.602 40.133 38.487 0.074 0.000 1.414 45 N HN 0.209 nan 8.380 nan 0.000 0.529 46 P HA -0.037 nan 4.420 nan 0.000 0.222 46 P C 0.286 177.586 177.300 0.000 0.000 1.153 46 P CA 0.387 63.492 63.100 0.009 0.000 0.798 46 P CB 0.331 32.033 31.700 0.004 0.000 0.796 47 S N -0.011 115.685 115.700 -0.008 0.000 2.564 47 S HA 0.120 4.590 4.470 -0.000 0.000 0.278 47 S C 1.191 175.785 174.600 -0.009 0.000 1.333 47 S CA -0.436 57.748 58.200 -0.027 0.000 1.048 47 S CB 0.485 63.644 63.200 -0.068 0.000 0.900 47 S HN -0.023 nan 8.310 nan 0.000 0.505 48 R N 2.248 122.740 120.500 -0.013 0.000 2.290 48 R HA 0.209 4.549 4.340 -0.000 0.000 0.197 48 R C 1.361 177.664 176.300 0.004 0.000 0.913 48 R CA 0.570 56.672 56.100 0.003 0.000 1.040 48 R CB 0.041 30.342 30.300 0.002 0.000 0.992 48 R HN 0.630 nan 8.270 nan 0.000 0.500 49 S N -0.099 115.587 115.700 -0.023 0.000 2.591 49 S HA 0.227 4.696 4.470 -0.000 0.000 0.235 49 S C 0.314 174.890 174.600 -0.041 0.000 1.074 49 S CA -0.180 58.004 58.200 -0.027 0.000 0.925 49 S CB 0.393 63.563 63.200 -0.051 0.000 0.818 49 S HN 0.106 nan 8.310 nan 0.000 0.535 50 L N 4.054 125.191 121.223 -0.143 0.000 2.433 50 L HA 0.235 4.574 4.340 -0.000 0.000 0.284 50 L C -0.106 176.793 176.870 0.048 0.000 1.120 50 L CA -0.280 54.389 54.840 -0.285 0.000 0.879 50 L CB 0.060 41.656 42.059 -0.772 0.000 1.232 50 L HN 0.206 nan 8.230 nan 0.000 0.454 51 Q N 3.575 123.544 119.800 0.281 0.000 2.288 51 Q HA 0.180 4.519 4.340 -0.000 0.000 0.254 51 Q C 0.148 176.465 176.000 0.529 0.000 0.932 51 Q CA -0.108 55.898 55.803 0.337 0.000 0.902 51 Q CB 1.839 30.738 28.738 0.268 0.000 1.203 51 Q HN 0.544 nan 8.270 nan 0.000 0.415 52 K N 1.099 121.716 120.400 0.362 0.000 2.367 52 K HA 0.303 4.623 4.320 -0.000 0.000 0.195 52 K C 0.345 176.990 176.600 0.075 0.000 1.060 52 K CA 0.314 56.753 56.287 0.253 0.000 1.022 52 K CB 0.781 33.349 32.500 0.113 0.000 0.894 52 K HN 0.457 nan 8.250 nan 0.000 0.540 53 I N 0.249 120.895 120.570 0.127 0.000 2.569 53 I HA 0.233 4.402 4.170 -0.000 0.000 0.296 53 I C -0.437 175.757 176.117 0.128 0.000 1.028 53 I CA -0.688 60.637 61.300 0.041 0.000 1.082 53 I CB 2.145 40.171 38.000 0.043 0.000 1.264 53 I HN -0.158 nan 8.210 nan 0.000 0.429 54 S N 3.407 119.089 115.700 -0.030 0.000 2.587 54 S HA 0.285 4.755 4.470 -0.000 0.000 0.269 54 S C -1.401 172.700 174.600 -0.832 0.000 1.154 54 S CA -0.732 57.247 58.200 -0.367 0.000 0.824 54 S CB 1.690 64.804 63.200 -0.144 0.000 1.118 54 S HN 0.675 nan 8.310 nan 0.000 0.462 55 E N 1.827 121.299 120.200 -1.213 0.000 2.313 55 E HA 0.373 4.723 4.350 -0.000 0.000 0.276 55 E C 0.139 176.564 176.600 -0.291 0.000 1.031 55 E CA -0.274 55.623 56.400 -0.839 0.000 0.857 55 E CB 0.665 29.972 29.700 -0.655 0.000 1.040 55 E HN 0.633 nan 8.360 nan 0.000 0.408 56 L N 3.541 124.722 121.223 -0.069 0.000 2.435 56 L HA 0.252 4.592 4.340 -0.000 0.000 0.195 56 L C 0.048 177.035 176.870 0.195 0.000 1.072 56 L CA 0.075 54.951 54.840 0.059 0.000 0.833 56 L CB 0.404 42.557 42.059 0.156 0.000 1.081 56 L HN 0.602 nan 8.230 nan 0.000 0.485 57 Y N -0.995 119.322 120.300 0.027 0.000 2.900 57 Y HA 0.125 4.674 4.550 -0.000 0.000 0.318 57 Y C 0.435 176.374 175.900 0.066 0.000 1.457 57 Y CA -1.006 57.122 58.100 0.046 0.000 1.082 57 Y CB 0.568 39.066 38.460 0.065 0.000 1.419 57 Y HN -0.087 nan 8.280 nan 0.000 0.459 58 D N 0.376 120.716 120.400 -0.099 0.000 2.230 58 D HA -0.197 4.443 4.640 -0.000 0.000 0.189 58 D C 1.080 177.427 176.300 0.079 0.000 1.006 58 D CA 1.978 55.961 54.000 -0.027 0.000 0.853 58 D CB 0.083 40.891 40.800 0.014 0.000 0.959 58 D HN 0.325 nan 8.370 nan 0.000 0.449 59 R N -0.226 120.334 120.500 0.101 0.000 2.509 59 R HA 0.270 4.610 4.340 -0.000 0.000 0.300 59 R C -0.360 176.033 176.300 0.155 0.000 0.985 59 R CA -0.134 56.004 56.100 0.064 0.000 1.092 59 R CB 0.504 30.724 30.300 -0.133 0.000 1.237 59 R HN 0.068 nan 8.270 nan 0.000 0.546 60 V N 0.161 120.206 119.914 0.219 0.000 2.495 60 V HA 0.731 4.851 4.120 -0.000 0.000 0.298 60 V C 0.524 176.786 176.094 0.281 0.000 1.031 60 V CA -0.952 61.502 62.300 0.258 0.000 0.871 60 V CB 1.883 33.855 31.823 0.248 0.000 0.988 60 V HN 0.278 nan 8.190 nan 0.000 0.432 61 G N 2.303 111.322 108.800 0.364 0.000 2.511 61 G HA2 0.760 4.720 3.960 -0.000 0.000 0.318 61 G HA3 0.760 4.720 3.960 -0.000 0.000 0.318 61 G C -1.822 173.257 174.900 0.300 0.000 1.210 61 G CA -0.544 44.766 45.100 0.350 0.000 0.969 61 G HN 0.518 nan 8.290 nan 0.000 0.484 62 F N 0.366 120.219 119.950 -0.162 0.000 2.576 62 F HA 0.768 5.295 4.527 -0.000 0.000 0.313 62 F C -0.325 175.244 175.800 -0.386 0.000 1.078 62 F CA -0.703 57.198 58.000 -0.164 0.000 0.921 62 F CB 2.335 41.269 39.000 -0.110 0.000 1.232 62 F HN 0.792 nan 8.300 nan 0.000 0.459 63 A N 3.598 125.936 122.820 -0.802 0.000 2.517 63 A HA 0.943 5.263 4.320 -0.000 0.000 0.297 63 A C -1.860 175.160 177.584 -0.941 0.000 1.050 63 A CA -0.069 51.574 52.037 -0.656 0.000 0.694 63 A CB 1.212 20.081 19.000 -0.218 0.000 1.277 63 A HN 1.669 nan 8.150 nan 0.000 0.400 64 A N 0.406 122.709 122.820 -0.862 0.000 2.587 64 A HA 1.025 5.345 4.320 -0.000 0.000 0.293 64 A C -0.512 176.558 177.584 -0.857 0.000 1.087 64 A CA -0.039 51.426 52.037 -0.953 0.000 0.692 64 A CB 1.420 19.671 19.000 -1.249 0.000 1.291 64 A HN 2.611 nan 8.150 nan 0.000 0.407 65 A N -0.182 122.301 122.820 -0.561 0.000 2.449 65 A HA 1.013 5.333 4.320 -0.000 0.000 0.302 65 A C 0.259 177.838 177.584 -0.008 0.000 1.048 65 A CA 0.275 52.169 52.037 -0.238 0.000 0.708 65 A CB 1.237 20.175 19.000 -0.104 0.000 1.274 65 A HN 2.868 nan 8.150 nan 0.000 0.410 66 G N 0.612 109.547 108.800 0.225 0.000 2.236 66 G HA2 0.166 4.125 3.960 -0.000 0.000 0.231 66 G HA3 0.166 4.125 3.960 -0.000 0.000 0.231 66 G C -0.648 174.471 174.900 0.365 0.000 1.334 66 G CA -0.349 44.915 45.100 0.274 0.000 1.137 66 G HN 0.846 nan 8.290 nan 0.000 0.482 67 K N 0.422 120.940 120.400 0.197 0.000 2.349 67 K HA 0.439 4.758 4.320 -0.000 0.000 0.288 67 K C 1.201 177.661 176.600 -0.233 0.000 1.058 67 K CA -0.319 55.984 56.287 0.026 0.000 0.953 67 K CB 0.279 32.748 32.500 -0.053 0.000 0.997 67 K HN 0.409 nan 8.250 nan 0.000 0.477 68 F N 5.070 124.720 119.950 -0.500 0.000 2.043 68 F HA -0.342 4.185 4.527 -0.000 0.000 0.297 68 F C 1.681 177.010 175.800 -0.785 0.000 1.121 68 F CA 2.675 60.068 58.000 -1.012 0.000 1.199 68 F CB -0.394 38.295 39.000 -0.518 0.000 0.968 68 F HN 0.845 nan 8.300 nan 0.000 0.478 69 N N -0.589 117.874 118.700 -0.395 0.000 2.258 69 N HA -0.230 4.509 4.740 -0.000 0.000 0.187 69 N C 1.455 176.711 175.510 -0.424 0.000 1.012 69 N CA 1.817 54.654 53.050 -0.356 0.000 0.870 69 N CB -0.625 37.781 38.487 -0.137 0.000 0.977 69 N HN 0.540 nan 8.380 nan 0.000 0.434 70 E N -0.200 119.715 120.200 -0.475 0.000 2.086 70 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 70 E C 1.493 177.959 176.600 -0.225 0.000 0.975 70 E CA 1.080 57.162 56.400 -0.530 0.000 0.813 70 E CB -0.177 29.040 29.700 -0.804 0.000 0.768 70 E HN 0.690 nan 8.360 nan 0.000 0.457 71 F N 0.652 120.489 119.950 -0.188 0.000 2.512 71 F HA 0.146 4.673 4.527 -0.000 0.000 0.296 71 F C 1.571 177.305 175.800 -0.109 0.000 1.110 71 F CA 0.638 58.612 58.000 -0.043 0.000 1.446 71 F CB -0.400 38.621 39.000 0.035 0.000 1.092 71 F HN -0.151 nan 8.300 nan 0.000 0.554 72 D N 0.815 120.950 120.400 -0.441 0.000 2.149 72 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 72 D C 1.982 178.158 176.300 -0.206 0.000 0.972 72 D CA 1.287 55.024 54.000 -0.439 0.000 0.835 72 D CB -0.261 39.963 40.800 -0.960 0.000 0.966 72 D HN 0.262 nan 8.370 nan 0.000 0.476 73 N N -0.589 118.019 118.700 -0.154 0.000 2.166 73 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 73 N C 1.652 177.200 175.510 0.063 0.000 1.019 73 N CA 0.950 53.986 53.050 -0.022 0.000 0.856 73 N CB -0.084 38.426 38.487 0.039 0.000 0.993 73 N HN 0.228 nan 8.380 nan 0.000 0.426 74 L N -0.398 120.904 121.223 0.133 0.000 2.240 74 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 74 L C 2.567 179.498 176.870 0.102 0.000 1.106 74 L CA 0.477 55.453 54.840 0.225 0.000 0.793 74 L CB -0.319 41.914 42.059 0.290 0.000 0.927 74 L HN 0.219 nan 8.230 nan 0.000 0.446 75 R N 0.549 120.935 120.500 -0.191 0.000 2.075 75 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 75 R C 2.453 178.601 176.300 -0.253 0.000 1.126 75 R CA 1.207 56.942 56.100 -0.609 0.000 0.963 75 R CB 0.013 29.926 30.300 -0.646 0.000 0.858 75 R HN 0.262 nan 8.270 nan 0.000 0.435 76 R N -0.713 119.710 120.500 -0.128 0.000 2.073 76 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 76 R C 2.354 178.644 176.300 -0.016 0.000 1.134 76 R CA 1.384 57.446 56.100 -0.063 0.000 0.952 76 R CB -0.519 29.756 30.300 -0.043 0.000 0.850 76 R HN 0.358 nan 8.270 nan 0.000 0.433 77 G N -0.100 108.712 108.800 0.020 0.000 2.443 77 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 77 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 77 G C 1.392 176.309 174.900 0.028 0.000 1.131 77 G CA 0.784 45.908 45.100 0.041 0.000 0.775 77 G HN 0.458 nan 8.290 nan 0.000 0.547 78 G N 0.796 109.606 108.800 0.017 0.000 2.408 78 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.215 78 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.215 78 G C 1.708 176.625 174.900 0.029 0.000 1.156 78 G CA 0.456 45.520 45.100 -0.060 0.000 0.793 78 G HN 0.425 nan 8.290 nan 0.000 0.535 79 I N 0.157 120.734 120.570 0.011 0.000 2.315 79 I HA -0.144 4.025 4.170 -0.000 0.000 0.248 79 I C 2.793 178.943 176.117 0.056 0.000 1.117 79 I CA 1.146 62.467 61.300 0.035 0.000 1.404 79 I CB -0.045 37.947 38.000 -0.014 0.000 1.071 79 I HN 0.169 nan 8.210 nan 0.000 0.419 80 Q N 0.892 120.719 119.800 0.045 0.000 2.084 80 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 80 Q C 2.058 178.091 176.000 0.055 0.000 0.978 80 Q CA 2.037 57.866 55.803 0.043 0.000 0.844 80 Q CB -0.470 28.294 28.738 0.043 0.000 0.898 80 Q HN 0.484 nan 8.270 nan 0.000 0.426 81 F N 0.060 119.971 119.950 -0.065 0.000 2.113 81 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 81 F C 1.952 177.697 175.800 -0.092 0.000 1.103 81 F CA 1.534 59.483 58.000 -0.085 0.000 1.248 81 F CB -0.681 38.230 39.000 -0.148 0.000 0.999 81 F HN 0.143 nan 8.300 nan 0.000 0.475 82 A N -0.029 122.782 122.820 -0.015 0.000 1.908 82 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 82 A C 1.902 179.350 177.584 -0.226 0.000 1.181 82 A CA 2.133 54.050 52.037 -0.199 0.000 0.627 82 A CB -1.013 17.958 19.000 -0.048 0.000 0.818 82 A HN 0.457 nan 8.150 nan 0.000 0.445 83 D N -1.000 119.416 120.400 0.026 0.000 2.183 83 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 83 D C 1.969 178.298 176.300 0.048 0.000 0.969 83 D CA 1.612 55.697 54.000 0.141 0.000 0.842 83 D CB -0.456 40.417 40.800 0.122 0.000 0.957 83 D HN 0.391 nan 8.370 nan 0.000 0.484 84 T N 0.730 115.245 114.554 -0.065 0.000 2.812 84 T HA -0.056 4.294 4.350 -0.000 0.000 0.264 84 T C 1.923 176.576 174.700 -0.078 0.000 1.042 84 T CA 0.638 62.702 62.100 -0.060 0.000 1.140 84 T CB 0.223 69.022 68.868 -0.115 0.000 0.870 84 T HN 0.017 nan 8.240 nan 0.000 0.445 85 R N 0.815 121.158 120.500 -0.262 0.000 2.075 85 R HA 0.057 4.397 4.340 -0.000 0.000 0.232 85 R C 2.804 179.098 176.300 -0.009 0.000 1.126 85 R CA 1.341 57.330 56.100 -0.186 0.000 0.963 85 R CB -1.220 28.795 30.300 -0.475 0.000 0.858 85 R HN 0.476 nan 8.270 nan 0.000 0.435 86 G N -0.539 108.220 108.800 -0.069 0.000 2.443 86 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.219 86 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.219 86 G C 1.352 176.346 174.900 0.157 0.000 1.131 86 G CA 0.363 45.507 45.100 0.073 0.000 0.775 86 G HN 0.336 nan 8.290 nan 0.000 0.547 87 Y N 1.558 121.867 120.300 0.015 0.000 2.269 87 Y HA 0.313 4.863 4.550 -0.000 0.000 0.294 87 Y C 2.764 178.617 175.900 -0.079 0.000 1.120 87 Y CA 0.852 58.945 58.100 -0.012 0.000 1.159 87 Y CB -0.150 38.299 38.460 -0.019 0.000 1.024 87 Y HN 0.201 nan 8.280 nan 0.000 0.532 88 A N -1.347 121.382 122.820 -0.152 0.000 2.016 88 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 88 A C 0.940 178.110 177.584 -0.690 0.000 1.162 88 A CA 1.262 53.042 52.037 -0.427 0.000 0.662 88 A CB -0.563 18.206 19.000 -0.385 0.000 0.812 88 A HN 0.554 nan 8.150 nan 0.000 0.450 89 Y N -0.308 119.917 120.300 -0.125 0.000 2.797 89 Y HA 0.395 4.945 4.550 -0.000 0.000 0.120 89 Y C -0.069 175.783 175.900 -0.079 0.000 0.876 89 Y CA -0.116 57.925 58.100 -0.099 0.000 1.835 89 Y CB 0.066 38.474 38.460 -0.087 0.000 1.190 89 Y HN 0.360 nan 8.280 nan 0.000 0.295 90 D N -1.884 118.606 120.400 0.151 0.000 2.579 90 D HA 0.354 4.994 4.640 -0.000 0.000 0.257 90 D C -0.064 176.310 176.300 0.123 0.000 1.176 90 D CA -0.830 53.224 54.000 0.091 0.000 0.914 90 D CB 1.101 41.942 40.800 0.068 0.000 1.431 90 D HN 0.027 nan 8.370 nan 0.000 0.454 91 R N -0.601 119.999 120.500 0.167 0.000 2.148 91 R HA 0.019 4.359 4.340 -0.000 0.000 0.227 91 R C 1.809 178.275 176.300 0.277 0.000 1.103 91 R CA 0.683 56.965 56.100 0.304 0.000 0.983 91 R CB -0.091 30.401 30.300 0.320 0.000 0.874 91 R HN 0.398 nan 8.270 nan 0.000 0.451 92 R N 0.942 121.538 120.500 0.160 0.000 2.276 92 R HA -0.110 4.229 4.340 -0.000 0.000 0.203 92 R C 1.324 177.676 176.300 0.087 0.000 1.017 92 R CA 1.116 57.292 56.100 0.127 0.000 1.010 92 R CB 0.005 30.297 30.300 -0.012 0.000 0.900 92 R HN 0.124 nan 8.270 nan 0.000 0.469 93 D N -0.546 119.877 120.400 0.038 0.000 2.178 93 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 93 D C -0.107 176.155 176.300 -0.063 0.000 0.974 93 D CA 0.595 54.574 54.000 -0.036 0.000 0.841 93 D CB 0.299 41.057 40.800 -0.069 0.000 0.953 93 D HN -0.053 nan 8.370 nan 0.000 0.478 94 V N 1.856 121.710 119.914 -0.100 0.000 2.397 94 V HA 0.264 4.384 4.120 -0.000 0.000 0.262 94 V C 0.642 176.736 176.094 0.000 0.000 1.047 94 V CA 0.268 62.466 62.300 -0.170 0.000 1.003 94 V CB 0.175 31.634 31.823 -0.605 0.000 1.037 94 V HN 0.325 nan 8.190 nan 0.000 0.480 95 T N 1.493 116.058 114.554 0.018 0.000 2.926 95 T HA 0.597 4.947 4.350 -0.000 0.000 0.289 95 T C 1.271 176.002 174.700 0.052 0.000 1.054 95 T CA -0.005 62.135 62.100 0.067 0.000 1.015 95 T CB 1.880 70.781 68.868 0.056 0.000 1.167 95 T HN 0.493 nan 8.240 nan 0.000 0.526 96 G N -0.226 108.634 108.800 0.099 0.000 2.408 96 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.217 96 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.217 96 G C 1.480 176.260 174.900 -0.200 0.000 1.150 96 G CA 0.474 45.636 45.100 0.104 0.000 0.776 96 G HN 0.804 nan 8.290 nan 0.000 0.542 97 R N 0.025 120.377 120.500 -0.246 0.000 2.091 97 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 97 R C 2.560 178.674 176.300 -0.311 0.000 1.136 97 R CA 1.879 57.703 56.100 -0.461 0.000 0.959 97 R CB -0.324 29.882 30.300 -0.158 0.000 0.856 97 R HN 0.499 nan 8.270 nan 0.000 0.437 98 Q N 0.257 119.961 119.800 -0.160 0.000 2.020 98 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 98 Q C 2.235 178.133 176.000 -0.170 0.000 0.982 98 Q CA 1.517 57.254 55.803 -0.111 0.000 0.838 98 Q CB -0.024 28.707 28.738 -0.012 0.000 0.899 98 Q HN 0.377 nan 8.270 nan 0.000 0.423 99 L N -0.010 121.130 121.223 -0.139 0.000 2.141 99 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 99 L C 2.444 179.182 176.870 -0.220 0.000 1.094 99 L CA 0.953 55.661 54.840 -0.220 0.000 0.763 99 L CB -0.415 41.617 42.059 -0.046 0.000 0.908 99 L HN 0.278 nan 8.230 nan 0.000 0.437 100 A N -0.184 122.545 122.820 -0.153 0.000 1.898 100 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 100 A C 2.148 179.656 177.584 -0.127 0.000 1.181 100 A CA 1.789 53.766 52.037 -0.101 0.000 0.620 100 A CB -0.596 18.147 19.000 -0.429 0.000 0.819 100 A HN 0.422 nan 8.150 nan 0.000 0.442 101 N N 0.346 118.914 118.700 -0.221 0.000 2.166 101 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 101 N C 1.624 177.006 175.510 -0.214 0.000 1.019 101 N CA 1.726 54.662 53.050 -0.190 0.000 0.856 101 N CB -0.278 38.095 38.487 -0.190 0.000 0.993 101 N HN 0.210 nan 8.380 nan 0.000 0.426 102 V N 0.282 119.986 119.914 -0.351 0.000 2.453 102 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 102 V C 1.745 177.641 176.094 -0.330 0.000 1.048 102 V CA 1.159 63.158 62.300 -0.502 0.000 1.049 102 V CB -0.722 30.493 31.823 -1.014 0.000 0.672 102 V HN 0.230 nan 8.190 nan 0.000 0.457 103 Y N 0.668 120.860 120.300 -0.180 0.000 2.314 103 Y HA -0.017 4.533 4.550 -0.000 0.000 0.293 103 Y C 2.501 178.350 175.900 -0.085 0.000 1.129 103 Y CA 0.697 58.744 58.100 -0.089 0.000 1.201 103 Y CB -0.992 37.460 38.460 -0.013 0.000 0.999 103 Y HN 0.188 nan 8.280 nan 0.000 0.541 104 A N -0.526 122.326 122.820 0.052 0.000 1.930 104 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 104 A C 2.140 179.698 177.584 -0.043 0.000 1.175 104 A CA 1.804 53.831 52.037 -0.017 0.000 0.627 104 A CB -0.620 18.351 19.000 -0.049 0.000 0.815 104 A HN 0.396 nan 8.150 nan 0.000 0.443 105 Q N -0.478 119.280 119.800 -0.069 0.000 2.079 105 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 105 Q C 2.104 178.069 176.000 -0.058 0.000 0.974 105 Q CA 2.429 58.186 55.803 -0.076 0.000 0.840 105 Q CB -0.535 28.132 28.738 -0.117 0.000 0.898 105 Q HN 0.628 nan 8.270 nan 0.000 0.430 106 T N 0.452 114.974 114.554 -0.054 0.000 2.737 106 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 106 T C 1.718 176.389 174.700 -0.049 0.000 1.038 106 T CA 1.182 63.255 62.100 -0.044 0.000 1.144 106 T CB -0.261 68.601 68.868 -0.009 0.000 0.866 106 T HN 0.190 nan 8.240 nan 0.000 0.434 107 L N 0.770 121.985 121.223 -0.012 0.000 2.141 107 L HA 0.032 4.372 4.340 -0.000 0.000 0.209 107 L C 2.978 179.859 176.870 0.019 0.000 1.094 107 L CA 1.157 55.991 54.840 -0.011 0.000 0.763 107 L CB -0.837 41.238 42.059 0.027 0.000 0.908 107 L HN 0.379 nan 8.230 nan 0.000 0.437 108 G N -0.961 107.836 108.800 -0.004 0.000 2.408 108 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.217 108 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.217 108 G C 1.571 176.517 174.900 0.076 0.000 1.150 108 G CA 1.191 46.303 45.100 0.020 0.000 0.776 108 G HN 0.269 nan 8.290 nan 0.000 0.542 109 T N 1.259 115.827 114.554 0.023 0.000 2.904 109 T HA 0.038 4.388 4.350 -0.000 0.000 0.267 109 T C 2.365 177.073 174.700 0.013 0.000 1.059 109 T CA 0.696 62.803 62.100 0.013 0.000 1.137 109 T CB -0.067 68.789 68.868 -0.020 0.000 0.879 109 T HN 0.274 nan 8.240 nan 0.000 0.467 110 I N 0.072 120.632 120.570 -0.016 0.000 2.286 110 I HA -0.031 4.139 4.170 -0.000 0.000 0.245 110 I C 2.096 178.251 176.117 0.063 0.000 1.104 110 I CA 1.014 62.281 61.300 -0.054 0.000 1.397 110 I CB -0.425 37.407 38.000 -0.281 0.000 1.072 110 I HN 0.127 nan 8.210 nan 0.000 0.417 111 F N 1.920 121.862 119.950 -0.014 0.000 2.202 111 F HA -0.232 4.294 4.527 -0.000 0.000 0.301 111 F C 2.297 178.116 175.800 0.031 0.000 1.082 111 F CA 1.816 59.842 58.000 0.044 0.000 1.313 111 F CB -0.200 38.842 39.000 0.069 0.000 1.024 111 F HN -0.040 nan 8.300 nan 0.000 0.495 112 T N -1.219 113.396 114.554 0.100 0.000 2.988 112 T HA -0.016 4.334 4.350 -0.000 0.000 0.240 112 T C 1.567 176.252 174.700 -0.024 0.000 1.014 112 T CA 1.018 63.131 62.100 0.021 0.000 1.155 112 T CB -0.060 68.861 68.868 0.087 0.000 0.872 112 T HN 0.016 nan 8.240 nan 0.000 0.440 113 E N 1.156 121.353 120.200 -0.006 0.000 2.122 113 E HA 0.139 4.488 4.350 -0.000 0.000 0.190 113 E C 1.007 177.595 176.600 -0.020 0.000 0.977 113 E CA 0.559 56.951 56.400 -0.014 0.000 0.820 113 E CB 0.084 29.780 29.700 -0.007 0.000 0.770 113 E HN 0.481 nan 8.360 nan 0.000 0.462 114 Q N -0.879 118.909 119.800 -0.020 0.000 2.312 114 Q HA 0.420 4.760 4.340 -0.000 0.000 0.236 114 Q C 0.938 176.927 176.000 -0.019 0.000 0.965 114 Q CA 0.020 55.818 55.803 -0.009 0.000 0.894 114 Q CB 1.350 30.093 28.738 0.008 0.000 1.225 114 Q HN 0.199 nan 8.270 nan 0.000 0.478 115 A N 2.183 125.001 122.820 -0.003 0.000 1.858 115 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 115 A C 0.671 178.246 177.584 -0.014 0.000 1.190 115 A CA 1.420 53.449 52.037 -0.012 0.000 0.617 115 A CB 0.041 19.041 19.000 0.000 0.000 0.827 115 A HN 0.541 nan 8.150 nan 0.000 0.443 116 K N 0.403 120.817 120.400 0.025 0.000 2.292 116 K HA 0.418 4.738 4.320 -0.000 0.000 0.257 116 K C -2.922 173.743 176.600 0.108 0.000 0.940 116 K CA -2.470 53.841 56.287 0.041 0.000 0.811 116 K CB 1.597 34.127 32.500 0.050 0.000 1.120 116 K HN 0.086 nan 8.250 nan 0.000 0.428 117 P HA 0.024 nan 4.420 nan 0.000 0.274 117 P C -1.009 176.505 177.300 0.357 0.000 1.246 117 P CA -0.237 63.001 63.100 0.230 0.000 0.795 117 P CB 0.349 32.186 31.700 0.228 0.000 1.006 118 Y N 0.517 120.925 120.300 0.180 0.000 2.436 118 Y HA 0.081 4.631 4.550 -0.000 0.000 0.343 118 Y C 1.220 177.207 175.900 0.145 0.000 1.008 118 Y CA -0.179 58.009 58.100 0.146 0.000 1.241 118 Y CB -0.025 38.527 38.460 0.154 0.000 1.153 118 Y HN 0.354 nan 8.280 nan 0.000 0.521 119 E N 3.714 123.990 120.200 0.126 0.000 2.346 119 E HA 0.270 4.620 4.350 -0.000 0.000 0.317 119 E C -0.671 176.004 176.600 0.124 0.000 1.404 119 E CA -0.257 56.190 56.400 0.079 0.000 1.534 119 E CB -0.110 29.603 29.700 0.023 0.000 1.309 119 E HN 0.380 nan 8.360 nan 0.000 0.499 120 V N -2.003 118.029 119.914 0.197 0.000 3.114 120 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 120 V C -0.739 175.450 176.094 0.157 0.000 1.168 120 V CA -1.082 61.332 62.300 0.190 0.000 1.015 120 V CB 2.463 34.429 31.823 0.239 0.000 1.050 120 V HN 0.213 nan 8.190 nan 0.000 0.433 121 E N 1.568 121.794 120.200 0.043 0.000 2.263 121 E HA 0.704 5.053 4.350 -0.000 0.000 0.268 121 E C -1.772 174.735 176.600 -0.154 0.000 0.884 121 E CA -0.679 55.716 56.400 -0.009 0.000 0.766 121 E CB 2.135 31.842 29.700 0.012 0.000 1.196 121 E HN 0.819 nan 8.360 nan 0.000 0.416 122 L N 2.369 123.480 121.223 -0.187 0.000 2.333 122 L HA 0.693 5.033 4.340 -0.000 0.000 0.269 122 L C -0.655 176.062 176.870 -0.256 0.000 1.010 122 L CA -1.202 53.423 54.840 -0.358 0.000 0.818 122 L CB 1.990 43.796 42.059 -0.422 0.000 1.306 122 L HN 0.549 nan 8.230 nan 0.000 0.430 123 C N 2.378 121.480 119.300 -0.329 0.000 2.397 123 C HA 0.748 5.208 4.460 -0.000 0.000 0.325 123 C C -0.495 174.490 174.990 -0.007 0.000 1.201 123 C CA -0.325 58.636 59.018 -0.095 0.000 1.377 123 C CB 1.070 28.806 27.740 -0.006 0.000 2.038 123 C HN 0.562 nan 8.230 nan 0.000 0.457 124 V N 5.797 125.818 119.914 0.178 0.000 2.417 124 V HA 0.823 4.943 4.120 -0.000 0.000 0.291 124 V C 0.480 176.801 176.094 0.379 0.000 1.024 124 V CA -0.013 62.476 62.300 0.314 0.000 0.861 124 V CB 1.387 33.418 31.823 0.347 0.000 0.985 124 V HN 1.139 nan 8.190 nan 0.000 0.436 125 A N 4.224 127.284 122.820 0.400 0.000 2.401 125 A HA 0.888 5.208 4.320 -0.000 0.000 0.310 125 A C -0.693 177.073 177.584 0.303 0.000 1.075 125 A CA -0.611 51.620 52.037 0.324 0.000 0.746 125 A CB 1.698 20.869 19.000 0.284 0.000 1.277 125 A HN 0.801 nan 8.150 nan 0.000 0.425 126 E N 0.962 121.292 120.200 0.218 0.000 2.292 126 E HA 0.584 4.934 4.350 -0.000 0.000 0.272 126 E C -1.051 175.609 176.600 0.100 0.000 0.881 126 E CA -0.684 55.823 56.400 0.178 0.000 0.754 126 E CB 2.059 31.877 29.700 0.195 0.000 1.201 126 E HN 0.781 nan 8.360 nan 0.000 0.425 127 V N 0.366 120.321 119.914 0.069 0.000 3.177 127 V HA 0.913 5.033 4.120 -0.000 0.000 0.319 127 V C 0.246 176.338 176.094 -0.003 0.000 1.125 127 V CA -0.613 61.701 62.300 0.023 0.000 1.029 127 V CB 1.146 32.978 31.823 0.014 0.000 1.119 127 V HN 0.809 nan 8.190 nan 0.000 0.452 128 A N 0.281 123.104 122.820 0.005 0.000 2.366 128 A HA 0.412 4.732 4.320 -0.000 0.000 0.249 128 A C 0.355 177.949 177.584 0.016 0.000 1.084 128 A CA -0.302 51.755 52.037 0.033 0.000 0.794 128 A CB -0.374 18.653 19.000 0.045 0.000 1.034 128 A HN 0.998 nan 8.150 nan 0.000 0.491 129 H N -0.819 118.303 119.070 0.086 0.000 2.603 129 H HA 0.086 4.642 4.556 -0.000 0.000 0.370 129 H C -0.592 174.815 175.328 0.133 0.000 1.225 129 H CA 0.443 56.562 56.048 0.118 0.000 1.410 129 H CB 0.404 30.230 29.762 0.107 0.000 1.495 129 H HN 0.661 nan 8.280 nan 0.000 0.602 130 Y N 0.416 120.809 120.300 0.156 0.000 2.721 130 Y HA 0.034 4.584 4.550 -0.000 0.000 0.329 130 Y C 1.336 177.284 175.900 0.081 0.000 1.211 130 Y CA 1.215 59.370 58.100 0.092 0.000 1.512 130 Y CB -0.124 38.383 38.460 0.078 0.000 1.249 130 Y HN 0.953 nan 8.280 nan 0.000 0.549 131 G N 3.798 112.294 108.800 -0.508 0.000 2.148 131 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 131 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 131 G C -0.015 174.796 174.900 -0.148 0.000 0.981 131 G CA 0.273 45.129 45.100 -0.408 0.000 0.670 131 G HN 0.622 nan 8.290 nan 0.000 0.528 132 E N -0.171 119.993 120.200 -0.060 0.000 2.221 132 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 132 E C -0.544 176.051 176.600 -0.008 0.000 0.933 132 E CA -0.543 55.853 56.400 -0.005 0.000 0.809 132 E CB 1.301 31.038 29.700 0.062 0.000 1.190 132 E HN 0.096 nan 8.360 nan 0.000 0.406 133 T N 2.577 117.129 114.554 -0.003 0.000 2.770 133 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 133 T C -0.491 174.215 174.700 0.010 0.000 0.997 133 T CA -0.522 61.575 62.100 -0.004 0.000 0.949 133 T CB 0.420 69.282 68.868 -0.010 0.000 0.941 133 T HN 0.275 nan 8.240 nan 0.000 0.457 134 K N 2.426 122.833 120.400 0.012 0.000 2.561 134 K HA 0.425 4.745 4.320 -0.000 0.000 0.254 134 K C -0.930 175.674 176.600 0.007 0.000 0.942 134 K CA -0.915 55.383 56.287 0.019 0.000 0.818 134 K CB 2.005 34.532 32.500 0.044 0.000 1.306 134 K HN 0.429 nan 8.250 nan 0.000 0.435 135 R N 3.959 124.460 120.500 0.003 0.000 2.442 135 R HA 0.229 4.569 4.340 -0.000 0.000 0.291 135 R C -2.339 173.953 176.300 -0.013 0.000 1.069 135 R CA -0.840 55.256 56.100 -0.006 0.000 1.022 135 R CB 0.443 30.738 30.300 -0.009 0.000 0.976 135 R HN 0.323 nan 8.270 nan 0.000 0.443 136 P HA -0.033 nan 4.420 nan 0.000 0.266 136 P C -1.165 176.100 177.300 -0.059 0.000 1.195 136 P CA 0.378 63.462 63.100 -0.026 0.000 0.768 136 P CB 0.613 32.292 31.700 -0.035 0.000 0.838 137 E N 1.901 122.070 120.200 -0.052 0.000 2.171 137 E HA 0.490 4.840 4.350 -0.000 0.000 0.271 137 E C -0.957 175.512 176.600 -0.219 0.000 0.916 137 E CA -0.605 55.694 56.400 -0.170 0.000 0.774 137 E CB 0.956 30.614 29.700 -0.070 0.000 1.128 137 E HN 0.228 nan 8.360 nan 0.000 0.403 138 L N 3.289 124.259 121.223 -0.421 0.000 2.385 138 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 138 L C -1.357 175.207 176.870 -0.510 0.000 0.990 138 L CA -0.527 54.137 54.840 -0.294 0.000 0.821 138 L CB 0.896 42.846 42.059 -0.183 0.000 1.279 138 L HN 0.492 nan 8.230 nan 0.000 0.412 139 Y N 1.678 121.979 120.300 0.002 0.000 2.409 139 Y HA 0.629 5.179 4.550 -0.000 0.000 0.343 139 Y C -0.053 175.832 175.900 -0.025 0.000 0.973 139 Y CA -0.734 57.358 58.100 -0.013 0.000 1.064 139 Y CB 1.990 40.460 38.460 0.016 0.000 1.207 139 Y HN 0.435 nan 8.280 nan 0.000 0.452 140 R N 3.529 124.080 120.500 0.086 0.000 2.338 140 R HA 0.705 5.045 4.340 -0.000 0.000 0.317 140 R C -1.920 174.389 176.300 0.014 0.000 0.968 140 R CA -0.631 55.478 56.100 0.015 0.000 0.849 140 R CB 0.574 30.855 30.300 -0.031 0.000 1.128 140 R HN 0.735 nan 8.270 nan 0.000 0.448 141 I N 3.651 124.211 120.570 -0.017 0.000 2.436 141 I HA 0.250 4.419 4.170 -0.000 0.000 0.289 141 I C 0.353 176.424 176.117 -0.076 0.000 1.010 141 I CA -0.367 60.911 61.300 -0.037 0.000 1.098 141 I CB 2.133 40.130 38.000 -0.003 0.000 1.266 141 I HN 0.666 nan 8.210 nan 0.000 0.434 142 T N 1.206 115.677 114.554 -0.139 0.000 2.936 142 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 142 T C 1.145 175.680 174.700 -0.275 0.000 1.003 142 T CA -0.457 61.517 62.100 -0.209 0.000 1.005 142 T CB 0.678 69.326 68.868 -0.367 0.000 1.097 142 T HN 0.580 nan 8.240 nan 0.000 0.532 143 Y N 0.520 120.796 120.300 -0.041 0.000 2.365 143 Y HA -0.070 4.480 4.550 -0.000 0.000 0.287 143 Y C 1.638 177.452 175.900 -0.144 0.000 1.162 143 Y CA 1.334 59.435 58.100 0.001 0.000 1.260 143 Y CB -1.036 37.478 38.460 0.089 0.000 0.976 143 Y HN 0.666 nan 8.280 nan 0.000 0.548 144 D N -0.753 119.116 120.400 -0.885 0.000 2.350 144 D HA 0.156 4.796 4.640 -0.000 0.000 0.213 144 D C 1.735 177.738 176.300 -0.495 0.000 1.031 144 D CA 0.643 54.043 54.000 -1.001 0.000 0.861 144 D CB -0.009 39.994 40.800 -1.330 0.000 0.926 144 D HN 0.529 nan 8.370 nan 0.000 0.520 145 G N -0.136 108.463 108.800 -0.334 0.000 2.144 145 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 145 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 145 G C 0.041 174.835 174.900 -0.177 0.000 0.988 145 G CA 0.052 45.040 45.100 -0.186 0.000 0.659 145 G HN 0.350 nan 8.290 nan 0.000 0.522 146 S N 0.044 115.601 115.700 -0.238 0.000 2.545 146 S HA 0.624 5.093 4.470 -0.000 0.000 0.275 146 S C 0.183 174.712 174.600 -0.118 0.000 1.299 146 S CA -0.115 57.978 58.200 -0.178 0.000 1.048 146 S CB 1.654 64.726 63.200 -0.214 0.000 0.938 146 S HN 0.704 nan 8.310 nan 0.000 0.496 147 I N 2.610 123.139 120.570 -0.070 0.000 2.436 147 I HA 0.705 4.875 4.170 -0.000 0.000 0.289 147 I C -0.709 175.410 176.117 0.004 0.000 1.010 147 I CA -0.697 60.594 61.300 -0.015 0.000 1.098 147 I CB 1.104 39.103 38.000 -0.001 0.000 1.266 147 I HN 0.665 nan 8.210 nan 0.000 0.434 148 A N 5.516 128.349 122.820 0.021 0.000 2.356 148 A HA 0.428 4.748 4.320 -0.000 0.000 0.310 148 A C -1.231 176.346 177.584 -0.013 0.000 1.075 148 A CA -0.596 51.434 52.037 -0.011 0.000 0.746 148 A CB 1.213 20.179 19.000 -0.056 0.000 1.221 148 A HN 0.689 nan 8.150 nan 0.000 0.443 149 D N 2.336 122.703 120.400 -0.054 0.000 2.393 149 D HA 0.213 4.852 4.640 -0.000 0.000 0.232 149 D C -0.478 175.670 176.300 -0.253 0.000 1.192 149 D CA 0.164 54.050 54.000 -0.190 0.000 0.882 149 D CB 0.607 41.329 40.800 -0.130 0.000 1.038 149 D HN 0.386 nan 8.370 nan 0.000 0.499 150 E N 4.127 124.140 120.200 -0.311 0.000 2.200 150 E HA 0.206 4.556 4.350 -0.000 0.000 0.283 150 E C -1.662 174.700 176.600 -0.397 0.000 1.015 150 E CA -1.845 54.350 56.400 -0.342 0.000 0.819 150 E CB 1.595 31.102 29.700 -0.321 0.000 1.081 150 E HN 0.327 nan 8.360 nan 0.000 0.397 151 P HA 0.038 nan 4.420 nan 0.000 0.224 151 P C 0.516 177.478 177.300 -0.564 0.000 1.157 151 P CA 1.083 63.856 63.100 -0.545 0.000 0.799 151 P CB 0.396 31.678 31.700 -0.698 0.000 0.809 152 H N -2.460 116.391 119.070 -0.364 0.000 2.426 152 H HA 0.306 4.862 4.556 -0.000 0.000 0.286 152 H C 0.316 175.407 175.328 -0.394 0.000 0.990 152 H CA -0.088 55.696 56.048 -0.441 0.000 1.237 152 H CB 0.324 29.710 29.762 -0.627 0.000 1.466 152 H HN 0.072 nan 8.280 nan 0.000 0.525 153 F N -1.090 118.709 119.950 -0.253 0.000 2.668 153 F HA 0.671 5.197 4.527 -0.000 0.000 0.309 153 F C -1.800 173.918 175.800 -0.137 0.000 1.117 153 F CA -1.510 56.366 58.000 -0.206 0.000 0.951 153 F CB 1.258 40.114 39.000 -0.239 0.000 1.323 153 F HN -0.312 nan 8.300 nan 0.000 0.451 154 V N 1.986 121.975 119.914 0.126 0.000 2.709 154 V HA 0.735 4.854 4.120 -0.000 0.000 0.308 154 V C -1.087 175.084 176.094 0.128 0.000 1.062 154 V CA -0.835 61.503 62.300 0.062 0.000 0.901 154 V CB 1.869 33.694 31.823 0.002 0.000 1.003 154 V HN 0.807 nan 8.190 nan 0.000 0.425 155 V N 5.529 125.512 119.914 0.114 0.000 2.531 155 V HA 0.631 4.751 4.120 -0.000 0.000 0.301 155 V C -0.368 175.751 176.094 0.042 0.000 1.034 155 V CA -0.351 62.000 62.300 0.085 0.000 0.865 155 V CB 1.728 33.613 31.823 0.104 0.000 0.995 155 V HN 0.892 nan 8.190 nan 0.000 0.424 156 M N 2.887 122.498 119.600 0.018 0.000 2.518 156 M HA 0.816 5.295 4.480 -0.000 0.000 0.300 156 M C 0.275 176.575 176.300 -0.000 0.000 1.175 156 M CA -0.271 55.028 55.300 -0.002 0.000 0.890 156 M CB 2.426 34.999 32.600 -0.045 0.000 1.710 156 M HN 0.949 nan 8.290 nan 0.000 0.453 157 G N 0.930 109.737 108.800 0.012 0.000 2.731 157 G HA2 0.304 4.264 3.960 -0.000 0.000 0.686 157 G HA3 0.304 4.264 3.960 -0.000 0.000 0.686 157 G C 0.156 175.071 174.900 0.025 0.000 1.395 157 G CA -0.148 44.965 45.100 0.020 0.000 0.870 157 G HN 1.648 nan 8.290 nan 0.000 0.591 158 G N 0.089 108.906 108.800 0.029 0.000 2.556 158 G HA2 0.172 4.131 3.960 -0.000 0.000 0.283 158 G HA3 0.172 4.131 3.960 -0.000 0.000 0.283 158 G C 0.423 175.337 174.900 0.024 0.000 1.177 158 G CA 0.957 46.072 45.100 0.025 0.000 0.978 158 G HN 2.410 nan 8.290 nan 0.000 0.554 159 T N 0.897 115.464 114.554 0.020 0.000 2.781 159 T HA 0.576 4.925 4.350 -0.000 0.000 0.305 159 T C 1.338 176.051 174.700 0.021 0.000 1.001 159 T CA 0.483 62.595 62.100 0.020 0.000 0.950 159 T CB 1.395 70.272 68.868 0.015 0.000 0.955 159 T HN 0.662 nan 8.240 nan 0.000 0.471 160 T N 2.729 117.300 114.554 0.028 0.000 2.701 160 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 160 T C 1.903 176.624 174.700 0.034 0.000 1.040 160 T CA 1.130 63.251 62.100 0.034 0.000 1.147 160 T CB -0.134 68.758 68.868 0.041 0.000 0.865 160 T HN 0.516 nan 8.240 nan 0.000 0.426 161 E N 1.229 121.447 120.200 0.032 0.000 2.086 161 E HA -0.110 4.239 4.350 -0.000 0.000 0.200 161 E C -0.529 176.083 176.600 0.020 0.000 1.012 161 E CA 1.593 58.011 56.400 0.030 0.000 0.812 161 E CB -1.272 28.444 29.700 0.026 0.000 0.743 161 E HN 0.433 nan 8.360 nan 0.000 0.453 162 P HA -0.067 nan 4.420 nan 0.000 0.219 162 P C 0.983 178.276 177.300 -0.011 0.000 1.150 162 P CA 1.033 64.134 63.100 0.001 0.000 0.814 162 P CB 0.110 31.810 31.700 0.001 0.000 0.787 163 I N -1.083 119.480 120.570 -0.011 0.000 2.406 163 I HA -0.107 4.063 4.170 -0.000 0.000 0.249 163 I C 2.249 178.330 176.117 -0.061 0.000 1.122 163 I CA 0.975 62.255 61.300 -0.033 0.000 1.431 163 I CB -0.694 37.295 38.000 -0.018 0.000 1.087 163 I HN -0.115 nan 8.210 nan 0.000 0.424 164 A N 1.128 123.944 122.820 -0.007 0.000 1.930 164 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 164 A C 2.034 179.619 177.584 0.002 0.000 1.175 164 A CA 1.549 53.610 52.037 0.040 0.000 0.627 164 A CB -0.481 18.599 19.000 0.134 0.000 0.815 164 A HN 0.373 nan 8.150 nan 0.000 0.443 165 N N 0.405 119.105 118.700 0.000 0.000 2.250 165 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 165 N C 1.726 177.212 175.510 -0.040 0.000 1.017 165 N CA 1.342 54.392 53.050 -0.000 0.000 0.866 165 N CB -0.474 38.019 38.487 0.009 0.000 0.985 165 N HN 0.434 nan 8.380 nan 0.000 0.429 166 A N 0.064 122.845 122.820 -0.064 0.000 2.168 166 A HA 0.021 4.340 4.320 -0.000 0.000 0.215 166 A C 1.979 179.485 177.584 -0.130 0.000 1.152 166 A CA 0.652 52.643 52.037 -0.077 0.000 0.716 166 A CB -0.144 18.818 19.000 -0.064 0.000 0.794 166 A HN 0.146 nan 8.150 nan 0.000 0.465 167 L N -1.381 119.701 121.223 -0.235 0.000 2.408 167 L HA 0.263 4.602 4.340 -0.000 0.000 0.215 167 L C 1.942 178.573 176.870 -0.398 0.000 1.081 167 L CA 1.338 55.922 54.840 -0.426 0.000 0.840 167 L CB -0.297 41.279 42.059 -0.806 0.000 1.002 167 L HN 0.242 nan 8.230 nan 0.000 0.468 168 K N -0.578 119.689 120.400 -0.220 0.000 2.209 168 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 168 K C 1.392 178.018 176.600 0.043 0.000 1.048 168 K CA 1.215 57.527 56.287 0.042 0.000 0.940 168 K CB 0.234 32.809 32.500 0.126 0.000 0.729 168 K HN 0.110 nan 8.250 nan 0.000 0.451 169 E N -0.999 119.197 120.200 -0.007 0.000 2.474 169 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 169 E C 0.776 177.370 176.600 -0.010 0.000 1.039 169 E CA 0.247 56.647 56.400 -0.000 0.000 0.881 169 E CB 0.670 30.365 29.700 -0.008 0.000 0.970 169 E HN 0.249 nan 8.360 nan 0.000 0.486 170 S N -1.613 114.076 115.700 -0.019 0.000 2.649 170 S HA 0.115 4.585 4.470 -0.000 0.000 0.246 170 S C 0.252 174.844 174.600 -0.013 0.000 1.057 170 S CA -0.588 57.596 58.200 -0.026 0.000 1.051 170 S CB -0.271 62.901 63.200 -0.046 0.000 1.018 170 S HN 0.193 nan 8.310 nan 0.000 0.569 171 Y N 3.504 123.741 120.300 -0.105 0.000 2.526 171 Y HA 0.505 5.054 4.550 -0.000 0.000 0.330 171 Y C 0.108 175.970 175.900 -0.063 0.000 1.156 171 Y CA -0.372 57.678 58.100 -0.083 0.000 1.419 171 Y CB 0.258 38.681 38.460 -0.061 0.000 1.250 171 Y HN 0.391 nan 8.280 nan 0.000 0.540 172 A N 5.834 128.170 122.820 -0.807 0.000 2.350 172 A HA 0.414 4.733 4.320 -0.000 0.000 0.324 172 A C 0.725 177.766 177.584 -0.905 0.000 1.118 172 A CA -0.731 50.937 52.037 -0.614 0.000 0.783 172 A CB 0.908 19.713 19.000 -0.325 0.000 1.236 172 A HN 0.825 nan 8.150 nan 0.000 0.457 173 E N 1.211 121.129 120.200 -0.471 0.000 2.058 173 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 173 E C -0.075 176.448 176.600 -0.127 0.000 0.997 173 E CA 1.423 57.684 56.400 -0.231 0.000 0.801 173 E CB 0.051 29.716 29.700 -0.058 0.000 0.746 173 E HN 0.631 nan 8.360 nan 0.000 0.450 174 N N -0.136 118.496 118.700 -0.113 0.000 2.541 174 N HA 0.246 4.986 4.740 -0.000 0.000 0.297 174 N C -0.995 174.500 175.510 -0.024 0.000 1.503 174 N CA -0.013 53.014 53.050 -0.039 0.000 0.919 174 N CB 0.887 39.363 38.487 -0.019 0.000 1.305 174 N HN 0.042 nan 8.380 nan 0.000 0.501 175 A N 0.410 123.192 122.820 -0.063 0.000 2.531 175 A HA 0.323 4.642 4.320 -0.000 0.000 0.236 175 A C 1.086 178.707 177.584 0.061 0.000 1.062 175 A CA -0.079 51.932 52.037 -0.042 0.000 0.760 175 A CB 0.079 19.015 19.000 -0.106 0.000 0.995 175 A HN 0.413 nan 8.150 nan 0.000 0.501 176 S N 1.688 117.401 115.700 0.022 0.000 2.640 176 S HA 0.291 4.761 4.470 -0.000 0.000 0.262 176 S C 1.133 175.689 174.600 -0.073 0.000 1.232 176 S CA 0.062 58.290 58.200 0.047 0.000 0.988 176 S CB 0.227 63.434 63.200 0.011 0.000 1.034 176 S HN 1.016 nan 8.310 nan 0.000 0.569 177 L N 1.282 122.434 121.223 -0.118 0.000 1.988 177 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 177 L C 2.818 179.558 176.870 -0.217 0.000 1.071 177 L CA 2.810 57.462 54.840 -0.314 0.000 0.744 177 L CB -1.806 40.143 42.059 -0.183 0.000 0.893 177 L HN 1.060 nan 8.230 nan 0.000 0.433 178 T N -3.899 110.585 114.554 -0.117 0.000 2.803 178 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 178 T C 1.704 176.353 174.700 -0.086 0.000 1.052 178 T CA 1.524 63.572 62.100 -0.087 0.000 1.136 178 T CB -0.613 68.223 68.868 -0.054 0.000 0.864 178 T HN 0.423 nan 8.240 nan 0.000 0.467 179 D N 1.589 121.936 120.400 -0.088 0.000 2.110 179 D HA 0.098 4.738 4.640 -0.000 0.000 0.202 179 D C 2.573 178.818 176.300 -0.092 0.000 0.975 179 D CA 1.264 55.216 54.000 -0.079 0.000 0.839 179 D CB -0.244 40.515 40.800 -0.069 0.000 0.996 179 D HN 0.515 nan 8.370 nan 0.000 0.464 180 A N 1.707 124.455 122.820 -0.119 0.000 1.972 180 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 180 A C 2.170 179.689 177.584 -0.109 0.000 1.169 180 A CA 0.720 52.691 52.037 -0.111 0.000 0.635 180 A CB -0.584 18.328 19.000 -0.146 0.000 0.810 180 A HN 0.230 nan 8.150 nan 0.000 0.446 181 L N -0.453 120.687 121.223 -0.138 0.000 2.027 181 L HA -0.116 4.223 4.340 -0.000 0.000 0.206 181 L C 2.529 179.357 176.870 -0.069 0.000 1.074 181 L CA 2.254 57.031 54.840 -0.106 0.000 0.745 181 L CB -0.745 41.246 42.059 -0.113 0.000 0.898 181 L HN 0.539 nan 8.230 nan 0.000 0.433 182 R N -0.053 120.408 120.500 -0.066 0.000 2.096 182 R HA -0.155 4.184 4.340 -0.000 0.000 0.235 182 R C 2.297 178.569 176.300 -0.047 0.000 1.127 182 R CA 1.475 57.544 56.100 -0.050 0.000 0.968 182 R CB -0.204 30.067 30.300 -0.049 0.000 0.861 182 R HN 0.414 nan 8.270 nan 0.000 0.440 183 I N 0.458 120.997 120.570 -0.052 0.000 2.315 183 I HA -0.189 3.980 4.170 -0.000 0.000 0.248 183 I C 2.456 178.543 176.117 -0.051 0.000 1.117 183 I CA 1.112 62.382 61.300 -0.049 0.000 1.404 183 I CB -0.236 37.737 38.000 -0.045 0.000 1.071 183 I HN 0.270 nan 8.210 nan 0.000 0.419 184 A N 0.310 123.103 122.820 -0.045 0.000 1.897 184 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 184 A C 2.375 179.938 177.584 -0.035 0.000 1.181 184 A CA 1.239 53.251 52.037 -0.042 0.000 0.620 184 A CB -0.772 18.210 19.000 -0.030 0.000 0.821 184 A HN 0.206 nan 8.150 nan 0.000 0.443 185 V N 0.006 119.901 119.914 -0.031 0.000 2.427 185 V HA -0.206 3.913 4.120 -0.000 0.000 0.248 185 V C 3.004 179.083 176.094 -0.026 0.000 1.051 185 V CA 1.769 64.055 62.300 -0.023 0.000 1.048 185 V CB -1.203 30.607 31.823 -0.022 0.000 0.666 185 V HN 0.590 nan 8.190 nan 0.000 0.456 186 A N 0.205 123.005 122.820 -0.032 0.000 1.902 186 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 186 A C 2.397 179.959 177.584 -0.037 0.000 1.181 186 A CA 1.975 53.992 52.037 -0.033 0.000 0.623 186 A CB -0.735 18.243 19.000 -0.037 0.000 0.818 186 A HN 0.558 nan 8.150 nan 0.000 0.443 187 A N -1.164 121.626 122.820 -0.049 0.000 2.014 187 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 187 A C 1.954 179.512 177.584 -0.043 0.000 1.163 187 A CA 1.466 53.466 52.037 -0.061 0.000 0.652 187 A CB -0.391 18.550 19.000 -0.099 0.000 0.808 187 A HN 0.471 nan 8.150 nan 0.000 0.449 188 L N -0.524 120.680 121.223 -0.031 0.000 2.395 188 L HA 0.085 4.425 4.340 -0.000 0.000 0.218 188 L C 2.242 179.106 176.870 -0.011 0.000 1.130 188 L CA 1.098 55.928 54.840 -0.016 0.000 0.826 188 L CB -0.454 41.600 42.059 -0.008 0.000 0.941 188 L HN 0.295 nan 8.230 nan 0.000 0.451 189 R N -0.741 119.750 120.500 -0.014 0.000 2.153 189 R HA 0.131 4.470 4.340 -0.000 0.000 0.218 189 R C 1.238 177.533 176.300 -0.009 0.000 1.072 189 R CA 0.740 56.834 56.100 -0.010 0.000 0.990 189 R CB -0.198 30.095 30.300 -0.012 0.000 0.889 189 R HN 0.328 nan 8.270 nan 0.000 0.452 190 A N 1.345 124.157 122.820 -0.013 0.000 2.958 190 A HA 0.381 4.701 4.320 -0.000 0.000 0.247 190 A C 0.227 177.808 177.584 -0.005 0.000 1.679 190 A CA 0.512 52.542 52.037 -0.011 0.000 1.345 190 A CB -0.415 18.576 19.000 -0.016 0.000 1.013 190 A HN 0.374 nan 8.150 nan 0.000 0.641 204 G N 0.716 109.516 108.800 0.000 0.000 3.253 204 G HA2 0.443 4.402 3.960 -0.000 0.000 0.175 204 G HA3 0.443 4.402 3.960 -0.000 0.000 0.175 204 G C 0.879 175.781 174.900 0.003 0.000 1.098 204 G CA 0.404 45.504 45.100 -0.000 0.000 0.790 204 G HN -0.008 nan 8.290 nan 0.000 0.648 205 V N 1.560 121.475 119.914 0.002 0.000 2.313 205 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 205 V C 3.230 179.329 176.094 0.008 0.000 1.070 205 V CA 2.966 65.268 62.300 0.005 0.000 1.057 205 V CB -1.203 30.621 31.823 0.002 0.000 0.653 205 V HN 0.760 nan 8.190 nan 0.000 0.450 206 A N 0.110 122.934 122.820 0.007 0.000 2.067 206 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 206 A C 2.136 179.726 177.584 0.010 0.000 1.156 206 A CA 1.462 53.503 52.037 0.007 0.000 0.683 206 A CB -0.285 18.718 19.000 0.004 0.000 0.808 206 A HN 0.732 nan 8.150 nan 0.000 0.455 207 S N -1.461 114.246 115.700 0.011 0.000 2.663 207 S HA 0.604 5.073 4.470 -0.000 0.000 0.243 207 S C -0.111 174.501 174.600 0.020 0.000 1.009 207 S CA -0.484 57.724 58.200 0.014 0.000 0.988 207 S CB -0.283 62.923 63.200 0.011 0.000 0.896 207 S HN 0.233 nan 8.310 nan 0.000 0.502 208 L N 1.326 122.562 121.223 0.022 0.000 2.381 208 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 208 L C -0.559 176.334 176.870 0.039 0.000 0.997 208 L CA -0.423 54.435 54.840 0.029 0.000 0.818 208 L CB 2.417 44.488 42.059 0.020 0.000 1.310 208 L HN 0.236 nan 8.230 nan 0.000 0.416 209 E N 2.354 122.586 120.200 0.053 0.000 2.185 209 E HA 0.555 4.905 4.350 -0.000 0.000 0.261 209 E C -1.785 174.862 176.600 0.078 0.000 0.879 209 E CA -0.494 55.948 56.400 0.070 0.000 0.756 209 E CB 2.062 31.816 29.700 0.090 0.000 1.152 209 E HN 0.284 nan 8.360 nan 0.000 0.416 210 V N 2.532 122.485 119.914 0.065 0.000 2.656 210 V HA 0.881 5.001 4.120 -0.000 0.000 0.307 210 V C -0.562 175.556 176.094 0.041 0.000 1.051 210 V CA -0.518 61.820 62.300 0.062 0.000 0.893 210 V CB 1.610 33.447 31.823 0.023 0.000 0.999 210 V HN 0.800 nan 8.190 nan 0.000 0.426 211 A N 3.482 126.344 122.820 0.069 0.000 2.604 211 A HA 0.943 5.263 4.320 -0.000 0.000 0.295 211 A C -1.116 176.503 177.584 0.059 0.000 1.067 211 A CA -0.436 51.563 52.037 -0.063 0.000 0.683 211 A CB 2.104 20.960 19.000 -0.239 0.000 1.281 211 A HN 1.587 nan 8.150 nan 0.000 0.407 212 V N -1.181 118.683 119.914 -0.082 0.000 3.001 212 V HA 0.793 4.913 4.120 -0.000 0.000 0.314 212 V C -0.635 175.506 176.094 0.078 0.000 1.099 212 V CA -0.857 61.487 62.300 0.073 0.000 0.989 212 V CB 1.811 33.705 31.823 0.118 0.000 1.040 212 V HN 0.787 nan 8.190 nan 0.000 0.434 213 L N 2.373 123.712 121.223 0.192 0.000 2.321 213 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 213 L C -0.504 176.435 176.870 0.113 0.000 1.050 213 L CA -0.202 54.766 54.840 0.214 0.000 0.893 213 L CB 0.827 43.049 42.059 0.273 0.000 1.272 213 L HN 0.814 nan 8.230 nan 0.000 0.435 214 D N 2.430 122.891 120.400 0.101 0.000 2.352 214 D HA 0.171 4.810 4.640 -0.000 0.000 0.245 214 D C 1.004 177.342 176.300 0.064 0.000 1.224 214 D CA -0.035 54.011 54.000 0.075 0.000 0.879 214 D CB 1.786 42.638 40.800 0.087 0.000 1.057 214 D HN 0.518 nan 8.370 nan 0.000 0.491 215 A N 4.385 127.218 122.820 0.022 0.000 2.248 215 A HA -0.124 4.196 4.320 -0.000 0.000 0.210 215 A C 1.740 179.400 177.584 0.125 0.000 1.174 215 A CA 0.457 52.523 52.037 0.048 0.000 0.750 215 A CB -0.372 18.621 19.000 -0.011 0.000 0.780 215 A HN 0.683 nan 8.150 nan 0.000 0.478 216 N N -0.130 118.651 118.700 0.134 0.000 2.280 216 N HA 0.024 4.763 4.740 -0.000 0.000 0.192 216 N C -0.116 175.529 175.510 0.224 0.000 1.109 216 N CA -0.084 53.102 53.050 0.228 0.000 0.855 216 N CB 0.163 38.741 38.487 0.151 0.000 0.974 216 N HN 0.445 nan 8.380 nan 0.000 0.482 217 R N 0.853 121.427 120.500 0.123 0.000 2.459 217 R HA 0.197 4.537 4.340 -0.000 0.000 0.281 217 R C -1.637 174.598 176.300 -0.108 0.000 1.050 217 R CA -1.465 54.633 56.100 -0.003 0.000 1.055 217 R CB 0.684 30.997 30.300 0.023 0.000 1.045 217 R HN 0.001 nan 8.270 nan 0.000 0.495 218 P HA -0.158 nan 4.420 nan 0.000 0.215 218 P C 0.838 178.080 177.300 -0.098 0.000 1.157 218 P CA 1.549 64.393 63.100 -0.427 0.000 0.874 218 P CB 0.293 31.780 31.700 -0.355 0.000 0.790 219 R N -2.328 118.148 120.500 -0.041 0.000 3.609 219 R HA 0.229 4.569 4.340 -0.000 0.000 0.149 219 R C 0.230 176.544 176.300 0.023 0.000 0.948 219 R CA -0.162 55.949 56.100 0.019 0.000 1.014 219 R CB 0.493 30.794 30.300 0.002 0.000 1.404 219 R HN -0.131 nan 8.270 nan 0.000 0.493 220 R N 1.212 121.720 120.500 0.013 0.000 2.272 220 R HA 0.231 4.571 4.340 -0.000 0.000 0.334 220 R C 0.456 176.809 176.300 0.089 0.000 1.117 220 R CA 0.172 56.299 56.100 0.044 0.000 0.966 220 R CB 1.371 31.694 30.300 0.038 0.000 1.049 220 R HN 0.356 nan 8.270 nan 0.000 0.477 221 A N 4.348 127.240 122.820 0.120 0.000 2.014 221 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 221 A C 0.607 178.307 177.584 0.194 0.000 1.163 221 A CA 0.399 52.520 52.037 0.140 0.000 0.652 221 A CB -0.076 19.005 19.000 0.135 0.000 0.808 221 A HN 0.623 nan 8.150 nan 0.000 0.449 222 F N 0.909 120.917 119.950 0.097 0.000 2.538 222 F HA 0.414 4.941 4.527 -0.000 0.000 0.371 222 F C 0.690 176.548 175.800 0.096 0.000 1.087 222 F CA 0.282 58.354 58.000 0.121 0.000 1.250 222 F CB 0.297 39.362 39.000 0.108 0.000 1.110 222 F HN 0.150 nan 8.300 nan 0.000 0.570 223 R N 5.894 126.139 120.500 -0.426 0.000 2.548 223 R HA 0.374 4.714 4.340 -0.000 0.000 0.280 223 R C -1.165 174.887 176.300 -0.413 0.000 1.061 223 R CA -0.867 55.083 56.100 -0.251 0.000 0.915 223 R CB 1.352 31.600 30.300 -0.087 0.000 1.210 223 R HN 0.731 nan 8.270 nan 0.000 0.442 224 R N 3.880 124.245 120.500 -0.225 0.000 2.349 224 R HA 0.416 4.755 4.340 -0.000 0.000 0.299 224 R C -0.270 175.992 176.300 -0.064 0.000 1.027 224 R CA -0.376 55.640 56.100 -0.140 0.000 0.958 224 R CB 1.106 31.407 30.300 0.002 0.000 1.047 224 R HN 0.451 nan 8.270 nan 0.000 0.468 225 I N 3.075 123.616 120.570 -0.048 0.000 2.388 225 I HA 0.178 4.347 4.170 -0.000 0.000 0.281 225 I C 0.109 176.222 176.117 -0.006 0.000 1.046 225 I CA -0.357 60.928 61.300 -0.025 0.000 1.187 225 I CB 1.255 39.236 38.000 -0.032 0.000 1.351 225 I HN 0.643 nan 8.210 nan 0.000 0.472 226 T N 1.157 115.713 114.554 0.003 0.000 2.930 226 T HA 0.788 5.138 4.350 -0.000 0.000 0.290 226 T C 0.821 175.526 174.700 0.008 0.000 1.052 226 T CA -0.056 62.051 62.100 0.012 0.000 1.017 226 T CB 1.961 70.842 68.868 0.022 0.000 1.137 226 T HN 0.782 nan 8.240 nan 0.000 0.511 227 G N 1.543 110.349 108.800 0.009 0.000 2.690 227 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.334 227 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.334 227 G C 1.343 176.244 174.900 0.003 0.000 1.250 227 G CA 1.504 46.608 45.100 0.007 0.000 0.994 227 G HN 1.444 nan 8.290 nan 0.000 0.549 228 S N 0.510 116.212 115.700 0.003 0.000 2.370 228 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 228 S C 2.779 177.379 174.600 -0.001 0.000 1.033 228 S CA 2.403 60.604 58.200 0.001 0.000 1.011 228 S CB -0.686 62.516 63.200 0.002 0.000 0.852 228 S HN 1.772 nan 8.310 nan 0.000 0.457 229 A N 0.630 123.450 122.820 -0.001 0.000 2.014 229 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 229 A C 2.035 179.614 177.584 -0.009 0.000 1.163 229 A CA 1.283 53.317 52.037 -0.004 0.000 0.652 229 A CB -0.571 18.427 19.000 -0.003 0.000 0.808 229 A HN 0.555 nan 8.150 nan 0.000 0.449 230 L N -0.796 120.422 121.223 -0.008 0.000 2.240 230 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 230 L C 2.220 179.082 176.870 -0.012 0.000 1.106 230 L CA 1.517 56.350 54.840 -0.012 0.000 0.793 230 L CB -0.506 41.549 42.059 -0.006 0.000 0.927 230 L HN 0.336 nan 8.230 nan 0.000 0.446 231 Q N -0.015 119.780 119.800 -0.009 0.000 2.084 231 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 231 Q C 1.912 177.905 176.000 -0.012 0.000 0.978 231 Q CA 1.589 57.387 55.803 -0.009 0.000 0.844 231 Q CB -0.357 28.378 28.738 -0.006 0.000 0.898 231 Q HN 0.621 nan 8.270 nan 0.000 0.426 232 A N -0.226 122.587 122.820 -0.012 0.000 2.261 232 A HA 0.025 4.344 4.320 -0.000 0.000 0.208 232 A C 1.419 178.992 177.584 -0.018 0.000 1.223 232 A CA 0.415 52.445 52.037 -0.013 0.000 0.833 232 A CB -0.099 18.895 19.000 -0.010 0.000 0.830 232 A HN 0.193 nan 8.150 nan 0.000 0.483 233 L N -1.420 119.789 121.223 -0.023 0.000 2.781 233 L HA 0.327 4.667 4.340 -0.000 0.000 0.245 233 L C -0.025 176.824 176.870 -0.034 0.000 1.118 233 L CA 0.536 55.357 54.840 -0.033 0.000 0.918 233 L CB 0.451 42.485 42.059 -0.041 0.000 1.246 233 L HN 0.473 nan 8.230 nan 0.000 0.526 234 L N 0.000 121.207 121.223 -0.026 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 234 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502