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_D DATA FIRST_RESID 9 DATA SEQUENCE PEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAGXXXXXXX XXXXXGVASL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.312 177.300 0.021 0.000 1.155 9 P CA 0.000 63.106 63.100 0.010 0.000 0.800 9 P CB 0.000 31.708 31.700 0.013 0.000 0.726 10 E N 0.685 120.897 120.200 0.021 0.000 2.340 10 E HA -0.053 4.297 4.350 -0.000 0.000 0.198 10 E C 1.579 178.198 176.600 0.032 0.000 0.961 10 E CA 0.647 57.066 56.400 0.031 0.000 0.905 10 E CB 0.580 30.297 29.700 0.028 0.000 0.884 10 E HN 0.520 nan 8.360 nan 0.000 0.491 11 Q N -0.015 119.797 119.800 0.020 0.000 2.123 11 Q HA 0.019 4.358 4.340 -0.000 0.000 0.199 11 Q C 1.985 177.991 176.000 0.011 0.000 0.966 11 Q CA 1.207 57.019 55.803 0.016 0.000 0.845 11 Q CB -0.209 28.534 28.738 0.009 0.000 0.907 11 Q HN 0.104 nan 8.270 nan 0.000 0.439 12 A N 1.368 124.188 122.820 -0.000 0.000 1.898 12 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 12 A C 2.227 179.795 177.584 -0.026 0.000 1.181 12 A CA 1.402 53.424 52.037 -0.024 0.000 0.620 12 A CB -0.473 18.504 19.000 -0.038 0.000 0.819 12 A HN 0.360 nan 8.150 nan 0.000 0.442 13 M N -1.068 118.544 119.600 0.019 0.000 2.159 13 M HA -0.091 4.388 4.480 -0.000 0.000 0.263 13 M C 2.280 178.672 176.300 0.153 0.000 1.063 13 M CA 1.392 56.750 55.300 0.096 0.000 1.110 13 M CB -0.798 31.882 32.600 0.134 0.000 1.374 13 M HN 0.455 nan 8.290 nan 0.000 0.411 14 R N -0.170 120.388 120.500 0.097 0.000 2.075 14 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 14 R C 1.904 178.249 176.300 0.074 0.000 1.114 14 R CA 0.981 57.139 56.100 0.097 0.000 0.972 14 R CB 0.098 30.436 30.300 0.064 0.000 0.869 14 R HN 0.443 nan 8.270 nan 0.000 0.437 15 E N -0.267 119.955 120.200 0.036 0.000 2.152 15 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 15 E C 2.072 178.671 176.600 -0.001 0.000 0.983 15 E CA 0.784 57.191 56.400 0.012 0.000 0.818 15 E CB 0.127 29.824 29.700 -0.005 0.000 0.758 15 E HN 0.241 nan 8.360 nan 0.000 0.467 16 R N 0.196 120.688 120.500 -0.014 0.000 2.073 16 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 16 R C 2.578 178.931 176.300 0.089 0.000 1.120 16 R CA 1.062 57.126 56.100 -0.060 0.000 0.967 16 R CB -0.252 29.854 30.300 -0.324 0.000 0.862 16 R HN -0.027 nan 8.270 nan 0.000 0.436 17 S N 0.434 116.281 115.700 0.245 0.000 2.399 17 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 17 S C 1.729 176.321 174.600 -0.013 0.000 1.022 17 S CA 1.374 59.749 58.200 0.291 0.000 0.983 17 S CB 0.005 63.449 63.200 0.408 0.000 0.803 17 S HN 0.190 nan 8.310 nan 0.000 0.480 18 E N 0.972 121.179 120.200 0.012 0.000 2.076 18 E HA 0.080 4.430 4.350 -0.000 0.000 0.190 18 E C 1.925 178.487 176.600 -0.064 0.000 0.979 18 E CA 0.614 57.000 56.400 -0.024 0.000 0.807 18 E CB -0.393 29.310 29.700 0.005 0.000 0.761 18 E HN 0.504 nan 8.360 nan 0.000 0.454 19 L N -0.384 120.807 121.223 -0.055 0.000 2.046 19 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 19 L C 2.102 178.917 176.870 -0.091 0.000 1.077 19 L CA 1.544 56.352 54.840 -0.054 0.000 0.747 19 L CB -0.252 41.786 42.059 -0.034 0.000 0.896 19 L HN 0.231 nan 8.230 nan 0.000 0.432 20 A N -0.506 122.209 122.820 -0.175 0.000 1.872 20 A HA -0.204 4.115 4.320 -0.000 0.000 0.214 20 A C 2.400 179.775 177.584 -0.349 0.000 1.187 20 A CA 1.325 53.190 52.037 -0.285 0.000 0.614 20 A CB -0.567 18.134 19.000 -0.497 0.000 0.826 20 A HN 0.401 nan 8.150 nan 0.000 0.442 21 R N 0.012 120.251 120.500 -0.435 0.000 2.105 21 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 21 R C 1.951 178.199 176.300 -0.086 0.000 1.135 21 R CA 1.743 57.706 56.100 -0.229 0.000 0.967 21 R CB -0.192 30.032 30.300 -0.127 0.000 0.861 21 R HN 0.500 nan 8.270 nan 0.000 0.442 22 K N -1.128 119.227 120.400 -0.075 0.000 2.155 22 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 22 K C 1.960 178.548 176.600 -0.021 0.000 1.052 22 K CA 1.139 57.407 56.287 -0.033 0.000 0.948 22 K CB -0.085 32.400 32.500 -0.026 0.000 0.728 22 K HN 0.305 nan 8.250 nan 0.000 0.448 23 G N 1.196 109.978 108.800 -0.030 0.000 2.421 23 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.217 23 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.217 23 G C 1.459 176.369 174.900 0.017 0.000 1.143 23 G CA 0.397 45.494 45.100 -0.005 0.000 0.784 23 G HN 0.118 nan 8.290 nan 0.000 0.541 24 I N 1.155 121.731 120.570 0.011 0.000 2.406 24 I HA -0.024 4.146 4.170 -0.000 0.000 0.249 24 I C 3.149 179.287 176.117 0.035 0.000 1.122 24 I CA 0.784 62.107 61.300 0.039 0.000 1.431 24 I CB -0.063 37.968 38.000 0.051 0.000 1.087 24 I HN 0.202 nan 8.210 nan 0.000 0.424 25 A N 0.694 123.526 122.820 0.021 0.000 2.015 25 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 25 A C 2.311 179.908 177.584 0.022 0.000 1.163 25 A CA 1.268 53.318 52.037 0.022 0.000 0.646 25 A CB -0.444 18.565 19.000 0.015 0.000 0.806 25 A HN 0.304 nan 8.150 nan 0.000 0.448 26 R N -0.835 119.679 120.500 0.022 0.000 2.276 26 R HA 0.295 4.635 4.340 -0.000 0.000 0.196 26 R C 0.799 177.119 176.300 0.033 0.000 0.961 26 R CA 0.427 56.541 56.100 0.023 0.000 1.024 26 R CB -0.020 30.291 30.300 0.017 0.000 0.940 26 R HN 0.481 nan 8.270 nan 0.000 0.480 27 A N 0.925 123.772 122.820 0.045 0.000 2.264 27 A HA 0.356 4.675 4.320 -0.000 0.000 0.304 27 A C -0.419 177.198 177.584 0.054 0.000 1.100 27 A CA -0.536 51.538 52.037 0.063 0.000 0.839 27 A CB 0.587 19.645 19.000 0.096 0.000 1.121 27 A HN 0.086 nan 8.150 nan 0.000 0.496 28 K N 0.443 120.879 120.400 0.061 0.000 2.276 28 K HA 0.333 4.653 4.320 -0.000 0.000 0.259 28 K C -0.043 176.579 176.600 0.037 0.000 1.001 28 K CA 0.090 56.405 56.287 0.047 0.000 0.927 28 K CB 0.474 33.005 32.500 0.051 0.000 0.969 28 K HN 0.623 nan 8.250 nan 0.000 0.490 29 S N 0.623 116.339 115.700 0.026 0.000 2.616 29 S HA 0.411 4.880 4.470 -0.000 0.000 0.277 29 S C -0.642 173.966 174.600 0.014 0.000 1.234 29 S CA -0.950 57.261 58.200 0.018 0.000 1.028 29 S CB 1.239 64.450 63.200 0.017 0.000 0.988 29 S HN 0.274 nan 8.310 nan 0.000 0.522 30 V N 2.406 122.324 119.914 0.007 0.000 2.760 30 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 30 V C -0.511 175.608 176.094 0.041 0.000 1.077 30 V CA -0.877 61.432 62.300 0.015 0.000 0.910 30 V CB 1.657 33.461 31.823 -0.033 0.000 1.008 30 V HN 0.765 nan 8.190 nan 0.000 0.424 31 V N 0.860 120.815 119.914 0.069 0.000 2.680 31 V HA 1.050 5.170 4.120 -0.000 0.000 0.309 31 V C -0.134 176.033 176.094 0.122 0.000 1.052 31 V CA -0.858 61.491 62.300 0.082 0.000 0.908 31 V CB 1.698 33.547 31.823 0.042 0.000 1.001 31 V HN 1.288 nan 8.190 nan 0.000 0.431 32 A N 5.390 128.279 122.820 0.114 0.000 2.353 32 A HA 0.943 5.263 4.320 -0.000 0.000 0.299 32 A C -0.930 176.672 177.584 0.030 0.000 1.089 32 A CA -0.581 51.478 52.037 0.037 0.000 0.736 32 A CB 1.220 20.281 19.000 0.101 0.000 1.195 32 A HN 1.848 nan 8.150 nan 0.000 0.447 33 L N -0.010 121.209 121.223 -0.007 0.000 2.393 33 L HA 0.995 5.335 4.340 -0.000 0.000 0.260 33 L C 0.005 176.958 176.870 0.138 0.000 1.002 33 L CA -0.927 53.989 54.840 0.128 0.000 0.818 33 L CB 1.552 43.752 42.059 0.235 0.000 1.369 33 L HN 0.775 nan 8.230 nan 0.000 0.412 34 A N 1.380 124.348 122.820 0.247 0.000 2.363 34 A HA 0.686 5.006 4.320 -0.000 0.000 0.270 34 A C -0.741 177.036 177.584 0.321 0.000 1.121 34 A CA -0.042 52.140 52.037 0.242 0.000 0.800 34 A CB -0.066 19.063 19.000 0.215 0.000 1.052 34 A HN 1.029 nan 8.150 nan 0.000 0.493 35 Y N -0.857 119.468 120.300 0.043 0.000 2.876 35 Y HA 0.670 5.220 4.550 -0.000 0.000 0.317 35 Y C 1.128 177.029 175.900 0.001 0.000 1.369 35 Y CA -0.368 57.737 58.100 0.008 0.000 1.101 35 Y CB 0.761 39.212 38.460 -0.016 0.000 1.346 35 Y HN 0.624 nan 8.280 nan 0.000 0.505 36 A N 0.669 123.350 122.820 -0.231 0.000 1.877 36 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 36 A C 1.837 179.120 177.584 -0.502 0.000 1.186 36 A CA 1.815 53.683 52.037 -0.282 0.000 0.620 36 A CB -1.676 17.260 19.000 -0.106 0.000 0.822 36 A HN 1.160 nan 8.150 nan 0.000 0.443 37 G N -2.131 106.066 108.800 -1.006 0.000 3.314 37 G HA2 0.473 4.433 3.960 -0.000 0.000 0.238 37 G HA3 0.473 4.433 3.960 -0.000 0.000 0.238 37 G C 0.656 175.170 174.900 -0.643 0.000 1.184 37 G CA 0.731 45.421 45.100 -0.684 0.000 0.806 37 G HN 1.443 nan 8.290 nan 0.000 0.536 38 G N -1.247 107.107 108.800 -0.743 0.000 2.181 38 G HA2 0.148 4.108 3.960 -0.000 0.000 0.098 38 G HA3 0.148 4.108 3.960 -0.000 0.000 0.098 38 G C -1.348 173.542 174.900 -0.016 0.000 1.237 38 G CA 0.004 44.962 45.100 -0.238 0.000 1.238 38 G HN 0.636 nan 8.290 nan 0.000 0.468 39 V N 0.812 120.805 119.914 0.130 0.000 2.735 39 V HA 0.780 4.900 4.120 -0.000 0.000 0.310 39 V C -0.703 175.360 176.094 -0.051 0.000 1.061 39 V CA -0.561 61.754 62.300 0.024 0.000 0.913 39 V CB 1.650 33.349 31.823 -0.206 0.000 1.005 39 V HN 1.049 nan 8.190 nan 0.000 0.428 40 L N 4.105 125.214 121.223 -0.191 0.000 2.346 40 L HA 0.755 5.095 4.340 -0.000 0.000 0.276 40 L C -1.516 175.160 176.870 -0.322 0.000 1.006 40 L CA 0.117 54.809 54.840 -0.246 0.000 0.817 40 L CB 1.501 43.391 42.059 -0.282 0.000 1.272 40 L HN 0.462 nan 8.230 nan 0.000 0.421 41 F N 4.690 124.651 119.950 0.018 0.000 2.449 41 F HA 0.677 5.204 4.527 -0.000 0.000 0.342 41 F C -0.382 175.421 175.800 0.006 0.000 1.127 41 F CA -0.729 57.291 58.000 0.034 0.000 0.975 41 F CB 2.055 41.105 39.000 0.082 0.000 1.146 41 F HN 0.120 nan 8.300 nan 0.000 0.444 42 V N 2.962 122.989 119.914 0.189 0.000 2.577 42 V HA 0.876 4.996 4.120 -0.000 0.000 0.303 42 V C -0.545 175.601 176.094 0.087 0.000 1.042 42 V CA -0.811 61.548 62.300 0.098 0.000 0.872 42 V CB 1.494 33.340 31.823 0.038 0.000 0.998 42 V HN 0.895 nan 8.190 nan 0.000 0.423 43 A N 3.127 125.990 122.820 0.071 0.000 2.435 43 A HA 0.766 5.086 4.320 -0.000 0.000 0.304 43 A C -0.564 177.046 177.584 0.043 0.000 1.064 43 A CA -0.649 51.419 52.037 0.052 0.000 0.727 43 A CB 1.567 20.595 19.000 0.047 0.000 1.284 43 A HN 0.813 nan 8.150 nan 0.000 0.415 44 E N 1.238 121.460 120.200 0.037 0.000 1.996 44 E HA 0.281 4.631 4.350 -0.000 0.000 0.280 44 E C -0.998 175.628 176.600 0.043 0.000 1.092 44 E CA -0.118 56.302 56.400 0.033 0.000 0.862 44 E CB 0.190 29.906 29.700 0.027 0.000 1.066 44 E HN 0.505 nan 8.360 nan 0.000 0.396 45 N N 5.526 124.251 118.700 0.042 0.000 2.571 45 N HA 0.203 4.943 4.740 -0.000 0.000 0.286 45 N C -2.222 173.306 175.510 0.029 0.000 1.138 45 N CA -1.574 51.505 53.050 0.047 0.000 0.859 45 N CB 1.608 40.137 38.487 0.070 0.000 1.414 45 N HN 0.202 nan 8.380 nan 0.000 0.529 46 P HA -0.031 nan 4.420 nan 0.000 0.222 46 P C 0.278 177.577 177.300 -0.002 0.000 1.153 46 P CA 0.374 63.478 63.100 0.007 0.000 0.798 46 P CB 0.340 32.041 31.700 0.002 0.000 0.796 47 S N -0.008 115.687 115.700 -0.009 0.000 2.564 47 S HA 0.131 4.600 4.470 -0.000 0.000 0.278 47 S C 1.181 175.775 174.600 -0.010 0.000 1.333 47 S CA -0.447 57.736 58.200 -0.028 0.000 1.048 47 S CB 0.524 63.682 63.200 -0.070 0.000 0.900 47 S HN -0.028 nan 8.310 nan 0.000 0.505 48 R N 2.200 122.692 120.500 -0.014 0.000 2.290 48 R HA 0.216 4.555 4.340 -0.000 0.000 0.197 48 R C 1.364 177.667 176.300 0.004 0.000 0.913 48 R CA 0.537 56.639 56.100 0.003 0.000 1.040 48 R CB 0.036 30.337 30.300 0.002 0.000 0.992 48 R HN 0.626 nan 8.270 nan 0.000 0.500 49 S N -0.094 115.592 115.700 -0.023 0.000 2.591 49 S HA 0.231 4.700 4.470 -0.000 0.000 0.235 49 S C 0.318 174.895 174.600 -0.038 0.000 1.074 49 S CA -0.160 58.024 58.200 -0.027 0.000 0.925 49 S CB 0.405 63.573 63.200 -0.053 0.000 0.818 49 S HN 0.112 nan 8.310 nan 0.000 0.535 50 L N 4.006 125.146 121.223 -0.137 0.000 2.363 50 L HA 0.249 4.589 4.340 -0.000 0.000 0.286 50 L C -0.140 176.770 176.870 0.066 0.000 1.106 50 L CA -0.305 54.376 54.840 -0.265 0.000 0.859 50 L CB 0.108 41.715 42.059 -0.753 0.000 1.223 50 L HN 0.198 nan 8.230 nan 0.000 0.446 51 Q N 3.578 123.554 119.800 0.294 0.000 2.288 51 Q HA 0.176 4.516 4.340 -0.000 0.000 0.254 51 Q C 0.157 176.469 176.000 0.520 0.000 0.932 51 Q CA -0.086 55.920 55.803 0.339 0.000 0.902 51 Q CB 1.843 30.743 28.738 0.270 0.000 1.203 51 Q HN 0.544 nan 8.270 nan 0.000 0.415 52 K N 1.160 121.767 120.400 0.346 0.000 2.367 52 K HA 0.301 4.621 4.320 -0.000 0.000 0.195 52 K C 0.334 176.954 176.600 0.033 0.000 1.060 52 K CA 0.314 56.733 56.287 0.219 0.000 1.022 52 K CB 0.774 33.325 32.500 0.084 0.000 0.894 52 K HN 0.453 nan 8.250 nan 0.000 0.540 53 I N 0.254 120.884 120.570 0.101 0.000 2.569 53 I HA 0.229 4.399 4.170 -0.000 0.000 0.296 53 I C -0.431 175.765 176.117 0.132 0.000 1.028 53 I CA -0.674 60.639 61.300 0.022 0.000 1.082 53 I CB 2.144 40.164 38.000 0.032 0.000 1.264 53 I HN -0.157 nan 8.210 nan 0.000 0.429 54 S N 3.450 119.144 115.700 -0.010 0.000 2.588 54 S HA 0.299 4.769 4.470 -0.000 0.000 0.269 54 S C -1.409 172.700 174.600 -0.819 0.000 1.157 54 S CA -0.729 57.262 58.200 -0.348 0.000 0.824 54 S CB 1.696 64.815 63.200 -0.135 0.000 1.126 54 S HN 0.673 nan 8.310 nan 0.000 0.464 55 E N 1.707 121.191 120.200 -1.194 0.000 2.313 55 E HA 0.382 4.732 4.350 -0.000 0.000 0.276 55 E C 0.126 176.556 176.600 -0.282 0.000 1.031 55 E CA -0.279 55.624 56.400 -0.828 0.000 0.857 55 E CB 0.669 29.981 29.700 -0.647 0.000 1.040 55 E HN 0.630 nan 8.360 nan 0.000 0.408 56 L N 3.577 124.764 121.223 -0.059 0.000 2.435 56 L HA 0.258 4.598 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 0.059 54.938 54.840 0.063 0.000 0.833 56 L CB 0.401 42.556 42.059 0.160 0.000 1.081 56 L HN 0.602 nan 8.230 nan 0.000 0.485 57 Y N -0.986 119.334 120.300 0.033 0.000 2.900 57 Y HA 0.127 4.677 4.550 -0.000 0.000 0.318 57 Y C 0.453 176.397 175.900 0.073 0.000 1.457 57 Y CA -0.988 57.143 58.100 0.051 0.000 1.082 57 Y CB 0.614 39.115 38.460 0.069 0.000 1.419 57 Y HN -0.085 nan 8.280 nan 0.000 0.459 58 D N 0.344 120.704 120.400 -0.068 0.000 2.230 58 D HA -0.198 4.441 4.640 -0.000 0.000 0.189 58 D C 1.106 177.463 176.300 0.095 0.000 1.006 58 D CA 1.986 55.983 54.000 -0.005 0.000 0.853 58 D CB 0.098 40.923 40.800 0.042 0.000 0.959 58 D HN 0.330 nan 8.370 nan 0.000 0.449 59 R N -0.306 120.265 120.500 0.119 0.000 2.509 59 R HA 0.266 4.605 4.340 -0.000 0.000 0.300 59 R C -0.327 176.075 176.300 0.171 0.000 0.985 59 R CA -0.121 56.026 56.100 0.079 0.000 1.092 59 R CB 0.506 30.734 30.300 -0.120 0.000 1.237 59 R HN 0.066 nan 8.270 nan 0.000 0.546 60 V N 0.313 120.367 119.914 0.233 0.000 2.459 60 V HA 0.736 4.856 4.120 -0.000 0.000 0.295 60 V C 0.562 176.836 176.094 0.301 0.000 1.029 60 V CA -0.912 61.551 62.300 0.271 0.000 0.874 60 V CB 1.812 33.789 31.823 0.257 0.000 0.985 60 V HN 0.273 nan 8.190 nan 0.000 0.438 61 G N 2.333 111.366 108.800 0.389 0.000 2.537 61 G HA2 0.757 4.716 3.960 -0.000 0.000 0.308 61 G HA3 0.757 4.716 3.960 -0.000 0.000 0.308 61 G C -1.837 173.258 174.900 0.325 0.000 1.237 61 G CA -0.541 44.794 45.100 0.393 0.000 0.968 61 G HN 0.515 nan 8.290 nan 0.000 0.481 62 F N 0.401 120.260 119.950 -0.152 0.000 2.565 62 F HA 0.767 5.294 4.527 -0.000 0.000 0.313 62 F C -0.319 175.207 175.800 -0.456 0.000 1.091 62 F CA -0.707 57.179 58.000 -0.190 0.000 0.915 62 F CB 2.330 41.261 39.000 -0.116 0.000 1.208 62 F HN 0.789 nan 8.300 nan 0.000 0.453 63 A N 3.663 125.949 122.820 -0.890 0.000 2.517 63 A HA 0.946 5.266 4.320 -0.000 0.000 0.297 63 A C -1.850 175.145 177.584 -0.981 0.000 1.050 63 A CA -0.079 51.506 52.037 -0.753 0.000 0.694 63 A CB 1.231 19.991 19.000 -0.401 0.000 1.277 63 A HN 1.645 nan 8.150 nan 0.000 0.400 64 A N 0.442 122.724 122.820 -0.897 0.000 2.587 64 A HA 1.014 5.334 4.320 -0.000 0.000 0.293 64 A C -0.496 176.575 177.584 -0.855 0.000 1.087 64 A CA -0.031 51.422 52.037 -0.972 0.000 0.692 64 A CB 1.447 19.678 19.000 -1.282 0.000 1.291 64 A HN 2.592 nan 8.150 nan 0.000 0.407 65 A N -0.086 122.405 122.820 -0.549 0.000 2.414 65 A HA 1.011 5.331 4.320 -0.000 0.000 0.306 65 A C 0.279 177.861 177.584 -0.004 0.000 1.054 65 A CA 0.257 52.154 52.037 -0.233 0.000 0.724 65 A CB 1.236 20.174 19.000 -0.104 0.000 1.267 65 A HN 2.869 nan 8.150 nan 0.000 0.418 66 G N 0.614 109.547 108.800 0.222 0.000 2.250 66 G HA2 0.153 4.113 3.960 -0.000 0.000 0.252 66 G HA3 0.153 4.113 3.960 -0.000 0.000 0.252 66 G C -0.629 174.490 174.900 0.366 0.000 1.325 66 G CA -0.364 44.900 45.100 0.274 0.000 1.091 66 G HN 0.850 nan 8.290 nan 0.000 0.476 67 K N 0.431 120.946 120.400 0.192 0.000 2.349 67 K HA 0.424 4.744 4.320 -0.000 0.000 0.289 67 K C 1.231 177.676 176.600 -0.258 0.000 1.064 67 K CA -0.291 56.005 56.287 0.015 0.000 0.947 67 K CB 0.225 32.688 32.500 -0.061 0.000 1.007 67 K HN 0.418 nan 8.250 nan 0.000 0.478 68 F N 5.111 124.739 119.950 -0.537 0.000 2.043 68 F HA -0.353 4.174 4.527 -0.000 0.000 0.297 68 F C 1.694 176.997 175.800 -0.829 0.000 1.118 68 F CA 2.694 60.052 58.000 -1.071 0.000 1.202 68 F CB -0.411 38.265 39.000 -0.540 0.000 0.965 68 F HN 0.846 nan 8.300 nan 0.000 0.482 69 N N -0.585 117.869 118.700 -0.410 0.000 2.258 69 N HA -0.233 4.507 4.740 -0.000 0.000 0.187 69 N C 1.448 176.681 175.510 -0.462 0.000 1.012 69 N CA 1.840 54.668 53.050 -0.369 0.000 0.870 69 N CB -0.628 37.771 38.487 -0.148 0.000 0.977 69 N HN 0.550 nan 8.380 nan 0.000 0.434 70 E N -0.251 119.626 120.200 -0.537 0.000 2.086 70 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 70 E C 1.479 177.910 176.600 -0.281 0.000 0.975 70 E CA 1.086 57.094 56.400 -0.653 0.000 0.813 70 E CB -0.175 28.969 29.700 -0.927 0.000 0.768 70 E HN 0.692 nan 8.360 nan 0.000 0.457 71 F N 0.617 120.439 119.950 -0.213 0.000 2.512 71 F HA 0.155 4.682 4.527 -0.000 0.000 0.296 71 F C 1.571 177.304 175.800 -0.113 0.000 1.110 71 F CA 0.610 58.577 58.000 -0.054 0.000 1.446 71 F CB -0.403 38.609 39.000 0.021 0.000 1.092 71 F HN -0.154 nan 8.300 nan 0.000 0.554 72 D N 0.783 120.930 120.400 -0.421 0.000 2.183 72 D HA -0.187 4.453 4.640 -0.000 0.000 0.203 72 D C 1.962 178.142 176.300 -0.200 0.000 0.969 72 D CA 1.225 54.972 54.000 -0.422 0.000 0.842 72 D CB -0.261 39.978 40.800 -0.935 0.000 0.957 72 D HN 0.274 nan 8.370 nan 0.000 0.484 73 N N -0.644 117.968 118.700 -0.147 0.000 2.188 73 N HA -0.061 4.678 4.740 -0.000 0.000 0.184 73 N C 1.648 177.203 175.510 0.075 0.000 1.018 73 N CA 0.894 53.936 53.050 -0.013 0.000 0.858 73 N CB -0.054 38.465 38.487 0.054 0.000 0.989 73 N HN 0.218 nan 8.380 nan 0.000 0.426 74 L N -0.347 120.962 121.223 0.143 0.000 2.179 74 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 74 L C 2.572 179.502 176.870 0.101 0.000 1.096 74 L CA 0.512 55.492 54.840 0.234 0.000 0.779 74 L CB -0.337 41.897 42.059 0.292 0.000 0.922 74 L HN 0.217 nan 8.230 nan 0.000 0.443 75 R N 0.585 120.962 120.500 -0.205 0.000 2.066 75 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 75 R C 2.457 178.601 176.300 -0.260 0.000 1.131 75 R CA 1.304 57.024 56.100 -0.634 0.000 0.955 75 R CB -0.012 29.901 30.300 -0.646 0.000 0.851 75 R HN 0.255 nan 8.270 nan 0.000 0.432 76 R N -0.739 119.684 120.500 -0.129 0.000 2.081 76 R HA -0.062 4.277 4.340 -0.000 0.000 0.235 76 R C 2.341 178.632 176.300 -0.014 0.000 1.131 76 R CA 1.369 57.432 56.100 -0.062 0.000 0.960 76 R CB -0.468 29.808 30.300 -0.040 0.000 0.856 76 R HN 0.374 nan 8.270 nan 0.000 0.436 77 G N -0.190 108.624 108.800 0.023 0.000 2.443 77 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 77 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 77 G C 1.390 176.310 174.900 0.033 0.000 1.131 77 G CA 0.745 45.872 45.100 0.046 0.000 0.775 77 G HN 0.453 nan 8.290 nan 0.000 0.547 78 G N 0.866 109.677 108.800 0.017 0.000 2.408 78 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 78 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 78 G C 1.709 176.629 174.900 0.032 0.000 1.156 78 G CA 0.463 45.527 45.100 -0.060 0.000 0.793 78 G HN 0.420 nan 8.290 nan 0.000 0.535 79 I N 0.174 120.751 120.570 0.012 0.000 2.315 79 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 79 I C 2.801 178.955 176.117 0.060 0.000 1.117 79 I CA 1.145 62.468 61.300 0.037 0.000 1.404 79 I CB -0.040 37.952 38.000 -0.013 0.000 1.071 79 I HN 0.176 nan 8.210 nan 0.000 0.419 80 Q N 0.840 120.670 119.800 0.050 0.000 2.050 80 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 80 Q C 2.077 178.112 176.000 0.057 0.000 0.980 80 Q CA 2.033 57.865 55.803 0.048 0.000 0.840 80 Q CB -0.446 28.321 28.738 0.049 0.000 0.898 80 Q HN 0.461 nan 8.270 nan 0.000 0.424 81 F N 0.180 120.094 119.950 -0.059 0.000 2.075 81 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 81 F C 1.970 177.721 175.800 -0.081 0.000 1.113 81 F CA 1.664 59.617 58.000 -0.078 0.000 1.218 81 F CB -0.759 38.155 39.000 -0.142 0.000 0.984 81 F HN 0.152 nan 8.300 nan 0.000 0.472 82 A N -0.032 122.775 122.820 -0.021 0.000 1.908 82 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 82 A C 1.927 179.390 177.584 -0.203 0.000 1.181 82 A CA 2.163 54.084 52.037 -0.192 0.000 0.627 82 A CB -1.066 17.914 19.000 -0.033 0.000 0.818 82 A HN 0.467 nan 8.150 nan 0.000 0.445 83 D N -1.002 119.424 120.400 0.044 0.000 2.183 83 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 83 D C 1.971 178.304 176.300 0.054 0.000 0.969 83 D CA 1.612 55.705 54.000 0.155 0.000 0.842 83 D CB -0.465 40.411 40.800 0.125 0.000 0.957 83 D HN 0.400 nan 8.370 nan 0.000 0.484 84 T N 0.709 115.226 114.554 -0.062 0.000 2.812 84 T HA -0.057 4.293 4.350 -0.000 0.000 0.264 84 T C 1.927 176.579 174.700 -0.080 0.000 1.042 84 T CA 0.637 62.698 62.100 -0.064 0.000 1.140 84 T CB 0.229 69.026 68.868 -0.119 0.000 0.870 84 T HN 0.015 nan 8.240 nan 0.000 0.445 85 R N 0.826 121.170 120.500 -0.259 0.000 2.075 85 R HA 0.058 4.398 4.340 -0.000 0.000 0.232 85 R C 2.814 179.112 176.300 -0.004 0.000 1.126 85 R CA 1.375 57.369 56.100 -0.177 0.000 0.963 85 R CB -1.264 28.759 30.300 -0.461 0.000 0.858 85 R HN 0.477 nan 8.270 nan 0.000 0.435 86 G N -0.463 108.298 108.800 -0.066 0.000 2.432 86 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 86 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 86 G C 1.376 176.368 174.900 0.152 0.000 1.135 86 G CA 0.449 45.593 45.100 0.074 0.000 0.767 86 G HN 0.343 nan 8.290 nan 0.000 0.550 87 Y N 1.586 121.895 120.300 0.015 0.000 2.243 87 Y HA 0.295 4.844 4.550 -0.000 0.000 0.293 87 Y C 2.778 178.628 175.900 -0.083 0.000 1.124 87 Y CA 0.910 59.002 58.100 -0.014 0.000 1.159 87 Y CB -0.178 38.270 38.460 -0.021 0.000 1.008 87 Y HN 0.204 nan 8.280 nan 0.000 0.527 88 A N -1.409 121.314 122.820 -0.161 0.000 2.067 88 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 88 A C 0.946 178.107 177.584 -0.706 0.000 1.156 88 A CA 1.265 53.038 52.037 -0.441 0.000 0.683 88 A CB -0.560 18.194 19.000 -0.410 0.000 0.808 88 A HN 0.563 nan 8.150 nan 0.000 0.455 89 Y N -0.341 119.881 120.300 -0.129 0.000 2.941 89 Y HA 0.389 4.939 4.550 -0.000 0.000 0.133 89 Y C -0.145 175.705 175.900 -0.083 0.000 0.874 89 Y CA -0.078 57.961 58.100 -0.101 0.000 1.843 89 Y CB 0.118 38.525 38.460 -0.088 0.000 1.233 89 Y HN 0.369 nan 8.280 nan 0.000 0.325 90 D N -1.973 118.514 120.400 0.144 0.000 2.583 90 D HA 0.339 4.979 4.640 -0.000 0.000 0.248 90 D C -0.106 176.267 176.300 0.120 0.000 1.209 90 D CA -0.824 53.228 54.000 0.088 0.000 0.848 90 D CB 1.078 41.918 40.800 0.066 0.000 1.431 90 D HN 0.012 nan 8.370 nan 0.000 0.436 91 R N -0.477 120.122 120.500 0.166 0.000 2.152 91 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 91 R C 1.818 178.279 176.300 0.267 0.000 1.117 91 R CA 0.809 57.090 56.100 0.302 0.000 0.981 91 R CB -0.117 30.379 30.300 0.326 0.000 0.870 91 R HN 0.408 nan 8.270 nan 0.000 0.451 92 R N 0.957 121.550 120.500 0.155 0.000 2.280 92 R HA -0.117 4.223 4.340 -0.000 0.000 0.207 92 R C 1.372 177.721 176.300 0.082 0.000 1.043 92 R CA 1.199 57.373 56.100 0.122 0.000 1.006 92 R CB -0.020 30.274 30.300 -0.010 0.000 0.885 92 R HN 0.131 nan 8.270 nan 0.000 0.467 93 D N -0.500 119.919 120.400 0.032 0.000 2.178 93 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 93 D C -0.106 176.153 176.300 -0.069 0.000 0.974 93 D CA 0.611 54.586 54.000 -0.040 0.000 0.841 93 D CB 0.285 41.042 40.800 -0.071 0.000 0.953 93 D HN -0.048 nan 8.370 nan 0.000 0.478 94 V N 1.837 121.685 119.914 -0.111 0.000 2.397 94 V HA 0.268 4.388 4.120 -0.000 0.000 0.262 94 V C 0.642 176.729 176.094 -0.010 0.000 1.047 94 V CA 0.262 62.451 62.300 -0.184 0.000 1.003 94 V CB 0.170 31.604 31.823 -0.647 0.000 1.037 94 V HN 0.322 nan 8.190 nan 0.000 0.480 95 T N 1.473 116.035 114.554 0.013 0.000 2.926 95 T HA 0.601 4.951 4.350 -0.000 0.000 0.289 95 T C 1.265 175.996 174.700 0.052 0.000 1.054 95 T CA -0.007 62.132 62.100 0.065 0.000 1.015 95 T CB 1.876 70.777 68.868 0.055 0.000 1.167 95 T HN 0.493 nan 8.240 nan 0.000 0.526 96 G N -0.234 108.624 108.800 0.098 0.000 2.408 96 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 96 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 96 G C 1.475 176.251 174.900 -0.207 0.000 1.150 96 G CA 0.466 45.625 45.100 0.098 0.000 0.776 96 G HN 0.802 nan 8.290 nan 0.000 0.542 97 R N 0.025 120.379 120.500 -0.244 0.000 2.091 97 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 97 R C 2.552 178.671 176.300 -0.301 0.000 1.136 97 R CA 1.852 57.685 56.100 -0.444 0.000 0.959 97 R CB -0.310 29.903 30.300 -0.145 0.000 0.856 97 R HN 0.498 nan 8.270 nan 0.000 0.437 98 Q N 0.225 119.932 119.800 -0.155 0.000 2.046 98 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 98 Q C 2.228 178.129 176.000 -0.165 0.000 0.975 98 Q CA 1.414 57.154 55.803 -0.105 0.000 0.836 98 Q CB 0.006 28.740 28.738 -0.007 0.000 0.896 98 Q HN 0.372 nan 8.270 nan 0.000 0.428 99 L N -0.037 121.103 121.223 -0.138 0.000 2.093 99 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 99 L C 2.450 179.184 176.870 -0.226 0.000 1.085 99 L CA 0.981 55.689 54.840 -0.220 0.000 0.755 99 L CB -0.414 41.615 42.059 -0.049 0.000 0.904 99 L HN 0.267 nan 8.230 nan 0.000 0.435 100 A N -0.191 122.538 122.820 -0.152 0.000 1.898 100 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 100 A C 2.144 179.654 177.584 -0.123 0.000 1.181 100 A CA 1.798 53.780 52.037 -0.092 0.000 0.620 100 A CB -0.604 18.153 19.000 -0.405 0.000 0.819 100 A HN 0.424 nan 8.150 nan 0.000 0.442 101 N N 0.320 118.890 118.700 -0.218 0.000 2.166 101 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 101 N C 1.605 176.986 175.510 -0.214 0.000 1.019 101 N CA 1.680 54.618 53.050 -0.187 0.000 0.856 101 N CB -0.258 38.117 38.487 -0.186 0.000 0.993 101 N HN 0.213 nan 8.380 nan 0.000 0.426 102 V N 0.261 119.964 119.914 -0.352 0.000 2.453 102 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 102 V C 1.725 177.620 176.094 -0.331 0.000 1.048 102 V CA 1.135 63.128 62.300 -0.512 0.000 1.049 102 V CB -0.705 30.500 31.823 -1.029 0.000 0.672 102 V HN 0.223 nan 8.190 nan 0.000 0.457 103 Y N 0.685 120.879 120.300 -0.176 0.000 2.263 103 Y HA -0.025 4.525 4.550 -0.000 0.000 0.292 103 Y C 2.506 178.359 175.900 -0.079 0.000 1.130 103 Y CA 0.709 58.760 58.100 -0.083 0.000 1.179 103 Y CB -1.023 37.432 38.460 -0.008 0.000 0.998 103 Y HN 0.188 nan 8.280 nan 0.000 0.532 104 A N -0.504 122.352 122.820 0.060 0.000 1.898 104 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 104 A C 2.145 179.707 177.584 -0.037 0.000 1.181 104 A CA 1.822 53.853 52.037 -0.010 0.000 0.620 104 A CB -0.640 18.334 19.000 -0.043 0.000 0.819 104 A HN 0.400 nan 8.150 nan 0.000 0.442 105 Q N -0.491 119.271 119.800 -0.064 0.000 2.079 105 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 105 Q C 2.093 178.061 176.000 -0.054 0.000 0.974 105 Q CA 2.408 58.168 55.803 -0.073 0.000 0.840 105 Q CB -0.518 28.151 28.738 -0.116 0.000 0.898 105 Q HN 0.632 nan 8.270 nan 0.000 0.430 106 T N 0.406 114.931 114.554 -0.048 0.000 2.737 106 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 106 T C 1.718 176.395 174.700 -0.038 0.000 1.038 106 T CA 1.172 63.250 62.100 -0.037 0.000 1.144 106 T CB -0.260 68.610 68.868 0.003 0.000 0.866 106 T HN 0.190 nan 8.240 nan 0.000 0.434 107 L N 0.792 122.015 121.223 0.000 0.000 2.093 107 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 107 L C 2.988 179.877 176.870 0.031 0.000 1.085 107 L CA 1.199 56.042 54.840 0.005 0.000 0.755 107 L CB -0.853 41.229 42.059 0.039 0.000 0.904 107 L HN 0.380 nan 8.230 nan 0.000 0.435 108 G N -1.046 107.758 108.800 0.005 0.000 2.422 108 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 108 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 108 G C 1.574 176.522 174.900 0.080 0.000 1.140 108 G CA 1.205 46.322 45.100 0.028 0.000 0.775 108 G HN 0.273 nan 8.290 nan 0.000 0.545 109 T N 1.065 115.635 114.554 0.026 0.000 2.896 109 T HA 0.059 4.409 4.350 -0.000 0.000 0.263 109 T C 2.383 177.089 174.700 0.009 0.000 1.050 109 T CA 0.540 62.647 62.100 0.012 0.000 1.140 109 T CB -0.053 68.803 68.868 -0.021 0.000 0.877 109 T HN 0.236 nan 8.240 nan 0.000 0.457 110 I N 0.350 120.907 120.570 -0.023 0.000 2.252 110 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 110 I C 2.077 178.220 176.117 0.043 0.000 1.102 110 I CA 1.221 62.478 61.300 -0.072 0.000 1.385 110 I CB -0.337 37.488 38.000 -0.291 0.000 1.064 110 I HN 0.142 nan 8.210 nan 0.000 0.414 111 F N 1.427 121.364 119.950 -0.022 0.000 2.216 111 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 111 F C 2.333 178.148 175.800 0.026 0.000 1.085 111 F CA 1.791 59.813 58.000 0.036 0.000 1.326 111 F CB -0.238 38.800 39.000 0.063 0.000 1.027 111 F HN -0.048 nan 8.300 nan 0.000 0.497 112 T N -1.600 113.012 114.554 0.098 0.000 3.040 112 T HA 0.025 4.374 4.350 -0.000 0.000 0.252 112 T C 1.336 176.021 174.700 -0.024 0.000 1.064 112 T CA 0.914 63.028 62.100 0.023 0.000 1.110 112 T CB 0.162 69.088 68.868 0.097 0.000 0.921 112 T HN 0.075 nan 8.240 nan 0.000 0.480 113 E N 0.252 120.441 120.200 -0.018 0.000 2.453 113 E HA 0.245 4.595 4.350 -0.000 0.000 0.211 113 E C 0.615 177.198 176.600 -0.028 0.000 0.897 113 E CA 0.137 56.523 56.400 -0.024 0.000 1.063 113 E CB 0.523 30.215 29.700 -0.014 0.000 1.080 113 E HN 0.411 nan 8.360 nan 0.000 0.512 114 Q N -0.520 119.261 119.800 -0.031 0.000 2.212 114 Q HA 0.481 4.821 4.340 -0.000 0.000 0.238 114 Q C 0.789 176.776 176.000 -0.022 0.000 0.955 114 Q CA 0.123 55.917 55.803 -0.015 0.000 0.906 114 Q CB 1.475 30.213 28.738 0.002 0.000 1.215 114 Q HN 0.161 nan 8.270 nan 0.000 0.478 115 A N 1.770 124.587 122.820 -0.004 0.000 1.933 115 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 115 A C 0.724 178.298 177.584 -0.017 0.000 1.175 115 A CA 1.403 53.431 52.037 -0.014 0.000 0.628 115 A CB 0.147 19.146 19.000 -0.001 0.000 0.814 115 A HN 0.525 nan 8.150 nan 0.000 0.444 116 K N 0.279 120.690 120.400 0.019 0.000 2.397 116 K HA 0.404 4.724 4.320 -0.000 0.000 0.253 116 K C -3.100 173.557 176.600 0.095 0.000 0.932 116 K CA -2.413 53.894 56.287 0.034 0.000 0.795 116 K CB 2.092 34.622 32.500 0.049 0.000 1.159 116 K HN 0.020 nan 8.250 nan 0.000 0.424 117 P HA 0.033 nan 4.420 nan 0.000 0.274 117 P C -0.885 176.621 177.300 0.343 0.000 1.231 117 P CA -0.311 62.919 63.100 0.218 0.000 0.790 117 P CB 0.415 32.277 31.700 0.270 0.000 0.951 118 Y N 0.774 121.174 120.300 0.168 0.000 2.544 118 Y HA 0.012 4.562 4.550 -0.000 0.000 0.330 118 Y C 1.379 177.364 175.900 0.142 0.000 1.136 118 Y CA -0.020 58.162 58.100 0.136 0.000 1.417 118 Y CB -0.254 38.290 38.460 0.139 0.000 1.229 118 Y HN 0.387 nan 8.280 nan 0.000 0.532 119 E N 3.388 123.687 120.200 0.165 0.000 2.346 119 E HA 0.285 4.635 4.350 -0.000 0.000 0.317 119 E C -0.647 176.036 176.600 0.139 0.000 1.404 119 E CA -0.273 56.188 56.400 0.102 0.000 1.534 119 E CB -0.125 29.598 29.700 0.038 0.000 1.309 119 E HN 0.383 nan 8.360 nan 0.000 0.499 120 V N -2.027 118.011 119.914 0.207 0.000 3.078 120 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 120 V C -0.728 175.459 176.094 0.155 0.000 1.138 120 V CA -1.078 61.337 62.300 0.192 0.000 1.007 120 V CB 2.463 34.428 31.823 0.238 0.000 1.045 120 V HN 0.212 nan 8.190 nan 0.000 0.432 121 E N 1.572 121.798 120.200 0.043 0.000 2.274 121 E HA 0.683 5.033 4.350 -0.000 0.000 0.269 121 E C -1.732 174.775 176.600 -0.156 0.000 0.891 121 E CA -0.659 55.735 56.400 -0.010 0.000 0.784 121 E CB 2.057 31.766 29.700 0.015 0.000 1.225 121 E HN 0.815 nan 8.360 nan 0.000 0.412 122 L N 2.345 123.455 121.223 -0.187 0.000 2.330 122 L HA 0.691 5.031 4.340 -0.000 0.000 0.271 122 L C -0.578 176.142 176.870 -0.251 0.000 1.013 122 L CA -1.198 53.427 54.840 -0.359 0.000 0.816 122 L CB 1.935 43.737 42.059 -0.428 0.000 1.287 122 L HN 0.537 nan 8.230 nan 0.000 0.435 123 C N 2.396 121.501 119.300 -0.325 0.000 2.397 123 C HA 0.727 5.187 4.460 -0.000 0.000 0.325 123 C C -0.468 174.525 174.990 0.003 0.000 1.201 123 C CA -0.330 58.637 59.018 -0.085 0.000 1.377 123 C CB 0.992 28.737 27.740 0.009 0.000 2.038 123 C HN 0.561 nan 8.230 nan 0.000 0.457 124 V N 5.937 125.966 119.914 0.192 0.000 2.384 124 V HA 0.800 4.920 4.120 -0.000 0.000 0.287 124 V C 0.513 176.850 176.094 0.404 0.000 1.020 124 V CA -0.020 62.478 62.300 0.329 0.000 0.850 124 V CB 1.319 33.354 31.823 0.353 0.000 0.987 124 V HN 1.118 nan 8.190 nan 0.000 0.436 125 A N 4.276 127.357 122.820 0.434 0.000 2.374 125 A HA 0.881 5.201 4.320 -0.000 0.000 0.317 125 A C -0.626 177.152 177.584 0.324 0.000 1.094 125 A CA -0.611 51.639 52.037 0.355 0.000 0.765 125 A CB 1.616 20.807 19.000 0.319 0.000 1.268 125 A HN 0.797 nan 8.150 nan 0.000 0.438 126 E N 1.017 121.359 120.200 0.237 0.000 2.272 126 E HA 0.577 4.926 4.350 -0.000 0.000 0.269 126 E C -1.022 175.649 176.600 0.119 0.000 0.877 126 E CA -0.680 55.836 56.400 0.194 0.000 0.755 126 E CB 2.034 31.858 29.700 0.207 0.000 1.192 126 E HN 0.763 nan 8.360 nan 0.000 0.422 127 V N 0.408 120.376 119.914 0.090 0.000 3.177 127 V HA 0.910 5.030 4.120 -0.000 0.000 0.319 127 V C 0.242 176.344 176.094 0.014 0.000 1.125 127 V CA -0.604 61.725 62.300 0.048 0.000 1.029 127 V CB 1.154 33.006 31.823 0.047 0.000 1.119 127 V HN 0.804 nan 8.190 nan 0.000 0.452 128 A N 0.315 123.148 122.820 0.021 0.000 2.346 128 A HA 0.414 4.734 4.320 -0.000 0.000 0.252 128 A C 0.357 177.956 177.584 0.026 0.000 1.089 128 A CA -0.314 51.750 52.037 0.044 0.000 0.797 128 A CB -0.369 18.662 19.000 0.053 0.000 1.047 128 A HN 1.001 nan 8.150 nan 0.000 0.494 129 H N -0.810 118.315 119.070 0.092 0.000 2.603 129 H HA 0.085 4.641 4.556 -0.000 0.000 0.370 129 H C -0.592 174.817 175.328 0.135 0.000 1.225 129 H CA 0.441 56.563 56.048 0.123 0.000 1.410 129 H CB 0.401 30.230 29.762 0.111 0.000 1.495 129 H HN 0.660 nan 8.280 nan 0.000 0.602 130 Y N 0.427 120.823 120.300 0.161 0.000 2.721 130 Y HA 0.029 4.579 4.550 -0.000 0.000 0.329 130 Y C 1.343 177.292 175.900 0.082 0.000 1.211 130 Y CA 1.227 59.383 58.100 0.095 0.000 1.512 130 Y CB -0.132 38.377 38.460 0.081 0.000 1.249 130 Y HN 0.954 nan 8.280 nan 0.000 0.549 131 G N 3.796 112.293 108.800 -0.505 0.000 2.148 131 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 131 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 131 G C -0.008 174.803 174.900 -0.149 0.000 0.981 131 G CA 0.274 45.131 45.100 -0.405 0.000 0.670 131 G HN 0.621 nan 8.290 nan 0.000 0.528 132 E N -0.126 120.038 120.200 -0.059 0.000 2.221 132 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 132 E C -0.537 176.058 176.600 -0.008 0.000 0.933 132 E CA -0.530 55.867 56.400 -0.005 0.000 0.809 132 E CB 1.279 31.017 29.700 0.063 0.000 1.190 132 E HN 0.095 nan 8.360 nan 0.000 0.406 133 T N 2.646 117.198 114.554 -0.003 0.000 2.801 133 T HA 0.380 4.730 4.350 -0.000 0.000 0.306 133 T C -0.477 174.229 174.700 0.011 0.000 1.020 133 T CA -0.507 61.590 62.100 -0.005 0.000 0.948 133 T CB 0.379 69.240 68.868 -0.012 0.000 0.962 133 T HN 0.269 nan 8.240 nan 0.000 0.465 134 K N 2.454 122.863 120.400 0.014 0.000 2.561 134 K HA 0.424 4.744 4.320 -0.000 0.000 0.254 134 K C -0.883 175.725 176.600 0.013 0.000 0.942 134 K CA -0.918 55.383 56.287 0.023 0.000 0.818 134 K CB 1.991 34.520 32.500 0.049 0.000 1.306 134 K HN 0.424 nan 8.250 nan 0.000 0.435 135 R N 4.021 124.525 120.500 0.008 0.000 2.442 135 R HA 0.218 4.558 4.340 -0.000 0.000 0.291 135 R C -2.325 173.974 176.300 -0.002 0.000 1.069 135 R CA -0.808 55.293 56.100 0.001 0.000 1.022 135 R CB 0.414 30.711 30.300 -0.006 0.000 0.976 135 R HN 0.324 nan 8.270 nan 0.000 0.443 136 P HA -0.038 nan 4.420 nan 0.000 0.265 136 P C -1.155 176.122 177.300 -0.038 0.000 1.187 136 P CA 0.388 63.487 63.100 -0.003 0.000 0.766 136 P CB 0.599 32.299 31.700 -0.000 0.000 0.820 137 E N 1.830 122.012 120.200 -0.030 0.000 2.171 137 E HA 0.495 4.845 4.350 -0.000 0.000 0.271 137 E C -0.959 175.531 176.600 -0.183 0.000 0.916 137 E CA -0.608 55.706 56.400 -0.145 0.000 0.774 137 E CB 0.959 30.630 29.700 -0.049 0.000 1.128 137 E HN 0.227 nan 8.360 nan 0.000 0.403 138 L N 3.296 124.288 121.223 -0.385 0.000 2.385 138 L HA 0.438 4.778 4.340 -0.000 0.000 0.273 138 L C -1.367 175.223 176.870 -0.467 0.000 0.990 138 L CA -0.514 54.172 54.840 -0.257 0.000 0.821 138 L CB 0.885 42.854 42.059 -0.150 0.000 1.279 138 L HN 0.494 nan 8.230 nan 0.000 0.412 139 Y N 1.711 122.023 120.300 0.019 0.000 2.409 139 Y HA 0.628 5.177 4.550 -0.000 0.000 0.343 139 Y C -0.034 175.858 175.900 -0.012 0.000 0.973 139 Y CA -0.736 57.364 58.100 0.000 0.000 1.064 139 Y CB 1.982 40.459 38.460 0.027 0.000 1.207 139 Y HN 0.434 nan 8.280 nan 0.000 0.452 140 R N 3.595 124.152 120.500 0.095 0.000 2.295 140 R HA 0.688 5.027 4.340 -0.000 0.000 0.324 140 R C -1.916 174.394 176.300 0.018 0.000 0.968 140 R CA -0.626 55.487 56.100 0.022 0.000 0.837 140 R CB 0.536 30.821 30.300 -0.025 0.000 1.133 140 R HN 0.735 nan 8.270 nan 0.000 0.450 141 I N 3.732 124.295 120.570 -0.012 0.000 2.406 141 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 141 I C 0.387 176.461 176.117 -0.071 0.000 0.999 141 I CA -0.349 60.932 61.300 -0.032 0.000 1.124 141 I CB 2.121 40.123 38.000 0.003 0.000 1.289 141 I HN 0.660 nan 8.210 nan 0.000 0.441 142 T N 1.257 115.733 114.554 -0.130 0.000 2.936 142 T HA 0.325 4.675 4.350 -0.000 0.000 0.282 142 T C 1.238 175.812 174.700 -0.211 0.000 1.003 142 T CA -0.461 61.525 62.100 -0.189 0.000 1.005 142 T CB 0.622 69.261 68.868 -0.382 0.000 1.097 142 T HN 0.592 nan 8.240 nan 0.000 0.532 143 Y N 0.645 120.922 120.300 -0.039 0.000 2.283 143 Y HA -0.166 4.384 4.550 -0.000 0.000 0.285 143 Y C 1.659 177.475 175.900 -0.140 0.000 1.176 143 Y CA 1.619 59.719 58.100 -0.000 0.000 1.229 143 Y CB -1.101 37.407 38.460 0.079 0.000 0.975 143 Y HN 0.679 nan 8.280 nan 0.000 0.537 144 D N -1.033 118.944 120.400 -0.704 0.000 2.360 144 D HA 0.176 4.816 4.640 -0.000 0.000 0.210 144 D C 1.740 177.760 176.300 -0.466 0.000 1.047 144 D CA 0.620 54.060 54.000 -0.935 0.000 0.854 144 D CB 0.101 40.120 40.800 -1.301 0.000 0.936 144 D HN 0.554 nan 8.370 nan 0.000 0.514 145 G N -0.086 108.532 108.800 -0.303 0.000 2.148 145 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.203 145 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.203 145 G C 0.046 174.846 174.900 -0.167 0.000 0.993 145 G CA 0.046 45.044 45.100 -0.170 0.000 0.661 145 G HN 0.344 nan 8.290 nan 0.000 0.518 146 S N 0.064 115.625 115.700 -0.231 0.000 2.548 146 S HA 0.621 5.091 4.470 -0.000 0.000 0.277 146 S C 0.175 174.704 174.600 -0.118 0.000 1.315 146 S CA -0.095 57.997 58.200 -0.179 0.000 1.050 146 S CB 1.618 64.683 63.200 -0.226 0.000 0.918 146 S HN 0.705 nan 8.310 nan 0.000 0.497 147 I N 2.626 123.154 120.570 -0.070 0.000 2.436 147 I HA 0.707 4.877 4.170 -0.000 0.000 0.289 147 I C -0.712 175.406 176.117 0.002 0.000 1.010 147 I CA -0.687 60.605 61.300 -0.014 0.000 1.098 147 I CB 1.114 39.116 38.000 0.003 0.000 1.266 147 I HN 0.664 nan 8.210 nan 0.000 0.434 148 A N 5.496 128.327 122.820 0.019 0.000 2.356 148 A HA 0.436 4.756 4.320 -0.000 0.000 0.310 148 A C -1.260 176.316 177.584 -0.013 0.000 1.075 148 A CA -0.594 51.435 52.037 -0.013 0.000 0.746 148 A CB 1.236 20.202 19.000 -0.058 0.000 1.221 148 A HN 0.687 nan 8.150 nan 0.000 0.443 149 D N 2.302 122.667 120.400 -0.057 0.000 2.411 149 D HA 0.220 4.860 4.640 -0.000 0.000 0.225 149 D C -0.488 175.660 176.300 -0.252 0.000 1.156 149 D CA 0.148 54.031 54.000 -0.195 0.000 0.874 149 D CB 0.624 41.340 40.800 -0.141 0.000 1.034 149 D HN 0.386 nan 8.370 nan 0.000 0.502 150 E N 4.119 124.136 120.200 -0.305 0.000 2.200 150 E HA 0.206 4.556 4.350 -0.000 0.000 0.283 150 E C -1.662 174.705 176.600 -0.387 0.000 1.015 150 E CA -1.841 54.358 56.400 -0.335 0.000 0.819 150 E CB 1.595 31.108 29.700 -0.311 0.000 1.081 150 E HN 0.326 nan 8.360 nan 0.000 0.397 151 P HA 0.038 nan 4.420 nan 0.000 0.224 151 P C 0.529 177.500 177.300 -0.548 0.000 1.157 151 P CA 1.081 63.859 63.100 -0.537 0.000 0.799 151 P CB 0.399 31.680 31.700 -0.699 0.000 0.809 152 H N -2.395 116.453 119.070 -0.370 0.000 2.426 152 H HA 0.303 4.859 4.556 -0.000 0.000 0.286 152 H C 0.331 175.476 175.328 -0.305 0.000 0.990 152 H CA -0.060 55.734 56.048 -0.423 0.000 1.237 152 H CB 0.299 29.600 29.762 -0.768 0.000 1.466 152 H HN 0.073 nan 8.280 nan 0.000 0.525 153 F N -1.115 118.712 119.950 -0.205 0.000 2.668 153 F HA 0.671 5.198 4.527 -0.000 0.000 0.309 153 F C -1.780 173.958 175.800 -0.104 0.000 1.117 153 F CA -1.523 56.390 58.000 -0.145 0.000 0.951 153 F CB 1.263 40.167 39.000 -0.160 0.000 1.323 153 F HN -0.314 nan 8.300 nan 0.000 0.451 154 V N 2.002 122.011 119.914 0.159 0.000 2.638 154 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 154 V C -1.082 175.103 176.094 0.152 0.000 1.052 154 V CA -0.825 61.528 62.300 0.088 0.000 0.885 154 V CB 1.826 33.667 31.823 0.030 0.000 0.999 154 V HN 0.799 nan 8.190 nan 0.000 0.424 155 V N 5.693 125.687 119.914 0.133 0.000 2.483 155 V HA 0.621 4.741 4.120 -0.000 0.000 0.297 155 V C -0.334 175.791 176.094 0.052 0.000 1.027 155 V CA -0.340 62.019 62.300 0.098 0.000 0.855 155 V CB 1.663 33.554 31.823 0.114 0.000 0.995 155 V HN 0.889 nan 8.190 nan 0.000 0.424 156 M N 2.995 122.611 119.600 0.026 0.000 2.518 156 M HA 0.819 5.299 4.480 -0.000 0.000 0.300 156 M C 0.310 176.612 176.300 0.004 0.000 1.175 156 M CA -0.258 55.044 55.300 0.004 0.000 0.890 156 M CB 2.400 34.975 32.600 -0.041 0.000 1.710 156 M HN 0.936 nan 8.290 nan 0.000 0.453 157 G N 0.956 109.765 108.800 0.016 0.000 2.731 157 G HA2 0.301 4.261 3.960 -0.000 0.000 0.686 157 G HA3 0.301 4.261 3.960 -0.000 0.000 0.686 157 G C 0.152 175.068 174.900 0.027 0.000 1.395 157 G CA -0.157 44.957 45.100 0.023 0.000 0.870 157 G HN 1.630 nan 8.290 nan 0.000 0.591 158 G N 0.014 108.832 108.800 0.031 0.000 2.556 158 G HA2 0.166 4.126 3.960 -0.000 0.000 0.283 158 G HA3 0.166 4.126 3.960 -0.000 0.000 0.283 158 G C 0.431 175.346 174.900 0.026 0.000 1.177 158 G CA 0.977 46.093 45.100 0.027 0.000 0.978 158 G HN 2.404 nan 8.290 nan 0.000 0.554 159 T N 0.872 115.439 114.554 0.022 0.000 2.781 159 T HA 0.569 4.919 4.350 -0.000 0.000 0.305 159 T C 1.355 176.069 174.700 0.024 0.000 1.001 159 T CA 0.489 62.602 62.100 0.022 0.000 0.950 159 T CB 1.375 70.253 68.868 0.017 0.000 0.955 159 T HN 0.660 nan 8.240 nan 0.000 0.471 160 T N 2.312 116.885 114.554 0.031 0.000 2.737 160 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 160 T C 1.932 176.654 174.700 0.037 0.000 1.038 160 T CA 1.047 63.170 62.100 0.038 0.000 1.144 160 T CB -0.020 68.875 68.868 0.045 0.000 0.866 160 T HN 0.600 nan 8.240 nan 0.000 0.434 161 E N 0.743 120.963 120.200 0.033 0.000 2.085 161 E HA -0.118 4.231 4.350 -0.000 0.000 0.194 161 E C -0.561 176.052 176.600 0.021 0.000 0.994 161 E CA 1.304 57.722 56.400 0.031 0.000 0.801 161 E CB -0.847 28.869 29.700 0.026 0.000 0.743 161 E HN 0.411 nan 8.360 nan 0.000 0.453 162 P HA -0.077 nan 4.420 nan 0.000 0.220 162 P C 1.217 178.512 177.300 -0.009 0.000 1.152 162 P CA 1.009 64.110 63.100 0.003 0.000 0.812 162 P CB 0.071 31.772 31.700 0.002 0.000 0.792 163 I N -1.051 119.514 120.570 -0.008 0.000 2.480 163 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 163 I C 2.237 178.320 176.117 -0.056 0.000 1.124 163 I CA 0.941 62.223 61.300 -0.030 0.000 1.444 163 I CB -0.673 37.319 38.000 -0.014 0.000 1.098 163 I HN -0.115 nan 8.210 nan 0.000 0.428 164 A N 1.137 123.954 122.820 -0.005 0.000 1.930 164 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 164 A C 2.038 179.623 177.584 0.001 0.000 1.175 164 A CA 1.546 53.607 52.037 0.040 0.000 0.627 164 A CB -0.478 18.602 19.000 0.133 0.000 0.815 164 A HN 0.370 nan 8.150 nan 0.000 0.443 165 N N 0.412 119.112 118.700 0.001 0.000 2.250 165 N HA -0.011 4.729 4.740 -0.000 0.000 0.181 165 N C 1.745 177.232 175.510 -0.039 0.000 1.017 165 N CA 1.353 54.403 53.050 -0.000 0.000 0.866 165 N CB -0.485 38.008 38.487 0.009 0.000 0.985 165 N HN 0.432 nan 8.380 nan 0.000 0.429 166 A N 0.126 122.909 122.820 -0.061 0.000 2.119 166 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 166 A C 2.000 179.509 177.584 -0.124 0.000 1.153 166 A CA 0.685 52.678 52.037 -0.073 0.000 0.692 166 A CB -0.167 18.797 19.000 -0.061 0.000 0.799 166 A HN 0.148 nan 8.150 nan 0.000 0.458 167 L N -1.320 119.768 121.223 -0.225 0.000 2.357 167 L HA 0.247 4.587 4.340 -0.000 0.000 0.211 167 L C 1.971 178.613 176.870 -0.380 0.000 1.075 167 L CA 1.380 55.975 54.840 -0.408 0.000 0.830 167 L CB -0.324 41.265 42.059 -0.784 0.000 0.996 167 L HN 0.249 nan 8.230 nan 0.000 0.467 168 K N -0.652 119.618 120.400 -0.216 0.000 2.147 168 K HA -0.201 4.118 4.320 -0.000 0.000 0.205 168 K C 1.870 178.499 176.600 0.049 0.000 1.049 168 K CA 1.411 57.719 56.287 0.035 0.000 0.936 168 K CB 0.231 32.801 32.500 0.117 0.000 0.722 168 K HN 0.178 nan 8.250 nan 0.000 0.446 169 E N -0.101 120.100 120.200 0.002 0.000 2.086 169 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 169 E C 1.066 177.669 176.600 0.005 0.000 0.975 169 E CA 1.110 57.515 56.400 0.008 0.000 0.813 169 E CB 0.298 29.994 29.700 -0.006 0.000 0.768 169 E HN 0.202 nan 8.360 nan 0.000 0.457 170 S N -0.415 115.275 115.700 -0.016 0.000 2.679 170 S HA 0.086 4.556 4.470 -0.000 0.000 0.233 170 S C -0.147 174.445 174.600 -0.012 0.000 0.951 170 S CA -0.609 57.575 58.200 -0.026 0.000 0.973 170 S CB -0.409 62.763 63.200 -0.047 0.000 0.778 170 S HN 0.196 nan 8.310 nan 0.000 0.477 171 Y N 2.477 122.722 120.300 -0.092 0.000 2.336 171 Y HA 0.561 5.110 4.550 -0.000 0.000 0.335 171 Y C -0.006 175.856 175.900 -0.064 0.000 1.046 171 Y CA -1.112 56.940 58.100 -0.079 0.000 1.198 171 Y CB 0.605 39.038 38.460 -0.045 0.000 1.182 171 Y HN 0.346 nan 8.280 nan 0.000 0.502 172 A N 6.135 128.456 122.820 -0.832 0.000 2.330 172 A HA 0.378 4.698 4.320 -0.000 0.000 0.313 172 A C -0.679 176.410 177.584 -0.825 0.000 1.124 172 A CA -0.874 50.802 52.037 -0.601 0.000 0.774 172 A CB 0.685 19.497 19.000 -0.313 0.000 1.198 172 A HN 0.806 nan 8.150 nan 0.000 0.465 173 E N 2.283 122.197 120.200 -0.477 0.000 2.373 173 E HA 0.121 4.471 4.350 -0.000 0.000 0.267 173 E C -0.105 176.412 176.600 -0.140 0.000 1.032 173 E CA -0.018 56.249 56.400 -0.222 0.000 0.889 173 E CB 0.133 29.830 29.700 -0.005 0.000 0.984 173 E HN 0.752 nan 8.360 nan 0.000 0.425 174 N N 0.652 119.315 118.700 -0.061 0.000 2.735 174 N HA -0.235 4.505 4.740 -0.000 0.000 0.248 174 N C -0.635 174.854 175.510 -0.035 0.000 1.083 174 N CA 0.235 53.261 53.050 -0.040 0.000 0.703 174 N CB -1.517 36.948 38.487 -0.037 0.000 1.005 174 N HN 0.409 nan 8.380 nan 0.000 0.550 175 A N 0.974 123.770 122.820 -0.040 0.000 2.366 175 A HA 0.504 4.824 4.320 -0.000 0.000 0.249 175 A C 1.051 178.696 177.584 0.103 0.000 1.084 175 A CA 0.257 52.282 52.037 -0.021 0.000 0.794 175 A CB 0.544 19.492 19.000 -0.087 0.000 1.034 175 A HN 0.532 nan 8.150 nan 0.000 0.491 176 S N 0.751 116.494 115.700 0.072 0.000 2.624 176 S HA 0.250 4.720 4.470 -0.000 0.000 0.263 176 S C 1.092 175.757 174.600 0.108 0.000 1.287 176 S CA 0.045 58.319 58.200 0.123 0.000 0.990 176 S CB 0.416 63.645 63.200 0.049 0.000 0.950 176 S HN 1.078 nan 8.310 nan 0.000 0.561 177 L N 1.680 122.969 121.223 0.109 0.000 1.970 177 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 177 L C 2.840 179.631 176.870 -0.132 0.000 1.071 177 L CA 2.920 57.686 54.840 -0.123 0.000 0.751 177 L CB -1.812 40.231 42.059 -0.027 0.000 0.889 177 L HN 1.081 nan 8.230 nan 0.000 0.432 178 T N -4.041 110.479 114.554 -0.057 0.000 2.803 178 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 178 T C 1.714 176.380 174.700 -0.057 0.000 1.052 178 T CA 1.505 63.574 62.100 -0.053 0.000 1.136 178 T CB -0.616 68.236 68.868 -0.028 0.000 0.864 178 T HN 0.440 nan 8.240 nan 0.000 0.467 179 D N 1.561 121.930 120.400 -0.052 0.000 2.110 179 D HA 0.110 4.750 4.640 -0.000 0.000 0.202 179 D C 2.563 178.819 176.300 -0.073 0.000 0.975 179 D CA 1.248 55.216 54.000 -0.053 0.000 0.839 179 D CB -0.236 40.539 40.800 -0.042 0.000 0.996 179 D HN 0.517 nan 8.370 nan 0.000 0.464 180 A N 1.686 124.452 122.820 -0.089 0.000 1.972 180 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 180 A C 2.167 179.682 177.584 -0.114 0.000 1.169 180 A CA 0.687 52.663 52.037 -0.103 0.000 0.635 180 A CB -0.567 18.360 19.000 -0.121 0.000 0.810 180 A HN 0.228 nan 8.150 nan 0.000 0.446 181 L N -0.445 120.697 121.223 -0.135 0.000 2.027 181 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 181 L C 2.534 179.360 176.870 -0.072 0.000 1.074 181 L CA 2.256 57.029 54.840 -0.111 0.000 0.745 181 L CB -0.734 41.256 42.059 -0.114 0.000 0.898 181 L HN 0.536 nan 8.230 nan 0.000 0.433 182 R N -0.059 120.402 120.500 -0.065 0.000 2.096 182 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 182 R C 2.289 178.560 176.300 -0.049 0.000 1.127 182 R CA 1.458 57.528 56.100 -0.050 0.000 0.968 182 R CB -0.200 30.073 30.300 -0.045 0.000 0.861 182 R HN 0.417 nan 8.270 nan 0.000 0.440 183 I N 0.430 120.967 120.570 -0.056 0.000 2.394 183 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 183 I C 2.441 178.524 176.117 -0.056 0.000 1.136 183 I CA 1.073 62.339 61.300 -0.056 0.000 1.425 183 I CB -0.217 37.746 38.000 -0.061 0.000 1.079 183 I HN 0.265 nan 8.210 nan 0.000 0.425 184 A N 0.311 123.100 122.820 -0.052 0.000 1.897 184 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 184 A C 2.352 179.913 177.584 -0.037 0.000 1.181 184 A CA 1.169 53.179 52.037 -0.046 0.000 0.620 184 A CB -0.765 18.212 19.000 -0.038 0.000 0.821 184 A HN 0.206 nan 8.150 nan 0.000 0.443 185 V N -0.017 119.877 119.914 -0.034 0.000 2.626 185 V HA -0.196 3.924 4.120 -0.000 0.000 0.252 185 V C 2.934 179.012 176.094 -0.027 0.000 1.067 185 V CA 1.703 63.988 62.300 -0.025 0.000 1.081 185 V CB -1.099 30.710 31.823 -0.024 0.000 0.686 185 V HN 0.592 nan 8.190 nan 0.000 0.468 186 A N 0.120 122.920 122.820 -0.034 0.000 1.897 186 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 186 A C 2.372 179.934 177.584 -0.038 0.000 1.181 186 A CA 1.689 53.705 52.037 -0.034 0.000 0.620 186 A CB -0.604 18.373 19.000 -0.038 0.000 0.821 186 A HN 0.538 nan 8.150 nan 0.000 0.443 187 A N -1.125 121.665 122.820 -0.050 0.000 2.066 187 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 187 A C 1.949 179.508 177.584 -0.041 0.000 1.157 187 A CA 1.290 53.291 52.037 -0.059 0.000 0.670 187 A CB -0.369 18.572 19.000 -0.098 0.000 0.804 187 A HN 0.392 nan 8.150 nan 0.000 0.453 188 L N -0.447 120.758 121.223 -0.030 0.000 2.156 188 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 188 L C 2.401 179.265 176.870 -0.010 0.000 1.095 188 L CA 1.695 56.526 54.840 -0.016 0.000 0.770 188 L CB -0.613 41.441 42.059 -0.009 0.000 0.914 188 L HN 0.481 nan 8.230 nan 0.000 0.439 189 R N -0.141 120.351 120.500 -0.013 0.000 2.066 189 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 189 R C 1.084 177.378 176.300 -0.009 0.000 1.131 189 R CA 1.029 57.123 56.100 -0.010 0.000 0.955 189 R CB -0.255 30.038 30.300 -0.012 0.000 0.851 189 R HN 0.306 nan 8.270 nan 0.000 0.432 190 A N 0.902 123.713 122.820 -0.014 0.000 3.030 190 A HA 0.443 4.762 4.320 -0.000 0.000 0.273 190 A C -0.062 177.517 177.584 -0.009 0.000 1.841 190 A CA 0.668 52.698 52.037 -0.012 0.000 1.479 190 A CB -0.783 18.206 19.000 -0.018 0.000 1.048 190 A HN 0.633 nan 8.150 nan 0.000 0.612 205 V N 0.646 120.561 119.914 0.001 0.000 2.720 205 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 205 V C 2.898 178.996 176.094 0.007 0.000 1.082 205 V CA 2.767 65.070 62.300 0.004 0.000 1.101 205 V CB -0.571 31.254 31.823 0.003 0.000 0.693 205 V HN 1.058 nan 8.190 nan 0.000 0.479 206 A N 0.177 123.001 122.820 0.005 0.000 2.208 206 A HA 0.054 4.374 4.320 -0.000 0.000 0.209 206 A C 2.030 179.618 177.584 0.007 0.000 1.161 206 A CA 1.118 53.158 52.037 0.006 0.000 0.782 206 A CB -0.182 18.819 19.000 0.003 0.000 0.816 206 A HN 0.668 nan 8.150 nan 0.000 0.477 207 S N -1.521 114.185 115.700 0.009 0.000 2.819 207 S HA 0.599 5.069 4.470 -0.000 0.000 0.249 207 S C -0.177 174.433 174.600 0.017 0.000 1.030 207 S CA -0.440 57.767 58.200 0.012 0.000 1.052 207 S CB -0.290 62.915 63.200 0.008 0.000 1.017 207 S HN 0.200 nan 8.310 nan 0.000 0.576 208 L N 1.033 122.268 121.223 0.019 0.000 2.409 208 L HA 0.631 4.971 4.340 -0.000 0.000 0.262 208 L C -0.937 175.954 176.870 0.034 0.000 0.992 208 L CA -0.508 54.347 54.840 0.025 0.000 0.817 208 L CB 2.563 44.633 42.059 0.018 0.000 1.350 208 L HN 0.215 nan 8.230 nan 0.000 0.411 209 E N 1.583 121.811 120.200 0.047 0.000 2.216 209 E HA 0.592 4.942 4.350 -0.000 0.000 0.260 209 E C -1.824 174.817 176.600 0.067 0.000 0.880 209 E CA -0.493 55.944 56.400 0.062 0.000 0.765 209 E CB 2.216 31.966 29.700 0.083 0.000 1.174 209 E HN 0.280 nan 8.360 nan 0.000 0.417 210 V N 2.561 122.507 119.914 0.053 0.000 2.604 210 V HA 0.907 5.027 4.120 -0.000 0.000 0.305 210 V C -0.540 175.569 176.094 0.025 0.000 1.043 210 V CA -0.495 61.833 62.300 0.046 0.000 0.888 210 V CB 1.576 33.404 31.823 0.008 0.000 0.995 210 V HN 0.799 nan 8.190 nan 0.000 0.429 211 A N 3.552 126.399 122.820 0.046 0.000 2.604 211 A HA 0.940 5.260 4.320 -0.000 0.000 0.295 211 A C -1.103 176.489 177.584 0.014 0.000 1.067 211 A CA -0.463 51.524 52.037 -0.082 0.000 0.683 211 A CB 2.124 20.987 19.000 -0.229 0.000 1.281 211 A HN 1.564 nan 8.150 nan 0.000 0.407 212 V N -1.079 118.759 119.914 -0.127 0.000 2.914 212 V HA 0.782 4.902 4.120 -0.000 0.000 0.314 212 V C -0.623 175.496 176.094 0.040 0.000 1.084 212 V CA -0.843 61.460 62.300 0.005 0.000 0.963 212 V CB 1.782 33.627 31.823 0.037 0.000 1.025 212 V HN 0.777 nan 8.190 nan 0.000 0.432 213 L N 2.474 123.797 121.223 0.166 0.000 2.360 213 L HA 0.433 4.773 4.340 -0.000 0.000 0.265 213 L C -0.408 176.552 176.870 0.148 0.000 1.066 213 L CA -0.196 54.773 54.840 0.216 0.000 0.929 213 L CB 0.746 42.967 42.059 0.271 0.000 1.306 213 L HN 0.807 nan 8.230 nan 0.000 0.434 214 D N 2.392 122.866 120.400 0.123 0.000 2.344 214 D HA 0.160 4.800 4.640 -0.000 0.000 0.253 214 D C 1.037 177.388 176.300 0.085 0.000 1.255 214 D CA -0.020 54.040 54.000 0.100 0.000 0.894 214 D CB 1.734 42.589 40.800 0.092 0.000 1.067 214 D HN 0.516 nan 8.370 nan 0.000 0.492 215 A N 4.393 127.243 122.820 0.050 0.000 2.248 215 A HA -0.135 4.185 4.320 -0.000 0.000 0.210 215 A C 1.775 179.437 177.584 0.131 0.000 1.174 215 A CA 0.511 52.587 52.037 0.065 0.000 0.750 215 A CB -0.361 18.644 19.000 0.009 0.000 0.780 215 A HN 0.681 nan 8.150 nan 0.000 0.478 216 N N -0.137 118.643 118.700 0.133 0.000 2.280 216 N HA 0.014 4.754 4.740 -0.000 0.000 0.192 216 N C -0.172 175.466 175.510 0.215 0.000 1.109 216 N CA -0.068 53.113 53.050 0.219 0.000 0.855 216 N CB 0.129 38.698 38.487 0.137 0.000 0.974 216 N HN 0.388 nan 8.380 nan 0.000 0.482 217 R N 1.035 121.608 120.500 0.122 0.000 2.357 217 R HA 0.178 4.518 4.340 -0.000 0.000 0.296 217 R C -1.628 174.616 176.300 -0.094 0.000 1.052 217 R CA -1.421 54.681 56.100 0.003 0.000 0.988 217 R CB 0.844 31.163 30.300 0.032 0.000 1.025 217 R HN 0.030 nan 8.270 nan 0.000 0.469 218 P HA -0.164 nan 4.420 nan 0.000 0.215 218 P C 0.877 178.121 177.300 -0.094 0.000 1.157 218 P CA 1.594 64.438 63.100 -0.426 0.000 0.874 218 P CB 0.306 31.793 31.700 -0.356 0.000 0.790 219 R N -2.406 118.072 120.500 -0.037 0.000 3.609 219 R HA 0.228 4.568 4.340 -0.000 0.000 0.149 219 R C 0.220 176.539 176.300 0.031 0.000 0.948 219 R CA -0.150 55.964 56.100 0.024 0.000 1.014 219 R CB 0.526 30.830 30.300 0.006 0.000 1.404 219 R HN -0.121 nan 8.270 nan 0.000 0.493 220 R N 1.138 121.650 120.500 0.020 0.000 2.272 220 R HA 0.252 4.592 4.340 -0.000 0.000 0.334 220 R C 0.442 176.800 176.300 0.097 0.000 1.117 220 R CA 0.163 56.294 56.100 0.052 0.000 0.966 220 R CB 1.436 31.762 30.300 0.045 0.000 1.049 220 R HN 0.350 nan 8.270 nan 0.000 0.477 221 A N 4.379 127.278 122.820 0.131 0.000 1.968 221 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 221 A C 0.608 178.313 177.584 0.203 0.000 1.169 221 A CA 0.433 52.561 52.037 0.152 0.000 0.638 221 A CB -0.089 19.002 19.000 0.152 0.000 0.812 221 A HN 0.629 nan 8.150 nan 0.000 0.446 222 F N 0.965 120.979 119.950 0.108 0.000 2.543 222 F HA 0.404 4.930 4.527 -0.000 0.000 0.375 222 F C 0.691 176.552 175.800 0.102 0.000 1.075 222 F CA 0.296 58.375 58.000 0.131 0.000 1.225 222 F CB 0.273 39.347 39.000 0.124 0.000 1.099 222 F HN 0.152 nan 8.300 nan 0.000 0.561 223 R N 5.966 126.207 120.500 -0.432 0.000 2.548 223 R HA 0.384 4.724 4.340 -0.000 0.000 0.280 223 R C -1.143 174.907 176.300 -0.417 0.000 1.061 223 R CA -0.875 55.072 56.100 -0.255 0.000 0.915 223 R CB 1.360 31.606 30.300 -0.090 0.000 1.210 223 R HN 0.726 nan 8.270 nan 0.000 0.442 224 R N 3.883 124.248 120.500 -0.224 0.000 2.349 224 R HA 0.414 4.754 4.340 -0.000 0.000 0.299 224 R C -0.278 175.981 176.300 -0.068 0.000 1.027 224 R CA -0.379 55.636 56.100 -0.141 0.000 0.958 224 R CB 1.115 31.416 30.300 0.002 0.000 1.047 224 R HN 0.452 nan 8.270 nan 0.000 0.468 225 I N 3.083 123.620 120.570 -0.055 0.000 2.388 225 I HA 0.178 4.348 4.170 -0.000 0.000 0.281 225 I C 0.123 176.234 176.117 -0.011 0.000 1.046 225 I CA -0.354 60.928 61.300 -0.032 0.000 1.187 225 I CB 1.261 39.236 38.000 -0.041 0.000 1.351 225 I HN 0.646 nan 8.210 nan 0.000 0.472 226 T N 1.176 115.730 114.554 -0.000 0.000 2.930 226 T HA 0.786 5.136 4.350 -0.000 0.000 0.290 226 T C 0.827 175.531 174.700 0.006 0.000 1.052 226 T CA -0.057 62.048 62.100 0.009 0.000 1.017 226 T CB 1.949 70.829 68.868 0.020 0.000 1.137 226 T HN 0.782 nan 8.240 nan 0.000 0.511 227 G N 1.537 110.341 108.800 0.008 0.000 2.690 227 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.334 227 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.334 227 G C 1.348 176.249 174.900 0.002 0.000 1.250 227 G CA 1.526 46.630 45.100 0.006 0.000 0.994 227 G HN 1.455 nan 8.290 nan 0.000 0.549 228 S N 0.522 116.224 115.700 0.003 0.000 2.370 228 S HA 0.014 4.484 4.470 -0.000 0.000 0.226 228 S C 2.772 177.371 174.600 -0.001 0.000 1.033 228 S CA 2.361 60.561 58.200 0.001 0.000 1.011 228 S CB -0.677 62.524 63.200 0.002 0.000 0.852 228 S HN 1.769 nan 8.310 nan 0.000 0.457 229 A N 0.587 123.407 122.820 -0.001 0.000 2.014 229 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 229 A C 2.052 179.630 177.584 -0.009 0.000 1.163 229 A CA 1.295 53.329 52.037 -0.004 0.000 0.652 229 A CB -0.551 18.447 19.000 -0.003 0.000 0.808 229 A HN 0.555 nan 8.150 nan 0.000 0.449 230 L N -0.345 120.873 121.223 -0.008 0.000 2.179 230 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 230 L C 2.300 179.163 176.870 -0.012 0.000 1.096 230 L CA 1.770 56.603 54.840 -0.013 0.000 0.779 230 L CB -0.658 41.396 42.059 -0.009 0.000 0.922 230 L HN 0.459 nan 8.230 nan 0.000 0.443 231 Q N -0.402 119.393 119.800 -0.008 0.000 2.135 231 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 231 Q C 2.214 178.208 176.000 -0.010 0.000 0.981 231 Q CA 1.647 57.445 55.803 -0.008 0.000 0.856 231 Q CB -0.364 28.371 28.738 -0.005 0.000 0.902 231 Q HN 0.683 nan 8.270 nan 0.000 0.425 232 A N 0.599 123.413 122.820 -0.010 0.000 1.930 232 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 232 A C 1.886 179.462 177.584 -0.014 0.000 1.175 232 A CA 1.072 53.103 52.037 -0.010 0.000 0.627 232 A CB -0.326 18.669 19.000 -0.008 0.000 0.815 232 A HN 0.231 nan 8.150 nan 0.000 0.443 233 L N -0.553 120.658 121.223 -0.019 0.000 2.465 233 L HA 0.120 4.460 4.340 -0.000 0.000 0.224 233 L C 1.156 178.008 176.870 -0.030 0.000 1.145 233 L CA 0.682 55.506 54.840 -0.027 0.000 0.834 233 L CB -0.944 41.093 42.059 -0.037 0.000 0.944 233 L HN 0.320 nan 8.230 nan 0.000 0.451 234 L N 0.000 121.208 121.223 -0.025 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 42.047 42.059 -0.020 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502