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 1oiy_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.575 174.600 -0.042 0.000 1.055 0 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 0 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 1 M N 1.996 121.553 119.600 -0.071 0.000 2.496 1 M HA 0.366 4.846 4.480 0.000 0.000 0.330 1 M C 1.266 177.550 176.300 -0.026 0.000 1.133 1 M CA 0.197 55.473 55.300 -0.041 0.000 0.964 1 M CB -0.084 32.380 32.600 -0.227 0.000 1.401 1 M HN 0.446 nan 8.290 nan 0.000 0.520 2 E N 1.707 121.870 120.200 -0.061 0.000 2.114 2 E HA -0.233 4.117 4.350 0.000 0.000 0.199 2 E C 0.962 177.487 176.600 -0.124 0.000 1.008 2 E CA 1.427 57.781 56.400 -0.076 0.000 0.810 2 E CB 0.266 29.921 29.700 -0.075 0.000 0.739 2 E HN 0.445 nan 8.360 nan 0.000 0.456 3 N N -0.483 118.079 118.700 -0.230 0.000 2.461 3 N HA -0.002 4.739 4.740 0.000 0.000 0.188 3 N C -0.777 174.400 175.510 -0.555 0.000 1.134 3 N CA 0.471 53.282 53.050 -0.399 0.000 0.878 3 N CB 0.109 38.298 38.487 -0.496 0.000 0.972 3 N HN 0.020 nan 8.380 nan 0.000 0.456 4 F N 0.447 120.344 119.950 -0.089 0.000 2.469 4 F HA 0.349 4.876 4.527 0.000 0.000 0.332 4 F C 0.495 176.245 175.800 -0.083 0.000 1.103 4 F CA -1.110 56.839 58.000 -0.085 0.000 0.979 4 F CB 1.558 40.494 39.000 -0.106 0.000 1.137 4 F HN -0.246 nan 8.300 nan 0.000 0.463 5 Q N 3.997 123.882 119.800 0.142 0.000 2.348 5 Q HA 0.308 4.649 4.340 0.000 0.000 0.265 5 Q C -0.974 175.050 176.000 0.039 0.000 0.998 5 Q CA -0.695 55.138 55.803 0.049 0.000 0.831 5 Q CB 0.987 29.733 28.738 0.014 0.000 1.251 5 Q HN 0.349 nan 8.270 nan 0.000 0.456 6 K N 2.934 123.329 120.400 -0.009 0.000 2.382 6 K HA 0.099 4.419 4.320 0.000 0.000 0.275 6 K C -0.005 176.590 176.600 -0.008 0.000 1.009 6 K CA 0.015 56.281 56.287 -0.037 0.000 0.970 6 K CB 1.296 33.713 32.500 -0.138 0.000 0.934 6 K HN 0.530 nan 8.250 nan 0.000 0.479 7 V N 0.800 120.723 119.914 0.014 0.000 2.735 7 V HA -0.007 4.113 4.120 0.000 0.000 0.234 7 V C 0.487 176.603 176.094 0.037 0.000 1.121 7 V CA 0.868 63.172 62.300 0.007 0.000 1.160 7 V CB 0.063 31.867 31.823 -0.030 0.000 0.908 7 V HN 0.941 nan 8.190 nan 0.000 0.495 8 E N 0.152 120.401 120.200 0.081 0.000 2.388 8 E HA 0.264 4.614 4.350 0.000 0.000 0.280 8 E C -1.400 175.310 176.600 0.184 0.000 1.019 8 E CA -0.764 55.700 56.400 0.107 0.000 0.806 8 E CB 2.062 31.796 29.700 0.058 0.000 1.246 8 E HN 0.069 nan 8.360 nan 0.000 0.443 9 K N 2.241 122.751 120.400 0.184 0.000 2.202 9 K HA 0.274 4.594 4.320 0.000 0.000 0.264 9 K C 0.368 176.963 176.600 -0.008 0.000 1.010 9 K CA -0.061 56.267 56.287 0.070 0.000 0.940 9 K CB 0.739 33.237 32.500 -0.002 0.000 0.983 9 K HN 0.603 nan 8.250 nan 0.000 0.475 10 I N 0.570 121.091 120.570 -0.082 0.000 3.565 10 I HA 0.189 4.359 4.170 0.000 0.000 0.287 10 I C 0.869 176.928 176.117 -0.097 0.000 1.193 10 I CA 0.289 61.557 61.300 -0.053 0.000 1.402 10 I CB 0.912 38.904 38.000 -0.013 0.000 1.284 10 I HN 0.838 nan 8.210 nan 0.000 0.454 11 G N 0.612 109.318 108.800 -0.157 0.000 2.320 11 G HA2 0.269 4.229 3.960 0.000 0.000 0.297 11 G HA3 0.269 4.229 3.960 0.000 0.000 0.297 11 G C -1.830 172.961 174.900 -0.182 0.000 1.344 11 G CA -0.782 44.229 45.100 -0.148 0.000 0.851 11 G HN 0.037 nan 8.290 nan 0.000 0.567 12 E N -0.101 120.009 120.200 -0.150 0.000 2.191 12 E HA 0.558 4.908 4.350 0.000 0.000 0.263 12 E C 0.587 177.110 176.600 -0.127 0.000 0.881 12 E CA -0.616 55.694 56.400 -0.150 0.000 0.757 12 E CB 2.299 31.927 29.700 -0.119 0.000 1.147 12 E HN 0.710 nan 8.360 nan 0.000 0.414 13 G N 0.970 109.682 108.800 -0.145 0.000 2.928 13 G HA2 -0.018 3.942 3.960 0.000 0.000 0.163 13 G HA3 -0.018 3.942 3.960 0.000 0.000 0.163 13 G C 1.082 175.946 174.900 -0.059 0.000 1.573 13 G CA 0.498 45.531 45.100 -0.112 0.000 1.084 13 G HN 0.528 nan 8.290 nan 0.000 0.569 14 T N -2.313 112.239 114.554 -0.002 0.000 2.985 14 T HA 0.139 4.489 4.350 0.000 0.000 0.266 14 T C 0.510 175.312 174.700 0.169 0.000 1.076 14 T CA 1.397 63.542 62.100 0.075 0.000 1.135 14 T CB -0.368 68.564 68.868 0.106 0.000 0.890 14 T HN 0.743 nan 8.240 nan 0.000 0.480 15 Y N -1.145 119.140 120.300 -0.025 0.000 2.588 15 Y HA 0.648 5.198 4.550 0.000 0.000 0.343 15 Y C 0.210 176.094 175.900 -0.026 0.000 1.065 15 Y CA -1.411 56.676 58.100 -0.022 0.000 1.038 15 Y CB 1.072 39.525 38.460 -0.011 0.000 1.297 15 Y HN 0.457 nan 8.280 nan 0.000 0.467 16 G N 0.223 108.954 108.800 -0.116 0.000 2.782 16 G HA2 0.080 4.040 3.960 0.000 0.000 0.228 16 G HA3 0.080 4.040 3.960 0.000 0.000 0.228 16 G C -1.804 172.978 174.900 -0.197 0.000 1.372 16 G CA -0.454 44.526 45.100 -0.200 0.000 0.862 16 G HN 1.242 nan 8.290 nan 0.000 0.547 17 V N -0.617 119.182 119.914 -0.191 0.000 2.769 17 V HA 0.669 4.789 4.120 0.000 0.000 0.312 17 V C 0.294 176.198 176.094 -0.317 0.000 1.061 17 V CA -0.722 61.414 62.300 -0.274 0.000 0.931 17 V CB 1.983 33.621 31.823 -0.308 0.000 1.010 17 V HN 1.037 nan 8.190 nan 0.000 0.433 18 V N 4.436 124.124 119.914 -0.377 0.000 2.378 18 V HA 0.489 4.609 4.120 0.000 0.000 0.288 18 V C -0.969 174.921 176.094 -0.339 0.000 1.016 18 V CA -0.626 61.523 62.300 -0.252 0.000 0.840 18 V CB 1.001 32.728 31.823 -0.160 0.000 0.994 18 V HN 0.737 nan 8.190 nan 0.000 0.431 19 Y N 2.427 122.741 120.300 0.023 0.000 2.488 19 Y HA 0.562 5.112 4.550 0.000 0.000 0.325 19 Y C 0.428 176.362 175.900 0.056 0.000 1.204 19 Y CA -0.946 57.174 58.100 0.033 0.000 1.229 19 Y CB 1.253 39.730 38.460 0.029 0.000 1.274 19 Y HN 0.465 nan 8.280 nan 0.000 0.493 20 K N 1.091 121.623 120.400 0.219 0.000 2.185 20 K HA 0.749 5.069 4.320 0.000 0.000 0.271 20 K C -1.147 175.491 176.600 0.062 0.000 1.013 20 K CA -0.195 56.147 56.287 0.092 0.000 0.943 20 K CB 0.561 33.036 32.500 -0.042 0.000 0.998 20 K HN 0.797 nan 8.250 nan 0.000 0.468 21 A N 3.262 126.088 122.820 0.011 0.000 2.572 21 A HA 0.598 4.918 4.320 0.000 0.000 0.295 21 A C -1.588 176.033 177.584 0.061 0.000 1.072 21 A CA -1.111 50.949 52.037 0.039 0.000 0.691 21 A CB 1.217 20.238 19.000 0.035 0.000 1.291 21 A HN 0.881 nan 8.150 nan 0.000 0.404 22 R N 1.552 122.110 120.500 0.097 0.000 2.437 22 R HA 0.490 4.830 4.340 0.000 0.000 0.310 22 R C -0.721 175.656 176.300 0.128 0.000 0.955 22 R CA -0.769 55.384 56.100 0.088 0.000 0.851 22 R CB 1.178 31.481 30.300 0.006 0.000 1.161 22 R HN 0.543 nan 8.270 nan 0.000 0.446 23 N N 2.971 121.741 118.700 0.118 0.000 2.434 23 N HA -0.037 4.703 4.740 0.000 0.000 0.268 23 N C 0.055 175.498 175.510 -0.112 0.000 1.256 23 N CA 0.329 53.313 53.050 -0.111 0.000 0.914 23 N CB 1.039 39.459 38.487 -0.112 0.000 1.088 23 N HN 0.691 nan 8.380 nan 0.000 0.478 24 K N 3.073 123.376 120.400 -0.160 0.000 2.148 24 K HA -0.020 4.300 4.320 0.000 0.000 0.204 24 K C 1.542 178.082 176.600 -0.100 0.000 1.050 24 K CA 0.962 57.184 56.287 -0.108 0.000 0.942 24 K CB 0.240 32.671 32.500 -0.115 0.000 0.724 24 K HN 0.538 nan 8.250 nan 0.000 0.446 25 L N -0.217 120.926 121.223 -0.133 0.000 2.102 25 L HA -0.095 4.245 4.340 0.000 0.000 0.202 25 L C 2.577 179.400 176.870 -0.078 0.000 1.076 25 L CA 1.408 56.185 54.840 -0.105 0.000 0.761 25 L CB -0.389 41.595 42.059 -0.125 0.000 0.921 25 L HN 0.306 nan 8.230 nan 0.000 0.444 26 T N -4.186 110.319 114.554 -0.082 0.000 3.035 26 T HA 0.137 4.487 4.350 0.000 0.000 0.259 26 T C 1.539 176.221 174.700 -0.030 0.000 1.078 26 T CA 0.692 62.763 62.100 -0.048 0.000 1.132 26 T CB 0.487 69.332 68.868 -0.038 0.000 0.900 26 T HN 0.451 nan 8.240 nan 0.000 0.480 27 G N 1.152 109.932 108.800 -0.033 0.000 2.179 27 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 27 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 27 G C -0.120 174.783 174.900 0.004 0.000 0.977 27 G CA 0.219 45.309 45.100 -0.017 0.000 0.641 27 G HN 0.722 nan 8.290 nan 0.000 0.533 28 E N 0.310 120.522 120.200 0.020 0.000 2.529 28 E HA 0.263 4.613 4.350 0.000 0.000 0.259 28 E C 0.398 177.039 176.600 0.069 0.000 0.966 28 E CA 0.297 56.731 56.400 0.057 0.000 0.937 28 E CB 0.589 30.343 29.700 0.090 0.000 0.923 28 E HN 0.220 nan 8.360 nan 0.000 0.468 29 V N 5.382 125.324 119.914 0.046 0.000 2.439 29 V HA 0.316 4.436 4.120 0.000 0.000 0.282 29 V C 0.370 176.512 176.094 0.079 0.000 1.039 29 V CA -0.428 61.866 62.300 -0.010 0.000 0.913 29 V CB 1.063 32.784 31.823 -0.170 0.000 0.983 29 V HN 0.500 nan 8.190 nan 0.000 0.460 30 V N 1.627 121.593 119.914 0.088 0.000 3.158 30 V HA 1.046 5.166 4.120 0.000 0.000 0.311 30 V C -0.232 175.983 176.094 0.202 0.000 1.181 30 V CA -1.053 61.351 62.300 0.173 0.000 1.054 30 V CB 2.071 33.962 31.823 0.112 0.000 1.085 30 V HN 1.068 nan 8.190 nan 0.000 0.446 31 A N 1.993 124.968 122.820 0.259 0.000 2.304 31 A HA 0.846 5.166 4.320 0.000 0.000 0.314 31 A C -0.767 176.942 177.584 0.208 0.000 1.187 31 A CA -0.582 51.608 52.037 0.255 0.000 0.810 31 A CB 0.587 19.724 19.000 0.228 0.000 1.183 31 A HN 0.923 nan 8.150 nan 0.000 0.487 32 L N 2.359 123.678 121.223 0.160 0.000 2.282 32 L HA 0.432 4.772 4.340 0.000 0.000 0.288 32 L C 0.423 177.417 176.870 0.207 0.000 1.033 32 L CA -0.386 54.543 54.840 0.148 0.000 0.807 32 L CB 1.629 43.758 42.059 0.118 0.000 1.209 32 L HN 0.698 nan 8.230 nan 0.000 0.423 33 K N 4.628 125.139 120.400 0.185 0.000 2.281 33 K HA 0.228 4.548 4.320 0.000 0.000 0.272 33 K C -0.551 176.052 176.600 0.005 0.000 1.048 33 K CA -0.617 55.717 56.287 0.078 0.000 0.898 33 K CB 0.817 33.373 32.500 0.093 0.000 1.128 33 K HN 0.340 nan 8.250 nan 0.000 0.460 34 K N 5.190 125.573 120.400 -0.029 0.000 2.172 34 K HA 0.342 4.662 4.320 0.000 0.000 0.276 34 K C -1.002 175.492 176.600 -0.176 0.000 1.013 34 K CA -0.453 55.696 56.287 -0.231 0.000 0.913 34 K CB 0.712 33.161 32.500 -0.085 0.000 1.055 34 K HN 0.580 nan 8.250 nan 0.000 0.461 35 I N 3.452 123.896 120.570 -0.211 0.000 2.548 35 I HA 0.255 4.425 4.170 0.000 0.000 0.287 35 I C -0.452 175.636 176.117 -0.048 0.000 1.103 35 I CA -0.787 60.484 61.300 -0.049 0.000 1.049 35 I CB 2.017 40.060 38.000 0.072 0.000 1.232 35 I HN 0.482 nan 8.210 nan 0.000 0.429 36 R N 5.294 125.793 120.500 -0.001 0.000 2.442 36 R HA 0.469 4.809 4.340 0.000 0.000 0.291 36 R C -1.037 175.277 176.300 0.022 0.000 1.069 36 R CA 0.093 56.195 56.100 0.003 0.000 1.022 36 R CB 0.414 30.723 30.300 0.015 0.000 0.976 36 R HN 0.500 nan 8.270 nan 0.000 0.443 37 L N 3.268 124.503 121.223 0.020 0.000 2.282 37 L HA 0.258 4.598 4.340 0.000 0.000 0.288 37 L C -0.279 176.603 176.870 0.020 0.000 1.033 37 L CA -0.522 54.335 54.840 0.028 0.000 0.807 37 L CB 1.597 43.679 42.059 0.037 0.000 1.209 37 L HN 0.511 nan 8.230 nan 0.000 0.423 38 D N 1.951 122.361 120.400 0.017 0.000 2.688 38 D HA 0.041 4.681 4.640 0.000 0.000 0.228 38 D C 1.275 177.580 176.300 0.009 0.000 1.116 38 D CA 0.152 54.159 54.000 0.012 0.000 1.023 38 D CB 0.588 41.393 40.800 0.009 0.000 1.100 38 D HN 0.457 nan 8.370 nan 0.000 0.487 39 T N 0.114 114.673 114.554 0.008 0.000 3.025 39 T HA -0.127 4.223 4.350 0.000 0.000 0.270 39 T C 1.276 175.977 174.700 0.002 0.000 1.126 39 T CA 1.097 63.199 62.100 0.004 0.000 1.105 39 T CB 0.258 69.128 68.868 0.004 0.000 0.884 39 T HN 0.195 nan 8.240 nan 0.000 0.522 40 E N -0.420 119.782 120.200 0.004 0.000 2.490 40 E HA 0.116 4.466 4.350 0.000 0.000 0.209 40 E C 1.939 178.540 176.600 0.002 0.000 0.971 40 E CA 0.315 56.717 56.400 0.003 0.000 0.988 40 E CB 0.603 30.305 29.700 0.003 0.000 1.029 40 E HN 0.606 nan 8.360 nan 0.000 0.496 41 T N -2.228 112.328 114.554 0.003 0.000 3.409 41 T HA 0.158 4.508 4.350 0.000 0.000 0.188 41 T C 1.227 175.928 174.700 0.001 0.000 0.929 41 T CA -0.246 61.855 62.100 0.002 0.000 1.184 41 T CB -0.151 68.719 68.868 0.003 0.000 1.570 41 T HN -0.227 nan 8.240 nan 0.000 0.367 42 E N 1.488 121.688 120.200 0.001 0.000 2.400 42 E HA 0.387 4.737 4.350 0.000 0.000 0.195 42 E C 1.429 178.029 176.600 -0.000 0.000 1.012 42 E CA 0.810 57.209 56.400 -0.002 0.000 0.875 42 E CB 0.063 29.759 29.700 -0.006 0.000 0.859 42 E HN 0.854 nan 8.360 nan 0.000 0.498 43 G N 0.755 109.558 108.800 0.004 0.000 2.498 43 G HA2 -0.312 3.649 3.960 0.000 0.000 0.245 43 G HA3 -0.312 3.649 3.960 0.000 0.000 0.245 43 G C -0.083 174.825 174.900 0.013 0.000 1.204 43 G CA -0.182 44.924 45.100 0.009 0.000 0.933 43 G HN 0.088 nan 8.290 nan 0.000 0.574 44 V N 4.245 124.171 119.914 0.021 0.000 2.521 44 V HA 0.400 4.520 4.120 0.000 0.000 0.286 44 V C -0.955 175.128 176.094 -0.018 0.000 1.034 44 V CA -0.171 62.142 62.300 0.022 0.000 1.045 44 V CB 0.780 32.634 31.823 0.051 0.000 0.974 44 V HN 0.711 nan 8.190 nan 0.000 0.480 45 P HA 0.125 nan 4.420 nan 0.000 0.272 45 P C 0.957 178.177 177.300 -0.133 0.000 1.223 45 P CA -0.193 62.849 63.100 -0.097 0.000 0.784 45 P CB 0.835 32.448 31.700 -0.144 0.000 0.923 46 S N 0.799 116.428 115.700 -0.118 0.000 2.419 46 S HA -0.189 4.281 4.470 0.000 0.000 0.235 46 S C 1.609 176.105 174.600 -0.174 0.000 1.019 46 S CA 1.910 60.044 58.200 -0.110 0.000 0.982 46 S CB -1.754 61.401 63.200 -0.075 0.000 0.789 46 S HN 0.667 nan 8.310 nan 0.000 0.490 47 T N -0.842 113.524 114.554 -0.312 0.000 2.904 47 T HA 0.327 4.677 4.350 0.000 0.000 0.267 47 T C 1.926 176.300 174.700 -0.544 0.000 1.059 47 T CA 0.806 62.632 62.100 -0.456 0.000 1.137 47 T CB -0.618 67.870 68.868 -0.633 0.000 0.879 47 T HN 0.556 nan 8.240 nan 0.000 0.467 48 A N 1.554 124.034 122.820 -0.566 0.000 1.874 48 A HA 0.274 4.594 4.320 0.000 0.000 0.214 48 A C 2.334 179.881 177.584 -0.062 0.000 1.189 48 A CA 0.753 52.692 52.037 -0.163 0.000 0.615 48 A CB -0.780 18.211 19.000 -0.014 0.000 0.830 48 A HN 0.491 nan 8.150 nan 0.000 0.443 49 I N -0.212 120.306 120.570 -0.087 0.000 2.087 49 I HA -0.380 3.790 4.170 0.000 0.000 0.240 49 I C 2.838 178.931 176.117 -0.039 0.000 1.054 49 I CA 1.782 63.051 61.300 -0.052 0.000 1.311 49 I CB -0.360 37.611 38.000 -0.048 0.000 1.024 49 I HN 0.334 nan 8.210 nan 0.000 0.402 50 R N 0.256 120.727 120.500 -0.048 0.000 2.070 50 R HA -0.222 4.118 4.340 0.000 0.000 0.233 50 R C 2.196 178.507 176.300 0.019 0.000 1.137 50 R CA 1.721 57.811 56.100 -0.017 0.000 0.945 50 R CB -0.676 29.613 30.300 -0.019 0.000 0.845 50 R HN 0.497 nan 8.270 nan 0.000 0.430 51 E N 0.859 121.086 120.200 0.045 0.000 2.085 51 E HA -0.183 4.168 4.350 0.000 0.000 0.194 51 E C 2.039 178.677 176.600 0.064 0.000 0.994 51 E CA 1.128 57.604 56.400 0.127 0.000 0.801 51 E CB -0.012 29.852 29.700 0.273 0.000 0.743 51 E HN 0.271 nan 8.360 nan 0.000 0.453 52 I N 0.730 121.316 120.570 0.027 0.000 2.193 52 I HA -0.265 3.905 4.170 0.000 0.000 0.240 52 I C 2.723 178.811 176.117 -0.048 0.000 1.084 52 I CA 1.223 62.507 61.300 -0.027 0.000 1.365 52 I CB -0.359 37.611 38.000 -0.051 0.000 1.064 52 I HN 0.173 nan 8.210 nan 0.000 0.410 53 S N 1.574 117.252 115.700 -0.036 0.000 2.359 53 S HA -0.188 4.282 4.470 0.000 0.000 0.224 53 S C 2.000 176.577 174.600 -0.039 0.000 1.035 53 S CA 1.269 59.447 58.200 -0.036 0.000 1.018 53 S CB -1.057 62.127 63.200 -0.026 0.000 0.876 53 S HN 0.395 nan 8.310 nan 0.000 0.448 54 L N -0.099 121.104 121.223 -0.034 0.000 2.109 54 L HA 0.087 4.428 4.340 0.000 0.000 0.207 54 L C 2.508 179.308 176.870 -0.118 0.000 1.086 54 L CA 0.574 55.388 54.840 -0.043 0.000 0.760 54 L CB -0.565 41.497 42.059 0.005 0.000 0.910 54 L HN 0.275 nan 8.230 nan 0.000 0.437 55 L N 0.022 121.149 121.223 -0.159 0.000 2.362 55 L HA -0.120 4.220 4.340 0.000 0.000 0.219 55 L C 2.297 179.071 176.870 -0.161 0.000 1.134 55 L CA 1.556 56.248 54.840 -0.247 0.000 0.807 55 L CB -0.590 41.350 42.059 -0.199 0.000 0.927 55 L HN 0.135 nan 8.230 nan 0.000 0.447 56 K N -0.975 119.359 120.400 -0.110 0.000 2.243 56 K HA -0.041 4.279 4.320 0.000 0.000 0.201 56 K C 1.654 178.217 176.600 -0.062 0.000 1.051 56 K CA 0.713 56.950 56.287 -0.084 0.000 0.970 56 K CB 0.128 32.586 32.500 -0.070 0.000 0.755 56 K HN 0.371 nan 8.250 nan 0.000 0.465 57 E N 0.462 120.629 120.200 -0.055 0.000 2.371 57 E HA 0.014 4.365 4.350 0.000 0.000 0.194 57 E C -0.116 176.465 176.600 -0.031 0.000 1.012 57 E CA 0.287 56.674 56.400 -0.023 0.000 0.860 57 E CB 0.280 29.978 29.700 -0.003 0.000 0.811 57 E HN 0.158 nan 8.360 nan 0.000 0.502 58 L N 2.219 123.392 121.223 -0.084 0.000 2.283 58 L HA 0.258 4.598 4.340 0.000 0.000 0.281 58 L C -0.136 176.636 176.870 -0.163 0.000 1.033 58 L CA -0.315 54.468 54.840 -0.096 0.000 0.848 58 L CB 0.614 42.578 42.059 -0.159 0.000 1.226 58 L HN -0.022 nan 8.230 nan 0.000 0.429 59 N N 3.115 121.707 118.700 -0.180 0.000 2.696 59 N HA 0.197 4.937 4.740 0.000 0.000 0.246 59 N C -1.334 173.895 175.510 -0.468 0.000 1.057 59 N CA -0.448 52.460 53.050 -0.236 0.000 0.867 59 N CB 0.738 39.150 38.487 -0.127 0.000 1.141 59 N HN 0.636 nan 8.380 nan 0.000 0.517 60 H N 2.716 121.415 119.070 -0.618 0.000 2.690 60 H HA 0.410 4.966 4.556 0.000 0.000 0.368 60 H C -1.678 173.437 175.328 -0.356 0.000 1.150 60 H CA -1.675 53.946 56.048 -0.713 0.000 1.174 60 H CB 2.114 31.245 29.762 -1.053 0.000 1.684 60 H HN 0.280 nan 8.280 nan 0.000 0.538 61 P HA -0.101 nan 4.420 nan 0.000 0.223 61 P C -0.300 177.003 177.300 0.005 0.000 1.144 61 P CA 1.201 64.192 63.100 -0.181 0.000 0.783 61 P CB 0.260 31.806 31.700 -0.258 0.000 0.771 62 N N -0.850 118.016 118.700 0.276 0.000 2.204 62 N HA 0.221 4.961 4.740 0.000 0.000 0.219 62 N C 0.024 175.542 175.510 0.014 0.000 1.151 62 N CA -0.172 52.940 53.050 0.103 0.000 0.867 62 N CB 0.348 38.862 38.487 0.045 0.000 1.043 62 N HN 0.142 nan 8.380 nan 0.000 0.516 63 I N 0.945 121.520 120.570 0.008 0.000 2.389 63 I HA 0.210 4.381 4.170 0.000 0.000 0.288 63 I C 0.183 176.289 176.117 -0.018 0.000 0.999 63 I CA -1.112 60.193 61.300 0.008 0.000 1.129 63 I CB 1.853 39.810 38.000 -0.071 0.000 1.288 63 I HN -0.170 nan 8.210 nan 0.000 0.444 64 V N 6.725 126.653 119.914 0.023 0.000 2.752 64 V HA -0.116 4.004 4.120 0.000 0.000 0.306 64 V C 0.466 176.597 176.094 0.060 0.000 1.099 64 V CA 0.579 62.885 62.300 0.011 0.000 1.240 64 V CB 0.691 32.479 31.823 -0.059 0.000 0.887 64 V HN 0.770 nan 8.190 nan 0.000 0.499 65 K N 5.488 125.948 120.400 0.100 0.000 2.262 65 K HA 0.384 4.704 4.320 0.000 0.000 0.282 65 K C -0.684 176.030 176.600 0.190 0.000 1.066 65 K CA -0.715 55.625 56.287 0.088 0.000 0.901 65 K CB 0.934 33.455 32.500 0.036 0.000 1.089 65 K HN 0.650 nan 8.250 nan 0.000 0.476 66 L N 6.685 127.932 121.223 0.039 0.000 2.325 66 L HA 0.154 4.494 4.340 0.000 0.000 0.284 66 L C 0.217 176.975 176.870 -0.186 0.000 1.089 66 L CA 0.428 55.116 54.840 -0.254 0.000 0.836 66 L CB 0.463 42.337 42.059 -0.308 0.000 1.184 66 L HN 0.850 nan 8.230 nan 0.000 0.444 67 L N 2.927 124.042 121.223 -0.180 0.000 2.249 67 L HA 0.267 4.607 4.340 0.000 0.000 0.207 67 L C 0.112 176.932 176.870 -0.083 0.000 1.090 67 L CA 0.436 55.228 54.840 -0.079 0.000 0.802 67 L CB -0.018 42.032 42.059 -0.014 0.000 0.947 67 L HN 0.668 nan 8.230 nan 0.000 0.453 68 D N -2.310 118.008 120.400 -0.135 0.000 2.742 68 D HA 0.337 4.977 4.640 0.000 0.000 0.262 68 D C -1.580 174.645 176.300 -0.126 0.000 1.240 68 D CA -0.210 53.737 54.000 -0.089 0.000 0.752 68 D CB 2.240 43.032 40.800 -0.012 0.000 1.290 68 D HN -0.345 nan 8.370 nan 0.000 0.420 69 V N 2.385 122.250 119.914 -0.081 0.000 2.524 69 V HA 0.515 4.635 4.120 0.000 0.000 0.297 69 V C -0.279 175.804 176.094 -0.018 0.000 1.035 69 V CA -0.531 61.719 62.300 -0.084 0.000 0.867 69 V CB 1.468 33.210 31.823 -0.135 0.000 1.004 69 V HN 0.455 nan 8.190 nan 0.000 0.426 70 I N 3.939 124.539 120.570 0.050 0.000 2.339 70 I HA 0.398 4.568 4.170 0.000 0.000 0.290 70 I C 0.050 176.295 176.117 0.213 0.000 0.994 70 I CA -0.134 61.235 61.300 0.116 0.000 1.191 70 I CB 1.130 39.185 38.000 0.092 0.000 1.343 70 I HN 0.610 nan 8.210 nan 0.000 0.458 71 H N 5.179 124.301 119.070 0.086 0.000 2.700 71 H HA 0.268 4.824 4.556 0.000 0.000 0.269 71 H C -0.061 175.316 175.328 0.082 0.000 1.222 71 H CA -0.607 55.488 56.048 0.079 0.000 1.254 71 H CB 0.635 30.424 29.762 0.045 0.000 1.413 71 H HN 0.672 nan 8.280 nan 0.000 0.507 72 T N -0.217 114.479 114.554 0.238 0.000 2.918 72 T HA 0.044 4.394 4.350 0.000 0.000 0.283 72 T C 1.330 176.045 174.700 0.025 0.000 1.001 72 T CA -0.775 61.395 62.100 0.118 0.000 1.041 72 T CB 1.874 70.839 68.868 0.161 0.000 1.028 72 T HN 0.690 nan 8.240 nan 0.000 0.511 73 E N 1.171 121.364 120.200 -0.012 0.000 2.114 73 E HA -0.250 4.100 4.350 0.000 0.000 0.199 73 E C 1.547 178.145 176.600 -0.002 0.000 1.008 73 E CA 2.135 58.515 56.400 -0.034 0.000 0.810 73 E CB -0.071 29.619 29.700 -0.016 0.000 0.739 73 E HN 0.830 nan 8.360 nan 0.000 0.456 74 N N -1.414 117.305 118.700 0.031 0.000 2.463 74 N HA 0.070 4.810 4.740 0.000 0.000 0.183 74 N C -0.228 175.305 175.510 0.038 0.000 1.064 74 N CA -0.029 53.041 53.050 0.033 0.000 0.879 74 N CB 0.590 39.097 38.487 0.033 0.000 1.148 74 N HN -0.168 nan 8.380 nan 0.000 0.451 75 K N 0.270 120.708 120.400 0.063 0.000 2.258 75 K HA 0.561 4.881 4.320 0.000 0.000 0.236 75 K C -1.574 175.060 176.600 0.057 0.000 1.008 75 K CA -0.692 55.593 56.287 -0.004 0.000 0.869 75 K CB 1.863 34.315 32.500 -0.080 0.000 1.171 75 K HN -0.179 nan 8.250 nan 0.000 0.447 76 L N 1.685 122.870 121.223 -0.063 0.000 2.436 76 L HA 0.456 4.796 4.340 0.000 0.000 0.268 76 L C -1.948 174.865 176.870 -0.095 0.000 0.974 76 L CA -0.375 54.499 54.840 0.056 0.000 0.826 76 L CB 1.184 43.287 42.059 0.072 0.000 1.291 76 L HN 0.568 nan 8.230 nan 0.000 0.406 77 Y N 4.988 125.299 120.300 0.018 0.000 2.341 77 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 77 Y C -0.356 175.493 175.900 -0.085 0.000 0.965 77 Y CA -0.846 57.240 58.100 -0.023 0.000 1.108 77 Y CB 1.832 40.266 38.460 -0.044 0.000 1.180 77 Y HN 0.307 nan 8.280 nan 0.000 0.458 78 L N 5.092 126.330 121.223 0.026 0.000 2.257 78 L HA 0.423 4.763 4.340 0.000 0.000 0.290 78 L C -0.636 176.103 176.870 -0.219 0.000 1.044 78 L CA -0.915 53.819 54.840 -0.177 0.000 0.810 78 L CB 0.856 42.782 42.059 -0.223 0.000 1.193 78 L HN 0.375 nan 8.230 nan 0.000 0.425 79 V N 4.537 124.282 119.914 -0.282 0.000 2.406 79 V HA 0.378 4.498 4.120 0.000 0.000 0.272 79 V C -0.207 175.729 176.094 -0.264 0.000 1.043 79 V CA -0.111 62.060 62.300 -0.215 0.000 0.915 79 V CB 1.085 32.818 31.823 -0.149 0.000 0.988 79 V HN 0.422 nan 8.190 nan 0.000 0.466 80 F N 2.207 122.146 119.950 -0.018 0.000 2.563 80 F HA 0.430 4.957 4.527 0.000 0.000 0.316 80 F C 0.610 176.432 175.800 0.037 0.000 1.076 80 F CA -1.046 56.955 58.000 0.002 0.000 0.921 80 F CB 1.851 40.850 39.000 -0.002 0.000 1.209 80 F HN 0.640 nan 8.300 nan 0.000 0.462 81 E N 1.724 122.091 120.200 0.278 0.000 2.442 81 E HA 0.013 4.363 4.350 0.000 0.000 0.262 81 E C -1.132 175.593 176.600 0.208 0.000 1.004 81 E CA -0.272 56.247 56.400 0.198 0.000 0.928 81 E CB 0.773 30.547 29.700 0.124 0.000 0.937 81 E HN 0.440 nan 8.360 nan 0.000 0.446 82 F N 3.171 123.159 119.950 0.063 0.000 2.396 82 F HA 0.372 4.899 4.527 0.000 0.000 0.343 82 F C -1.069 174.745 175.800 0.022 0.000 1.104 82 F CA -0.623 57.398 58.000 0.036 0.000 1.161 82 F CB 0.592 39.618 39.000 0.045 0.000 1.146 82 F HN 0.405 nan 8.300 nan 0.000 0.522 83 L N 5.182 125.943 121.223 -0.769 0.000 2.333 83 L HA 0.288 4.628 4.340 0.000 0.000 0.269 83 L C 0.944 177.209 176.870 -1.008 0.000 1.010 83 L CA -0.552 53.924 54.840 -0.607 0.000 0.818 83 L CB 1.478 43.329 42.059 -0.346 0.000 1.306 83 L HN 0.723 nan 8.230 nan 0.000 0.430 84 H N 0.870 119.646 119.070 -0.490 0.000 2.353 84 H HA -0.115 4.441 4.556 0.000 0.000 0.298 84 H C -0.096 175.095 175.328 -0.228 0.000 1.103 84 H CA 2.172 58.072 56.048 -0.246 0.000 1.293 84 H CB 0.414 30.134 29.762 -0.070 0.000 1.372 84 H HN 0.624 nan 8.280 nan 0.000 0.501 85 Q N -1.303 118.335 119.800 -0.271 0.000 2.943 85 Q HA 0.162 4.502 4.340 0.000 0.000 0.305 85 Q C -1.657 174.242 176.000 -0.168 0.000 0.873 85 Q CA -0.661 55.002 55.803 -0.233 0.000 0.773 85 Q CB 1.272 29.903 28.738 -0.179 0.000 1.501 85 Q HN 0.254 nan 8.270 nan 0.000 0.442 86 D N 0.308 120.636 120.400 -0.121 0.000 2.437 86 D HA 0.194 4.834 4.640 0.000 0.000 0.259 86 D C 0.454 176.727 176.300 -0.044 0.000 1.118 86 D CA -0.644 53.289 54.000 -0.112 0.000 1.017 86 D CB 1.569 42.300 40.800 -0.116 0.000 1.120 86 D HN 0.477 nan 8.370 nan 0.000 0.541 87 L N 0.589 121.775 121.223 -0.061 0.000 2.044 87 L HA -0.076 4.264 4.340 0.000 0.000 0.205 87 L C 2.463 179.393 176.870 0.100 0.000 1.075 87 L CA 1.693 56.543 54.840 0.016 0.000 0.747 87 L CB -0.915 41.115 42.059 -0.047 0.000 0.903 87 L HN 0.552 nan 8.230 nan 0.000 0.435 88 K N -0.411 120.013 120.400 0.039 0.000 2.059 88 K HA -0.277 4.043 4.320 0.000 0.000 0.212 88 K C 2.226 178.868 176.600 0.070 0.000 1.050 88 K CA 1.812 58.132 56.287 0.056 0.000 0.927 88 K CB -0.181 32.329 32.500 0.017 0.000 0.714 88 K HN 0.203 nan 8.250 nan 0.000 0.447 89 K N -0.270 120.167 120.400 0.062 0.000 2.439 89 K HA -0.108 4.212 4.320 0.000 0.000 0.197 89 K C 1.861 178.542 176.600 0.135 0.000 1.041 89 K CA 0.557 56.883 56.287 0.066 0.000 0.970 89 K CB -0.009 32.511 32.500 0.033 0.000 0.773 89 K HN 0.117 nan 8.250 nan 0.000 0.479 90 F N 1.451 121.415 119.950 0.024 0.000 2.179 90 F HA -0.089 4.438 4.527 0.000 0.000 0.292 90 F C 2.053 177.901 175.800 0.080 0.000 1.089 90 F CA 0.862 58.900 58.000 0.064 0.000 1.295 90 F CB -0.144 38.907 39.000 0.086 0.000 1.041 90 F HN -0.124 nan 8.300 nan 0.000 0.487 91 M N 0.364 120.023 119.600 0.098 0.000 2.147 91 M HA -0.306 4.174 4.480 0.000 0.000 0.253 91 M C 1.706 177.978 176.300 -0.048 0.000 1.075 91 M CA 2.104 57.417 55.300 0.021 0.000 1.085 91 M CB -1.396 31.260 32.600 0.094 0.000 1.305 91 M HN 0.163 nan 8.290 nan 0.000 0.409 92 D N 0.568 120.956 120.400 -0.019 0.000 2.081 92 D HA -0.069 4.571 4.640 0.000 0.000 0.194 92 D C 2.016 178.278 176.300 -0.064 0.000 0.986 92 D CA 1.810 55.795 54.000 -0.024 0.000 0.837 92 D CB -0.667 40.134 40.800 0.002 0.000 0.985 92 D HN 0.381 nan 8.370 nan 0.000 0.448 93 A N 0.384 123.161 122.820 -0.071 0.000 2.104 93 A HA -0.227 4.093 4.320 0.000 0.000 0.223 93 A C 2.347 179.846 177.584 -0.141 0.000 1.164 93 A CA 2.149 54.139 52.037 -0.079 0.000 0.659 93 A CB -0.540 18.429 19.000 -0.052 0.000 0.808 93 A HN 0.190 nan 8.150 nan 0.000 0.465 94 S N -1.863 113.692 115.700 -0.242 0.000 2.483 94 S HA 0.309 4.779 4.470 0.000 0.000 0.221 94 S C 2.196 176.722 174.600 -0.124 0.000 1.030 94 S CA 0.643 58.687 58.200 -0.259 0.000 0.925 94 S CB -0.197 62.730 63.200 -0.454 0.000 0.795 94 S HN 0.829 nan 8.310 nan 0.000 0.511 95 A N 2.406 125.173 122.820 -0.088 0.000 1.940 95 A HA -0.159 4.161 4.320 0.000 0.000 0.221 95 A C 1.880 179.441 177.584 -0.038 0.000 1.190 95 A CA 1.372 53.379 52.037 -0.049 0.000 0.647 95 A CB -0.945 18.036 19.000 -0.031 0.000 0.821 95 A HN 0.463 nan 8.150 nan 0.000 0.457 96 L N -1.045 120.158 121.223 -0.034 0.000 1.924 96 L HA -0.242 4.098 4.340 0.000 0.000 0.234 96 L C 2.783 179.635 176.870 -0.031 0.000 1.090 96 L CA 2.462 57.286 54.840 -0.027 0.000 0.816 96 L CB -1.512 40.534 42.059 -0.021 0.000 0.901 96 L HN 0.451 nan 8.230 nan 0.000 0.433 97 T N -0.701 113.833 114.554 -0.033 0.000 2.803 97 T HA 0.053 4.403 4.350 0.000 0.000 0.269 97 T C 0.920 175.604 174.700 -0.028 0.000 1.052 97 T CA 0.790 62.872 62.100 -0.031 0.000 1.136 97 T CB -0.570 68.278 68.868 -0.034 0.000 0.864 97 T HN 0.745 nan 8.240 nan 0.000 0.467 98 G N 0.913 109.689 108.800 -0.039 0.000 2.781 98 G HA2 -0.144 3.816 3.960 0.000 0.000 0.683 98 G HA3 -0.144 3.816 3.960 0.000 0.000 0.683 98 G C -0.640 174.252 174.900 -0.013 0.000 1.390 98 G CA -0.814 44.270 45.100 -0.027 0.000 0.850 98 G HN 0.503 nan 8.290 nan 0.000 0.557 99 I N 2.178 122.765 120.570 0.027 0.000 2.312 99 I HA 0.275 4.445 4.170 0.000 0.000 0.291 99 I C -1.658 174.518 176.117 0.098 0.000 1.031 99 I CA -1.775 59.584 61.300 0.097 0.000 1.293 99 I CB 1.320 39.442 38.000 0.204 0.000 1.403 99 I HN 0.227 nan 8.210 nan 0.000 0.484 100 P HA -0.101 nan 4.420 nan 0.000 0.264 100 P C 0.939 178.278 177.300 0.066 0.000 1.173 100 P CA -0.062 63.073 63.100 0.058 0.000 0.761 100 P CB 0.635 32.359 31.700 0.041 0.000 0.794 101 L N 5.250 126.514 121.223 0.069 0.000 2.043 101 L HA -0.130 4.210 4.340 0.000 0.000 0.212 101 L C -0.726 176.163 176.870 0.033 0.000 1.075 101 L CA 2.790 57.686 54.840 0.093 0.000 0.752 101 L CB -2.191 39.923 42.059 0.092 0.000 0.891 101 L HN 0.385 nan 8.230 nan 0.000 0.432 102 P HA -0.197 nan 4.420 nan 0.000 0.214 102 P C 1.883 179.127 177.300 -0.094 0.000 1.163 102 P CA 0.998 64.062 63.100 -0.060 0.000 0.889 102 P CB -0.031 31.639 31.700 -0.049 0.000 0.790 103 L N -0.690 120.463 121.223 -0.116 0.000 2.042 103 L HA -0.161 4.179 4.340 0.000 0.000 0.210 103 L C 2.228 178.921 176.870 -0.295 0.000 1.076 103 L CA 1.740 56.401 54.840 -0.298 0.000 0.749 103 L CB -1.370 40.537 42.059 -0.254 0.000 0.893 103 L HN -0.075 nan 8.230 nan 0.000 0.432 104 I N -0.732 119.822 120.570 -0.026 0.000 2.113 104 I HA -0.354 3.817 4.170 0.000 0.000 0.238 104 I C 2.505 178.712 176.117 0.150 0.000 1.070 104 I CA 1.590 62.980 61.300 0.149 0.000 1.332 104 I CB -0.548 37.626 38.000 0.290 0.000 1.044 104 I HN 0.297 nan 8.210 nan 0.000 0.402 105 K N 1.148 121.608 120.400 0.100 0.000 2.000 105 K HA -0.279 4.041 4.320 0.000 0.000 0.218 105 K C 2.360 179.029 176.600 0.115 0.000 1.053 105 K CA 2.445 58.752 56.287 0.034 0.000 0.946 105 K CB -0.366 31.972 32.500 -0.270 0.000 0.723 105 K HN 0.151 nan 8.250 nan 0.000 0.446 106 S N -0.588 115.123 115.700 0.018 0.000 2.414 106 S HA -0.254 4.216 4.470 0.000 0.000 0.238 106 S C 2.008 176.737 174.600 0.215 0.000 1.055 106 S CA 1.857 60.103 58.200 0.077 0.000 1.174 106 S CB -0.723 62.442 63.200 -0.059 0.000 1.087 106 S HN 0.474 nan 8.310 nan 0.000 0.428 107 Y N 1.165 121.518 120.300 0.087 0.000 2.193 107 Y HA -0.082 4.468 4.550 0.000 0.000 0.285 107 Y C 2.390 178.324 175.900 0.056 0.000 1.166 107 Y CA 0.988 59.120 58.100 0.054 0.000 1.181 107 Y CB -1.291 37.203 38.460 0.057 0.000 0.976 107 Y HN 0.357 nan 8.280 nan 0.000 0.520 108 L N -1.038 120.341 121.223 0.261 0.000 2.093 108 L HA -0.152 4.188 4.340 0.000 0.000 0.208 108 L C 2.204 179.161 176.870 0.144 0.000 1.085 108 L CA 1.361 56.306 54.840 0.175 0.000 0.755 108 L CB -1.115 41.007 42.059 0.106 0.000 0.904 108 L HN 0.098 nan 8.230 nan 0.000 0.435 109 F N 0.699 120.602 119.950 -0.078 0.000 2.046 109 F HA -0.266 4.261 4.527 0.000 0.000 0.297 109 F C 2.493 178.181 175.800 -0.187 0.000 1.123 109 F CA 2.219 59.982 58.000 -0.394 0.000 1.199 109 F CB -0.704 38.042 39.000 -0.423 0.000 0.972 109 F HN 0.236 nan 8.300 nan 0.000 0.474 110 Q N -0.001 119.726 119.800 -0.121 0.000 2.135 110 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 110 Q C 2.274 178.181 176.000 -0.156 0.000 0.981 110 Q CA 1.974 57.669 55.803 -0.180 0.000 0.856 110 Q CB -0.366 28.366 28.738 -0.010 0.000 0.902 110 Q HN 0.461 nan 8.270 nan 0.000 0.425 111 L N -0.073 121.100 121.223 -0.083 0.000 2.156 111 L HA -0.160 4.180 4.340 0.000 0.000 0.208 111 L C 2.091 178.894 176.870 -0.111 0.000 1.095 111 L CA 0.771 55.559 54.840 -0.087 0.000 0.770 111 L CB -0.214 41.819 42.059 -0.044 0.000 0.914 111 L HN 0.210 nan 8.230 nan 0.000 0.439 112 L N -0.950 120.208 121.223 -0.110 0.000 2.201 112 L HA -0.201 4.139 4.340 0.000 0.000 0.212 112 L C 2.655 179.428 176.870 -0.161 0.000 1.105 112 L CA 1.073 55.857 54.840 -0.093 0.000 0.775 112 L CB -0.404 41.626 42.059 -0.048 0.000 0.913 112 L HN 0.351 nan 8.230 nan 0.000 0.440 113 Q N -0.395 119.239 119.800 -0.277 0.000 1.990 113 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 113 Q C 2.372 178.131 176.000 -0.401 0.000 0.980 113 Q CA 1.466 57.111 55.803 -0.265 0.000 0.832 113 Q CB -0.575 28.017 28.738 -0.244 0.000 0.897 113 Q HN 0.574 nan 8.270 nan 0.000 0.427 114 G N 1.573 110.081 108.800 -0.487 0.000 2.547 114 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 114 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 114 G C 1.389 176.140 174.900 -0.249 0.000 1.140 114 G CA 1.095 45.893 45.100 -0.503 0.000 0.760 114 G HN 0.237 nan 8.290 nan 0.000 0.583 115 L N 1.030 122.142 121.223 -0.185 0.000 2.131 115 L HA 0.389 4.729 4.340 0.000 0.000 0.206 115 L C 3.043 179.763 176.870 -0.251 0.000 1.087 115 L CA 1.821 56.533 54.840 -0.214 0.000 0.767 115 L CB -0.873 41.078 42.059 -0.180 0.000 0.917 115 L HN 0.224 nan 8.230 nan 0.000 0.441 116 A N -0.705 122.076 122.820 -0.066 0.000 1.917 116 A HA -0.292 4.028 4.320 0.000 0.000 0.219 116 A C 2.282 179.939 177.584 0.121 0.000 1.182 116 A CA 2.091 54.173 52.037 0.075 0.000 0.633 116 A CB -1.256 17.798 19.000 0.090 0.000 0.819 116 A HN 0.491 nan 8.150 nan 0.000 0.448 117 F N 0.353 120.281 119.950 -0.037 0.000 2.069 117 F HA -0.304 4.223 4.527 0.000 0.000 0.298 117 F C 2.707 178.605 175.800 0.164 0.000 1.113 117 F CA 1.937 59.981 58.000 0.074 0.000 1.214 117 F CB -0.539 38.389 39.000 -0.119 0.000 0.978 117 F HN 0.347 nan 8.300 nan 0.000 0.474 118 C N -0.270 119.175 119.300 0.242 0.000 2.393 118 C HA -0.263 4.197 4.460 0.000 0.000 0.276 118 C C 2.735 177.896 174.990 0.285 0.000 1.215 118 C CA 1.312 60.465 59.018 0.225 0.000 1.743 118 C CB -1.641 26.199 27.740 0.166 0.000 2.044 118 C HN 0.506 nan 8.230 nan 0.000 0.464 119 H N 1.203 120.439 119.070 0.275 0.000 2.319 119 H HA -0.092 4.464 4.556 0.000 0.000 0.299 119 H C 2.458 177.909 175.328 0.205 0.000 1.092 119 H CA 1.941 58.174 56.048 0.309 0.000 1.302 119 H CB -1.044 28.861 29.762 0.237 0.000 1.373 119 H HN 0.445 nan 8.280 nan 0.000 0.497 120 S N 0.424 116.257 115.700 0.222 0.000 2.402 120 S HA -0.177 4.293 4.470 0.000 0.000 0.233 120 S C 0.828 175.271 174.600 -0.262 0.000 1.030 120 S CA 1.473 59.639 58.200 -0.057 0.000 1.003 120 S CB -0.287 62.783 63.200 -0.217 0.000 0.813 120 S HN 0.633 nan 8.310 nan 0.000 0.477 121 H N 0.698 119.710 119.070 -0.097 0.000 2.524 121 H HA 0.401 4.957 4.556 0.000 0.000 0.297 121 H C 0.492 175.727 175.328 -0.155 0.000 1.115 121 H CA -0.290 55.683 56.048 -0.124 0.000 1.027 121 H CB -0.305 29.394 29.762 -0.105 0.000 1.591 121 H HN 0.327 nan 8.280 nan 0.000 0.543 122 R N -1.829 118.545 120.500 -0.209 0.000 3.627 122 R HA -0.163 4.177 4.340 0.000 0.000 0.281 122 R C -1.519 174.447 176.300 -0.557 0.000 1.140 122 R CA 0.710 56.286 56.100 -0.874 0.000 0.761 122 R CB -3.186 26.602 30.300 -0.852 0.000 1.181 122 R HN 0.167 nan 8.270 nan 0.000 0.472 123 V N 1.312 121.268 119.914 0.069 0.000 2.409 123 V HA 0.414 4.534 4.120 0.000 0.000 0.291 123 V C 0.612 177.006 176.094 0.500 0.000 1.020 123 V CA -0.833 61.618 62.300 0.251 0.000 0.848 123 V CB 1.709 33.663 31.823 0.219 0.000 0.990 123 V HN 0.285 nan 8.190 nan 0.000 0.430 124 L N 4.499 126.020 121.223 0.496 0.000 2.290 124 L HA 0.387 4.727 4.340 0.000 0.000 0.284 124 L C 1.506 178.539 176.870 0.273 0.000 1.078 124 L CA -0.442 54.648 54.840 0.416 0.000 0.815 124 L CB 0.879 43.149 42.059 0.351 0.000 1.162 124 L HN 0.758 nan 8.230 nan 0.000 0.435 125 H N 4.950 124.103 119.070 0.138 0.000 2.268 125 H HA -0.019 4.537 4.556 0.000 0.000 0.304 125 H C 0.682 175.996 175.328 -0.023 0.000 1.064 125 H CA 1.615 57.628 56.048 -0.058 0.000 1.316 125 H CB 0.473 30.129 29.762 -0.177 0.000 1.386 125 H HN 0.583 nan 8.280 nan 0.000 0.496 126 R N -0.033 120.633 120.500 0.277 0.000 3.872 126 R HA -0.170 4.170 4.340 0.000 0.000 0.341 126 R C -0.693 175.709 176.300 0.170 0.000 1.172 126 R CA 0.908 57.118 56.100 0.183 0.000 0.901 126 R CB -1.571 28.818 30.300 0.148 0.000 1.422 126 R HN 0.399 nan 8.270 nan 0.000 0.523 127 D N -0.255 120.315 120.400 0.284 0.000 3.244 127 D HA 0.131 4.771 4.640 0.000 0.000 0.292 127 D C -0.465 175.761 176.300 -0.122 0.000 1.652 127 D CA -0.174 53.900 54.000 0.124 0.000 0.803 127 D CB 0.247 41.123 40.800 0.127 0.000 1.390 127 D HN 0.136 nan 8.370 nan 0.000 0.528 128 L N 1.855 122.842 121.223 -0.393 0.000 2.453 128 L HA 0.299 4.639 4.340 0.000 0.000 0.272 128 L C 0.521 177.146 176.870 -0.410 0.000 1.182 128 L CA 0.625 55.145 54.840 -0.534 0.000 0.858 128 L CB 0.434 42.230 42.059 -0.439 0.000 1.120 128 L HN 0.117 nan 8.230 nan 0.000 0.474 129 K N 1.849 121.977 120.400 -0.452 0.000 2.675 129 K HA 0.263 4.583 4.320 0.000 0.000 0.280 129 K C -2.891 173.480 176.600 -0.381 0.000 0.993 129 K CA -1.394 54.494 56.287 -0.665 0.000 0.863 129 K CB 1.134 33.185 32.500 -0.748 0.000 1.438 129 K HN -0.054 nan 8.250 nan 0.000 0.389 130 P HA -0.161 nan 4.420 nan 0.000 0.223 130 P C 0.588 177.815 177.300 -0.121 0.000 1.144 130 P CA 1.211 64.236 63.100 -0.126 0.000 0.783 130 P CB 0.202 31.898 31.700 -0.006 0.000 0.771 131 Q N -1.023 118.689 119.800 -0.146 0.000 2.172 131 Q HA -0.050 4.291 4.340 0.000 0.000 0.200 131 Q C 1.170 177.087 176.000 -0.138 0.000 0.964 131 Q CA 1.128 56.857 55.803 -0.122 0.000 0.855 131 Q CB -0.842 27.823 28.738 -0.122 0.000 0.918 131 Q HN 0.245 nan 8.270 nan 0.000 0.444 132 N N -0.366 118.238 118.700 -0.160 0.000 2.313 132 N HA 0.175 4.915 4.740 0.000 0.000 0.207 132 N C -0.964 174.455 175.510 -0.152 0.000 1.141 132 N CA 0.194 53.156 53.050 -0.147 0.000 0.830 132 N CB 0.473 38.881 38.487 -0.133 0.000 1.008 132 N HN 0.152 nan 8.380 nan 0.000 0.481 133 L N 0.840 121.965 121.223 -0.164 0.000 2.406 133 L HA 0.518 4.859 4.340 0.000 0.000 0.272 133 L C -0.739 176.015 176.870 -0.193 0.000 0.980 133 L CA -0.621 54.114 54.840 -0.175 0.000 0.831 133 L CB 1.822 43.770 42.059 -0.184 0.000 1.253 133 L HN -0.245 nan 8.230 nan 0.000 0.406 134 L N 4.288 125.387 121.223 -0.206 0.000 2.333 134 L HA 0.768 5.108 4.340 0.000 0.000 0.269 134 L C -0.496 176.223 176.870 -0.252 0.000 1.010 134 L CA -0.977 53.728 54.840 -0.225 0.000 0.818 134 L CB 2.198 44.118 42.059 -0.231 0.000 1.306 134 L HN 0.555 nan 8.230 nan 0.000 0.430 135 I N -0.710 119.712 120.570 -0.246 0.000 2.969 135 I HA 0.656 4.826 4.170 0.000 0.000 0.307 135 I C -1.117 174.916 176.117 -0.139 0.000 1.149 135 I CA -0.531 60.621 61.300 -0.246 0.000 1.008 135 I CB 2.292 40.056 38.000 -0.392 0.000 1.232 135 I HN 0.669 nan 8.210 nan 0.000 0.435 136 N N -0.033 118.607 118.700 -0.100 0.000 2.531 136 N HA 0.433 5.173 4.740 0.000 0.000 0.290 136 N C -0.125 175.338 175.510 -0.079 0.000 1.257 136 N CA -0.382 52.637 53.050 -0.052 0.000 0.863 136 N CB 0.825 39.291 38.487 -0.036 0.000 1.320 136 N HN 0.731 nan 8.380 nan 0.000 0.538 137 T N -3.064 111.422 114.554 -0.114 0.000 4.492 137 T HA 0.219 4.570 4.350 0.000 0.000 0.222 137 T C -0.107 174.556 174.700 -0.063 0.000 0.836 137 T CA 0.112 62.129 62.100 -0.139 0.000 0.900 137 T CB -0.992 67.758 68.868 -0.197 0.000 1.399 137 T HN 0.685 nan 8.240 nan 0.000 0.877 138 E N -0.709 119.468 120.200 -0.038 0.000 2.552 138 E HA 0.246 4.596 4.350 0.000 0.000 0.189 138 E C 1.291 177.895 176.600 0.007 0.000 0.970 138 E CA 0.183 56.575 56.400 -0.013 0.000 1.571 138 E CB 0.530 30.224 29.700 -0.009 0.000 2.223 138 E HN 0.563 nan 8.360 nan 0.000 1.018 139 G N 1.591 110.410 108.800 0.033 0.000 2.296 139 G HA2 -0.167 3.793 3.960 0.000 0.000 0.188 139 G HA3 -0.167 3.793 3.960 0.000 0.000 0.188 139 G C 0.397 175.396 174.900 0.166 0.000 1.000 139 G CA -0.160 44.997 45.100 0.094 0.000 0.672 139 G HN 0.415 nan 8.290 nan 0.000 0.483 140 A N 0.207 123.068 122.820 0.069 0.000 2.462 140 A HA 0.680 5.000 4.320 0.000 0.000 0.243 140 A C 0.088 177.645 177.584 -0.044 0.000 1.076 140 A CA 0.866 52.919 52.037 0.027 0.000 0.773 140 A CB 0.477 19.468 19.000 -0.016 0.000 1.010 140 A HN 1.438 nan 8.150 nan 0.000 0.493 141 I N 0.830 121.345 120.570 -0.092 0.000 2.619 141 I HA 0.548 4.718 4.170 0.000 0.000 0.292 141 I C -0.925 175.104 176.117 -0.146 0.000 1.100 141 I CA -0.667 60.488 61.300 -0.242 0.000 1.043 141 I CB 1.841 39.546 38.000 -0.492 0.000 1.239 141 I HN 0.713 nan 8.210 nan 0.000 0.420 142 K N 7.230 127.542 120.400 -0.147 0.000 2.371 142 K HA 0.535 4.855 4.320 0.000 0.000 0.251 142 K C -1.227 175.334 176.600 -0.065 0.000 0.934 142 K CA -0.750 55.488 56.287 -0.082 0.000 0.798 142 K CB 2.354 34.818 32.500 -0.060 0.000 1.204 142 K HN 0.513 nan 8.250 nan 0.000 0.427 143 L N 2.663 123.887 121.223 0.001 0.000 2.559 143 L HA 0.187 4.527 4.340 0.000 0.000 0.274 143 L C 0.229 177.227 176.870 0.213 0.000 1.205 143 L CA 0.243 55.124 54.840 0.068 0.000 0.907 143 L CB 0.214 42.384 42.059 0.185 0.000 1.153 143 L HN 0.809 nan 8.230 nan 0.000 0.490 144 A N 2.766 125.650 122.820 0.107 0.000 2.524 144 A HA 0.531 4.851 4.320 0.000 0.000 0.286 144 A C -0.654 176.959 177.584 0.048 0.000 1.203 144 A CA -0.495 51.614 52.037 0.120 0.000 0.736 144 A CB 1.271 20.220 19.000 -0.086 0.000 1.322 144 A HN 0.709 nan 8.150 nan 0.000 0.424 145 D N -1.375 119.043 120.400 0.029 0.000 4.028 145 D HA -0.147 4.493 4.640 0.000 0.000 0.233 145 D C -0.762 175.484 176.300 -0.090 0.000 1.080 145 D CA 0.751 54.753 54.000 0.003 0.000 1.181 145 D CB -0.739 40.031 40.800 -0.050 0.000 0.815 145 D HN 0.438 nan 8.370 nan 0.000 0.401 146 F N 0.926 120.823 119.950 -0.087 0.000 2.639 146 F HA 0.303 4.830 4.527 0.000 0.000 0.300 146 F C 2.249 178.025 175.800 -0.041 0.000 1.109 146 F CA 0.225 58.122 58.000 -0.171 0.000 1.335 146 F CB 0.500 39.440 39.000 -0.101 0.000 1.014 146 F HN 0.406 nan 8.300 nan 0.000 0.537 147 G N 0.173 109.086 108.800 0.188 0.000 2.503 147 G HA2 -0.262 3.698 3.960 0.000 0.000 0.221 147 G HA3 -0.262 3.698 3.960 0.000 0.000 0.221 147 G C 1.396 176.331 174.900 0.057 0.000 1.131 147 G CA 0.789 46.020 45.100 0.218 0.000 0.756 147 G HN 0.352 nan 8.290 nan 0.000 0.572 148 L N 0.826 122.049 121.223 -0.001 0.000 2.791 148 L HA 0.556 4.896 4.340 0.000 0.000 0.239 148 L C 1.325 178.187 176.870 -0.014 0.000 1.203 148 L CA -0.247 54.592 54.840 -0.003 0.000 1.002 148 L CB 0.290 42.357 42.059 0.013 0.000 1.295 148 L HN 0.259 nan 8.230 nan 0.000 0.504 149 A N 0.534 123.335 122.820 -0.032 0.000 2.257 149 A HA 0.814 5.134 4.320 0.000 0.000 0.289 149 A C -0.015 177.606 177.584 0.063 0.000 1.095 149 A CA -0.371 51.671 52.037 0.008 0.000 0.836 149 A CB 0.713 19.748 19.000 0.058 0.000 1.111 149 A HN 0.361 nan 8.150 nan 0.000 0.497 150 R N -0.708 119.850 120.500 0.096 0.000 2.629 150 R HA 0.589 4.929 4.340 0.000 0.000 0.266 150 R C -1.118 175.208 176.300 0.043 0.000 1.051 150 R CA 0.183 56.306 56.100 0.039 0.000 0.895 150 R CB 0.914 31.201 30.300 -0.022 0.000 1.246 150 R HN 1.222 nan 8.270 nan 0.000 0.459 151 A N 4.224 127.021 122.820 -0.038 0.000 2.350 151 A HA 0.479 4.799 4.320 0.000 0.000 0.293 151 A C -0.296 177.207 177.584 -0.134 0.000 1.231 151 A CA -0.543 51.442 52.037 -0.086 0.000 0.883 151 A CB -0.669 18.279 19.000 -0.086 0.000 1.133 151 A HN 0.581 nan 8.150 nan 0.000 0.533 152 F N 2.102 121.967 119.950 -0.141 0.000 2.375 152 F HA 0.841 5.368 4.527 0.000 0.000 0.317 152 F C 0.636 176.463 175.800 0.046 0.000 1.124 152 F CA -0.631 57.283 58.000 -0.144 0.000 1.050 152 F CB 0.501 39.494 39.000 -0.013 0.000 1.314 152 F HN 0.570 nan 8.300 nan 0.000 0.511 153 G N -0.475 108.592 108.800 0.446 0.000 2.788 153 G HA2 0.594 4.554 3.960 0.000 0.000 0.293 153 G HA3 0.594 4.554 3.960 0.000 0.000 0.293 153 G C -2.036 173.056 174.900 0.320 0.000 1.305 153 G CA -1.045 44.211 45.100 0.259 0.000 1.005 153 G HN 0.677 nan 8.290 nan 0.000 0.496 154 V N 2.467 122.485 119.914 0.173 0.000 2.407 154 V HA 0.428 4.549 4.120 0.000 0.000 0.291 154 V C -1.424 174.717 176.094 0.078 0.000 1.018 154 V CA -0.896 61.489 62.300 0.141 0.000 0.842 154 V CB 1.293 33.183 31.823 0.113 0.000 0.996 154 V HN 0.814 nan 8.190 nan 0.000 0.426 155 P HA 0.398 nan 4.420 nan 0.000 0.279 155 P C -0.159 177.200 177.300 0.099 0.000 1.282 155 P CA -0.343 62.787 63.100 0.050 0.000 0.788 155 P CB 0.623 32.294 31.700 -0.050 0.000 1.139 156 V N -1.194 118.769 119.914 0.083 0.000 2.928 156 V HA 0.145 4.265 4.120 0.000 0.000 0.307 156 V C 0.674 176.744 176.094 -0.041 0.000 1.105 156 V CA -0.265 62.091 62.300 0.093 0.000 1.223 156 V CB -0.510 31.296 31.823 -0.029 0.000 0.930 156 V HN 0.853 nan 8.190 nan 0.000 0.499 157 R N 2.576 122.956 120.500 -0.200 0.000 2.719 157 R HA 0.611 4.951 4.340 0.000 0.000 0.233 157 R C -0.005 175.810 176.300 -0.808 0.000 1.257 157 R CA -0.535 55.448 56.100 -0.195 0.000 1.109 157 R CB 0.009 30.307 30.300 -0.002 0.000 1.447 157 R HN 0.636 nan 8.270 nan 0.000 0.537 158 T N 1.542 115.798 114.554 -0.496 0.000 2.817 158 T HA 0.159 4.509 4.350 0.000 0.000 0.295 158 T C -0.816 173.650 174.700 -0.390 0.000 0.958 158 T CA 0.366 62.138 62.100 -0.546 0.000 1.157 158 T CB -0.232 68.401 68.868 -0.391 0.000 0.898 158 T HN 0.232 nan 8.240 nan 0.000 0.536 162 E N 2.462 122.738 120.200 0.128 0.000 2.104 162 E HA 0.480 4.830 4.350 0.000 0.000 0.278 162 E C -0.728 175.878 176.600 0.010 0.000 1.127 162 E CA -0.051 56.373 56.400 0.041 0.000 0.897 162 E CB 0.426 30.149 29.700 0.038 0.000 1.043 162 E HN 0.076 nan 8.360 nan 0.000 0.410 163 V N 3.011 122.897 119.914 -0.048 0.000 3.000 163 V HA 0.212 4.332 4.120 0.000 0.000 0.300 163 V C -1.109 174.943 176.094 -0.071 0.000 1.251 163 V CA -0.795 61.466 62.300 -0.064 0.000 0.972 163 V CB 2.273 34.005 31.823 -0.152 0.000 1.065 163 V HN 0.483 nan 8.190 nan 0.000 0.431 164 V N 2.887 122.790 119.914 -0.017 0.000 3.456 164 V HA -0.156 3.964 4.120 0.000 0.000 0.495 164 V C 0.284 176.393 176.094 0.024 0.000 0.682 164 V CA 0.628 62.934 62.300 0.011 0.000 2.042 164 V CB -1.132 30.691 31.823 -0.000 0.000 2.479 164 V HN 1.082 nan 8.190 nan 0.000 0.506 165 T N 6.654 121.238 114.554 0.051 0.000 2.871 165 T HA 0.174 4.524 4.350 0.000 0.000 0.296 165 T C 1.110 175.892 174.700 0.137 0.000 0.998 165 T CA 0.463 62.603 62.100 0.067 0.000 1.162 165 T CB 0.626 69.533 68.868 0.064 0.000 0.947 165 T HN 0.852 nan 8.240 nan 0.000 0.536 166 L N 4.263 125.538 121.223 0.086 0.000 2.114 166 L HA -0.235 4.105 4.340 0.000 0.000 0.245 166 L C 1.946 178.978 176.870 0.269 0.000 1.114 166 L CA 2.243 57.164 54.840 0.135 0.000 0.843 166 L CB -1.199 40.942 42.059 0.138 0.000 0.945 166 L HN 0.840 nan 8.230 nan 0.000 0.446 167 W N -1.150 120.177 121.300 0.045 0.000 2.321 167 W HA -0.219 4.442 4.660 0.000 0.000 0.285 167 W C 2.264 178.686 176.519 -0.162 0.000 1.213 167 W CA 1.323 58.602 57.345 -0.109 0.000 1.205 167 W CB -1.099 28.183 29.460 -0.297 0.000 1.134 167 W HN 0.395 nan 8.180 nan 0.000 0.549 168 Y N -1.296 119.211 120.300 0.345 0.000 2.636 168 Y HA 0.283 4.833 4.550 0.000 0.000 0.260 168 Y C 1.247 177.316 175.900 0.281 0.000 1.177 168 Y CA -0.573 57.724 58.100 0.328 0.000 1.209 168 Y CB -0.290 38.309 38.460 0.232 0.000 1.166 168 Y HN -0.351 nan 8.280 nan 0.000 0.531 169 R N 1.441 122.060 120.500 0.198 0.000 2.459 169 R HA 0.673 5.013 4.340 0.000 0.000 0.281 169 R C -0.181 175.793 176.300 -0.544 0.000 1.050 169 R CA -0.342 55.710 56.100 -0.080 0.000 1.055 169 R CB 0.665 30.907 30.300 -0.096 0.000 1.045 169 R HN 0.211 nan 8.270 nan 0.000 0.495 170 A N 4.970 127.380 122.820 -0.684 0.000 2.316 170 A HA 0.364 4.684 4.320 0.000 0.000 0.284 170 A C -1.958 175.159 177.584 -0.779 0.000 1.115 170 A CA -1.718 49.639 52.037 -1.133 0.000 0.812 170 A CB 0.689 19.321 19.000 -0.614 0.000 1.064 170 A HN 0.648 nan 8.150 nan 0.000 0.489 171 P HA -0.234 nan 4.420 nan 0.000 0.213 171 P C 1.376 178.659 177.300 -0.028 0.000 1.170 171 P CA 1.762 64.656 63.100 -0.344 0.000 0.902 171 P CB 0.007 31.593 31.700 -0.189 0.000 0.789 172 E N 0.280 120.499 120.200 0.031 0.000 2.284 172 E HA -0.199 4.151 4.350 0.000 0.000 0.200 172 E C 1.824 178.470 176.600 0.077 0.000 1.008 172 E CA 1.402 57.938 56.400 0.225 0.000 0.829 172 E CB -1.196 28.631 29.700 0.211 0.000 0.744 172 E HN 0.315 nan 8.360 nan 0.000 0.491 173 I N 0.740 121.261 120.570 -0.081 0.000 2.296 173 I HA -0.176 3.994 4.170 0.000 0.000 0.242 173 I C 2.623 178.666 176.117 -0.124 0.000 1.087 173 I CA 0.619 61.833 61.300 -0.143 0.000 1.393 173 I CB -0.331 37.514 38.000 -0.259 0.000 1.093 173 I HN -0.020 nan 8.210 nan 0.000 0.421 174 L N 0.455 121.591 121.223 -0.146 0.000 2.265 174 L HA -0.144 4.196 4.340 0.000 0.000 0.215 174 L C 2.164 178.998 176.870 -0.060 0.000 1.117 174 L CA 1.062 55.821 54.840 -0.135 0.000 0.782 174 L CB -0.470 41.462 42.059 -0.211 0.000 0.914 174 L HN 0.288 nan 8.230 nan 0.000 0.441 175 L N -0.210 121.024 121.223 0.019 0.000 2.592 175 L HA 0.201 4.541 4.340 0.000 0.000 0.227 175 L C 1.367 178.277 176.870 0.067 0.000 1.127 175 L CA 0.428 55.339 54.840 0.118 0.000 0.884 175 L CB 0.032 42.244 42.059 0.256 0.000 1.065 175 L HN 0.448 nan 8.230 nan 0.000 0.457 176 G N -0.709 108.078 108.800 -0.022 0.000 2.143 176 G HA2 -0.320 3.640 3.960 0.000 0.000 0.249 176 G HA3 -0.320 3.640 3.960 0.000 0.000 0.249 176 G C 0.407 175.242 174.900 -0.108 0.000 0.981 176 G CA 0.081 45.112 45.100 -0.115 0.000 0.665 176 G HN 0.328 nan 8.290 nan 0.000 0.528 177 C N 1.550 120.853 119.300 0.006 0.000 2.590 177 C HA 0.387 4.847 4.460 0.000 0.000 0.411 177 C C 2.169 177.171 174.990 0.020 0.000 1.420 177 C CA 0.720 59.780 59.018 0.070 0.000 1.643 177 C CB -0.315 27.543 27.740 0.197 0.000 2.528 177 C HN 0.678 nan 8.230 nan 0.000 0.606 178 K N 3.798 124.169 120.400 -0.048 0.000 2.589 178 K HA 0.030 4.351 4.320 0.000 0.000 0.192 178 K C -0.855 175.412 176.600 -0.555 0.000 1.029 178 K CA 0.853 57.013 56.287 -0.211 0.000 1.031 178 K CB -0.066 32.279 32.500 -0.258 0.000 0.821 178 K HN 0.740 nan 8.250 nan 0.000 0.502 179 Y N 0.360 120.693 120.300 0.056 0.000 2.433 179 Y HA 0.291 4.841 4.550 0.000 0.000 0.337 179 Y C -0.610 175.347 175.900 0.094 0.000 1.026 179 Y CA -1.493 56.584 58.100 -0.040 0.000 1.037 179 Y CB 1.302 39.724 38.460 -0.064 0.000 1.245 179 Y HN 0.092 nan 8.280 nan 0.000 0.443 180 Y N -0.807 119.578 120.300 0.141 0.000 2.833 180 Y HA 0.937 5.487 4.550 0.000 0.000 0.319 180 Y C -0.129 175.806 175.900 0.057 0.000 1.254 180 Y CA -1.197 56.961 58.100 0.096 0.000 1.138 180 Y CB 1.770 40.278 38.460 0.080 0.000 1.352 180 Y HN 0.522 nan 8.280 nan 0.000 0.546 181 S N -1.613 114.205 115.700 0.196 0.000 2.715 181 S HA 0.165 4.635 4.470 0.000 0.000 0.284 181 S C 0.565 175.123 174.600 -0.071 0.000 1.216 181 S CA -0.127 58.029 58.200 -0.073 0.000 0.970 181 S CB 0.322 63.413 63.200 -0.181 0.000 1.273 181 S HN 1.069 nan 8.310 nan 0.000 0.509 182 T N 0.775 115.141 114.554 -0.314 0.000 2.918 182 T HA -0.063 4.287 4.350 0.000 0.000 0.271 182 T C 1.719 176.323 174.700 -0.161 0.000 1.104 182 T CA 1.719 63.581 62.100 -0.397 0.000 1.114 182 T CB -0.807 67.564 68.868 -0.828 0.000 0.855 182 T HN 0.794 nan 8.240 nan 0.000 0.518 183 A N 2.169 124.952 122.820 -0.061 0.000 1.883 183 A HA 0.012 4.332 4.320 0.000 0.000 0.217 183 A C 2.782 180.445 177.584 0.133 0.000 1.186 183 A CA 2.049 54.106 52.037 0.034 0.000 0.624 183 A CB -1.263 17.751 19.000 0.023 0.000 0.822 183 A HN 0.857 nan 8.150 nan 0.000 0.444 184 V N -1.387 118.604 119.914 0.128 0.000 2.392 184 V HA -0.277 3.843 4.120 0.000 0.000 0.249 184 V C 1.769 177.998 176.094 0.226 0.000 1.059 184 V CA 2.638 65.027 62.300 0.149 0.000 1.051 184 V CB -1.043 30.820 31.823 0.068 0.000 0.658 184 V HN 0.432 nan 8.190 nan 0.000 0.455 185 D N 0.360 120.896 120.400 0.227 0.000 2.144 185 D HA -0.078 4.562 4.640 0.000 0.000 0.199 185 D C 2.249 178.685 176.300 0.227 0.000 0.984 185 D CA 1.563 55.703 54.000 0.232 0.000 0.834 185 D CB -0.167 40.839 40.800 0.343 0.000 0.955 185 D HN 0.428 nan 8.370 nan 0.000 0.465 186 I N 0.426 121.149 120.570 0.256 0.000 2.113 186 I HA -0.247 3.923 4.170 0.000 0.000 0.238 186 I C 2.435 178.675 176.117 0.205 0.000 1.070 186 I CA 0.891 62.319 61.300 0.214 0.000 1.332 186 I CB -0.993 37.117 38.000 0.183 0.000 1.044 186 I HN 0.279 nan 8.210 nan 0.000 0.402 187 W N 2.388 123.729 121.300 0.068 0.000 2.289 187 W HA -0.358 4.302 4.660 0.000 0.000 0.331 187 W C 2.777 179.363 176.519 0.113 0.000 1.283 187 W CA 2.832 60.212 57.345 0.058 0.000 1.252 187 W CB -0.614 28.847 29.460 0.002 0.000 1.153 187 W HN 0.196 nan 8.180 nan 0.000 0.467 188 S N 1.161 117.116 115.700 0.425 0.000 2.374 188 S HA -0.266 4.205 4.470 0.000 0.000 0.227 188 S C 2.000 176.736 174.600 0.226 0.000 1.037 188 S CA 1.769 60.187 58.200 0.363 0.000 1.024 188 S CB -1.090 62.254 63.200 0.240 0.000 0.861 188 S HN 0.345 nan 8.310 nan 0.000 0.456 189 L N 1.242 122.552 121.223 0.144 0.000 2.046 189 L HA -0.088 4.252 4.340 0.000 0.000 0.208 189 L C 2.761 179.717 176.870 0.143 0.000 1.077 189 L CA 1.283 56.194 54.840 0.117 0.000 0.747 189 L CB -1.112 41.005 42.059 0.096 0.000 0.896 189 L HN 0.483 nan 8.230 nan 0.000 0.432 190 G N -0.961 107.885 108.800 0.076 0.000 2.480 190 G HA2 -0.306 3.654 3.960 0.000 0.000 0.216 190 G HA3 -0.306 3.654 3.960 0.000 0.000 0.216 190 G C 1.616 176.516 174.900 -0.000 0.000 1.200 190 G CA 1.017 46.126 45.100 0.016 0.000 0.782 190 G HN 0.455 nan 8.290 nan 0.000 0.554 191 C N 0.426 119.693 119.300 -0.055 0.000 2.403 191 C HA -0.040 4.420 4.460 0.000 0.000 0.277 191 C C 2.868 177.956 174.990 0.163 0.000 1.248 191 C CA 0.677 59.719 59.018 0.039 0.000 1.762 191 C CB -1.024 26.836 27.740 0.199 0.000 2.014 191 C HN 0.478 nan 8.230 nan 0.000 0.486 192 I N -0.219 120.511 120.570 0.266 0.000 2.394 192 I HA -0.155 4.015 4.170 0.000 0.000 0.251 192 I C 2.375 178.658 176.117 0.277 0.000 1.136 192 I CA 1.211 62.685 61.300 0.289 0.000 1.425 192 I CB -0.505 37.615 38.000 0.201 0.000 1.079 192 I HN 0.285 nan 8.210 nan 0.000 0.425 193 F N 2.312 122.302 119.950 0.068 0.000 2.098 193 F HA -0.102 4.425 4.527 0.000 0.000 0.294 193 F C 2.480 178.285 175.800 0.009 0.000 1.107 193 F CA 1.045 59.078 58.000 0.055 0.000 1.234 193 F CB -0.979 38.034 39.000 0.020 0.000 1.002 193 F HN 0.010 nan 8.300 nan 0.000 0.472 194 A N 0.720 123.387 122.820 -0.255 0.000 1.881 194 A HA -0.322 3.998 4.320 0.000 0.000 0.219 194 A C 2.277 179.757 177.584 -0.172 0.000 1.215 194 A CA 2.225 54.038 52.037 -0.374 0.000 0.648 194 A CB -1.469 17.328 19.000 -0.339 0.000 0.832 194 A HN 0.556 nan 8.150 nan 0.000 0.455 195 E N -1.239 118.935 120.200 -0.043 0.000 2.169 195 E HA -0.262 4.088 4.350 0.000 0.000 0.202 195 E C 2.062 178.703 176.600 0.069 0.000 1.016 195 E CA 1.687 58.104 56.400 0.029 0.000 0.817 195 E CB -0.201 29.586 29.700 0.144 0.000 0.736 195 E HN 0.715 nan 8.360 nan 0.000 0.462 196 M N -0.299 119.382 119.600 0.136 0.000 2.123 196 M HA -0.162 4.318 4.480 0.000 0.000 0.263 196 M C 2.395 178.772 176.300 0.128 0.000 1.069 196 M CA 1.207 56.622 55.300 0.192 0.000 1.133 196 M CB 0.056 32.852 32.600 0.327 0.000 1.356 196 M HN 0.092 nan 8.290 nan 0.000 0.415 197 V N -2.738 117.216 119.914 0.067 0.000 2.323 197 V HA -0.131 3.989 4.120 0.000 0.000 0.244 197 V C 2.154 178.221 176.094 -0.045 0.000 1.041 197 V CA 1.994 64.299 62.300 0.007 0.000 1.025 197 V CB -2.145 29.642 31.823 -0.060 0.000 0.656 197 V HN 0.593 nan 8.190 nan 0.000 0.451 198 T N -1.968 112.527 114.554 -0.099 0.000 3.148 198 T HA 0.036 4.386 4.350 0.000 0.000 0.253 198 T C 1.208 175.857 174.700 -0.086 0.000 1.134 198 T CA 0.402 62.429 62.100 -0.121 0.000 1.051 198 T CB -0.446 68.309 68.868 -0.189 0.000 0.959 198 T HN 0.621 nan 8.240 nan 0.000 0.525 199 R N 0.071 120.545 120.500 -0.043 0.000 4.018 199 R HA -0.231 4.109 4.340 0.000 0.000 0.353 199 R C -0.210 176.075 176.300 -0.025 0.000 1.214 199 R CA 1.653 57.740 56.100 -0.021 0.000 1.059 199 R CB -2.578 27.706 30.300 -0.025 0.000 1.512 199 R HN 0.790 nan 8.270 nan 0.000 0.566 200 R N -1.345 119.118 120.500 -0.060 0.000 2.707 200 R HA 0.772 5.112 4.340 0.000 0.000 0.272 200 R C -0.619 175.597 176.300 -0.140 0.000 1.011 200 R CA -0.294 55.753 56.100 -0.088 0.000 0.893 200 R CB 1.080 31.298 30.300 -0.137 0.000 1.233 200 R HN 0.101 nan 8.270 nan 0.000 0.464 201 A N 1.523 124.233 122.820 -0.183 0.000 2.466 201 A HA 0.215 4.535 4.320 0.000 0.000 0.238 201 A C 0.468 177.799 177.584 -0.421 0.000 1.074 201 A CA -0.380 51.484 52.037 -0.288 0.000 0.774 201 A CB 0.174 18.924 19.000 -0.417 0.000 1.015 201 A HN 0.768 nan 8.150 nan 0.000 0.498 202 L N 0.113 121.074 121.223 -0.435 0.000 2.249 202 L HA 0.338 4.678 4.340 0.000 0.000 0.207 202 L C -0.095 176.162 176.870 -1.021 0.000 1.090 202 L CA 1.522 55.965 54.840 -0.661 0.000 0.802 202 L CB -0.290 41.423 42.059 -0.576 0.000 0.947 202 L HN 0.583 nan 8.230 nan 0.000 0.453 203 F N 0.068 119.820 119.950 -0.329 0.000 2.708 203 F HA 0.383 4.910 4.527 0.000 0.000 0.344 203 F C -2.207 173.252 175.800 -0.569 0.000 1.447 203 F CA -1.702 56.108 58.000 -0.317 0.000 1.140 203 F CB 0.307 39.233 39.000 -0.125 0.000 1.657 203 F HN -0.076 nan 8.300 nan 0.000 0.598 204 P HA 0.119 nan 4.420 nan 0.000 0.235 204 P C 0.771 177.510 177.300 -0.935 0.000 1.765 204 P CA 0.225 62.249 63.100 -1.793 0.000 1.034 204 P CB 0.169 30.835 31.700 -1.723 0.000 1.984 205 G N 1.389 109.940 108.800 -0.415 0.000 2.483 205 G HA2 0.201 4.161 3.960 0.000 0.000 0.248 205 G HA3 0.201 4.161 3.960 0.000 0.000 0.248 205 G C 0.098 175.121 174.900 0.206 0.000 1.248 205 G CA -0.492 44.590 45.100 -0.030 0.000 0.838 205 G HN 0.253 nan 8.290 nan 0.000 0.566 206 D N -1.575 118.897 120.400 0.120 0.000 2.462 206 D HA 0.255 4.895 4.640 0.000 0.000 0.221 206 D C 0.491 176.831 176.300 0.067 0.000 1.173 206 D CA 0.023 54.106 54.000 0.138 0.000 0.831 206 D CB 0.544 41.413 40.800 0.115 0.000 1.001 206 D HN 0.466 nan 8.370 nan 0.000 0.499 207 S N -1.713 114.006 115.700 0.032 0.000 2.558 207 S HA 0.214 4.684 4.470 0.000 0.000 0.277 207 S C 0.455 175.017 174.600 -0.063 0.000 1.143 207 S CA -0.944 57.248 58.200 -0.014 0.000 0.865 207 S CB 1.792 64.973 63.200 -0.031 0.000 1.102 207 S HN -0.118 nan 8.310 nan 0.000 0.454 208 E N 0.264 120.418 120.200 -0.076 0.000 2.095 208 E HA -0.249 4.101 4.350 0.000 0.000 0.212 208 E C 1.554 178.018 176.600 -0.226 0.000 1.044 208 E CA 2.116 58.441 56.400 -0.125 0.000 0.857 208 E CB -0.250 29.389 29.700 -0.103 0.000 0.764 208 E HN 0.640 nan 8.360 nan 0.000 0.462 209 I N 1.315 121.727 120.570 -0.264 0.000 2.179 209 I HA -0.261 3.909 4.170 0.000 0.000 0.242 209 I C 2.090 177.858 176.117 -0.581 0.000 1.088 209 I CA 1.804 62.810 61.300 -0.490 0.000 1.357 209 I CB -0.230 37.483 38.000 -0.478 0.000 1.051 209 I HN 0.085 nan 8.210 nan 0.000 0.409 210 D N -0.630 119.592 120.400 -0.297 0.000 2.149 210 D HA -0.291 4.349 4.640 0.000 0.000 0.198 210 D C 2.096 178.320 176.300 -0.127 0.000 0.990 210 D CA 1.436 55.358 54.000 -0.131 0.000 0.839 210 D CB -0.106 40.674 40.800 -0.032 0.000 0.948 210 D HN 0.376 nan 8.370 nan 0.000 0.460 211 Q N 0.092 119.793 119.800 -0.165 0.000 1.975 211 Q HA -0.105 4.235 4.340 0.000 0.000 0.205 211 Q C 2.309 178.147 176.000 -0.270 0.000 0.990 211 Q CA 1.629 57.340 55.803 -0.153 0.000 0.845 211 Q CB -0.706 27.954 28.738 -0.129 0.000 0.913 211 Q HN 0.441 nan 8.270 nan 0.000 0.420 212 L N -0.407 120.549 121.223 -0.444 0.000 1.997 212 L HA -0.247 4.093 4.340 0.000 0.000 0.216 212 L C 2.351 178.823 176.870 -0.664 0.000 1.074 212 L CA 1.480 55.874 54.840 -0.743 0.000 0.763 212 L CB -0.686 40.742 42.059 -1.052 0.000 0.890 212 L HN 0.284 nan 8.230 nan 0.000 0.434 213 F N 0.466 120.065 119.950 -0.586 0.000 2.063 213 F HA -0.271 4.256 4.527 0.000 0.000 0.298 213 F C 2.817 178.387 175.800 -0.384 0.000 1.109 213 F CA 1.479 59.227 58.000 -0.420 0.000 1.212 213 F CB -0.987 37.870 39.000 -0.238 0.000 0.973 213 F HN 0.091 nan 8.300 nan 0.000 0.480 214 R N 0.201 120.684 120.500 -0.028 0.000 2.103 214 R HA -0.212 4.128 4.340 0.000 0.000 0.242 214 R C 2.310 178.807 176.300 0.328 0.000 1.142 214 R CA 1.753 57.899 56.100 0.077 0.000 0.960 214 R CB -1.169 29.237 30.300 0.177 0.000 0.858 214 R HN 0.341 nan 8.270 nan 0.000 0.439 215 I N 0.297 120.916 120.570 0.082 0.000 2.127 215 I HA -0.298 3.872 4.170 0.000 0.000 0.241 215 I C 2.208 178.578 176.117 0.421 0.000 1.075 215 I CA 1.370 62.600 61.300 -0.117 0.000 1.334 215 I CB -0.378 37.378 38.000 -0.407 0.000 1.040 215 I HN -0.010 nan 8.210 nan 0.000 0.405 216 F N 1.047 121.086 119.950 0.148 0.000 2.216 216 F HA -0.148 4.379 4.527 0.000 0.000 0.300 216 F C 2.671 178.518 175.800 0.079 0.000 1.085 216 F CA 1.250 59.389 58.000 0.232 0.000 1.326 216 F CB -1.062 38.127 39.000 0.316 0.000 1.027 216 F HN 0.034 nan 8.300 nan 0.000 0.497 217 R N -0.652 119.835 120.500 -0.022 0.000 2.093 217 R HA -0.066 4.275 4.340 0.000 0.000 0.224 217 R C 1.959 178.258 176.300 -0.002 0.000 1.101 217 R CA 1.781 57.707 56.100 -0.291 0.000 0.979 217 R CB -0.388 29.581 30.300 -0.553 0.000 0.877 217 R HN 0.254 nan 8.270 nan 0.000 0.441 218 T N 0.066 114.720 114.554 0.168 0.000 2.976 218 T HA 0.112 4.462 4.350 0.000 0.000 0.257 218 T C 1.686 176.553 174.700 0.279 0.000 1.051 218 T CA 0.495 62.699 62.100 0.173 0.000 1.141 218 T CB 0.186 69.115 68.868 0.101 0.000 0.881 218 T HN 0.095 nan 8.240 nan 0.000 0.461 219 L N 0.719 122.189 121.223 0.412 0.000 2.616 219 L HA 0.378 4.718 4.340 0.000 0.000 0.229 219 L C 1.099 178.230 176.870 0.435 0.000 1.110 219 L CA -0.150 54.974 54.840 0.473 0.000 0.884 219 L CB -0.484 41.929 42.059 0.591 0.000 1.115 219 L HN 0.500 nan 8.230 nan 0.000 0.481 220 G N 1.037 110.045 108.800 0.346 0.000 2.981 220 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 220 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 220 G C -0.020 174.923 174.900 0.072 0.000 1.068 220 G CA -0.508 44.726 45.100 0.224 0.000 0.806 220 G HN 0.060 nan 8.290 nan 0.000 0.568 221 T N 5.207 119.767 114.554 0.009 0.000 2.800 221 T HA 0.331 4.682 4.350 0.000 0.000 0.283 221 T C -1.249 173.195 174.700 -0.426 0.000 0.999 221 T CA 0.621 62.484 62.100 -0.394 0.000 1.176 221 T CB 0.577 69.291 68.868 -0.256 0.000 0.973 221 T HN 0.665 nan 8.240 nan 0.000 0.519 222 P HA 0.246 nan 4.420 nan 0.000 0.271 222 P C -0.737 176.444 177.300 -0.199 0.000 1.216 222 P CA -0.430 62.372 63.100 -0.497 0.000 0.771 222 P CB 0.651 32.102 31.700 -0.415 0.000 0.864 223 D N 0.295 120.605 120.400 -0.149 0.000 2.414 223 D HA 0.171 4.811 4.640 0.000 0.000 0.241 223 D C 0.953 177.201 176.300 -0.087 0.000 1.008 223 D CA -0.796 53.143 54.000 -0.101 0.000 1.001 223 D CB 0.686 41.441 40.800 -0.075 0.000 1.277 223 D HN 0.157 nan 8.370 nan 0.000 0.538 224 E N -0.026 120.112 120.200 -0.104 0.000 2.118 224 E HA -0.103 4.247 4.350 0.000 0.000 0.195 224 E C 1.899 178.490 176.600 -0.015 0.000 0.992 224 E CA 1.172 57.521 56.400 -0.084 0.000 0.804 224 E CB -0.216 29.425 29.700 -0.098 0.000 0.741 224 E HN 0.401 nan 8.360 nan 0.000 0.458 225 V N 0.960 120.865 119.914 -0.015 0.000 3.383 225 V HA -0.095 4.025 4.120 0.000 0.000 0.272 225 V C 2.033 178.144 176.094 0.029 0.000 1.181 225 V CA 0.837 63.142 62.300 0.009 0.000 1.171 225 V CB -0.133 31.689 31.823 -0.001 0.000 0.800 225 V HN 0.054 nan 8.190 nan 0.000 0.515 226 V N -1.486 118.447 119.914 0.032 0.000 3.048 226 V HA 0.276 4.396 4.120 0.000 0.000 0.241 226 V C 0.016 176.214 176.094 0.173 0.000 1.129 226 V CA 0.346 62.675 62.300 0.048 0.000 1.128 226 V CB 1.284 33.078 31.823 -0.048 0.000 0.849 226 V HN 0.712 nan 8.190 nan 0.000 0.475 227 W N 2.785 124.055 121.300 -0.050 0.000 2.725 227 W HA 0.496 5.156 4.660 0.000 0.000 0.305 227 W C -3.335 173.178 176.519 -0.009 0.000 1.045 227 W CA -2.972 54.372 57.345 -0.002 0.000 1.202 227 W CB 0.578 30.055 29.460 0.028 0.000 1.083 227 W HN 0.041 nan 8.180 nan 0.000 0.343 228 P HA 0.343 nan 4.420 nan 0.000 0.265 228 P C 0.793 178.044 177.300 -0.081 0.000 1.222 228 P CA 2.039 65.148 63.100 0.016 0.000 0.767 228 P CB 0.942 32.681 31.700 0.066 0.000 0.801 229 G N 1.612 110.267 108.800 -0.241 0.000 3.180 229 G HA2 -0.272 3.688 3.960 0.000 0.000 0.197 229 G HA3 -0.272 3.688 3.960 0.000 0.000 0.197 229 G C 1.001 175.595 174.900 -0.510 0.000 1.149 229 G CA 0.080 44.996 45.100 -0.307 0.000 0.847 229 G HN 0.290 nan 8.290 nan 0.000 0.469 230 V N 1.937 121.344 119.914 -0.845 0.000 2.257 230 V HA -0.300 3.820 4.120 0.000 0.000 0.257 230 V C 3.250 178.841 176.094 -0.838 0.000 1.077 230 V CA 4.088 65.854 62.300 -0.891 0.000 1.063 230 V CB -2.252 29.139 31.823 -0.720 0.000 0.664 230 V HN 1.189 nan 8.190 nan 0.000 0.450 231 T N -2.769 111.226 114.554 -0.931 0.000 2.759 231 T HA -0.166 4.184 4.350 0.000 0.000 0.269 231 T C 1.538 175.883 174.700 -0.592 0.000 1.042 231 T CA 1.704 63.149 62.100 -1.092 0.000 1.140 231 T CB -0.483 68.004 68.868 -0.634 0.000 0.864 231 T HN 0.407 nan 8.240 nan 0.000 0.455 232 S N 1.172 116.652 115.700 -0.367 0.000 2.596 232 S HA 0.535 5.005 4.470 0.000 0.000 0.248 232 S C -0.243 174.280 174.600 -0.128 0.000 1.162 232 S CA -0.534 57.548 58.200 -0.197 0.000 1.185 232 S CB -0.729 62.383 63.200 -0.147 0.000 0.833 232 S HN 0.456 nan 8.310 nan 0.000 0.472 233 M N 2.411 121.947 119.600 -0.107 0.000 2.508 233 M HA 0.397 4.877 4.480 0.000 0.000 0.327 233 M C -1.802 174.521 176.300 0.037 0.000 1.160 233 M CA -2.211 53.081 55.300 -0.014 0.000 0.980 233 M CB 1.886 34.495 32.600 0.015 0.000 1.693 233 M HN -0.110 nan 8.290 nan 0.000 0.452 234 P HA 0.047 nan 4.420 nan 0.000 0.245 234 P C -0.589 176.725 177.300 0.023 0.000 1.212 234 P CA 0.885 63.993 63.100 0.013 0.000 0.774 234 P CB 0.297 31.995 31.700 -0.004 0.000 0.999 235 D N -2.425 118.012 120.400 0.062 0.000 2.520 235 D HA 0.057 4.697 4.640 0.000 0.000 0.223 235 D C 0.119 176.513 176.300 0.157 0.000 1.186 235 D CA -0.468 53.578 54.000 0.077 0.000 0.821 235 D CB -0.174 40.658 40.800 0.054 0.000 1.072 235 D HN 0.099 nan 8.370 nan 0.000 0.518 236 Y N 2.157 122.484 120.300 0.044 0.000 2.578 236 Y HA 0.130 4.680 4.550 0.000 0.000 0.339 236 Y C 0.219 175.843 175.900 -0.460 0.000 1.231 236 Y CA 0.468 58.551 58.100 -0.030 0.000 1.461 236 Y CB 0.509 38.950 38.460 -0.032 0.000 1.323 236 Y HN -0.395 nan 8.280 nan 0.000 0.590 237 K N 6.928 126.386 120.400 -1.569 0.000 2.471 237 K HA 0.236 4.556 4.320 0.000 0.000 0.252 237 K C -2.201 173.852 176.600 -0.912 0.000 0.938 237 K CA -1.843 53.741 56.287 -1.172 0.000 0.796 237 K CB 2.163 33.952 32.500 -1.184 0.000 1.161 237 K HN 0.345 nan 8.250 nan 0.000 0.425 238 P HA -0.112 nan 4.420 nan 0.000 0.233 238 P C 0.762 178.027 177.300 -0.059 0.000 1.167 238 P CA 0.835 63.928 63.100 -0.011 0.000 0.770 238 P CB 0.282 31.983 31.700 0.003 0.000 0.837 239 S N -1.643 113.984 115.700 -0.121 0.000 2.515 239 S HA -0.031 4.439 4.470 0.000 0.000 0.231 239 S C 0.778 175.423 174.600 0.076 0.000 0.987 239 S CA -0.278 57.905 58.200 -0.029 0.000 0.936 239 S CB -1.224 61.970 63.200 -0.011 0.000 0.766 239 S HN -0.155 nan 8.310 nan 0.000 0.528 240 F N 4.082 124.007 119.950 -0.041 0.000 2.514 240 F HA 0.239 4.766 4.527 0.000 0.000 0.399 240 F C -2.053 173.630 175.800 -0.196 0.000 1.011 240 F CA -2.529 55.460 58.000 -0.017 0.000 1.109 240 F CB -1.132 37.808 39.000 -0.099 0.000 0.980 240 F HN 0.094 nan 8.300 nan 0.000 0.538 241 P HA -0.053 nan 4.420 nan 0.000 0.264 241 P C -0.511 176.380 177.300 -0.682 0.000 1.179 241 P CA 0.250 62.880 63.100 -0.783 0.000 0.763 241 P CB 0.368 30.986 31.700 -1.803 0.000 0.806 242 K N 3.280 123.389 120.400 -0.486 0.000 2.291 242 K HA 0.166 4.486 4.320 0.000 0.000 0.242 242 K C -0.157 176.311 176.600 -0.220 0.000 1.098 242 K CA -0.318 55.814 56.287 -0.258 0.000 1.036 242 K CB 0.385 32.800 32.500 -0.142 0.000 1.655 242 K HN 0.489 nan 8.250 nan 0.000 0.432 243 W N 1.011 122.284 121.300 -0.045 0.000 2.161 243 W HA 0.294 4.954 4.660 0.000 0.000 0.344 243 W C 0.560 177.072 176.519 -0.012 0.000 1.262 243 W CA -0.778 56.553 57.345 -0.022 0.000 1.270 243 W CB 0.662 30.123 29.460 0.001 0.000 1.126 243 W HN 0.364 nan 8.180 nan 0.000 0.598 244 A N 2.399 125.362 122.820 0.239 0.000 2.306 244 A HA 0.486 4.806 4.320 0.000 0.000 0.330 244 A C 0.075 177.748 177.584 0.148 0.000 1.146 244 A CA -0.885 51.237 52.037 0.142 0.000 0.827 244 A CB 0.792 19.848 19.000 0.094 0.000 1.178 244 A HN 0.626 nan 8.150 nan 0.000 0.490 245 R N 1.749 122.322 120.500 0.121 0.000 2.399 245 R HA 0.033 4.373 4.340 0.000 0.000 0.324 245 R C -0.243 176.128 176.300 0.118 0.000 1.030 245 R CA 0.143 56.323 56.100 0.135 0.000 0.984 245 R CB 0.009 30.381 30.300 0.121 0.000 0.961 245 R HN 0.817 nan 8.270 nan 0.000 0.433 246 Q N 2.493 122.364 119.800 0.119 0.000 2.304 246 Q HA -0.122 4.218 4.340 0.000 0.000 0.301 246 Q C 0.132 176.211 176.000 0.131 0.000 1.063 246 Q CA 0.706 56.563 55.803 0.091 0.000 0.947 246 Q CB 0.512 29.282 28.738 0.053 0.000 1.201 246 Q HN 0.622 nan 8.270 nan 0.000 0.389 247 D N 0.124 120.584 120.400 0.101 0.000 2.352 247 D HA -0.124 4.517 4.640 0.000 0.000 0.238 247 D C 0.017 176.442 176.300 0.208 0.000 1.286 247 D CA 0.011 54.092 54.000 0.135 0.000 0.923 247 D CB 0.413 41.261 40.800 0.081 0.000 1.146 247 D HN 0.399 nan 8.370 nan 0.000 0.471 248 F N -0.440 119.499 119.950 -0.020 0.000 2.446 248 F HA 0.009 4.536 4.527 0.000 0.000 0.292 248 F C 2.699 178.462 175.800 -0.061 0.000 1.096 248 F CA 0.894 58.868 58.000 -0.042 0.000 1.438 248 F CB -0.615 38.364 39.000 -0.036 0.000 1.107 248 F HN 0.528 nan 8.300 nan 0.000 0.546 249 S N 0.279 115.995 115.700 0.027 0.000 2.380 249 S HA -0.288 4.182 4.470 0.000 0.000 0.229 249 S C 1.957 176.480 174.600 -0.127 0.000 1.043 249 S CA 1.706 59.877 58.200 -0.049 0.000 1.038 249 S CB -0.627 62.567 63.200 -0.011 0.000 0.872 249 S HN 0.461 nan 8.310 nan 0.000 0.456 250 K N 0.365 120.692 120.400 -0.120 0.000 2.186 250 K HA 0.175 4.495 4.320 0.000 0.000 0.202 250 K C 2.167 178.636 176.600 -0.219 0.000 1.052 250 K CA 0.860 57.064 56.287 -0.137 0.000 0.965 250 K CB -0.338 32.108 32.500 -0.089 0.000 0.746 250 K HN 0.268 nan 8.250 nan 0.000 0.457 251 V N 1.712 121.434 119.914 -0.319 0.000 2.261 251 V HA -0.146 3.974 4.120 0.000 0.000 0.246 251 V C 1.183 176.994 176.094 -0.471 0.000 1.047 251 V CA 1.367 63.402 62.300 -0.442 0.000 1.015 251 V CB -0.132 31.284 31.823 -0.678 0.000 0.642 251 V HN 0.139 nan 8.190 nan 0.000 0.446 252 V N -2.318 117.271 119.914 -0.542 0.000 2.276 252 V HA 0.380 4.500 4.120 0.000 0.000 0.268 252 V C -1.937 173.977 176.094 -0.301 0.000 1.032 252 V CA -1.574 60.458 62.300 -0.446 0.000 0.810 252 V CB 0.474 31.958 31.823 -0.564 0.000 1.060 252 V HN 0.230 nan 8.190 nan 0.000 0.446 253 P HA 0.030 nan 4.420 nan 0.000 0.210 253 P C -1.364 175.871 177.300 -0.108 0.000 1.191 253 P CA 1.650 64.663 63.100 -0.146 0.000 0.917 253 P CB -0.995 30.631 31.700 -0.123 0.000 0.778 254 P HA 0.002 nan 4.420 nan 0.000 0.244 254 P C -0.066 177.219 177.300 -0.024 0.000 1.211 254 P CA 0.444 63.514 63.100 -0.050 0.000 0.760 254 P CB -0.253 31.422 31.700 -0.042 0.000 0.961 255 L N 1.068 122.260 121.223 -0.051 0.000 2.418 255 L HA 0.169 4.509 4.340 0.000 0.000 0.265 255 L C 0.778 177.660 176.870 0.019 0.000 1.143 255 L CA -0.077 54.759 54.840 -0.007 0.000 0.809 255 L CB 0.126 42.131 42.059 -0.089 0.000 1.124 255 L HN -0.056 nan 8.230 nan 0.000 0.456 256 D N 1.264 121.708 120.400 0.075 0.000 2.478 256 D HA 0.042 4.682 4.640 0.000 0.000 0.274 256 D C 0.692 177.038 176.300 0.077 0.000 1.234 256 D CA -0.561 53.482 54.000 0.072 0.000 1.069 256 D CB 0.150 41.002 40.800 0.088 0.000 1.113 256 D HN 0.544 nan 8.370 nan 0.000 0.571 257 E N -0.551 119.694 120.200 0.075 0.000 2.333 257 E HA -0.215 4.135 4.350 0.000 0.000 0.200 257 E C 0.491 177.160 176.600 0.115 0.000 1.010 257 E CA 0.928 57.376 56.400 0.080 0.000 0.841 257 E CB 0.029 29.767 29.700 0.063 0.000 0.757 257 E HN 0.290 nan 8.360 nan 0.000 0.508 258 D N -0.389 120.108 120.400 0.162 0.000 2.286 258 D HA -0.205 4.435 4.640 0.000 0.000 0.197 258 D C 1.693 178.033 176.300 0.067 0.000 1.015 258 D CA 1.746 55.914 54.000 0.281 0.000 0.871 258 D CB -0.938 40.161 40.800 0.498 0.000 1.044 258 D HN 0.319 nan 8.370 nan 0.000 0.459 259 G N 0.729 109.517 108.800 -0.019 0.000 2.639 259 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 259 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 259 G C 0.472 175.361 174.900 -0.018 0.000 1.267 259 G CA 0.769 45.784 45.100 -0.142 0.000 0.801 259 G HN 0.299 nan 8.290 nan 0.000 0.592 260 R N 1.205 121.749 120.500 0.073 0.000 4.750 260 R HA 0.165 4.505 4.340 0.000 0.000 0.163 260 R C 0.729 177.135 176.300 0.176 0.000 2.099 260 R CA 0.678 56.956 56.100 0.297 0.000 1.621 260 R CB -0.552 29.915 30.300 0.277 0.000 1.341 260 R HN 0.477 nan 8.270 nan 0.000 0.819 261 S N -1.794 113.965 115.700 0.098 0.000 4.026 261 S HA -0.097 4.373 4.470 0.000 0.000 0.198 261 S C 0.986 175.581 174.600 -0.008 0.000 1.069 261 S CA -0.270 57.972 58.200 0.069 0.000 1.200 261 S CB -0.492 62.806 63.200 0.163 0.000 1.385 261 S HN 0.230 nan 8.310 nan 0.000 0.449 262 L N 2.191 123.287 121.223 -0.212 0.000 2.005 262 L HA 0.356 4.696 4.340 0.000 0.000 0.207 262 L C 2.206 178.966 176.870 -0.184 0.000 1.072 262 L CA 1.904 56.418 54.840 -0.543 0.000 0.744 262 L CB -1.056 40.477 42.059 -0.876 0.000 0.895 262 L HN 0.487 nan 8.230 nan 0.000 0.433 263 L N -0.120 121.086 121.223 -0.028 0.000 1.944 263 L HA -0.293 4.047 4.340 0.000 0.000 0.218 263 L C 2.887 179.779 176.870 0.037 0.000 1.075 263 L CA 2.500 57.386 54.840 0.076 0.000 0.767 263 L CB -1.048 41.082 42.059 0.118 0.000 0.890 263 L HN 0.666 nan 8.230 nan 0.000 0.434 264 S N -1.160 114.529 115.700 -0.020 0.000 2.441 264 S HA -0.409 4.062 4.470 0.000 0.000 0.249 264 S C 1.762 176.305 174.600 -0.096 0.000 1.097 264 S CA 2.093 60.116 58.200 -0.296 0.000 1.080 264 S CB -0.978 61.910 63.200 -0.520 0.000 0.914 264 S HN 0.728 nan 8.310 nan 0.000 0.464 265 Q N 0.389 120.152 119.800 -0.062 0.000 2.096 265 Q HA 0.143 4.483 4.340 0.000 0.000 0.197 265 Q C 2.407 178.412 176.000 0.009 0.000 0.964 265 Q CA 1.381 57.167 55.803 -0.028 0.000 0.838 265 Q CB -0.308 28.411 28.738 -0.032 0.000 0.906 265 Q HN 0.647 nan 8.270 nan 0.000 0.444 266 M N 0.481 120.073 119.600 -0.013 0.000 2.374 266 M HA -0.063 4.417 4.480 0.000 0.000 0.264 266 M C 1.708 177.947 176.300 -0.102 0.000 1.067 266 M CA 1.114 56.405 55.300 -0.015 0.000 1.103 266 M CB 0.069 32.665 32.600 -0.007 0.000 1.402 266 M HN 0.128 nan 8.290 nan 0.000 0.444 267 L N -2.065 119.069 121.223 -0.148 0.000 2.554 267 L HA 0.098 4.438 4.340 0.000 0.000 0.225 267 L C 0.601 177.456 176.870 -0.024 0.000 1.104 267 L CA -0.321 54.329 54.840 -0.316 0.000 0.866 267 L CB -0.768 41.116 42.059 -0.293 0.000 1.047 267 L HN 0.163 nan 8.230 nan 0.000 0.468 268 H N -0.049 119.006 119.070 -0.025 0.000 3.231 268 H HA -0.139 4.417 4.556 0.000 0.000 0.280 268 H C 0.831 176.182 175.328 0.038 0.000 0.901 268 H CA 0.755 56.827 56.048 0.040 0.000 1.414 268 H CB 0.168 29.938 29.762 0.014 0.000 1.433 268 H HN 0.030 nan 8.280 nan 0.000 0.549 269 Y N 1.895 122.024 120.300 -0.285 0.000 2.053 269 Y HA -0.250 4.300 4.550 0.000 0.000 0.277 269 Y C 1.547 176.909 175.900 -0.897 0.000 1.159 269 Y CA 1.790 59.650 58.100 -0.400 0.000 1.125 269 Y CB -0.123 38.233 38.460 -0.173 0.000 0.969 269 Y HN 0.662 nan 8.280 nan 0.000 0.492 270 D N 0.527 120.577 120.400 -0.583 0.000 2.451 270 D HA -0.033 4.607 4.640 0.000 0.000 0.254 270 D C -1.862 174.258 176.300 -0.299 0.000 1.204 270 D CA -1.452 52.167 54.000 -0.635 0.000 0.896 270 D CB 0.962 41.740 40.800 -0.036 0.000 1.136 270 D HN 0.025 nan 8.370 nan 0.000 0.499 271 P HA -0.172 nan 4.420 nan 0.000 0.216 271 P C 0.960 178.251 177.300 -0.014 0.000 1.157 271 P CA 1.120 64.151 63.100 -0.114 0.000 0.880 271 P CB 0.218 31.898 31.700 -0.034 0.000 0.791 272 N N -0.805 117.908 118.700 0.021 0.000 2.223 272 N HA -0.125 4.615 4.740 0.000 0.000 0.185 272 N C 1.474 177.013 175.510 0.048 0.000 1.016 272 N CA 1.094 54.169 53.050 0.040 0.000 0.863 272 N CB -0.343 38.181 38.487 0.062 0.000 0.983 272 N HN 0.254 nan 8.380 nan 0.000 0.429 273 K N 0.821 121.273 120.400 0.086 0.000 2.323 273 K HA 0.074 4.394 4.320 0.000 0.000 0.197 273 K C 0.670 177.291 176.600 0.035 0.000 1.043 273 K CA -0.239 56.092 56.287 0.073 0.000 0.997 273 K CB 0.366 32.955 32.500 0.149 0.000 0.807 273 K HN 0.128 nan 8.250 nan 0.000 0.497 274 R N 1.797 122.370 120.500 0.121 0.000 2.619 274 R HA -0.020 4.320 4.340 0.000 0.000 0.268 274 R C 0.077 176.404 176.300 0.044 0.000 0.990 274 R CA 0.049 56.210 56.100 0.103 0.000 1.092 274 R CB 0.129 30.486 30.300 0.096 0.000 0.935 274 R HN 0.051 nan 8.270 nan 0.000 0.415 275 I N 3.580 124.175 120.570 0.042 0.000 2.618 275 I HA -0.062 4.108 4.170 0.000 0.000 0.284 275 I C 0.160 176.320 176.117 0.071 0.000 1.146 275 I CA 0.506 61.834 61.300 0.047 0.000 1.425 275 I CB 0.709 38.742 38.000 0.054 0.000 1.383 275 I HN 0.785 nan 8.210 nan 0.000 0.562 276 S N 6.138 121.880 115.700 0.071 0.000 2.565 276 S HA 0.327 4.797 4.470 0.000 0.000 0.276 276 S C 1.222 175.906 174.600 0.141 0.000 1.326 276 S CA -0.171 58.083 58.200 0.089 0.000 1.045 276 S CB 1.690 64.932 63.200 0.071 0.000 0.918 276 S HN 0.862 nan 8.310 nan 0.000 0.505 277 A N 3.954 126.890 122.820 0.194 0.000 1.927 277 A HA -0.165 4.155 4.320 0.000 0.000 0.220 277 A C 2.233 179.917 177.584 0.166 0.000 1.185 277 A CA 1.927 54.086 52.037 0.202 0.000 0.639 277 A CB -0.915 18.241 19.000 0.260 0.000 0.820 277 A HN 0.947 nan 8.150 nan 0.000 0.451 278 K N -0.810 119.684 120.400 0.157 0.000 1.977 278 K HA -0.183 4.137 4.320 0.000 0.000 0.218 278 K C 2.348 179.042 176.600 0.158 0.000 1.051 278 K CA 1.440 57.808 56.287 0.136 0.000 0.953 278 K CB -0.460 32.110 32.500 0.116 0.000 0.727 278 K HN 0.444 nan 8.250 nan 0.000 0.445 279 A N 1.110 124.018 122.820 0.148 0.000 1.986 279 A HA -0.209 4.111 4.320 0.000 0.000 0.220 279 A C 2.244 179.963 177.584 0.225 0.000 1.171 279 A CA 2.126 54.259 52.037 0.160 0.000 0.640 279 A CB -0.683 18.389 19.000 0.121 0.000 0.811 279 A HN 0.471 nan 8.150 nan 0.000 0.451 280 A N -0.648 122.313 122.820 0.235 0.000 1.969 280 A HA 0.071 4.391 4.320 0.000 0.000 0.218 280 A C 2.056 179.964 177.584 0.539 0.000 1.169 280 A CA 1.381 53.614 52.037 0.326 0.000 0.635 280 A CB -0.468 18.690 19.000 0.263 0.000 0.810 280 A HN 0.463 nan 8.150 nan 0.000 0.445 281 L N -0.587 120.858 121.223 0.370 0.000 2.093 281 L HA -0.054 4.286 4.340 0.000 0.000 0.208 281 L C 2.277 179.429 176.870 0.469 0.000 1.085 281 L CA 1.033 56.087 54.840 0.356 0.000 0.755 281 L CB -0.350 41.834 42.059 0.209 0.000 0.904 281 L HN 0.321 nan 8.230 nan 0.000 0.435 282 A N -1.211 121.822 122.820 0.354 0.000 2.478 282 A HA -0.039 4.281 4.320 0.000 0.000 0.239 282 A C 0.177 177.940 177.584 0.299 0.000 1.480 282 A CA 0.144 52.346 52.037 0.275 0.000 1.308 282 A CB -1.304 17.805 19.000 0.181 0.000 0.899 282 A HN 0.311 nan 8.150 nan 0.000 0.600 283 H N -0.194 119.091 119.070 0.358 0.000 2.469 283 H HA 0.275 4.831 4.556 0.000 0.000 0.342 283 H C -2.048 173.335 175.328 0.093 0.000 1.115 283 H CA -1.761 54.405 56.048 0.197 0.000 1.204 283 H CB 2.165 31.999 29.762 0.120 0.000 1.492 283 H HN 0.054 nan 8.280 nan 0.000 0.499 284 P HA -0.235 nan 4.420 nan 0.000 0.218 284 P C 1.469 178.776 177.300 0.012 0.000 1.154 284 P CA 1.110 64.117 63.100 -0.154 0.000 0.872 284 P CB -0.166 31.377 31.700 -0.261 0.000 0.790 285 F N -0.517 119.432 119.950 -0.002 0.000 2.141 285 F HA -0.217 4.310 4.527 0.000 0.000 0.300 285 F C 1.592 177.217 175.800 -0.292 0.000 1.079 285 F CA 1.529 59.417 58.000 -0.187 0.000 1.264 285 F CB -0.860 37.865 39.000 -0.459 0.000 1.011 285 F HN -0.166 nan 8.300 nan 0.000 0.487 286 F N 0.783 120.698 119.950 -0.058 0.000 2.765 286 F HA 0.052 4.579 4.527 0.000 0.000 0.302 286 F C 2.376 177.981 175.800 -0.325 0.000 1.111 286 F CA 0.396 58.193 58.000 -0.337 0.000 1.359 286 F CB -1.161 37.652 39.000 -0.311 0.000 1.097 286 F HN 0.173 nan 8.300 nan 0.000 0.577 287 Q N 1.179 120.936 119.800 -0.071 0.000 2.050 287 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 287 Q C 0.731 176.668 176.000 -0.104 0.000 0.980 287 Q CA 2.173 57.934 55.803 -0.069 0.000 0.840 287 Q CB -0.904 27.809 28.738 -0.042 0.000 0.898 287 Q HN 0.442 nan 8.270 nan 0.000 0.424 288 D N 1.299 121.627 120.400 -0.120 0.000 2.323 288 D HA 0.048 4.688 4.640 0.000 0.000 0.239 288 D C 0.593 176.810 176.300 -0.140 0.000 1.129 288 D CA -0.287 53.646 54.000 -0.111 0.000 0.865 288 D CB -0.248 40.497 40.800 -0.091 0.000 0.913 288 D HN 0.105 nan 8.370 nan 0.000 0.517 289 V N 1.383 121.182 119.914 -0.192 0.000 2.843 289 V HA 0.109 4.229 4.120 0.000 0.000 0.305 289 V C 0.354 176.366 176.094 -0.137 0.000 1.120 289 V CA 0.838 63.006 62.300 -0.220 0.000 1.254 289 V CB 0.444 32.022 31.823 -0.408 0.000 0.901 289 V HN 0.567 nan 8.190 nan 0.000 0.503 290 T N 4.169 118.660 114.554 -0.104 0.000 2.940 290 T HA 0.546 4.896 4.350 0.000 0.000 0.288 290 T C -0.488 174.192 174.700 -0.032 0.000 1.045 290 T CA -0.952 61.113 62.100 -0.060 0.000 1.018 290 T CB 1.708 70.542 68.868 -0.057 0.000 1.151 290 T HN 0.627 nan 8.240 nan 0.000 0.529 291 K N 2.174 122.566 120.400 -0.013 0.000 2.679 291 K HA 0.369 4.689 4.320 0.000 0.000 0.188 291 K C -2.564 174.026 176.600 -0.017 0.000 1.055 291 K CA -1.479 54.809 56.287 0.003 0.000 1.006 291 K CB 0.632 33.154 32.500 0.036 0.000 1.317 291 K HN 0.479 nan 8.250 nan 0.000 0.584 292 P HA 0.262 nan 4.420 nan 0.000 0.280 292 P C -0.626 176.648 177.300 -0.043 0.000 1.272 292 P CA -0.689 62.386 63.100 -0.042 0.000 0.819 292 P CB 1.094 32.763 31.700 -0.051 0.000 1.122 293 V N 2.405 122.309 119.914 -0.016 0.000 2.427 293 V HA 0.310 4.430 4.120 0.000 0.000 0.286 293 V C -1.476 174.634 176.094 0.027 0.000 1.034 293 V CA -1.285 61.014 62.300 -0.002 0.000 0.893 293 V CB 0.577 32.404 31.823 0.006 0.000 0.982 293 V HN 0.690 nan 8.190 nan 0.000 0.452 294 P HA 0.075 nan 4.420 nan 0.000 0.280 294 P C -0.355 177.076 177.300 0.219 0.000 1.278 294 P CA -0.302 62.897 63.100 0.166 0.000 0.787 294 P CB 0.541 32.299 31.700 0.096 0.000 1.163 295 H N -0.209 118.991 119.070 0.217 0.000 2.505 295 H HA 0.321 4.877 4.556 0.000 0.000 0.355 295 H C -0.756 174.679 175.328 0.178 0.000 1.179 295 H CA -0.602 55.536 56.048 0.150 0.000 1.343 295 H CB 0.980 30.811 29.762 0.115 0.000 1.501 295 H HN 0.159 nan 8.280 nan 0.000 0.569 296 L N 0.000 120.861 121.223 -0.604 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.586 54.840 -0.424 0.000 0.813 296 L CB 0.000 41.941 42.059 -0.197 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502