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 1zbo_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEIPLFPLSN ALFPAGVLRL RVFEIRYLDX VRRCIADGSE FGVVVLEQGT DATA SEQUENCE EVRRPDGREV LARAGTXARI DHWEAPXPAL LELACTGTGR FRLHACTQGK DATA SEQUENCE YGLWTGQAEP VPDDAPLEVP PELARSASAL GRLIARLQRE GVPPHIXPXA DATA SEQUENCE APFRLDDCGW VADRWAEXLS LPPADKARLL LLPPLDRLRE IDAVLAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.047 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 E N 1.538 121.724 120.200 -0.023 0.000 2.217 3 E HA 0.476 4.826 4.350 0.001 0.000 0.279 3 E C -0.283 176.296 176.600 -0.035 0.000 1.068 3 E CA 0.061 56.450 56.400 -0.018 0.000 0.882 3 E CB 0.147 29.847 29.700 0.001 0.000 1.039 3 E HN 0.644 nan 8.360 nan 0.000 0.418 4 I N 1.518 122.057 120.570 -0.052 0.000 3.074 4 I HA 0.660 4.831 4.170 0.001 0.000 0.310 4 I C -2.750 173.368 176.117 0.002 0.000 1.153 4 I CA -2.996 58.274 61.300 -0.051 0.000 0.993 4 I CB 2.535 40.448 38.000 -0.145 0.000 1.237 4 I HN 0.280 nan 8.210 nan 0.000 0.443 5 P HA 0.418 nan 4.420 nan 0.000 0.282 5 P C -1.341 176.063 177.300 0.173 0.000 1.249 5 P CA -0.264 62.906 63.100 0.116 0.000 0.806 5 P CB 1.763 33.535 31.700 0.120 0.000 0.984 6 L N 2.518 123.884 121.223 0.238 0.000 2.354 6 L HA 0.521 4.861 4.340 0.001 0.000 0.269 6 L C -0.449 176.650 176.870 0.381 0.000 1.005 6 L CA -0.897 54.121 54.840 0.297 0.000 0.819 6 L CB 1.746 43.954 42.059 0.249 0.000 1.311 6 L HN 0.276 nan 8.230 nan 0.000 0.423 7 F N 3.791 123.892 119.950 0.252 0.000 2.434 7 F HA 0.521 5.049 4.527 0.001 0.000 0.355 7 F C -2.444 173.398 175.800 0.071 0.000 1.115 7 F CA -2.835 55.226 58.000 0.102 0.000 1.010 7 F CB 1.497 40.571 39.000 0.124 0.000 1.234 7 F HN 0.124 nan 8.300 nan 0.000 0.439 8 P HA 0.420 nan 4.420 nan 0.000 0.280 8 P C -0.943 176.501 177.300 0.240 0.000 1.244 8 P CA -0.035 63.195 63.100 0.215 0.000 0.784 8 P CB 1.118 32.879 31.700 0.103 0.000 0.913 9 L N 1.119 122.412 121.223 0.118 0.000 2.327 9 L HA 0.361 4.701 4.340 0.001 0.000 0.258 9 L C 1.169 178.069 176.870 0.050 0.000 1.024 9 L CA -0.608 54.278 54.840 0.077 0.000 0.825 9 L CB 1.915 43.978 42.059 0.007 0.000 1.386 9 L HN 0.201 nan 8.230 nan 0.000 0.417 10 S N -0.544 115.186 115.700 0.051 0.000 2.406 10 S HA -0.065 4.406 4.470 0.001 0.000 0.228 10 S C 0.515 175.133 174.600 0.030 0.000 1.020 10 S CA 0.702 58.928 58.200 0.042 0.000 0.965 10 S CB -0.253 62.977 63.200 0.049 0.000 0.798 10 S HN 0.664 nan 8.310 nan 0.000 0.488 11 N N 0.313 119.028 118.700 0.025 0.000 2.361 11 N HA 0.544 5.284 4.740 0.001 0.000 0.302 11 N C -0.752 174.772 175.510 0.024 0.000 1.074 11 N CA -0.509 52.561 53.050 0.032 0.000 0.850 11 N CB 1.057 39.564 38.487 0.033 0.000 1.228 11 N HN 0.196 nan 8.380 nan 0.000 0.491 12 A N 2.153 125.001 122.820 0.046 0.000 2.386 12 A HA 0.303 4.624 4.320 0.001 0.000 0.248 12 A C -0.600 176.995 177.584 0.019 0.000 1.082 12 A CA -0.206 51.817 52.037 -0.025 0.000 0.789 12 A CB 0.386 19.341 19.000 -0.074 0.000 1.025 12 A HN 0.610 nan 8.150 nan 0.000 0.490 13 L N 2.176 123.326 121.223 -0.123 0.000 2.305 13 L HA 0.753 5.093 4.340 0.001 0.000 0.284 13 L C -1.349 175.419 176.870 -0.169 0.000 1.013 13 L CA -0.272 54.534 54.840 -0.057 0.000 0.819 13 L CB 0.427 42.425 42.059 -0.101 0.000 1.227 13 L HN 0.514 nan 8.230 nan 0.000 0.417 14 F N 4.894 124.772 119.950 -0.121 0.000 2.483 14 F HA 0.662 5.189 4.527 0.001 0.000 0.329 14 F C -1.879 173.854 175.800 -0.111 0.000 1.064 14 F CA -2.400 55.525 58.000 -0.124 0.000 0.986 14 F CB 0.598 39.517 39.000 -0.133 0.000 1.218 14 F HN 0.429 nan 8.300 nan 0.000 0.484 15 P HA 0.139 nan 4.420 nan 0.000 0.264 15 P C 0.004 177.329 177.300 0.043 0.000 1.183 15 P CA 1.176 64.302 63.100 0.043 0.000 0.763 15 P CB 0.577 32.307 31.700 0.051 0.000 0.807 16 A N 2.268 125.112 122.820 0.039 0.000 3.172 16 A HA -0.120 4.200 4.320 0.001 0.000 0.263 16 A C 1.033 178.617 177.584 0.000 0.000 1.215 16 A CA 0.937 53.005 52.037 0.052 0.000 1.065 16 A CB -2.429 16.650 19.000 0.132 0.000 1.148 16 A HN 0.757 nan 8.150 nan 0.000 0.904 17 G N -0.690 108.103 108.800 -0.011 0.000 2.432 17 G HA2 0.550 4.511 3.960 0.001 0.000 0.257 17 G HA3 0.550 4.511 3.960 0.001 0.000 0.257 17 G C -0.026 174.862 174.900 -0.019 0.000 1.238 17 G CA 0.331 45.415 45.100 -0.028 0.000 0.838 17 G HN 0.992 nan 8.290 nan 0.000 0.547 18 V N 2.444 122.344 119.914 -0.024 0.000 2.607 18 V HA 0.485 4.605 4.120 0.001 0.000 0.289 18 V C 0.025 176.105 176.094 -0.025 0.000 1.053 18 V CA -0.423 61.868 62.300 -0.015 0.000 0.996 18 V CB 1.285 33.107 31.823 -0.002 0.000 0.995 18 V HN 0.648 nan 8.190 nan 0.000 0.476 19 L N 6.205 127.409 121.223 -0.031 0.000 2.476 19 L HA 0.621 4.961 4.340 0.001 0.000 0.269 19 L C -0.625 176.216 176.870 -0.048 0.000 0.965 19 L CA -0.394 54.419 54.840 -0.044 0.000 0.845 19 L CB 1.834 43.855 42.059 -0.065 0.000 1.259 19 L HN 0.542 nan 8.230 nan 0.000 0.403 20 R N 5.467 125.940 120.500 -0.045 0.000 2.272 20 R HA 0.502 4.843 4.340 0.001 0.000 0.323 20 R C -1.216 175.042 176.300 -0.070 0.000 1.002 20 R CA -0.765 55.306 56.100 -0.048 0.000 0.900 20 R CB 1.098 31.386 30.300 -0.020 0.000 1.151 20 R HN 0.551 nan 8.270 nan 0.000 0.507 21 L N 2.916 124.078 121.223 -0.101 0.000 2.295 21 L HA 0.410 4.751 4.340 0.001 0.000 0.285 21 L C -0.190 176.579 176.870 -0.168 0.000 1.035 21 L CA -0.321 54.423 54.840 -0.160 0.000 0.806 21 L CB 1.003 42.909 42.059 -0.255 0.000 1.214 21 L HN 0.399 nan 8.230 nan 0.000 0.426 22 R N 4.089 124.463 120.500 -0.211 0.000 2.338 22 R HA 0.534 4.874 4.340 0.001 0.000 0.317 22 R C -1.219 174.786 176.300 -0.491 0.000 0.968 22 R CA -0.772 55.103 56.100 -0.375 0.000 0.849 22 R CB 1.957 31.967 30.300 -0.483 0.000 1.128 22 R HN 0.521 nan 8.270 nan 0.000 0.448 23 V N 4.977 124.655 119.914 -0.393 0.000 2.347 23 V HA 0.283 4.403 4.120 0.001 0.000 0.280 23 V C -0.326 175.624 176.094 -0.241 0.000 1.021 23 V CA -0.130 62.066 62.300 -0.174 0.000 0.847 23 V CB 0.485 32.334 31.823 0.044 0.000 0.990 23 V HN 0.723 nan 8.190 nan 0.000 0.444 24 F N 3.093 123.132 119.950 0.147 0.000 2.289 24 F HA 0.361 4.888 4.527 0.001 0.000 0.280 24 F C 1.445 177.297 175.800 0.086 0.000 1.045 24 F CA 0.103 58.164 58.000 0.101 0.000 1.236 24 F CB -0.379 38.677 39.000 0.094 0.000 1.116 24 F HN 0.460 nan 8.300 nan 0.000 0.550 25 E N 1.826 122.224 120.200 0.330 0.000 2.415 25 E HA -0.046 4.304 4.350 0.001 0.000 0.263 25 E C 1.041 177.680 176.600 0.066 0.000 0.995 25 E CA 0.058 56.552 56.400 0.156 0.000 0.915 25 E CB 1.019 30.794 29.700 0.125 0.000 0.951 25 E HN 0.340 nan 8.360 nan 0.000 0.449 26 I N 3.872 124.430 120.570 -0.020 0.000 3.176 26 I HA -0.199 3.972 4.170 0.001 0.000 0.275 26 I C 2.267 178.280 176.117 -0.173 0.000 1.298 26 I CA 0.693 61.947 61.300 -0.077 0.000 1.445 26 I CB -0.088 37.854 38.000 -0.096 0.000 1.075 26 I HN 0.465 nan 8.210 nan 0.000 0.482 27 R N -0.600 119.747 120.500 -0.255 0.000 2.193 27 R HA -0.197 4.144 4.340 0.001 0.000 0.229 27 R C 1.320 177.349 176.300 -0.451 0.000 1.110 27 R CA 1.528 57.385 56.100 -0.405 0.000 0.988 27 R CB -0.720 29.298 30.300 -0.469 0.000 0.871 27 R HN 0.342 nan 8.270 nan 0.000 0.458 28 Y N 0.414 120.601 120.300 -0.188 0.000 2.503 28 Y HA 0.144 4.694 4.550 0.001 0.000 0.278 28 Y C 2.087 177.875 175.900 -0.187 0.000 1.111 28 Y CA -0.299 57.648 58.100 -0.256 0.000 1.270 28 Y CB 0.100 38.321 38.460 -0.399 0.000 1.063 28 Y HN -0.071 nan 8.280 nan 0.000 0.548 29 L N 0.259 121.468 121.223 -0.024 0.000 2.021 29 L HA -0.249 4.092 4.340 0.001 0.000 0.215 29 L C 1.203 178.021 176.870 -0.086 0.000 1.074 29 L CA 1.823 56.625 54.840 -0.063 0.000 0.760 29 L CB -1.169 40.843 42.059 -0.080 0.000 0.889 29 L HN 0.286 nan 8.230 nan 0.000 0.433 33 R N 0.705 121.110 120.500 -0.159 0.000 2.073 33 R HA -0.114 4.226 4.340 0.001 0.000 0.234 33 R C 2.279 178.507 176.300 -0.119 0.000 1.134 33 R CA 2.249 58.242 56.100 -0.179 0.000 0.952 33 R CB -0.259 29.948 30.300 -0.155 0.000 0.850 33 R HN 0.462 nan 8.270 nan 0.000 0.433 34 R N 0.254 120.709 120.500 -0.076 0.000 2.091 34 R HA -0.159 4.181 4.340 0.001 0.000 0.238 34 R C 2.140 178.430 176.300 -0.017 0.000 1.136 34 R CA 1.875 57.952 56.100 -0.039 0.000 0.959 34 R CB -0.468 29.820 30.300 -0.020 0.000 0.856 34 R HN 0.256 nan 8.270 nan 0.000 0.437 35 C N 0.241 119.536 119.300 -0.009 0.000 2.429 35 C HA -0.042 4.419 4.460 0.001 0.000 0.277 35 C C 2.529 177.540 174.990 0.034 0.000 1.262 35 C CA 0.616 59.661 59.018 0.044 0.000 1.733 35 C CB -0.754 27.045 27.740 0.098 0.000 2.010 35 C HN 0.552 nan 8.230 nan 0.000 0.483 36 I N 0.976 121.529 120.570 -0.029 0.000 2.226 36 I HA -0.195 3.976 4.170 0.001 0.000 0.245 36 I C 2.722 178.840 176.117 0.003 0.000 1.100 36 I CA 1.437 62.717 61.300 -0.033 0.000 1.374 36 I CB -0.610 37.247 38.000 -0.238 0.000 1.057 36 I HN 0.294 nan 8.210 nan 0.000 0.413 37 A N 1.644 124.449 122.820 -0.026 0.000 1.834 37 A HA -0.263 4.058 4.320 0.001 0.000 0.216 37 A C 1.525 179.123 177.584 0.024 0.000 1.203 37 A CA 2.376 54.411 52.037 -0.003 0.000 0.621 37 A CB -0.856 18.133 19.000 -0.020 0.000 0.841 37 A HN 0.584 nan 8.150 nan 0.000 0.446 38 D N -2.210 118.204 120.400 0.024 0.000 2.491 38 D HA 0.378 5.018 4.640 0.001 0.000 0.228 38 D C 0.894 177.220 176.300 0.043 0.000 1.183 38 D CA 0.432 54.451 54.000 0.031 0.000 0.827 38 D CB -0.777 40.037 40.800 0.024 0.000 0.989 38 D HN 0.759 nan 8.370 nan 0.000 0.494 39 G N 0.522 109.356 108.800 0.056 0.000 2.296 39 G HA2 -0.331 3.629 3.960 0.001 0.000 0.282 39 G HA3 -0.331 3.629 3.960 0.001 0.000 0.282 39 G C 0.575 175.517 174.900 0.069 0.000 1.014 39 G CA 0.824 45.965 45.100 0.069 0.000 0.812 39 G HN 0.758 nan 8.290 nan 0.000 0.508 40 S N -1.488 114.255 115.700 0.072 0.000 2.652 40 S HA 0.710 5.180 4.470 0.001 0.000 0.267 40 S C 0.140 174.808 174.600 0.113 0.000 1.201 40 S CA -0.216 58.029 58.200 0.076 0.000 0.996 40 S CB 1.837 65.077 63.200 0.067 0.000 1.054 40 S HN 0.477 nan 8.310 nan 0.000 0.561 41 E N -0.567 119.697 120.200 0.107 0.000 2.320 41 E HA 0.643 4.994 4.350 0.001 0.000 0.264 41 E C -1.287 175.430 176.600 0.195 0.000 0.923 41 E CA -0.784 55.685 56.400 0.114 0.000 0.796 41 E CB 1.593 31.296 29.700 0.005 0.000 1.262 41 E HN 0.609 nan 8.360 nan 0.000 0.428 42 F N -1.592 118.378 119.950 0.034 0.000 2.588 42 F HA 0.742 5.270 4.527 0.001 0.000 0.314 42 F C 0.033 175.862 175.800 0.049 0.000 1.069 42 F CA -1.251 56.776 58.000 0.045 0.000 0.931 42 F CB 0.766 39.830 39.000 0.107 0.000 1.260 42 F HN 0.387 nan 8.300 nan 0.000 0.465 43 G N 0.954 109.807 108.800 0.088 0.000 2.372 43 G HA2 0.517 4.478 3.960 0.001 0.000 0.283 43 G HA3 0.517 4.478 3.960 0.001 0.000 0.283 43 G C -1.563 173.464 174.900 0.212 0.000 1.177 43 G CA -0.690 44.435 45.100 0.043 0.000 0.842 43 G HN 0.671 nan 8.290 nan 0.000 0.503 44 V N 3.167 123.190 119.914 0.182 0.000 2.350 44 V HA 0.417 4.537 4.120 0.001 0.000 0.285 44 V C -0.118 176.030 176.094 0.090 0.000 1.014 44 V CA -0.683 61.686 62.300 0.115 0.000 0.831 44 V CB 1.123 32.910 31.823 -0.060 0.000 1.000 44 V HN 0.591 nan 8.190 nan 0.000 0.433 45 V N 6.347 126.322 119.914 0.101 0.000 2.715 45 V HA 0.656 4.776 4.120 0.001 0.000 0.310 45 V C -0.326 175.746 176.094 -0.038 0.000 1.054 45 V CA -0.506 61.791 62.300 -0.006 0.000 0.928 45 V CB 2.412 34.249 31.823 0.022 0.000 1.007 45 V HN 0.599 nan 8.190 nan 0.000 0.437 46 V N 7.200 127.066 119.914 -0.081 0.000 2.649 46 V HA 0.424 4.544 4.120 0.001 0.000 0.292 46 V C 0.099 176.158 176.094 -0.059 0.000 1.055 46 V CA -0.290 61.978 62.300 -0.054 0.000 1.023 46 V CB 1.306 33.098 31.823 -0.053 0.000 0.992 46 V HN 0.825 nan 8.190 nan 0.000 0.480 47 L N 6.306 127.509 121.223 -0.033 0.000 2.319 47 L HA 0.314 4.655 4.340 0.001 0.000 0.280 47 L C 1.185 178.038 176.870 -0.028 0.000 1.099 47 L CA 0.217 55.032 54.840 -0.041 0.000 0.828 47 L CB 0.828 42.886 42.059 -0.002 0.000 1.150 47 L HN 0.771 nan 8.230 nan 0.000 0.442 48 E N 1.690 121.865 120.200 -0.042 0.000 2.042 48 E HA -0.064 4.287 4.350 0.001 0.000 0.189 48 E C 0.078 176.676 176.600 -0.003 0.000 0.974 48 E CA 0.949 57.336 56.400 -0.022 0.000 0.806 48 E CB 0.298 29.980 29.700 -0.029 0.000 0.769 48 E HN 0.599 nan 8.360 nan 0.000 0.451 49 Q N -0.426 119.375 119.800 0.001 0.000 2.928 49 Q HA 0.419 4.760 4.340 0.001 0.000 0.353 49 Q C -0.674 175.351 176.000 0.041 0.000 0.870 49 Q CA -0.519 55.297 55.803 0.022 0.000 0.963 49 Q CB 2.060 30.814 28.738 0.026 0.000 1.419 49 Q HN 0.132 nan 8.270 nan 0.000 0.396 50 G N -0.367 108.460 108.800 0.045 0.000 2.600 50 G HA2 0.438 4.399 3.960 0.001 0.000 0.293 50 G HA3 0.438 4.399 3.960 0.001 0.000 0.293 50 G C -1.513 173.432 174.900 0.076 0.000 1.408 50 G CA -0.488 44.655 45.100 0.072 0.000 0.782 50 G HN -0.024 nan 8.290 nan 0.000 0.482 51 T N -0.997 113.614 114.554 0.096 0.000 2.867 51 T HA 0.346 4.697 4.350 0.001 0.000 0.282 51 T C 1.137 175.917 174.700 0.132 0.000 1.000 51 T CA -0.078 62.081 62.100 0.098 0.000 1.042 51 T CB 1.646 70.566 68.868 0.087 0.000 0.973 51 T HN 0.584 nan 8.240 nan 0.000 0.465 52 E N 2.633 122.914 120.200 0.134 0.000 2.085 52 E HA -0.100 4.251 4.350 0.001 0.000 0.194 52 E C 1.527 178.265 176.600 0.230 0.000 0.994 52 E CA 1.303 57.811 56.400 0.181 0.000 0.801 52 E CB 0.076 29.876 29.700 0.167 0.000 0.743 52 E HN 0.488 nan 8.360 nan 0.000 0.453 53 V N -0.136 119.890 119.914 0.187 0.000 2.282 53 V HA 0.016 4.136 4.120 0.001 0.000 0.185 53 V C 0.130 176.329 176.094 0.175 0.000 0.976 53 V CA 1.145 63.559 62.300 0.189 0.000 1.175 53 V CB 0.290 32.182 31.823 0.114 0.000 0.723 53 V HN 0.251 nan 8.190 nan 0.000 0.462 54 R N 0.506 121.078 120.500 0.119 0.000 3.090 54 R HA 0.298 4.638 4.340 0.001 0.000 0.279 54 R C -1.186 175.156 176.300 0.071 0.000 1.462 54 R CA -0.321 55.842 56.100 0.104 0.000 1.044 54 R CB 0.210 30.561 30.300 0.086 0.000 1.365 54 R HN 0.470 nan 8.270 nan 0.000 0.399 55 R N 4.249 124.793 120.500 0.073 0.000 2.438 55 R HA 0.264 4.604 4.340 0.001 0.000 0.287 55 R C -1.666 174.661 176.300 0.045 0.000 1.077 55 R CA -1.706 54.426 56.100 0.054 0.000 1.034 55 R CB 0.838 31.172 30.300 0.056 0.000 0.993 55 R HN 0.502 nan 8.270 nan 0.000 0.459 56 P HA 0.007 nan 4.420 nan 0.000 0.245 56 P C 0.030 177.343 177.300 0.022 0.000 1.203 56 P CA 0.628 63.742 63.100 0.023 0.000 0.792 56 P CB 0.384 32.093 31.700 0.016 0.000 0.997 57 D N -1.232 119.184 120.400 0.026 0.000 2.407 57 D HA 0.218 4.859 4.640 0.001 0.000 0.208 57 D C 0.967 177.286 176.300 0.033 0.000 1.083 57 D CA -0.287 53.728 54.000 0.025 0.000 0.844 57 D CB 0.005 40.818 40.800 0.022 0.000 0.967 57 D HN 0.014 nan 8.370 nan 0.000 0.506 58 G N -0.129 108.696 108.800 0.043 0.000 2.569 58 G HA2 0.612 4.572 3.960 0.001 0.000 0.300 58 G HA3 0.612 4.572 3.960 0.001 0.000 0.300 58 G C -1.039 173.906 174.900 0.075 0.000 1.269 58 G CA -1.365 43.768 45.100 0.055 0.000 0.959 58 G HN 0.231 nan 8.290 nan 0.000 0.478 59 R N 0.081 120.636 120.500 0.091 0.000 2.778 59 R HA 0.684 5.025 4.340 0.001 0.000 0.277 59 R C -1.287 175.113 176.300 0.168 0.000 0.977 59 R CA -0.823 55.358 56.100 0.135 0.000 0.950 59 R CB 2.206 32.583 30.300 0.127 0.000 1.165 59 R HN 0.323 nan 8.270 nan 0.000 0.474 60 E N 0.931 121.291 120.200 0.268 0.000 2.242 60 E HA 0.352 4.702 4.350 0.001 0.000 0.275 60 E C -1.038 175.652 176.600 0.151 0.000 1.002 60 E CA -0.716 55.816 56.400 0.220 0.000 0.841 60 E CB 2.144 32.015 29.700 0.285 0.000 1.109 60 E HN 0.314 nan 8.360 nan 0.000 0.394 61 V N 4.145 124.054 119.914 -0.007 0.000 2.444 61 V HA 0.291 4.411 4.120 0.001 0.000 0.294 61 V C -0.341 175.632 176.094 -0.202 0.000 1.022 61 V CA -0.745 61.502 62.300 -0.088 0.000 0.850 61 V CB 0.866 32.679 31.823 -0.017 0.000 0.992 61 V HN 0.528 nan 8.190 nan 0.000 0.426 62 L N 3.522 124.529 121.223 -0.360 0.000 2.439 62 L HA 0.686 5.027 4.340 0.001 0.000 0.261 62 L C 0.912 177.684 176.870 -0.164 0.000 1.153 62 L CA -0.300 54.351 54.840 -0.314 0.000 0.808 62 L CB 0.982 42.771 42.059 -0.450 0.000 1.126 62 L HN 0.723 nan 8.230 nan 0.000 0.460 63 A N 1.191 123.935 122.820 -0.126 0.000 2.280 63 A HA 0.303 4.623 4.320 0.001 0.000 0.268 63 A C 0.835 178.373 177.584 -0.078 0.000 1.111 63 A CA -0.274 51.708 52.037 -0.092 0.000 0.814 63 A CB 0.247 19.186 19.000 -0.102 0.000 1.093 63 A HN 0.755 nan 8.150 nan 0.000 0.498 64 R N -0.873 119.588 120.500 -0.065 0.000 2.316 64 R HA 0.341 4.681 4.340 0.001 0.000 0.202 64 R C 0.268 176.524 176.300 -0.073 0.000 1.029 64 R CA 1.106 57.181 56.100 -0.042 0.000 1.018 64 R CB -0.566 29.719 30.300 -0.025 0.000 0.888 64 R HN 0.878 nan 8.270 nan 0.000 0.471 65 A N -2.351 120.375 122.820 -0.156 0.000 2.586 65 A HA 0.762 5.083 4.320 0.001 0.000 0.290 65 A C -0.558 176.715 177.584 -0.518 0.000 1.086 65 A CA -0.254 51.586 52.037 -0.327 0.000 0.665 65 A CB 1.052 19.859 19.000 -0.322 0.000 1.279 65 A HN 0.210 nan 8.150 nan 0.000 0.423 66 G N -1.211 106.935 108.800 -1.090 0.000 2.634 66 G HA2 0.708 4.668 3.960 0.001 0.000 0.309 66 G HA3 0.708 4.668 3.960 0.001 0.000 0.309 66 G C -0.886 173.228 174.900 -1.309 0.000 1.299 66 G CA 0.418 44.905 45.100 -1.021 0.000 0.798 66 G HN 1.109 nan 8.290 nan 0.000 0.490 70 R N 2.578 122.995 120.500 -0.139 0.000 2.437 70 R HA 0.614 4.955 4.340 0.001 0.000 0.310 70 R C -1.225 175.101 176.300 0.044 0.000 0.955 70 R CA -0.738 55.354 56.100 -0.014 0.000 0.851 70 R CB 0.787 31.088 30.300 0.003 0.000 1.161 70 R HN 0.713 nan 8.270 nan 0.000 0.446 71 I N 5.478 126.121 120.570 0.121 0.000 2.329 71 I HA -0.011 4.159 4.170 0.001 0.000 0.295 71 I C 0.604 176.791 176.117 0.116 0.000 1.109 71 I CA -0.229 61.154 61.300 0.139 0.000 1.297 71 I CB 0.829 38.949 38.000 0.200 0.000 1.433 71 I HN 0.526 nan 8.210 nan 0.000 0.509 72 D N 4.314 124.754 120.400 0.066 0.000 2.218 72 D HA -0.118 4.523 4.640 0.001 0.000 0.204 72 D C 0.212 176.644 176.300 0.219 0.000 0.976 72 D CA 1.460 55.525 54.000 0.110 0.000 0.853 72 D CB -0.073 40.782 40.800 0.092 0.000 0.939 72 D HN 0.831 nan 8.370 nan 0.000 0.481 73 H N -3.503 115.624 119.070 0.095 0.000 2.877 73 H HA 0.149 4.706 4.556 0.001 0.000 0.273 73 H C -1.129 174.260 175.328 0.102 0.000 1.195 73 H CA -1.398 54.693 56.048 0.071 0.000 1.726 73 H CB -0.676 29.060 29.762 -0.044 0.000 2.015 73 H HN 0.002 nan 8.280 nan 0.000 0.493 74 W N 2.349 123.685 121.300 0.060 0.000 2.390 74 W HA 0.871 5.532 4.660 0.001 0.000 0.362 74 W C -1.154 175.415 176.519 0.084 0.000 1.206 74 W CA -0.776 56.574 57.345 0.008 0.000 1.355 74 W CB 0.870 30.333 29.460 0.006 0.000 1.278 74 W HN 0.865 nan 8.180 nan 0.000 0.653 75 E N -0.333 119.987 120.200 0.200 0.000 2.445 75 E HA 0.573 4.923 4.350 0.001 0.000 0.279 75 E C -1.445 175.270 176.600 0.191 0.000 1.018 75 E CA -0.890 55.527 56.400 0.027 0.000 0.816 75 E CB 2.023 31.727 29.700 0.007 0.000 1.356 75 E HN 0.485 nan 8.360 nan 0.000 0.462 76 A N 2.137 125.021 122.820 0.108 0.000 3.422 76 A HA 0.331 4.652 4.320 0.001 0.000 0.271 76 A C -2.234 175.387 177.584 0.061 0.000 1.104 76 A CA -0.850 51.263 52.037 0.126 0.000 0.899 76 A CB -0.258 18.867 19.000 0.209 0.000 1.309 76 A HN 0.375 nan 8.150 nan 0.000 0.580 80 A N 1.172 124.026 122.820 0.058 0.000 3.413 80 A HA -0.210 4.110 4.320 0.001 0.000 0.268 80 A C 0.127 177.743 177.584 0.053 0.000 1.128 80 A CA 1.242 53.311 52.037 0.052 0.000 1.062 80 A CB -1.885 17.141 19.000 0.044 0.000 1.121 80 A HN 0.592 nan 8.150 nan 0.000 0.895 81 L N 0.166 121.424 121.223 0.059 0.000 2.265 81 L HA 0.678 5.019 4.340 0.001 0.000 0.288 81 L C -0.094 176.792 176.870 0.026 0.000 1.058 81 L CA -0.594 54.268 54.840 0.038 0.000 0.809 81 L CB 1.095 43.184 42.059 0.050 0.000 1.179 81 L HN 0.437 nan 8.230 nan 0.000 0.429 82 L N 5.520 126.733 121.223 -0.016 0.000 2.261 82 L HA 0.424 4.764 4.340 0.001 0.000 0.289 82 L C -0.325 176.526 176.870 -0.031 0.000 1.059 82 L CA 0.364 55.212 54.840 0.014 0.000 0.816 82 L CB 0.640 42.685 42.059 -0.024 0.000 1.191 82 L HN 0.747 nan 8.230 nan 0.000 0.431 83 E N 4.812 125.031 120.200 0.031 0.000 2.155 83 E HA 0.589 4.940 4.350 0.001 0.000 0.264 83 E C -1.709 174.905 176.600 0.023 0.000 0.886 83 E CA -0.748 55.644 56.400 -0.013 0.000 0.752 83 E CB 0.921 30.613 29.700 -0.013 0.000 1.133 83 E HN 0.542 nan 8.360 nan 0.000 0.414 84 L N 1.573 122.784 121.223 -0.021 0.000 2.401 84 L HA 0.828 5.168 4.340 0.001 0.000 0.266 84 L C -0.577 176.234 176.870 -0.098 0.000 0.991 84 L CA -1.209 53.611 54.840 -0.032 0.000 0.818 84 L CB 1.611 43.706 42.059 0.060 0.000 1.321 84 L HN 0.390 nan 8.230 nan 0.000 0.413 85 A N 1.125 123.815 122.820 -0.217 0.000 2.301 85 A HA 0.797 5.118 4.320 0.001 0.000 0.298 85 A C -0.326 177.192 177.584 -0.110 0.000 1.185 85 A CA -0.299 51.625 52.037 -0.188 0.000 0.830 85 A CB 0.357 19.180 19.000 -0.295 0.000 1.112 85 A HN 0.877 nan 8.150 nan 0.000 0.508 86 C N 0.193 119.462 119.300 -0.052 0.000 3.044 86 C HA 0.925 5.386 4.460 0.001 0.000 0.315 86 C C 0.179 175.150 174.990 -0.032 0.000 1.320 86 C CA -0.418 58.585 59.018 -0.025 0.000 1.582 86 C CB 2.068 29.799 27.740 -0.015 0.000 2.039 86 C HN 0.871 nan 8.230 nan 0.000 0.466 87 T N 0.470 115.002 114.554 -0.038 0.000 2.921 87 T HA 0.567 4.917 4.350 0.001 0.000 0.297 87 T C -0.043 174.625 174.700 -0.054 0.000 1.013 87 T CA -0.172 61.911 62.100 -0.029 0.000 0.990 87 T CB 1.550 70.418 68.868 -0.000 0.000 1.023 87 T HN 1.077 nan 8.240 nan 0.000 0.447 88 G N 1.889 110.662 108.800 -0.045 0.000 2.361 88 G HA2 0.437 4.398 3.960 0.001 0.000 0.260 88 G HA3 0.437 4.398 3.960 0.001 0.000 0.260 88 G C 0.789 175.673 174.900 -0.027 0.000 1.261 88 G CA 0.024 45.090 45.100 -0.056 0.000 0.897 88 G HN 0.801 nan 8.290 nan 0.000 0.499 89 T N 1.123 115.657 114.554 -0.033 0.000 2.281 89 T HA 0.532 4.882 4.350 0.001 0.000 0.180 89 T C 1.282 175.985 174.700 0.005 0.000 0.683 89 T CA 0.264 62.361 62.100 -0.005 0.000 1.735 89 T CB -0.110 68.755 68.868 -0.004 0.000 3.036 89 T HN 0.708 nan 8.240 nan 0.000 0.399 90 G N 1.350 110.162 108.800 0.019 0.000 2.432 90 G HA2 0.523 4.483 3.960 0.001 0.000 0.257 90 G HA3 0.523 4.483 3.960 0.001 0.000 0.257 90 G C -0.445 174.481 174.900 0.044 0.000 1.238 90 G CA -0.712 44.408 45.100 0.034 0.000 0.838 90 G HN 0.621 nan 8.290 nan 0.000 0.547 91 R N -0.195 120.303 120.500 -0.003 0.000 2.528 91 R HA 0.567 4.908 4.340 0.001 0.000 0.271 91 R C -0.561 175.737 176.300 -0.003 0.000 1.056 91 R CA -0.262 55.775 56.100 -0.105 0.000 1.117 91 R CB 1.045 31.254 30.300 -0.150 0.000 1.085 91 R HN 0.598 nan 8.270 nan 0.000 0.530 92 F N -1.867 118.023 119.950 -0.100 0.000 2.613 92 F HA 0.530 5.057 4.527 0.001 0.000 0.310 92 F C -0.839 174.886 175.800 -0.124 0.000 1.085 92 F CA -1.421 56.516 58.000 -0.104 0.000 0.945 92 F CB 1.385 40.324 39.000 -0.101 0.000 1.298 92 F HN 0.227 nan 8.300 nan 0.000 0.455 93 R N 2.615 123.135 120.500 0.033 0.000 2.255 93 R HA 0.607 4.948 4.340 0.001 0.000 0.326 93 R C -1.681 174.597 176.300 -0.037 0.000 0.986 93 R CA -0.905 55.154 56.100 -0.068 0.000 0.847 93 R CB 1.367 31.621 30.300 -0.077 0.000 1.111 93 R HN 0.884 nan 8.270 nan 0.000 0.452 94 L N 5.400 126.652 121.223 0.048 0.000 2.282 94 L HA 0.220 4.561 4.340 0.001 0.000 0.287 94 L C 0.532 177.443 176.870 0.070 0.000 1.075 94 L CA 0.349 55.246 54.840 0.094 0.000 0.839 94 L CB 0.492 42.658 42.059 0.177 0.000 1.219 94 L HN 0.795 nan 8.230 nan 0.000 0.434 95 H N 3.241 122.362 119.070 0.085 0.000 2.326 95 H HA 0.282 4.838 4.556 0.001 0.000 0.301 95 H C 0.405 175.766 175.328 0.056 0.000 1.081 95 H CA 0.562 56.644 56.048 0.057 0.000 1.334 95 H CB 0.318 30.109 29.762 0.049 0.000 1.385 95 H HN 0.644 nan 8.280 nan 0.000 0.504 96 A N -0.058 122.877 122.820 0.191 0.000 2.574 96 A HA 0.532 4.853 4.320 0.001 0.000 0.297 96 A C -1.087 176.581 177.584 0.139 0.000 1.062 96 A CA -0.491 51.631 52.037 0.143 0.000 0.686 96 A CB 1.000 20.076 19.000 0.127 0.000 1.285 96 A HN 0.468 nan 8.150 nan 0.000 0.403 97 C N -0.359 119.043 119.300 0.170 0.000 2.802 97 C HA 0.990 5.450 4.460 0.001 0.000 0.307 97 C C -0.219 174.968 174.990 0.330 0.000 1.222 97 C CA -0.560 58.608 59.018 0.250 0.000 1.580 97 C CB 0.987 28.871 27.740 0.240 0.000 2.119 97 C HN 0.914 nan 8.230 nan 0.000 0.479 98 T N 2.018 116.764 114.554 0.320 0.000 2.881 98 T HA 0.439 4.790 4.350 0.001 0.000 0.290 98 T C -1.048 173.624 174.700 -0.047 0.000 1.000 98 T CA -0.116 62.069 62.100 0.142 0.000 0.978 98 T CB 1.465 70.363 68.868 0.049 0.000 0.997 98 T HN 0.872 nan 8.240 nan 0.000 0.443 99 Q N 2.312 121.843 119.800 -0.448 0.000 2.398 99 Q HA 0.565 4.906 4.340 0.001 0.000 0.251 99 Q C 0.233 175.931 176.000 -0.504 0.000 0.999 99 Q CA -0.573 54.651 55.803 -0.965 0.000 0.874 99 Q CB 0.644 28.360 28.738 -1.704 0.000 1.215 99 Q HN 0.924 nan 8.270 nan 0.000 0.470 100 G N 2.886 111.460 108.800 -0.377 0.000 2.773 100 G HA2 0.193 4.153 3.960 0.001 0.000 0.186 100 G HA3 0.193 4.153 3.960 0.001 0.000 0.186 100 G C -0.619 174.100 174.900 -0.302 0.000 1.411 100 G CA -0.660 44.275 45.100 -0.275 0.000 1.054 100 G HN 0.716 nan 8.290 nan 0.000 0.579 101 K N -1.443 118.761 120.400 -0.326 0.000 2.336 101 K HA 0.041 4.362 4.320 0.001 0.000 0.262 101 K C -0.437 175.924 176.600 -0.399 0.000 0.992 101 K CA 0.016 56.017 56.287 -0.477 0.000 0.927 101 K CB 0.169 32.217 32.500 -0.754 0.000 0.956 101 K HN 0.511 nan 8.250 nan 0.000 0.495 102 Y N -0.368 119.834 120.300 -0.164 0.000 4.819 102 Y HA -0.268 4.282 4.550 0.001 0.000 0.230 102 Y C 1.219 176.986 175.900 -0.222 0.000 1.009 102 Y CA 1.532 59.525 58.100 -0.179 0.000 1.971 102 Y CB -2.377 35.968 38.460 -0.191 0.000 1.587 102 Y HN 1.168 nan 8.280 nan 0.000 0.587 103 G N -1.136 107.574 108.800 -0.149 0.000 2.143 103 G HA2 -0.280 3.680 3.960 0.001 0.000 0.249 103 G HA3 -0.280 3.680 3.960 0.001 0.000 0.249 103 G C -0.065 174.636 174.900 -0.331 0.000 0.981 103 G CA -0.076 44.878 45.100 -0.243 0.000 0.665 103 G HN 0.414 nan 8.290 nan 0.000 0.528 104 L N 0.000 121.059 121.223 -0.274 0.000 2.416 104 L HA 0.556 4.896 4.340 0.001 0.000 0.272 104 L C 0.641 177.382 176.870 -0.215 0.000 1.161 104 L CA -0.081 54.636 54.840 -0.206 0.000 0.845 104 L CB 0.302 42.284 42.059 -0.128 0.000 1.119 104 L HN 0.244 nan 8.230 nan 0.000 0.464 105 W N 2.597 123.914 121.300 0.027 0.000 2.449 105 W HA 0.603 5.263 4.660 0.001 0.000 0.331 105 W C 0.254 176.801 176.519 0.047 0.000 1.119 105 W CA -0.300 57.074 57.345 0.049 0.000 1.240 105 W CB 1.670 31.183 29.460 0.089 0.000 1.251 105 W HN 0.321 nan 8.180 nan 0.000 0.576 106 T N 1.194 115.944 114.554 0.326 0.000 3.105 106 T HA 0.655 5.006 4.350 0.001 0.000 0.321 106 T C -0.594 174.212 174.700 0.177 0.000 1.135 106 T CA -0.382 61.827 62.100 0.183 0.000 1.053 106 T CB 0.554 69.476 68.868 0.089 0.000 1.133 106 T HN 0.687 nan 8.240 nan 0.000 0.463 107 G N 2.119 110.982 108.800 0.105 0.000 2.733 107 G HA2 0.563 4.524 3.960 0.001 0.000 0.288 107 G HA3 0.563 4.524 3.960 0.001 0.000 0.288 107 G C -1.333 173.581 174.900 0.023 0.000 1.373 107 G CA -0.641 44.511 45.100 0.087 0.000 0.895 107 G HN 0.680 nan 8.290 nan 0.000 0.479 108 Q N 0.239 120.066 119.800 0.046 0.000 2.361 108 Q HA 0.478 4.818 4.340 0.001 0.000 0.250 108 Q C -0.212 175.762 176.000 -0.044 0.000 1.023 108 Q CA -0.278 55.541 55.803 0.027 0.000 0.915 108 Q CB 1.510 30.311 28.738 0.104 0.000 1.238 108 Q HN 0.570 nan 8.270 nan 0.000 0.451 109 A N 3.694 126.444 122.820 -0.117 0.000 2.253 109 A HA 0.192 4.513 4.320 0.001 0.000 0.316 109 A C -0.225 177.288 177.584 -0.118 0.000 1.327 109 A CA -0.505 51.434 52.037 -0.163 0.000 0.917 109 A CB 0.491 19.210 19.000 -0.468 0.000 1.162 109 A HN 0.686 nan 8.150 nan 0.000 0.535 110 E N 5.295 125.392 120.200 -0.172 0.000 2.001 110 E HA 0.236 4.587 4.350 0.001 0.000 0.279 110 E C -2.326 174.278 176.600 0.008 0.000 1.045 110 E CA -2.135 54.206 56.400 -0.098 0.000 0.833 110 E CB 0.822 30.421 29.700 -0.168 0.000 1.077 110 E HN 0.461 nan 8.360 nan 0.000 0.397 111 P HA -0.069 nan 4.420 nan 0.000 0.265 111 P C -0.259 177.072 177.300 0.051 0.000 1.193 111 P CA 0.022 63.167 63.100 0.075 0.000 0.765 111 P CB 0.871 32.600 31.700 0.048 0.000 0.823 112 V N 1.169 121.111 119.914 0.046 0.000 2.495 112 V HA 0.561 4.681 4.120 0.001 0.000 0.298 112 V C -2.628 173.481 176.094 0.024 0.000 1.031 112 V CA -2.964 59.351 62.300 0.025 0.000 0.871 112 V CB 0.950 32.776 31.823 0.005 0.000 0.988 112 V HN 0.292 nan 8.190 nan 0.000 0.432 113 P HA 0.130 nan 4.420 nan 0.000 0.267 113 P C -0.493 176.821 177.300 0.024 0.000 1.200 113 P CA 0.184 63.299 63.100 0.025 0.000 0.772 113 P CB 0.264 31.979 31.700 0.024 0.000 0.855 114 D N 2.481 122.897 120.400 0.027 0.000 2.417 114 D HA 0.010 4.650 4.640 0.001 0.000 0.250 114 D C 0.094 176.415 176.300 0.034 0.000 1.166 114 D CA 0.398 54.417 54.000 0.032 0.000 0.881 114 D CB 0.554 41.376 40.800 0.037 0.000 1.164 114 D HN 0.335 nan 8.370 nan 0.000 0.467 115 D N 0.566 120.989 120.400 0.039 0.000 2.378 115 D HA 0.187 4.828 4.640 0.001 0.000 0.238 115 D C 0.248 176.574 176.300 0.043 0.000 1.180 115 D CA 0.002 54.026 54.000 0.040 0.000 0.895 115 D CB 0.875 41.702 40.800 0.044 0.000 1.192 115 D HN 0.328 nan 8.370 nan 0.000 0.438 116 A N 2.278 125.121 122.820 0.037 0.000 2.351 116 A HA 0.423 4.744 4.320 0.001 0.000 0.257 116 A C -2.072 175.538 177.584 0.042 0.000 1.087 116 A CA -0.922 51.136 52.037 0.035 0.000 0.798 116 A CB 0.024 19.040 19.000 0.027 0.000 1.033 116 A HN 0.375 nan 8.150 nan 0.000 0.488 117 P HA 0.505 nan 4.420 nan 0.000 0.285 117 P C -1.181 176.140 177.300 0.036 0.000 1.259 117 P CA -0.077 63.050 63.100 0.045 0.000 0.794 117 P CB 0.874 32.595 31.700 0.035 0.000 0.940 118 L N -0.728 120.521 121.223 0.043 0.000 2.422 118 L HA 0.605 4.946 4.340 0.001 0.000 0.264 118 L C -0.150 176.742 176.870 0.037 0.000 0.984 118 L CA -1.239 53.621 54.840 0.034 0.000 0.819 118 L CB 2.130 44.209 42.059 0.033 0.000 1.330 118 L HN 0.194 nan 8.230 nan 0.000 0.410 119 E N 1.362 121.577 120.200 0.026 0.000 2.459 119 E HA 0.098 4.448 4.350 0.001 0.000 0.264 119 E C -0.649 175.971 176.600 0.034 0.000 1.055 119 E CA -0.172 56.243 56.400 0.025 0.000 0.957 119 E CB 1.138 30.848 29.700 0.017 0.000 0.952 119 E HN 0.436 nan 8.360 nan 0.000 0.448 120 V N 5.453 125.389 119.914 0.038 0.000 2.408 120 V HA 0.122 4.243 4.120 0.001 0.000 0.267 120 V C -1.574 174.539 176.094 0.032 0.000 1.047 120 V CA -1.431 60.895 62.300 0.045 0.000 0.937 120 V CB 0.316 32.175 31.823 0.059 0.000 0.999 120 V HN 0.637 nan 8.190 nan 0.000 0.472 121 P HA 0.114 nan 4.420 nan 0.000 0.268 121 P C -1.918 175.392 177.300 0.018 0.000 1.208 121 P CA -1.234 61.878 63.100 0.020 0.000 0.777 121 P CB 0.304 32.014 31.700 0.017 0.000 0.875 122 P HA -0.226 nan 4.420 nan 0.000 0.217 122 P C 1.270 178.575 177.300 0.008 0.000 1.151 122 P CA 1.758 64.864 63.100 0.010 0.000 0.849 122 P CB 0.027 31.731 31.700 0.007 0.000 0.787 123 E N 0.723 120.926 120.200 0.005 0.000 2.107 123 E HA -0.097 4.253 4.350 0.001 0.000 0.191 123 E C 1.945 178.544 176.600 -0.001 0.000 0.982 123 E CA 0.781 57.181 56.400 -0.000 0.000 0.809 123 E CB -1.117 28.581 29.700 -0.003 0.000 0.756 123 E HN 0.330 nan 8.360 nan 0.000 0.459 124 L N 1.058 122.285 121.223 0.007 0.000 2.627 124 L HA 0.246 4.587 4.340 0.001 0.000 0.232 124 L C 2.177 179.063 176.870 0.026 0.000 1.150 124 L CA 0.208 55.054 54.840 0.011 0.000 0.917 124 L CB -0.150 41.921 42.059 0.020 0.000 1.104 124 L HN 0.115 nan 8.230 nan 0.000 0.445 125 A N 0.879 123.713 122.820 0.023 0.000 1.968 125 A HA -0.163 4.157 4.320 0.001 0.000 0.217 125 A C 2.365 179.973 177.584 0.040 0.000 1.169 125 A CA 0.917 52.975 52.037 0.034 0.000 0.638 125 A CB -0.189 18.826 19.000 0.024 0.000 0.812 125 A HN 0.440 nan 8.150 nan 0.000 0.446 126 R N 0.134 120.646 120.500 0.020 0.000 2.094 126 R HA -0.125 4.215 4.340 0.001 0.000 0.239 126 R C 2.266 178.588 176.300 0.037 0.000 1.137 126 R CA 1.856 57.963 56.100 0.012 0.000 0.943 126 R CB -0.919 29.367 30.300 -0.022 0.000 0.850 126 R HN 0.375 nan 8.270 nan 0.000 0.433 127 S N 0.719 116.433 115.700 0.024 0.000 2.400 127 S HA -0.133 4.337 4.470 0.001 0.000 0.232 127 S C 2.109 176.891 174.600 0.304 0.000 1.025 127 S CA 1.222 59.468 58.200 0.077 0.000 0.993 127 S CB -0.220 62.977 63.200 -0.004 0.000 0.808 127 S HN 0.549 nan 8.310 nan 0.000 0.478 128 A N 1.724 124.664 122.820 0.200 0.000 1.898 128 A HA -0.022 4.298 4.320 0.001 0.000 0.214 128 A C 2.344 180.020 177.584 0.153 0.000 1.183 128 A CA 1.534 53.688 52.037 0.194 0.000 0.622 128 A CB -0.831 18.248 19.000 0.131 0.000 0.824 128 A HN 0.582 nan 8.150 nan 0.000 0.444 129 S N 0.638 116.406 115.700 0.114 0.000 2.368 129 S HA 0.012 4.483 4.470 0.001 0.000 0.224 129 S C 2.137 176.796 174.600 0.099 0.000 1.029 129 S CA 1.228 59.475 58.200 0.079 0.000 0.988 129 S CB -0.750 62.482 63.200 0.053 0.000 0.838 129 S HN 0.823 nan 8.310 nan 0.000 0.462 130 A N 2.047 124.962 122.820 0.158 0.000 1.877 130 A HA 0.026 4.347 4.320 0.001 0.000 0.216 130 A C 2.242 179.969 177.584 0.238 0.000 1.186 130 A CA 1.653 53.821 52.037 0.218 0.000 0.620 130 A CB -0.933 18.240 19.000 0.288 0.000 0.822 130 A HN 0.471 nan 8.150 nan 0.000 0.443 131 L N 0.137 121.523 121.223 0.271 0.000 2.017 131 L HA -0.008 4.333 4.340 0.001 0.000 0.208 131 L C 2.470 179.294 176.870 -0.077 0.000 1.073 131 L CA 2.400 57.209 54.840 -0.053 0.000 0.745 131 L CB -1.247 40.729 42.059 -0.139 0.000 0.894 131 L HN 0.322 nan 8.230 nan 0.000 0.432 132 G N -0.759 108.040 108.800 -0.003 0.000 2.505 132 G HA2 -0.340 3.620 3.960 0.001 0.000 0.220 132 G HA3 -0.340 3.620 3.960 0.001 0.000 0.220 132 G C 1.815 176.669 174.900 -0.077 0.000 1.145 132 G CA 1.084 46.156 45.100 -0.047 0.000 0.761 132 G HN 0.410 nan 8.290 nan 0.000 0.571 133 R N -0.493 119.987 120.500 -0.033 0.000 2.075 133 R HA 0.132 4.472 4.340 0.001 0.000 0.232 133 R C 2.695 178.954 176.300 -0.068 0.000 1.126 133 R CA 0.740 56.819 56.100 -0.035 0.000 0.963 133 R CB -0.383 29.919 30.300 0.004 0.000 0.858 133 R HN 0.343 nan 8.270 nan 0.000 0.435 134 L N 0.412 121.582 121.223 -0.088 0.000 2.012 134 L HA -0.233 4.108 4.340 0.001 0.000 0.210 134 L C 2.345 179.110 176.870 -0.175 0.000 1.073 134 L CA 1.454 56.217 54.840 -0.129 0.000 0.748 134 L CB -0.404 41.536 42.059 -0.199 0.000 0.891 134 L HN 0.200 nan 8.230 nan 0.000 0.431 135 I N -0.223 120.196 120.570 -0.252 0.000 2.163 135 I HA -0.320 3.851 4.170 0.001 0.000 0.243 135 I C 2.717 178.673 176.117 -0.268 0.000 1.085 135 I CA 1.366 62.439 61.300 -0.378 0.000 1.347 135 I CB -0.471 37.145 38.000 -0.641 0.000 1.044 135 I HN 0.224 nan 8.210 nan 0.000 0.408 136 A N 0.300 123.009 122.820 -0.184 0.000 2.015 136 A HA -0.210 4.111 4.320 0.001 0.000 0.219 136 A C 2.277 179.815 177.584 -0.076 0.000 1.163 136 A CA 1.488 53.461 52.037 -0.107 0.000 0.646 136 A CB -0.442 18.514 19.000 -0.072 0.000 0.806 136 A HN 0.269 nan 8.150 nan 0.000 0.448 137 R N 0.136 120.587 120.500 -0.081 0.000 2.066 137 R HA 0.056 4.397 4.340 0.001 0.000 0.232 137 R C 1.779 178.046 176.300 -0.055 0.000 1.131 137 R CA 1.506 57.572 56.100 -0.057 0.000 0.955 137 R CB -0.856 29.413 30.300 -0.053 0.000 0.851 137 R HN 0.486 nan 8.270 nan 0.000 0.432 138 L N 0.243 121.421 121.223 -0.075 0.000 2.191 138 L HA -0.152 4.189 4.340 0.001 0.000 0.212 138 L C 2.403 179.252 176.870 -0.036 0.000 1.103 138 L CA 1.404 56.208 54.840 -0.059 0.000 0.769 138 L CB -0.344 41.671 42.059 -0.075 0.000 0.908 138 L HN 0.315 nan 8.230 nan 0.000 0.438 139 Q N -0.506 119.273 119.800 -0.036 0.000 2.123 139 Q HA -0.095 4.246 4.340 0.001 0.000 0.196 139 Q C 2.324 178.320 176.000 -0.008 0.000 0.958 139 Q CA 0.792 56.592 55.803 -0.005 0.000 0.841 139 Q CB 0.045 28.789 28.738 0.010 0.000 0.915 139 Q HN 0.404 nan 8.270 nan 0.000 0.455 140 R N 0.565 121.055 120.500 -0.017 0.000 2.120 140 R HA -0.142 4.198 4.340 0.001 0.000 0.234 140 R C 1.538 177.831 176.300 -0.011 0.000 1.123 140 R CA 1.052 57.145 56.100 -0.013 0.000 0.975 140 R CB 0.058 30.348 30.300 -0.016 0.000 0.866 140 R HN 0.093 nan 8.270 nan 0.000 0.446 141 E N -0.791 119.400 120.200 -0.015 0.000 2.478 141 E HA 0.087 4.437 4.350 0.001 0.000 0.194 141 E C 0.583 177.176 176.600 -0.012 0.000 1.045 141 E CA 0.545 56.937 56.400 -0.014 0.000 0.868 141 E CB 0.547 30.237 29.700 -0.018 0.000 0.885 141 E HN 0.419 nan 8.360 nan 0.000 0.505 142 G N 0.699 109.493 108.800 -0.010 0.000 2.273 142 G HA2 -0.277 3.683 3.960 0.001 0.000 0.280 142 G HA3 -0.277 3.683 3.960 0.001 0.000 0.280 142 G C 0.188 175.077 174.900 -0.019 0.000 1.047 142 G CA 0.306 45.401 45.100 -0.008 0.000 0.869 142 G HN 0.162 nan 8.290 nan 0.000 0.502 143 V N 0.792 120.690 119.914 -0.027 0.000 2.599 143 V HA 0.211 4.332 4.120 0.001 0.000 0.300 143 V C -0.729 175.318 176.094 -0.078 0.000 1.034 143 V CA -0.801 61.468 62.300 -0.050 0.000 1.115 143 V CB 0.576 32.370 31.823 -0.049 0.000 0.934 143 V HN 0.300 nan 8.190 nan 0.000 0.485 144 P HA 0.120 nan 4.420 nan 0.000 0.267 144 P C -1.998 175.140 177.300 -0.271 0.000 1.200 144 P CA -0.892 62.060 63.100 -0.245 0.000 0.772 144 P CB 0.032 31.450 31.700 -0.470 0.000 0.855 145 P HA -0.171 nan 4.420 nan 0.000 0.216 145 P C 0.957 178.215 177.300 -0.070 0.000 1.153 145 P CA 1.496 64.557 63.100 -0.065 0.000 0.848 145 P CB -0.434 31.273 31.700 0.013 0.000 0.787 146 H N -2.605 116.485 119.070 0.033 0.000 2.563 146 H HA 0.180 4.737 4.556 0.001 0.000 0.272 146 H C 0.694 176.036 175.328 0.024 0.000 1.005 146 H CA 0.027 56.094 56.048 0.032 0.000 1.171 146 H CB -1.120 28.663 29.762 0.034 0.000 1.351 146 H HN 0.125 nan 8.280 nan 0.000 0.602 152 A N 0.562 123.224 122.820 -0.263 0.000 1.882 152 A HA 0.025 4.346 4.320 0.001 0.000 0.220 152 A C -1.084 175.888 177.584 -1.020 0.000 1.253 152 A CA 2.391 54.023 52.037 -0.676 0.000 0.664 152 A CB -2.101 16.697 19.000 -0.336 0.000 0.838 152 A HN 0.681 nan 8.150 nan 0.000 0.460 153 P HA 0.061 nan 4.420 nan 0.000 0.252 153 P C -0.930 176.098 177.300 -0.452 0.000 1.183 153 P CA 0.770 63.638 63.100 -0.387 0.000 0.973 153 P CB -0.734 30.868 31.700 -0.163 0.000 0.990 154 F N 3.216 122.950 119.950 -0.360 0.000 2.406 154 F HA 0.261 4.789 4.527 0.001 0.000 0.358 154 F C 1.382 176.533 175.800 -1.082 0.000 1.161 154 F CA -0.807 56.749 58.000 -0.740 0.000 1.185 154 F CB 0.428 39.268 39.000 -0.267 0.000 1.421 154 F HN 0.009 nan 8.300 nan 0.000 0.576 155 R N 3.714 123.108 120.500 -1.844 0.000 4.138 155 R HA 0.162 4.503 4.340 0.001 0.000 0.206 155 R C 0.812 176.799 176.300 -0.522 0.000 1.667 155 R CA -0.167 55.300 56.100 -1.054 0.000 1.481 155 R CB -0.045 29.645 30.300 -1.017 0.000 1.388 155 R HN 0.776 nan 8.270 nan 0.000 0.776 156 L N 0.196 121.247 121.223 -0.287 0.000 2.633 156 L HA -0.096 4.244 4.340 0.001 0.000 0.235 156 L C 0.785 177.667 176.870 0.020 0.000 1.163 156 L CA 0.909 55.734 54.840 -0.024 0.000 0.859 156 L CB -0.111 41.941 42.059 -0.011 0.000 0.973 156 L HN 0.353 nan 8.230 nan 0.000 0.451 157 D N -0.750 119.639 120.400 -0.018 0.000 2.720 157 D HA 0.040 4.680 4.640 0.001 0.000 0.285 157 D C -0.473 175.844 176.300 0.028 0.000 1.359 157 D CA -0.083 53.923 54.000 0.011 0.000 0.818 157 D CB 0.379 41.172 40.800 -0.012 0.000 1.108 157 D HN -0.043 nan 8.370 nan 0.000 0.474 158 D N -0.037 120.404 120.400 0.069 0.000 2.421 158 D HA 0.121 4.762 4.640 0.001 0.000 0.254 158 D C 1.114 177.520 176.300 0.177 0.000 1.238 158 D CA -0.527 53.537 54.000 0.106 0.000 0.919 158 D CB 0.546 41.400 40.800 0.090 0.000 1.152 158 D HN 0.032 nan 8.370 nan 0.000 0.552 159 C N 2.703 122.080 119.300 0.128 0.000 2.349 159 C HA -0.148 4.312 4.460 0.001 0.000 0.274 159 C C 2.676 177.752 174.990 0.144 0.000 1.178 159 C CA 1.609 60.702 59.018 0.124 0.000 1.769 159 C CB -1.166 26.625 27.740 0.085 0.000 2.047 159 C HN 0.813 nan 8.230 nan 0.000 0.448 160 G N -1.642 107.242 108.800 0.140 0.000 2.476 160 G HA2 -0.334 3.627 3.960 0.001 0.000 0.218 160 G HA3 -0.334 3.627 3.960 0.001 0.000 0.218 160 G C 1.388 176.387 174.900 0.164 0.000 1.164 160 G CA 1.023 46.204 45.100 0.136 0.000 0.768 160 G HN 0.699 nan 8.290 nan 0.000 0.560 161 W N 0.903 122.222 121.300 0.032 0.000 2.354 161 W HA -0.120 4.541 4.660 0.001 0.000 0.315 161 W C 2.726 179.248 176.519 0.005 0.000 1.206 161 W CA 2.143 59.500 57.345 0.021 0.000 1.290 161 W CB -0.483 28.993 29.460 0.026 0.000 1.152 161 W HN 0.053 nan 8.180 nan 0.000 0.489 162 V N 1.315 121.454 119.914 0.375 0.000 2.231 162 V HA -0.387 3.733 4.120 0.001 0.000 0.248 162 V C 2.462 178.614 176.094 0.095 0.000 1.054 162 V CA 2.649 65.096 62.300 0.244 0.000 1.015 162 V CB -1.981 30.010 31.823 0.280 0.000 0.638 162 V HN 0.351 nan 8.190 nan 0.000 0.444 163 A N -0.172 122.714 122.820 0.110 0.000 1.892 163 A HA -0.316 4.004 4.320 0.001 0.000 0.218 163 A C 2.021 179.551 177.584 -0.089 0.000 1.188 163 A CA 2.297 54.374 52.037 0.067 0.000 0.631 163 A CB -0.787 18.249 19.000 0.059 0.000 0.822 163 A HN 0.604 nan 8.150 nan 0.000 0.447 164 D N -0.881 119.404 120.400 -0.191 0.000 2.123 164 D HA -0.138 4.503 4.640 0.001 0.000 0.196 164 D C 2.169 178.081 176.300 -0.646 0.000 0.992 164 D CA 1.360 55.094 54.000 -0.443 0.000 0.833 164 D CB -0.260 40.384 40.800 -0.261 0.000 0.954 164 D HN 0.253 nan 8.370 nan 0.000 0.455 165 R N -0.012 120.130 120.500 -0.597 0.000 2.082 165 R HA -0.125 4.215 4.340 0.001 0.000 0.234 165 R C 2.268 178.273 176.300 -0.491 0.000 1.136 165 R CA 1.339 57.045 56.100 -0.655 0.000 0.935 165 R CB -0.959 28.840 30.300 -0.834 0.000 0.842 165 R HN 0.319 nan 8.270 nan 0.000 0.430 166 W N 0.030 121.136 121.300 -0.322 0.000 2.338 166 W HA -0.187 4.474 4.660 0.001 0.000 0.304 166 W C 2.336 178.681 176.519 -0.289 0.000 1.212 166 W CA 1.151 58.351 57.345 -0.242 0.000 1.264 166 W CB -0.400 28.962 29.460 -0.163 0.000 1.142 166 W HN 0.242 nan 8.180 nan 0.000 0.512 167 A N 0.484 123.193 122.820 -0.185 0.000 1.940 167 A HA -0.177 4.143 4.320 0.001 0.000 0.219 167 A C 1.257 178.597 177.584 -0.406 0.000 1.176 167 A CA 1.640 53.474 52.037 -0.337 0.000 0.631 167 A CB -1.022 17.626 19.000 -0.587 0.000 0.814 167 A HN 0.471 nan 8.150 nan 0.000 0.446 171 S N 3.401 119.120 115.700 0.031 0.000 2.701 171 S HA 0.550 5.020 4.470 0.001 0.000 0.317 171 S C -0.303 174.309 174.600 0.020 0.000 1.149 171 S CA -0.270 57.945 58.200 0.024 0.000 1.052 171 S CB -0.564 62.648 63.200 0.020 0.000 1.257 171 S HN 0.235 nan 8.310 nan 0.000 0.532 172 L N 3.901 125.140 121.223 0.026 0.000 2.341 172 L HA 0.592 4.933 4.340 0.001 0.000 0.267 172 L C -2.124 174.763 176.870 0.028 0.000 1.009 172 L CA -2.780 52.074 54.840 0.024 0.000 0.819 172 L CB 1.370 43.447 42.059 0.030 0.000 1.323 172 L HN 0.236 nan 8.230 nan 0.000 0.425 173 P HA 0.062 nan 4.420 nan 0.000 0.265 173 P C -2.242 175.070 177.300 0.020 0.000 1.193 173 P CA -1.046 62.064 63.100 0.017 0.000 0.765 173 P CB 0.394 32.101 31.700 0.011 0.000 0.823 174 P HA -0.237 nan 4.420 nan 0.000 0.217 174 P C 1.304 178.599 177.300 -0.008 0.000 1.151 174 P CA 1.858 64.962 63.100 0.006 0.000 0.849 174 P CB -0.329 31.368 31.700 -0.005 0.000 0.787 175 A N -0.186 122.628 122.820 -0.009 0.000 2.019 175 A HA -0.172 4.149 4.320 0.001 0.000 0.219 175 A C 2.083 179.661 177.584 -0.009 0.000 1.164 175 A CA 1.740 53.767 52.037 -0.017 0.000 0.644 175 A CB -1.026 17.966 19.000 -0.012 0.000 0.805 175 A HN 0.086 nan 8.150 nan 0.000 0.449 176 D N -0.192 120.213 120.400 0.009 0.000 2.137 176 D HA -0.065 4.576 4.640 0.001 0.000 0.202 176 D C 1.901 178.229 176.300 0.047 0.000 0.970 176 D CA 0.955 54.968 54.000 0.022 0.000 0.837 176 D CB -0.144 40.671 40.800 0.025 0.000 0.981 176 D HN 0.433 nan 8.370 nan 0.000 0.475 177 K N 1.015 121.459 120.400 0.073 0.000 2.032 177 K HA -0.109 4.212 4.320 0.001 0.000 0.209 177 K C 2.194 178.812 176.600 0.030 0.000 1.048 177 K CA 1.139 57.528 56.287 0.170 0.000 0.927 177 K CB -0.171 32.452 32.500 0.205 0.000 0.712 177 K HN -0.007 nan 8.250 nan 0.000 0.441 178 A N 2.008 124.786 122.820 -0.070 0.000 1.892 178 A HA -0.251 4.069 4.320 0.001 0.000 0.218 178 A C 2.228 179.746 177.584 -0.110 0.000 1.188 178 A CA 1.915 53.859 52.037 -0.155 0.000 0.631 178 A CB -0.604 18.320 19.000 -0.127 0.000 0.822 178 A HN 0.302 nan 8.150 nan 0.000 0.447 179 R N -0.384 120.089 120.500 -0.045 0.000 2.070 179 R HA -0.073 4.268 4.340 0.001 0.000 0.233 179 R C 2.085 178.385 176.300 0.000 0.000 1.137 179 R CA 1.696 57.782 56.100 -0.023 0.000 0.945 179 R CB -0.481 29.816 30.300 -0.005 0.000 0.845 179 R HN 0.513 nan 8.270 nan 0.000 0.430 180 L N 0.921 122.171 121.223 0.045 0.000 2.079 180 L HA -0.223 4.117 4.340 0.001 0.000 0.210 180 L C 2.534 179.473 176.870 0.116 0.000 1.081 180 L CA 0.727 55.623 54.840 0.094 0.000 0.752 180 L CB -0.562 41.588 42.059 0.152 0.000 0.896 180 L HN 0.294 nan 8.230 nan 0.000 0.433 181 L N -0.384 120.874 121.223 0.058 0.000 2.012 181 L HA -0.230 4.111 4.340 0.001 0.000 0.210 181 L C 2.167 178.997 176.870 -0.067 0.000 1.073 181 L CA 1.862 56.658 54.840 -0.073 0.000 0.748 181 L CB -0.340 41.446 42.059 -0.455 0.000 0.891 181 L HN 0.103 nan 8.230 nan 0.000 0.431 182 L N -0.932 120.241 121.223 -0.082 0.000 2.492 182 L HA 0.109 4.449 4.340 0.001 0.000 0.223 182 L C 0.568 177.429 176.870 -0.014 0.000 1.132 182 L CA 0.342 55.145 54.840 -0.062 0.000 0.850 182 L CB -0.754 41.260 42.059 -0.075 0.000 0.966 182 L HN 0.139 nan 8.230 nan 0.000 0.454 183 L N 1.899 123.126 121.223 0.006 0.000 2.456 183 L HA 0.206 4.547 4.340 0.001 0.000 0.272 183 L C -1.861 175.026 176.870 0.029 0.000 1.189 183 L CA -1.381 53.471 54.840 0.020 0.000 0.846 183 L CB -0.099 41.978 42.059 0.030 0.000 1.111 183 L HN -0.038 nan 8.230 nan 0.000 0.475 184 P HA 0.083 nan 4.420 nan 0.000 0.268 184 P C -2.245 175.079 177.300 0.039 0.000 1.205 184 P CA -1.122 61.996 63.100 0.030 0.000 0.771 184 P CB 0.058 31.773 31.700 0.025 0.000 0.858 185 P HA -0.246 nan 4.420 nan 0.000 0.219 185 P C 1.582 178.913 177.300 0.051 0.000 1.161 185 P CA 1.365 64.499 63.100 0.057 0.000 0.909 185 P CB -0.048 31.689 31.700 0.061 0.000 0.793 186 L N 0.756 122.003 121.223 0.041 0.000 1.976 186 L HA -0.146 4.195 4.340 0.001 0.000 0.209 186 L C 2.121 179.008 176.870 0.029 0.000 1.071 186 L CA 2.120 56.980 54.840 0.034 0.000 0.746 186 L CB -1.651 40.424 42.059 0.027 0.000 0.890 186 L HN -0.137 nan 8.230 nan 0.000 0.432 187 D N -0.867 119.548 120.400 0.025 0.000 2.149 187 D HA -0.205 4.436 4.640 0.001 0.000 0.198 187 D C 2.260 178.573 176.300 0.022 0.000 0.990 187 D CA 0.996 55.008 54.000 0.020 0.000 0.839 187 D CB -0.090 40.721 40.800 0.018 0.000 0.948 187 D HN 0.365 nan 8.370 nan 0.000 0.460 188 R N 0.514 121.035 120.500 0.033 0.000 2.080 188 R HA -0.089 4.252 4.340 0.001 0.000 0.236 188 R C 2.550 178.868 176.300 0.031 0.000 1.137 188 R CA 0.593 56.717 56.100 0.040 0.000 0.943 188 R CB -0.675 29.660 30.300 0.058 0.000 0.846 188 R HN 0.235 nan 8.270 nan 0.000 0.431 189 L N 0.773 122.019 121.223 0.038 0.000 2.017 189 L HA -0.211 4.130 4.340 0.001 0.000 0.208 189 L C 2.644 179.517 176.870 0.004 0.000 1.073 189 L CA 1.381 56.243 54.840 0.036 0.000 0.745 189 L CB -0.239 41.853 42.059 0.055 0.000 0.894 189 L HN 0.215 nan 8.230 nan 0.000 0.432 190 R N -0.193 120.309 120.500 0.004 0.000 2.113 190 R HA -0.293 4.048 4.340 0.001 0.000 0.244 190 R C 2.089 178.374 176.300 -0.025 0.000 1.142 190 R CA 2.165 58.258 56.100 -0.010 0.000 0.953 190 R CB -0.592 29.706 30.300 -0.003 0.000 0.860 190 R HN 0.498 nan 8.270 nan 0.000 0.438 191 E N 1.221 121.411 120.200 -0.017 0.000 2.077 191 E HA -0.173 4.178 4.350 0.001 0.000 0.193 191 E C 2.075 178.646 176.600 -0.048 0.000 0.989 191 E CA 1.500 57.886 56.400 -0.024 0.000 0.800 191 E CB -0.133 29.563 29.700 -0.007 0.000 0.746 191 E HN 0.516 nan 8.360 nan 0.000 0.452 192 I N -1.432 119.107 120.570 -0.053 0.000 2.676 192 I HA -0.055 4.115 4.170 0.001 0.000 0.259 192 I C 1.906 177.911 176.117 -0.187 0.000 1.194 192 I CA 1.588 62.827 61.300 -0.102 0.000 1.473 192 I CB -0.228 37.730 38.000 -0.070 0.000 1.096 192 I HN 0.007 nan 8.210 nan 0.000 0.443 193 D N 1.848 122.161 120.400 -0.144 0.000 2.144 193 D HA -0.122 4.519 4.640 0.001 0.000 0.200 193 D C 2.257 178.472 176.300 -0.142 0.000 0.978 193 D CA 1.502 55.404 54.000 -0.163 0.000 0.833 193 D CB 0.095 40.839 40.800 -0.093 0.000 0.961 193 D HN 0.418 nan 8.370 nan 0.000 0.470 194 A N -0.143 122.617 122.820 -0.100 0.000 1.972 194 A HA -0.088 4.233 4.320 0.001 0.000 0.219 194 A C 2.363 179.889 177.584 -0.095 0.000 1.169 194 A CA 1.403 53.392 52.037 -0.082 0.000 0.635 194 A CB -0.627 18.339 19.000 -0.056 0.000 0.810 194 A HN 0.244 nan 8.150 nan 0.000 0.446 195 V N -0.163 119.681 119.914 -0.116 0.000 2.548 195 V HA -0.157 3.964 4.120 0.001 0.000 0.249 195 V C 2.359 178.357 176.094 -0.159 0.000 1.055 195 V CA 1.512 63.741 62.300 -0.119 0.000 1.065 195 V CB -0.626 31.129 31.823 -0.114 0.000 0.681 195 V HN 0.558 nan 8.190 nan 0.000 0.462 196 L N -0.419 120.667 121.223 -0.229 0.000 2.291 196 L HA 0.010 4.350 4.340 0.001 0.000 0.214 196 L C 2.346 179.105 176.870 -0.185 0.000 1.120 196 L CA 1.076 55.747 54.840 -0.281 0.000 0.799 196 L CB -0.494 41.296 42.059 -0.449 0.000 0.925 196 L HN 0.374 nan 8.230 nan 0.000 0.446 197 A N -0.032 122.704 122.820 -0.140 0.000 2.051 197 A HA 0.472 4.792 4.320 0.001 0.000 0.218 197 A C 1.432 178.970 177.584 -0.076 0.000 1.575 197 A CA 0.525 52.504 52.037 -0.098 0.000 0.700 197 A CB -0.671 18.280 19.000 -0.082 0.000 1.245 197 A HN 0.202 nan 8.150 nan 0.000 0.536 198 A N 0.000 122.779 122.820 -0.068 0.000 2.254 198 A HA 0.000 4.321 4.320 0.001 0.000 0.244 198 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 198 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486