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 1kh1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIVLAYSGG LDTSIILKWL KETYRAEVIA FTADIGQGEE VEEAREKALR DATA SEQUENCE TGASKAIALD LKEEFVRDFV FPMMRAGAVY EGYYLLGTSI ARPLIAKHLV DATA SEQUENCE RIAEEEGAEA IAHGATGKGN DQVRFELTAY ALKPDIKVIA PWREWSFQGR DATA SEQUENCE KEMIAYAEAH GIPVPXXXXX PYSMDANLLH ISYEGGVLED PWAEPPKGMF DATA SEQUENCE RMTQDPEEAP DAPEYVEVEF FEGDPVAVNG ERLSPAALLQ RLNEIGGRHG DATA SEQUENCE VGRVDIVENR FVGMKSRGVY ETPGGTILYH ARRAVESLTL DREVLHQRDM DATA SEQUENCE LSPKYAELVY YGFWYAPERE ALQAYFDHVA RSVTGVARLK LYKGNVYVVG DATA SEQUENCE RKAPKSLYRQ DLVSXXXXXG YDQKDAEGFI KIQALRLRVR ALVER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 K N 4.636 125.031 120.400 -0.009 0.000 2.371 2 K HA 0.802 5.123 4.320 0.002 0.000 0.251 2 K C -1.447 175.131 176.600 -0.037 0.000 0.934 2 K CA -0.673 55.604 56.287 -0.016 0.000 0.798 2 K CB 2.641 35.133 32.500 -0.013 0.000 1.204 2 K HN 0.576 nan 8.250 nan 0.000 0.427 3 I N 2.015 122.561 120.570 -0.040 0.000 2.498 3 I HA 0.282 4.453 4.170 0.002 0.000 0.290 3 I C -0.715 175.381 176.117 -0.035 0.000 1.032 3 I CA -1.306 59.957 61.300 -0.063 0.000 1.073 3 I CB 2.179 40.123 38.000 -0.094 0.000 1.251 3 I HN 0.184 nan 8.210 nan 0.000 0.426 4 V N 6.464 126.357 119.914 -0.036 0.000 2.333 4 V HA 0.301 4.423 4.120 0.002 0.000 0.274 4 V C -0.240 175.860 176.094 0.010 0.000 1.028 4 V CA -0.534 61.763 62.300 -0.004 0.000 0.851 4 V CB 1.411 33.222 31.823 -0.020 0.000 1.000 4 V HN 0.399 nan 8.190 nan 0.000 0.456 5 L N 5.350 126.604 121.223 0.051 0.000 2.309 5 L HA 0.804 5.145 4.340 0.002 0.000 0.282 5 L C 0.584 177.543 176.870 0.149 0.000 1.036 5 L CA -0.242 54.639 54.840 0.067 0.000 0.806 5 L CB 1.403 43.509 42.059 0.078 0.000 1.220 5 L HN 0.668 nan 8.230 nan 0.000 0.429 6 A N 4.935 127.811 122.820 0.095 0.000 2.544 6 A HA 0.218 4.539 4.320 0.002 0.000 0.301 6 A C -1.005 176.654 177.584 0.124 0.000 1.368 6 A CA -0.143 51.968 52.037 0.123 0.000 1.045 6 A CB -1.012 17.977 19.000 -0.017 0.000 1.129 6 A HN 0.650 nan 8.150 nan 0.000 0.540 7 Y N 2.973 123.270 120.300 -0.004 0.000 2.320 7 Y HA 0.366 4.917 4.550 0.002 0.000 0.334 7 Y C 1.295 177.157 175.900 -0.063 0.000 1.055 7 Y CA -0.207 57.883 58.100 -0.017 0.000 1.143 7 Y CB 1.632 40.091 38.460 -0.002 0.000 1.193 7 Y HN 0.625 nan 8.280 nan 0.000 0.477 8 S N 2.001 117.360 115.700 -0.568 0.000 2.505 8 S HA 0.320 4.791 4.470 0.002 0.000 0.216 8 S C 1.381 175.614 174.600 -0.611 0.000 1.018 8 S CA 0.359 58.288 58.200 -0.451 0.000 0.911 8 S CB 0.213 63.257 63.200 -0.259 0.000 0.818 8 S HN 1.501 nan 8.310 nan 0.000 0.497 9 G N 0.730 108.825 108.800 -1.175 0.000 2.232 9 G HA2 -0.094 3.867 3.960 0.002 0.000 0.226 9 G HA3 -0.094 3.867 3.960 0.002 0.000 0.226 9 G C 0.594 175.299 174.900 -0.325 0.000 0.996 9 G CA -0.054 44.605 45.100 -0.735 0.000 0.626 9 G HN 1.067 nan 8.290 nan 0.000 0.509 10 G N -0.434 108.201 108.800 -0.275 0.000 2.653 10 G HA2 0.517 4.478 3.960 0.002 0.000 0.265 10 G HA3 0.517 4.478 3.960 0.002 0.000 0.265 10 G C 1.242 176.119 174.900 -0.038 0.000 1.237 10 G CA 0.245 45.276 45.100 -0.115 0.000 0.946 10 G HN 0.918 nan 8.290 nan 0.000 0.522 11 L N -0.408 120.814 121.223 -0.002 0.000 1.989 11 L HA -0.087 4.254 4.340 0.002 0.000 0.211 11 L C 2.283 179.187 176.870 0.056 0.000 1.071 11 L CA 2.498 57.353 54.840 0.025 0.000 0.749 11 L CB -0.649 41.413 42.059 0.006 0.000 0.890 11 L HN 0.522 nan 8.230 nan 0.000 0.431 12 D N -0.854 119.600 120.400 0.089 0.000 2.084 12 D HA -0.168 4.473 4.640 0.002 0.000 0.194 12 D C 2.164 178.590 176.300 0.209 0.000 0.990 12 D CA 2.128 56.233 54.000 0.174 0.000 0.826 12 D CB -0.605 40.404 40.800 0.349 0.000 0.971 12 D HN 0.565 nan 8.370 nan 0.000 0.453 13 T N -1.979 112.679 114.554 0.174 0.000 3.035 13 T HA 0.003 4.355 4.350 0.002 0.000 0.268 13 T C 2.037 176.967 174.700 0.382 0.000 1.109 13 T CA 0.888 63.124 62.100 0.227 0.000 1.119 13 T CB -0.061 68.867 68.868 0.101 0.000 0.900 13 T HN -0.111 nan 8.240 nan 0.000 0.503 14 S N 1.250 117.147 115.700 0.328 0.000 2.362 14 S HA 0.198 4.670 4.470 0.002 0.000 0.221 14 S C 1.929 176.667 174.600 0.231 0.000 1.032 14 S CA 0.595 59.020 58.200 0.375 0.000 0.973 14 S CB -0.352 63.002 63.200 0.257 0.000 0.849 14 S HN 0.458 nan 8.310 nan 0.000 0.465 15 I N 1.529 122.202 120.570 0.171 0.000 2.208 15 I HA -0.199 3.972 4.170 0.002 0.000 0.245 15 I C 1.995 178.269 176.117 0.262 0.000 1.097 15 I CA 1.239 62.630 61.300 0.153 0.000 1.363 15 I CB -0.387 37.567 38.000 -0.077 0.000 1.051 15 I HN 0.250 nan 8.210 nan 0.000 0.413 16 I N 0.373 121.111 120.570 0.280 0.000 2.264 16 I HA -0.322 3.849 4.170 0.002 0.000 0.248 16 I C 2.544 178.865 176.117 0.340 0.000 1.111 16 I CA 1.378 62.887 61.300 0.348 0.000 1.382 16 I CB -0.214 37.926 38.000 0.233 0.000 1.060 16 I HN 0.281 nan 8.210 nan 0.000 0.418 17 L N 0.513 121.886 121.223 0.249 0.000 2.083 17 L HA -0.212 4.129 4.340 0.002 0.000 0.209 17 L C 2.589 179.552 176.870 0.155 0.000 1.083 17 L CA 1.530 56.459 54.840 0.148 0.000 0.752 17 L CB -0.255 41.807 42.059 0.005 0.000 0.899 17 L HN 0.102 nan 8.230 nan 0.000 0.433 18 K N -0.795 119.708 120.400 0.172 0.000 2.103 18 K HA -0.225 4.096 4.320 0.002 0.000 0.204 18 K C 1.752 178.477 176.600 0.208 0.000 1.052 18 K CA 1.621 57.968 56.287 0.100 0.000 0.945 18 K CB -0.611 31.840 32.500 -0.081 0.000 0.722 18 K HN 0.498 nan 8.250 nan 0.000 0.443 19 W N 1.761 123.171 121.300 0.184 0.000 2.363 19 W HA -0.127 4.535 4.660 0.002 0.000 0.296 19 W C 1.648 178.283 176.519 0.194 0.000 1.212 19 W CA 1.132 58.607 57.345 0.218 0.000 1.260 19 W CB -0.171 29.444 29.460 0.259 0.000 1.131 19 W HN -0.060 nan 8.180 nan 0.000 0.530 20 L N 0.550 122.044 121.223 0.453 0.000 2.141 20 L HA -0.197 4.144 4.340 0.002 0.000 0.209 20 L C 2.402 179.351 176.870 0.131 0.000 1.094 20 L CA 1.431 56.462 54.840 0.318 0.000 0.763 20 L CB -0.726 41.490 42.059 0.261 0.000 0.908 20 L HN -0.051 nan 8.230 nan 0.000 0.437 21 K N -0.092 120.358 120.400 0.083 0.000 2.031 21 K HA -0.119 4.203 4.320 0.002 0.000 0.205 21 K C 1.977 178.565 176.600 -0.021 0.000 1.049 21 K CA 1.176 57.485 56.287 0.037 0.000 0.939 21 K CB -0.050 32.472 32.500 0.037 0.000 0.717 21 K HN 0.369 nan 8.250 nan 0.000 0.438 22 E N 0.331 120.495 120.200 -0.060 0.000 2.072 22 E HA -0.101 4.251 4.350 0.002 0.000 0.190 22 E C 2.004 178.454 176.600 -0.249 0.000 0.982 22 E CA 1.307 57.644 56.400 -0.106 0.000 0.803 22 E CB -0.137 29.537 29.700 -0.044 0.000 0.755 22 E HN 0.255 nan 8.360 nan 0.000 0.453 23 T N 0.232 114.500 114.554 -0.475 0.000 2.812 23 T HA -0.096 4.256 4.350 0.002 0.000 0.264 23 T C 1.273 175.587 174.700 -0.643 0.000 1.042 23 T CA 1.107 62.773 62.100 -0.723 0.000 1.140 23 T CB -0.187 67.827 68.868 -1.424 0.000 0.870 23 T HN 0.196 nan 8.240 nan 0.000 0.445 24 Y N -0.147 119.995 120.300 -0.263 0.000 2.442 24 Y HA 0.447 4.999 4.550 0.002 0.000 0.250 24 Y C 1.057 176.902 175.900 -0.092 0.000 1.113 24 Y CA -0.681 57.335 58.100 -0.140 0.000 1.273 24 Y CB 0.333 38.739 38.460 -0.090 0.000 1.138 24 Y HN -0.129 nan 8.280 nan 0.000 0.522 25 R N 0.190 120.697 120.500 0.012 0.000 3.516 25 R HA -0.191 4.150 4.340 0.002 0.000 0.271 25 R C -0.554 175.768 176.300 0.035 0.000 1.098 25 R CA 0.539 56.642 56.100 0.006 0.000 0.732 25 R CB -1.672 28.616 30.300 -0.021 0.000 1.152 25 R HN 0.337 nan 8.270 nan 0.000 0.455 26 A N -0.394 122.464 122.820 0.063 0.000 2.309 26 A HA 0.646 4.967 4.320 0.002 0.000 0.317 26 A C -0.454 177.145 177.584 0.025 0.000 1.134 26 A CA -0.679 51.385 52.037 0.045 0.000 0.866 26 A CB 0.760 19.791 19.000 0.051 0.000 1.329 26 A HN 0.315 nan 8.150 nan 0.000 0.477 27 E N -0.086 120.121 120.200 0.012 0.000 2.289 27 E HA 0.403 4.754 4.350 0.002 0.000 0.278 27 E C -1.182 175.418 176.600 -0.001 0.000 1.032 27 E CA -0.178 56.224 56.400 0.004 0.000 0.854 27 E CB 1.243 30.944 29.700 0.001 0.000 1.046 27 E HN 0.285 nan 8.360 nan 0.000 0.409 28 V N 5.604 125.516 119.914 -0.004 0.000 2.311 28 V HA 0.178 4.299 4.120 0.002 0.000 0.275 28 V C -0.308 175.776 176.094 -0.017 0.000 1.022 28 V CA -0.650 61.645 62.300 -0.009 0.000 0.830 28 V CB 0.479 32.300 31.823 -0.004 0.000 1.012 28 V HN 0.539 nan 8.190 nan 0.000 0.452 29 I N 4.950 125.518 120.570 -0.003 0.000 2.363 29 I HA 0.417 4.589 4.170 0.002 0.000 0.292 29 I C 0.924 177.064 176.117 0.039 0.000 1.075 29 I CA 0.553 61.860 61.300 0.013 0.000 1.333 29 I CB 1.027 39.039 38.000 0.020 0.000 1.415 29 I HN 0.647 nan 8.210 nan 0.000 0.502 30 A N 6.903 129.737 122.820 0.022 0.000 2.354 30 A HA 0.619 4.940 4.320 0.002 0.000 0.269 30 A C -0.778 176.928 177.584 0.203 0.000 1.109 30 A CA -0.214 51.859 52.037 0.060 0.000 0.800 30 A CB 0.208 19.131 19.000 -0.129 0.000 1.045 30 A HN 0.542 nan 8.150 nan 0.000 0.489 31 F N 1.888 121.890 119.950 0.088 0.000 2.539 31 F HA 0.581 5.109 4.527 0.002 0.000 0.328 31 F C -0.439 175.411 175.800 0.084 0.000 1.148 31 F CA -0.159 57.884 58.000 0.072 0.000 0.940 31 F CB 1.938 40.969 39.000 0.052 0.000 1.194 31 F HN 0.447 nan 8.300 nan 0.000 0.438 32 T N 5.454 119.636 114.554 -0.620 0.000 2.829 32 T HA 0.830 5.181 4.350 0.002 0.000 0.280 32 T C -0.818 173.350 174.700 -0.888 0.000 0.999 32 T CA -0.568 61.168 62.100 -0.607 0.000 0.983 32 T CB 1.445 70.174 68.868 -0.231 0.000 0.968 32 T HN 0.797 nan 8.240 nan 0.000 0.446 33 A N 2.164 124.534 122.820 -0.749 0.000 2.355 33 A HA 0.646 4.967 4.320 0.002 0.000 0.317 33 A C -0.782 176.610 177.584 -0.320 0.000 1.094 33 A CA -0.755 50.952 52.037 -0.550 0.000 0.764 33 A CB 1.008 19.706 19.000 -0.505 0.000 1.230 33 A HN 0.698 nan 8.150 nan 0.000 0.448 34 D N 2.448 122.711 120.400 -0.228 0.000 2.347 34 D HA 0.375 5.016 4.640 0.002 0.000 0.235 34 D C 0.414 176.615 176.300 -0.165 0.000 1.149 34 D CA -0.131 53.770 54.000 -0.164 0.000 0.850 34 D CB 0.419 41.157 40.800 -0.105 0.000 1.061 34 D HN 0.487 nan 8.370 nan 0.000 0.487 35 I N 0.693 121.143 120.570 -0.201 0.000 3.817 35 I HA 0.498 4.669 4.170 0.002 0.000 0.325 35 I C 0.793 176.830 176.117 -0.133 0.000 1.550 35 I CA -0.653 60.501 61.300 -0.244 0.000 1.100 35 I CB 0.442 38.094 38.000 -0.580 0.000 1.216 35 I HN 0.453 nan 8.210 nan 0.000 0.481 36 G N 2.141 110.898 108.800 -0.072 0.000 2.141 36 G HA2 -0.233 3.728 3.960 0.002 0.000 0.195 36 G HA3 -0.233 3.728 3.960 0.002 0.000 0.195 36 G C 0.257 175.140 174.900 -0.028 0.000 1.012 36 G CA 0.265 45.356 45.100 -0.015 0.000 0.696 36 G HN 0.524 nan 8.290 nan 0.000 0.508 37 Q N -0.142 119.619 119.800 -0.066 0.000 2.432 37 Q HA 0.438 4.779 4.340 0.002 0.000 0.205 37 Q C 1.771 177.744 176.000 -0.045 0.000 0.945 37 Q CA 1.083 56.847 55.803 -0.066 0.000 0.924 37 Q CB 0.342 29.021 28.738 -0.099 0.000 1.016 37 Q HN 1.815 nan 8.270 nan 0.000 0.503 38 G N 0.672 109.451 108.800 -0.034 0.000 2.368 38 G HA2 -0.229 3.732 3.960 0.002 0.000 0.290 38 G HA3 -0.229 3.732 3.960 0.002 0.000 0.290 38 G C -0.588 174.292 174.900 -0.033 0.000 1.098 38 G CA 0.208 45.295 45.100 -0.022 0.000 1.073 38 G HN 0.213 nan 8.290 nan 0.000 0.511 39 E N -1.108 119.066 120.200 -0.044 0.000 2.390 39 E HA 0.536 4.888 4.350 0.002 0.000 0.277 39 E C -0.638 175.933 176.600 -0.048 0.000 0.939 39 E CA -0.906 55.464 56.400 -0.050 0.000 0.769 39 E CB 1.223 30.879 29.700 -0.072 0.000 1.251 39 E HN 0.202 nan 8.360 nan 0.000 0.450 40 E N 2.472 122.648 120.200 -0.040 0.000 2.001 40 E HA 0.124 4.475 4.350 0.002 0.000 0.279 40 E C 0.662 177.237 176.600 -0.042 0.000 1.045 40 E CA -0.162 56.218 56.400 -0.033 0.000 0.833 40 E CB 0.538 30.226 29.700 -0.020 0.000 1.077 40 E HN 0.427 nan 8.360 nan 0.000 0.397 41 V N 2.362 122.243 119.914 -0.055 0.000 2.568 41 V HA -0.189 3.932 4.120 0.002 0.000 0.253 41 V C 1.437 177.510 176.094 -0.034 0.000 1.072 41 V CA 1.555 63.815 62.300 -0.068 0.000 1.084 41 V CB -0.366 31.397 31.823 -0.099 0.000 0.676 41 V HN 0.492 nan 8.190 nan 0.000 0.469 42 E N 0.695 120.884 120.200 -0.019 0.000 2.268 42 E HA -0.156 4.195 4.350 0.002 0.000 0.195 42 E C 2.179 178.786 176.600 0.011 0.000 0.995 42 E CA 1.429 57.829 56.400 0.001 0.000 0.836 42 E CB -0.094 29.607 29.700 0.002 0.000 0.763 42 E HN 0.829 nan 8.360 nan 0.000 0.491 43 E N 0.545 120.747 120.200 0.004 0.000 2.112 43 E HA -0.047 4.305 4.350 0.002 0.000 0.190 43 E C 1.988 178.610 176.600 0.036 0.000 0.979 43 E CA 0.785 57.193 56.400 0.013 0.000 0.814 43 E CB 0.026 29.726 29.700 -0.000 0.000 0.762 43 E HN 0.160 nan 8.360 nan 0.000 0.460 44 A N 1.485 124.322 122.820 0.027 0.000 1.929 44 A HA -0.118 4.203 4.320 0.002 0.000 0.216 44 A C 2.087 179.791 177.584 0.200 0.000 1.176 44 A CA 0.910 52.994 52.037 0.079 0.000 0.628 44 A CB -0.284 18.691 19.000 -0.042 0.000 0.816 44 A HN 0.027 nan 8.150 nan 0.000 0.444 45 R N 0.042 120.606 120.500 0.107 0.000 2.081 45 R HA -0.157 4.184 4.340 0.002 0.000 0.235 45 R C 1.951 178.293 176.300 0.069 0.000 1.131 45 R CA 1.824 57.980 56.100 0.093 0.000 0.960 45 R CB -0.219 30.110 30.300 0.048 0.000 0.856 45 R HN 0.702 nan 8.270 nan 0.000 0.436 46 E N 0.080 120.314 120.200 0.058 0.000 2.072 46 E HA -0.199 4.152 4.350 0.002 0.000 0.190 46 E C 1.954 178.583 176.600 0.048 0.000 0.982 46 E CA 0.950 57.374 56.400 0.040 0.000 0.803 46 E CB -0.052 29.666 29.700 0.031 0.000 0.755 46 E HN 0.260 nan 8.360 nan 0.000 0.453 47 K N 1.076 121.530 120.400 0.089 0.000 2.147 47 K HA -0.119 4.202 4.320 0.002 0.000 0.205 47 K C 2.116 178.764 176.600 0.080 0.000 1.049 47 K CA 1.013 57.365 56.287 0.110 0.000 0.936 47 K CB -0.052 32.548 32.500 0.166 0.000 0.722 47 K HN 0.075 nan 8.250 nan 0.000 0.446 48 A N 1.399 124.250 122.820 0.052 0.000 1.877 48 A HA -0.128 4.193 4.320 0.002 0.000 0.216 48 A C 2.079 179.558 177.584 -0.175 0.000 1.186 48 A CA 1.228 53.086 52.037 -0.299 0.000 0.620 48 A CB -0.624 18.164 19.000 -0.353 0.000 0.822 48 A HN 0.329 nan 8.150 nan 0.000 0.443 49 L N -1.208 119.973 121.223 -0.070 0.000 2.131 49 L HA -0.184 4.157 4.340 0.002 0.000 0.210 49 L C 2.857 179.707 176.870 -0.032 0.000 1.092 49 L CA 1.296 56.109 54.840 -0.044 0.000 0.759 49 L CB -0.350 41.700 42.059 -0.015 0.000 0.903 49 L HN 0.384 nan 8.230 nan 0.000 0.435 50 R N -1.084 119.404 120.500 -0.019 0.000 2.119 50 R HA -0.040 4.301 4.340 0.002 0.000 0.222 50 R C 1.980 178.276 176.300 -0.008 0.000 1.088 50 R CA 1.367 57.464 56.100 -0.005 0.000 0.984 50 R CB -0.238 30.069 30.300 0.012 0.000 0.884 50 R HN 0.248 nan 8.270 nan 0.000 0.447 51 T N -0.798 113.741 114.554 -0.025 0.000 3.113 51 T HA 0.055 4.407 4.350 0.002 0.000 0.263 51 T C 1.173 175.854 174.700 -0.032 0.000 1.143 51 T CA 1.119 63.207 62.100 -0.020 0.000 1.090 51 T CB 0.411 69.258 68.868 -0.034 0.000 0.922 51 T HN 0.605 nan 8.240 nan 0.000 0.521 52 G N 0.716 109.490 108.800 -0.045 0.000 2.260 52 G HA2 0.036 3.997 3.960 0.002 0.000 0.179 52 G HA3 0.036 3.997 3.960 0.002 0.000 0.179 52 G C 0.311 175.183 174.900 -0.047 0.000 1.002 52 G CA -0.289 44.792 45.100 -0.032 0.000 0.677 52 G HN 0.792 nan 8.290 nan 0.000 0.486 53 A N 0.876 123.643 122.820 -0.088 0.000 2.555 53 A HA 0.565 4.886 4.320 0.002 0.000 0.233 53 A C 1.789 179.347 177.584 -0.043 0.000 1.060 53 A CA 1.515 53.502 52.037 -0.083 0.000 0.759 53 A CB 0.336 19.255 19.000 -0.134 0.000 0.995 53 A HN 1.692 nan 8.150 nan 0.000 0.506 54 S N 0.596 116.279 115.700 -0.027 0.000 2.501 54 S HA 0.162 4.633 4.470 0.002 0.000 0.220 54 S C 0.502 175.097 174.600 -0.008 0.000 0.997 54 S CA 0.895 59.087 58.200 -0.013 0.000 0.919 54 S CB -0.112 63.083 63.200 -0.007 0.000 0.778 54 S HN 0.853 nan 8.310 nan 0.000 0.523 55 K N -0.295 120.100 120.400 -0.008 0.000 2.562 55 K HA 0.615 4.936 4.320 0.002 0.000 0.267 55 K C -2.301 174.306 176.600 0.011 0.000 0.938 55 K CA -0.445 55.845 56.287 0.006 0.000 0.840 55 K CB 1.787 34.297 32.500 0.015 0.000 1.390 55 K HN 0.162 nan 8.250 nan 0.000 0.428 56 A N 4.534 127.370 122.820 0.028 0.000 2.402 56 A HA 0.612 4.933 4.320 0.002 0.000 0.291 56 A C -1.183 176.452 177.584 0.084 0.000 1.051 56 A CA -0.741 51.324 52.037 0.048 0.000 0.716 56 A CB 0.543 19.553 19.000 0.017 0.000 1.223 56 A HN 0.594 nan 8.150 nan 0.000 0.425 57 I N 1.595 122.253 120.570 0.147 0.000 2.460 57 I HA 0.689 4.860 4.170 0.002 0.000 0.298 57 I C 0.424 176.634 176.117 0.156 0.000 0.989 57 I CA -0.631 60.783 61.300 0.190 0.000 1.173 57 I CB 2.177 40.360 38.000 0.305 0.000 1.338 57 I HN 0.720 nan 8.210 nan 0.000 0.456 58 A N 7.478 130.355 122.820 0.095 0.000 2.385 58 A HA 0.788 5.109 4.320 0.002 0.000 0.290 58 A C -0.987 176.612 177.584 0.024 0.000 1.094 58 A CA -0.410 51.620 52.037 -0.011 0.000 0.729 58 A CB 0.870 19.858 19.000 -0.021 0.000 1.194 58 A HN 0.644 nan 8.150 nan 0.000 0.442 59 L N 1.389 122.612 121.223 -0.000 0.000 2.333 59 L HA 0.504 4.845 4.340 0.002 0.000 0.269 59 L C -0.619 176.228 176.870 -0.040 0.000 1.010 59 L CA -1.028 53.835 54.840 0.040 0.000 0.818 59 L CB 2.035 44.181 42.059 0.146 0.000 1.306 59 L HN 0.669 nan 8.230 nan 0.000 0.430 60 D N 2.579 122.971 120.400 -0.013 0.000 2.380 60 D HA 0.279 4.921 4.640 0.002 0.000 0.230 60 D C 0.029 176.317 176.300 -0.021 0.000 1.154 60 D CA -0.034 53.951 54.000 -0.026 0.000 0.859 60 D CB 1.115 41.914 40.800 -0.003 0.000 1.045 60 D HN 0.400 nan 8.370 nan 0.000 0.495 61 L N 3.594 124.784 121.223 -0.055 0.000 3.014 61 L HA 0.167 4.508 4.340 0.002 0.000 0.263 61 L C 1.769 178.651 176.870 0.020 0.000 1.207 61 L CA -0.324 54.494 54.840 -0.036 0.000 1.017 61 L CB 0.306 42.286 42.059 -0.130 0.000 1.360 61 L HN 0.109 nan 8.230 nan 0.000 0.560 62 K N 0.669 121.083 120.400 0.024 0.000 2.020 62 K HA -0.179 4.142 4.320 0.002 0.000 0.212 62 K C 1.988 178.635 176.600 0.078 0.000 1.050 62 K CA 1.454 57.787 56.287 0.076 0.000 0.929 62 K CB 0.017 32.542 32.500 0.042 0.000 0.714 62 K HN 0.155 nan 8.250 nan 0.000 0.443 63 E N 0.467 120.690 120.200 0.039 0.000 2.051 63 E HA -0.240 4.112 4.350 0.002 0.000 0.192 63 E C 2.121 178.741 176.600 0.033 0.000 0.991 63 E CA 1.171 57.575 56.400 0.007 0.000 0.799 63 E CB -0.154 29.556 29.700 0.016 0.000 0.748 63 E HN 0.477 nan 8.360 nan 0.000 0.449 64 E N 0.045 120.309 120.200 0.107 0.000 2.051 64 E HA -0.200 4.151 4.350 0.002 0.000 0.192 64 E C 2.033 178.801 176.600 0.280 0.000 0.991 64 E CA 0.790 57.311 56.400 0.201 0.000 0.799 64 E CB -0.244 29.606 29.700 0.250 0.000 0.748 64 E HN 0.112 nan 8.360 nan 0.000 0.449 65 F N 1.414 121.361 119.950 -0.004 0.000 2.025 65 F HA -0.258 4.271 4.527 0.002 0.000 0.297 65 F C 2.085 177.885 175.800 -0.000 0.000 1.132 65 F CA 1.784 59.728 58.000 -0.093 0.000 1.191 65 F CB -0.916 37.980 39.000 -0.172 0.000 0.963 65 F HN -0.077 nan 8.300 nan 0.000 0.481 66 V N 1.392 121.121 119.914 -0.309 0.000 2.295 66 V HA -0.283 3.838 4.120 0.002 0.000 0.246 66 V C 2.708 178.431 176.094 -0.618 0.000 1.049 66 V CA 2.321 64.263 62.300 -0.597 0.000 1.024 66 V CB -0.906 30.574 31.823 -0.571 0.000 0.648 66 V HN 0.356 nan 8.190 nan 0.000 0.447 67 R N 0.215 120.483 120.500 -0.387 0.000 2.070 67 R HA -0.166 4.175 4.340 0.002 0.000 0.233 67 R C 1.744 178.037 176.300 -0.011 0.000 1.137 67 R CA 2.119 58.071 56.100 -0.247 0.000 0.945 67 R CB -0.299 29.954 30.300 -0.079 0.000 0.845 67 R HN 0.495 nan 8.270 nan 0.000 0.430 68 D N -1.269 119.199 120.400 0.113 0.000 2.339 68 D HA 0.025 4.666 4.640 0.002 0.000 0.217 68 D C 0.659 176.841 176.300 -0.196 0.000 1.050 68 D CA 0.614 54.651 54.000 0.060 0.000 0.856 68 D CB 0.317 41.188 40.800 0.118 0.000 0.922 68 D HN 0.195 nan 8.370 nan 0.000 0.518 69 F N -0.898 119.012 119.950 -0.068 0.000 2.268 69 F HA 0.065 4.593 4.527 0.002 0.000 0.262 69 F C 2.189 177.817 175.800 -0.287 0.000 0.910 69 F CA -0.116 57.723 58.000 -0.269 0.000 1.142 69 F CB -0.568 38.208 39.000 -0.374 0.000 1.229 69 F HN -0.271 nan 8.300 nan 0.000 0.781 70 V N 0.824 120.605 119.914 -0.221 0.000 2.255 70 V HA -0.287 3.834 4.120 0.002 0.000 0.247 70 V C 2.265 178.435 176.094 0.127 0.000 1.051 70 V CA 1.871 64.046 62.300 -0.207 0.000 1.018 70 V CB -0.664 30.900 31.823 -0.432 0.000 0.641 70 V HN 0.160 nan 8.190 nan 0.000 0.445 71 F N 0.131 120.033 119.950 -0.081 0.000 2.075 71 F HA -0.023 4.505 4.527 0.002 0.000 0.297 71 F C 0.247 176.062 175.800 0.025 0.000 1.113 71 F CA 1.008 58.995 58.000 -0.022 0.000 1.218 71 F CB -2.612 36.383 39.000 -0.009 0.000 0.984 71 F HN 0.266 nan 8.300 nan 0.000 0.472 72 P HA -0.223 nan 4.420 nan 0.000 0.215 72 P C 2.151 179.600 177.300 0.249 0.000 1.153 72 P CA 1.736 64.987 63.100 0.252 0.000 0.853 72 P CB -0.231 31.672 31.700 0.338 0.000 0.788 73 M N -1.880 117.916 119.600 0.327 0.000 2.175 73 M HA -0.137 4.345 4.480 0.002 0.000 0.264 73 M C 1.881 178.202 176.300 0.035 0.000 1.063 73 M CA 1.928 57.422 55.300 0.323 0.000 1.119 73 M CB -0.412 32.350 32.600 0.270 0.000 1.377 73 M HN -0.144 nan 8.290 nan 0.000 0.415 74 M N -0.319 119.295 119.600 0.023 0.000 2.175 74 M HA -0.148 4.333 4.480 0.002 0.000 0.264 74 M C 2.010 178.221 176.300 -0.148 0.000 1.063 74 M CA 1.579 56.851 55.300 -0.046 0.000 1.119 74 M CB -0.373 32.225 32.600 -0.004 0.000 1.377 74 M HN 0.262 nan 8.290 nan 0.000 0.415 75 R N 0.300 120.713 120.500 -0.145 0.000 2.159 75 R HA -0.082 4.259 4.340 0.002 0.000 0.237 75 R C 2.109 178.201 176.300 -0.346 0.000 1.131 75 R CA 1.334 57.323 56.100 -0.186 0.000 0.982 75 R CB -0.510 29.728 30.300 -0.103 0.000 0.868 75 R HN 0.359 nan 8.270 nan 0.000 0.453 76 A N 0.341 122.787 122.820 -0.623 0.000 2.169 76 A HA 0.183 4.504 4.320 0.002 0.000 0.212 76 A C 1.462 178.504 177.584 -0.903 0.000 1.153 76 A CA 0.686 51.896 52.037 -1.379 0.000 0.756 76 A CB -0.153 17.434 19.000 -2.355 0.000 0.813 76 A HN 0.414 nan 8.150 nan 0.000 0.471 77 G N -1.161 107.363 108.800 -0.460 0.000 2.246 77 G HA2 0.080 4.042 3.960 0.002 0.000 0.273 77 G HA3 0.080 4.042 3.960 0.002 0.000 0.273 77 G C 0.326 175.145 174.900 -0.134 0.000 1.055 77 G CA 0.380 45.339 45.100 -0.236 0.000 0.851 77 G HN 1.573 nan 8.290 nan 0.000 0.500 78 A N -0.550 122.177 122.820 -0.156 0.000 2.492 78 A HA 0.638 4.959 4.320 0.002 0.000 0.254 78 A C 0.339 177.912 177.584 -0.018 0.000 1.091 78 A CA 0.544 52.568 52.037 -0.022 0.000 0.768 78 A CB 0.909 20.001 19.000 0.153 0.000 1.028 78 A HN 1.366 nan 8.150 nan 0.000 0.498 79 V N 3.705 123.605 119.914 -0.024 0.000 2.655 79 V HA 0.180 4.301 4.120 0.002 0.000 0.301 79 V C -1.108 174.970 176.094 -0.027 0.000 1.082 79 V CA -0.515 61.733 62.300 -0.086 0.000 0.899 79 V CB 1.468 33.189 31.823 -0.170 0.000 1.014 79 V HN 0.821 nan 8.190 nan 0.000 0.429 80 Y N 3.736 123.953 120.300 -0.138 0.000 2.336 80 Y HA 0.338 4.889 4.550 0.002 0.000 0.335 80 Y C 1.171 177.012 175.900 -0.098 0.000 1.046 80 Y CA -0.220 57.806 58.100 -0.124 0.000 1.198 80 Y CB 0.585 38.978 38.460 -0.113 0.000 1.182 80 Y HN 0.875 nan 8.280 nan 0.000 0.502 81 E N 4.302 124.136 120.200 -0.611 0.000 2.199 81 E HA -0.326 4.025 4.350 0.002 0.000 0.208 81 E C 1.160 177.610 176.600 -0.249 0.000 1.310 81 E CA 0.650 56.771 56.400 -0.464 0.000 0.709 81 E CB -1.527 27.838 29.700 -0.558 0.000 1.127 81 E HN 1.195 nan 8.360 nan 0.000 0.354 82 G N -0.832 107.776 108.800 -0.319 0.000 2.458 82 G HA2 -0.414 3.547 3.960 0.002 0.000 0.237 82 G HA3 -0.414 3.547 3.960 0.002 0.000 0.237 82 G C 0.550 174.974 174.900 -0.793 0.000 1.113 82 G CA 0.733 45.475 45.100 -0.596 0.000 0.655 82 G HN 0.424 nan 8.290 nan 0.000 0.513 83 Y N -1.855 118.416 120.300 -0.048 0.000 2.515 83 Y HA 0.454 5.005 4.550 0.002 0.000 0.267 83 Y C 0.651 176.559 175.900 0.015 0.000 1.058 83 Y CA -0.669 57.410 58.100 -0.035 0.000 1.231 83 Y CB 0.320 38.792 38.460 0.020 0.000 1.350 83 Y HN 0.253 nan 8.280 nan 0.000 0.554 84 Y N 2.635 122.947 120.300 0.020 0.000 2.436 84 Y HA 0.308 4.860 4.550 0.002 0.000 0.343 84 Y C 0.487 176.315 175.900 -0.121 0.000 1.008 84 Y CA -1.183 56.855 58.100 -0.103 0.000 1.241 84 Y CB 0.549 38.942 38.460 -0.111 0.000 1.153 84 Y HN 0.120 nan 8.280 nan 0.000 0.521 85 L N 7.393 128.331 121.223 -0.474 0.000 2.645 85 L HA 0.061 4.402 4.340 0.002 0.000 0.234 85 L C 0.468 176.878 176.870 -0.767 0.000 1.165 85 L CA 0.053 54.597 54.840 -0.494 0.000 0.944 85 L CB -0.484 41.421 42.059 -0.257 0.000 1.149 85 L HN 0.795 nan 8.230 nan 0.000 0.446 86 L N -0.438 119.796 121.223 -1.648 0.000 3.737 86 L HA -0.281 4.060 4.340 0.002 0.000 0.418 86 L C 1.788 178.231 176.870 -0.712 0.000 1.216 86 L CA 0.202 54.272 54.840 -1.284 0.000 0.915 86 L CB -2.030 39.701 42.059 -0.547 0.000 1.834 86 L HN 0.423 nan 8.230 nan 0.000 0.943 87 G N -0.756 107.537 108.800 -0.845 0.000 2.469 87 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 87 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 87 G C 1.275 175.916 174.900 -0.432 0.000 1.150 87 G CA 1.535 46.041 45.100 -0.990 0.000 0.763 87 G HN 0.458 nan 8.290 nan 0.000 0.561 88 T N 0.771 115.281 114.554 -0.074 0.000 2.937 88 T HA 0.011 4.363 4.350 0.002 0.000 0.260 88 T C 2.852 177.517 174.700 -0.059 0.000 1.051 88 T CA 1.136 63.298 62.100 0.104 0.000 1.141 88 T CB -0.128 68.876 68.868 0.228 0.000 0.879 88 T HN 0.248 nan 8.240 nan 0.000 0.459 89 S N 2.291 117.950 115.700 -0.069 0.000 2.359 89 S HA -0.110 4.361 4.470 0.002 0.000 0.224 89 S C 2.024 176.512 174.600 -0.186 0.000 1.035 89 S CA 1.445 59.555 58.200 -0.151 0.000 1.018 89 S CB -0.456 62.666 63.200 -0.129 0.000 0.876 89 S HN 0.619 nan 8.310 nan 0.000 0.448 90 I N 1.246 121.711 120.570 -0.175 0.000 3.001 90 I HA 0.149 4.320 4.170 0.002 0.000 0.268 90 I C 2.069 178.123 176.117 -0.104 0.000 1.267 90 I CA 0.451 61.621 61.300 -0.216 0.000 1.472 90 I CB -0.959 36.906 38.000 -0.225 0.000 1.089 90 I HN 0.148 nan 8.210 nan 0.000 0.468 91 A N 1.492 124.267 122.820 -0.075 0.000 1.872 91 A HA -0.048 4.273 4.320 0.002 0.000 0.214 91 A C 2.353 179.721 177.584 -0.361 0.000 1.187 91 A CA 0.816 52.688 52.037 -0.275 0.000 0.614 91 A CB -0.366 18.401 19.000 -0.388 0.000 0.826 91 A HN 0.235 nan 8.150 nan 0.000 0.442 92 R N 0.033 120.316 120.500 -0.360 0.000 2.113 92 R HA -0.146 4.195 4.340 0.002 0.000 0.244 92 R C -0.380 175.769 176.300 -0.252 0.000 1.142 92 R CA 1.959 57.772 56.100 -0.479 0.000 0.953 92 R CB -2.519 27.355 30.300 -0.709 0.000 0.860 92 R HN 0.386 nan 8.270 nan 0.000 0.438 93 P HA -0.145 nan 4.420 nan 0.000 0.216 93 P C 1.711 179.158 177.300 0.244 0.000 1.153 93 P CA 0.877 64.066 63.100 0.148 0.000 0.858 93 P CB -0.129 31.623 31.700 0.087 0.000 0.789 94 L N -0.855 120.254 121.223 -0.190 0.000 2.012 94 L HA -0.190 4.151 4.340 0.002 0.000 0.210 94 L C 2.189 179.118 176.870 0.098 0.000 1.073 94 L CA 2.028 56.672 54.840 -0.326 0.000 0.748 94 L CB -0.743 40.740 42.059 -0.961 0.000 0.891 94 L HN -0.047 nan 8.230 nan 0.000 0.431 95 I N -0.069 120.535 120.570 0.057 0.000 2.252 95 I HA -0.253 3.919 4.170 0.002 0.000 0.245 95 I C 2.796 179.104 176.117 0.318 0.000 1.102 95 I CA 1.141 62.594 61.300 0.255 0.000 1.385 95 I CB -0.499 37.661 38.000 0.266 0.000 1.064 95 I HN 0.269 nan 8.210 nan 0.000 0.414 96 A N 0.799 123.800 122.820 0.302 0.000 1.933 96 A HA -0.260 4.062 4.320 0.002 0.000 0.218 96 A C 2.394 180.065 177.584 0.145 0.000 1.175 96 A CA 1.900 54.095 52.037 0.264 0.000 0.628 96 A CB -0.554 18.611 19.000 0.276 0.000 0.814 96 A HN 0.393 nan 8.150 nan 0.000 0.444 97 K N -1.181 119.325 120.400 0.175 0.000 2.063 97 K HA -0.257 4.064 4.320 0.002 0.000 0.208 97 K C 1.832 178.385 176.600 -0.078 0.000 1.048 97 K CA 1.996 58.316 56.287 0.056 0.000 0.928 97 K CB -0.303 32.309 32.500 0.187 0.000 0.713 97 K HN 0.627 nan 8.250 nan 0.000 0.442 98 H N 0.217 119.259 119.070 -0.047 0.000 2.395 98 H HA 0.038 4.595 4.556 0.002 0.000 0.299 98 H C 1.896 176.988 175.328 -0.392 0.000 1.070 98 H CA 1.450 57.345 56.048 -0.254 0.000 1.356 98 H CB 0.061 29.599 29.762 -0.373 0.000 1.401 98 H HN 0.088 nan 8.280 nan 0.000 0.524 99 L N -0.463 120.671 121.223 -0.148 0.000 2.042 99 L HA -0.176 4.165 4.340 0.002 0.000 0.210 99 L C 2.140 178.938 176.870 -0.120 0.000 1.076 99 L CA 0.899 55.658 54.840 -0.136 0.000 0.749 99 L CB -0.378 41.676 42.059 -0.007 0.000 0.893 99 L HN 0.187 nan 8.230 nan 0.000 0.432 100 V N -0.343 119.515 119.914 -0.092 0.000 2.453 100 V HA -0.227 3.895 4.120 0.002 0.000 0.247 100 V C 2.647 178.677 176.094 -0.105 0.000 1.048 100 V CA 1.542 63.790 62.300 -0.087 0.000 1.049 100 V CB -0.628 31.151 31.823 -0.074 0.000 0.672 100 V HN 0.448 nan 8.190 nan 0.000 0.457 101 R N 0.086 120.498 120.500 -0.147 0.000 2.075 101 R HA -0.087 4.254 4.340 0.002 0.000 0.232 101 R C 2.267 178.491 176.300 -0.126 0.000 1.126 101 R CA 1.617 57.629 56.100 -0.148 0.000 0.963 101 R CB -0.241 29.928 30.300 -0.217 0.000 0.858 101 R HN 0.444 nan 8.270 nan 0.000 0.435 102 I N 0.925 121.399 120.570 -0.160 0.000 2.179 102 I HA -0.242 3.929 4.170 0.002 0.000 0.242 102 I C 2.631 178.699 176.117 -0.082 0.000 1.088 102 I CA 1.340 62.562 61.300 -0.130 0.000 1.357 102 I CB -0.445 37.438 38.000 -0.195 0.000 1.051 102 I HN 0.266 nan 8.210 nan 0.000 0.409 103 A N 0.183 122.955 122.820 -0.080 0.000 1.908 103 A HA -0.289 4.032 4.320 0.002 0.000 0.218 103 A C 2.297 179.855 177.584 -0.044 0.000 1.181 103 A CA 2.045 54.050 52.037 -0.054 0.000 0.627 103 A CB -0.703 18.265 19.000 -0.054 0.000 0.818 103 A HN 0.500 nan 8.150 nan 0.000 0.445 104 E N -0.405 119.765 120.200 -0.050 0.000 2.058 104 E HA -0.237 4.114 4.350 0.002 0.000 0.194 104 E C 1.944 178.524 176.600 -0.032 0.000 0.997 104 E CA 1.557 57.933 56.400 -0.039 0.000 0.801 104 E CB -0.100 29.571 29.700 -0.048 0.000 0.746 104 E HN 0.770 nan 8.360 nan 0.000 0.450 105 E N -0.250 119.927 120.200 -0.038 0.000 2.152 105 E HA -0.121 4.230 4.350 0.002 0.000 0.192 105 E C 1.775 178.363 176.600 -0.019 0.000 0.983 105 E CA 0.667 57.051 56.400 -0.027 0.000 0.818 105 E CB 0.196 29.878 29.700 -0.029 0.000 0.758 105 E HN 0.142 nan 8.360 nan 0.000 0.467 106 E N -0.417 119.770 120.200 -0.022 0.000 2.478 106 E HA 0.029 4.380 4.350 0.002 0.000 0.194 106 E C 0.843 177.435 176.600 -0.012 0.000 1.045 106 E CA 0.580 56.971 56.400 -0.014 0.000 0.868 106 E CB 0.598 30.289 29.700 -0.015 0.000 0.885 106 E HN 0.320 nan 8.360 nan 0.000 0.505 107 G N 1.376 110.167 108.800 -0.015 0.000 2.256 107 G HA2 -0.234 3.727 3.960 0.002 0.000 0.272 107 G HA3 -0.234 3.727 3.960 0.002 0.000 0.272 107 G C 0.220 175.113 174.900 -0.012 0.000 1.076 107 G CA 0.324 45.417 45.100 -0.011 0.000 0.882 107 G HN 0.452 nan 8.290 nan 0.000 0.497 108 A N -0.361 122.448 122.820 -0.019 0.000 2.312 108 A HA 0.782 5.103 4.320 0.002 0.000 0.326 108 A C 1.061 178.631 177.584 -0.023 0.000 1.172 108 A CA 0.397 52.420 52.037 -0.022 0.000 0.821 108 A CB 0.697 19.680 19.000 -0.030 0.000 1.166 108 A HN 0.886 nan 8.150 nan 0.000 0.493 109 E N 1.682 121.870 120.200 -0.021 0.000 2.400 109 E HA 0.393 4.744 4.350 0.002 0.000 0.195 109 E C 0.538 177.122 176.600 -0.027 0.000 1.012 109 E CA 0.734 57.125 56.400 -0.015 0.000 0.875 109 E CB 0.219 29.916 29.700 -0.004 0.000 0.859 109 E HN 0.653 nan 8.360 nan 0.000 0.498 110 A N 1.459 124.248 122.820 -0.053 0.000 2.469 110 A HA 0.696 5.017 4.320 0.002 0.000 0.299 110 A C -0.649 176.882 177.584 -0.088 0.000 1.098 110 A CA -1.045 50.943 52.037 -0.080 0.000 0.737 110 A CB 1.131 20.051 19.000 -0.133 0.000 1.312 110 A HN 0.366 nan 8.150 nan 0.000 0.414 111 I N -2.235 118.274 120.570 -0.102 0.000 2.828 111 I HA 0.953 5.125 4.170 0.002 0.000 0.302 111 I C -0.296 175.739 176.117 -0.137 0.000 1.101 111 I CA -1.057 60.185 61.300 -0.096 0.000 1.031 111 I CB 2.296 40.248 38.000 -0.079 0.000 1.231 111 I HN 0.867 nan 8.210 nan 0.000 0.427 112 A N 2.413 125.151 122.820 -0.137 0.000 2.515 112 A HA 0.938 5.259 4.320 0.002 0.000 0.296 112 A C -1.373 176.073 177.584 -0.230 0.000 1.094 112 A CA -0.481 51.426 52.037 -0.217 0.000 0.718 112 A CB 1.299 20.204 19.000 -0.159 0.000 1.307 112 A HN 1.113 nan 8.150 nan 0.000 0.408 113 H N -1.955 116.946 119.070 -0.281 0.000 2.980 113 H HA 0.677 5.234 4.556 0.002 0.000 0.367 113 H C 0.169 175.373 175.328 -0.207 0.000 1.206 113 H CA -0.348 55.433 56.048 -0.446 0.000 1.126 113 H CB 1.394 30.526 29.762 -1.050 0.000 1.838 113 H HN 0.726 nan 8.280 nan 0.000 0.552 114 G N 0.088 108.953 108.800 0.108 0.000 3.609 114 G HA2 0.484 4.445 3.960 0.002 0.000 0.280 114 G HA3 0.484 4.445 3.960 0.002 0.000 0.280 114 G C -0.016 175.014 174.900 0.216 0.000 1.155 114 G CA 0.044 45.300 45.100 0.261 0.000 0.876 114 G HN 0.870 nan 8.290 nan 0.000 0.535 115 A N 0.917 123.939 122.820 0.336 0.000 2.354 115 A HA 0.648 4.969 4.320 0.002 0.000 0.269 115 A C 1.013 178.524 177.584 -0.121 0.000 1.109 115 A CA 0.099 52.163 52.037 0.046 0.000 0.800 115 A CB 0.320 19.363 19.000 0.070 0.000 1.045 115 A HN 0.527 nan 8.150 nan 0.000 0.489 116 T N -0.168 114.121 114.554 -0.441 0.000 2.726 116 T HA 0.386 4.738 4.350 0.002 0.000 0.294 116 T C 1.295 175.942 174.700 -0.089 0.000 1.013 116 T CA 0.182 62.040 62.100 -0.404 0.000 0.996 116 T CB 0.790 69.328 68.868 -0.550 0.000 1.016 116 T HN 0.951 nan 8.240 nan 0.000 0.529 117 G N -0.540 108.253 108.800 -0.012 0.000 2.712 117 G HA2 0.026 3.987 3.960 0.002 0.000 0.212 117 G HA3 0.026 3.987 3.960 0.002 0.000 0.212 117 G C 1.209 176.108 174.900 -0.002 0.000 1.142 117 G CA -0.202 44.909 45.100 0.018 0.000 0.789 117 G HN 0.762 nan 8.290 nan 0.000 0.535 118 K N 0.251 120.636 120.400 -0.025 0.000 2.374 118 K HA 0.228 4.549 4.320 0.002 0.000 0.196 118 K C 1.207 177.793 176.600 -0.025 0.000 1.023 118 K CA 0.041 56.318 56.287 -0.017 0.000 1.103 118 K CB 1.060 33.553 32.500 -0.012 0.000 0.848 118 K HN 0.216 nan 8.250 nan 0.000 0.528 119 G N 0.188 108.959 108.800 -0.048 0.000 2.820 119 G HA2 0.101 4.062 3.960 0.002 0.000 0.291 119 G HA3 0.101 4.062 3.960 0.002 0.000 0.291 119 G C 0.097 174.969 174.900 -0.047 0.000 1.323 119 G CA -0.564 44.506 45.100 -0.050 0.000 1.055 119 G HN -0.079 nan 8.290 nan 0.000 0.520 120 N N -0.228 118.423 118.700 -0.082 0.000 2.333 120 N HA -0.069 4.673 4.740 0.002 0.000 0.178 120 N C 1.288 176.704 175.510 -0.158 0.000 1.018 120 N CA 0.483 53.464 53.050 -0.115 0.000 0.882 120 N CB 0.183 38.492 38.487 -0.297 0.000 0.984 120 N HN 0.415 nan 8.380 nan 0.000 0.434 121 D N 1.963 122.251 120.400 -0.187 0.000 2.158 121 D HA -0.191 4.450 4.640 0.002 0.000 0.197 121 D C 2.146 178.319 176.300 -0.211 0.000 0.995 121 D CA 0.965 54.806 54.000 -0.266 0.000 0.846 121 D CB -0.113 40.560 40.800 -0.212 0.000 0.941 121 D HN 0.572 nan 8.370 nan 0.000 0.456 122 Q N 0.460 120.194 119.800 -0.111 0.000 2.061 122 Q HA -0.118 4.223 4.340 0.002 0.000 0.204 122 Q C 2.213 178.197 176.000 -0.026 0.000 0.984 122 Q CA 1.419 57.169 55.803 -0.089 0.000 0.846 122 Q CB -0.559 28.218 28.738 0.066 0.000 0.902 122 Q HN 0.141 nan 8.270 nan 0.000 0.421 123 V N 1.396 121.296 119.914 -0.024 0.000 2.343 123 V HA -0.228 3.894 4.120 0.002 0.000 0.247 123 V C 2.486 178.540 176.094 -0.066 0.000 1.051 123 V CA 2.166 64.466 62.300 -0.000 0.000 1.036 123 V CB -0.700 31.161 31.823 0.064 0.000 0.654 123 V HN 0.332 nan 8.190 nan 0.000 0.451 124 R N -0.699 119.709 120.500 -0.153 0.000 2.073 124 R HA -0.106 4.236 4.340 0.002 0.000 0.234 124 R C 2.309 178.509 176.300 -0.168 0.000 1.134 124 R CA 1.891 57.861 56.100 -0.216 0.000 0.952 124 R CB -0.554 29.541 30.300 -0.343 0.000 0.850 124 R HN 0.434 nan 8.270 nan 0.000 0.433 125 F N 1.261 121.109 119.950 -0.170 0.000 2.046 125 F HA -0.232 4.296 4.527 0.002 0.000 0.297 125 F C 2.496 178.233 175.800 -0.105 0.000 1.123 125 F CA 1.478 59.385 58.000 -0.155 0.000 1.199 125 F CB -0.126 38.675 39.000 -0.331 0.000 0.972 125 F HN 0.093 nan 8.300 nan 0.000 0.474 126 E N 0.294 120.552 120.200 0.097 0.000 2.047 126 E HA -0.199 4.152 4.350 0.002 0.000 0.191 126 E C 2.285 178.876 176.600 -0.016 0.000 0.987 126 E CA 1.167 57.539 56.400 -0.046 0.000 0.799 126 E CB -0.353 29.375 29.700 0.046 0.000 0.752 126 E HN 0.412 nan 8.360 nan 0.000 0.449 127 L N 0.796 122.055 121.223 0.060 0.000 2.079 127 L HA -0.204 4.138 4.340 0.002 0.000 0.210 127 L C 2.922 179.870 176.870 0.129 0.000 1.081 127 L CA 1.655 56.547 54.840 0.086 0.000 0.752 127 L CB -0.647 41.339 42.059 -0.121 0.000 0.896 127 L HN 0.312 nan 8.230 nan 0.000 0.433 128 T N -1.638 112.995 114.554 0.133 0.000 2.942 128 T HA -0.017 4.335 4.350 0.002 0.000 0.265 128 T C 1.873 176.638 174.700 0.110 0.000 1.062 128 T CA 0.916 63.159 62.100 0.238 0.000 1.139 128 T CB 0.065 69.191 68.868 0.429 0.000 0.883 128 T HN 0.312 nan 8.240 nan 0.000 0.468 129 A N 0.384 123.216 122.820 0.020 0.000 1.858 129 A HA 0.030 4.351 4.320 0.002 0.000 0.216 129 A C 2.132 179.681 177.584 -0.059 0.000 1.190 129 A CA 1.573 53.561 52.037 -0.081 0.000 0.617 129 A CB -1.332 17.539 19.000 -0.215 0.000 0.827 129 A HN 0.714 nan 8.150 nan 0.000 0.443 130 Y N -0.294 120.045 120.300 0.065 0.000 2.274 130 Y HA -0.099 4.452 4.550 0.002 0.000 0.290 130 Y C 2.866 178.795 175.900 0.049 0.000 1.145 130 Y CA 0.505 58.637 58.100 0.052 0.000 1.203 130 Y CB -0.178 38.318 38.460 0.059 0.000 0.984 130 Y HN 0.372 nan 8.280 nan 0.000 0.533 131 A N -0.005 122.940 122.820 0.208 0.000 1.969 131 A HA -0.097 4.224 4.320 0.002 0.000 0.218 131 A C 2.079 179.700 177.584 0.062 0.000 1.169 131 A CA 1.253 53.381 52.037 0.151 0.000 0.635 131 A CB -0.725 18.391 19.000 0.194 0.000 0.810 131 A HN 0.473 nan 8.150 nan 0.000 0.445 132 L N -1.885 119.337 121.223 -0.001 0.000 2.202 132 L HA 0.136 4.477 4.340 0.002 0.000 0.205 132 L C 1.248 178.104 176.870 -0.024 0.000 1.083 132 L CA 0.781 55.575 54.840 -0.076 0.000 0.790 132 L CB 0.011 41.966 42.059 -0.173 0.000 0.942 132 L HN 0.192 nan 8.230 nan 0.000 0.452 133 K N 0.655 121.064 120.400 0.014 0.000 2.675 133 K HA 0.213 4.534 4.320 0.002 0.000 0.224 133 K C -2.022 174.637 176.600 0.099 0.000 1.003 133 K CA -1.561 54.745 56.287 0.032 0.000 1.034 133 K CB 1.864 34.367 32.500 0.005 0.000 1.218 133 K HN -0.237 nan 8.250 nan 0.000 0.507 134 P HA -0.185 nan 4.420 nan 0.000 0.217 134 P C 0.353 177.735 177.300 0.137 0.000 1.148 134 P CA 1.387 64.567 63.100 0.133 0.000 0.828 134 P CB 0.245 31.989 31.700 0.074 0.000 0.783 135 D N -1.518 118.941 120.400 0.098 0.000 2.340 135 D HA 0.037 4.678 4.640 0.002 0.000 0.217 135 D C 0.729 177.091 176.300 0.102 0.000 1.081 135 D CA -0.763 53.288 54.000 0.085 0.000 0.842 135 D CB -0.934 39.895 40.800 0.048 0.000 0.934 135 D HN 0.102 nan 8.370 nan 0.000 0.511 136 I N 0.686 121.331 120.570 0.125 0.000 2.692 136 I HA 0.156 4.328 4.170 0.002 0.000 0.284 136 I C 0.036 176.231 176.117 0.131 0.000 1.159 136 I CA -0.248 61.101 61.300 0.082 0.000 1.423 136 I CB 0.516 38.529 38.000 0.022 0.000 1.380 136 I HN -0.262 nan 8.210 nan 0.000 0.580 137 K N 4.879 125.316 120.400 0.062 0.000 2.130 137 K HA 0.645 4.967 4.320 0.002 0.000 0.268 137 K C -1.375 175.221 176.600 -0.006 0.000 0.983 137 K CA -0.408 55.921 56.287 0.071 0.000 0.893 137 K CB 1.558 34.076 32.500 0.030 0.000 1.066 137 K HN 0.382 nan 8.250 nan 0.000 0.450 138 V N 4.876 124.796 119.914 0.010 0.000 2.487 138 V HA 0.466 4.587 4.120 0.002 0.000 0.298 138 V C -0.430 175.617 176.094 -0.080 0.000 1.028 138 V CA -0.790 61.466 62.300 -0.075 0.000 0.860 138 V CB 1.348 33.099 31.823 -0.119 0.000 0.991 138 V HN 0.618 nan 8.190 nan 0.000 0.427 139 I N 3.843 124.311 120.570 -0.171 0.000 2.354 139 I HA 0.688 4.859 4.170 0.002 0.000 0.292 139 I C 0.333 176.259 176.117 -0.319 0.000 0.989 139 I CA -0.530 60.660 61.300 -0.182 0.000 1.188 139 I CB 1.846 39.701 38.000 -0.241 0.000 1.342 139 I HN 0.677 nan 8.210 nan 0.000 0.457 140 A N 7.964 130.606 122.820 -0.295 0.000 2.802 140 A HA 0.548 4.869 4.320 0.002 0.000 0.344 140 A C -1.931 175.378 177.584 -0.457 0.000 1.215 140 A CA -1.436 50.320 52.037 -0.469 0.000 0.821 140 A CB 0.170 19.001 19.000 -0.281 0.000 1.099 140 A HN 0.468 nan 8.150 nan 0.000 0.479 141 P HA -0.213 nan 4.420 nan 0.000 0.218 141 P C 0.808 177.021 177.300 -1.812 0.000 1.154 141 P CA 1.561 63.892 63.100 -1.280 0.000 0.872 141 P CB 0.037 30.979 31.700 -1.264 0.000 0.790 142 W N -0.426 120.017 121.300 -1.430 0.000 2.392 142 W HA -0.076 4.586 4.660 0.002 0.000 0.279 142 W C 2.339 178.426 176.519 -0.721 0.000 1.225 142 W CA 1.038 57.648 57.345 -1.224 0.000 1.233 142 W CB -0.539 28.607 29.460 -0.522 0.000 1.122 142 W HN -0.076 nan 8.180 nan 0.000 0.561 143 R N -0.198 120.121 120.500 -0.301 0.000 2.276 143 R HA 0.024 4.366 4.340 0.002 0.000 0.196 143 R C 1.374 177.594 176.300 -0.134 0.000 0.961 143 R CA 0.784 56.806 56.100 -0.130 0.000 1.024 143 R CB -0.023 30.248 30.300 -0.048 0.000 0.940 143 R HN 0.338 nan 8.270 nan 0.000 0.480 144 E N -0.088 119.955 120.200 -0.261 0.000 2.290 144 E HA -0.020 4.331 4.350 0.002 0.000 0.197 144 E C 0.163 176.803 176.600 0.066 0.000 0.948 144 E CA -0.080 56.290 56.400 -0.050 0.000 0.895 144 E CB 0.031 29.797 29.700 0.112 0.000 0.865 144 E HN 0.140 nan 8.360 nan 0.000 0.486 145 W N 0.951 122.125 121.300 -0.209 0.000 1.992 145 W HA 0.296 4.957 4.660 0.002 0.000 0.360 145 W C 0.799 177.195 176.519 -0.204 0.000 1.369 145 W CA -0.828 56.386 57.345 -0.219 0.000 1.403 145 W CB -0.160 28.924 29.460 -0.627 0.000 1.215 145 W HN -0.357 nan 8.180 nan 0.000 0.643 146 S N -0.062 115.608 115.700 -0.051 0.000 2.511 146 S HA 0.170 4.642 4.470 0.002 0.000 0.214 146 S C 0.207 174.671 174.600 -0.227 0.000 0.997 146 S CA -0.560 57.559 58.200 -0.135 0.000 0.908 146 S CB -0.566 62.535 63.200 -0.165 0.000 0.803 146 S HN 0.288 nan 8.310 nan 0.000 0.504 147 F N 3.030 122.780 119.950 -0.333 0.000 2.579 147 F HA -0.068 4.460 4.527 0.002 0.000 0.397 147 F C 1.196 176.897 175.800 -0.165 0.000 1.027 147 F CA 0.343 58.103 58.000 -0.400 0.000 1.217 147 F CB 0.048 38.543 39.000 -0.841 0.000 0.986 147 F HN 0.115 nan 8.300 nan 0.000 0.551 148 Q N 3.104 122.951 119.800 0.078 0.000 2.769 148 Q HA 0.481 4.822 4.340 0.002 0.000 0.375 148 Q C 0.201 176.245 176.000 0.073 0.000 0.996 148 Q CA -0.421 55.429 55.803 0.079 0.000 1.042 148 Q CB 1.250 30.020 28.738 0.054 0.000 1.329 148 Q HN 0.941 nan 8.270 nan 0.000 0.427 149 G N 0.371 109.218 108.800 0.077 0.000 2.428 149 G HA2 -0.160 3.801 3.960 0.002 0.000 0.681 149 G HA3 -0.160 3.801 3.960 0.002 0.000 0.681 149 G C -0.279 174.619 174.900 -0.003 0.000 1.340 149 G CA -0.885 44.247 45.100 0.054 0.000 0.915 149 G HN 0.327 nan 8.290 nan 0.000 0.645 150 R N 0.716 121.217 120.500 0.001 0.000 2.115 150 R HA -0.123 4.219 4.340 0.002 0.000 0.239 150 R C 2.719 178.977 176.300 -0.070 0.000 1.133 150 R CA 2.800 58.875 56.100 -0.041 0.000 0.935 150 R CB -0.606 29.688 30.300 -0.009 0.000 0.853 150 R HN 0.602 nan 8.270 nan 0.000 0.433 151 K N 0.617 120.998 120.400 -0.031 0.000 2.052 151 K HA -0.225 4.096 4.320 0.002 0.000 0.215 151 K C 2.054 178.639 176.600 -0.025 0.000 1.053 151 K CA 2.406 58.680 56.287 -0.022 0.000 0.934 151 K CB -0.494 32.005 32.500 -0.001 0.000 0.717 151 K HN 0.432 nan 8.250 nan 0.000 0.450 152 E N 0.048 120.242 120.200 -0.010 0.000 2.085 152 E HA -0.160 4.191 4.350 0.002 0.000 0.194 152 E C 2.090 178.660 176.600 -0.049 0.000 0.994 152 E CA 1.473 57.899 56.400 0.043 0.000 0.801 152 E CB -0.178 29.601 29.700 0.130 0.000 0.743 152 E HN 0.297 nan 8.360 nan 0.000 0.453 153 M N -0.069 119.345 119.600 -0.311 0.000 2.132 153 M HA -0.154 4.328 4.480 0.002 0.000 0.263 153 M C 2.105 178.235 176.300 -0.283 0.000 1.065 153 M CA 1.042 55.950 55.300 -0.654 0.000 1.122 153 M CB -0.147 31.990 32.600 -0.771 0.000 1.365 153 M HN 0.103 nan 8.290 nan 0.000 0.411 154 I N 0.602 121.084 120.570 -0.148 0.000 2.179 154 I HA -0.233 3.938 4.170 0.002 0.000 0.242 154 I C 2.672 178.779 176.117 -0.016 0.000 1.088 154 I CA 1.665 62.924 61.300 -0.068 0.000 1.357 154 I CB -0.900 37.073 38.000 -0.044 0.000 1.051 154 I HN 0.202 nan 8.210 nan 0.000 0.409 155 A N -0.529 122.297 122.820 0.009 0.000 1.883 155 A HA -0.312 4.009 4.320 0.002 0.000 0.217 155 A C 2.435 180.084 177.584 0.109 0.000 1.186 155 A CA 1.964 54.032 52.037 0.051 0.000 0.624 155 A CB -1.332 17.707 19.000 0.066 0.000 0.822 155 A HN 0.538 nan 8.150 nan 0.000 0.444 156 Y N 0.543 120.857 120.300 0.023 0.000 2.274 156 Y HA -0.081 4.471 4.550 0.002 0.000 0.290 156 Y C 2.566 178.559 175.900 0.155 0.000 1.145 156 Y CA 1.096 59.280 58.100 0.139 0.000 1.203 156 Y CB -0.359 38.194 38.460 0.155 0.000 0.984 156 Y HN 0.338 nan 8.280 nan 0.000 0.533 157 A N 0.394 123.297 122.820 0.138 0.000 1.841 157 A HA -0.199 4.122 4.320 0.002 0.000 0.214 157 A C 2.054 179.657 177.584 0.032 0.000 1.195 157 A CA 1.876 53.954 52.037 0.068 0.000 0.611 157 A CB -0.839 18.176 19.000 0.025 0.000 0.835 157 A HN 0.591 nan 8.150 nan 0.000 0.443 158 E N -0.074 120.133 120.200 0.012 0.000 2.070 158 E HA -0.190 4.161 4.350 0.002 0.000 0.197 158 E C 2.271 178.844 176.600 -0.045 0.000 1.004 158 E CA 1.166 57.559 56.400 -0.011 0.000 0.805 158 E CB -0.410 29.283 29.700 -0.011 0.000 0.744 158 E HN 0.600 nan 8.360 nan 0.000 0.451 159 A N 1.058 123.839 122.820 -0.065 0.000 1.958 159 A HA -0.230 4.091 4.320 0.002 0.000 0.221 159 A C 1.397 178.787 177.584 -0.324 0.000 1.178 159 A CA 1.925 53.856 52.037 -0.177 0.000 0.642 159 A CB -0.691 18.196 19.000 -0.188 0.000 0.816 159 A HN 0.295 nan 8.150 nan 0.000 0.453 160 H N -1.525 117.419 119.070 -0.210 0.000 2.520 160 H HA 0.408 4.965 4.556 0.002 0.000 0.284 160 H C 1.174 176.442 175.328 -0.099 0.000 1.037 160 H CA 0.220 56.156 56.048 -0.186 0.000 1.168 160 H CB -0.017 29.585 29.762 -0.267 0.000 1.497 160 H HN 0.597 nan 8.280 nan 0.000 0.547 161 G N 1.567 110.362 108.800 -0.008 0.000 2.363 161 G HA2 -0.271 3.690 3.960 0.002 0.000 0.286 161 G HA3 -0.271 3.690 3.960 0.002 0.000 0.286 161 G C -0.279 174.636 174.900 0.025 0.000 0.975 161 G CA 0.124 45.224 45.100 -0.001 0.000 1.309 161 G HN 0.405 nan 8.290 nan 0.000 0.491 162 I N 1.271 121.860 120.570 0.031 0.000 2.436 162 I HA 0.261 4.432 4.170 0.002 0.000 0.289 162 I C -1.923 174.210 176.117 0.027 0.000 1.010 162 I CA -2.540 58.784 61.300 0.040 0.000 1.098 162 I CB 2.204 40.238 38.000 0.057 0.000 1.266 162 I HN -0.017 nan 8.210 nan 0.000 0.434 163 P HA -0.034 nan 4.420 nan 0.000 0.263 163 P C -1.085 176.221 177.300 0.010 0.000 1.168 163 P CA 0.150 63.260 63.100 0.016 0.000 0.759 163 P CB 0.290 32.003 31.700 0.021 0.000 0.782 164 V N 1.426 121.341 119.914 0.000 0.000 2.888 164 V HA 0.618 4.739 4.120 0.002 0.000 0.309 164 V C -2.132 173.955 176.094 -0.012 0.000 1.114 164 V CA -1.962 60.333 62.300 -0.007 0.000 0.940 164 V CB 0.406 32.222 31.823 -0.010 0.000 1.021 164 V HN 0.377 nan 8.190 nan 0.000 0.426 172 Y N -0.402 119.882 120.300 -0.027 0.000 2.786 172 Y HA 0.600 5.151 4.550 0.002 0.000 0.365 172 Y C -0.891 174.988 175.900 -0.035 0.000 1.171 172 Y CA -1.159 56.923 58.100 -0.031 0.000 1.214 172 Y CB -0.161 38.282 38.460 -0.030 0.000 1.411 172 Y HN 0.105 nan 8.280 nan 0.000 0.485 173 S N 2.871 118.661 115.700 0.152 0.000 2.681 173 S HA 0.956 5.428 4.470 0.002 0.000 0.299 173 S C -0.539 174.073 174.600 0.021 0.000 1.113 173 S CA -0.771 57.457 58.200 0.048 0.000 1.013 173 S CB 1.858 65.043 63.200 -0.025 0.000 1.076 173 S HN 0.994 nan 8.310 nan 0.000 0.534 174 M N 0.212 119.761 119.600 -0.085 0.000 2.520 174 M HA 0.674 5.155 4.480 0.002 0.000 0.283 174 M C -2.102 174.056 176.300 -0.237 0.000 1.237 174 M CA -0.703 54.440 55.300 -0.262 0.000 0.885 174 M CB 1.980 34.314 32.600 -0.444 0.000 1.727 174 M HN 0.591 nan 8.290 nan 0.000 0.468 175 D N 1.092 121.317 120.400 -0.292 0.000 2.649 175 D HA 0.819 5.461 4.640 0.002 0.000 0.249 175 D C -1.744 174.409 176.300 -0.246 0.000 1.112 175 D CA -0.082 53.802 54.000 -0.193 0.000 0.850 175 D CB 2.215 42.960 40.800 -0.092 0.000 1.399 175 D HN 0.964 nan 8.370 nan 0.000 0.503 176 A N 3.014 125.737 122.820 -0.162 0.000 2.475 176 A HA 0.837 5.158 4.320 0.002 0.000 0.301 176 A C -1.047 176.506 177.584 -0.051 0.000 1.059 176 A CA -0.754 51.209 52.037 -0.123 0.000 0.710 176 A CB 1.349 20.273 19.000 -0.127 0.000 1.288 176 A HN 0.780 nan 8.150 nan 0.000 0.408 177 N N -0.435 118.288 118.700 0.038 0.000 3.261 177 N HA 0.215 4.957 4.740 0.002 0.000 0.248 177 N C 0.043 175.648 175.510 0.158 0.000 1.498 177 N CA -0.789 52.276 53.050 0.025 0.000 0.884 177 N CB 0.173 38.599 38.487 -0.102 0.000 1.428 177 N HN 0.327 nan 8.380 nan 0.000 0.517 178 L N -0.387 120.962 121.223 0.211 0.000 2.137 178 L HA -0.098 4.243 4.340 0.002 0.000 0.213 178 L C 1.681 178.688 176.870 0.228 0.000 1.085 178 L CA 1.339 56.315 54.840 0.226 0.000 0.760 178 L CB -0.270 41.943 42.059 0.257 0.000 0.893 178 L HN 0.588 nan 8.230 nan 0.000 0.434 179 L N -1.591 119.821 121.223 0.314 0.000 2.209 179 L HA -0.027 4.314 4.340 0.002 0.000 0.207 179 L C 0.743 177.786 176.870 0.287 0.000 1.094 179 L CA 0.427 55.391 54.840 0.206 0.000 0.790 179 L CB 0.056 42.182 42.059 0.112 0.000 0.932 179 L HN 0.529 nan 8.230 nan 0.000 0.447 180 H N -2.449 116.710 119.070 0.148 0.000 2.838 180 H HA 0.337 4.894 4.556 0.002 0.000 0.269 180 H C -1.572 173.830 175.328 0.125 0.000 1.463 180 H CA -1.244 54.900 56.048 0.161 0.000 1.141 180 H CB 0.564 30.455 29.762 0.215 0.000 1.821 180 H HN -0.116 nan 8.280 nan 0.000 0.544 181 I N 1.937 122.333 120.570 -0.290 0.000 2.533 181 I HA 0.415 4.586 4.170 0.002 0.000 0.290 181 I C -0.281 175.439 176.117 -0.661 0.000 1.056 181 I CA -0.738 60.254 61.300 -0.513 0.000 1.057 181 I CB 2.118 39.967 38.000 -0.253 0.000 1.240 181 I HN 0.741 nan 8.210 nan 0.000 0.423 182 S N 4.867 120.100 115.700 -0.778 0.000 2.532 182 S HA 0.745 5.217 4.470 0.002 0.000 0.301 182 S C -1.304 172.860 174.600 -0.725 0.000 1.083 182 S CA -0.623 57.261 58.200 -0.527 0.000 1.025 182 S CB 1.506 64.623 63.200 -0.139 0.000 1.056 182 S HN 0.396 nan 8.310 nan 0.000 0.494 183 Y N 0.086 120.105 120.300 -0.468 0.000 2.361 183 Y HA 0.718 5.269 4.550 0.002 0.000 0.337 183 Y C 0.259 175.941 175.900 -0.364 0.000 0.965 183 Y CA -0.685 57.173 58.100 -0.403 0.000 1.091 183 Y CB 1.924 40.016 38.460 -0.613 0.000 1.182 183 Y HN 0.859 nan 8.280 nan 0.000 0.450 184 E N 0.714 120.871 120.200 -0.073 0.000 2.433 184 E HA 0.629 4.981 4.350 0.002 0.000 0.278 184 E C -0.406 176.209 176.600 0.025 0.000 0.976 184 E CA -0.401 55.963 56.400 -0.061 0.000 0.793 184 E CB 2.587 32.238 29.700 -0.082 0.000 1.311 184 E HN 0.872 nan 8.360 nan 0.000 0.460 185 G N 0.387 109.198 108.800 0.018 0.000 2.725 185 G HA2 0.172 4.133 3.960 0.002 0.000 0.220 185 G HA3 0.172 4.133 3.960 0.002 0.000 0.220 185 G C 0.592 175.540 174.900 0.080 0.000 1.357 185 G CA -0.344 44.780 45.100 0.040 0.000 0.866 185 G HN 1.425 nan 8.290 nan 0.000 0.548 186 G N -2.019 106.818 108.800 0.062 0.000 2.594 186 G HA2 -0.028 3.933 3.960 0.002 0.000 0.297 186 G HA3 -0.028 3.933 3.960 0.002 0.000 0.297 186 G C 1.400 176.340 174.900 0.067 0.000 1.273 186 G CA 2.164 47.303 45.100 0.066 0.000 0.974 186 G HN 2.152 nan 8.290 nan 0.000 0.552 187 V N 0.341 120.305 119.914 0.084 0.000 2.794 187 V HA -0.144 3.977 4.120 0.002 0.000 0.260 187 V C 2.881 178.994 176.094 0.031 0.000 1.103 187 V CA 2.154 64.487 62.300 0.056 0.000 1.125 187 V CB -0.599 31.260 31.823 0.059 0.000 0.702 187 V HN 0.491 nan 8.190 nan 0.000 0.494 188 L N -0.069 121.170 121.223 0.027 0.000 2.376 188 L HA -0.050 4.292 4.340 0.002 0.000 0.219 188 L C 2.299 179.169 176.870 -0.001 0.000 1.133 188 L CA 1.337 56.163 54.840 -0.022 0.000 0.816 188 L CB -1.012 41.010 42.059 -0.061 0.000 0.933 188 L HN 0.422 nan 8.230 nan 0.000 0.449 189 E N -0.967 119.247 120.200 0.022 0.000 2.409 189 E HA -0.157 4.194 4.350 0.002 0.000 0.198 189 E C 0.368 176.994 176.600 0.043 0.000 1.024 189 E CA 0.338 56.756 56.400 0.030 0.000 0.861 189 E CB 0.009 29.729 29.700 0.033 0.000 0.788 189 E HN 0.293 nan 8.360 nan 0.000 0.521 190 D N 0.809 121.238 120.400 0.048 0.000 2.441 190 D HA 0.025 4.666 4.640 0.002 0.000 0.221 190 D C -1.580 174.775 176.300 0.092 0.000 1.156 190 D CA -2.577 51.470 54.000 0.078 0.000 0.896 190 D CB 0.999 41.852 40.800 0.089 0.000 1.028 190 D HN -0.096 nan 8.370 nan 0.000 0.509 191 P HA -0.123 nan 4.420 nan 0.000 0.224 191 P C 0.990 178.394 177.300 0.174 0.000 1.142 191 P CA 0.611 63.778 63.100 0.111 0.000 0.778 191 P CB -0.009 31.760 31.700 0.114 0.000 0.764 192 W N 0.540 121.837 121.300 -0.006 0.000 3.278 192 W HA 0.424 5.085 4.660 0.002 0.000 0.308 192 W C -0.530 175.982 176.519 -0.011 0.000 1.253 192 W CA -0.028 57.313 57.345 -0.006 0.000 1.759 192 W CB 0.540 29.999 29.460 -0.002 0.000 1.093 192 W HN -0.179 nan 8.180 nan 0.000 0.648 193 A N 1.936 124.761 122.820 0.009 0.000 2.274 193 A HA 0.277 4.598 4.320 0.002 0.000 0.309 193 A C -0.321 177.191 177.584 -0.120 0.000 1.226 193 A CA -0.420 51.577 52.037 -0.067 0.000 0.853 193 A CB 0.618 19.623 19.000 0.009 0.000 1.146 193 A HN 0.360 nan 8.150 nan 0.000 0.518 194 E N 3.243 123.348 120.200 -0.159 0.000 2.354 194 E HA 0.340 4.691 4.350 0.002 0.000 0.269 194 E C -2.245 174.280 176.600 -0.125 0.000 1.036 194 E CA -1.623 54.688 56.400 -0.148 0.000 0.876 194 E CB 0.381 29.987 29.700 -0.158 0.000 1.009 194 E HN 0.398 nan 8.360 nan 0.000 0.416 195 P HA 0.025 nan 4.420 nan 0.000 0.262 195 P C -2.364 174.831 177.300 -0.174 0.000 1.182 195 P CA -0.633 62.337 63.100 -0.217 0.000 0.761 195 P CB -0.015 31.510 31.700 -0.292 0.000 0.795 196 P HA -0.017 nan 4.420 nan 0.000 0.268 196 P C -0.528 176.714 177.300 -0.096 0.000 1.208 196 P CA 0.064 63.107 63.100 -0.096 0.000 0.777 196 P CB 0.663 32.341 31.700 -0.037 0.000 0.875 197 K N 0.923 121.294 120.400 -0.047 0.000 2.451 197 K HA 0.256 4.578 4.320 0.002 0.000 0.280 197 K C 1.221 177.807 176.600 -0.022 0.000 1.020 197 K CA 0.502 56.773 56.287 -0.026 0.000 1.008 197 K CB -0.526 31.965 32.500 -0.016 0.000 0.917 197 K HN 0.851 nan 8.250 nan 0.000 0.478 198 G N 2.570 111.367 108.800 -0.004 0.000 2.147 198 G HA2 -0.321 3.640 3.960 0.002 0.000 0.244 198 G HA3 -0.321 3.640 3.960 0.002 0.000 0.244 198 G C 0.512 175.390 174.900 -0.038 0.000 1.005 198 G CA 0.573 45.675 45.100 0.003 0.000 0.713 198 G HN 0.753 nan 8.290 nan 0.000 0.515 199 M N -0.826 118.665 119.600 -0.181 0.000 2.193 199 M HA 0.371 4.852 4.480 0.002 0.000 0.265 199 M C 1.039 177.021 176.300 -0.531 0.000 1.071 199 M CA 0.629 55.672 55.300 -0.428 0.000 1.140 199 M CB 0.105 32.162 32.600 -0.904 0.000 1.369 199 M HN 0.134 nan 8.290 nan 0.000 0.423 200 F N 1.010 120.739 119.950 -0.368 0.000 2.563 200 F HA 0.056 4.584 4.527 0.002 0.000 0.363 200 F C 1.457 177.244 175.800 -0.022 0.000 1.123 200 F CA 0.522 58.374 58.000 -0.246 0.000 1.307 200 F CB 0.418 39.306 39.000 -0.187 0.000 1.115 200 F HN 0.087 nan 8.300 nan 0.000 0.592 201 R N 1.564 122.244 120.500 0.300 0.000 2.350 201 R HA 0.164 4.505 4.340 0.002 0.000 0.199 201 R C 1.686 178.088 176.300 0.170 0.000 0.876 201 R CA 0.102 56.325 56.100 0.205 0.000 1.062 201 R CB 0.060 30.477 30.300 0.195 0.000 1.263 201 R HN 0.682 nan 8.270 nan 0.000 0.641 202 M N 1.411 121.137 119.600 0.209 0.000 2.334 202 M HA 0.035 4.516 4.480 0.002 0.000 0.266 202 M C 0.124 176.490 176.300 0.109 0.000 1.082 202 M CA 1.108 56.496 55.300 0.147 0.000 1.141 202 M CB 0.543 33.241 32.600 0.163 0.000 1.380 202 M HN 0.040 nan 8.290 nan 0.000 0.440 203 T N -1.396 113.220 114.554 0.103 0.000 2.918 203 T HA 0.358 4.709 4.350 0.002 0.000 0.286 203 T C -0.563 174.129 174.700 -0.014 0.000 1.026 203 T CA -0.948 61.161 62.100 0.014 0.000 1.031 203 T CB 2.117 70.945 68.868 -0.067 0.000 1.046 203 T HN 0.351 nan 8.240 nan 0.000 0.479 204 Q N 0.542 120.316 119.800 -0.042 0.000 2.312 204 Q HA 0.206 4.547 4.340 0.002 0.000 0.236 204 Q C -0.666 175.276 176.000 -0.096 0.000 0.965 204 Q CA -0.560 55.212 55.803 -0.053 0.000 0.894 204 Q CB 0.752 29.450 28.738 -0.066 0.000 1.225 204 Q HN 0.795 nan 8.270 nan 0.000 0.478 205 D N 2.549 122.901 120.400 -0.080 0.000 2.382 205 D HA 0.062 4.703 4.640 0.002 0.000 0.259 205 D C -1.808 174.422 176.300 -0.116 0.000 1.224 205 D CA -1.403 52.537 54.000 -0.100 0.000 0.894 205 D CB 1.161 41.926 40.800 -0.058 0.000 1.127 205 D HN 0.336 nan 8.370 nan 0.000 0.487 206 P HA -0.212 nan 4.420 nan 0.000 0.218 206 P C 0.618 177.839 177.300 -0.132 0.000 1.154 206 P CA 1.192 64.205 63.100 -0.146 0.000 0.872 206 P CB 0.193 31.802 31.700 -0.153 0.000 0.790 207 E N -0.869 119.269 120.200 -0.103 0.000 2.333 207 E HA -0.152 4.199 4.350 0.002 0.000 0.198 207 E C 1.120 177.678 176.600 -0.071 0.000 1.007 207 E CA 0.896 57.248 56.400 -0.080 0.000 0.845 207 E CB -0.486 29.179 29.700 -0.059 0.000 0.766 207 E HN 0.370 nan 8.360 nan 0.000 0.507 208 E N -0.641 119.513 120.200 -0.077 0.000 2.603 208 E HA 0.278 4.629 4.350 0.002 0.000 0.211 208 E C -0.169 176.378 176.600 -0.088 0.000 0.995 208 E CA -0.087 56.273 56.400 -0.067 0.000 0.990 208 E CB 0.631 30.299 29.700 -0.054 0.000 1.036 208 E HN 0.124 nan 8.360 nan 0.000 0.475 209 A N 2.391 125.141 122.820 -0.116 0.000 2.322 209 A HA 0.490 4.811 4.320 0.002 0.000 0.269 209 A C -2.317 175.193 177.584 -0.123 0.000 1.094 209 A CA -1.307 50.639 52.037 -0.152 0.000 0.807 209 A CB -0.064 18.836 19.000 -0.166 0.000 1.047 209 A HN -0.146 nan 8.150 nan 0.000 0.487 210 P HA -0.026 nan 4.420 nan 0.000 0.264 210 P C -0.148 177.203 177.300 0.084 0.000 1.179 210 P CA 0.270 63.352 63.100 -0.030 0.000 0.763 210 P CB 0.433 32.104 31.700 -0.049 0.000 0.806 211 D N 0.938 121.408 120.400 0.116 0.000 2.363 211 D HA 0.036 4.677 4.640 0.002 0.000 0.220 211 D C 0.492 176.962 176.300 0.282 0.000 0.994 211 D CA 0.653 54.775 54.000 0.202 0.000 0.890 211 D CB 0.336 41.208 40.800 0.119 0.000 0.906 211 D HN 0.349 nan 8.370 nan 0.000 0.530 212 A N 1.807 124.767 122.820 0.235 0.000 2.303 212 A HA 0.534 4.855 4.320 0.002 0.000 0.320 212 A C -2.475 175.263 177.584 0.256 0.000 1.192 212 A CA -1.368 50.781 52.037 0.187 0.000 0.821 212 A CB 1.137 20.213 19.000 0.128 0.000 1.188 212 A HN -0.191 nan 8.150 nan 0.000 0.492 213 P HA 0.191 nan 4.420 nan 0.000 0.268 213 P C -0.434 176.877 177.300 0.018 0.000 1.208 213 P CA 0.044 63.185 63.100 0.067 0.000 0.777 213 P CB 0.576 32.149 31.700 -0.211 0.000 0.875 214 E N 1.279 121.392 120.200 -0.145 0.000 2.222 214 E HA 0.307 4.658 4.350 0.002 0.000 0.267 214 E C -1.259 175.235 176.600 -0.177 0.000 0.884 214 E CA -0.669 55.700 56.400 -0.050 0.000 0.764 214 E CB 0.703 30.407 29.700 0.007 0.000 1.169 214 E HN 0.285 nan 8.360 nan 0.000 0.413 215 Y N 1.699 121.991 120.300 -0.013 0.000 2.352 215 Y HA 0.527 5.078 4.550 0.002 0.000 0.326 215 Y C -0.040 175.864 175.900 0.005 0.000 1.166 215 Y CA -0.531 57.565 58.100 -0.007 0.000 1.182 215 Y CB 1.888 40.348 38.460 -0.001 0.000 1.216 215 Y HN 0.285 nan 8.280 nan 0.000 0.474 216 V N 2.546 122.551 119.914 0.151 0.000 2.971 216 V HA 0.551 4.673 4.120 0.002 0.000 0.309 216 V C -1.452 174.707 176.094 0.108 0.000 1.130 216 V CA -0.624 61.739 62.300 0.106 0.000 0.964 216 V CB 2.305 34.168 31.823 0.067 0.000 1.029 216 V HN 0.883 nan 8.190 nan 0.000 0.427 217 E N 3.619 123.871 120.200 0.087 0.000 2.234 217 E HA 0.688 5.039 4.350 0.002 0.000 0.266 217 E C -1.679 174.961 176.600 0.067 0.000 0.877 217 E CA -0.672 55.777 56.400 0.082 0.000 0.758 217 E CB 2.602 32.343 29.700 0.068 0.000 1.170 217 E HN 0.524 nan 8.360 nan 0.000 0.415 218 V N 2.181 122.149 119.914 0.090 0.000 2.588 218 V HA 0.289 4.410 4.120 0.002 0.000 0.304 218 V C -0.278 175.869 176.094 0.088 0.000 1.042 218 V CA -0.810 61.516 62.300 0.044 0.000 0.877 218 V CB 1.790 33.645 31.823 0.053 0.000 0.996 218 V HN 0.668 nan 8.190 nan 0.000 0.425 219 E N 3.123 123.311 120.200 -0.020 0.000 2.191 219 E HA 0.572 4.923 4.350 0.002 0.000 0.278 219 E C -1.847 174.709 176.600 -0.073 0.000 0.972 219 E CA -0.509 55.922 56.400 0.052 0.000 0.804 219 E CB 1.260 30.977 29.700 0.029 0.000 1.110 219 E HN 0.493 nan 8.360 nan 0.000 0.394 220 F N 3.697 123.650 119.950 0.005 0.000 2.495 220 F HA 0.427 4.956 4.527 0.002 0.000 0.327 220 F C -0.573 175.272 175.800 0.075 0.000 1.103 220 F CA -0.830 57.164 58.000 -0.011 0.000 0.949 220 F CB 1.293 40.245 39.000 -0.079 0.000 1.142 220 F HN 0.359 nan 8.300 nan 0.000 0.457 221 F N 3.269 123.249 119.950 0.051 0.000 2.499 221 F HA 0.407 4.935 4.527 0.002 0.000 0.333 221 F C 0.231 176.043 175.800 0.021 0.000 1.138 221 F CA -1.487 56.529 58.000 0.027 0.000 0.945 221 F CB 0.833 39.833 39.000 0.000 0.000 1.181 221 F HN 0.794 nan 8.300 nan 0.000 0.435 222 E N 3.215 123.098 120.200 -0.528 0.000 3.286 222 E HA -0.230 4.121 4.350 0.002 0.000 0.292 222 E C 1.067 177.562 176.600 -0.176 0.000 0.928 222 E CA 0.744 56.885 56.400 -0.431 0.000 0.982 222 E CB -1.613 27.708 29.700 -0.632 0.000 1.500 222 E HN 1.391 nan 8.360 nan 0.000 0.441 223 G N -0.411 108.346 108.800 -0.071 0.000 2.238 223 G HA2 -0.206 3.756 3.960 0.002 0.000 0.217 223 G HA3 -0.206 3.756 3.960 0.002 0.000 0.217 223 G C -0.316 174.599 174.900 0.024 0.000 0.996 223 G CA 0.121 45.200 45.100 -0.036 0.000 0.632 223 G HN 0.239 nan 8.290 nan 0.000 0.503 224 D N 1.814 122.199 120.400 -0.025 0.000 2.350 224 D HA 0.507 5.148 4.640 0.002 0.000 0.245 224 D C -2.621 173.419 176.300 -0.432 0.000 1.036 224 D CA -1.289 52.528 54.000 -0.304 0.000 0.848 224 D CB 2.480 43.131 40.800 -0.248 0.000 1.307 224 D HN 0.131 nan 8.370 nan 0.000 0.469 225 P HA 0.011 nan 4.420 nan 0.000 0.276 225 P C 0.692 177.777 177.300 -0.358 0.000 1.243 225 P CA -0.248 62.282 63.100 -0.950 0.000 0.768 225 P CB 1.236 32.360 31.700 -0.960 0.000 0.856 226 V N 0.556 120.334 119.914 -0.226 0.000 3.635 226 V HA 0.651 4.772 4.120 0.002 0.000 0.266 226 V C 0.489 176.552 176.094 -0.052 0.000 1.316 226 V CA 0.385 62.648 62.300 -0.061 0.000 1.060 226 V CB -0.143 31.673 31.823 -0.011 0.000 0.820 226 V HN 0.616 nan 8.190 nan 0.000 0.447 227 A N -0.378 122.391 122.820 -0.084 0.000 2.594 227 A HA 0.824 5.146 4.320 0.002 0.000 0.295 227 A C -1.346 176.210 177.584 -0.047 0.000 1.071 227 A CA -0.435 51.574 52.037 -0.046 0.000 0.685 227 A CB 2.252 21.235 19.000 -0.029 0.000 1.285 227 A HN 0.447 nan 8.150 nan 0.000 0.405 228 V N 2.737 122.641 119.914 -0.016 0.000 2.443 228 V HA 0.386 4.507 4.120 0.002 0.000 0.293 228 V C -0.193 175.911 176.094 0.017 0.000 1.021 228 V CA -0.653 61.647 62.300 0.001 0.000 0.848 228 V CB 1.245 33.075 31.823 0.011 0.000 0.998 228 V HN 0.965 nan 8.190 nan 0.000 0.424 229 N N 4.274 122.989 118.700 0.026 0.000 2.740 229 N HA -0.223 4.518 4.740 0.002 0.000 0.248 229 N C 1.199 176.721 175.510 0.020 0.000 1.062 229 N CA 1.556 54.624 53.050 0.031 0.000 0.704 229 N CB -1.029 37.481 38.487 0.039 0.000 0.968 229 N HN 1.503 nan 8.380 nan 0.000 0.547 230 G N -0.357 108.451 108.800 0.013 0.000 2.284 230 G HA2 -0.370 3.591 3.960 0.002 0.000 0.247 230 G HA3 -0.370 3.591 3.960 0.002 0.000 0.247 230 G C -0.148 174.753 174.900 0.001 0.000 1.012 230 G CA 0.642 45.746 45.100 0.007 0.000 0.618 230 G HN 0.680 nan 8.290 nan 0.000 0.521 231 E N 1.785 121.988 120.200 0.004 0.000 2.223 231 E HA 0.414 4.766 4.350 0.002 0.000 0.282 231 E C 0.567 177.166 176.600 -0.003 0.000 1.046 231 E CA -0.809 55.593 56.400 0.002 0.000 0.857 231 E CB 0.304 30.009 29.700 0.009 0.000 1.055 231 E HN 0.302 nan 8.360 nan 0.000 0.409 232 R N 4.582 125.077 120.500 -0.008 0.000 2.401 232 R HA 0.251 4.592 4.340 0.002 0.000 0.299 232 R C -0.294 176.005 176.300 -0.002 0.000 1.064 232 R CA 0.067 56.160 56.100 -0.012 0.000 1.000 232 R CB 0.221 30.509 30.300 -0.022 0.000 0.973 232 R HN 0.559 nan 8.270 nan 0.000 0.438 233 L N 1.244 122.470 121.223 0.005 0.000 2.388 233 L HA 0.292 4.633 4.340 0.002 0.000 0.264 233 L C 0.516 177.405 176.870 0.031 0.000 0.998 233 L CA -0.875 53.975 54.840 0.017 0.000 0.817 233 L CB 2.259 44.330 42.059 0.020 0.000 1.338 233 L HN 0.686 nan 8.230 nan 0.000 0.414 234 S N 1.080 116.796 115.700 0.026 0.000 2.584 234 S HA 0.252 4.723 4.470 0.002 0.000 0.270 234 S C -2.004 172.611 174.600 0.025 0.000 1.346 234 S CA -0.872 57.344 58.200 0.026 0.000 1.018 234 S CB 0.980 64.186 63.200 0.010 0.000 0.899 234 S HN 0.418 nan 8.310 nan 0.000 0.542 235 P HA -0.181 nan 4.420 nan 0.000 0.216 235 P C 1.624 178.822 177.300 -0.170 0.000 1.167 235 P CA 2.381 65.380 63.100 -0.168 0.000 0.914 235 P CB -0.269 31.120 31.700 -0.519 0.000 0.793 236 A N -0.716 122.023 122.820 -0.135 0.000 1.930 236 A HA -0.048 4.273 4.320 0.002 0.000 0.217 236 A C 2.291 179.867 177.584 -0.012 0.000 1.175 236 A CA 1.922 53.917 52.037 -0.070 0.000 0.627 236 A CB -1.542 17.439 19.000 -0.031 0.000 0.815 236 A HN 0.200 nan 8.150 nan 0.000 0.443 237 A N -0.305 122.514 122.820 -0.001 0.000 1.898 237 A HA -0.018 4.303 4.320 0.002 0.000 0.216 237 A C 2.188 179.789 177.584 0.029 0.000 1.181 237 A CA 1.440 53.487 52.037 0.017 0.000 0.620 237 A CB -0.588 18.421 19.000 0.016 0.000 0.819 237 A HN 0.622 nan 8.150 nan 0.000 0.442 238 L N -0.824 120.424 121.223 0.041 0.000 2.056 238 L HA -0.080 4.261 4.340 0.002 0.000 0.207 238 L C 2.392 179.302 176.870 0.067 0.000 1.078 238 L CA 1.251 56.126 54.840 0.058 0.000 0.749 238 L CB -0.148 41.966 42.059 0.092 0.000 0.901 238 L HN 0.448 nan 8.230 nan 0.000 0.433 239 L N -0.523 120.743 121.223 0.073 0.000 2.056 239 L HA -0.242 4.099 4.340 0.002 0.000 0.207 239 L C 2.651 179.559 176.870 0.065 0.000 1.078 239 L CA 1.486 56.372 54.840 0.076 0.000 0.749 239 L CB -0.228 41.861 42.059 0.050 0.000 0.901 239 L HN 0.445 nan 8.230 nan 0.000 0.433 240 Q N 0.444 120.275 119.800 0.052 0.000 2.030 240 Q HA -0.297 4.045 4.340 0.002 0.000 0.204 240 Q C 2.146 178.178 176.000 0.053 0.000 0.986 240 Q CA 2.124 57.958 55.803 0.051 0.000 0.843 240 Q CB -0.262 28.500 28.738 0.040 0.000 0.904 240 Q HN 0.200 nan 8.270 nan 0.000 0.420 241 R N -0.071 120.458 120.500 0.048 0.000 2.080 241 R HA -0.067 4.274 4.340 0.002 0.000 0.236 241 R C 2.178 178.513 176.300 0.058 0.000 1.137 241 R CA 1.888 58.017 56.100 0.049 0.000 0.943 241 R CB -0.848 29.477 30.300 0.042 0.000 0.846 241 R HN 0.470 nan 8.270 nan 0.000 0.431 242 L N 0.670 121.930 121.223 0.061 0.000 2.275 242 L HA -0.129 4.212 4.340 0.002 0.000 0.215 242 L C 1.655 178.573 176.870 0.079 0.000 1.119 242 L CA 0.850 55.732 54.840 0.070 0.000 0.790 242 L CB -0.516 41.585 42.059 0.070 0.000 0.919 242 L HN 0.281 nan 8.230 nan 0.000 0.443 243 N N 0.166 118.912 118.700 0.077 0.000 2.171 243 N HA -0.132 4.609 4.740 0.002 0.000 0.184 243 N C 1.689 177.245 175.510 0.076 0.000 1.021 243 N CA 1.035 54.134 53.050 0.082 0.000 0.854 243 N CB -0.016 38.520 38.487 0.082 0.000 0.994 243 N HN 0.425 nan 8.380 nan 0.000 0.426 244 E N 1.013 121.254 120.200 0.068 0.000 2.017 244 E HA -0.087 4.264 4.350 0.002 0.000 0.193 244 E C 2.081 178.727 176.600 0.077 0.000 0.997 244 E CA 0.851 57.287 56.400 0.061 0.000 0.804 244 E CB -0.136 29.596 29.700 0.053 0.000 0.757 244 E HN 0.286 nan 8.360 nan 0.000 0.448 245 I N 0.886 121.511 120.570 0.093 0.000 2.163 245 I HA -0.217 3.954 4.170 0.002 0.000 0.243 245 I C 2.539 178.772 176.117 0.193 0.000 1.085 245 I CA 1.378 62.760 61.300 0.137 0.000 1.347 245 I CB -0.578 37.489 38.000 0.113 0.000 1.044 245 I HN 0.198 nan 8.210 nan 0.000 0.408 246 G N 0.214 109.095 108.800 0.135 0.000 2.394 246 G HA2 -0.112 3.849 3.960 0.002 0.000 0.215 246 G HA3 -0.112 3.849 3.960 0.002 0.000 0.215 246 G C 1.724 176.693 174.900 0.115 0.000 1.165 246 G CA 0.687 45.866 45.100 0.131 0.000 0.784 246 G HN 0.483 nan 8.290 nan 0.000 0.535 247 G N 0.781 109.630 108.800 0.082 0.000 2.446 247 G HA2 -0.282 3.680 3.960 0.002 0.000 0.217 247 G HA3 -0.282 3.680 3.960 0.002 0.000 0.217 247 G C 1.790 176.698 174.900 0.012 0.000 1.168 247 G CA 1.162 46.290 45.100 0.047 0.000 0.771 247 G HN 0.513 nan 8.290 nan 0.000 0.551 248 R N -0.238 120.264 120.500 0.004 0.000 2.139 248 R HA -0.138 4.204 4.340 0.002 0.000 0.243 248 R C 1.863 178.019 176.300 -0.240 0.000 1.145 248 R CA 1.730 57.766 56.100 -0.108 0.000 0.976 248 R CB -0.370 29.857 30.300 -0.122 0.000 0.866 248 R HN 0.517 nan 8.270 nan 0.000 0.449 249 H N -1.498 117.557 119.070 -0.024 0.000 2.551 249 H HA 0.280 4.837 4.556 0.002 0.000 0.271 249 H C 0.719 175.995 175.328 -0.087 0.000 0.984 249 H CA 0.615 56.632 56.048 -0.052 0.000 1.164 249 H CB 1.092 30.836 29.762 -0.029 0.000 1.437 249 H HN 0.503 nan 8.280 nan 0.000 0.550 250 G N 0.844 109.634 108.800 -0.017 0.000 2.221 250 G HA2 -0.279 3.682 3.960 0.002 0.000 0.265 250 G HA3 -0.279 3.682 3.960 0.002 0.000 0.265 250 G C -0.001 174.845 174.900 -0.089 0.000 1.041 250 G CA 0.371 45.418 45.100 -0.088 0.000 0.807 250 G HN 0.262 nan 8.290 nan 0.000 0.502 251 V N -0.401 119.500 119.914 -0.020 0.000 2.732 251 V HA 0.681 4.802 4.120 0.002 0.000 0.297 251 V C 1.623 177.712 176.094 -0.009 0.000 1.060 251 V CA 1.246 63.537 62.300 -0.016 0.000 1.038 251 V CB 1.399 33.238 31.823 0.027 0.000 1.003 251 V HN 2.003 nan 8.190 nan 0.000 0.481 252 G N 3.843 112.643 108.800 0.000 0.000 2.203 252 G HA2 -0.196 3.765 3.960 0.002 0.000 0.231 252 G HA3 -0.196 3.765 3.960 0.002 0.000 0.231 252 G C -0.014 174.911 174.900 0.042 0.000 1.058 252 G CA -0.307 44.818 45.100 0.042 0.000 0.781 252 G HN 0.627 nan 8.290 nan 0.000 0.496 253 R N -0.525 119.954 120.500 -0.035 0.000 2.294 253 R HA 0.607 4.948 4.340 0.002 0.000 0.319 253 R C -0.332 175.994 176.300 0.044 0.000 0.984 253 R CA -0.590 55.483 56.100 -0.046 0.000 0.861 253 R CB 2.092 32.205 30.300 -0.313 0.000 1.104 253 R HN 0.105 nan 8.270 nan 0.000 0.451 254 V N 2.456 122.471 119.914 0.169 0.000 2.656 254 V HA 0.225 4.346 4.120 0.002 0.000 0.307 254 V C -0.723 175.471 176.094 0.168 0.000 1.051 254 V CA -0.718 61.674 62.300 0.153 0.000 0.893 254 V CB 2.173 34.161 31.823 0.274 0.000 0.999 254 V HN 0.683 nan 8.190 nan 0.000 0.426 255 D N 4.975 125.391 120.400 0.027 0.000 2.440 255 D HA 0.521 5.162 4.640 0.002 0.000 0.252 255 D C -0.846 175.440 176.300 -0.024 0.000 1.180 255 D CA -0.124 53.878 54.000 0.003 0.000 0.894 255 D CB 1.271 42.044 40.800 -0.045 0.000 1.111 255 D HN 0.607 nan 8.370 nan 0.000 0.544 256 I N -0.351 120.260 120.570 0.068 0.000 2.865 256 I HA 0.597 4.769 4.170 0.002 0.000 0.302 256 I C -1.161 175.016 176.117 0.100 0.000 1.140 256 I CA -1.099 60.251 61.300 0.083 0.000 1.021 256 I CB 2.374 40.477 38.000 0.172 0.000 1.233 256 I HN -0.113 nan 8.210 nan 0.000 0.427 257 V N 4.468 124.436 119.914 0.090 0.000 2.318 257 V HA 0.282 4.404 4.120 0.002 0.000 0.271 257 V C 0.218 176.382 176.094 0.116 0.000 1.030 257 V CA -0.275 62.081 62.300 0.094 0.000 0.844 257 V CB 0.814 32.686 31.823 0.081 0.000 1.015 257 V HN 0.902 nan 8.190 nan 0.000 0.460 258 E N 4.862 125.150 120.200 0.147 0.000 2.232 258 E HA 0.407 4.758 4.350 0.002 0.000 0.265 258 E C -0.913 175.811 176.600 0.208 0.000 1.001 258 E CA -1.009 55.497 56.400 0.177 0.000 0.870 258 E CB 1.501 31.334 29.700 0.222 0.000 1.175 258 E HN 0.474 nan 8.360 nan 0.000 0.407 259 N N 1.946 120.794 118.700 0.246 0.000 2.439 259 N HA 0.186 4.928 4.740 0.002 0.000 0.249 259 N C -0.562 175.230 175.510 0.470 0.000 1.003 259 N CA -0.292 52.932 53.050 0.291 0.000 0.942 259 N CB 1.206 39.845 38.487 0.254 0.000 1.115 259 N HN 0.310 nan 8.380 nan 0.000 0.505 260 R N 0.811 121.564 120.500 0.422 0.000 2.615 260 R HA 0.107 4.449 4.340 0.002 0.000 0.270 260 R C 1.098 177.706 176.300 0.514 0.000 1.081 260 R CA -0.472 55.928 56.100 0.501 0.000 1.154 260 R CB 0.597 31.059 30.300 0.270 0.000 1.063 260 R HN 0.452 nan 8.270 nan 0.000 0.519 261 F N 1.906 122.029 119.950 0.289 0.000 2.293 261 F HA -0.074 4.455 4.527 0.002 0.000 0.300 261 F C 1.553 177.324 175.800 -0.048 0.000 1.086 261 F CA 1.054 59.041 58.000 -0.022 0.000 1.375 261 F CB 0.084 38.986 39.000 -0.163 0.000 1.045 261 F HN 0.188 nan 8.300 nan 0.000 0.516 262 V N 0.068 120.001 119.914 0.031 0.000 3.510 262 V HA 0.120 4.241 4.120 0.002 0.000 0.270 262 V C 1.797 177.868 176.094 -0.039 0.000 1.201 262 V CA 1.224 63.468 62.300 -0.093 0.000 1.166 262 V CB -0.629 31.171 31.823 -0.038 0.000 0.825 262 V HN 0.694 nan 8.190 nan 0.000 0.484 263 G N 0.029 108.849 108.800 0.033 0.000 2.307 263 G HA2 -0.203 3.758 3.960 0.002 0.000 0.210 263 G HA3 -0.203 3.758 3.960 0.002 0.000 0.210 263 G C -0.034 174.914 174.900 0.079 0.000 1.005 263 G CA 0.071 45.199 45.100 0.046 0.000 0.634 263 G HN 0.502 nan 8.290 nan 0.000 0.496 264 M N -0.028 119.628 119.600 0.093 0.000 2.777 264 M HA 0.847 5.329 4.480 0.002 0.000 0.307 264 M C -0.284 176.090 176.300 0.124 0.000 1.228 264 M CA -1.287 54.069 55.300 0.094 0.000 0.871 264 M CB 0.823 33.464 32.600 0.068 0.000 1.721 264 M HN -0.021 nan 8.290 nan 0.000 0.487 265 K N 0.396 120.860 120.400 0.107 0.000 2.218 265 K HA 0.628 4.949 4.320 0.002 0.000 0.276 265 K C -0.687 175.975 176.600 0.104 0.000 1.022 265 K CA -0.393 55.963 56.287 0.115 0.000 0.946 265 K CB 1.294 33.851 32.500 0.094 0.000 1.000 265 K HN 0.727 nan 8.250 nan 0.000 0.468 266 S N 1.661 117.431 115.700 0.117 0.000 2.547 266 S HA 0.260 4.731 4.470 0.002 0.000 0.281 266 S C -1.177 173.474 174.600 0.085 0.000 1.118 266 S CA -0.930 57.326 58.200 0.095 0.000 0.947 266 S CB 1.140 64.403 63.200 0.104 0.000 1.053 266 S HN 0.507 nan 8.310 nan 0.000 0.482 267 R N 2.909 123.440 120.500 0.052 0.000 2.216 267 R HA 0.499 4.841 4.340 0.002 0.000 0.332 267 R C 0.030 176.319 176.300 -0.017 0.000 1.056 267 R CA 0.011 56.129 56.100 0.029 0.000 0.901 267 R CB 0.225 30.535 30.300 0.016 0.000 1.039 267 R HN 0.796 nan 8.270 nan 0.000 0.456 268 G N 1.823 110.614 108.800 -0.015 0.000 2.481 268 G HA2 0.549 4.511 3.960 0.002 0.000 0.315 268 G HA3 0.549 4.511 3.960 0.002 0.000 0.315 268 G C -1.430 173.297 174.900 -0.288 0.000 1.231 268 G CA -0.386 44.598 45.100 -0.193 0.000 0.968 268 G HN 0.363 nan 8.290 nan 0.000 0.482 269 V N 1.307 120.879 119.914 -0.570 0.000 2.531 269 V HA 0.562 4.684 4.120 0.002 0.000 0.301 269 V C -1.287 174.540 176.094 -0.444 0.000 1.034 269 V CA -0.696 61.408 62.300 -0.325 0.000 0.865 269 V CB 1.039 32.696 31.823 -0.278 0.000 0.995 269 V HN 0.690 nan 8.190 nan 0.000 0.424 270 Y N 2.040 122.492 120.300 0.254 0.000 2.512 270 Y HA 0.656 5.207 4.550 0.002 0.000 0.348 270 Y C 0.149 176.276 175.900 0.380 0.000 0.990 270 Y CA -1.108 57.196 58.100 0.340 0.000 1.033 270 Y CB 2.057 40.770 38.460 0.421 0.000 1.259 270 Y HN 0.730 nan 8.280 nan 0.000 0.461 271 E N -0.041 120.477 120.200 0.530 0.000 2.244 271 E HA 0.568 4.919 4.350 0.002 0.000 0.260 271 E C -1.464 175.337 176.600 0.335 0.000 0.884 271 E CA -1.005 55.623 56.400 0.379 0.000 0.777 271 E CB 1.587 31.534 29.700 0.411 0.000 1.197 271 E HN 0.544 nan 8.360 nan 0.000 0.416 272 T N 4.905 119.613 114.554 0.257 0.000 3.410 272 T HA 0.214 4.565 4.350 0.002 0.000 0.328 272 T C -1.916 172.868 174.700 0.141 0.000 1.567 272 T CA -1.181 61.050 62.100 0.218 0.000 1.626 272 T CB 0.835 69.816 68.868 0.188 0.000 0.939 272 T HN 0.368 nan 8.240 nan 0.000 0.656 273 P HA -0.158 nan 4.420 nan 0.000 0.210 273 P C 1.886 179.247 177.300 0.101 0.000 1.185 273 P CA 1.456 64.615 63.100 0.098 0.000 0.924 273 P CB -0.129 31.625 31.700 0.090 0.000 0.786 274 G N -0.428 108.434 108.800 0.102 0.000 2.422 274 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 274 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 274 G C 1.956 176.916 174.900 0.101 0.000 1.146 274 G CA 1.022 46.180 45.100 0.098 0.000 0.769 274 G HN 0.440 nan 8.290 nan 0.000 0.547 275 G N 0.080 108.938 108.800 0.097 0.000 2.422 275 G HA2 -0.112 3.849 3.960 0.002 0.000 0.218 275 G HA3 -0.112 3.849 3.960 0.002 0.000 0.218 275 G C 1.789 176.743 174.900 0.090 0.000 1.146 275 G CA 1.640 46.789 45.100 0.082 0.000 0.769 275 G HN 0.385 nan 8.290 nan 0.000 0.547 276 T N 1.007 115.617 114.554 0.093 0.000 2.951 276 T HA 0.074 4.425 4.350 0.002 0.000 0.268 276 T C 2.329 177.146 174.700 0.196 0.000 1.073 276 T CA 0.465 62.627 62.100 0.105 0.000 1.134 276 T CB -0.010 68.924 68.868 0.109 0.000 0.884 276 T HN 0.249 nan 8.240 nan 0.000 0.479 277 I N 0.563 121.234 120.570 0.168 0.000 2.286 277 I HA -0.044 4.128 4.170 0.002 0.000 0.245 277 I C 2.177 178.402 176.117 0.181 0.000 1.104 277 I CA 0.982 62.389 61.300 0.179 0.000 1.397 277 I CB -0.265 37.809 38.000 0.123 0.000 1.072 277 I HN 0.181 nan 8.210 nan 0.000 0.417 278 L N -0.376 120.940 121.223 0.154 0.000 2.131 278 L HA -0.262 4.079 4.340 0.002 0.000 0.210 278 L C 2.673 179.629 176.870 0.142 0.000 1.092 278 L CA 1.463 56.407 54.840 0.174 0.000 0.759 278 L CB -0.682 41.447 42.059 0.118 0.000 0.903 278 L HN 0.286 nan 8.230 nan 0.000 0.435 279 Y N 0.362 120.635 120.300 -0.045 0.000 2.089 279 Y HA -0.307 4.244 4.550 0.002 0.000 0.282 279 Y C 2.891 178.664 175.900 -0.211 0.000 1.139 279 Y CA 1.871 59.859 58.100 -0.187 0.000 1.123 279 Y CB -0.305 37.950 38.460 -0.342 0.000 0.980 279 Y HN 0.185 nan 8.280 nan 0.000 0.493 280 H N -0.511 118.588 119.070 0.048 0.000 2.389 280 H HA -0.020 4.537 4.556 0.002 0.000 0.299 280 H C 2.342 177.603 175.328 -0.112 0.000 1.081 280 H CA 1.125 57.140 56.048 -0.056 0.000 1.345 280 H CB -0.735 29.065 29.762 0.063 0.000 1.393 280 H HN 0.522 nan 8.280 nan 0.000 0.520 281 A N 1.540 124.412 122.820 0.087 0.000 1.902 281 A HA -0.210 4.111 4.320 0.002 0.000 0.217 281 A C 2.530 179.957 177.584 -0.261 0.000 1.181 281 A CA 1.693 53.773 52.037 0.073 0.000 0.623 281 A CB -0.547 18.644 19.000 0.319 0.000 0.818 281 A HN 0.360 nan 8.150 nan 0.000 0.443 282 R N -0.414 119.832 120.500 -0.424 0.000 2.073 282 R HA -0.133 4.208 4.340 0.002 0.000 0.234 282 R C 2.326 178.257 176.300 -0.615 0.000 1.134 282 R CA 1.678 57.241 56.100 -0.896 0.000 0.952 282 R CB -0.307 29.662 30.300 -0.552 0.000 0.850 282 R HN 0.499 nan 8.270 nan 0.000 0.433 283 R N -0.040 120.180 120.500 -0.466 0.000 2.120 283 R HA -0.060 4.282 4.340 0.002 0.000 0.234 283 R C 2.348 178.497 176.300 -0.252 0.000 1.123 283 R CA 1.147 57.034 56.100 -0.355 0.000 0.975 283 R CB -0.303 29.786 30.300 -0.351 0.000 0.866 283 R HN 0.321 nan 8.270 nan 0.000 0.446 284 A N 0.778 123.467 122.820 -0.217 0.000 1.877 284 A HA -0.115 4.206 4.320 0.002 0.000 0.216 284 A C 2.330 179.804 177.584 -0.183 0.000 1.186 284 A CA 1.390 53.337 52.037 -0.151 0.000 0.620 284 A CB -0.488 18.458 19.000 -0.090 0.000 0.822 284 A HN 0.113 nan 8.150 nan 0.000 0.443 285 V N 0.290 120.041 119.914 -0.271 0.000 2.515 285 V HA -0.227 3.895 4.120 0.002 0.000 0.250 285 V C 2.276 178.229 176.094 -0.235 0.000 1.058 285 V CA 2.081 64.226 62.300 -0.259 0.000 1.064 285 V CB -0.848 30.741 31.823 -0.390 0.000 0.675 285 V HN 0.637 nan 8.190 nan 0.000 0.461 286 E N 0.811 120.848 120.200 -0.272 0.000 2.204 286 E HA -0.155 4.196 4.350 0.002 0.000 0.194 286 E C 2.286 178.798 176.600 -0.148 0.000 0.989 286 E CA 1.345 57.619 56.400 -0.211 0.000 0.824 286 E CB -0.222 29.343 29.700 -0.226 0.000 0.756 286 E HN 0.755 nan 8.360 nan 0.000 0.477 287 S N 0.560 116.176 115.700 -0.140 0.000 2.469 287 S HA -0.081 4.390 4.470 0.002 0.000 0.238 287 S C 1.842 176.390 174.600 -0.086 0.000 0.998 287 S CA 0.735 58.874 58.200 -0.102 0.000 0.957 287 S CB -0.139 62.999 63.200 -0.104 0.000 0.764 287 S HN 0.201 nan 8.310 nan 0.000 0.514 288 L N 0.827 121.995 121.223 -0.091 0.000 2.537 288 L HA 0.164 4.505 4.340 0.002 0.000 0.224 288 L C 2.629 179.472 176.870 -0.045 0.000 1.065 288 L CA 0.976 55.784 54.840 -0.053 0.000 0.860 288 L CB -0.360 41.666 42.059 -0.055 0.000 1.086 288 L HN 0.497 nan 8.230 nan 0.000 0.482 289 T N -2.503 112.003 114.554 -0.080 0.000 3.037 289 T HA 0.248 4.599 4.350 0.002 0.000 0.252 289 T C 0.735 175.379 174.700 -0.092 0.000 1.073 289 T CA -0.001 62.048 62.100 -0.084 0.000 1.091 289 T CB 0.050 68.854 68.868 -0.108 0.000 0.935 289 T HN -0.038 nan 8.240 nan 0.000 0.488 290 L N 2.416 123.581 121.223 -0.098 0.000 2.322 290 L HA 0.447 4.789 4.340 0.002 0.000 0.279 290 L C 0.184 177.003 176.870 -0.084 0.000 1.036 290 L CA -1.062 53.720 54.840 -0.096 0.000 0.807 290 L CB 1.311 43.308 42.059 -0.103 0.000 1.226 290 L HN 0.282 nan 8.230 nan 0.000 0.433 291 D N 2.687 123.038 120.400 -0.082 0.000 2.372 291 D HA -0.009 4.632 4.640 0.002 0.000 0.243 291 D C 1.020 177.243 176.300 -0.128 0.000 1.121 291 D CA -0.199 53.750 54.000 -0.086 0.000 0.898 291 D CB 1.292 42.051 40.800 -0.069 0.000 1.202 291 D HN 0.521 nan 8.370 nan 0.000 0.428 292 R N 2.213 122.610 120.500 -0.172 0.000 2.115 292 R HA -0.201 4.140 4.340 0.002 0.000 0.239 292 R C 1.571 177.584 176.300 -0.480 0.000 1.133 292 R CA 1.665 57.559 56.100 -0.343 0.000 0.935 292 R CB -0.001 30.117 30.300 -0.303 0.000 0.853 292 R HN 0.541 nan 8.270 nan 0.000 0.433 293 E N 0.033 120.076 120.200 -0.261 0.000 2.110 293 E HA -0.135 4.217 4.350 0.002 0.000 0.193 293 E C 2.136 178.714 176.600 -0.037 0.000 0.988 293 E CA 1.099 57.418 56.400 -0.135 0.000 0.804 293 E CB -0.279 29.393 29.700 -0.047 0.000 0.745 293 E HN 0.249 nan 8.360 nan 0.000 0.458 294 V N 1.645 121.541 119.914 -0.031 0.000 2.295 294 V HA -0.243 3.878 4.120 0.002 0.000 0.246 294 V C 2.504 178.636 176.094 0.063 0.000 1.049 294 V CA 1.595 63.917 62.300 0.037 0.000 1.024 294 V CB -0.560 31.264 31.823 0.000 0.000 0.648 294 V HN 0.175 nan 8.190 nan 0.000 0.447 295 L N -0.050 121.171 121.223 -0.005 0.000 2.042 295 L HA -0.224 4.117 4.340 0.002 0.000 0.210 295 L C 2.367 179.335 176.870 0.164 0.000 1.076 295 L CA 2.158 57.023 54.840 0.042 0.000 0.749 295 L CB -0.935 41.119 42.059 -0.008 0.000 0.893 295 L HN 0.460 nan 8.230 nan 0.000 0.432 296 H N -1.857 117.234 119.070 0.034 0.000 2.387 296 H HA -0.181 4.377 4.556 0.002 0.000 0.299 296 H C 2.114 177.469 175.328 0.046 0.000 1.090 296 H CA 1.038 57.105 56.048 0.031 0.000 1.332 296 H CB 0.249 30.023 29.762 0.021 0.000 1.386 296 H HN 0.430 nan 8.280 nan 0.000 0.516 297 Q N 1.021 120.935 119.800 0.190 0.000 2.083 297 Q HA -0.105 4.236 4.340 0.002 0.000 0.198 297 Q C 2.377 178.473 176.000 0.161 0.000 0.969 297 Q CA 0.951 56.829 55.803 0.125 0.000 0.838 297 Q CB -0.008 28.794 28.738 0.106 0.000 0.900 297 Q HN 0.092 nan 8.270 nan 0.000 0.436 298 R N 0.510 121.181 120.500 0.285 0.000 2.091 298 R HA -0.145 4.196 4.340 0.002 0.000 0.238 298 R C 1.121 177.609 176.300 0.314 0.000 1.136 298 R CA 1.962 58.318 56.100 0.427 0.000 0.959 298 R CB -0.673 29.834 30.300 0.345 0.000 0.856 298 R HN 0.355 nan 8.270 nan 0.000 0.437 299 D N 0.016 120.527 120.400 0.184 0.000 2.178 299 D HA -0.117 4.524 4.640 0.002 0.000 0.201 299 D C 1.832 178.188 176.300 0.094 0.000 0.980 299 D CA 1.076 55.144 54.000 0.114 0.000 0.842 299 D CB -0.079 40.766 40.800 0.075 0.000 0.948 299 D HN 0.259 nan 8.370 nan 0.000 0.472 300 M N -0.601 119.051 119.600 0.086 0.000 2.492 300 M HA 0.040 4.521 4.480 0.002 0.000 0.262 300 M C 1.461 177.799 176.300 0.063 0.000 1.090 300 M CA 0.557 55.886 55.300 0.047 0.000 1.110 300 M CB 0.342 32.953 32.600 0.018 0.000 1.407 300 M HN 0.001 nan 8.290 nan 0.000 0.470 301 L N -1.914 119.383 121.223 0.124 0.000 2.513 301 L HA 0.055 4.396 4.340 0.002 0.000 0.222 301 L C 2.300 179.387 176.870 0.363 0.000 1.096 301 L CA 0.034 54.978 54.840 0.174 0.000 0.857 301 L CB -0.189 41.895 42.059 0.042 0.000 1.026 301 L HN 0.120 nan 8.230 nan 0.000 0.469 302 S N 0.844 116.726 115.700 0.303 0.000 2.365 302 S HA -0.121 4.350 4.470 0.002 0.000 0.225 302 S C -0.523 174.157 174.600 0.134 0.000 1.039 302 S CA 1.639 59.924 58.200 0.142 0.000 1.033 302 S CB -0.909 62.297 63.200 0.010 0.000 0.887 302 S HN 0.262 nan 8.310 nan 0.000 0.447 303 P HA -0.132 nan 4.420 nan 0.000 0.216 303 P C 1.390 178.734 177.300 0.073 0.000 1.153 303 P CA 1.235 64.359 63.100 0.041 0.000 0.858 303 P CB 0.047 31.747 31.700 -0.001 0.000 0.789 304 K N -0.889 119.576 120.400 0.108 0.000 2.026 304 K HA -0.194 4.127 4.320 0.002 0.000 0.208 304 K C 2.191 178.875 176.600 0.140 0.000 1.048 304 K CA 1.498 57.843 56.287 0.097 0.000 0.929 304 K CB -1.548 31.006 32.500 0.091 0.000 0.713 304 K HN 0.056 nan 8.250 nan 0.000 0.439 305 Y N 0.393 120.765 120.300 0.120 0.000 2.207 305 Y HA -0.220 4.331 4.550 0.002 0.000 0.287 305 Y C 1.901 177.838 175.900 0.062 0.000 1.156 305 Y CA 1.958 60.141 58.100 0.137 0.000 1.182 305 Y CB -0.491 38.097 38.460 0.213 0.000 0.979 305 Y HN 0.167 nan 8.280 nan 0.000 0.521 306 A N 0.850 123.810 122.820 0.233 0.000 1.883 306 A HA -0.267 4.054 4.320 0.002 0.000 0.217 306 A C 2.103 179.726 177.584 0.065 0.000 1.186 306 A CA 2.046 54.174 52.037 0.152 0.000 0.624 306 A CB -0.918 18.169 19.000 0.144 0.000 0.822 306 A HN 0.749 nan 8.150 nan 0.000 0.444 307 E N -0.034 120.171 120.200 0.009 0.000 2.208 307 E HA -0.071 4.280 4.350 0.002 0.000 0.193 307 E C 1.874 178.222 176.600 -0.420 0.000 0.988 307 E CA 0.826 57.060 56.400 -0.277 0.000 0.828 307 E CB -0.462 29.028 29.700 -0.350 0.000 0.763 307 E HN 0.578 nan 8.360 nan 0.000 0.478 308 L N 1.132 122.248 121.223 -0.178 0.000 2.017 308 L HA -0.180 4.161 4.340 0.002 0.000 0.208 308 L C 2.587 179.453 176.870 -0.006 0.000 1.073 308 L CA 1.086 55.889 54.840 -0.063 0.000 0.745 308 L CB -0.420 41.562 42.059 -0.127 0.000 0.894 308 L HN 0.112 nan 8.230 nan 0.000 0.432 309 V N -1.093 118.755 119.914 -0.110 0.000 2.295 309 V HA -0.337 3.785 4.120 0.002 0.000 0.246 309 V C 2.204 178.262 176.094 -0.060 0.000 1.049 309 V CA 1.847 64.125 62.300 -0.036 0.000 1.024 309 V CB -0.756 31.039 31.823 -0.047 0.000 0.648 309 V HN 0.379 nan 8.190 nan 0.000 0.447 310 Y N 0.129 120.259 120.300 -0.283 0.000 2.128 310 Y HA -0.283 4.268 4.550 0.002 0.000 0.284 310 Y C 2.413 178.205 175.900 -0.180 0.000 1.154 310 Y CA 1.855 59.733 58.100 -0.371 0.000 1.149 310 Y CB -0.360 37.558 38.460 -0.903 0.000 0.976 310 Y HN 0.294 nan 8.280 nan 0.000 0.505 311 Y N -0.316 119.874 120.300 -0.184 0.000 2.439 311 Y HA 0.153 4.704 4.550 0.002 0.000 0.292 311 Y C 2.229 177.914 175.900 -0.359 0.000 1.130 311 Y CA 0.563 58.414 58.100 -0.415 0.000 1.254 311 Y CB -0.679 37.324 38.460 -0.762 0.000 1.000 311 Y HN 0.297 nan 8.280 nan 0.000 0.554 312 G N -1.630 107.105 108.800 -0.108 0.000 2.154 312 G HA2 -0.241 3.721 3.960 0.002 0.000 0.186 312 G HA3 -0.241 3.721 3.960 0.002 0.000 0.186 312 G C 0.098 174.872 174.900 -0.211 0.000 1.000 312 G CA -0.402 44.585 45.100 -0.189 0.000 0.664 312 G HN 0.231 nan 8.290 nan 0.000 0.513 313 F N 0.994 120.977 119.950 0.055 0.000 2.871 313 F HA 0.352 4.880 4.527 0.002 0.000 0.317 313 F C 1.690 177.510 175.800 0.033 0.000 1.193 313 F CA -0.604 57.434 58.000 0.063 0.000 1.311 313 F CB -0.115 38.901 39.000 0.026 0.000 1.380 313 F HN 0.404 nan 8.300 nan 0.000 0.557 314 W N -0.168 121.110 121.300 -0.037 0.000 2.408 314 W HA -0.176 4.485 4.660 0.002 0.000 0.311 314 W C 0.284 176.667 176.519 -0.227 0.000 1.190 314 W CA 1.416 58.639 57.345 -0.203 0.000 1.321 314 W CB -0.303 28.965 29.460 -0.320 0.000 1.143 314 W HN 0.172 nan 8.180 nan 0.000 0.501 315 Y N 0.949 121.327 120.300 0.130 0.000 2.955 315 Y HA 0.422 4.973 4.550 0.002 0.000 0.386 315 Y C 0.545 176.480 175.900 0.058 0.000 1.069 315 Y CA -0.285 57.835 58.100 0.032 0.000 1.764 315 Y CB -0.694 37.849 38.460 0.139 0.000 1.646 315 Y HN -0.159 nan 8.280 nan 0.000 0.486 316 A N 1.048 123.944 122.820 0.127 0.000 2.350 316 A HA 0.458 4.780 4.320 0.002 0.000 0.324 316 A C -1.672 175.939 177.584 0.046 0.000 1.118 316 A CA -1.878 50.258 52.037 0.165 0.000 0.783 316 A CB 1.184 20.365 19.000 0.301 0.000 1.236 316 A HN 0.124 nan 8.150 nan 0.000 0.457 317 P HA -0.193 nan 4.420 nan 0.000 0.219 317 P C 0.470 177.757 177.300 -0.022 0.000 1.146 317 P CA 1.451 64.555 63.100 0.007 0.000 0.808 317 P CB 0.324 32.036 31.700 0.019 0.000 0.779 318 E N 0.178 120.361 120.200 -0.028 0.000 2.047 318 E HA -0.137 4.214 4.350 0.002 0.000 0.191 318 E C 2.408 178.984 176.600 -0.041 0.000 0.987 318 E CA 0.841 57.213 56.400 -0.047 0.000 0.799 318 E CB -0.813 28.838 29.700 -0.081 0.000 0.752 318 E HN 0.150 nan 8.360 nan 0.000 0.449 319 R N 1.317 121.773 120.500 -0.074 0.000 2.066 319 R HA -0.134 4.208 4.340 0.002 0.000 0.232 319 R C 1.719 177.965 176.300 -0.090 0.000 1.131 319 R CA 1.532 57.560 56.100 -0.119 0.000 0.955 319 R CB -0.097 30.024 30.300 -0.298 0.000 0.851 319 R HN 0.286 nan 8.270 nan 0.000 0.432 320 E N 0.016 120.127 120.200 -0.147 0.000 2.265 320 E HA -0.134 4.217 4.350 0.002 0.000 0.196 320 E C 1.848 178.425 176.600 -0.039 0.000 0.996 320 E CA 0.951 57.277 56.400 -0.124 0.000 0.832 320 E CB -0.016 29.614 29.700 -0.117 0.000 0.756 320 E HN 0.429 nan 8.360 nan 0.000 0.491 321 A N 1.473 124.277 122.820 -0.027 0.000 1.855 321 A HA -0.071 4.251 4.320 0.002 0.000 0.213 321 A C 2.200 179.777 177.584 -0.013 0.000 1.195 321 A CA 0.660 52.683 52.037 -0.023 0.000 0.610 321 A CB -0.558 18.421 19.000 -0.035 0.000 0.837 321 A HN 0.111 nan 8.150 nan 0.000 0.444 322 L N -0.761 120.470 121.223 0.014 0.000 2.083 322 L HA -0.239 4.102 4.340 0.002 0.000 0.209 322 L C 2.842 179.745 176.870 0.055 0.000 1.083 322 L CA 1.714 56.547 54.840 -0.011 0.000 0.752 322 L CB -0.420 41.752 42.059 0.188 0.000 0.899 322 L HN 0.498 nan 8.230 nan 0.000 0.433 323 Q N 0.195 120.121 119.800 0.210 0.000 2.170 323 Q HA -0.179 4.162 4.340 0.002 0.000 0.203 323 Q C 2.157 178.223 176.000 0.109 0.000 0.976 323 Q CA 1.862 57.806 55.803 0.235 0.000 0.858 323 Q CB -0.150 28.660 28.738 0.119 0.000 0.907 323 Q HN 0.458 nan 8.270 nan 0.000 0.433 324 A N -0.822 122.026 122.820 0.048 0.000 1.969 324 A HA -0.171 4.150 4.320 0.002 0.000 0.218 324 A C 1.913 179.510 177.584 0.022 0.000 1.169 324 A CA 1.388 53.441 52.037 0.027 0.000 0.635 324 A CB -0.886 18.119 19.000 0.008 0.000 0.810 324 A HN 0.629 nan 8.150 nan 0.000 0.445 325 Y N -0.585 119.623 120.300 -0.153 0.000 2.153 325 Y HA -0.132 4.419 4.550 0.002 0.000 0.289 325 Y C 1.944 177.757 175.900 -0.145 0.000 1.127 325 Y CA 1.694 59.658 58.100 -0.226 0.000 1.131 325 Y CB -0.567 37.632 38.460 -0.436 0.000 0.995 325 Y HN 0.278 nan 8.280 nan 0.000 0.505 326 F N 0.625 120.524 119.950 -0.085 0.000 2.161 326 F HA -0.244 4.284 4.527 0.002 0.000 0.300 326 F C 2.107 177.783 175.800 -0.206 0.000 1.089 326 F CA 1.258 59.132 58.000 -0.210 0.000 1.282 326 F CB -0.321 38.569 39.000 -0.185 0.000 1.010 326 F HN 0.093 nan 8.300 nan 0.000 0.485 327 D N -1.117 119.316 120.400 0.055 0.000 2.144 327 D HA -0.200 4.441 4.640 0.002 0.000 0.200 327 D C 1.872 178.140 176.300 -0.053 0.000 0.978 327 D CA 1.409 55.410 54.000 0.002 0.000 0.833 327 D CB -0.613 40.203 40.800 0.026 0.000 0.961 327 D HN 0.349 nan 8.370 nan 0.000 0.470 328 H N 0.258 119.233 119.070 -0.159 0.000 2.319 328 H HA -0.078 4.479 4.556 0.002 0.000 0.299 328 H C 1.862 177.061 175.328 -0.215 0.000 1.092 328 H CA 1.682 57.623 56.048 -0.179 0.000 1.302 328 H CB -0.136 29.504 29.762 -0.203 0.000 1.373 328 H HN -0.066 nan 8.280 nan 0.000 0.497 329 V N 0.590 120.349 119.914 -0.258 0.000 2.323 329 V HA -0.173 3.948 4.120 0.002 0.000 0.244 329 V C 2.706 178.662 176.094 -0.230 0.000 1.041 329 V CA 1.522 63.657 62.300 -0.275 0.000 1.025 329 V CB -1.150 30.500 31.823 -0.289 0.000 0.656 329 V HN 0.694 nan 8.190 nan 0.000 0.451 330 A N -0.229 122.484 122.820 -0.177 0.000 2.125 330 A HA -0.235 4.086 4.320 0.002 0.000 0.219 330 A C 2.342 179.817 177.584 -0.182 0.000 1.156 330 A CA 1.694 53.635 52.037 -0.159 0.000 0.671 330 A CB -0.663 18.270 19.000 -0.113 0.000 0.794 330 A HN 0.482 nan 8.150 nan 0.000 0.459 331 R N -0.076 120.294 120.500 -0.216 0.000 2.152 331 R HA -0.079 4.262 4.340 0.002 0.000 0.232 331 R C 1.416 177.560 176.300 -0.261 0.000 1.117 331 R CA 1.542 57.498 56.100 -0.241 0.000 0.981 331 R CB -0.129 30.014 30.300 -0.261 0.000 0.870 331 R HN 0.492 nan 8.270 nan 0.000 0.451 332 S N -0.278 115.278 115.700 -0.241 0.000 2.593 332 S HA 0.075 4.546 4.470 0.002 0.000 0.217 332 S C 0.266 174.758 174.600 -0.181 0.000 0.966 332 S CA -0.058 58.018 58.200 -0.207 0.000 0.914 332 S CB 0.808 63.895 63.200 -0.188 0.000 0.776 332 S HN 0.002 nan 8.310 nan 0.000 0.523 333 V N 3.688 123.490 119.914 -0.186 0.000 2.229 333 V HA 0.202 4.323 4.120 0.002 0.000 0.245 333 V C -0.029 176.001 176.094 -0.107 0.000 1.243 333 V CA 0.162 62.357 62.300 -0.174 0.000 1.176 333 V CB -0.659 31.033 31.823 -0.219 0.000 1.323 333 V HN 0.203 nan 8.190 nan 0.000 0.499 334 T N 3.050 117.554 114.554 -0.084 0.000 2.847 334 T HA 0.795 5.146 4.350 0.002 0.000 0.291 334 T C 0.388 175.109 174.700 0.035 0.000 0.998 334 T CA -0.019 62.081 62.100 -0.001 0.000 0.967 334 T CB 1.714 70.556 68.868 -0.043 0.000 0.954 334 T HN 0.929 nan 8.240 nan 0.000 0.441 335 G N 1.299 110.161 108.800 0.104 0.000 2.333 335 G HA2 0.453 4.415 3.960 0.002 0.000 0.288 335 G HA3 0.453 4.415 3.960 0.002 0.000 0.288 335 G C -2.150 172.830 174.900 0.133 0.000 1.286 335 G CA -0.561 44.587 45.100 0.080 0.000 0.865 335 G HN 0.694 nan 8.290 nan 0.000 0.506 336 V N 0.207 120.176 119.914 0.092 0.000 2.656 336 V HA 0.817 4.938 4.120 0.002 0.000 0.307 336 V C 0.349 176.494 176.094 0.085 0.000 1.051 336 V CA -0.084 62.286 62.300 0.117 0.000 0.893 336 V CB 1.457 33.328 31.823 0.080 0.000 0.999 336 V HN 1.767 nan 8.190 nan 0.000 0.426 337 A N 4.275 127.171 122.820 0.126 0.000 2.337 337 A HA 0.881 5.203 4.320 0.002 0.000 0.329 337 A C -0.365 177.275 177.584 0.093 0.000 1.146 337 A CA -0.725 51.363 52.037 0.085 0.000 0.800 337 A CB 1.081 20.141 19.000 0.100 0.000 1.220 337 A HN 0.830 nan 8.150 nan 0.000 0.472 338 R N 2.150 122.696 120.500 0.077 0.000 2.360 338 R HA 0.630 4.971 4.340 0.002 0.000 0.318 338 R C -1.826 174.541 176.300 0.112 0.000 0.950 338 R CA -0.399 55.762 56.100 0.103 0.000 0.837 338 R CB 0.552 30.910 30.300 0.097 0.000 1.165 338 R HN 0.625 nan 8.270 nan 0.000 0.458 339 L N 3.086 124.377 121.223 0.113 0.000 2.341 339 L HA 0.538 4.879 4.340 0.002 0.000 0.267 339 L C -0.513 176.358 176.870 0.001 0.000 1.009 339 L CA -0.646 54.236 54.840 0.070 0.000 0.819 339 L CB 1.864 43.958 42.059 0.059 0.000 1.323 339 L HN 0.474 nan 8.230 nan 0.000 0.425 340 K N 2.682 123.034 120.400 -0.079 0.000 2.425 340 K HA 0.582 4.903 4.320 0.002 0.000 0.259 340 K C -1.480 175.045 176.600 -0.125 0.000 0.978 340 K CA -0.420 55.668 56.287 -0.331 0.000 0.883 340 K CB 0.720 32.924 32.500 -0.492 0.000 1.110 340 K HN 0.566 nan 8.250 nan 0.000 0.436 341 L N 4.991 126.074 121.223 -0.233 0.000 2.276 341 L HA 0.399 4.740 4.340 0.002 0.000 0.286 341 L C -0.851 175.927 176.870 -0.153 0.000 1.061 341 L CA -0.946 53.760 54.840 -0.222 0.000 0.807 341 L CB 0.424 42.217 42.059 -0.444 0.000 1.177 341 L HN 0.617 nan 8.230 nan 0.000 0.429 342 Y N 3.551 123.820 120.300 -0.052 0.000 2.287 342 Y HA 0.193 4.744 4.550 0.002 0.000 0.321 342 Y C -0.507 175.465 175.900 0.120 0.000 1.173 342 Y CA -1.462 56.677 58.100 0.065 0.000 1.124 342 Y CB 0.990 39.480 38.460 0.050 0.000 1.201 342 Y HN 0.558 nan 8.280 nan 0.000 0.421 343 K N 5.017 125.161 120.400 -0.427 0.000 4.418 343 K HA -0.203 4.118 4.320 0.002 0.000 0.285 343 K C 0.934 177.419 176.600 -0.192 0.000 0.874 343 K CA 1.277 57.324 56.287 -0.400 0.000 0.844 343 K CB -1.373 30.705 32.500 -0.703 0.000 1.691 343 K HN 1.459 nan 8.250 nan 0.000 0.433 344 G N -0.220 108.514 108.800 -0.109 0.000 2.168 344 G HA2 -0.334 3.627 3.960 0.002 0.000 0.263 344 G HA3 -0.334 3.627 3.960 0.002 0.000 0.263 344 G C -0.071 174.771 174.900 -0.098 0.000 0.977 344 G CA 0.459 45.497 45.100 -0.104 0.000 0.659 344 G HN 0.533 nan 8.290 nan 0.000 0.533 345 N N -0.997 117.650 118.700 -0.088 0.000 2.312 345 N HA 0.700 5.442 4.740 0.002 0.000 0.296 345 N C -0.778 174.592 175.510 -0.234 0.000 1.193 345 N CA -0.349 52.577 53.050 -0.206 0.000 0.773 345 N CB 2.308 40.618 38.487 -0.296 0.000 1.435 345 N HN 0.131 nan 8.380 nan 0.000 0.484 346 V N 2.706 122.377 119.914 -0.406 0.000 2.444 346 V HA 0.458 4.579 4.120 0.002 0.000 0.294 346 V C -1.350 174.452 176.094 -0.488 0.000 1.022 346 V CA -0.569 61.558 62.300 -0.289 0.000 0.850 346 V CB 0.885 32.626 31.823 -0.136 0.000 0.992 346 V HN 0.514 nan 8.190 nan 0.000 0.426 347 Y N 2.825 123.049 120.300 -0.128 0.000 2.350 347 Y HA 0.534 5.085 4.550 0.002 0.000 0.338 347 Y C 0.112 175.955 175.900 -0.095 0.000 0.961 347 Y CA -0.975 57.051 58.100 -0.123 0.000 1.100 347 Y CB 1.970 40.370 38.460 -0.099 0.000 1.179 347 Y HN 0.360 nan 8.280 nan 0.000 0.454 348 V N 4.850 124.792 119.914 0.047 0.000 2.470 348 V HA 0.048 4.170 4.120 0.002 0.000 0.276 348 V C 0.738 176.867 176.094 0.059 0.000 1.040 348 V CA 0.171 62.494 62.300 0.038 0.000 1.008 348 V CB 0.799 32.627 31.823 0.008 0.000 0.990 348 V HN 0.829 nan 8.190 nan 0.000 0.477 349 V N 2.045 122.000 119.914 0.068 0.000 3.556 349 V HA 0.772 4.893 4.120 0.002 0.000 0.287 349 V C 0.603 176.724 176.094 0.046 0.000 1.422 349 V CA 0.636 62.978 62.300 0.071 0.000 1.038 349 V CB 0.205 32.111 31.823 0.139 0.000 0.850 349 V HN 0.971 nan 8.190 nan 0.000 0.437 350 G N 0.979 109.799 108.800 0.033 0.000 2.411 350 G HA2 0.624 4.585 3.960 0.002 0.000 0.295 350 G HA3 0.624 4.585 3.960 0.002 0.000 0.295 350 G C -1.652 173.246 174.900 -0.003 0.000 1.542 350 G CA -0.509 44.593 45.100 0.003 0.000 0.814 350 G HN 0.627 nan 8.290 nan 0.000 0.557 351 R N 0.059 120.540 120.500 -0.031 0.000 2.663 351 R HA 0.754 5.095 4.340 0.002 0.000 0.267 351 R C -1.351 174.926 176.300 -0.038 0.000 1.038 351 R CA -0.986 55.095 56.100 -0.032 0.000 0.886 351 R CB 1.331 31.595 30.300 -0.060 0.000 1.249 351 R HN 1.024 nan 8.270 nan 0.000 0.463 352 K N 0.650 121.040 120.400 -0.016 0.000 2.536 352 K HA 0.890 5.212 4.320 0.002 0.000 0.269 352 K C -1.636 174.966 176.600 0.003 0.000 0.965 352 K CA -0.928 55.355 56.287 -0.006 0.000 0.860 352 K CB 2.649 35.154 32.500 0.009 0.000 1.423 352 K HN 0.799 nan 8.250 nan 0.000 0.438 353 A N 1.714 124.539 122.820 0.008 0.000 2.540 353 A HA 0.489 4.810 4.320 0.002 0.000 0.297 353 A C -2.528 175.067 177.584 0.018 0.000 1.056 353 A CA -1.266 50.778 52.037 0.011 0.000 0.700 353 A CB 1.542 20.535 19.000 -0.012 0.000 1.280 353 A HN 0.575 nan 8.150 nan 0.000 0.398 354 P HA -0.144 nan 4.420 nan 0.000 0.216 354 P C 0.387 177.696 177.300 0.015 0.000 1.154 354 P CA 1.569 64.685 63.100 0.026 0.000 0.865 354 P CB 0.196 31.920 31.700 0.039 0.000 0.789 355 K N -0.773 119.629 120.400 0.004 0.000 3.010 355 K HA 0.233 4.554 4.320 0.002 0.000 0.211 355 K C 0.134 176.730 176.600 -0.007 0.000 1.146 355 K CA -0.217 56.067 56.287 -0.006 0.000 1.070 355 K CB 0.476 32.964 32.500 -0.020 0.000 0.908 355 K HN -0.038 nan 8.250 nan 0.000 0.463 356 S N 0.661 116.366 115.700 0.009 0.000 2.563 356 S HA 0.068 4.539 4.470 0.002 0.000 0.284 356 S C 0.963 175.583 174.600 0.033 0.000 1.331 356 S CA -0.250 57.964 58.200 0.024 0.000 1.047 356 S CB 0.412 63.646 63.200 0.057 0.000 0.859 356 S HN 0.413 nan 8.310 nan 0.000 0.514 357 L N 3.558 124.805 121.223 0.040 0.000 2.607 357 L HA 0.273 4.615 4.340 0.002 0.000 0.228 357 L C 0.120 177.032 176.870 0.070 0.000 1.123 357 L CA -0.209 54.649 54.840 0.030 0.000 0.890 357 L CB -0.230 41.832 42.059 0.005 0.000 1.103 357 L HN 0.680 nan 8.230 nan 0.000 0.468 358 Y N 1.824 122.106 120.300 -0.030 0.000 2.309 358 Y HA 0.421 4.972 4.550 0.002 0.000 0.327 358 Y C 0.039 175.929 175.900 -0.018 0.000 1.172 358 Y CA -0.497 57.589 58.100 -0.024 0.000 1.280 358 Y CB 0.567 39.013 38.460 -0.022 0.000 1.234 358 Y HN -0.027 nan 8.280 nan 0.000 0.512 359 R N 5.006 125.078 120.500 -0.712 0.000 2.549 359 R HA 0.053 4.394 4.340 0.002 0.000 0.291 359 R C 0.120 176.013 176.300 -0.679 0.000 1.164 359 R CA -0.501 55.289 56.100 -0.515 0.000 0.973 359 R CB 1.379 31.537 30.300 -0.237 0.000 1.210 359 R HN 0.857 nan 8.270 nan 0.000 0.422 360 Q N 2.049 121.499 119.800 -0.582 0.000 2.561 360 Q HA -0.140 4.201 4.340 0.002 0.000 0.217 360 Q C -0.262 175.624 176.000 -0.191 0.000 0.980 360 Q CA 2.080 57.675 55.803 -0.347 0.000 0.927 360 Q CB 0.195 28.870 28.738 -0.104 0.000 0.980 360 Q HN 0.619 nan 8.270 nan 0.000 0.525 361 D N 0.351 120.641 120.400 -0.183 0.000 2.271 361 D HA -0.098 4.544 4.640 0.002 0.000 0.206 361 D C 1.731 177.967 176.300 -0.106 0.000 0.967 361 D CA 0.368 54.298 54.000 -0.116 0.000 0.867 361 D CB -0.257 40.486 40.800 -0.095 0.000 0.960 361 D HN 0.303 nan 8.370 nan 0.000 0.509 362 L N 0.592 121.744 121.223 -0.120 0.000 2.395 362 L HA 0.021 4.362 4.340 0.002 0.000 0.218 362 L C 1.849 178.691 176.870 -0.046 0.000 1.130 362 L CA 0.508 55.310 54.840 -0.063 0.000 0.826 362 L CB 0.020 42.054 42.059 -0.042 0.000 0.941 362 L HN 0.195 nan 8.230 nan 0.000 0.451 363 V N -7.026 112.840 119.914 -0.079 0.000 3.605 363 V HA 0.225 4.346 4.120 0.002 0.000 0.284 363 V C 1.242 177.313 176.094 -0.038 0.000 1.386 363 V CA -0.301 61.976 62.300 -0.039 0.000 1.053 363 V CB 0.456 32.267 31.823 -0.021 0.000 0.857 363 V HN 0.124 nan 8.190 nan 0.000 0.436 371 Y N 0.230 120.502 120.300 -0.047 0.000 2.598 371 Y HA 0.558 5.110 4.550 0.002 0.000 0.333 371 Y C -1.831 174.045 175.900 -0.040 0.000 1.196 371 Y CA -1.193 56.879 58.100 -0.047 0.000 1.145 371 Y CB 0.778 39.198 38.460 -0.068 0.000 1.349 371 Y HN 0.493 nan 8.280 nan 0.000 0.469 372 D N 1.659 121.952 120.400 -0.178 0.000 2.585 372 D HA 0.337 4.978 4.640 0.002 0.000 0.254 372 D C 0.461 176.666 176.300 -0.159 0.000 1.067 372 D CA -0.628 53.176 54.000 -0.328 0.000 1.090 372 D CB 0.887 41.606 40.800 -0.135 0.000 1.408 372 D HN 0.417 nan 8.370 nan 0.000 0.554 373 Q N 0.168 119.893 119.800 -0.125 0.000 1.978 373 Q HA -0.271 4.071 4.340 0.002 0.000 0.211 373 Q C 1.762 177.809 176.000 0.079 0.000 1.013 373 Q CA 1.932 57.731 55.803 -0.007 0.000 0.869 373 Q CB -0.822 27.904 28.738 -0.021 0.000 0.953 373 Q HN 0.550 nan 8.270 nan 0.000 0.415 374 K N 0.992 121.424 120.400 0.053 0.000 2.107 374 K HA -0.199 4.122 4.320 0.002 0.000 0.211 374 K C 1.568 178.232 176.600 0.107 0.000 1.049 374 K CA 1.900 58.227 56.287 0.067 0.000 0.927 374 K CB -0.342 32.184 32.500 0.045 0.000 0.714 374 K HN 0.192 nan 8.250 nan 0.000 0.452 375 D N -0.419 120.071 120.400 0.150 0.000 2.104 375 D HA -0.160 4.482 4.640 0.002 0.000 0.194 375 D C 1.768 178.171 176.300 0.172 0.000 0.994 375 D CA 1.630 55.733 54.000 0.173 0.000 0.830 375 D CB -0.462 40.493 40.800 0.259 0.000 0.959 375 D HN 0.354 nan 8.370 nan 0.000 0.452 376 A N 0.853 123.813 122.820 0.234 0.000 1.940 376 A HA -0.249 4.072 4.320 0.002 0.000 0.219 376 A C 2.108 179.810 177.584 0.197 0.000 1.176 376 A CA 1.891 54.044 52.037 0.192 0.000 0.631 376 A CB -0.576 18.569 19.000 0.242 0.000 0.814 376 A HN 0.298 nan 8.150 nan 0.000 0.446 377 E N -0.665 119.624 120.200 0.149 0.000 2.031 377 E HA -0.125 4.227 4.350 0.002 0.000 0.193 377 E C 2.153 178.816 176.600 0.104 0.000 0.994 377 E CA 1.037 57.502 56.400 0.109 0.000 0.800 377 E CB -0.433 29.313 29.700 0.077 0.000 0.752 377 E HN 0.512 nan 8.360 nan 0.000 0.447 378 G N 0.476 109.341 108.800 0.109 0.000 2.422 378 G HA2 -0.298 3.663 3.960 0.002 0.000 0.218 378 G HA3 -0.298 3.663 3.960 0.002 0.000 0.218 378 G C 1.363 176.328 174.900 0.107 0.000 1.146 378 G CA 0.702 45.855 45.100 0.089 0.000 0.769 378 G HN 0.361 nan 8.290 nan 0.000 0.547 379 F N 1.472 121.419 119.950 -0.005 0.000 2.095 379 F HA -0.051 4.477 4.527 0.002 0.000 0.298 379 F C 2.478 178.270 175.800 -0.013 0.000 1.104 379 F CA 1.282 59.269 58.000 -0.021 0.000 1.232 379 F CB -0.204 38.768 39.000 -0.047 0.000 0.987 379 F HN 0.108 nan 8.300 nan 0.000 0.475 380 I N 0.079 120.678 120.570 0.049 0.000 2.226 380 I HA -0.309 3.862 4.170 0.002 0.000 0.245 380 I C 2.400 178.458 176.117 -0.099 0.000 1.100 380 I CA 1.080 62.346 61.300 -0.055 0.000 1.374 380 I CB -0.514 37.518 38.000 0.053 0.000 1.057 380 I HN 0.058 nan 8.210 nan 0.000 0.413 381 K N 0.707 121.078 120.400 -0.047 0.000 2.009 381 K HA -0.129 4.193 4.320 0.002 0.000 0.210 381 K C 2.057 178.608 176.600 -0.081 0.000 1.049 381 K CA 1.404 57.663 56.287 -0.046 0.000 0.929 381 K CB -0.480 32.011 32.500 -0.015 0.000 0.714 381 K HN 0.245 nan 8.250 nan 0.000 0.440 382 I N 1.934 122.441 120.570 -0.104 0.000 2.208 382 I HA -0.242 3.929 4.170 0.002 0.000 0.245 382 I C 2.244 178.255 176.117 -0.176 0.000 1.097 382 I CA 1.382 62.610 61.300 -0.120 0.000 1.363 382 I CB -0.998 36.934 38.000 -0.112 0.000 1.051 382 I HN 0.245 nan 8.210 nan 0.000 0.413 383 Q N 0.248 119.876 119.800 -0.287 0.000 2.230 383 Q HA 0.004 4.345 4.340 0.002 0.000 0.202 383 Q C 2.252 178.150 176.000 -0.170 0.000 0.963 383 Q CA 1.439 57.063 55.803 -0.298 0.000 0.866 383 Q CB -0.122 28.324 28.738 -0.488 0.000 0.931 383 Q HN 0.534 nan 8.270 nan 0.000 0.452 384 A N 0.449 123.190 122.820 -0.132 0.000 2.132 384 A HA -0.025 4.296 4.320 0.002 0.000 0.213 384 A C 2.028 179.575 177.584 -0.061 0.000 1.154 384 A CA 0.142 52.131 52.037 -0.081 0.000 0.753 384 A CB -0.282 18.682 19.000 -0.060 0.000 0.826 384 A HN 0.266 nan 8.150 nan 0.000 0.469 385 L N 1.471 122.656 121.223 -0.065 0.000 1.978 385 L HA -0.279 4.062 4.340 0.002 0.000 0.218 385 L C 2.719 179.565 176.870 -0.040 0.000 1.075 385 L CA 2.823 57.635 54.840 -0.047 0.000 0.767 385 L CB -0.588 41.443 42.059 -0.047 0.000 0.890 385 L HN 0.611 nan 8.230 nan 0.000 0.434 386 R N -0.561 119.912 120.500 -0.045 0.000 2.127 386 R HA -0.162 4.179 4.340 0.002 0.000 0.238 386 R C 2.070 178.351 176.300 -0.031 0.000 1.134 386 R CA 1.959 58.037 56.100 -0.036 0.000 0.975 386 R CB -0.973 29.304 30.300 -0.038 0.000 0.865 386 R HN 0.484 nan 8.270 nan 0.000 0.447 387 L N 0.347 121.549 121.223 -0.035 0.000 2.109 387 L HA 0.023 4.364 4.340 0.002 0.000 0.207 387 L C 2.687 179.544 176.870 -0.022 0.000 1.086 387 L CA 1.189 56.013 54.840 -0.028 0.000 0.760 387 L CB -0.388 41.652 42.059 -0.030 0.000 0.910 387 L HN 0.159 nan 8.230 nan 0.000 0.437 388 R N -0.195 120.291 120.500 -0.024 0.000 2.073 388 R HA -0.069 4.272 4.340 0.002 0.000 0.229 388 R C 2.285 178.575 176.300 -0.016 0.000 1.120 388 R CA 0.949 57.038 56.100 -0.019 0.000 0.967 388 R CB -0.551 29.737 30.300 -0.019 0.000 0.862 388 R HN 0.122 nan 8.270 nan 0.000 0.436 389 V N 1.440 121.343 119.914 -0.018 0.000 2.407 389 V HA -0.257 3.864 4.120 0.002 0.000 0.248 389 V C 2.525 178.610 176.094 -0.014 0.000 1.055 389 V CA 1.771 64.062 62.300 -0.016 0.000 1.049 389 V CB -0.618 31.194 31.823 -0.017 0.000 0.662 389 V HN 0.321 nan 8.190 nan 0.000 0.455 390 R N 0.344 120.835 120.500 -0.015 0.000 2.070 390 R HA -0.163 4.178 4.340 0.002 0.000 0.233 390 R C 2.358 178.652 176.300 -0.011 0.000 1.137 390 R CA 1.758 57.850 56.100 -0.013 0.000 0.945 390 R CB -0.489 29.802 30.300 -0.014 0.000 0.845 390 R HN 0.463 nan 8.270 nan 0.000 0.430 391 A N 1.188 124.002 122.820 -0.011 0.000 1.908 391 A HA -0.148 4.173 4.320 0.002 0.000 0.218 391 A C 2.256 179.836 177.584 -0.008 0.000 1.181 391 A CA 1.311 53.342 52.037 -0.009 0.000 0.627 391 A CB -0.541 18.454 19.000 -0.009 0.000 0.818 391 A HN 0.360 nan 8.150 nan 0.000 0.445 392 L N -0.834 120.384 121.223 -0.009 0.000 2.056 392 L HA -0.139 4.202 4.340 0.002 0.000 0.207 392 L C 2.505 179.370 176.870 -0.007 0.000 1.078 392 L CA 1.011 55.846 54.840 -0.008 0.000 0.749 392 L CB -0.456 41.598 42.059 -0.008 0.000 0.901 392 L HN 0.242 nan 8.230 nan 0.000 0.433 393 V N -0.666 119.243 119.914 -0.008 0.000 2.427 393 V HA -0.221 3.900 4.120 0.002 0.000 0.248 393 V C 2.073 178.163 176.094 -0.006 0.000 1.051 393 V CA 1.311 63.606 62.300 -0.007 0.000 1.048 393 V CB -0.364 31.454 31.823 -0.008 0.000 0.666 393 V HN 0.342 nan 8.190 nan 0.000 0.456 394 E N 0.034 120.231 120.200 -0.006 0.000 2.533 394 E HA -0.023 4.328 4.350 0.002 0.000 0.203 394 E C 0.978 177.576 176.600 -0.005 0.000 1.101 394 E CA 0.097 56.494 56.400 -0.006 0.000 0.894 394 E CB -0.393 29.304 29.700 -0.006 0.000 0.843 394 E HN 0.405 nan 8.360 nan 0.000 0.552 395 R N 0.000 120.497 120.500 -0.005 0.000 2.786 395 R HA 0.000 4.341 4.340 0.002 0.000 0.208 395 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 395 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535