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 1g5g_1_F DATA FIRST_RESID 33 DATA SEQUENCE DGRPLAAAGI VVTGDKAVNI YTSSQTGSII IKLLPNMPKD KEAcAKAPLE DATA SEQUENCE AYNRTLTTLL TPLGDSIRRI QESXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGL SQLAVAVGKM DATA SEQUENCE QQFVNDQFNK TAQELDcIKI TQQVGVELNL YLTELTTVFG PQITSPALTQ DATA SEQUENCE LTIQALYNLA GGNMDYLLTK LGVGNNQLSS LISSGLITGN PILYDSQTQL DATA SEQUENCE LGIQVTLPSV GNLNNMRATY LETLSVSTTK GFASALVPKV VTQVGSVIEE DATA SEQUENCE LDTSYcIETD LDLYcTRIVT FPMSPGIYSc LSGNTSAcMY SKTEGALTTP DATA SEQUENCE YMTLKGSVIA NcKMTTcRcA DPPGIISQNY GEAVSLIDRQ ScNILSLDGI DATA SEQUENCE TLRLSGEFDA TYQKNISIQD SQ 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 33 D HA 0.000 nan 4.640 nan 0.000 0.175 33 D C 0.000 176.315 176.300 0.025 0.000 2.045 33 D CA 0.000 54.016 54.000 0.026 0.000 0.868 33 D CB 0.000 40.815 40.800 0.025 0.000 0.688 34 G N 1.032 109.845 108.800 0.021 0.000 2.693 34 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 34 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 34 G C -0.321 174.591 174.900 0.019 0.000 1.354 34 G CA -0.175 44.937 45.100 0.019 0.000 0.873 34 G HN 0.217 nan 8.290 nan 0.000 0.562 35 R N 0.607 121.116 120.500 0.016 0.000 2.711 35 R HA 0.273 4.613 4.340 0.000 0.000 0.350 35 R C -1.573 174.734 176.300 0.010 0.000 1.146 35 R CA -0.529 55.580 56.100 0.015 0.000 1.190 35 R CB 1.376 31.684 30.300 0.014 0.000 1.312 35 R HN 0.442 nan 8.270 nan 0.000 0.635 36 P HA -0.041 nan 4.420 nan 0.000 0.234 36 P C 1.101 178.407 177.300 0.011 0.000 1.175 36 P CA 0.566 63.669 63.100 0.005 0.000 0.801 36 P CB 0.321 32.026 31.700 0.008 0.000 0.891 37 L N -3.751 117.483 121.223 0.019 0.000 2.599 37 L HA 0.395 4.735 4.340 0.000 0.000 0.230 37 L C 2.117 179.003 176.870 0.026 0.000 1.141 37 L CA 0.795 55.651 54.840 0.027 0.000 0.877 37 L CB -1.137 40.937 42.059 0.025 0.000 1.009 37 L HN -0.229 nan 8.230 nan 0.000 0.447 38 A N 1.041 123.873 122.820 0.020 0.000 2.015 38 A HA 0.122 4.442 4.320 0.000 0.000 0.219 38 A C 2.509 180.106 177.584 0.023 0.000 1.163 38 A CA 1.363 53.411 52.037 0.020 0.000 0.646 38 A CB -0.415 18.593 19.000 0.014 0.000 0.806 38 A HN 0.559 nan 8.150 nan 0.000 0.448 39 A N -0.475 122.355 122.820 0.015 0.000 2.066 39 A HA 0.344 4.664 4.320 0.000 0.000 0.218 39 A C 2.203 179.817 177.584 0.051 0.000 1.157 39 A CA 1.399 53.441 52.037 0.009 0.000 0.670 39 A CB -0.536 18.450 19.000 -0.025 0.000 0.804 39 A HN 0.934 nan 8.150 nan 0.000 0.453 40 A N -1.919 120.948 122.820 0.079 0.000 2.208 40 A HA 0.414 4.734 4.320 0.000 0.000 0.209 40 A C 1.762 179.445 177.584 0.165 0.000 1.161 40 A CA 1.267 53.405 52.037 0.169 0.000 0.782 40 A CB -0.608 18.482 19.000 0.150 0.000 0.816 40 A HN 1.742 nan 8.150 nan 0.000 0.477 41 G N -1.509 107.343 108.800 0.087 0.000 2.179 41 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 41 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 41 G C -0.072 174.836 174.900 0.014 0.000 0.990 41 G CA 0.048 45.185 45.100 0.062 0.000 0.646 41 G HN 0.340 nan 8.290 nan 0.000 0.517 42 I N 1.717 122.289 120.570 0.004 0.000 2.308 42 I HA 0.464 4.634 4.170 0.000 0.000 0.293 42 I C 0.642 176.766 176.117 0.011 0.000 1.078 42 I CA -0.378 60.917 61.300 -0.008 0.000 1.292 42 I CB 1.449 39.440 38.000 -0.015 0.000 1.423 42 I HN -0.051 nan 8.210 nan 0.000 0.493 43 V N 7.798 127.721 119.914 0.015 0.000 2.481 43 V HA 0.314 4.434 4.120 0.000 0.000 0.286 43 V C -0.059 176.053 176.094 0.030 0.000 1.042 43 V CA -0.637 61.678 62.300 0.024 0.000 0.928 43 V CB 2.048 33.888 31.823 0.027 0.000 0.986 43 V HN 0.345 nan 8.190 nan 0.000 0.462 44 V N 6.279 126.213 119.914 0.033 0.000 2.320 44 V HA 0.129 4.249 4.120 0.000 0.000 0.265 44 V C 1.469 177.591 176.094 0.048 0.000 1.048 44 V CA 0.493 62.820 62.300 0.045 0.000 0.865 44 V CB 0.923 32.770 31.823 0.040 0.000 1.043 44 V HN 1.142 nan 8.190 nan 0.000 0.474 45 T N 1.608 116.200 114.554 0.063 0.000 2.867 45 T HA 0.148 4.498 4.350 0.000 0.000 0.268 45 T C 0.844 175.555 174.700 0.017 0.000 1.057 45 T CA 0.880 63.005 62.100 0.042 0.000 1.136 45 T CB 0.128 69.026 68.868 0.050 0.000 0.874 45 T HN 0.939 nan 8.240 nan 0.000 0.466 46 G N -0.099 108.736 108.800 0.057 0.000 2.579 46 G HA2 0.464 4.424 3.960 0.000 0.000 0.292 46 G HA3 0.464 4.424 3.960 0.000 0.000 0.292 46 G C -2.521 172.441 174.900 0.103 0.000 1.484 46 G CA -0.549 44.562 45.100 0.018 0.000 0.813 46 G HN 0.239 nan 8.290 nan 0.000 0.515 47 D N 0.038 120.473 120.400 0.058 0.000 2.646 47 D HA 0.648 5.288 4.640 0.000 0.000 0.245 47 D C -0.754 175.576 176.300 0.051 0.000 1.099 47 D CA -0.206 53.841 54.000 0.078 0.000 0.849 47 D CB 2.095 42.921 40.800 0.042 0.000 1.448 47 D HN 0.421 nan 8.370 nan 0.000 0.489 48 K N 1.162 121.606 120.400 0.072 0.000 2.556 48 K HA 0.664 4.984 4.320 0.000 0.000 0.274 48 K C -0.704 175.901 176.600 0.008 0.000 0.966 48 K CA -0.965 55.341 56.287 0.031 0.000 0.865 48 K CB 2.006 34.536 32.500 0.050 0.000 1.444 48 K HN 0.443 nan 8.250 nan 0.000 0.433 49 A N 0.983 123.782 122.820 -0.035 0.000 2.280 49 A HA 0.668 4.988 4.320 0.000 0.000 0.268 49 A C -0.523 177.013 177.584 -0.079 0.000 1.111 49 A CA -0.339 51.665 52.037 -0.054 0.000 0.814 49 A CB 0.549 19.507 19.000 -0.070 0.000 1.093 49 A HN 0.314 nan 8.150 nan 0.000 0.498 50 V N 1.133 121.001 119.914 -0.077 0.000 2.841 50 V HA 0.470 4.590 4.120 0.000 0.000 0.310 50 V C -0.610 175.444 176.094 -0.067 0.000 1.090 50 V CA -0.822 61.431 62.300 -0.078 0.000 0.930 50 V CB 1.902 33.697 31.823 -0.047 0.000 1.014 50 V HN 1.045 nan 8.190 nan 0.000 0.425 51 N N 3.579 122.248 118.700 -0.051 0.000 2.494 51 N HA 0.586 5.326 4.740 0.000 0.000 0.270 51 N C -1.745 173.834 175.510 0.114 0.000 1.285 51 N CA -0.890 52.176 53.050 0.026 0.000 0.812 51 N CB 2.604 41.120 38.487 0.048 0.000 1.557 51 N HN 0.302 nan 8.380 nan 0.000 0.487 52 I N 1.224 121.861 120.570 0.112 0.000 2.566 52 I HA 0.419 4.589 4.170 0.000 0.000 0.303 52 I C -0.381 175.863 176.117 0.211 0.000 0.983 52 I CA -0.363 60.995 61.300 0.097 0.000 1.235 52 I CB 0.546 38.555 38.000 0.015 0.000 1.386 52 I HN 0.636 nan 8.210 nan 0.000 0.494 53 Y N 1.105 121.451 120.300 0.076 0.000 2.609 53 Y HA 0.728 5.278 4.550 0.000 0.000 0.336 53 Y C -1.193 174.730 175.900 0.038 0.000 1.129 53 Y CA -1.040 57.101 58.100 0.068 0.000 1.040 53 Y CB 1.656 40.175 38.460 0.098 0.000 1.310 53 Y HN 0.411 nan 8.280 nan 0.000 0.460 54 T N 1.922 116.613 114.554 0.228 0.000 3.335 54 T HA 0.223 4.573 4.350 0.000 0.000 0.321 54 T C -0.920 173.877 174.700 0.163 0.000 0.960 54 T CA -0.826 61.333 62.100 0.098 0.000 1.034 54 T CB 1.074 69.954 68.868 0.019 0.000 1.040 54 T HN 0.667 nan 8.240 nan 0.000 0.454 55 S N 2.330 118.140 115.700 0.183 0.000 3.988 55 S HA 0.021 4.491 4.470 0.000 0.000 0.180 55 S C 1.760 176.396 174.600 0.059 0.000 1.242 55 S CA -0.116 58.154 58.200 0.116 0.000 0.947 55 S CB -0.459 62.809 63.200 0.113 0.000 1.519 55 S HN 0.820 nan 8.310 nan 0.000 0.439 56 S N 0.703 116.432 115.700 0.048 0.000 2.441 56 S HA 0.087 4.557 4.470 0.000 0.000 0.224 56 S C 0.762 175.373 174.600 0.017 0.000 1.043 56 S CA -0.216 58.000 58.200 0.027 0.000 0.948 56 S CB -0.083 63.130 63.200 0.022 0.000 0.810 56 S HN 0.511 nan 8.310 nan 0.000 0.504 57 Q N 1.599 121.406 119.800 0.013 0.000 2.432 57 Q HA 0.369 4.709 4.340 0.000 0.000 0.264 57 Q C -0.138 175.863 176.000 0.003 0.000 1.035 57 Q CA 0.647 56.451 55.803 0.001 0.000 0.908 57 Q CB 0.789 29.520 28.738 -0.013 0.000 1.280 57 Q HN 0.522 nan 8.270 nan 0.000 0.455 58 T N -1.307 113.249 114.554 0.003 0.000 2.932 58 T HA 0.707 5.057 4.350 0.000 0.000 0.318 58 T C -0.944 173.761 174.700 0.009 0.000 1.265 58 T CA -0.135 61.969 62.100 0.007 0.000 1.036 58 T CB 1.918 70.792 68.868 0.011 0.000 1.209 58 T HN 0.713 nan 8.240 nan 0.000 0.484 59 G N 1.092 109.900 108.800 0.013 0.000 2.692 59 G HA2 0.671 4.631 3.960 0.000 0.000 0.291 59 G HA3 0.671 4.631 3.960 0.000 0.000 0.291 59 G C -1.095 173.821 174.900 0.027 0.000 1.423 59 G CA -0.372 44.740 45.100 0.020 0.000 0.843 59 G HN 1.450 nan 8.290 nan 0.000 0.486 60 S N -0.487 115.232 115.700 0.031 0.000 2.571 60 S HA 0.745 5.215 4.470 0.000 0.000 0.284 60 S C -0.777 173.848 174.600 0.042 0.000 1.128 60 S CA -0.709 57.511 58.200 0.033 0.000 0.970 60 S CB 1.515 64.730 63.200 0.024 0.000 1.039 60 S HN 0.609 nan 8.310 nan 0.000 0.485 61 I N 3.271 123.870 120.570 0.049 0.000 2.412 61 I HA 0.510 4.680 4.170 0.000 0.000 0.296 61 I C -0.520 175.597 176.117 0.001 0.000 0.987 61 I CA -0.925 60.411 61.300 0.059 0.000 1.180 61 I CB 1.766 39.846 38.000 0.134 0.000 1.340 61 I HN 0.742 nan 8.210 nan 0.000 0.455 62 I N 7.433 127.998 120.570 -0.008 0.000 2.521 62 I HA 0.405 4.575 4.170 0.000 0.000 0.277 62 I C -0.443 175.644 176.117 -0.050 0.000 1.054 62 I CA -0.417 60.863 61.300 -0.034 0.000 1.117 62 I CB 0.460 38.458 38.000 -0.003 0.000 1.217 62 I HN 0.480 nan 8.210 nan 0.000 0.469 63 I N 6.455 126.940 120.570 -0.142 0.000 2.836 63 I HA 0.097 4.267 4.170 0.000 0.000 0.285 63 I C 0.253 176.357 176.117 -0.023 0.000 1.174 63 I CA 0.116 61.327 61.300 -0.149 0.000 1.405 63 I CB 0.466 38.219 38.000 -0.411 0.000 1.385 63 I HN 0.464 nan 8.210 nan 0.000 0.594 64 K N 5.434 125.873 120.400 0.064 0.000 2.530 64 K HA 0.332 4.652 4.320 0.000 0.000 0.230 64 K C 0.498 177.236 176.600 0.230 0.000 1.002 64 K CA -0.340 56.015 56.287 0.113 0.000 1.014 64 K CB 1.133 33.687 32.500 0.089 0.000 1.286 64 K HN 0.500 nan 8.250 nan 0.000 0.480 65 L N 1.789 123.133 121.223 0.203 0.000 2.079 65 L HA -0.121 4.219 4.340 0.000 0.000 0.210 65 L C 0.693 177.848 176.870 0.476 0.000 1.081 65 L CA 1.155 56.164 54.840 0.282 0.000 0.752 65 L CB -0.319 41.829 42.059 0.149 0.000 0.896 65 L HN 0.430 nan 8.230 nan 0.000 0.433 66 L N 2.163 123.580 121.223 0.322 0.000 2.260 66 L HA 0.281 4.621 4.340 0.000 0.000 0.289 66 L C -1.800 175.134 176.870 0.106 0.000 1.057 66 L CA -1.950 53.040 54.840 0.249 0.000 0.811 66 L CB 0.765 42.924 42.059 0.168 0.000 1.184 66 L HN -0.082 nan 8.230 nan 0.000 0.429 67 P HA -0.000 nan 4.420 nan 0.000 0.269 67 P C -0.909 176.324 177.300 -0.113 0.000 1.215 67 P CA -0.439 62.551 63.100 -0.183 0.000 0.780 67 P CB 0.603 32.116 31.700 -0.312 0.000 0.898 68 N N 2.685 121.315 118.700 -0.116 0.000 2.406 68 N HA 0.101 4.841 4.740 0.000 0.000 0.265 68 N C 0.447 175.911 175.510 -0.077 0.000 1.203 68 N CA 0.184 53.190 53.050 -0.072 0.000 0.945 68 N CB 0.041 38.492 38.487 -0.062 0.000 1.165 68 N HN 0.353 nan 8.380 nan 0.000 0.485 69 M N 2.192 121.757 119.600 -0.059 0.000 2.227 69 M HA 0.381 4.861 4.480 0.000 0.000 0.316 69 M C -1.647 174.629 176.300 -0.040 0.000 1.144 69 M CA -1.701 53.566 55.300 -0.055 0.000 1.121 69 M CB -0.614 31.959 32.600 -0.044 0.000 1.440 69 M HN 0.229 nan 8.290 nan 0.000 0.473 70 P HA 0.296 nan 4.420 nan 0.000 0.276 70 P C -1.124 176.164 177.300 -0.021 0.000 1.244 70 P CA -0.525 62.559 63.100 -0.027 0.000 0.801 70 P CB 0.365 32.049 31.700 -0.027 0.000 1.006 71 K N 1.567 121.957 120.400 -0.016 0.000 2.412 71 K HA 0.026 4.346 4.320 0.000 0.000 0.284 71 K C -0.087 176.507 176.600 -0.010 0.000 1.046 71 K CA 0.017 56.296 56.287 -0.012 0.000 0.999 71 K CB -0.241 32.252 32.500 -0.010 0.000 0.941 71 K HN 0.446 nan 8.250 nan 0.000 0.474 72 D N 2.606 123.000 120.400 -0.008 0.000 2.701 72 D HA -0.169 4.471 4.640 0.000 0.000 0.235 72 D C -0.451 175.845 176.300 -0.007 0.000 1.155 72 D CA 1.303 55.299 54.000 -0.006 0.000 0.649 72 D CB -0.408 40.389 40.800 -0.005 0.000 1.050 72 D HN 0.568 nan 8.370 nan 0.000 0.425 73 K N -0.258 120.136 120.400 -0.009 0.000 2.826 73 K HA 0.060 4.380 4.320 0.000 0.000 0.206 73 K C 1.466 178.061 176.600 -0.009 0.000 1.116 73 K CA -0.226 56.056 56.287 -0.009 0.000 1.045 73 K CB 0.910 33.404 32.500 -0.011 0.000 0.758 73 K HN 0.222 nan 8.250 nan 0.000 0.465 74 E N 1.233 121.429 120.200 -0.007 0.000 2.122 74 E HA -0.078 4.272 4.350 0.000 0.000 0.190 74 E C 1.783 178.383 176.600 -0.001 0.000 0.977 74 E CA 0.972 57.369 56.400 -0.005 0.000 0.820 74 E CB 0.050 29.748 29.700 -0.003 0.000 0.770 74 E HN 0.209 nan 8.360 nan 0.000 0.462 75 A N 1.381 124.201 122.820 0.000 0.000 1.944 75 A HA -0.318 4.002 4.320 0.000 0.000 0.222 75 A C 2.502 180.089 177.584 0.004 0.000 1.237 75 A CA 2.129 54.167 52.037 0.003 0.000 0.668 75 A CB -1.361 17.640 19.000 0.002 0.000 0.830 75 A HN 0.592 nan 8.150 nan 0.000 0.471 76 c N -1.564 117.037 118.600 0.001 0.000 2.489 76 c HA 0.218 4.788 4.570 0.000 0.000 0.279 76 c C 3.283 177.374 174.090 0.002 0.000 1.266 76 c CA 0.581 56.911 56.329 0.002 0.000 1.707 76 c CB -1.426 41.084 42.510 -0.000 0.000 2.059 76 c HN 0.746 nan 8.230 nan 0.000 0.481 77 A N 0.321 123.140 122.820 -0.002 0.000 2.121 77 A HA -0.181 4.139 4.320 0.000 0.000 0.218 77 A C 2.112 179.698 177.584 0.004 0.000 1.154 77 A CA 1.643 53.677 52.037 -0.005 0.000 0.679 77 A CB -0.565 18.425 19.000 -0.016 0.000 0.795 77 A HN 0.692 nan 8.150 nan 0.000 0.458 78 K N -0.070 120.335 120.400 0.008 0.000 2.160 78 K HA -0.157 4.163 4.320 0.000 0.000 0.206 78 K C 2.089 178.704 176.600 0.025 0.000 1.047 78 K CA 1.228 57.525 56.287 0.016 0.000 0.930 78 K CB -0.309 32.200 32.500 0.014 0.000 0.720 78 K HN 0.439 nan 8.250 nan 0.000 0.450 79 A N 1.347 124.180 122.820 0.022 0.000 1.845 79 A HA -0.086 4.234 4.320 0.000 0.000 0.215 79 A C -0.512 177.096 177.584 0.040 0.000 1.195 79 A CA 1.362 53.416 52.037 0.028 0.000 0.616 79 A CB -1.532 17.482 19.000 0.022 0.000 0.832 79 A HN 0.302 nan 8.150 nan 0.000 0.443 80 P HA -0.063 nan 4.420 nan 0.000 0.217 80 P C 1.642 178.995 177.300 0.088 0.000 1.151 80 P CA 0.575 63.709 63.100 0.057 0.000 0.828 80 P CB -0.085 31.638 31.700 0.037 0.000 0.788 81 L N 0.267 121.525 121.223 0.059 0.000 1.990 81 L HA -0.241 4.099 4.340 0.000 0.000 0.213 81 L C 2.344 179.300 176.870 0.144 0.000 1.072 81 L CA 2.052 56.940 54.840 0.080 0.000 0.755 81 L CB -1.118 40.963 42.059 0.037 0.000 0.889 81 L HN -0.153 nan 8.230 nan 0.000 0.432 82 E N -0.482 119.775 120.200 0.096 0.000 2.049 82 E HA -0.277 4.073 4.350 0.000 0.000 0.198 82 E C 2.143 178.801 176.600 0.097 0.000 1.007 82 E CA 1.838 58.290 56.400 0.086 0.000 0.809 82 E CB -0.543 29.191 29.700 0.056 0.000 0.749 82 E HN 0.604 nan 8.360 nan 0.000 0.450 83 A N -0.343 122.535 122.820 0.097 0.000 1.892 83 A HA -0.247 4.073 4.320 0.000 0.000 0.218 83 A C 2.227 179.873 177.584 0.103 0.000 1.188 83 A CA 1.922 54.010 52.037 0.085 0.000 0.631 83 A CB -1.181 17.868 19.000 0.081 0.000 0.822 83 A HN 0.521 nan 8.150 nan 0.000 0.447 84 Y N 1.009 121.326 120.300 0.029 0.000 2.036 84 Y HA -0.299 4.251 4.550 0.000 0.000 0.273 84 Y C 2.209 178.131 175.900 0.037 0.000 1.135 84 Y CA 2.470 60.591 58.100 0.035 0.000 1.106 84 Y CB -0.716 37.774 38.460 0.049 0.000 0.976 84 Y HN 0.400 nan 8.280 nan 0.000 0.483 85 N N 0.153 119.016 118.700 0.271 0.000 2.493 85 N HA -0.231 4.509 4.740 0.000 0.000 0.191 85 N C 1.838 177.363 175.510 0.025 0.000 1.041 85 N CA 1.307 54.444 53.050 0.145 0.000 0.904 85 N CB -0.267 38.332 38.487 0.186 0.000 0.948 85 N HN 0.483 nan 8.380 nan 0.000 0.446 86 R N -0.887 119.617 120.500 0.007 0.000 2.048 86 R HA -0.013 4.327 4.340 0.000 0.000 0.221 86 R C 2.214 178.485 176.300 -0.048 0.000 1.174 86 R CA 1.668 57.765 56.100 -0.005 0.000 0.971 86 R CB -0.712 29.594 30.300 0.011 0.000 0.863 86 R HN 0.391 nan 8.270 nan 0.000 0.439 87 T N -0.144 114.359 114.554 -0.085 0.000 2.849 87 T HA -0.143 4.207 4.350 0.000 0.000 0.270 87 T C 1.966 176.572 174.700 -0.158 0.000 1.066 87 T CA 1.146 63.180 62.100 -0.110 0.000 1.130 87 T CB -0.346 68.449 68.868 -0.121 0.000 0.864 87 T HN 0.179 nan 8.240 nan 0.000 0.481 88 L N 1.446 122.533 121.223 -0.227 0.000 1.970 88 L HA -0.120 4.220 4.340 0.000 0.000 0.212 88 L C 3.349 180.167 176.870 -0.087 0.000 1.071 88 L CA 2.330 57.037 54.840 -0.221 0.000 0.751 88 L CB -1.087 40.841 42.059 -0.218 0.000 0.889 88 L HN 0.590 nan 8.230 nan 0.000 0.432 89 T N -4.566 109.984 114.554 -0.006 0.000 2.867 89 T HA -0.173 4.177 4.350 0.000 0.000 0.268 89 T C 1.752 176.468 174.700 0.026 0.000 1.057 89 T CA 1.692 63.838 62.100 0.076 0.000 1.136 89 T CB -0.428 68.491 68.868 0.084 0.000 0.874 89 T HN 0.199 nan 8.240 nan 0.000 0.466 90 T N 1.627 116.171 114.554 -0.017 0.000 2.720 90 T HA -0.002 4.348 4.350 0.000 0.000 0.268 90 T C 1.658 176.335 174.700 -0.038 0.000 1.037 90 T CA 1.416 63.502 62.100 -0.023 0.000 1.144 90 T CB -0.445 68.402 68.868 -0.035 0.000 0.864 90 T HN 0.214 nan 8.240 nan 0.000 0.444 91 L N 0.631 121.811 121.223 -0.073 0.000 2.022 91 L HA 0.214 4.554 4.340 0.000 0.000 0.204 91 L C 2.108 178.901 176.870 -0.128 0.000 1.076 91 L CA 1.513 56.293 54.840 -0.100 0.000 0.749 91 L CB -0.580 41.400 42.059 -0.133 0.000 0.903 91 L HN 0.229 nan 8.230 nan 0.000 0.439 92 L N -1.289 119.809 121.223 -0.208 0.000 2.456 92 L HA -0.133 4.207 4.340 0.000 0.000 0.224 92 L C 2.183 178.953 176.870 -0.166 0.000 1.148 92 L CA 0.792 55.392 54.840 -0.401 0.000 0.825 92 L CB -1.144 40.294 42.059 -1.034 0.000 0.937 92 L HN 0.320 nan 8.230 nan 0.000 0.450 93 T N 0.577 115.166 114.554 0.058 0.000 2.684 93 T HA -0.098 4.252 4.350 0.000 0.000 0.267 93 T C -0.340 174.412 174.700 0.087 0.000 1.036 93 T CA 1.488 63.685 62.100 0.162 0.000 1.148 93 T CB -0.795 68.136 68.868 0.105 0.000 0.863 93 T HN 0.267 nan 8.240 nan 0.000 0.436 94 P HA -0.047 nan 4.420 nan 0.000 0.213 94 P C 1.811 179.118 177.300 0.012 0.000 1.170 94 P CA 0.541 63.648 63.100 0.012 0.000 0.898 94 P CB -0.273 31.421 31.700 -0.009 0.000 0.787 95 L N -0.094 121.115 121.223 -0.024 0.000 2.034 95 L HA -0.198 4.142 4.340 0.000 0.000 0.217 95 L C 2.136 179.020 176.870 0.023 0.000 1.077 95 L CA 2.875 57.695 54.840 -0.033 0.000 0.769 95 L CB -1.780 40.216 42.059 -0.105 0.000 0.890 95 L HN 0.085 nan 8.230 nan 0.000 0.435 96 G N -0.606 108.252 108.800 0.096 0.000 2.440 96 G HA2 -0.386 3.574 3.960 0.000 0.000 0.218 96 G HA3 -0.386 3.574 3.960 0.000 0.000 0.218 96 G C 1.226 176.196 174.900 0.118 0.000 1.154 96 G CA 1.019 46.260 45.100 0.236 0.000 0.767 96 G HN 0.553 nan 8.290 nan 0.000 0.552 97 D N 0.916 121.367 120.400 0.084 0.000 2.087 97 D HA -0.181 4.459 4.640 0.000 0.000 0.192 97 D C 2.834 179.153 176.300 0.032 0.000 0.993 97 D CA 2.275 56.303 54.000 0.047 0.000 0.828 97 D CB -0.265 40.556 40.800 0.034 0.000 0.968 97 D HN 0.343 nan 8.370 nan 0.000 0.448 98 S N 0.207 115.922 115.700 0.025 0.000 2.374 98 S HA -0.238 4.232 4.470 0.000 0.000 0.227 98 S C 2.327 176.938 174.600 0.019 0.000 1.037 98 S CA 1.352 59.562 58.200 0.016 0.000 1.024 98 S CB -1.017 62.188 63.200 0.008 0.000 0.861 98 S HN 0.436 nan 8.310 nan 0.000 0.456 99 I N 2.105 122.692 120.570 0.027 0.000 2.151 99 I HA -0.265 3.905 4.170 0.000 0.000 0.243 99 I C 3.078 179.209 176.117 0.024 0.000 1.080 99 I CA 1.962 63.279 61.300 0.028 0.000 1.339 99 I CB -0.517 37.508 38.000 0.043 0.000 1.039 99 I HN 0.353 nan 8.210 nan 0.000 0.409 100 R N 1.509 122.025 120.500 0.026 0.000 2.082 100 R HA -0.186 4.154 4.340 0.000 0.000 0.234 100 R C 2.528 178.836 176.300 0.012 0.000 1.136 100 R CA 1.628 57.738 56.100 0.017 0.000 0.935 100 R CB -0.239 30.070 30.300 0.015 0.000 0.842 100 R HN 0.276 nan 8.270 nan 0.000 0.430 101 R N 0.198 120.705 120.500 0.012 0.000 2.113 101 R HA -0.190 4.150 4.340 0.000 0.000 0.244 101 R C 2.435 178.739 176.300 0.008 0.000 1.142 101 R CA 2.241 58.347 56.100 0.009 0.000 0.953 101 R CB -0.607 29.698 30.300 0.008 0.000 0.860 101 R HN 0.355 nan 8.270 nan 0.000 0.438 102 I N 0.818 121.393 120.570 0.009 0.000 2.142 102 I HA -0.296 3.874 4.170 0.000 0.000 0.240 102 I C 2.422 178.544 176.117 0.008 0.000 1.078 102 I CA 1.469 62.773 61.300 0.008 0.000 1.343 102 I CB -0.343 37.663 38.000 0.009 0.000 1.046 102 I HN 0.236 nan 8.210 nan 0.000 0.405 103 Q N 0.357 120.162 119.800 0.010 0.000 2.291 103 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 103 Q C 1.956 177.960 176.000 0.007 0.000 0.976 103 Q CA 0.922 56.730 55.803 0.009 0.000 0.875 103 Q CB -0.025 28.719 28.738 0.010 0.000 0.927 103 Q HN 0.451 nan 8.270 nan 0.000 0.450 104 E N 0.522 120.725 120.200 0.006 0.000 2.150 104 E HA -0.039 4.311 4.350 0.000 0.000 0.193 104 E C 0.814 177.417 176.600 0.004 0.000 0.985 104 E CA 0.396 56.798 56.400 0.005 0.000 0.814 104 E CB -0.008 29.694 29.700 0.004 0.000 0.752 104 E HN 0.157 nan 8.360 nan 0.000 0.466 172 L N 1.719 122.942 121.223 -0.000 0.000 1.997 172 L HA -0.117 4.223 4.340 0.000 0.000 0.216 172 L C 2.598 179.468 176.870 0.001 0.000 1.074 172 L CA 3.005 57.845 54.840 0.001 0.000 0.763 172 L CB -0.823 41.237 42.059 0.001 0.000 0.890 172 L HN 0.549 nan 8.230 nan 0.000 0.434 173 S N -1.279 114.422 115.700 0.001 0.000 2.356 173 S HA -0.247 4.223 4.470 0.000 0.000 0.223 173 S C 1.950 176.550 174.600 0.000 0.000 1.032 173 S CA 1.651 59.852 58.200 0.001 0.000 1.005 173 S CB -0.178 63.022 63.200 0.001 0.000 0.867 173 S HN 0.612 nan 8.310 nan 0.000 0.449 174 Q N 0.370 120.169 119.800 -0.001 0.000 1.993 174 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 174 Q C 2.378 178.376 176.000 -0.004 0.000 0.984 174 Q CA 1.845 57.646 55.803 -0.003 0.000 0.837 174 Q CB -0.484 28.252 28.738 -0.004 0.000 0.902 174 Q HN 0.675 nan 8.270 nan 0.000 0.423 175 L N 0.411 121.632 121.223 -0.004 0.000 2.191 175 L HA -0.102 4.238 4.340 0.000 0.000 0.212 175 L C 2.285 179.154 176.870 -0.001 0.000 1.103 175 L CA 1.468 56.305 54.840 -0.004 0.000 0.769 175 L CB -0.439 41.618 42.059 -0.004 0.000 0.908 175 L HN 0.319 nan 8.230 nan 0.000 0.438 176 A N -0.453 122.368 122.820 0.001 0.000 2.024 176 A HA -0.169 4.151 4.320 0.000 0.000 0.220 176 A C 2.175 179.762 177.584 0.005 0.000 1.164 176 A CA 1.898 53.938 52.037 0.004 0.000 0.643 176 A CB -0.964 18.039 19.000 0.005 0.000 0.806 176 A HN 0.370 nan 8.150 nan 0.000 0.451 177 V N -0.265 119.650 119.914 0.002 0.000 2.490 177 V HA -0.252 3.868 4.120 0.000 0.000 0.250 177 V C 2.981 179.075 176.094 0.001 0.000 1.061 177 V CA 1.733 64.034 62.300 0.002 0.000 1.064 177 V CB -1.347 30.475 31.823 -0.002 0.000 0.670 177 V HN 0.640 nan 8.190 nan 0.000 0.461 178 A N 0.201 123.018 122.820 -0.004 0.000 1.841 178 A HA -0.202 4.118 4.320 0.000 0.000 0.216 178 A C 2.405 179.991 177.584 0.002 0.000 1.199 178 A CA 2.299 54.330 52.037 -0.010 0.000 0.621 178 A CB -0.979 18.013 19.000 -0.014 0.000 0.835 178 A HN 0.304 nan 8.150 nan 0.000 0.445 179 V N 0.158 120.078 119.914 0.010 0.000 2.370 179 V HA -0.272 3.849 4.120 0.000 0.000 0.252 179 V C 2.725 178.838 176.094 0.031 0.000 1.068 179 V CA 2.087 64.400 62.300 0.023 0.000 1.061 179 V CB -1.540 30.295 31.823 0.021 0.000 0.656 179 V HN 0.692 nan 8.190 nan 0.000 0.455 180 G N -0.235 108.580 108.800 0.024 0.000 2.480 180 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 180 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 180 G C 1.642 176.567 174.900 0.042 0.000 1.200 180 G CA 1.051 46.168 45.100 0.029 0.000 0.782 180 G HN 0.493 nan 8.290 nan 0.000 0.554 181 K N -0.453 119.967 120.400 0.034 0.000 1.991 181 K HA 0.047 4.367 4.320 0.000 0.000 0.207 181 K C 2.530 179.184 176.600 0.089 0.000 1.045 181 K CA 1.119 57.435 56.287 0.048 0.000 0.937 181 K CB -0.375 32.130 32.500 0.009 0.000 0.720 181 K HN 0.218 nan 8.250 nan 0.000 0.438 182 M N 2.161 121.789 119.600 0.048 0.000 2.226 182 M HA -0.320 4.161 4.480 0.000 0.000 0.257 182 M C 2.322 178.741 176.300 0.198 0.000 1.070 182 M CA 1.935 57.285 55.300 0.083 0.000 1.087 182 M CB -0.796 31.823 32.600 0.032 0.000 1.278 182 M HN 0.266 nan 8.290 nan 0.000 0.426 183 Q N 0.362 120.237 119.800 0.126 0.000 1.985 183 Q HA -0.297 4.043 4.340 0.000 0.000 0.207 183 Q C 1.854 177.929 176.000 0.125 0.000 0.996 183 Q CA 3.172 59.045 55.803 0.118 0.000 0.851 183 Q CB -0.647 28.137 28.738 0.077 0.000 0.921 183 Q HN 0.852 nan 8.270 nan 0.000 0.418 184 Q N 0.111 119.977 119.800 0.109 0.000 2.152 184 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 184 Q C 1.870 177.937 176.000 0.112 0.000 0.985 184 Q CA 2.172 58.030 55.803 0.092 0.000 0.863 184 Q CB -1.334 27.452 28.738 0.080 0.000 0.904 184 Q HN 0.516 nan 8.270 nan 0.000 0.422 185 F N 2.091 122.042 119.950 0.002 0.000 2.031 185 F HA -0.203 4.324 4.527 -0.000 0.000 0.295 185 F C 2.116 177.901 175.800 -0.025 0.000 1.133 185 F CA 2.200 60.192 58.000 -0.014 0.000 1.188 185 F CB -0.825 38.159 39.000 -0.027 0.000 0.974 185 F HN 0.041 nan 8.300 nan 0.000 0.473 186 V N 0.296 120.084 119.914 -0.209 0.000 2.453 186 V HA -0.328 3.792 4.120 0.000 0.000 0.252 186 V C 2.174 178.133 176.094 -0.225 0.000 1.068 186 V CA 2.313 64.351 62.300 -0.436 0.000 1.070 186 V CB -1.285 30.519 31.823 -0.032 0.000 0.664 186 V HN 0.513 nan 8.190 nan 0.000 0.461 187 N N 1.203 119.872 118.700 -0.051 0.000 2.013 187 N HA -0.227 4.513 4.740 0.000 0.000 0.195 187 N C 1.883 177.368 175.510 -0.041 0.000 1.051 187 N CA 2.216 55.279 53.050 0.021 0.000 0.851 187 N CB -0.846 37.658 38.487 0.029 0.000 1.044 187 N HN 0.806 nan 8.380 nan 0.000 0.422 188 D N 0.598 120.941 120.400 -0.096 0.000 2.116 188 D HA -0.229 4.411 4.640 0.000 0.000 0.193 188 D C 1.714 177.915 176.300 -0.165 0.000 0.998 188 D CA 1.513 55.453 54.000 -0.100 0.000 0.836 188 D CB 0.052 40.804 40.800 -0.080 0.000 0.951 188 D HN 0.104 nan 8.370 nan 0.000 0.449 189 Q N -0.520 119.054 119.800 -0.377 0.000 2.002 189 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 189 Q C 2.214 178.086 176.000 -0.214 0.000 0.988 189 Q CA 1.458 57.009 55.803 -0.421 0.000 0.843 189 Q CB -0.818 27.401 28.738 -0.864 0.000 0.908 189 Q HN 0.294 nan 8.270 nan 0.000 0.420 190 F N 0.786 120.607 119.950 -0.215 0.000 2.120 190 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 190 F C 2.017 177.763 175.800 -0.090 0.000 1.095 190 F CA 1.423 59.349 58.000 -0.125 0.000 1.249 190 F CB -0.773 38.166 39.000 -0.102 0.000 0.995 190 F HN 0.233 nan 8.300 nan 0.000 0.480 191 N N 0.398 119.163 118.700 0.109 0.000 2.149 191 N HA -0.198 4.542 4.740 0.000 0.000 0.188 191 N C 2.054 177.577 175.510 0.023 0.000 1.019 191 N CA 1.225 54.301 53.050 0.044 0.000 0.857 191 N CB -0.489 38.006 38.487 0.015 0.000 0.997 191 N HN 0.306 nan 8.380 nan 0.000 0.426 192 K N 0.877 121.278 120.400 0.002 0.000 1.973 192 K HA -0.091 4.229 4.320 0.000 0.000 0.212 192 K C 1.563 178.172 176.600 0.014 0.000 1.047 192 K CA 1.644 57.928 56.287 -0.005 0.000 0.937 192 K CB -0.965 31.517 32.500 -0.029 0.000 0.721 192 K HN 0.000 nan 8.250 nan 0.000 0.440 193 T N 1.531 116.103 114.554 0.030 0.000 2.760 193 T HA -0.165 4.185 4.350 0.000 0.000 0.269 193 T C 1.875 176.609 174.700 0.058 0.000 1.047 193 T CA 1.551 63.685 62.100 0.058 0.000 1.139 193 T CB -0.405 68.537 68.868 0.122 0.000 0.855 193 T HN 0.526 nan 8.240 nan 0.000 0.471 194 A N 2.159 125.014 122.820 0.058 0.000 1.829 194 A HA -0.221 4.099 4.320 0.000 0.000 0.216 194 A C 2.244 179.836 177.584 0.014 0.000 1.207 194 A CA 2.082 54.135 52.037 0.027 0.000 0.622 194 A CB -0.928 18.082 19.000 0.016 0.000 0.846 194 A HN 0.628 nan 8.150 nan 0.000 0.447 195 Q N -0.665 119.141 119.800 0.010 0.000 2.364 195 Q HA -0.034 4.306 4.340 0.000 0.000 0.207 195 Q C 1.421 177.425 176.000 0.007 0.000 0.970 195 Q CA 1.396 57.202 55.803 0.005 0.000 0.888 195 Q CB -0.214 28.525 28.738 0.002 0.000 0.951 195 Q HN 0.611 nan 8.270 nan 0.000 0.469 196 E N 0.441 120.647 120.200 0.011 0.000 2.347 196 E HA 0.011 4.361 4.350 0.000 0.000 0.196 196 E C 1.343 177.951 176.600 0.012 0.000 1.008 196 E CA 0.440 56.846 56.400 0.011 0.000 0.852 196 E CB 0.121 29.828 29.700 0.012 0.000 0.783 196 E HN 0.468 nan 8.360 nan 0.000 0.505 197 L N 0.213 121.444 121.223 0.013 0.000 2.529 197 L HA -0.046 4.294 4.340 0.000 0.000 0.223 197 L C 1.522 178.395 176.870 0.005 0.000 1.113 197 L CA 0.413 55.260 54.840 0.011 0.000 0.861 197 L CB 0.146 42.213 42.059 0.013 0.000 1.012 197 L HN -0.043 nan 8.230 nan 0.000 0.461 198 D N -0.887 119.515 120.400 0.004 0.000 2.202 198 D HA -0.115 4.525 4.640 0.000 0.000 0.214 198 D C 2.183 178.484 176.300 0.001 0.000 0.967 198 D CA 0.773 54.773 54.000 0.000 0.000 0.871 198 D CB 0.040 40.839 40.800 -0.002 0.000 1.020 198 D HN 0.149 nan 8.370 nan 0.000 0.474 199 c N 0.507 119.108 118.600 0.002 0.000 2.385 199 c HA -0.156 4.414 4.570 0.000 0.000 0.275 199 c C 2.820 176.912 174.090 0.003 0.000 1.207 199 c CA 0.522 56.852 56.329 0.002 0.000 1.760 199 c CB -1.131 41.381 42.510 0.004 0.000 2.051 199 c HN 0.380 nan 8.230 nan 0.000 0.467 200 I N -0.093 120.480 120.570 0.005 0.000 2.264 200 I HA -0.247 3.923 4.170 0.000 0.000 0.248 200 I C 2.607 178.727 176.117 0.005 0.000 1.111 200 I CA 1.640 62.944 61.300 0.007 0.000 1.382 200 I CB -0.516 37.489 38.000 0.008 0.000 1.060 200 I HN 0.434 nan 8.210 nan 0.000 0.418 201 K N 0.511 120.912 120.400 0.003 0.000 2.057 201 K HA -0.119 4.201 4.320 0.000 0.000 0.206 201 K C 2.176 178.775 176.600 -0.001 0.000 1.050 201 K CA 1.188 57.475 56.287 0.001 0.000 0.935 201 K CB 0.018 32.517 32.500 -0.001 0.000 0.715 201 K HN 0.282 nan 8.250 nan 0.000 0.439 202 I N 0.917 121.485 120.570 -0.002 0.000 2.233 202 I HA -0.248 3.922 4.170 0.000 0.000 0.243 202 I C 2.338 178.452 176.117 -0.005 0.000 1.093 202 I CA 1.601 62.898 61.300 -0.005 0.000 1.380 202 I CB -0.176 37.820 38.000 -0.006 0.000 1.067 202 I HN 0.303 nan 8.210 nan 0.000 0.413 203 T N -1.814 112.740 114.554 -0.001 0.000 2.962 203 T HA -0.241 4.109 4.350 0.000 0.000 0.270 203 T C 1.712 176.414 174.700 0.003 0.000 1.088 203 T CA 1.411 63.511 62.100 0.001 0.000 1.127 203 T CB -0.254 68.617 68.868 0.005 0.000 0.883 203 T HN 0.348 nan 8.240 nan 0.000 0.493 204 Q N 1.021 120.823 119.800 0.004 0.000 2.135 204 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 204 Q C 2.355 178.358 176.000 0.005 0.000 0.981 204 Q CA 1.849 57.656 55.803 0.006 0.000 0.856 204 Q CB -0.369 28.372 28.738 0.006 0.000 0.902 204 Q HN 0.791 nan 8.270 nan 0.000 0.425 205 Q N -1.082 118.718 119.800 -0.000 0.000 1.984 205 Q HA -0.059 4.281 4.340 0.000 0.000 0.196 205 Q C 2.054 178.049 176.000 -0.009 0.000 0.975 205 Q CA 1.318 57.118 55.803 -0.004 0.000 0.827 205 Q CB -0.069 28.664 28.738 -0.008 0.000 0.894 205 Q HN 0.324 nan 8.270 nan 0.000 0.438 206 V N 1.013 120.917 119.914 -0.016 0.000 2.511 206 V HA -0.308 3.812 4.120 0.000 0.000 0.257 206 V C 2.071 178.149 176.094 -0.026 0.000 1.088 206 V CA 2.018 64.300 62.300 -0.030 0.000 1.098 206 V CB -1.047 30.758 31.823 -0.031 0.000 0.674 206 V HN 0.641 nan 8.190 nan 0.000 0.470 207 G N -1.037 107.761 108.800 -0.005 0.000 2.464 207 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 207 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 207 G C 1.681 176.594 174.900 0.022 0.000 1.218 207 G CA 0.940 46.048 45.100 0.013 0.000 0.794 207 G HN 0.326 nan 8.290 nan 0.000 0.542 208 V N 0.819 120.745 119.914 0.020 0.000 2.282 208 V HA -0.230 3.890 4.120 0.000 0.000 0.249 208 V C 2.774 178.886 176.094 0.031 0.000 1.057 208 V CA 2.668 64.986 62.300 0.028 0.000 1.032 208 V CB -0.383 31.452 31.823 0.021 0.000 0.645 208 V HN 0.489 nan 8.190 nan 0.000 0.447 209 E N -0.460 119.747 120.200 0.010 0.000 2.038 209 E HA -0.254 4.096 4.350 0.000 0.000 0.195 209 E C 1.972 178.580 176.600 0.014 0.000 1.000 209 E CA 1.530 57.932 56.400 0.004 0.000 0.803 209 E CB -0.439 29.242 29.700 -0.031 0.000 0.750 209 E HN 0.364 nan 8.360 nan 0.000 0.448 210 L N 1.180 122.382 121.223 -0.035 0.000 2.079 210 L HA -0.191 4.149 4.340 0.000 0.000 0.210 210 L C 1.848 178.776 176.870 0.097 0.000 1.081 210 L CA 1.687 56.462 54.840 -0.109 0.000 0.752 210 L CB -0.668 41.277 42.059 -0.190 0.000 0.896 210 L HN 0.229 nan 8.230 nan 0.000 0.433 211 N N -0.860 117.914 118.700 0.123 0.000 2.171 211 N HA -0.106 4.634 4.740 0.000 0.000 0.184 211 N C 1.884 177.482 175.510 0.147 0.000 1.021 211 N CA 1.216 54.361 53.050 0.159 0.000 0.854 211 N CB -0.027 38.521 38.487 0.102 0.000 0.994 211 N HN 0.339 nan 8.380 nan 0.000 0.426 212 L N -0.193 121.105 121.223 0.124 0.000 1.994 212 L HA -0.209 4.131 4.340 0.000 0.000 0.208 212 L C 2.335 179.311 176.870 0.176 0.000 1.071 212 L CA 1.198 56.109 54.840 0.119 0.000 0.745 212 L CB -0.763 41.354 42.059 0.097 0.000 0.892 212 L HN 0.153 nan 8.230 nan 0.000 0.431 213 Y N 0.585 120.928 120.300 0.072 0.000 2.298 213 Y HA -0.282 4.268 4.550 0.000 0.000 0.287 213 Y C 2.219 178.223 175.900 0.172 0.000 1.164 213 Y CA 1.383 59.543 58.100 0.100 0.000 1.229 213 Y CB -0.153 38.343 38.460 0.060 0.000 0.977 213 Y HN 0.084 nan 8.280 nan 0.000 0.538 214 L N -0.411 120.895 121.223 0.139 0.000 2.095 214 L HA -0.055 4.285 4.340 0.000 0.000 0.204 214 L C 2.635 179.482 176.870 -0.039 0.000 1.080 214 L CA 2.380 57.228 54.840 0.014 0.000 0.759 214 L CB -1.172 40.935 42.059 0.079 0.000 0.914 214 L HN 0.376 nan 8.230 nan 0.000 0.439 215 T N -2.728 111.835 114.554 0.014 0.000 2.951 215 T HA -0.184 4.166 4.350 0.000 0.000 0.268 215 T C 1.741 176.436 174.700 -0.009 0.000 1.073 215 T CA 1.286 63.386 62.100 -0.000 0.000 1.134 215 T CB -0.368 68.509 68.868 0.016 0.000 0.884 215 T HN 0.576 nan 8.240 nan 0.000 0.479 216 E N 0.207 120.412 120.200 0.009 0.000 2.007 216 E HA -0.131 4.219 4.350 0.000 0.000 0.194 216 E C 2.193 178.785 176.600 -0.014 0.000 0.999 216 E CA 1.136 57.548 56.400 0.019 0.000 0.811 216 E CB -0.348 29.417 29.700 0.108 0.000 0.762 216 E HN 0.382 nan 8.360 nan 0.000 0.450 217 L N 1.230 122.403 121.223 -0.083 0.000 1.978 217 L HA -0.259 4.081 4.340 0.000 0.000 0.218 217 L C 2.855 179.753 176.870 0.048 0.000 1.075 217 L CA 2.857 57.672 54.840 -0.042 0.000 0.767 217 L CB -1.180 40.688 42.059 -0.319 0.000 0.890 217 L HN 0.515 nan 8.230 nan 0.000 0.434 218 T N -5.951 108.587 114.554 -0.027 0.000 2.867 218 T HA -0.168 4.182 4.350 0.000 0.000 0.268 218 T C 1.824 176.512 174.700 -0.021 0.000 1.057 218 T CA 1.651 63.742 62.100 -0.016 0.000 1.136 218 T CB -0.848 67.993 68.868 -0.044 0.000 0.874 218 T HN 0.304 nan 8.240 nan 0.000 0.466 219 T N 1.490 116.022 114.554 -0.037 0.000 2.708 219 T HA -0.022 4.328 4.350 0.000 0.000 0.266 219 T C 2.070 176.709 174.700 -0.102 0.000 1.037 219 T CA 1.278 63.342 62.100 -0.059 0.000 1.146 219 T CB -0.500 68.335 68.868 -0.056 0.000 0.865 219 T HN 0.251 nan 8.240 nan 0.000 0.435 220 V N 0.375 120.201 119.914 -0.146 0.000 2.255 220 V HA -0.004 4.116 4.120 0.000 0.000 0.243 220 V C 1.276 177.086 176.094 -0.473 0.000 1.038 220 V CA 1.433 63.511 62.300 -0.370 0.000 1.008 220 V CB -0.464 31.021 31.823 -0.563 0.000 0.645 220 V HN 0.456 nan 8.190 nan 0.000 0.449 221 F N 0.781 120.706 119.950 -0.042 0.000 2.898 221 F HA 0.421 4.948 4.527 0.000 0.000 0.290 221 F C 1.721 177.488 175.800 -0.056 0.000 1.195 221 F CA 0.227 58.201 58.000 -0.043 0.000 1.387 221 F CB -0.725 38.248 39.000 -0.044 0.000 0.976 221 F HN 0.080 nan 8.300 nan 0.000 0.510 222 G N 1.799 110.622 108.800 0.039 0.000 2.545 222 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 222 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 222 G C -0.504 174.402 174.900 0.010 0.000 1.218 222 G CA 0.894 45.999 45.100 0.009 0.000 0.787 222 G HN 0.255 nan 8.290 nan 0.000 0.571 223 P HA -0.132 nan 4.420 nan 0.000 0.214 223 P C 1.875 179.183 177.300 0.015 0.000 1.163 223 P CA 1.640 64.742 63.100 0.002 0.000 0.889 223 P CB -0.057 31.641 31.700 -0.004 0.000 0.790 224 Q N -0.757 119.072 119.800 0.047 0.000 2.061 224 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 224 Q C 2.225 178.228 176.000 0.005 0.000 0.984 224 Q CA 1.482 57.312 55.803 0.045 0.000 0.846 224 Q CB -1.228 27.573 28.738 0.105 0.000 0.902 224 Q HN 0.281 nan 8.270 nan 0.000 0.421 225 I N -0.565 120.006 120.570 0.002 0.000 2.226 225 I HA -0.269 3.901 4.170 0.000 0.000 0.245 225 I C 1.937 178.018 176.117 -0.058 0.000 1.100 225 I CA 1.326 62.592 61.300 -0.057 0.000 1.374 225 I CB -0.224 37.741 38.000 -0.059 0.000 1.057 225 I HN 0.201 nan 8.210 nan 0.000 0.413 226 T N -0.499 114.035 114.554 -0.035 0.000 3.113 226 T HA -0.018 4.332 4.350 0.000 0.000 0.263 226 T C 0.477 175.161 174.700 -0.027 0.000 1.143 226 T CA 0.630 62.710 62.100 -0.033 0.000 1.090 226 T CB -0.109 68.743 68.868 -0.027 0.000 0.922 226 T HN 0.300 nan 8.240 nan 0.000 0.521 227 S N -0.208 115.479 115.700 -0.021 0.000 2.542 227 S HA 0.403 4.873 4.470 0.000 0.000 0.276 227 S C -2.562 172.031 174.600 -0.010 0.000 1.148 227 S CA -1.010 57.181 58.200 -0.015 0.000 0.886 227 S CB 1.991 65.185 63.200 -0.011 0.000 1.109 227 S HN -0.125 nan 8.310 nan 0.000 0.458 228 P HA 0.229 nan 4.420 nan 0.000 0.236 228 P C 0.543 177.845 177.300 0.002 0.000 1.177 228 P CA 0.321 63.420 63.100 -0.002 0.000 0.773 228 P CB 0.002 31.703 31.700 0.001 0.000 0.878 229 A N 0.270 123.091 122.820 0.001 0.000 2.240 229 A HA 0.465 4.785 4.320 0.000 0.000 0.292 229 A C 0.207 177.793 177.584 0.003 0.000 1.121 229 A CA -0.724 51.315 52.037 0.002 0.000 0.851 229 A CB -0.225 18.775 19.000 0.000 0.000 1.167 229 A HN 0.047 nan 8.150 nan 0.000 0.503 230 L N 0.993 122.218 121.223 0.003 0.000 2.455 230 L HA 0.324 4.664 4.340 0.000 0.000 0.272 230 L C 0.050 176.919 176.870 -0.002 0.000 1.174 230 L CA 0.180 55.022 54.840 0.003 0.000 0.869 230 L CB 0.166 42.227 42.059 0.002 0.000 1.130 230 L HN 0.802 nan 8.230 nan 0.000 0.474 231 T N 0.474 115.027 114.554 -0.001 0.000 2.903 231 T HA 0.258 4.608 4.350 0.000 0.000 0.299 231 T C -0.516 174.177 174.700 -0.012 0.000 1.093 231 T CA -1.002 61.094 62.100 -0.006 0.000 1.002 231 T CB 1.898 70.764 68.868 -0.002 0.000 1.127 231 T HN 0.350 nan 8.240 nan 0.000 0.488 232 Q N 0.868 120.656 119.800 -0.021 0.000 2.349 232 Q HA 0.152 4.492 4.340 0.000 0.000 0.287 232 Q C -0.732 175.251 176.000 -0.028 0.000 1.044 232 Q CA -0.158 55.626 55.803 -0.031 0.000 0.918 232 Q CB 0.520 29.236 28.738 -0.037 0.000 1.242 232 Q HN 0.516 nan 8.270 nan 0.000 0.405 233 L N 2.648 123.852 121.223 -0.033 0.000 2.350 233 L HA 0.196 4.536 4.340 0.000 0.000 0.275 233 L C 0.399 177.237 176.870 -0.055 0.000 1.099 233 L CA 0.270 55.091 54.840 -0.032 0.000 0.808 233 L CB 1.222 43.268 42.059 -0.022 0.000 1.149 233 L HN 0.710 nan 8.230 nan 0.000 0.442 234 T N 0.841 115.344 114.554 -0.085 0.000 2.860 234 T HA 0.118 4.468 4.350 0.000 0.000 0.299 234 T C 1.336 175.983 174.700 -0.089 0.000 1.045 234 T CA -0.408 61.630 62.100 -0.104 0.000 1.071 234 T CB 0.556 69.328 68.868 -0.161 0.000 0.985 234 T HN 0.505 nan 8.240 nan 0.000 0.537 235 I N 1.703 122.228 120.570 -0.074 0.000 2.226 235 I HA -0.180 3.990 4.170 0.000 0.000 0.245 235 I C 2.603 178.700 176.117 -0.034 0.000 1.100 235 I CA 1.482 62.757 61.300 -0.043 0.000 1.374 235 I CB -0.703 37.271 38.000 -0.043 0.000 1.057 235 I HN 0.724 nan 8.210 nan 0.000 0.413 236 Q N 0.778 120.521 119.800 -0.095 0.000 2.181 236 Q HA -0.187 4.153 4.340 0.000 0.000 0.205 236 Q C 2.276 178.229 176.000 -0.079 0.000 0.980 236 Q CA 1.798 57.538 55.803 -0.106 0.000 0.862 236 Q CB -1.161 27.471 28.738 -0.177 0.000 0.905 236 Q HN 0.606 nan 8.270 nan 0.000 0.429 237 A N 1.599 124.322 122.820 -0.161 0.000 1.855 237 A HA -0.132 4.188 4.320 0.000 0.000 0.215 237 A C 2.198 179.797 177.584 0.024 0.000 1.191 237 A CA 1.249 53.208 52.037 -0.130 0.000 0.613 237 A CB -0.743 18.161 19.000 -0.160 0.000 0.829 237 A HN 0.281 nan 8.150 nan 0.000 0.442 238 L N -1.403 119.834 121.223 0.025 0.000 1.956 238 L HA -0.222 4.118 4.340 0.000 0.000 0.216 238 L C 2.297 179.211 176.870 0.073 0.000 1.073 238 L CA 2.625 57.489 54.840 0.040 0.000 0.762 238 L CB -1.217 40.857 42.059 0.026 0.000 0.889 238 L HN 0.541 nan 8.230 nan 0.000 0.433 239 Y N 0.714 121.002 120.300 -0.020 0.000 2.030 239 Y HA -0.421 4.129 4.550 0.000 0.000 0.272 239 Y C 2.790 178.700 175.900 0.015 0.000 1.185 239 Y CA 2.603 60.700 58.100 -0.005 0.000 1.120 239 Y CB -0.634 37.817 38.460 -0.016 0.000 0.955 239 Y HN 0.551 nan 8.280 nan 0.000 0.495 240 N N 0.678 119.522 118.700 0.241 0.000 2.061 240 N HA -0.222 4.518 4.740 0.000 0.000 0.193 240 N C 1.987 177.546 175.510 0.082 0.000 1.030 240 N CA 1.844 54.997 53.050 0.172 0.000 0.856 240 N CB -0.632 37.970 38.487 0.191 0.000 1.023 240 N HN 0.504 nan 8.380 nan 0.000 0.424 241 L N 1.434 122.703 121.223 0.076 0.000 2.042 241 L HA -0.006 4.334 4.340 0.000 0.000 0.210 241 L C 1.864 178.743 176.870 0.015 0.000 1.076 241 L CA 2.134 57.007 54.840 0.054 0.000 0.749 241 L CB -1.166 40.924 42.059 0.051 0.000 0.893 241 L HN 0.245 nan 8.230 nan 0.000 0.432 242 A N -0.681 122.120 122.820 -0.032 0.000 2.346 242 A HA 0.426 4.746 4.320 0.000 0.000 0.242 242 A C 1.452 178.981 177.584 -0.091 0.000 1.323 242 A CA 0.364 52.370 52.037 -0.052 0.000 0.940 242 A CB -1.755 17.191 19.000 -0.089 0.000 0.943 242 A HN 0.821 nan 8.150 nan 0.000 0.501 243 G N -1.065 107.694 108.800 -0.070 0.000 2.422 243 G HA2 0.049 4.009 3.960 0.000 0.000 0.301 243 G HA3 0.049 4.009 3.960 0.000 0.000 0.301 243 G C 1.527 176.321 174.900 -0.176 0.000 0.981 243 G CA 0.978 46.034 45.100 -0.072 0.000 0.994 243 G HN 2.087 nan 8.290 nan 0.000 0.514 244 G N -0.526 108.005 108.800 -0.447 0.000 2.302 244 G HA2 -0.403 3.557 3.960 0.000 0.000 0.263 244 G HA3 -0.403 3.557 3.960 0.000 0.000 0.263 244 G C 0.666 175.257 174.900 -0.515 0.000 0.995 244 G CA 0.895 45.539 45.100 -0.761 0.000 0.622 244 G HN 1.482 nan 8.290 nan 0.000 0.538 245 N N 0.669 119.206 118.700 -0.272 0.000 3.124 245 N HA 0.385 5.125 4.740 0.000 0.000 0.284 245 N C 1.506 176.965 175.510 -0.085 0.000 1.209 245 N CA 0.115 53.098 53.050 -0.111 0.000 1.149 245 N CB 0.176 38.660 38.487 -0.005 0.000 1.434 245 N HN 0.301 nan 8.380 nan 0.000 0.529 246 M N 1.138 120.657 119.600 -0.135 0.000 2.108 246 M HA -0.128 4.352 4.480 0.000 0.000 0.261 246 M C 1.143 177.437 176.300 -0.009 0.000 1.066 246 M CA 1.647 56.907 55.300 -0.067 0.000 1.107 246 M CB -0.126 32.468 32.600 -0.009 0.000 1.356 246 M HN 0.315 nan 8.290 nan 0.000 0.406 247 D N -1.286 119.127 120.400 0.022 0.000 2.092 247 D HA -0.247 4.393 4.640 0.000 0.000 0.193 247 D C 1.883 178.225 176.300 0.071 0.000 0.994 247 D CA 1.772 55.798 54.000 0.043 0.000 0.828 247 D CB -0.645 40.187 40.800 0.053 0.000 0.963 247 D HN 0.470 nan 8.370 nan 0.000 0.450 248 Y N 1.705 121.985 120.300 -0.032 0.000 2.165 248 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 248 Y C 2.241 178.125 175.900 -0.025 0.000 1.155 248 Y CA 0.966 59.050 58.100 -0.027 0.000 1.164 248 Y CB -0.660 37.780 38.460 -0.034 0.000 0.978 248 Y HN -0.079 nan 8.280 nan 0.000 0.513 249 L N 0.003 121.113 121.223 -0.188 0.000 1.955 249 L HA -0.233 4.107 4.340 0.000 0.000 0.213 249 L C 2.384 179.128 176.870 -0.210 0.000 1.072 249 L CA 2.014 56.698 54.840 -0.261 0.000 0.755 249 L CB -1.082 40.904 42.059 -0.123 0.000 0.888 249 L HN 0.319 nan 8.230 nan 0.000 0.432 250 L N -1.036 120.121 121.223 -0.110 0.000 2.064 250 L HA -0.341 3.999 4.340 0.000 0.000 0.216 250 L C 2.480 179.299 176.870 -0.084 0.000 1.077 250 L CA 2.085 56.881 54.840 -0.073 0.000 0.766 250 L CB -1.398 40.643 42.059 -0.030 0.000 0.890 250 L HN 0.390 nan 8.230 nan 0.000 0.435 251 T N -0.569 113.926 114.554 -0.098 0.000 2.720 251 T HA -0.176 4.174 4.350 0.000 0.000 0.268 251 T C 1.972 176.596 174.700 -0.127 0.000 1.037 251 T CA 1.275 63.327 62.100 -0.081 0.000 1.144 251 T CB -0.026 68.821 68.868 -0.035 0.000 0.864 251 T HN 0.227 nan 8.240 nan 0.000 0.444 252 K N 0.777 121.026 120.400 -0.252 0.000 2.103 252 K HA 0.117 4.437 4.320 0.000 0.000 0.204 252 K C 2.291 178.815 176.600 -0.126 0.000 1.052 252 K CA 0.748 56.899 56.287 -0.226 0.000 0.945 252 K CB -0.481 31.800 32.500 -0.365 0.000 0.722 252 K HN 0.380 nan 8.250 nan 0.000 0.443 253 L N -0.675 120.479 121.223 -0.117 0.000 2.093 253 L HA -0.124 4.216 4.340 0.000 0.000 0.208 253 L C 1.838 178.690 176.870 -0.029 0.000 1.085 253 L CA 1.481 56.280 54.840 -0.068 0.000 0.755 253 L CB -0.332 41.685 42.059 -0.071 0.000 0.904 253 L HN 0.490 nan 8.230 nan 0.000 0.435 254 G N -0.815 107.969 108.800 -0.025 0.000 2.612 254 G HA2 -0.233 3.727 3.960 0.000 0.000 0.200 254 G HA3 -0.233 3.727 3.960 0.000 0.000 0.200 254 G C 0.370 175.283 174.900 0.022 0.000 1.053 254 G CA -0.052 45.052 45.100 0.006 0.000 0.707 254 G HN 0.139 nan 8.290 nan 0.000 0.497 255 V N 0.865 120.798 119.914 0.031 0.000 3.319 255 V HA 0.805 4.925 4.120 0.000 0.000 0.303 255 V C 1.116 177.225 176.094 0.025 0.000 1.094 255 V CA 0.359 62.688 62.300 0.047 0.000 1.106 255 V CB 1.015 32.883 31.823 0.075 0.000 1.099 255 V HN 1.375 nan 8.190 nan 0.000 0.476 256 G N 0.209 109.027 108.800 0.030 0.000 2.601 256 G HA2 0.371 4.331 3.960 0.000 0.000 0.317 256 G HA3 0.371 4.331 3.960 0.000 0.000 0.317 256 G C 0.154 175.069 174.900 0.024 0.000 1.246 256 G CA -0.485 44.628 45.100 0.022 0.000 1.012 256 G HN 0.734 nan 8.290 nan 0.000 0.494 257 N N 0.645 119.358 118.700 0.021 0.000 2.061 257 N HA -0.182 4.558 4.740 0.000 0.000 0.193 257 N C 1.909 177.434 175.510 0.024 0.000 1.030 257 N CA 1.776 54.840 53.050 0.023 0.000 0.856 257 N CB -0.173 38.327 38.487 0.022 0.000 1.023 257 N HN 0.616 nan 8.380 nan 0.000 0.424 258 N N 0.462 119.175 118.700 0.023 0.000 2.696 258 N HA -0.153 4.587 4.740 0.000 0.000 0.196 258 N C 0.492 176.021 175.510 0.031 0.000 1.220 258 N CA 0.810 53.874 53.050 0.022 0.000 0.940 258 N CB -0.202 38.294 38.487 0.016 0.000 0.999 258 N HN 0.455 nan 8.380 nan 0.000 0.447 259 Q N -1.216 118.610 119.800 0.043 0.000 2.103 259 Q HA 0.229 4.569 4.340 0.000 0.000 0.219 259 Q C 0.849 176.892 176.000 0.072 0.000 0.784 259 Q CA -0.326 55.521 55.803 0.075 0.000 1.014 259 Q CB 0.271 29.068 28.738 0.099 0.000 1.183 259 Q HN 0.212 nan 8.270 nan 0.000 0.469 260 L N 0.099 121.346 121.223 0.040 0.000 2.044 260 L HA -0.053 4.287 4.340 0.000 0.000 0.205 260 L C 2.125 179.005 176.870 0.018 0.000 1.075 260 L CA 2.301 57.154 54.840 0.022 0.000 0.747 260 L CB -0.855 41.215 42.059 0.019 0.000 0.903 260 L HN 0.155 nan 8.230 nan 0.000 0.435 261 S N -1.480 114.234 115.700 0.023 0.000 2.353 261 S HA -0.256 4.214 4.470 0.000 0.000 0.222 261 S C 2.283 176.901 174.600 0.029 0.000 1.035 261 S CA 2.012 60.222 58.200 0.017 0.000 1.025 261 S CB -0.852 62.358 63.200 0.015 0.000 0.902 261 S HN 0.630 nan 8.310 nan 0.000 0.440 262 S N 0.513 116.251 115.700 0.062 0.000 2.359 262 S HA -0.125 4.345 4.470 0.000 0.000 0.223 262 S C 1.851 176.535 174.600 0.139 0.000 1.039 262 S CA 1.609 59.884 58.200 0.126 0.000 1.042 262 S CB -0.839 62.460 63.200 0.165 0.000 0.915 262 S HN 0.494 nan 8.310 nan 0.000 0.439 263 L N 1.821 123.088 121.223 0.073 0.000 2.013 263 L HA -0.106 4.234 4.340 0.000 0.000 0.212 263 L C 2.156 178.935 176.870 -0.152 0.000 1.073 263 L CA 1.686 56.440 54.840 -0.143 0.000 0.753 263 L CB -0.569 41.418 42.059 -0.121 0.000 0.890 263 L HN 0.364 nan 8.230 nan 0.000 0.432 264 I N -1.203 119.323 120.570 -0.073 0.000 2.127 264 I HA -0.327 3.843 4.170 0.000 0.000 0.241 264 I C 2.729 178.809 176.117 -0.063 0.000 1.075 264 I CA 1.890 63.150 61.300 -0.067 0.000 1.334 264 I CB -1.666 36.311 38.000 -0.039 0.000 1.040 264 I HN 0.424 nan 8.210 nan 0.000 0.405 265 S N 0.588 116.269 115.700 -0.033 0.000 2.370 265 S HA -0.239 4.231 4.470 0.000 0.000 0.226 265 S C 2.407 176.990 174.600 -0.029 0.000 1.033 265 S CA 2.300 60.489 58.200 -0.019 0.000 1.011 265 S CB -0.473 62.732 63.200 0.008 0.000 0.852 265 S HN 0.568 nan 8.310 nan 0.000 0.457 266 S N 0.746 116.419 115.700 -0.045 0.000 2.372 266 S HA -0.037 4.433 4.470 0.000 0.000 0.227 266 S C 1.703 176.231 174.600 -0.119 0.000 1.044 266 S CA 2.350 60.496 58.200 -0.089 0.000 1.050 266 S CB -1.395 61.592 63.200 -0.354 0.000 0.901 266 S HN 1.864 nan 8.310 nan 0.000 0.447 267 G N -0.045 108.671 108.800 -0.140 0.000 2.132 267 G HA2 -0.181 3.779 3.960 0.000 0.000 0.234 267 G HA3 -0.181 3.779 3.960 0.000 0.000 0.234 267 G C 0.505 175.319 174.900 -0.143 0.000 0.989 267 G CA 0.427 45.461 45.100 -0.111 0.000 0.676 267 G HN 0.559 nan 8.290 nan 0.000 0.522 268 L N -0.218 120.865 121.223 -0.233 0.000 2.341 268 L HA 0.351 4.691 4.340 0.000 0.000 0.214 268 L C 1.526 178.291 176.870 -0.174 0.000 1.115 268 L CA 0.449 55.131 54.840 -0.263 0.000 0.820 268 L CB 0.072 41.840 42.059 -0.486 0.000 0.944 268 L HN 0.303 nan 8.230 nan 0.000 0.452 269 I N 0.816 121.294 120.570 -0.152 0.000 2.337 269 I HA 0.123 4.293 4.170 0.000 0.000 0.291 269 I C 0.234 176.312 176.117 -0.065 0.000 1.046 269 I CA 0.042 61.283 61.300 -0.099 0.000 1.324 269 I CB 0.842 38.788 38.000 -0.091 0.000 1.409 269 I HN 0.122 nan 8.210 nan 0.000 0.494 270 T N 2.173 116.702 114.554 -0.041 0.000 2.864 270 T HA 0.837 5.187 4.350 0.000 0.000 0.299 270 T C -0.427 174.272 174.700 -0.002 0.000 1.166 270 T CA -0.777 61.310 62.100 -0.022 0.000 1.007 270 T CB 2.271 71.126 68.868 -0.021 0.000 1.219 270 T HN 0.650 nan 8.240 nan 0.000 0.506 271 G N 0.675 109.481 108.800 0.010 0.000 2.725 271 G HA2 0.754 4.714 3.960 0.000 0.000 0.288 271 G HA3 0.754 4.714 3.960 0.000 0.000 0.288 271 G C -1.727 173.189 174.900 0.025 0.000 1.399 271 G CA -0.997 44.119 45.100 0.026 0.000 0.859 271 G HN 1.245 nan 8.290 nan 0.000 0.479 272 N N 0.003 118.720 118.700 0.028 0.000 2.555 272 N HA 0.319 5.059 4.740 0.000 0.000 0.265 272 N C -3.542 171.978 175.510 0.017 0.000 1.135 272 N CA -1.249 51.813 53.050 0.020 0.000 0.925 272 N CB 3.038 41.533 38.487 0.014 0.000 1.662 272 N HN 0.347 nan 8.380 nan 0.000 0.489 273 P HA 0.191 nan 4.420 nan 0.000 0.269 273 P C 0.433 177.740 177.300 0.012 0.000 1.209 273 P CA -0.231 62.871 63.100 0.003 0.000 0.776 273 P CB 0.862 32.554 31.700 -0.012 0.000 0.876 274 I N -0.353 120.227 120.570 0.017 0.000 4.263 274 I HA 0.453 4.623 4.170 0.000 0.000 0.335 274 I C -0.583 175.553 176.117 0.031 0.000 1.389 274 I CA -0.499 60.814 61.300 0.022 0.000 1.156 274 I CB 0.668 38.678 38.000 0.017 0.000 1.510 274 I HN 0.134 nan 8.210 nan 0.000 0.566 275 L N 1.066 122.318 121.223 0.047 0.000 2.830 275 L HA 0.534 4.874 4.340 0.000 0.000 0.259 275 L C -2.573 174.380 176.870 0.138 0.000 0.926 275 L CA -0.431 54.449 54.840 0.066 0.000 0.993 275 L CB 1.618 43.700 42.059 0.038 0.000 1.589 275 L HN 0.184 nan 8.230 nan 0.000 0.460 276 Y N 4.203 124.489 120.300 -0.023 0.000 2.475 276 Y HA 0.444 4.994 4.550 0.000 0.000 0.343 276 Y C -1.004 174.884 175.900 -0.019 0.000 1.068 276 Y CA -1.349 56.735 58.100 -0.027 0.000 1.307 276 Y CB 0.835 39.278 38.460 -0.028 0.000 1.097 276 Y HN 0.811 nan 8.280 nan 0.000 0.530 277 D N 3.514 123.814 120.400 -0.167 0.000 2.416 277 D HA 0.026 4.666 4.640 0.000 0.000 0.240 277 D C 1.194 177.197 176.300 -0.494 0.000 1.250 277 D CA 0.823 54.662 54.000 -0.268 0.000 0.967 277 D CB 0.942 41.688 40.800 -0.091 0.000 1.059 277 D HN 0.677 nan 8.370 nan 0.000 0.512 278 S N 3.176 118.396 115.700 -0.801 0.000 2.370 278 S HA -0.314 4.156 4.470 0.000 0.000 0.226 278 S C 1.767 176.226 174.600 -0.236 0.000 1.033 278 S CA 1.507 59.294 58.200 -0.689 0.000 1.011 278 S CB -0.259 62.636 63.200 -0.509 0.000 0.852 278 S HN 0.613 nan 8.310 nan 0.000 0.457 279 Q N 1.138 120.834 119.800 -0.174 0.000 2.020 279 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 279 Q C 1.802 177.779 176.000 -0.038 0.000 0.982 279 Q CA 2.205 57.961 55.803 -0.080 0.000 0.838 279 Q CB -0.630 28.068 28.738 -0.068 0.000 0.899 279 Q HN 0.677 nan 8.270 nan 0.000 0.423 280 T N 0.017 114.547 114.554 -0.040 0.000 3.067 280 T HA 0.016 4.366 4.350 0.000 0.000 0.261 280 T C -0.243 174.481 174.700 0.040 0.000 1.110 280 T CA 0.337 62.438 62.100 0.001 0.000 1.113 280 T CB 0.236 69.103 68.868 -0.003 0.000 0.917 280 T HN 0.298 nan 8.240 nan 0.000 0.499 281 Q N 0.046 119.874 119.800 0.047 0.000 2.459 281 Q HA -0.118 4.222 4.340 0.000 0.000 0.314 281 Q C -1.086 175.012 176.000 0.163 0.000 1.432 281 Q CA 0.196 56.093 55.803 0.157 0.000 0.823 281 Q CB -1.875 26.959 28.738 0.160 0.000 1.124 281 Q HN 0.417 nan 8.270 nan 0.000 0.392 282 L N 0.957 122.272 121.223 0.154 0.000 2.356 282 L HA 0.616 4.956 4.340 0.000 0.000 0.277 282 L C -0.983 175.980 176.870 0.154 0.000 0.996 282 L CA -0.746 54.160 54.840 0.111 0.000 0.822 282 L CB 1.569 43.660 42.059 0.054 0.000 1.256 282 L HN 0.318 nan 8.230 nan 0.000 0.413 283 L N 3.867 125.125 121.223 0.058 0.000 2.322 283 L HA 0.844 5.184 4.340 0.000 0.000 0.279 283 L C 0.167 177.013 176.870 -0.040 0.000 1.036 283 L CA -0.039 54.804 54.840 0.005 0.000 0.807 283 L CB 1.817 43.796 42.059 -0.134 0.000 1.226 283 L HN 0.657 nan 8.230 nan 0.000 0.433 284 G N 6.059 114.852 108.800 -0.013 0.000 2.866 284 G HA2 0.502 4.462 3.960 0.000 0.000 0.318 284 G HA3 0.502 4.462 3.960 0.000 0.000 0.318 284 G C -0.641 174.249 174.900 -0.017 0.000 1.336 284 G CA -0.325 44.766 45.100 -0.016 0.000 1.067 284 G HN 0.538 nan 8.290 nan 0.000 0.515 285 I N 0.969 121.521 120.570 -0.030 0.000 2.440 285 I HA 0.306 4.476 4.170 0.000 0.000 0.294 285 I C 0.228 176.360 176.117 0.024 0.000 0.995 285 I CA -0.517 60.786 61.300 0.005 0.000 1.306 285 I CB 2.054 40.073 38.000 0.032 0.000 1.407 285 I HN 0.376 nan 8.210 nan 0.000 0.501 286 Q N 6.154 125.971 119.800 0.029 0.000 2.363 286 Q HA 0.426 4.766 4.340 0.000 0.000 0.265 286 Q C -1.596 174.422 176.000 0.030 0.000 1.032 286 Q CA -0.597 55.223 55.803 0.027 0.000 0.746 286 Q CB 1.537 30.287 28.738 0.020 0.000 1.237 286 Q HN 0.506 nan 8.270 nan 0.000 0.475 287 V N 2.771 122.705 119.914 0.034 0.000 2.834 287 V HA 0.438 4.558 4.120 0.000 0.000 0.301 287 V C 0.120 176.222 176.094 0.014 0.000 1.066 287 V CA -0.266 62.050 62.300 0.027 0.000 1.052 287 V CB 1.696 33.538 31.823 0.033 0.000 1.021 287 V HN 0.807 nan 8.190 nan 0.000 0.480 288 T N 4.911 119.467 114.554 0.004 0.000 2.906 288 T HA 0.635 4.985 4.350 0.000 0.000 0.302 288 T C -0.646 174.043 174.700 -0.019 0.000 1.002 288 T CA -0.253 61.846 62.100 -0.002 0.000 0.988 288 T CB 0.702 69.572 68.868 0.003 0.000 0.972 288 T HN 0.332 nan 8.240 nan 0.000 0.447 289 L N 5.725 126.935 121.223 -0.021 0.000 2.334 289 L HA 0.665 5.005 4.340 0.000 0.000 0.272 289 L C -1.986 174.864 176.870 -0.033 0.000 1.020 289 L CA -2.143 52.671 54.840 -0.042 0.000 0.812 289 L CB 1.346 43.377 42.059 -0.046 0.000 1.264 289 L HN 0.341 nan 8.230 nan 0.000 0.439 290 P HA 0.166 nan 4.420 nan 0.000 0.297 290 P C -0.859 176.442 177.300 0.003 0.000 1.307 290 P CA -0.576 62.515 63.100 -0.016 0.000 0.773 290 P CB 1.559 33.191 31.700 -0.112 0.000 1.265 291 S N -0.023 115.712 115.700 0.058 0.000 2.235 291 S HA 0.199 4.669 4.470 0.000 0.000 0.152 291 S C -0.483 174.175 174.600 0.097 0.000 1.649 291 S CA -0.668 57.561 58.200 0.049 0.000 1.277 291 S CB -0.958 62.267 63.200 0.040 0.000 1.299 291 S HN 0.364 nan 8.310 nan 0.000 0.388 292 V N 3.230 123.208 119.914 0.106 0.000 2.599 292 V HA 0.631 4.751 4.120 0.000 0.000 0.300 292 V C 0.602 176.775 176.094 0.131 0.000 1.034 292 V CA 0.932 63.344 62.300 0.187 0.000 1.115 292 V CB 0.679 32.647 31.823 0.241 0.000 0.934 292 V HN 0.714 nan 8.190 nan 0.000 0.485 293 G N 5.975 114.852 108.800 0.128 0.000 2.955 293 G HA2 0.189 4.149 3.960 0.000 0.000 0.336 293 G HA3 0.189 4.149 3.960 0.000 0.000 0.336 293 G C 0.004 174.944 174.900 0.066 0.000 1.264 293 G CA -0.611 44.534 45.100 0.074 0.000 1.096 293 G HN 0.948 nan 8.290 nan 0.000 0.486 294 N N 3.617 122.353 118.700 0.060 0.000 2.374 294 N HA -0.015 4.725 4.740 0.000 0.000 0.269 294 N C 0.622 176.140 175.510 0.015 0.000 1.310 294 N CA -0.013 53.059 53.050 0.035 0.000 0.877 294 N CB 0.603 39.106 38.487 0.027 0.000 1.096 294 N HN 0.272 nan 8.380 nan 0.000 0.484 295 L N 2.609 123.833 121.223 0.003 0.000 2.444 295 L HA 0.043 4.383 4.340 0.000 0.000 0.251 295 L C 0.873 177.737 176.870 -0.011 0.000 1.247 295 L CA 0.109 54.944 54.840 -0.009 0.000 0.825 295 L CB 0.118 42.165 42.059 -0.021 0.000 1.129 295 L HN 0.621 nan 8.230 nan 0.000 0.527 296 N N 0.600 119.291 118.700 -0.014 0.000 2.296 296 N HA 0.198 4.938 4.740 0.000 0.000 0.294 296 N C -0.382 175.119 175.510 -0.016 0.000 1.033 296 N CA -0.353 52.690 53.050 -0.012 0.000 0.839 296 N CB 1.425 39.907 38.487 -0.008 0.000 1.395 296 N HN 0.554 nan 8.380 nan 0.000 0.479 297 N N 0.066 118.757 118.700 -0.014 0.000 2.732 297 N HA -0.257 4.483 4.740 0.000 0.000 0.250 297 N C -0.065 175.433 175.510 -0.019 0.000 1.097 297 N CA 0.736 53.778 53.050 -0.013 0.000 0.812 297 N CB -0.877 37.604 38.487 -0.010 0.000 1.148 297 N HN 0.593 nan 8.380 nan 0.000 0.572 298 M N 0.837 120.422 119.600 -0.025 0.000 2.233 298 M HA 0.278 4.758 4.480 0.000 0.000 0.355 298 M C -0.449 175.832 176.300 -0.031 0.000 1.191 298 M CA -0.020 55.260 55.300 -0.034 0.000 1.101 298 M CB 0.906 33.481 32.600 -0.041 0.000 1.592 298 M HN -0.022 nan 8.290 nan 0.000 0.461 299 R N 3.114 123.595 120.500 -0.032 0.000 2.564 299 R HA 0.591 4.931 4.340 0.000 0.000 0.284 299 R C -1.446 174.839 176.300 -0.025 0.000 1.031 299 R CA -0.787 55.300 56.100 -0.021 0.000 0.904 299 R CB 2.152 32.447 30.300 -0.009 0.000 1.199 299 R HN 0.818 nan 8.270 nan 0.000 0.443 300 A N 1.924 124.738 122.820 -0.009 0.000 2.276 300 A HA 0.459 4.779 4.320 0.000 0.000 0.300 300 A C -0.307 177.294 177.584 0.030 0.000 1.235 300 A CA -0.169 51.849 52.037 -0.032 0.000 0.867 300 A CB 0.660 19.645 19.000 -0.026 0.000 1.137 300 A HN 0.565 nan 8.150 nan 0.000 0.527 301 T N 3.243 117.779 114.554 -0.029 0.000 2.772 301 T HA 0.443 4.793 4.350 0.000 0.000 0.288 301 T C -0.929 173.780 174.700 0.016 0.000 0.994 301 T CA 0.097 62.226 62.100 0.048 0.000 0.951 301 T CB 0.085 68.962 68.868 0.015 0.000 0.933 301 T HN 0.402 nan 8.240 nan 0.000 0.447 302 Y N 2.810 123.104 120.300 -0.010 0.000 2.335 302 Y HA 0.484 5.034 4.550 0.000 0.000 0.331 302 Y C 0.346 176.243 175.900 -0.005 0.000 1.094 302 Y CA -0.959 57.137 58.100 -0.006 0.000 1.253 302 Y CB 0.531 38.989 38.460 -0.004 0.000 1.203 302 Y HN 0.405 nan 8.280 nan 0.000 0.508 303 L N 3.368 124.647 121.223 0.093 0.000 2.365 303 L HA 0.596 4.936 4.340 0.000 0.000 0.273 303 L C -0.543 176.355 176.870 0.047 0.000 1.000 303 L CA -0.836 54.036 54.840 0.052 0.000 0.819 303 L CB 2.298 44.362 42.059 0.009 0.000 1.284 303 L HN 0.537 nan 8.230 nan 0.000 0.418 304 E N 0.704 120.925 120.200 0.036 0.000 2.393 304 E HA 0.688 5.038 4.350 0.000 0.000 0.273 304 E C -1.318 175.286 176.600 0.006 0.000 0.918 304 E CA -0.426 55.988 56.400 0.024 0.000 0.773 304 E CB 2.499 32.219 29.700 0.034 0.000 1.275 304 E HN 0.581 nan 8.360 nan 0.000 0.451 305 T N -0.012 114.539 114.554 -0.005 0.000 2.933 305 T HA 0.555 4.905 4.350 0.000 0.000 0.305 305 T C -0.912 173.784 174.700 -0.007 0.000 1.092 305 T CA -0.973 61.119 62.100 -0.015 0.000 1.008 305 T CB 0.592 69.432 68.868 -0.046 0.000 1.102 305 T HN 0.218 nan 8.240 nan 0.000 0.469 306 L N 1.675 122.902 121.223 0.007 0.000 2.387 306 L HA 0.502 4.842 4.340 0.000 0.000 0.266 306 L C 0.700 177.585 176.870 0.024 0.000 1.059 306 L CA -0.551 54.297 54.840 0.014 0.000 0.801 306 L CB 1.741 43.819 42.059 0.032 0.000 1.223 306 L HN 0.870 nan 8.230 nan 0.000 0.456 307 S N 1.216 116.927 115.700 0.018 0.000 3.065 307 S HA 0.132 4.602 4.470 0.000 0.000 0.311 307 S C 0.172 174.807 174.600 0.058 0.000 1.204 307 S CA -0.192 58.029 58.200 0.034 0.000 1.040 307 S CB 0.007 63.205 63.200 -0.004 0.000 1.436 307 S HN 0.358 nan 8.310 nan 0.000 0.532 308 V N 3.201 123.179 119.914 0.107 0.000 3.003 308 V HA 0.204 4.324 4.120 0.000 0.000 0.305 308 V C 1.151 177.309 176.094 0.106 0.000 1.078 308 V CA 0.436 62.804 62.300 0.113 0.000 1.083 308 V CB 1.747 33.672 31.823 0.169 0.000 1.039 308 V HN 0.796 nan 8.190 nan 0.000 0.481 309 S N 1.826 117.567 115.700 0.067 0.000 2.310 309 S HA 0.049 4.519 4.470 0.000 0.000 0.205 309 S C 1.236 175.851 174.600 0.025 0.000 1.020 309 S CA 1.082 59.316 58.200 0.057 0.000 0.939 309 S CB -0.169 63.055 63.200 0.041 0.000 0.919 309 S HN 1.104 nan 8.310 nan 0.000 0.501 310 T N 1.406 115.956 114.554 -0.006 0.000 13.631 310 T HA -0.362 3.988 4.350 0.000 0.000 0.419 310 T C 1.725 176.371 174.700 -0.090 0.000 1.441 310 T CA 3.190 65.244 62.100 -0.076 0.000 2.348 310 T CB -2.288 66.470 68.868 -0.183 0.000 2.787 310 T HN 0.725 nan 8.240 nan 0.000 0.502 311 T N 2.782 117.225 114.554 -0.186 0.000 2.653 311 T HA -0.221 4.129 4.350 0.000 0.000 0.267 311 T C 0.619 175.306 174.700 -0.022 0.000 1.037 311 T CA 2.576 64.588 62.100 -0.146 0.000 1.159 311 T CB -0.705 68.051 68.868 -0.187 0.000 0.859 311 T HN 1.276 nan 8.240 nan 0.000 0.449 312 K N -1.746 118.692 120.400 0.063 0.000 2.842 312 K HA 0.355 4.675 4.320 0.000 0.000 0.291 312 K C 0.061 176.827 176.600 0.277 0.000 1.089 312 K CA -0.512 55.886 56.287 0.183 0.000 0.883 312 K CB 0.146 32.763 32.500 0.196 0.000 1.423 312 K HN 0.048 nan 8.250 nan 0.000 0.368 313 G N 1.460 110.405 108.800 0.243 0.000 2.990 313 G HA2 0.272 4.232 3.960 0.000 0.000 0.256 313 G HA3 0.272 4.232 3.960 0.000 0.000 0.256 313 G C -0.490 174.311 174.900 -0.165 0.000 0.798 313 G CA 0.163 45.277 45.100 0.025 0.000 2.012 313 G HN 0.415 nan 8.290 nan 0.000 0.598 314 F N -0.752 119.216 119.950 0.030 0.000 3.087 314 F HA 0.376 4.903 4.527 0.000 0.000 0.371 314 F C 1.318 177.158 175.800 0.067 0.000 1.144 314 F CA -0.805 57.217 58.000 0.037 0.000 1.030 314 F CB -0.050 38.966 39.000 0.027 0.000 1.366 314 F HN 0.307 nan 8.300 nan 0.000 0.522 315 A N 0.347 123.321 122.820 0.257 0.000 2.407 315 A HA 0.596 4.916 4.320 0.000 0.000 0.248 315 A C 0.542 178.286 177.584 0.267 0.000 1.082 315 A CA 0.402 52.621 52.037 0.304 0.000 0.785 315 A CB 0.442 19.616 19.000 0.290 0.000 1.020 315 A HN 0.157 nan 8.150 nan 0.000 0.489 316 S N 0.377 116.237 115.700 0.267 0.000 2.465 316 S HA 0.461 4.931 4.470 0.000 0.000 0.186 316 S C -0.183 174.342 174.600 -0.125 0.000 0.839 316 S CA -0.047 58.190 58.200 0.061 0.000 1.037 316 S CB -0.541 62.689 63.200 0.050 0.000 1.407 316 S HN 2.059 nan 8.310 nan 0.000 0.396 317 A N 3.328 125.867 122.820 -0.469 0.000 2.639 317 A HA 0.264 4.584 4.320 0.000 0.000 0.229 317 A C -0.001 177.411 177.584 -0.287 0.000 1.062 317 A CA 0.453 52.072 52.037 -0.697 0.000 0.761 317 A CB 0.028 18.595 19.000 -0.722 0.000 0.988 317 A HN 0.709 nan 8.150 nan 0.000 0.510 318 L N 3.204 124.293 121.223 -0.223 0.000 2.321 318 L HA 0.453 4.793 4.340 0.000 0.000 0.272 318 L C 0.090 176.913 176.870 -0.078 0.000 1.050 318 L CA 0.014 54.791 54.840 -0.105 0.000 0.893 318 L CB -0.047 41.977 42.059 -0.058 0.000 1.272 318 L HN 0.660 nan 8.230 nan 0.000 0.435 319 V N 1.857 121.731 119.914 -0.067 0.000 3.040 319 V HA 0.807 4.927 4.120 0.000 0.000 0.312 319 V C -2.408 173.668 176.094 -0.029 0.000 1.115 319 V CA -1.983 60.291 62.300 -0.043 0.000 0.998 319 V CB 1.585 33.381 31.823 -0.046 0.000 1.042 319 V HN 0.437 nan 8.190 nan 0.000 0.433 320 P HA 0.377 nan 4.420 nan 0.000 0.274 320 P C 0.270 177.553 177.300 -0.029 0.000 1.260 320 P CA -0.397 62.692 63.100 -0.019 0.000 0.793 320 P CB 0.673 32.363 31.700 -0.018 0.000 1.048 321 K N -0.718 119.662 120.400 -0.033 0.000 2.211 321 K HA 0.134 4.454 4.320 0.000 0.000 0.201 321 K C -0.231 176.298 176.600 -0.117 0.000 1.052 321 K CA 0.766 57.033 56.287 -0.034 0.000 0.973 321 K CB 0.288 32.785 32.500 -0.005 0.000 0.766 321 K HN 0.212 nan 8.250 nan 0.000 0.466 322 V N 1.480 121.284 119.914 -0.183 0.000 2.668 322 V HA 0.343 4.463 4.120 0.000 0.000 0.304 322 V C -0.617 175.348 176.094 -0.216 0.000 1.071 322 V CA -1.273 60.821 62.300 -0.343 0.000 0.894 322 V CB 1.505 32.968 31.823 -0.600 0.000 1.008 322 V HN -0.062 nan 8.190 nan 0.000 0.425 323 V N 0.282 120.083 119.914 -0.189 0.000 2.789 323 V HA 0.906 5.026 4.120 0.000 0.000 0.311 323 V C -0.333 175.681 176.094 -0.133 0.000 1.073 323 V CA -0.294 61.925 62.300 -0.136 0.000 0.921 323 V CB 1.784 33.548 31.823 -0.100 0.000 1.009 323 V HN 0.897 nan 8.190 nan 0.000 0.426 324 T N 2.984 117.461 114.554 -0.127 0.000 2.948 324 T HA 0.786 5.136 4.350 0.000 0.000 0.285 324 T C -0.875 173.762 174.700 -0.105 0.000 1.019 324 T CA -0.176 61.859 62.100 -0.108 0.000 1.013 324 T CB 1.631 70.433 68.868 -0.111 0.000 1.117 324 T HN 1.316 nan 8.240 nan 0.000 0.533 325 Q N 0.593 120.342 119.800 -0.085 0.000 2.430 325 Q HA 0.550 4.890 4.340 0.000 0.000 0.253 325 Q C -2.209 173.755 176.000 -0.061 0.000 0.945 325 Q CA -0.946 54.805 55.803 -0.087 0.000 0.964 325 Q CB 1.052 29.741 28.738 -0.083 0.000 1.460 325 Q HN 0.357 nan 8.270 nan 0.000 0.428 326 V N 2.979 122.856 119.914 -0.061 0.000 2.289 326 V HA 0.766 4.886 4.120 0.000 0.000 0.272 326 V C 0.944 177.020 176.094 -0.030 0.000 1.026 326 V CA 0.440 62.715 62.300 -0.041 0.000 0.807 326 V CB -0.146 31.652 31.823 -0.043 0.000 1.044 326 V HN 1.194 nan 8.190 nan 0.000 0.443 327 G N 4.619 113.410 108.800 -0.016 0.000 2.520 327 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 327 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 327 G C 1.088 175.995 174.900 0.012 0.000 1.161 327 G CA 0.640 45.740 45.100 0.001 0.000 0.946 327 G HN 1.303 nan 8.290 nan 0.000 0.565 328 S N -0.143 115.577 115.700 0.032 0.000 2.489 328 S HA 0.339 4.809 4.470 0.000 0.000 0.228 328 S C 1.217 175.825 174.600 0.014 0.000 0.995 328 S CA 1.243 59.497 58.200 0.089 0.000 0.934 328 S CB -0.228 63.049 63.200 0.128 0.000 0.771 328 S HN 1.620 nan 8.310 nan 0.000 0.522 329 V N 2.127 122.004 119.914 -0.062 0.000 2.637 329 V HA 0.404 4.524 4.120 0.000 0.000 0.296 329 V C 0.091 176.033 176.094 -0.255 0.000 1.046 329 V CA -0.175 62.028 62.300 -0.163 0.000 1.066 329 V CB 0.129 31.891 31.823 -0.102 0.000 0.968 329 V HN 0.446 nan 8.190 nan 0.000 0.483 330 I N 3.812 124.137 120.570 -0.408 0.000 2.649 330 I HA 0.342 4.512 4.170 0.000 0.000 0.275 330 I C -0.098 175.849 176.117 -0.283 0.000 1.180 330 I CA -0.152 60.936 61.300 -0.354 0.000 1.049 330 I CB 0.998 38.728 38.000 -0.450 0.000 1.234 330 I HN 0.738 nan 8.210 nan 0.000 0.506 331 E N 3.301 123.389 120.200 -0.187 0.000 2.239 331 E HA 0.397 4.747 4.350 0.000 0.000 0.261 331 E C -0.512 176.022 176.600 -0.110 0.000 1.016 331 E CA -0.900 55.422 56.400 -0.131 0.000 0.882 331 E CB 1.888 31.518 29.700 -0.117 0.000 1.190 331 E HN 0.384 nan 8.360 nan 0.000 0.415 332 E N 1.171 121.333 120.200 -0.062 0.000 2.354 332 E HA 0.181 4.531 4.350 0.000 0.000 0.269 332 E C -1.111 175.415 176.600 -0.123 0.000 1.036 332 E CA -0.285 56.087 56.400 -0.047 0.000 0.876 332 E CB 0.729 30.471 29.700 0.070 0.000 1.009 332 E HN 0.298 nan 8.360 nan 0.000 0.416 333 L N 3.678 124.822 121.223 -0.132 0.000 2.309 333 L HA 0.250 4.590 4.340 0.000 0.000 0.282 333 L C -0.627 176.175 176.870 -0.113 0.000 1.036 333 L CA -0.613 54.126 54.840 -0.168 0.000 0.806 333 L CB 1.424 43.385 42.059 -0.164 0.000 1.220 333 L HN 0.606 nan 8.230 nan 0.000 0.429 334 D N 2.064 122.388 120.400 -0.126 0.000 2.524 334 D HA 0.041 4.681 4.640 0.000 0.000 0.222 334 D C 1.322 177.684 176.300 0.104 0.000 1.142 334 D CA -0.229 53.791 54.000 0.035 0.000 0.973 334 D CB 0.893 41.738 40.800 0.075 0.000 1.025 334 D HN 0.636 nan 8.370 nan 0.000 0.519 335 T N -0.547 114.038 114.554 0.052 0.000 3.052 335 T HA -0.212 4.138 4.350 0.000 0.000 0.270 335 T C 1.890 176.656 174.700 0.110 0.000 1.147 335 T CA 1.153 63.297 62.100 0.074 0.000 1.089 335 T CB -0.203 68.695 68.868 0.049 0.000 0.875 335 T HN 0.205 nan 8.240 nan 0.000 0.541 336 S N 1.408 117.163 115.700 0.092 0.000 2.389 336 S HA -0.224 4.246 4.470 0.000 0.000 0.231 336 S C 0.980 175.497 174.600 -0.138 0.000 1.052 336 S CA 1.122 59.283 58.200 -0.065 0.000 1.053 336 S CB -0.765 62.304 63.200 -0.219 0.000 0.886 336 S HN 0.762 nan 8.310 nan 0.000 0.456 337 Y N 1.116 121.431 120.300 0.025 0.000 2.596 337 Y HA 0.431 4.981 4.550 0.000 0.000 0.316 337 Y C 0.350 176.292 175.900 0.069 0.000 1.156 337 Y CA -1.172 56.946 58.100 0.030 0.000 1.300 337 Y CB -0.966 37.490 38.460 -0.007 0.000 1.130 337 Y HN 0.205 nan 8.280 nan 0.000 0.518 338 c N 0.326 119.043 118.600 0.196 0.000 2.698 338 c HA 0.542 5.112 4.570 0.000 0.000 0.309 338 c C 0.306 174.511 174.090 0.191 0.000 1.186 338 c CA -1.591 54.868 56.329 0.216 0.000 1.474 338 c CB 1.013 43.627 42.510 0.175 0.000 2.020 338 c HN 0.225 nan 8.230 nan 0.000 0.474 339 I N 2.108 122.820 120.570 0.237 0.000 2.474 339 I HA 0.205 4.375 4.170 0.000 0.000 0.287 339 I C 0.509 176.725 176.117 0.164 0.000 1.048 339 I CA 0.521 61.925 61.300 0.173 0.000 1.383 339 I CB 0.691 38.780 38.000 0.149 0.000 1.412 339 I HN 0.728 nan 8.210 nan 0.000 0.531 340 E N 5.584 125.852 120.200 0.115 0.000 2.121 340 E HA 0.272 4.622 4.350 0.000 0.000 0.255 340 E C -0.751 175.879 176.600 0.050 0.000 0.906 340 E CA -0.429 56.021 56.400 0.084 0.000 0.745 340 E CB 0.907 30.657 29.700 0.082 0.000 1.155 340 E HN 0.577 nan 8.360 nan 0.000 0.424 341 T N 2.417 117.006 114.554 0.059 0.000 2.770 341 T HA -0.011 4.340 4.350 0.000 0.000 0.281 341 T C 0.882 175.571 174.700 -0.018 0.000 0.981 341 T CA -0.527 61.601 62.100 0.046 0.000 0.955 341 T CB 0.921 69.860 68.868 0.119 0.000 1.060 341 T HN 0.496 nan 8.240 nan 0.000 0.531 342 D N -0.522 119.865 120.400 -0.022 0.000 2.091 342 D HA -0.054 4.586 4.640 0.000 0.000 0.199 342 D C 1.874 178.140 176.300 -0.057 0.000 0.980 342 D CA 1.046 55.014 54.000 -0.053 0.000 0.831 342 D CB 0.241 41.019 40.800 -0.038 0.000 0.987 342 D HN 0.113 nan 8.370 nan 0.000 0.460 343 L N 0.396 121.598 121.223 -0.034 0.000 2.202 343 L HA 0.133 4.473 4.340 0.000 0.000 0.205 343 L C 0.221 177.049 176.870 -0.069 0.000 1.083 343 L CA 1.103 55.920 54.840 -0.039 0.000 0.790 343 L CB -0.096 41.952 42.059 -0.018 0.000 0.942 343 L HN -0.110 nan 8.230 nan 0.000 0.452 344 D N -2.193 118.141 120.400 -0.110 0.000 2.414 344 D HA 0.552 5.192 4.640 0.000 0.000 0.241 344 D C -1.213 174.906 176.300 -0.302 0.000 1.008 344 D CA -0.339 53.500 54.000 -0.268 0.000 1.001 344 D CB 2.113 42.611 40.800 -0.503 0.000 1.277 344 D HN -0.285 nan 8.370 nan 0.000 0.538 345 L N 1.900 122.897 121.223 -0.375 0.000 2.388 345 L HA 0.333 4.673 4.340 0.000 0.000 0.267 345 L C -1.596 175.123 176.870 -0.250 0.000 0.995 345 L CA -0.490 54.239 54.840 -0.185 0.000 0.864 345 L CB 0.575 42.614 42.059 -0.032 0.000 1.216 345 L HN 0.367 nan 8.230 nan 0.000 0.430 346 Y N 3.339 123.692 120.300 0.088 0.000 2.627 346 Y HA 0.303 4.853 4.550 0.000 0.000 0.347 346 Y C 0.585 176.699 175.900 0.356 0.000 1.099 346 Y CA -0.346 57.848 58.100 0.157 0.000 1.408 346 Y CB 0.086 38.501 38.460 -0.075 0.000 1.247 346 Y HN 0.462 nan 8.280 nan 0.000 0.506 347 c N 0.509 119.335 118.600 0.377 0.000 2.362 347 c HA 0.284 4.854 4.570 0.000 0.000 0.363 347 c C 1.847 175.992 174.090 0.091 0.000 1.220 347 c CA -0.422 56.062 56.329 0.259 0.000 2.379 347 c CB 1.464 44.042 42.510 0.114 0.000 2.351 347 c HN 0.843 nan 8.230 nan 0.000 0.582 348 T N -0.355 114.175 114.554 -0.041 0.000 3.022 348 T HA 0.200 4.550 4.350 0.000 0.000 0.250 348 T C 0.563 175.173 174.700 -0.150 0.000 1.060 348 T CA 0.509 62.453 62.100 -0.261 0.000 1.013 348 T CB -0.155 68.606 68.868 -0.179 0.000 0.982 348 T HN 0.737 nan 8.240 nan 0.000 0.508 349 R N 0.076 120.511 120.500 -0.108 0.000 2.741 349 R HA 0.378 4.718 4.340 0.000 0.000 0.274 349 R C -1.931 174.245 176.300 -0.208 0.000 1.029 349 R CA -0.588 55.393 56.100 -0.198 0.000 0.880 349 R CB 0.763 30.858 30.300 -0.342 0.000 1.264 349 R HN 0.161 nan 8.270 nan 0.000 0.465 350 I N 3.011 123.433 120.570 -0.248 0.000 2.862 350 I HA 0.199 4.369 4.170 0.000 0.000 0.285 350 I C -0.091 175.848 176.117 -0.296 0.000 1.339 350 I CA -0.421 60.748 61.300 -0.219 0.000 1.002 350 I CB 1.290 39.199 38.000 -0.151 0.000 1.618 350 I HN 0.195 nan 8.210 nan 0.000 0.593 351 V N 3.847 123.513 119.914 -0.412 0.000 2.775 351 V HA 0.539 4.659 4.120 0.000 0.000 0.299 351 V C 0.772 176.552 176.094 -0.525 0.000 1.062 351 V CA 0.197 62.224 62.300 -0.455 0.000 1.063 351 V CB 1.609 33.142 31.823 -0.483 0.000 0.994 351 V HN 0.835 nan 8.190 nan 0.000 0.483 352 T N 0.931 115.066 114.554 -0.698 0.000 2.762 352 T HA 0.772 5.122 4.350 0.000 0.000 0.301 352 T C -1.373 172.728 174.700 -0.999 0.000 1.299 352 T CA -0.646 60.977 62.100 -0.795 0.000 1.005 352 T CB 1.726 70.372 68.868 -0.370 0.000 1.377 352 T HN 0.182 nan 8.240 nan 0.000 0.504 353 F N -0.098 119.825 119.950 -0.046 0.000 2.601 353 F HA 0.728 5.255 4.527 0.000 0.000 0.309 353 F C -2.677 173.096 175.800 -0.046 0.000 1.089 353 F CA -2.411 55.566 58.000 -0.038 0.000 0.940 353 F CB 1.490 40.474 39.000 -0.026 0.000 1.273 353 F HN 0.416 nan 8.300 nan 0.000 0.450 354 P HA 0.511 nan 4.420 nan 0.000 0.275 354 P C -0.932 176.406 177.300 0.064 0.000 1.266 354 P CA -0.547 62.590 63.100 0.061 0.000 0.793 354 P CB 0.702 32.432 31.700 0.050 0.000 1.074 355 M N -2.092 117.528 119.600 0.034 0.000 2.593 355 M HA 0.487 4.967 4.480 0.000 0.000 0.290 355 M C -0.065 176.266 176.300 0.051 0.000 1.244 355 M CA -1.093 54.230 55.300 0.038 0.000 0.857 355 M CB 1.825 34.440 32.600 0.025 0.000 1.738 355 M HN 0.148 nan 8.290 nan 0.000 0.461 356 S N 1.862 117.589 115.700 0.046 0.000 2.554 356 S HA 0.086 4.556 4.470 0.000 0.000 0.290 356 S C -1.426 173.222 174.600 0.080 0.000 1.309 356 S CA -0.498 57.732 58.200 0.050 0.000 1.047 356 S CB 0.247 63.469 63.200 0.037 0.000 0.828 356 S HN 0.706 nan 8.310 nan 0.000 0.509 357 P HA 0.029 nan 4.420 nan 0.000 0.223 357 P C 1.466 178.810 177.300 0.074 0.000 1.151 357 P CA 1.346 64.502 63.100 0.094 0.000 0.787 357 P CB -0.459 31.274 31.700 0.055 0.000 0.788 358 G N 0.815 109.649 108.800 0.057 0.000 2.404 358 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 358 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 358 G C 1.545 176.482 174.900 0.062 0.000 1.174 358 G CA 0.371 45.498 45.100 0.045 0.000 0.780 358 G HN 0.085 nan 8.290 nan 0.000 0.537 359 I N 0.257 120.870 120.570 0.072 0.000 2.069 359 I HA -0.203 3.967 4.170 0.000 0.000 0.237 359 I C 2.434 178.639 176.117 0.146 0.000 1.053 359 I CA 1.138 62.484 61.300 0.077 0.000 1.311 359 I CB -1.431 36.604 38.000 0.058 0.000 1.030 359 I HN 0.209 nan 8.210 nan 0.000 0.398 360 Y N 1.838 122.139 120.300 0.000 0.000 2.030 360 Y HA -0.347 4.203 4.550 0.000 0.000 0.272 360 Y C 3.070 178.971 175.900 0.002 0.000 1.185 360 Y CA 1.749 59.849 58.100 0.000 0.000 1.120 360 Y CB -1.131 37.330 38.460 0.002 0.000 0.955 360 Y HN 0.169 nan 8.280 nan 0.000 0.495 361 S N -0.721 115.006 115.700 0.045 0.000 2.368 361 S HA -0.298 4.172 4.470 0.000 0.000 0.226 361 S C 2.481 177.085 174.600 0.008 0.000 1.044 361 S CA 1.749 59.898 58.200 -0.085 0.000 1.062 361 S CB -1.279 61.885 63.200 -0.060 0.000 0.931 361 S HN 0.731 nan 8.310 nan 0.000 0.440 362 c N 1.250 119.881 118.600 0.052 0.000 2.581 362 c HA -0.016 4.554 4.570 0.000 0.000 0.287 362 c C 2.526 176.654 174.090 0.063 0.000 1.241 362 c CA 1.260 57.620 56.329 0.051 0.000 1.747 362 c CB -1.683 40.853 42.510 0.043 0.000 2.090 362 c HN 0.709 nan 8.230 nan 0.000 0.460 363 L N 1.528 122.799 121.223 0.080 0.000 2.085 363 L HA -0.161 4.179 4.340 0.000 0.000 0.218 363 L C 1.623 178.551 176.870 0.097 0.000 1.080 363 L CA 1.999 56.885 54.840 0.077 0.000 0.776 363 L CB -0.868 41.236 42.059 0.074 0.000 0.891 363 L HN 0.633 nan 8.230 nan 0.000 0.437 364 S N -0.283 115.509 115.700 0.153 0.000 3.483 364 S HA 0.460 4.930 4.470 0.000 0.000 0.274 364 S C 1.102 175.734 174.600 0.054 0.000 1.289 364 S CA -0.181 58.102 58.200 0.139 0.000 0.938 364 S CB 0.505 63.861 63.200 0.260 0.000 1.453 364 S HN 0.602 nan 8.310 nan 0.000 0.494 365 G N 3.084 111.909 108.800 0.043 0.000 3.639 365 G HA2 -0.405 3.555 3.960 0.000 0.000 0.224 365 G HA3 -0.405 3.555 3.960 0.000 0.000 0.224 365 G C 0.368 175.277 174.900 0.016 0.000 1.339 365 G CA 0.287 45.400 45.100 0.022 0.000 0.933 365 G HN 0.861 nan 8.290 nan 0.000 0.568 366 N N 1.410 120.114 118.700 0.006 0.000 2.374 366 N HA 0.248 4.988 4.740 0.000 0.000 0.241 366 N C 0.998 176.525 175.510 0.027 0.000 1.262 366 N CA 1.541 54.596 53.050 0.007 0.000 0.880 366 N CB 0.857 39.340 38.487 -0.008 0.000 1.105 366 N HN 0.380 nan 8.380 nan 0.000 0.438 367 T N 0.861 115.436 114.554 0.035 0.000 3.019 367 T HA -0.011 4.339 4.350 0.000 0.000 0.247 367 T C 1.793 176.548 174.700 0.091 0.000 0.992 367 T CA 0.324 62.461 62.100 0.063 0.000 1.036 367 T CB -0.284 68.616 68.868 0.053 0.000 1.063 367 T HN 0.594 nan 8.240 nan 0.000 0.476 368 S N 1.909 117.645 115.700 0.059 0.000 2.359 368 S HA -0.156 4.314 4.470 0.000 0.000 0.223 368 S C 2.440 177.087 174.600 0.079 0.000 1.039 368 S CA 1.684 59.918 58.200 0.057 0.000 1.042 368 S CB -0.637 62.579 63.200 0.026 0.000 0.915 368 S HN 0.511 nan 8.310 nan 0.000 0.439 369 A N 0.325 123.179 122.820 0.056 0.000 2.042 369 A HA -0.126 4.194 4.320 0.000 0.000 0.222 369 A C 1.500 179.133 177.584 0.082 0.000 1.167 369 A CA 1.158 53.227 52.037 0.053 0.000 0.649 369 A CB -1.636 17.381 19.000 0.029 0.000 0.809 369 A HN 0.636 nan 8.150 nan 0.000 0.457 370 c N 0.894 119.564 118.600 0.117 0.000 2.590 370 c HA 0.258 4.828 4.570 0.000 0.000 0.411 370 c C 0.718 174.938 174.090 0.216 0.000 1.420 370 c CA 0.073 56.475 56.329 0.123 0.000 1.643 370 c CB -1.355 41.228 42.510 0.122 0.000 2.528 370 c HN 0.564 nan 8.230 nan 0.000 0.606 371 M N 6.499 126.156 119.600 0.095 0.000 2.080 371 M HA 0.311 4.791 4.480 0.000 0.000 0.350 371 M C -0.618 175.744 176.300 0.103 0.000 1.143 371 M CA -0.137 55.252 55.300 0.149 0.000 1.064 371 M CB 0.338 32.981 32.600 0.072 0.000 1.429 371 M HN 0.579 nan 8.290 nan 0.000 0.418 372 Y N 1.121 121.433 120.300 0.020 0.000 2.230 372 Y HA 0.599 5.149 4.550 0.000 0.000 0.354 372 Y C 1.106 177.023 175.900 0.028 0.000 1.343 372 Y CA -0.511 57.605 58.100 0.027 0.000 1.693 372 Y CB 0.588 39.068 38.460 0.034 0.000 1.553 372 Y HN 0.766 nan 8.280 nan 0.000 0.599 373 S N -0.955 114.864 115.700 0.198 0.000 2.655 373 S HA 0.511 4.981 4.470 0.000 0.000 0.273 373 S C -2.019 172.663 174.600 0.137 0.000 1.177 373 S CA -1.160 57.116 58.200 0.126 0.000 0.918 373 S CB 1.000 64.243 63.200 0.071 0.000 1.217 373 S HN 0.614 nan 8.310 nan 0.000 0.492 374 K N 0.596 121.065 120.400 0.114 0.000 3.200 374 K HA 0.385 4.705 4.320 0.000 0.000 0.179 374 K C -0.235 176.421 176.600 0.093 0.000 1.153 374 K CA -0.578 55.791 56.287 0.136 0.000 0.836 374 K CB 0.360 33.007 32.500 0.244 0.000 1.051 374 K HN 0.476 nan 8.250 nan 0.000 0.594 375 T N -0.603 113.986 114.554 0.058 0.000 3.043 375 T HA -0.040 4.310 4.350 0.000 0.000 0.263 375 T C 0.545 175.263 174.700 0.030 0.000 1.094 375 T CA 0.483 62.606 62.100 0.038 0.000 1.127 375 T CB -0.036 68.845 68.868 0.021 0.000 0.905 375 T HN 0.343 nan 8.240 nan 0.000 0.490 376 E N 1.290 121.507 120.200 0.028 0.000 2.508 376 E HA 0.361 4.711 4.350 0.000 0.000 0.266 376 E C 0.687 177.290 176.600 0.004 0.000 1.010 376 E CA 0.302 56.707 56.400 0.007 0.000 0.955 376 E CB 0.226 29.925 29.700 -0.001 0.000 0.946 376 E HN 0.393 nan 8.360 nan 0.000 0.454 377 G N 0.994 109.787 108.800 -0.012 0.000 2.535 377 G HA2 0.451 4.411 3.960 0.000 0.000 0.303 377 G HA3 0.451 4.411 3.960 0.000 0.000 0.303 377 G C 0.625 175.508 174.900 -0.029 0.000 1.237 377 G CA -0.082 45.011 45.100 -0.013 0.000 0.986 377 G HN 0.596 nan 8.290 nan 0.000 0.494 378 A N -0.633 122.173 122.820 -0.025 0.000 1.877 378 A HA 0.023 4.343 4.320 0.000 0.000 0.216 378 A C 2.226 179.784 177.584 -0.042 0.000 1.186 378 A CA 1.023 53.039 52.037 -0.035 0.000 0.620 378 A CB -0.523 18.464 19.000 -0.021 0.000 0.822 378 A HN 0.471 nan 8.150 nan 0.000 0.443 379 L N 0.835 122.037 121.223 -0.035 0.000 2.622 379 L HA -0.011 4.329 4.340 0.000 0.000 0.233 379 L C 1.392 178.224 176.870 -0.064 0.000 1.156 379 L CA 0.563 55.379 54.840 -0.040 0.000 0.866 379 L CB -0.964 41.078 42.059 -0.028 0.000 0.980 379 L HN 0.536 nan 8.230 nan 0.000 0.448 380 T N -1.719 112.792 114.554 -0.072 0.000 2.888 380 T HA 0.002 4.352 4.350 0.000 0.000 0.301 380 T C 0.449 175.055 174.700 -0.157 0.000 1.001 380 T CA -0.325 61.714 62.100 -0.102 0.000 1.147 380 T CB 0.902 69.721 68.868 -0.082 0.000 0.931 380 T HN 0.088 nan 8.240 nan 0.000 0.541 381 T N 6.002 120.403 114.554 -0.255 0.000 2.834 381 T HA 0.270 4.620 4.350 0.000 0.000 0.298 381 T C -1.394 173.025 174.700 -0.467 0.000 0.966 381 T CA -1.682 60.121 62.100 -0.493 0.000 1.141 381 T CB 0.298 68.631 68.868 -0.893 0.000 0.905 381 T HN 0.648 nan 8.240 nan 0.000 0.535 382 P HA 0.166 nan 4.420 nan 0.000 0.254 382 P C -1.228 176.094 177.300 0.037 0.000 1.631 382 P CA -0.111 62.938 63.100 -0.086 0.000 0.861 382 P CB -0.981 30.733 31.700 0.023 0.000 1.663 383 Y N -1.960 118.339 120.300 -0.000 0.000 2.638 383 Y HA 0.581 5.131 4.550 0.000 0.000 0.334 383 Y C -1.092 174.810 175.900 0.003 0.000 1.182 383 Y CA -1.921 56.180 58.100 0.002 0.000 1.102 383 Y CB 0.404 38.865 38.460 0.002 0.000 1.343 383 Y HN -0.063 nan 8.280 nan 0.000 0.463 384 M N 0.654 120.399 119.600 0.242 0.000 2.658 384 M HA 0.873 5.353 4.480 0.000 0.000 0.295 384 M C -1.494 174.904 176.300 0.162 0.000 1.248 384 M CA -0.740 54.654 55.300 0.155 0.000 0.843 384 M CB 2.587 35.225 32.600 0.063 0.000 1.749 384 M HN 0.668 nan 8.290 nan 0.000 0.464 385 T N 2.098 116.722 114.554 0.116 0.000 2.934 385 T HA 0.792 5.142 4.350 0.000 0.000 0.283 385 T C -1.363 173.366 174.700 0.047 0.000 1.005 385 T CA -0.451 61.696 62.100 0.078 0.000 1.041 385 T CB 1.225 70.136 68.868 0.071 0.000 1.042 385 T HN 0.595 nan 8.240 nan 0.000 0.505 386 L N 2.936 124.179 121.223 0.032 0.000 2.949 386 L HA 0.326 4.666 4.340 0.000 0.000 0.258 386 L C -0.602 176.274 176.870 0.011 0.000 0.941 386 L CA -0.325 54.527 54.840 0.019 0.000 1.053 386 L CB 0.770 42.843 42.059 0.022 0.000 1.550 386 L HN 0.729 nan 8.230 nan 0.000 0.493 387 K N 4.215 124.617 120.400 0.003 0.000 3.156 387 K HA -0.160 4.160 4.320 0.000 0.000 0.266 387 K C 0.860 177.463 176.600 0.005 0.000 0.966 387 K CA 0.945 57.232 56.287 -0.000 0.000 0.719 387 K CB -1.650 30.847 32.500 -0.004 0.000 1.333 387 K HN 1.499 nan 8.250 nan 0.000 0.468 388 G N -0.409 108.396 108.800 0.008 0.000 2.246 388 G HA2 -0.312 3.648 3.960 0.000 0.000 0.273 388 G HA3 -0.312 3.648 3.960 0.000 0.000 0.273 388 G C -0.235 174.670 174.900 0.008 0.000 1.055 388 G CA 0.339 45.444 45.100 0.010 0.000 0.851 388 G HN 0.504 nan 8.290 nan 0.000 0.500 389 S N -2.224 113.482 115.700 0.010 0.000 2.588 389 S HA 0.730 5.200 4.470 0.000 0.000 0.269 389 S C -0.740 173.869 174.600 0.016 0.000 1.157 389 S CA -0.153 58.052 58.200 0.008 0.000 0.824 389 S CB 2.672 65.877 63.200 0.009 0.000 1.126 389 S HN 1.671 nan 8.310 nan 0.000 0.464 390 V N 1.802 121.724 119.914 0.012 0.000 2.447 390 V HA 0.628 4.748 4.120 0.000 0.000 0.292 390 V C -1.479 174.638 176.094 0.037 0.000 1.021 390 V CA -0.659 61.658 62.300 0.029 0.000 0.850 390 V CB 0.581 32.401 31.823 -0.005 0.000 1.005 390 V HN 0.768 nan 8.190 nan 0.000 0.426 391 I N 6.918 127.524 120.570 0.059 0.000 2.471 391 I HA 0.716 4.886 4.170 0.000 0.000 0.286 391 I C 0.659 176.833 176.117 0.095 0.000 1.079 391 I CA 0.945 62.280 61.300 0.059 0.000 1.398 391 I CB 1.215 39.247 38.000 0.053 0.000 1.403 391 I HN 0.916 nan 8.210 nan 0.000 0.530 392 A N 5.017 127.886 122.820 0.081 0.000 2.549 392 A HA 0.528 4.848 4.320 0.000 0.000 0.297 392 A C -0.645 176.988 177.584 0.081 0.000 1.061 392 A CA -0.753 51.355 52.037 0.117 0.000 0.690 392 A CB 1.200 20.264 19.000 0.107 0.000 1.287 392 A HN 0.557 nan 8.150 nan 0.000 0.402 393 N N 1.653 120.408 118.700 0.091 0.000 2.968 393 N HA 0.066 4.806 4.740 0.000 0.000 0.271 393 N C 0.378 175.922 175.510 0.056 0.000 1.174 393 N CA -0.316 52.772 53.050 0.063 0.000 1.096 393 N CB -0.415 38.106 38.487 0.057 0.000 1.403 393 N HN 0.500 nan 8.380 nan 0.000 0.522 394 c N 1.873 120.499 118.600 0.043 0.000 2.484 394 c HA -0.014 4.556 4.570 0.000 0.000 0.305 394 c C 1.972 176.078 174.090 0.027 0.000 1.506 394 c CA 0.352 56.700 56.329 0.030 0.000 1.627 394 c CB -1.579 40.942 42.510 0.019 0.000 1.530 394 c HN 0.675 nan 8.230 nan 0.000 0.609 395 K N -0.536 119.881 120.400 0.030 0.000 2.403 395 K HA 0.205 4.525 4.320 0.000 0.000 0.199 395 K C 1.969 178.581 176.600 0.020 0.000 1.199 395 K CA -0.028 56.274 56.287 0.024 0.000 0.924 395 K CB -0.134 32.380 32.500 0.024 0.000 1.137 395 K HN 0.286 nan 8.250 nan 0.000 0.510 396 M N 1.113 120.727 119.600 0.023 0.000 2.132 396 M HA -0.042 4.438 4.480 0.000 0.000 0.263 396 M C -0.182 176.133 176.300 0.024 0.000 1.065 396 M CA 1.347 56.655 55.300 0.013 0.000 1.122 396 M CB 0.239 32.846 32.600 0.011 0.000 1.365 396 M HN 0.058 nan 8.290 nan 0.000 0.411 397 T N -2.094 112.487 114.554 0.046 0.000 2.930 397 T HA 0.383 4.733 4.350 0.000 0.000 0.290 397 T C -0.376 174.343 174.700 0.032 0.000 1.052 397 T CA -0.947 61.184 62.100 0.053 0.000 1.017 397 T CB 1.623 70.555 68.868 0.107 0.000 1.137 397 T HN -0.026 nan 8.240 nan 0.000 0.511 398 T N 1.609 116.175 114.554 0.020 0.000 2.997 398 T HA 0.238 4.588 4.350 0.000 0.000 0.311 398 T C 0.227 174.922 174.700 -0.009 0.000 1.079 398 T CA -0.536 61.568 62.100 0.006 0.000 0.982 398 T CB -1.076 67.795 68.868 0.005 0.000 1.032 398 T HN 0.736 nan 8.240 nan 0.000 0.581 399 c N 4.705 123.296 118.600 -0.014 0.000 2.658 399 c HA 0.198 4.768 4.570 0.000 0.000 0.376 399 c C 1.310 175.382 174.090 -0.030 0.000 1.202 399 c CA -0.692 55.616 56.329 -0.035 0.000 1.435 399 c CB -1.852 40.641 42.510 -0.028 0.000 2.076 399 c HN 0.695 nan 8.230 nan 0.000 0.569 400 R N 2.129 122.607 120.500 -0.036 0.000 2.368 400 R HA 0.468 4.808 4.340 0.000 0.000 0.302 400 R C -0.622 175.658 176.300 -0.033 0.000 1.002 400 R CA -0.308 55.775 56.100 -0.028 0.000 0.929 400 R CB 0.810 31.096 30.300 -0.023 0.000 1.073 400 R HN 0.758 nan 8.270 nan 0.000 0.464 401 c N 5.042 123.627 118.600 -0.025 0.000 2.239 401 c HA 0.482 5.052 4.570 0.000 0.000 0.323 401 c C 1.545 175.623 174.090 -0.021 0.000 1.205 401 c CA -0.365 55.949 56.329 -0.025 0.000 1.584 401 c CB -0.404 42.093 42.510 -0.021 0.000 2.201 401 c HN 0.999 nan 8.230 nan 0.000 0.475 402 A N 4.159 126.966 122.820 -0.022 0.000 1.849 402 A HA -0.171 4.149 4.320 0.000 0.000 0.217 402 A C 1.771 179.345 177.584 -0.015 0.000 1.202 402 A CA 2.495 54.521 52.037 -0.018 0.000 0.629 402 A CB -1.032 17.957 19.000 -0.018 0.000 0.834 402 A HN 0.946 nan 8.150 nan 0.000 0.447 403 D N 0.101 120.491 120.400 -0.017 0.000 2.084 403 D HA -0.050 4.590 4.640 0.000 0.000 0.231 403 D C -1.829 174.462 176.300 -0.014 0.000 1.023 403 D CA 0.682 54.672 54.000 -0.016 0.000 0.934 403 D CB -0.744 40.045 40.800 -0.018 0.000 1.205 403 D HN 0.234 nan 8.370 nan 0.000 0.485 404 P HA 0.175 nan 4.420 nan 0.000 0.263 404 P C -2.469 174.824 177.300 -0.011 0.000 1.247 404 P CA -0.683 62.410 63.100 -0.012 0.000 0.876 404 P CB 1.004 32.697 31.700 -0.011 0.000 0.928 405 P HA 0.279 nan 4.420 nan 0.000 0.265 405 P C 0.385 177.680 177.300 -0.008 0.000 1.187 405 P CA 0.762 63.857 63.100 -0.009 0.000 0.766 405 P CB 0.526 32.221 31.700 -0.008 0.000 0.820 406 G N 1.705 110.500 108.800 -0.008 0.000 2.337 406 G HA2 0.166 4.126 3.960 0.000 0.000 0.310 406 G HA3 0.166 4.126 3.960 0.000 0.000 0.310 406 G C -1.649 173.247 174.900 -0.007 0.000 1.534 406 G CA -0.841 44.256 45.100 -0.006 0.000 0.982 406 G HN 0.389 nan 8.290 nan 0.000 0.672 407 I N 1.895 122.462 120.570 -0.004 0.000 2.337 407 I HA 0.307 4.477 4.170 0.000 0.000 0.285 407 I C 0.850 176.966 176.117 -0.002 0.000 1.041 407 I CA -0.621 60.677 61.300 -0.004 0.000 1.199 407 I CB 1.052 39.051 38.000 -0.002 0.000 1.370 407 I HN 0.349 nan 8.210 nan 0.000 0.470 408 I N 4.752 125.319 120.570 -0.005 0.000 2.752 408 I HA -0.054 4.116 4.170 0.000 0.000 0.289 408 I C 0.673 176.793 176.117 0.004 0.000 1.197 408 I CA 1.169 62.468 61.300 -0.002 0.000 1.432 408 I CB 0.700 38.696 38.000 -0.007 0.000 1.359 408 I HN 0.576 nan 8.210 nan 0.000 0.571 409 S N 5.584 121.290 115.700 0.010 0.000 2.579 409 S HA 0.466 4.936 4.470 0.000 0.000 0.272 409 S C -1.040 173.573 174.600 0.021 0.000 1.141 409 S CA -0.822 57.387 58.200 0.015 0.000 0.843 409 S CB 1.844 65.054 63.200 0.016 0.000 1.122 409 S HN 0.631 nan 8.310 nan 0.000 0.468 410 Q N 1.819 121.634 119.800 0.026 0.000 2.297 410 Q HA 0.773 5.113 4.340 0.000 0.000 0.269 410 Q C -1.139 174.886 176.000 0.043 0.000 1.051 410 Q CA -0.994 54.828 55.803 0.032 0.000 0.869 410 Q CB 1.341 30.096 28.738 0.029 0.000 1.346 410 Q HN 0.502 nan 8.270 nan 0.000 0.457 411 N N -0.645 118.089 118.700 0.056 0.000 3.049 411 N HA 0.162 4.902 4.740 0.000 0.000 0.244 411 N C -2.252 173.343 175.510 0.142 0.000 1.203 411 N CA -0.383 52.720 53.050 0.089 0.000 0.945 411 N CB 0.823 39.361 38.487 0.086 0.000 1.616 411 N HN 0.689 nan 8.380 nan 0.000 0.505 412 Y N 2.190 122.497 120.300 0.011 0.000 2.669 412 Y HA -0.113 4.437 4.550 0.000 0.000 0.097 412 Y C 1.107 177.015 175.900 0.014 0.000 1.785 412 Y CA 2.015 60.121 58.100 0.011 0.000 1.281 412 Y CB -0.871 37.594 38.460 0.009 0.000 1.921 412 Y HN 1.000 nan 8.280 nan 0.000 0.283 413 G N 3.989 112.524 108.800 -0.443 0.000 2.323 413 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 413 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 413 G C 0.629 175.443 174.900 -0.144 0.000 1.040 413 G CA 0.605 45.491 45.100 -0.356 0.000 0.942 413 G HN 0.763 nan 8.290 nan 0.000 0.506 414 E N -1.226 118.932 120.200 -0.071 0.000 2.476 414 E HA 0.433 4.783 4.350 0.000 0.000 0.193 414 E C 2.293 178.891 176.600 -0.003 0.000 0.966 414 E CA 0.378 56.765 56.400 -0.021 0.000 1.114 414 E CB -0.208 29.496 29.700 0.006 0.000 1.151 414 E HN 1.285 nan 8.360 nan 0.000 0.487 415 A N 0.503 123.326 122.820 0.006 0.000 2.066 415 A HA -0.265 4.055 4.320 0.000 0.000 0.231 415 A C 0.757 178.361 177.584 0.033 0.000 0.465 415 A CA 1.980 54.030 52.037 0.023 0.000 1.110 415 A CB -1.901 17.117 19.000 0.030 0.000 1.434 415 A HN 0.454 nan 8.150 nan 0.000 0.706 416 V N -2.872 117.061 119.914 0.030 0.000 2.841 416 V HA 0.800 4.920 4.120 0.000 0.000 0.310 416 V C -0.136 175.977 176.094 0.030 0.000 1.090 416 V CA -0.153 62.169 62.300 0.037 0.000 0.930 416 V CB 1.834 33.682 31.823 0.042 0.000 1.014 416 V HN 0.960 nan 8.190 nan 0.000 0.425 417 S N 3.924 119.643 115.700 0.032 0.000 2.541 417 S HA 0.740 5.210 4.470 0.000 0.000 0.283 417 S C -0.474 174.140 174.600 0.024 0.000 1.196 417 S CA -0.466 57.749 58.200 0.024 0.000 1.062 417 S CB 1.582 64.794 63.200 0.020 0.000 1.009 417 S HN 0.907 nan 8.310 nan 0.000 0.502 418 L N 4.014 125.248 121.223 0.018 0.000 2.277 418 L HA 0.553 4.893 4.340 0.000 0.000 0.284 418 L C -1.264 175.611 176.870 0.008 0.000 1.028 418 L CA -0.385 54.465 54.840 0.016 0.000 0.835 418 L CB 0.162 42.230 42.059 0.015 0.000 1.215 418 L HN 0.635 nan 8.230 nan 0.000 0.425 419 I N 4.495 125.067 120.570 0.003 0.000 2.307 419 I HA 0.246 4.416 4.170 0.000 0.000 0.287 419 I C -0.112 176.002 176.117 -0.005 0.000 1.054 419 I CA -0.406 60.891 61.300 -0.005 0.000 1.218 419 I CB 0.784 38.774 38.000 -0.018 0.000 1.398 419 I HN 0.596 nan 8.210 nan 0.000 0.475 420 D N 3.676 124.074 120.400 -0.003 0.000 2.433 420 D HA 0.249 4.889 4.640 0.000 0.000 0.255 420 D C 1.326 177.622 176.300 -0.006 0.000 1.226 420 D CA -0.237 53.762 54.000 -0.002 0.000 1.015 420 D CB 1.031 41.831 40.800 -0.000 0.000 1.091 420 D HN 0.320 nan 8.370 nan 0.000 0.527 421 R N -0.158 120.339 120.500 -0.005 0.000 2.073 421 R HA -0.098 4.242 4.340 0.000 0.000 0.229 421 R C 2.083 178.378 176.300 -0.009 0.000 1.120 421 R CA 1.063 57.159 56.100 -0.008 0.000 0.967 421 R CB -0.094 30.203 30.300 -0.007 0.000 0.862 421 R HN 0.493 nan 8.270 nan 0.000 0.436 422 Q N 0.284 120.080 119.800 -0.006 0.000 2.002 422 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 422 Q C 2.266 178.263 176.000 -0.006 0.000 0.988 422 Q CA 1.884 57.684 55.803 -0.005 0.000 0.843 422 Q CB -0.480 28.256 28.738 -0.003 0.000 0.908 422 Q HN 0.240 nan 8.270 nan 0.000 0.420 423 S N -0.245 115.452 115.700 -0.004 0.000 2.372 423 S HA -0.174 4.296 4.470 0.000 0.000 0.227 423 S C 0.733 175.328 174.600 -0.008 0.000 1.044 423 S CA 1.206 59.403 58.200 -0.004 0.000 1.050 423 S CB -0.169 63.029 63.200 -0.003 0.000 0.901 423 S HN 0.558 nan 8.310 nan 0.000 0.447 424 c N 0.095 118.688 118.600 -0.011 0.000 3.113 424 c HA 0.564 5.134 4.570 0.000 0.000 0.376 424 c C 0.834 174.914 174.090 -0.017 0.000 1.077 424 c CA -0.889 55.431 56.329 -0.015 0.000 1.253 424 c CB 0.339 42.838 42.510 -0.018 0.000 1.637 424 c HN 0.484 nan 8.230 nan 0.000 0.535 425 N N 1.889 120.578 118.700 -0.018 0.000 2.207 425 N HA 0.198 4.938 4.740 0.000 0.000 0.182 425 N C 0.005 175.503 175.510 -0.020 0.000 1.020 425 N CA 1.286 54.325 53.050 -0.018 0.000 0.858 425 N CB 0.142 38.617 38.487 -0.020 0.000 0.991 425 N HN 0.743 nan 8.380 nan 0.000 0.427 426 I N 1.640 122.197 120.570 -0.022 0.000 2.411 426 I HA 0.254 4.424 4.170 0.000 0.000 0.284 426 I C -0.424 175.673 176.117 -0.033 0.000 1.012 426 I CA -0.311 60.974 61.300 -0.025 0.000 1.119 426 I CB 2.356 40.344 38.000 -0.020 0.000 1.261 426 I HN -0.106 nan 8.210 nan 0.000 0.448 427 L N 4.988 126.184 121.223 -0.046 0.000 2.400 427 L HA 0.649 4.989 4.340 0.000 0.000 0.264 427 L C -0.106 176.718 176.870 -0.078 0.000 1.061 427 L CA -0.341 54.459 54.840 -0.066 0.000 0.799 427 L CB 2.058 44.064 42.059 -0.089 0.000 1.240 427 L HN 0.734 nan 8.230 nan 0.000 0.461 428 S N 1.864 117.506 115.700 -0.096 0.000 2.614 428 S HA 0.307 4.777 4.470 0.000 0.000 0.259 428 S C -0.993 173.531 174.600 -0.128 0.000 1.118 428 S CA -0.757 57.385 58.200 -0.096 0.000 1.065 428 S CB 0.918 64.085 63.200 -0.055 0.000 1.121 428 S HN 0.300 nan 8.310 nan 0.000 0.458 429 L N 2.853 123.950 121.223 -0.211 0.000 2.648 429 L HA 0.399 4.739 4.340 0.000 0.000 0.238 429 L C -0.212 176.623 176.870 -0.057 0.000 1.316 429 L CA 0.366 55.051 54.840 -0.257 0.000 1.241 429 L CB -1.697 39.853 42.059 -0.848 0.000 1.499 429 L HN 0.762 nan 8.230 nan 0.000 0.411 430 D N 1.995 122.383 120.400 -0.020 0.000 3.205 430 D HA -0.116 4.524 4.640 0.000 0.000 0.227 430 D C 1.186 177.512 176.300 0.044 0.000 1.171 430 D CA 1.294 55.307 54.000 0.022 0.000 0.929 430 D CB -0.720 40.106 40.800 0.045 0.000 0.900 430 D HN 0.772 nan 8.370 nan 0.000 0.404 431 G N -0.304 108.511 108.800 0.024 0.000 3.435 431 G HA2 -0.166 3.794 3.960 0.000 0.000 0.197 431 G HA3 -0.166 3.794 3.960 0.000 0.000 0.197 431 G C 0.414 175.328 174.900 0.023 0.000 1.497 431 G CA -0.032 45.088 45.100 0.034 0.000 1.043 431 G HN 0.802 nan 8.290 nan 0.000 0.466 432 I N -0.658 119.922 120.570 0.016 0.000 3.076 432 I HA 0.910 5.080 4.170 0.000 0.000 0.313 432 I C -0.673 175.422 176.117 -0.037 0.000 1.053 432 I CA -0.789 60.511 61.300 -0.000 0.000 1.048 432 I CB 2.460 40.472 38.000 0.021 0.000 1.264 432 I HN 0.039 nan 8.210 nan 0.000 0.498 433 T N 4.197 118.732 114.554 -0.032 0.000 3.160 433 T HA 0.430 4.780 4.350 0.000 0.000 0.344 433 T C -0.619 174.061 174.700 -0.032 0.000 0.981 433 T CA -0.331 61.745 62.100 -0.039 0.000 1.170 433 T CB 0.553 69.408 68.868 -0.022 0.000 1.016 433 T HN 0.275 nan 8.240 nan 0.000 0.492 434 L N 2.194 123.387 121.223 -0.050 0.000 2.418 434 L HA 0.570 4.910 4.340 0.000 0.000 0.265 434 L C 0.684 177.542 176.870 -0.021 0.000 1.143 434 L CA -0.447 54.373 54.840 -0.032 0.000 0.809 434 L CB 0.397 42.430 42.059 -0.044 0.000 1.124 434 L HN 0.401 nan 8.230 nan 0.000 0.456 435 R N 1.434 121.932 120.500 -0.004 0.000 2.230 435 R HA 0.300 4.640 4.340 0.000 0.000 0.337 435 R C 0.519 176.820 176.300 0.002 0.000 1.063 435 R CA -0.286 55.816 56.100 0.002 0.000 0.935 435 R CB 0.170 30.483 30.300 0.022 0.000 1.121 435 R HN 0.434 nan 8.270 nan 0.000 0.486 436 L N 1.098 122.316 121.223 -0.008 0.000 2.376 436 L HA 0.156 4.496 4.340 0.000 0.000 0.219 436 L C 0.590 177.459 176.870 -0.001 0.000 1.133 436 L CA 1.127 55.963 54.840 -0.006 0.000 0.816 436 L CB -0.374 41.677 42.059 -0.014 0.000 0.933 436 L HN 0.600 nan 8.230 nan 0.000 0.449 437 S N -1.653 114.045 115.700 -0.003 0.000 2.607 437 S HA 0.825 5.295 4.470 0.000 0.000 0.273 437 S C -0.587 174.002 174.600 -0.017 0.000 1.148 437 S CA 0.012 58.207 58.200 -0.008 0.000 0.833 437 S CB 1.903 65.093 63.200 -0.017 0.000 1.130 437 S HN 0.325 nan 8.310 nan 0.000 0.470 438 G N 1.476 110.256 108.800 -0.034 0.000 2.352 438 G HA2 0.436 4.396 3.960 0.000 0.000 0.303 438 G HA3 0.436 4.396 3.960 0.000 0.000 0.303 438 G C -1.838 172.989 174.900 -0.123 0.000 1.593 438 G CA -0.373 44.669 45.100 -0.098 0.000 0.963 438 G HN 0.927 nan 8.290 nan 0.000 0.685 439 E N -0.430 119.575 120.200 -0.324 0.000 2.456 439 E HA 0.848 5.198 4.350 0.000 0.000 0.276 439 E C -1.631 174.559 176.600 -0.683 0.000 0.981 439 E CA -1.125 55.114 56.400 -0.268 0.000 0.814 439 E CB 2.437 32.071 29.700 -0.110 0.000 1.382 439 E HN 0.399 nan 8.360 nan 0.000 0.459 440 F N -0.130 119.821 119.950 0.002 0.000 2.641 440 F HA 0.384 4.911 4.527 0.000 0.000 0.308 440 F C -1.346 174.457 175.800 0.006 0.000 1.105 440 F CA -0.581 57.421 58.000 0.004 0.000 0.964 440 F CB 2.322 41.325 39.000 0.005 0.000 1.294 440 F HN 0.477 nan 8.300 nan 0.000 0.442 441 D N 0.691 121.198 120.400 0.177 0.000 2.602 441 D HA 0.866 5.506 4.640 0.000 0.000 0.236 441 D C -1.112 175.250 176.300 0.103 0.000 1.209 441 D CA -0.851 53.215 54.000 0.110 0.000 0.831 441 D CB 2.121 42.956 40.800 0.058 0.000 1.478 441 D HN 0.794 nan 8.370 nan 0.000 0.438 442 A N -0.019 122.851 122.820 0.082 0.000 2.467 442 A HA 0.875 5.195 4.320 0.000 0.000 0.301 442 A C -1.418 176.209 177.584 0.070 0.000 1.126 442 A CA -0.709 51.372 52.037 0.074 0.000 0.632 442 A CB 1.369 20.420 19.000 0.085 0.000 1.331 442 A HN 0.529 nan 8.150 nan 0.000 0.482 443 T N -0.455 114.142 114.554 0.072 0.000 2.883 443 T HA 0.636 4.986 4.350 0.000 0.000 0.301 443 T C -1.994 172.778 174.700 0.120 0.000 1.158 443 T CA -0.189 61.961 62.100 0.083 0.000 1.007 443 T CB 1.470 70.366 68.868 0.046 0.000 1.186 443 T HN 0.870 nan 8.240 nan 0.000 0.499 444 Y N 2.246 122.548 120.300 0.003 0.000 2.373 444 Y HA 0.586 5.136 4.550 0.000 0.000 0.336 444 Y C -0.957 174.943 175.900 -0.000 0.000 0.979 444 Y CA -0.480 57.620 58.100 0.000 0.000 1.080 444 Y CB 1.429 39.888 38.460 -0.003 0.000 1.190 444 Y HN 0.768 nan 8.280 nan 0.000 0.446 445 Q N 3.132 122.882 119.800 -0.084 0.000 2.633 445 Q HA 0.444 4.784 4.340 0.000 0.000 0.289 445 Q C -2.023 173.921 176.000 -0.093 0.000 0.940 445 Q CA -1.274 54.526 55.803 -0.005 0.000 0.785 445 Q CB 2.103 30.843 28.738 0.005 0.000 1.467 445 Q HN 0.544 nan 8.270 nan 0.000 0.401 446 K N 0.800 121.184 120.400 -0.026 0.000 2.259 446 K HA 0.529 4.849 4.320 0.000 0.000 0.252 446 K C -1.186 175.400 176.600 -0.024 0.000 0.936 446 K CA -0.780 55.484 56.287 -0.038 0.000 0.810 446 K CB 1.045 33.545 32.500 -0.000 0.000 1.143 446 K HN 0.663 nan 8.250 nan 0.000 0.427 447 N N 4.361 123.042 118.700 -0.031 0.000 2.511 447 N HA 0.300 5.040 4.740 0.000 0.000 0.249 447 N C -0.511 174.991 175.510 -0.013 0.000 0.971 447 N CA -0.353 52.685 53.050 -0.020 0.000 0.938 447 N CB 0.931 39.403 38.487 -0.026 0.000 1.131 447 N HN 0.495 nan 8.380 nan 0.000 0.505 448 I N 0.515 121.082 120.570 -0.006 0.000 2.638 448 I HA 0.114 4.284 4.170 0.000 0.000 0.286 448 I C 0.639 176.754 176.117 -0.003 0.000 1.088 448 I CA 0.160 61.459 61.300 -0.002 0.000 1.397 448 I CB 0.786 38.787 38.000 0.003 0.000 1.414 448 I HN 0.238 nan 8.210 nan 0.000 0.566 449 S N 6.198 121.897 115.700 -0.002 0.000 2.389 449 S HA 0.405 4.875 4.470 0.000 0.000 0.201 449 S C -0.197 174.404 174.600 0.000 0.000 1.422 449 S CA -0.675 57.524 58.200 -0.002 0.000 1.216 449 S CB 0.195 63.393 63.200 -0.004 0.000 1.130 449 S HN 0.468 nan 8.310 nan 0.000 0.465 450 I N 0.742 121.313 120.570 0.001 0.000 2.813 450 I HA 0.356 4.526 4.170 0.000 0.000 0.287 450 I C 0.216 176.334 176.117 0.002 0.000 1.196 450 I CA -0.061 61.240 61.300 0.003 0.000 1.421 450 I CB 0.455 38.457 38.000 0.003 0.000 1.365 450 I HN 0.249 nan 8.210 nan 0.000 0.591 451 Q N 4.105 123.907 119.800 0.003 0.000 2.322 451 Q HA 0.291 4.631 4.340 0.000 0.000 0.265 451 Q C -1.160 174.842 176.000 0.004 0.000 0.985 451 Q CA -0.615 55.190 55.803 0.003 0.000 0.849 451 Q CB 2.071 30.812 28.738 0.004 0.000 1.274 451 Q HN 0.793 nan 8.270 nan 0.000 0.449 452 D N 0.461 120.864 120.400 0.004 0.000 2.354 452 D HA 0.352 4.992 4.640 0.000 0.000 0.247 452 D C 0.149 176.452 176.300 0.005 0.000 1.138 452 D CA -0.387 53.616 54.000 0.004 0.000 0.958 452 D CB 1.020 41.823 40.800 0.004 0.000 1.144 452 D HN 0.275 nan 8.370 nan 0.000 0.458 453 S N -0.731 114.973 115.700 0.006 0.000 3.728 453 S HA 0.606 5.076 4.470 0.000 0.000 0.253 453 S C -1.574 173.031 174.600 0.008 0.000 1.032 453 S CA -0.346 57.858 58.200 0.008 0.000 1.323 453 S CB 0.486 63.691 63.200 0.009 0.000 1.223 453 S HN 0.740 nan 8.310 nan 0.000 0.728 454 Q N 0.000 119.806 119.800 0.010 0.000 2.315 454 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 454 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 454 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 454 Q HN 0.000 nan 8.270 nan 0.000 0.481