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 1rpz_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIILTIGCP GSGKSTWARE FIAKNPGFYN INRDDYRQSI XAHEERDEYK DATA SEQUENCE YTKKKEGIVT GXQFDTAKSI LYGGDSVKGV IISDTNLNPE RRLAWETFAK DATA SEQUENCE EYGWKVEHKV FDVPWTELVK RNSKRGTKAV PIDVLRSXYK SXREYLGLPV DATA SEQUENCE YNGTPGKPKA VIFDVDGTLA KXXXXXXXXX XXXXXXVINP XVVELSKXYA DATA SEQUENCE LXGYQIVVVS GRESGTKEDP TKYYRXTRKW VEDIAGVPLV XQCQREQGDT DATA SEQUENCE RKDDVVKEEI FWKHIAPHFD VKLAIDDRTQ VVEXWRRIGV ECWQVASGDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.696 176.600 0.160 0.000 0.988 2 K CA 0.000 56.370 56.287 0.139 0.000 0.838 2 K CB 0.000 32.549 32.500 0.082 0.000 1.064 3 K N 2.374 122.833 120.400 0.099 0.000 2.221 3 K HA 0.629 4.950 4.320 0.001 0.000 0.243 3 K C -0.570 176.096 176.600 0.111 0.000 0.968 3 K CA -0.858 55.525 56.287 0.160 0.000 0.846 3 K CB 1.585 34.217 32.500 0.220 0.000 1.141 3 K HN 0.419 nan 8.250 nan 0.000 0.434 4 I N 3.411 124.055 120.570 0.124 0.000 2.502 4 I HA 0.241 4.412 4.170 0.001 0.000 0.276 4 I C -0.648 175.472 176.117 0.005 0.000 1.057 4 I CA -0.783 60.542 61.300 0.042 0.000 1.163 4 I CB 0.942 38.991 38.000 0.082 0.000 1.288 4 I HN 0.536 nan 8.210 nan 0.000 0.479 5 I N 6.360 126.929 120.570 -0.002 0.000 2.496 5 I HA 0.190 4.360 4.170 0.001 0.000 0.285 5 I C -0.105 175.893 176.117 -0.198 0.000 1.080 5 I CA -0.056 61.209 61.300 -0.058 0.000 1.404 5 I CB 0.570 38.541 38.000 -0.048 0.000 1.403 5 I HN 0.288 nan 8.210 nan 0.000 0.539 6 L N 5.978 127.047 121.223 -0.255 0.000 2.307 6 L HA 0.428 4.768 4.340 0.001 0.000 0.284 6 L C 0.280 176.920 176.870 -0.384 0.000 1.023 6 L CA -0.731 53.855 54.840 -0.424 0.000 0.810 6 L CB 1.749 43.452 42.059 -0.595 0.000 1.231 6 L HN 0.603 nan 8.230 nan 0.000 0.423 7 T N 0.157 114.510 114.554 -0.334 0.000 2.806 7 T HA 0.599 4.949 4.350 0.001 0.000 0.290 7 T C -0.354 174.192 174.700 -0.257 0.000 0.966 7 T CA -0.550 61.405 62.100 -0.242 0.000 1.060 7 T CB 1.230 69.946 68.868 -0.254 0.000 0.927 7 T HN 0.210 nan 8.240 nan 0.000 0.485 8 I N 3.317 123.776 120.570 -0.185 0.000 2.359 8 I HA 0.714 4.884 4.170 0.001 0.000 0.284 8 I C 0.649 176.708 176.117 -0.096 0.000 1.018 8 I CA 0.053 61.182 61.300 -0.285 0.000 1.173 8 I CB 1.014 38.675 38.000 -0.564 0.000 1.326 8 I HN 1.116 nan 8.210 nan 0.000 0.462 9 G N 4.002 112.738 108.800 -0.107 0.000 2.601 9 G HA2 0.467 4.428 3.960 0.001 0.000 0.291 9 G HA3 0.467 4.428 3.960 0.001 0.000 0.291 9 G C -1.345 173.521 174.900 -0.057 0.000 1.456 9 G CA -0.531 44.554 45.100 -0.025 0.000 0.804 9 G HN 0.495 nan 8.290 nan 0.000 0.499 10 C N 0.343 119.646 119.300 0.005 0.000 2.480 10 C HA 0.567 5.028 4.460 0.001 0.000 0.358 10 C C -1.793 173.168 174.990 -0.048 0.000 1.309 10 C CA -0.705 58.319 59.018 0.010 0.000 2.465 10 C CB 0.976 28.778 27.740 0.103 0.000 2.379 10 C HN 0.520 nan 8.230 nan 0.000 0.642 11 P HA 0.161 nan 4.420 nan 0.000 0.264 11 P C 0.428 177.670 177.300 -0.097 0.000 1.183 11 P CA 1.887 64.937 63.100 -0.083 0.000 0.763 11 P CB 0.113 31.770 31.700 -0.072 0.000 0.807 12 G N 2.709 111.444 108.800 -0.108 0.000 2.314 12 G HA2 -0.249 3.711 3.960 0.001 0.000 0.292 12 G HA3 -0.249 3.711 3.960 0.001 0.000 0.292 12 G C 0.681 175.525 174.900 -0.094 0.000 1.059 12 G CA 0.467 45.505 45.100 -0.104 0.000 0.982 12 G HN 0.578 nan 8.290 nan 0.000 0.505 13 S N -2.030 113.606 115.700 -0.107 0.000 2.512 13 S HA 0.508 4.979 4.470 0.001 0.000 0.216 13 S C 1.895 176.458 174.600 -0.061 0.000 1.006 13 S CA 1.068 59.235 58.200 -0.054 0.000 0.915 13 S CB 0.975 64.164 63.200 -0.018 0.000 0.824 13 S HN 2.242 nan 8.310 nan 0.000 0.497 14 G N 1.819 110.509 108.800 -0.183 0.000 2.380 14 G HA2 -0.241 3.719 3.960 0.001 0.000 0.197 14 G HA3 -0.241 3.719 3.960 0.001 0.000 0.197 14 G C 0.842 175.451 174.900 -0.486 0.000 1.001 14 G CA 0.100 45.094 45.100 -0.176 0.000 0.668 14 G HN 0.368 nan 8.290 nan 0.000 0.483 15 K N 0.858 120.684 120.400 -0.958 0.000 2.007 15 K HA -0.242 4.078 4.320 0.001 0.000 0.231 15 K C 2.560 178.935 176.600 -0.374 0.000 1.044 15 K CA 2.290 57.949 56.287 -1.048 0.000 0.996 15 K CB -0.645 31.461 32.500 -0.658 0.000 0.738 15 K HN 0.319 nan 8.250 nan 0.000 0.447 16 S N 0.239 115.800 115.700 -0.231 0.000 2.359 16 S HA -0.138 4.333 4.470 0.001 0.000 0.224 16 S C 2.071 176.649 174.600 -0.037 0.000 1.035 16 S CA 1.887 60.026 58.200 -0.102 0.000 1.018 16 S CB -0.422 62.715 63.200 -0.104 0.000 0.876 16 S HN 0.384 nan 8.310 nan 0.000 0.448 17 T N 0.411 114.944 114.554 -0.035 0.000 2.803 17 T HA -0.162 4.189 4.350 0.001 0.000 0.269 17 T C 1.223 175.969 174.700 0.077 0.000 1.052 17 T CA 1.406 63.513 62.100 0.012 0.000 1.136 17 T CB -0.295 68.584 68.868 0.019 0.000 0.864 17 T HN 0.692 nan 8.240 nan 0.000 0.467 18 W N 1.954 123.217 121.300 -0.062 0.000 2.378 18 W HA 0.063 4.724 4.660 0.001 0.000 0.313 18 W C 2.521 179.067 176.519 0.045 0.000 1.197 18 W CA 0.959 58.333 57.345 0.049 0.000 1.304 18 W CB -0.609 28.965 29.460 0.189 0.000 1.148 18 W HN 0.169 nan 8.180 nan 0.000 0.494 19 A N 0.737 123.613 122.820 0.093 0.000 2.076 19 A HA -0.177 4.143 4.320 0.001 0.000 0.220 19 A C 2.075 179.552 177.584 -0.179 0.000 1.160 19 A CA 1.793 53.722 52.037 -0.180 0.000 0.653 19 A CB -0.819 18.239 19.000 0.097 0.000 0.801 19 A HN 0.498 nan 8.150 nan 0.000 0.455 20 R N -0.601 119.830 120.500 -0.114 0.000 2.066 20 R HA -0.069 4.271 4.340 0.001 0.000 0.224 20 R C 2.229 178.456 176.300 -0.122 0.000 1.122 20 R CA 1.148 57.196 56.100 -0.086 0.000 0.974 20 R CB -0.258 30.012 30.300 -0.051 0.000 0.871 20 R HN 0.582 nan 8.270 nan 0.000 0.435 21 E N 0.191 120.304 120.200 -0.145 0.000 2.077 21 E HA -0.220 4.131 4.350 0.001 0.000 0.193 21 E C 1.697 178.153 176.600 -0.241 0.000 0.989 21 E CA 1.156 57.463 56.400 -0.154 0.000 0.800 21 E CB -0.234 29.398 29.700 -0.112 0.000 0.746 21 E HN 0.295 nan 8.360 nan 0.000 0.452 22 F N 1.342 120.960 119.950 -0.555 0.000 2.051 22 F HA -0.132 4.396 4.527 0.001 0.000 0.296 22 F C 2.393 177.926 175.800 -0.445 0.000 1.122 22 F CA 1.649 59.247 58.000 -0.669 0.000 1.201 22 F CB -0.331 37.879 39.000 -1.316 0.000 0.978 22 F HN -0.059 nan 8.300 nan 0.000 0.472 23 I N 0.393 120.843 120.570 -0.200 0.000 2.335 23 I HA -0.335 3.836 4.170 0.001 0.000 0.251 23 I C 2.489 178.504 176.117 -0.169 0.000 1.129 23 I CA 1.203 62.428 61.300 -0.125 0.000 1.402 23 I CB -0.785 37.212 38.000 -0.005 0.000 1.069 23 I HN 0.286 nan 8.210 nan 0.000 0.424 24 A N -0.106 122.611 122.820 -0.170 0.000 2.172 24 A HA -0.123 4.197 4.320 0.001 0.000 0.216 24 A C 2.123 179.603 177.584 -0.172 0.000 1.154 24 A CA 1.297 53.252 52.037 -0.136 0.000 0.701 24 A CB -0.112 18.823 19.000 -0.109 0.000 0.789 24 A HN 0.221 nan 8.150 nan 0.000 0.465 25 K N -0.879 119.355 120.400 -0.278 0.000 2.399 25 K HA 0.133 4.454 4.320 0.001 0.000 0.196 25 K C -0.548 175.857 176.600 -0.326 0.000 1.117 25 K CA 0.237 56.354 56.287 -0.283 0.000 0.965 25 K CB -0.036 32.275 32.500 -0.315 0.000 0.983 25 K HN 0.407 nan 8.250 nan 0.000 0.531 26 N N 2.461 120.884 118.700 -0.462 0.000 2.609 26 N HA 0.232 4.973 4.740 0.001 0.000 0.234 26 N C -2.819 172.642 175.510 -0.081 0.000 1.001 26 N CA -1.443 51.403 53.050 -0.341 0.000 0.926 26 N CB 1.416 39.486 38.487 -0.695 0.000 1.130 26 N HN -0.127 nan 8.380 nan 0.000 0.510 27 P HA 0.131 nan 4.420 nan 0.000 0.268 27 P C 0.882 178.107 177.300 -0.124 0.000 1.208 27 P CA 0.427 63.480 63.100 -0.080 0.000 0.777 27 P CB 0.690 32.350 31.700 -0.066 0.000 0.875 28 G N -0.051 108.585 108.800 -0.274 0.000 2.157 28 G HA2 -0.233 3.727 3.960 0.001 0.000 0.248 28 G HA3 -0.233 3.727 3.960 0.001 0.000 0.248 28 G C -0.260 174.123 174.900 -0.862 0.000 0.979 28 G CA -0.532 44.274 45.100 -0.490 0.000 0.650 28 G HN 0.371 nan 8.290 nan 0.000 0.529 29 F N 0.198 119.792 119.950 -0.594 0.000 2.482 29 F HA 0.761 5.288 4.527 0.001 0.000 0.331 29 F C 0.241 175.700 175.800 -0.569 0.000 1.115 29 F CA -1.055 56.673 58.000 -0.453 0.000 0.955 29 F CB 1.446 40.387 39.000 -0.098 0.000 1.136 29 F HN 0.080 nan 8.300 nan 0.000 0.452 30 Y N 1.292 121.701 120.300 0.183 0.000 2.536 30 Y HA 0.312 4.862 4.550 0.001 0.000 0.347 30 Y C -0.110 175.845 175.900 0.092 0.000 1.000 30 Y CA -1.186 56.974 58.100 0.100 0.000 1.051 30 Y CB 1.681 40.166 38.460 0.042 0.000 1.259 30 Y HN 0.482 nan 8.280 nan 0.000 0.468 31 N N 2.075 120.909 118.700 0.223 0.000 2.487 31 N HA 0.567 5.308 4.740 0.001 0.000 0.292 31 N C -1.585 173.963 175.510 0.063 0.000 1.108 31 N CA -0.202 52.909 53.050 0.101 0.000 0.956 31 N CB 0.888 39.409 38.487 0.058 0.000 1.176 31 N HN 0.632 nan 8.380 nan 0.000 0.484 32 I N 2.362 122.912 120.570 -0.033 0.000 2.534 32 I HA 0.279 4.450 4.170 0.001 0.000 0.288 32 I C -0.739 175.202 176.117 -0.293 0.000 1.077 32 I CA -0.767 60.473 61.300 -0.099 0.000 1.051 32 I CB 2.010 39.980 38.000 -0.050 0.000 1.234 32 I HN 0.496 nan 8.210 nan 0.000 0.425 33 N N 5.782 124.139 118.700 -0.571 0.000 2.324 33 N HA 0.383 5.124 4.740 0.001 0.000 0.285 33 N C 0.216 175.270 175.510 -0.760 0.000 1.076 33 N CA -0.592 52.146 53.050 -0.520 0.000 0.864 33 N CB 2.546 40.839 38.487 -0.324 0.000 1.632 33 N HN 0.560 nan 8.380 nan 0.000 0.478 34 R N 1.363 121.595 120.500 -0.447 0.000 2.062 34 R HA -0.070 4.271 4.340 0.001 0.000 0.231 34 R C 0.595 176.748 176.300 -0.245 0.000 1.136 34 R CA 1.102 57.011 56.100 -0.318 0.000 0.948 34 R CB -0.193 30.014 30.300 -0.156 0.000 0.845 34 R HN 0.577 nan 8.270 nan 0.000 0.430 35 D N 1.053 121.324 120.400 -0.214 0.000 2.149 35 D HA -0.174 4.466 4.640 0.001 0.000 0.194 35 D C 1.498 177.724 176.300 -0.123 0.000 1.001 35 D CA 1.423 55.321 54.000 -0.171 0.000 0.849 35 D CB -0.337 40.382 40.800 -0.135 0.000 0.939 35 D HN 0.157 nan 8.370 nan 0.000 0.449 36 D N -0.332 119.991 120.400 -0.128 0.000 2.087 36 D HA -0.158 4.483 4.640 0.001 0.000 0.192 36 D C 2.256 178.647 176.300 0.152 0.000 0.993 36 D CA 0.884 54.880 54.000 -0.008 0.000 0.828 36 D CB -0.714 40.072 40.800 -0.023 0.000 0.968 36 D HN 0.480 nan 8.370 nan 0.000 0.448 37 Y N 0.450 120.716 120.300 -0.057 0.000 2.165 37 Y HA -0.199 4.352 4.550 0.001 0.000 0.286 37 Y C 2.794 178.653 175.900 -0.069 0.000 1.155 37 Y CA 0.526 58.597 58.100 -0.049 0.000 1.164 37 Y CB -0.088 38.347 38.460 -0.041 0.000 0.978 37 Y HN -0.098 nan 8.280 nan 0.000 0.513 38 R N 0.605 121.112 120.500 0.012 0.000 2.083 38 R HA -0.232 4.108 4.340 0.001 0.000 0.237 38 R C 2.426 178.697 176.300 -0.048 0.000 1.137 38 R CA 1.976 57.952 56.100 -0.206 0.000 0.951 38 R CB -0.349 29.583 30.300 -0.613 0.000 0.851 38 R HN 0.387 nan 8.270 nan 0.000 0.434 39 Q N -0.652 119.154 119.800 0.009 0.000 2.119 39 Q HA -0.131 4.210 4.340 0.001 0.000 0.201 39 Q C 1.978 178.033 176.000 0.092 0.000 0.972 39 Q CA 1.800 57.676 55.803 0.123 0.000 0.847 39 Q CB -0.080 28.720 28.738 0.102 0.000 0.903 39 Q HN 0.264 nan 8.270 nan 0.000 0.433 40 S N 0.541 116.283 115.700 0.071 0.000 2.355 40 S HA -0.082 4.389 4.470 0.001 0.000 0.222 40 S C 1.309 175.914 174.600 0.007 0.000 1.031 40 S CA 0.743 58.968 58.200 0.042 0.000 0.993 40 S CB -0.643 62.586 63.200 0.048 0.000 0.859 40 S HN 0.489 nan 8.310 nan 0.000 0.453 44 H N 1.126 120.229 119.070 0.055 0.000 2.983 44 H HA 0.266 4.823 4.556 0.001 0.000 0.361 44 H C 0.475 175.825 175.328 0.037 0.000 1.145 44 H CA 1.143 57.223 56.048 0.053 0.000 1.404 44 H CB 0.545 30.355 29.762 0.080 0.000 1.356 44 H HN 0.667 nan 8.280 nan 0.000 0.612 45 E N -0.265 120.045 120.200 0.184 0.000 2.259 45 E HA 0.282 4.633 4.350 0.001 0.000 0.257 45 E C 1.085 177.718 176.600 0.055 0.000 0.998 45 E CA 0.041 56.494 56.400 0.089 0.000 0.866 45 E CB 0.840 30.577 29.700 0.062 0.000 1.220 45 E HN 0.736 nan 8.360 nan 0.000 0.415 46 E N 0.174 120.392 120.200 0.030 0.000 2.118 46 E HA -0.227 4.124 4.350 0.001 0.000 0.195 46 E C 1.854 178.450 176.600 -0.007 0.000 0.992 46 E CA 2.092 58.498 56.400 0.011 0.000 0.804 46 E CB -0.936 28.767 29.700 0.005 0.000 0.741 46 E HN 0.512 nan 8.360 nan 0.000 0.458 47 R N 1.268 121.763 120.500 -0.008 0.000 2.313 47 R HA 0.118 4.459 4.340 0.001 0.000 0.199 47 R C 0.560 176.833 176.300 -0.045 0.000 0.958 47 R CA 0.715 56.803 56.100 -0.021 0.000 1.047 47 R CB -0.605 29.688 30.300 -0.011 0.000 0.955 47 R HN 0.486 nan 8.270 nan 0.000 0.481 48 D N 0.618 120.974 120.400 -0.073 0.000 2.175 48 D HA 0.312 4.953 4.640 0.001 0.000 0.248 48 D C -0.904 175.239 176.300 -0.262 0.000 1.047 48 D CA -0.305 53.583 54.000 -0.186 0.000 0.883 48 D CB 1.681 42.326 40.800 -0.258 0.000 1.180 48 D HN 0.223 nan 8.370 nan 0.000 0.438 49 E N 1.065 121.110 120.200 -0.259 0.000 2.129 49 E HA 0.137 4.488 4.350 0.001 0.000 0.268 49 E C -0.614 175.891 176.600 -0.158 0.000 0.900 49 E CA -0.701 55.608 56.400 -0.150 0.000 0.755 49 E CB 0.958 30.622 29.700 -0.059 0.000 1.117 49 E HN 0.293 nan 8.360 nan 0.000 0.410 50 Y N 2.735 122.931 120.300 -0.173 0.000 2.652 50 Y HA 0.145 4.695 4.550 0.001 0.000 0.344 50 Y C -0.264 175.685 175.900 0.082 0.000 1.254 50 Y CA 0.320 58.451 58.100 0.052 0.000 1.480 50 Y CB 0.612 39.158 38.460 0.142 0.000 1.345 50 Y HN 0.154 nan 8.280 nan 0.000 0.617 51 K N 5.774 125.795 120.400 -0.632 0.000 2.394 51 K HA 0.160 4.480 4.320 0.001 0.000 0.260 51 K C -1.709 174.538 176.600 -0.589 0.000 0.967 51 K CA -0.871 55.171 56.287 -0.407 0.000 0.855 51 K CB 0.146 32.522 32.500 -0.206 0.000 1.101 51 K HN 0.653 nan 8.250 nan 0.000 0.433 52 Y N 2.028 122.198 120.300 -0.216 0.000 2.895 52 Y HA 0.007 4.558 4.550 0.001 0.000 0.334 52 Y C -0.238 175.634 175.900 -0.048 0.000 1.261 52 Y CA 1.423 59.532 58.100 0.015 0.000 1.560 52 Y CB 0.449 38.969 38.460 0.100 0.000 1.253 52 Y HN 0.504 nan 8.280 nan 0.000 0.582 53 T N 7.206 121.391 114.554 -0.615 0.000 3.193 53 T HA 0.188 4.538 4.350 0.001 0.000 0.332 53 T C 0.438 174.827 174.700 -0.518 0.000 1.208 53 T CA -0.925 60.889 62.100 -0.476 0.000 1.080 53 T CB 1.366 70.094 68.868 -0.234 0.000 1.180 53 T HN 0.709 nan 8.240 nan 0.000 0.469 54 K N 1.517 121.662 120.400 -0.424 0.000 2.020 54 K HA -0.203 4.118 4.320 0.001 0.000 0.212 54 K C 2.032 178.555 176.600 -0.127 0.000 1.050 54 K CA 1.458 57.599 56.287 -0.243 0.000 0.929 54 K CB -0.121 32.316 32.500 -0.104 0.000 0.714 54 K HN 0.250 nan 8.250 nan 0.000 0.443 55 K N 2.006 122.348 120.400 -0.095 0.000 2.089 55 K HA -0.190 4.131 4.320 0.001 0.000 0.210 55 K C 1.680 178.267 176.600 -0.022 0.000 1.048 55 K CA 1.785 58.044 56.287 -0.046 0.000 0.926 55 K CB -0.052 32.423 32.500 -0.042 0.000 0.714 55 K HN 0.130 nan 8.250 nan 0.000 0.448 56 K N -0.052 120.336 120.400 -0.020 0.000 2.062 56 K HA -0.057 4.263 4.320 0.001 0.000 0.205 56 K C 2.004 178.649 176.600 0.074 0.000 1.051 56 K CA 1.127 57.452 56.287 0.062 0.000 0.941 56 K CB -0.102 32.501 32.500 0.170 0.000 0.719 56 K HN 0.102 nan 8.250 nan 0.000 0.440 57 E N 0.654 120.873 120.200 0.031 0.000 2.058 57 E HA -0.156 4.195 4.350 0.001 0.000 0.194 57 E C 2.256 178.893 176.600 0.061 0.000 0.997 57 E CA 1.470 57.903 56.400 0.056 0.000 0.801 57 E CB -0.566 29.154 29.700 0.032 0.000 0.746 57 E HN 0.467 nan 8.360 nan 0.000 0.450 58 G N 1.874 110.694 108.800 0.033 0.000 2.446 58 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 58 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 58 G C 1.612 176.543 174.900 0.051 0.000 1.168 58 G CA 0.776 45.900 45.100 0.040 0.000 0.771 58 G HN 0.144 nan 8.290 nan 0.000 0.551 59 I N 0.755 121.352 120.570 0.045 0.000 2.179 59 I HA -0.126 4.045 4.170 0.001 0.000 0.242 59 I C 3.007 179.166 176.117 0.069 0.000 1.088 59 I CA 0.732 62.059 61.300 0.045 0.000 1.357 59 I CB -1.236 36.786 38.000 0.036 0.000 1.051 59 I HN 0.041 nan 8.210 nan 0.000 0.409 60 V N 0.871 120.842 119.914 0.095 0.000 2.255 60 V HA -0.313 3.808 4.120 0.001 0.000 0.247 60 V C 2.601 178.797 176.094 0.170 0.000 1.051 60 V CA 2.480 64.871 62.300 0.151 0.000 1.018 60 V CB -1.086 30.816 31.823 0.132 0.000 0.641 60 V HN 0.434 nan 8.190 nan 0.000 0.445 61 T N 0.113 114.749 114.554 0.136 0.000 2.624 61 T HA -0.128 4.222 4.350 0.001 0.000 0.268 61 T C 1.134 175.949 174.700 0.191 0.000 1.041 61 T CA 1.253 63.447 62.100 0.157 0.000 1.159 61 T CB -0.755 68.209 68.868 0.160 0.000 0.863 61 T HN 0.692 nan 8.240 nan 0.000 0.434 65 F N 2.693 122.595 119.950 -0.079 0.000 2.120 65 F HA -0.264 4.263 4.527 0.001 0.000 0.300 65 F C 1.868 177.675 175.800 0.011 0.000 1.095 65 F CA 1.834 59.666 58.000 -0.281 0.000 1.249 65 F CB -0.055 38.658 39.000 -0.479 0.000 0.995 65 F HN 0.194 nan 8.300 nan 0.000 0.480 66 D N -0.511 120.017 120.400 0.214 0.000 2.117 66 D HA -0.135 4.506 4.640 0.001 0.000 0.197 66 D C 2.279 178.663 176.300 0.142 0.000 0.987 66 D CA 1.869 55.969 54.000 0.166 0.000 0.829 66 D CB -0.755 40.105 40.800 0.099 0.000 0.961 66 D HN 0.211 nan 8.370 nan 0.000 0.460 67 T N 0.701 115.325 114.554 0.116 0.000 2.821 67 T HA -0.064 4.286 4.350 0.001 0.000 0.267 67 T C 1.987 176.759 174.700 0.120 0.000 1.046 67 T CA 1.262 63.420 62.100 0.096 0.000 1.139 67 T CB -0.219 68.714 68.868 0.107 0.000 0.871 67 T HN 0.181 nan 8.240 nan 0.000 0.454 68 A N 2.199 125.116 122.820 0.161 0.000 1.841 68 A HA -0.177 4.144 4.320 0.001 0.000 0.216 68 A C 2.241 179.914 177.584 0.148 0.000 1.199 68 A CA 1.746 53.877 52.037 0.157 0.000 0.621 68 A CB -0.585 18.590 19.000 0.291 0.000 0.835 68 A HN 0.431 nan 8.150 nan 0.000 0.445 69 K N -0.167 120.421 120.400 0.313 0.000 1.988 69 K HA -0.186 4.134 4.320 0.001 0.000 0.221 69 K C 2.434 179.255 176.600 0.369 0.000 1.053 69 K CA 1.917 58.444 56.287 0.399 0.000 0.959 69 K CB -0.496 32.195 32.500 0.319 0.000 0.728 69 K HN 0.471 nan 8.250 nan 0.000 0.447 70 S N 1.313 117.144 115.700 0.218 0.000 2.389 70 S HA -0.224 4.247 4.470 0.001 0.000 0.229 70 S C 2.093 176.790 174.600 0.161 0.000 1.048 70 S CA 1.897 60.194 58.200 0.162 0.000 1.117 70 S CB -0.554 62.693 63.200 0.079 0.000 1.020 70 S HN 0.228 nan 8.310 nan 0.000 0.430 71 I N 1.349 121.973 120.570 0.089 0.000 2.179 71 I HA -0.172 3.999 4.170 0.001 0.000 0.242 71 I C 2.117 178.282 176.117 0.079 0.000 1.088 71 I CA 1.179 62.514 61.300 0.058 0.000 1.357 71 I CB -0.513 37.513 38.000 0.043 0.000 1.051 71 I HN 0.201 nan 8.210 nan 0.000 0.409 72 L N -0.558 120.653 121.223 -0.020 0.000 2.353 72 L HA -0.199 4.142 4.340 0.001 0.000 0.220 72 L C 1.314 178.206 176.870 0.038 0.000 1.133 72 L CA 1.089 55.805 54.840 -0.207 0.000 0.798 72 L CB -0.407 41.095 42.059 -0.927 0.000 0.922 72 L HN 0.289 nan 8.230 nan 0.000 0.445 73 Y N -0.079 120.333 120.300 0.187 0.000 2.718 73 Y HA 0.213 4.764 4.550 0.001 0.000 0.322 73 Y C 1.366 177.360 175.900 0.156 0.000 1.122 73 Y CA -0.457 57.798 58.100 0.259 0.000 1.348 73 Y CB -0.098 38.521 38.460 0.266 0.000 1.174 73 Y HN -0.009 nan 8.280 nan 0.000 0.523 74 G N -0.663 108.253 108.800 0.194 0.000 2.543 74 G HA2 0.427 4.388 3.960 0.001 0.000 0.267 74 G HA3 0.427 4.388 3.960 0.001 0.000 0.267 74 G C 0.671 175.639 174.900 0.113 0.000 1.406 74 G CA -0.168 45.017 45.100 0.142 0.000 1.048 74 G HN 0.375 nan 8.290 nan 0.000 0.548 75 G N -2.056 106.797 108.800 0.087 0.000 2.486 75 G HA2 0.349 4.309 3.960 0.001 0.000 0.272 75 G HA3 0.349 4.309 3.960 0.001 0.000 0.272 75 G C 0.880 175.808 174.900 0.046 0.000 1.426 75 G CA 0.930 46.070 45.100 0.066 0.000 1.058 75 G HN 0.751 nan 8.290 nan 0.000 0.531 76 D N -1.521 118.898 120.400 0.032 0.000 2.340 76 D HA 0.135 4.776 4.640 0.001 0.000 0.220 76 D C 2.463 178.759 176.300 -0.007 0.000 1.039 76 D CA 1.404 55.414 54.000 0.016 0.000 0.866 76 D CB -0.185 40.626 40.800 0.018 0.000 0.913 76 D HN 0.482 nan 8.370 nan 0.000 0.523 77 S N -0.321 115.379 115.700 0.000 0.000 2.387 77 S HA 0.039 4.510 4.470 0.001 0.000 0.226 77 S C 1.250 175.807 174.600 -0.072 0.000 1.026 77 S CA 0.479 58.668 58.200 -0.019 0.000 0.972 77 S CB -0.418 62.792 63.200 0.016 0.000 0.814 77 S HN 0.332 nan 8.310 nan 0.000 0.477 78 V N 3.664 123.549 119.914 -0.048 0.000 2.421 78 V HA 0.158 4.279 4.120 0.001 0.000 0.271 78 V C 0.993 176.941 176.094 -0.244 0.000 1.031 78 V CA -0.086 62.141 62.300 -0.122 0.000 1.032 78 V CB 0.572 32.407 31.823 0.021 0.000 1.009 78 V HN 0.363 nan 8.190 nan 0.000 0.477 79 K N 3.429 123.534 120.400 -0.491 0.000 2.314 79 K HA 0.336 4.657 4.320 0.001 0.000 0.198 79 K C 0.861 177.041 176.600 -0.701 0.000 1.045 79 K CA 0.803 56.751 56.287 -0.565 0.000 0.988 79 K CB 0.662 32.762 32.500 -0.667 0.000 0.783 79 K HN 0.876 nan 8.250 nan 0.000 0.484 80 G N 0.162 108.446 108.800 -0.861 0.000 2.343 80 G HA2 0.260 4.221 3.960 0.001 0.000 0.289 80 G HA3 0.260 4.221 3.960 0.001 0.000 0.289 80 G C -1.641 173.130 174.900 -0.214 0.000 1.295 80 G CA -0.366 44.465 45.100 -0.449 0.000 0.869 80 G HN 0.091 nan 8.290 nan 0.000 0.522 81 V N -2.413 117.555 119.914 0.089 0.000 3.114 81 V HA 0.891 5.012 4.120 0.001 0.000 0.308 81 V C -0.549 175.628 176.094 0.138 0.000 1.168 81 V CA -1.274 61.122 62.300 0.159 0.000 1.015 81 V CB 1.863 33.714 31.823 0.048 0.000 1.050 81 V HN 0.955 nan 8.190 nan 0.000 0.433 82 I N 3.462 124.090 120.570 0.096 0.000 2.378 82 I HA 0.462 4.632 4.170 0.001 0.000 0.291 82 I C -0.693 175.341 176.117 -0.138 0.000 0.992 82 I CA -0.643 60.656 61.300 -0.001 0.000 1.154 82 I CB 1.910 39.956 38.000 0.077 0.000 1.315 82 I HN 0.445 nan 8.210 nan 0.000 0.448 83 I N 5.595 125.986 120.570 -0.299 0.000 2.317 83 I HA 0.062 4.233 4.170 0.001 0.000 0.286 83 I C 1.055 176.970 176.117 -0.336 0.000 1.119 83 I CA -0.075 60.960 61.300 -0.443 0.000 1.228 83 I CB 0.166 37.639 38.000 -0.878 0.000 1.476 83 I HN 0.569 nan 8.210 nan 0.000 0.514 84 S N 2.205 117.765 115.700 -0.233 0.000 3.120 84 S HA 0.126 4.597 4.470 0.001 0.000 0.259 84 S C 0.320 174.780 174.600 -0.232 0.000 1.191 84 S CA -0.568 57.509 58.200 -0.204 0.000 1.257 84 S CB -0.379 62.741 63.200 -0.134 0.000 0.964 84 S HN 0.428 nan 8.310 nan 0.000 0.473 85 D N 2.077 122.326 120.400 -0.251 0.000 2.530 85 D HA 0.236 4.876 4.640 0.001 0.000 0.282 85 D C 1.802 177.978 176.300 -0.207 0.000 1.204 85 D CA 0.086 53.959 54.000 -0.210 0.000 1.093 85 D CB 0.039 40.732 40.800 -0.178 0.000 1.154 85 D HN 0.378 nan 8.370 nan 0.000 0.593 86 T N -2.507 111.950 114.554 -0.162 0.000 2.978 86 T HA -0.085 4.266 4.350 0.001 0.000 0.262 86 T C 0.699 175.290 174.700 -0.182 0.000 1.063 86 T CA 0.202 62.211 62.100 -0.151 0.000 1.140 86 T CB -0.190 68.620 68.868 -0.097 0.000 0.886 86 T HN 0.297 nan 8.240 nan 0.000 0.470 87 N N 1.105 119.706 118.700 -0.165 0.000 2.686 87 N HA -0.131 4.610 4.740 0.001 0.000 0.249 87 N C 0.264 175.671 175.510 -0.171 0.000 1.082 87 N CA 0.592 53.538 53.050 -0.174 0.000 0.725 87 N CB -1.564 36.748 38.487 -0.292 0.000 1.009 87 N HN 0.545 nan 8.380 nan 0.000 0.545 88 L N -0.963 120.189 121.223 -0.119 0.000 2.611 88 L HA 0.097 4.438 4.340 0.001 0.000 0.229 88 L C 1.054 177.916 176.870 -0.013 0.000 1.137 88 L CA 0.035 54.817 54.840 -0.095 0.000 0.901 88 L CB -0.066 41.950 42.059 -0.071 0.000 1.098 88 L HN 0.139 nan 8.230 nan 0.000 0.456 89 N N 1.654 120.362 118.700 0.013 0.000 2.462 89 N HA 0.138 4.878 4.740 0.001 0.000 0.242 89 N C -1.682 173.880 175.510 0.087 0.000 1.010 89 N CA -1.636 51.448 53.050 0.056 0.000 0.939 89 N CB 1.787 40.315 38.487 0.068 0.000 1.127 89 N HN -0.095 nan 8.380 nan 0.000 0.509 90 P HA -0.175 nan 4.420 nan 0.000 0.215 90 P C 0.952 178.330 177.300 0.130 0.000 1.153 90 P CA 1.137 64.315 63.100 0.129 0.000 0.853 90 P CB 0.556 32.327 31.700 0.119 0.000 0.788 91 E N 0.721 120.986 120.200 0.108 0.000 2.086 91 E HA -0.249 4.102 4.350 0.001 0.000 0.200 91 E C 2.336 179.011 176.600 0.125 0.000 1.012 91 E CA 1.800 58.262 56.400 0.102 0.000 0.812 91 E CB -0.557 29.194 29.700 0.085 0.000 0.743 91 E HN 0.007 nan 8.360 nan 0.000 0.453 92 R N 0.179 120.767 120.500 0.147 0.000 2.080 92 R HA 0.118 4.459 4.340 0.001 0.000 0.222 92 R C 2.386 178.867 176.300 0.301 0.000 1.107 92 R CA 1.629 57.848 56.100 0.199 0.000 0.980 92 R CB -0.487 29.939 30.300 0.210 0.000 0.879 92 R HN 0.117 nan 8.270 nan 0.000 0.439 93 R N -0.041 120.621 120.500 0.270 0.000 2.103 93 R HA -0.162 4.179 4.340 0.001 0.000 0.242 93 R C 2.051 178.552 176.300 0.336 0.000 1.142 93 R CA 1.828 58.107 56.100 0.299 0.000 0.960 93 R CB -0.580 29.842 30.300 0.202 0.000 0.858 93 R HN 0.292 nan 8.270 nan 0.000 0.439 94 L N 0.314 121.690 121.223 0.254 0.000 2.017 94 L HA -0.082 4.259 4.340 0.001 0.000 0.208 94 L C 2.166 179.185 176.870 0.247 0.000 1.073 94 L CA 2.230 57.205 54.840 0.225 0.000 0.745 94 L CB -0.995 41.160 42.059 0.159 0.000 0.894 94 L HN 0.204 nan 8.230 nan 0.000 0.432 95 A N -1.028 121.919 122.820 0.213 0.000 1.927 95 A HA -0.297 4.023 4.320 0.001 0.000 0.220 95 A C 2.110 179.845 177.584 0.252 0.000 1.185 95 A CA 2.264 54.393 52.037 0.153 0.000 0.639 95 A CB -1.517 17.516 19.000 0.055 0.000 0.820 95 A HN 0.709 nan 8.150 nan 0.000 0.451 96 W N -0.031 121.458 121.300 0.314 0.000 2.388 96 W HA -0.079 4.582 4.660 0.001 0.000 0.294 96 W C 2.439 179.215 176.519 0.428 0.000 1.212 96 W CA 1.330 58.896 57.345 0.367 0.000 1.271 96 W CB -0.095 29.476 29.460 0.185 0.000 1.126 96 W HN 0.460 nan 8.180 nan 0.000 0.535 97 E N -0.562 119.965 120.200 0.545 0.000 2.015 97 E HA -0.213 4.137 4.350 0.001 0.000 0.191 97 E C 2.165 178.991 176.600 0.376 0.000 0.991 97 E CA 2.112 58.766 56.400 0.423 0.000 0.802 97 E CB -0.827 29.055 29.700 0.304 0.000 0.759 97 E HN 0.251 nan 8.360 nan 0.000 0.447 98 T N -0.422 114.314 114.554 0.303 0.000 2.946 98 T HA -0.202 4.149 4.350 0.001 0.000 0.271 98 T C 1.638 176.508 174.700 0.282 0.000 1.104 98 T CA 1.040 63.278 62.100 0.230 0.000 1.114 98 T CB -0.352 68.613 68.868 0.162 0.000 0.867 98 T HN 0.197 nan 8.240 nan 0.000 0.513 99 F N 2.064 122.140 119.950 0.211 0.000 2.219 99 F HA 0.495 5.022 4.527 0.001 0.000 0.294 99 F C 2.460 178.492 175.800 0.386 0.000 1.086 99 F CA 0.253 58.396 58.000 0.238 0.000 1.330 99 F CB -0.722 38.386 39.000 0.180 0.000 1.047 99 F HN 0.208 nan 8.300 nan 0.000 0.495 100 A N 1.576 124.790 122.820 0.657 0.000 1.902 100 A HA -0.207 4.114 4.320 0.001 0.000 0.217 100 A C 2.127 179.880 177.584 0.282 0.000 1.181 100 A CA 2.101 54.487 52.037 0.583 0.000 0.623 100 A CB -0.802 18.572 19.000 0.624 0.000 0.818 100 A HN 0.579 nan 8.150 nan 0.000 0.443 101 K N 1.230 121.755 120.400 0.210 0.000 2.057 101 K HA -0.158 4.162 4.320 0.001 0.000 0.206 101 K C 1.394 177.992 176.600 -0.003 0.000 1.050 101 K CA 1.631 57.974 56.287 0.093 0.000 0.935 101 K CB -0.595 31.961 32.500 0.093 0.000 0.715 101 K HN 0.647 nan 8.250 nan 0.000 0.439 102 E N -0.815 119.393 120.200 0.014 0.000 2.405 102 E HA -0.128 4.222 4.350 0.001 0.000 0.194 102 E C -0.059 176.391 176.600 -0.250 0.000 1.149 102 E CA 0.359 56.708 56.400 -0.085 0.000 0.933 102 E CB -0.168 29.510 29.700 -0.036 0.000 1.028 102 E HN 0.560 nan 8.360 nan 0.000 0.487 103 Y N -1.152 118.879 120.300 -0.449 0.000 2.795 103 Y HA 0.270 4.821 4.550 0.001 0.000 0.274 103 Y C 1.213 176.465 175.900 -1.081 0.000 1.035 103 Y CA 0.011 57.614 58.100 -0.828 0.000 1.252 103 Y CB 1.807 39.464 38.460 -1.339 0.000 1.399 103 Y HN 0.218 nan 8.280 nan 0.000 0.579 104 G N -0.225 108.272 108.800 -0.505 0.000 2.142 104 G HA2 -0.223 3.738 3.960 0.001 0.000 0.225 104 G HA3 -0.223 3.738 3.960 0.001 0.000 0.225 104 G C -0.457 174.265 174.900 -0.296 0.000 1.015 104 G CA -0.114 44.747 45.100 -0.398 0.000 0.716 104 G HN 0.129 nan 8.290 nan 0.000 0.508 105 W N 0.756 122.113 121.300 0.095 0.000 2.689 105 W HA 0.628 5.289 4.660 0.001 0.000 0.340 105 W C 0.602 177.202 176.519 0.136 0.000 1.060 105 W CA -1.271 56.140 57.345 0.110 0.000 1.218 105 W CB 1.242 30.788 29.460 0.144 0.000 1.410 105 W HN 0.352 nan 8.180 nan 0.000 0.528 106 K N -0.042 120.577 120.400 0.365 0.000 2.132 106 K HA 0.799 5.119 4.320 0.001 0.000 0.241 106 K C -1.076 175.685 176.600 0.268 0.000 1.000 106 K CA -0.705 55.737 56.287 0.258 0.000 0.911 106 K CB 1.493 34.103 32.500 0.185 0.000 1.093 106 K HN 0.143 nan 8.250 nan 0.000 0.460 107 V N 1.104 121.150 119.914 0.220 0.000 2.588 107 V HA 0.312 4.432 4.120 0.001 0.000 0.304 107 V C -0.852 175.344 176.094 0.169 0.000 1.042 107 V CA -0.743 61.688 62.300 0.218 0.000 0.877 107 V CB 1.585 33.572 31.823 0.274 0.000 0.996 107 V HN 0.842 nan 8.190 nan 0.000 0.425 108 E N 2.142 122.445 120.200 0.172 0.000 2.299 108 E HA 0.578 4.929 4.350 0.001 0.000 0.265 108 E C -1.327 175.434 176.600 0.267 0.000 0.911 108 E CA -0.858 55.629 56.400 0.145 0.000 0.789 108 E CB 2.524 32.272 29.700 0.079 0.000 1.246 108 E HN 0.732 nan 8.360 nan 0.000 0.427 109 H N 1.004 120.038 119.070 -0.061 0.000 2.529 109 H HA 0.306 4.863 4.556 0.001 0.000 0.348 109 H C -0.828 174.385 175.328 -0.192 0.000 1.079 109 H CA -1.023 54.963 56.048 -0.103 0.000 1.198 109 H CB 1.967 31.725 29.762 -0.007 0.000 1.521 109 H HN 0.050 nan 8.280 nan 0.000 0.514 110 K N 3.189 123.455 120.400 -0.224 0.000 2.425 110 K HA 0.262 4.583 4.320 0.001 0.000 0.259 110 K C -1.428 174.886 176.600 -0.477 0.000 0.978 110 K CA -0.543 55.448 56.287 -0.493 0.000 0.883 110 K CB 0.748 32.714 32.500 -0.891 0.000 1.110 110 K HN 0.277 nan 8.250 nan 0.000 0.436 111 V N 5.326 124.953 119.914 -0.477 0.000 2.509 111 V HA 0.455 4.576 4.120 0.001 0.000 0.284 111 V C -0.550 175.158 176.094 -0.644 0.000 1.047 111 V CA -0.484 61.612 62.300 -0.339 0.000 0.952 111 V CB 0.652 32.421 31.823 -0.090 0.000 0.988 111 V HN 0.577 nan 8.190 nan 0.000 0.469 112 F N 2.091 121.932 119.950 -0.181 0.000 2.453 112 F HA 0.347 4.875 4.527 0.001 0.000 0.358 112 F C 0.135 175.899 175.800 -0.059 0.000 1.129 112 F CA -0.957 56.962 58.000 -0.136 0.000 1.200 112 F CB 0.805 39.710 39.000 -0.158 0.000 1.431 112 F HN 0.431 nan 8.300 nan 0.000 0.503 113 D N 2.707 123.136 120.400 0.048 0.000 2.422 113 D HA 0.378 5.018 4.640 0.001 0.000 0.227 113 D C -0.700 175.664 176.300 0.107 0.000 1.190 113 D CA 0.171 54.223 54.000 0.087 0.000 0.905 113 D CB 0.793 41.625 40.800 0.054 0.000 1.034 113 D HN 0.113 nan 8.370 nan 0.000 0.507 114 V N 5.135 125.137 119.914 0.146 0.000 2.581 114 V HA 0.459 4.579 4.120 0.001 0.000 0.303 114 V C -1.940 174.244 176.094 0.150 0.000 1.041 114 V CA -1.964 60.403 62.300 0.110 0.000 0.907 114 V CB 1.661 33.524 31.823 0.067 0.000 0.994 114 V HN 0.493 nan 8.190 nan 0.000 0.442 115 P HA -0.044 nan 4.420 nan 0.000 0.266 115 P C 0.580 177.858 177.300 -0.037 0.000 1.195 115 P CA -0.028 63.125 63.100 0.089 0.000 0.768 115 P CB 0.526 32.255 31.700 0.048 0.000 0.838 116 W N 4.057 125.115 121.300 -0.403 0.000 2.302 116 W HA -0.281 4.379 4.660 0.001 0.000 0.320 116 W C 1.655 177.986 176.519 -0.313 0.000 1.241 116 W CA 3.014 59.984 57.345 -0.626 0.000 1.264 116 W CB -1.313 27.666 29.460 -0.800 0.000 1.154 116 W HN 0.463 nan 8.180 nan 0.000 0.483 117 T N -0.716 113.798 114.554 -0.066 0.000 2.685 117 T HA -0.303 4.048 4.350 0.001 0.000 0.268 117 T C 1.651 176.216 174.700 -0.225 0.000 1.034 117 T CA 1.880 63.904 62.100 -0.127 0.000 1.149 117 T CB -0.706 68.150 68.868 -0.019 0.000 0.860 117 T HN 0.062 nan 8.240 nan 0.000 0.449 118 E N 0.756 120.851 120.200 -0.175 0.000 2.216 118 E HA 0.123 4.474 4.350 0.001 0.000 0.192 118 E C 2.205 178.676 176.600 -0.215 0.000 0.988 118 E CA 0.416 56.725 56.400 -0.152 0.000 0.834 118 E CB -0.272 29.380 29.700 -0.080 0.000 0.772 118 E HN 0.601 nan 8.360 nan 0.000 0.479 119 L N -0.290 120.739 121.223 -0.324 0.000 2.109 119 L HA -0.124 4.217 4.340 0.001 0.000 0.207 119 L C 2.409 179.002 176.870 -0.461 0.000 1.086 119 L CA 0.544 55.165 54.840 -0.366 0.000 0.760 119 L CB -0.261 41.539 42.059 -0.431 0.000 0.910 119 L HN -0.016 nan 8.230 nan 0.000 0.437 120 V N 0.021 119.542 119.914 -0.656 0.000 2.270 120 V HA -0.282 3.839 4.120 0.001 0.000 0.245 120 V C 2.515 178.424 176.094 -0.307 0.000 1.043 120 V CA 1.898 63.868 62.300 -0.550 0.000 1.014 120 V CB -0.595 30.873 31.823 -0.592 0.000 0.645 120 V HN 0.383 nan 8.190 nan 0.000 0.447 121 K N 0.966 121.212 120.400 -0.256 0.000 2.077 121 K HA -0.261 4.059 4.320 0.001 0.000 0.213 121 K C 2.158 178.675 176.600 -0.139 0.000 1.051 121 K CA 2.058 58.249 56.287 -0.161 0.000 0.929 121 K CB -0.408 32.015 32.500 -0.130 0.000 0.715 121 K HN 0.439 nan 8.250 nan 0.000 0.451 122 R N -0.172 120.236 120.500 -0.153 0.000 2.062 122 R HA 0.013 4.354 4.340 0.001 0.000 0.226 122 R C 2.380 178.605 176.300 -0.124 0.000 1.125 122 R CA 1.254 57.281 56.100 -0.122 0.000 0.966 122 R CB -0.633 29.599 30.300 -0.113 0.000 0.861 122 R HN 0.436 nan 8.270 nan 0.000 0.433 123 N N 1.112 119.715 118.700 -0.160 0.000 2.223 123 N HA -0.155 4.585 4.740 0.001 0.000 0.185 123 N C 1.538 176.978 175.510 -0.115 0.000 1.016 123 N CA 1.708 54.672 53.050 -0.143 0.000 0.863 123 N CB 0.108 38.485 38.487 -0.182 0.000 0.983 123 N HN 0.207 nan 8.380 nan 0.000 0.429 124 S N 0.101 115.729 115.700 -0.120 0.000 2.406 124 S HA -0.005 4.466 4.470 0.001 0.000 0.228 124 S C 1.579 176.138 174.600 -0.068 0.000 1.020 124 S CA 0.591 58.737 58.200 -0.089 0.000 0.965 124 S CB -0.104 63.043 63.200 -0.088 0.000 0.798 124 S HN 0.325 nan 8.310 nan 0.000 0.488 125 K N 0.312 120.670 120.400 -0.070 0.000 2.393 125 K HA 0.263 4.583 4.320 0.001 0.000 0.193 125 K C 1.870 178.439 176.600 -0.052 0.000 1.026 125 K CA -0.290 55.964 56.287 -0.055 0.000 1.064 125 K CB 0.001 32.469 32.500 -0.053 0.000 0.833 125 K HN 0.089 nan 8.250 nan 0.000 0.521 126 R N 1.264 121.728 120.500 -0.061 0.000 2.293 126 R HA -0.072 4.269 4.340 0.001 0.000 0.219 126 R C 1.111 177.384 176.300 -0.046 0.000 1.091 126 R CA 1.148 57.214 56.100 -0.057 0.000 1.004 126 R CB -0.734 29.525 30.300 -0.067 0.000 0.865 126 R HN 0.449 nan 8.270 nan 0.000 0.469 127 G N -0.468 108.307 108.800 -0.042 0.000 2.596 127 G HA2 -0.446 3.515 3.960 0.001 0.000 0.304 127 G HA3 -0.446 3.515 3.960 0.001 0.000 0.304 127 G C 0.855 175.736 174.900 -0.032 0.000 1.189 127 G CA 0.836 45.916 45.100 -0.034 0.000 0.986 127 G HN 0.317 nan 8.290 nan 0.000 0.548 128 T N 0.595 115.132 114.554 -0.029 0.000 2.995 128 T HA 0.092 4.443 4.350 0.001 0.000 0.269 128 T C 2.030 176.713 174.700 -0.028 0.000 1.091 128 T CA 2.040 64.123 62.100 -0.027 0.000 1.128 128 T CB -0.283 68.570 68.868 -0.025 0.000 0.891 128 T HN 0.430 nan 8.240 nan 0.000 0.492 129 K N 0.837 121.217 120.400 -0.033 0.000 2.444 129 K HA 0.376 4.697 4.320 0.001 0.000 0.193 129 K C 0.783 177.358 176.600 -0.043 0.000 1.024 129 K CA -0.345 55.920 56.287 -0.037 0.000 1.077 129 K CB 0.271 32.746 32.500 -0.042 0.000 0.833 129 K HN 0.303 nan 8.250 nan 0.000 0.517 130 A N 0.964 123.759 122.820 -0.043 0.000 2.346 130 A HA 0.298 4.618 4.320 0.001 0.000 0.252 130 A C -0.296 177.263 177.584 -0.041 0.000 1.089 130 A CA -0.222 51.784 52.037 -0.050 0.000 0.797 130 A CB 0.787 19.756 19.000 -0.051 0.000 1.047 130 A HN 0.044 nan 8.150 nan 0.000 0.494 131 V N 1.824 121.709 119.914 -0.047 0.000 2.876 131 V HA 0.538 4.658 4.120 0.001 0.000 0.312 131 V C -2.352 173.724 176.094 -0.030 0.000 1.085 131 V CA -1.968 60.313 62.300 -0.032 0.000 0.945 131 V CB 2.309 34.112 31.823 -0.034 0.000 1.017 131 V HN 0.903 nan 8.190 nan 0.000 0.428 132 P HA 0.079 nan 4.420 nan 0.000 0.265 132 P C 0.784 178.091 177.300 0.013 0.000 1.187 132 P CA 0.119 63.218 63.100 -0.001 0.000 0.766 132 P CB 0.589 32.292 31.700 0.006 0.000 0.820 133 I N 2.152 122.737 120.570 0.025 0.000 2.248 133 I HA -0.284 3.887 4.170 0.001 0.000 0.248 133 I C 1.926 178.122 176.117 0.133 0.000 1.107 133 I CA 1.868 63.212 61.300 0.074 0.000 1.373 133 I CB -1.426 36.634 38.000 0.099 0.000 1.055 133 I HN 0.350 nan 8.210 nan 0.000 0.418 134 D N 1.350 121.803 120.400 0.089 0.000 2.178 134 D HA -0.141 4.500 4.640 0.001 0.000 0.202 134 D C 2.106 178.459 176.300 0.088 0.000 0.974 134 D CA 1.710 55.763 54.000 0.088 0.000 0.841 134 D CB -1.187 39.643 40.800 0.050 0.000 0.953 134 D HN 0.419 nan 8.370 nan 0.000 0.478 135 V N -1.145 118.807 119.914 0.062 0.000 2.379 135 V HA -0.099 4.022 4.120 0.001 0.000 0.245 135 V C 2.575 178.724 176.094 0.092 0.000 1.044 135 V CA 0.889 63.218 62.300 0.050 0.000 1.036 135 V CB -1.130 30.701 31.823 0.013 0.000 0.664 135 V HN 0.128 nan 8.190 nan 0.000 0.453 136 L N 0.935 122.216 121.223 0.096 0.000 2.012 136 L HA -0.141 4.200 4.340 0.001 0.000 0.210 136 L C 2.813 179.904 176.870 0.367 0.000 1.073 136 L CA 2.669 57.580 54.840 0.117 0.000 0.748 136 L CB -0.893 41.142 42.059 -0.041 0.000 0.891 136 L HN 0.439 nan 8.230 nan 0.000 0.431 137 R N -0.721 120.059 120.500 0.467 0.000 2.073 137 R HA -0.094 4.247 4.340 0.001 0.000 0.234 137 R C 1.589 178.041 176.300 0.252 0.000 1.134 137 R CA 1.077 57.447 56.100 0.451 0.000 0.952 137 R CB -0.430 30.012 30.300 0.236 0.000 0.850 137 R HN 0.466 nan 8.270 nan 0.000 0.433 141 K N 1.655 122.126 120.400 0.118 0.000 2.280 141 K HA 0.050 4.371 4.320 0.001 0.000 0.202 141 K C 0.256 176.846 176.600 -0.016 0.000 1.047 141 K CA 1.272 57.565 56.287 0.011 0.000 0.942 141 K CB -0.030 32.493 32.500 0.039 0.000 0.739 141 K HN 0.282 nan 8.250 nan 0.000 0.457 145 E N 0.528 120.724 120.200 -0.006 0.000 2.153 145 E HA -0.205 4.146 4.350 0.001 0.000 0.194 145 E C 1.236 177.866 176.600 0.051 0.000 0.988 145 E CA 1.530 57.943 56.400 0.022 0.000 0.811 145 E CB -0.003 29.720 29.700 0.038 0.000 0.746 145 E HN 0.267 nan 8.360 nan 0.000 0.466 146 Y N 1.509 121.785 120.300 -0.039 0.000 2.133 146 Y HA -0.139 4.411 4.550 0.001 0.000 0.287 146 Y C 1.952 177.833 175.900 -0.031 0.000 1.134 146 Y CA 1.320 59.408 58.100 -0.021 0.000 1.133 146 Y CB -0.255 38.196 38.460 -0.015 0.000 0.987 146 Y HN -0.102 nan 8.280 nan 0.000 0.502 147 L N 0.087 121.284 121.223 -0.042 0.000 2.353 147 L HA -0.037 4.303 4.340 0.001 0.000 0.220 147 L C 1.779 178.554 176.870 -0.158 0.000 1.133 147 L CA 1.117 55.874 54.840 -0.138 0.000 0.798 147 L CB -1.030 41.012 42.059 -0.028 0.000 0.922 147 L HN 0.628 nan 8.230 nan 0.000 0.445 148 G N 0.241 108.968 108.800 -0.121 0.000 2.147 148 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 148 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 148 G C 0.198 175.041 174.900 -0.094 0.000 1.005 148 G CA -0.246 44.790 45.100 -0.106 0.000 0.713 148 G HN 0.216 nan 8.290 nan 0.000 0.515 149 L N 1.484 122.659 121.223 -0.081 0.000 2.461 149 L HA 0.324 4.665 4.340 0.001 0.000 0.272 149 L C -0.734 176.095 176.870 -0.070 0.000 1.197 149 L CA -1.508 53.283 54.840 -0.082 0.000 0.836 149 L CB 0.232 42.258 42.059 -0.056 0.000 1.105 149 L HN 0.094 nan 8.230 nan 0.000 0.477 150 P HA 0.139 nan 4.420 nan 0.000 0.275 150 P C -0.986 176.423 177.300 0.181 0.000 1.227 150 P CA -0.197 62.829 63.100 -0.124 0.000 0.781 150 P CB 1.566 32.898 31.700 -0.613 0.000 0.906 151 V N 4.165 124.234 119.914 0.259 0.000 2.531 151 V HA 0.196 4.316 4.120 0.001 0.000 0.301 151 V C -0.174 176.228 176.094 0.514 0.000 1.034 151 V CA -0.824 61.691 62.300 0.359 0.000 0.865 151 V CB 1.432 33.362 31.823 0.179 0.000 0.995 151 V HN 0.550 nan 8.190 nan 0.000 0.424 152 Y N 5.271 125.855 120.300 0.473 0.000 2.299 152 Y HA 0.414 4.964 4.550 0.001 0.000 0.335 152 Y C 0.512 176.546 175.900 0.224 0.000 1.287 152 Y CA 0.293 58.647 58.100 0.422 0.000 1.424 152 Y CB 0.808 39.412 38.460 0.240 0.000 1.326 152 Y HN 0.734 nan 8.280 nan 0.000 0.567 153 N N 3.148 121.353 118.700 -0.825 0.000 3.321 153 N HA 0.278 5.019 4.740 0.001 0.000 0.217 153 N C -0.638 174.393 175.510 -0.798 0.000 1.405 153 N CA 0.210 52.883 53.050 -0.627 0.000 0.799 153 N CB 0.061 38.426 38.487 -0.203 0.000 1.619 153 N HN 1.228 nan 8.380 nan 0.000 0.648 154 G N 1.887 110.144 108.800 -0.905 0.000 2.909 154 G HA2 -0.207 3.754 3.960 0.001 0.000 0.385 154 G HA3 -0.207 3.754 3.960 0.001 0.000 0.385 154 G C -0.243 174.550 174.900 -0.178 0.000 1.436 154 G CA 0.321 45.227 45.100 -0.323 0.000 0.949 154 G HN 1.126 nan 8.290 nan 0.000 0.556 155 T N -1.705 112.885 114.554 0.061 0.000 3.566 155 T HA 0.571 4.922 4.350 0.001 0.000 0.330 155 T C -2.696 172.048 174.700 0.073 0.000 0.877 155 T CA -0.939 61.222 62.100 0.102 0.000 1.030 155 T CB 2.402 71.387 68.868 0.195 0.000 1.033 155 T HN 0.540 nan 8.240 nan 0.000 0.463 156 P HA 0.412 nan 4.420 nan 0.000 0.265 156 P C 1.315 178.632 177.300 0.028 0.000 1.193 156 P CA 1.532 64.650 63.100 0.031 0.000 0.765 156 P CB 0.520 32.231 31.700 0.019 0.000 0.823 157 G N 2.274 111.088 108.800 0.022 0.000 2.956 157 G HA2 -0.214 3.747 3.960 0.001 0.000 0.210 157 G HA3 -0.214 3.747 3.960 0.001 0.000 0.210 157 G C -0.130 174.772 174.900 0.003 0.000 1.316 157 G CA -0.329 44.776 45.100 0.009 0.000 0.819 157 G HN 0.522 nan 8.290 nan 0.000 0.544 158 K N 3.358 123.761 120.400 0.006 0.000 2.380 158 K HA 0.446 4.767 4.320 0.001 0.000 0.267 158 K C -1.798 174.831 176.600 0.048 0.000 0.990 158 K CA -0.956 55.318 56.287 -0.021 0.000 0.946 158 K CB 0.267 32.748 32.500 -0.032 0.000 0.937 158 K HN 0.405 nan 8.250 nan 0.000 0.491 159 P HA 0.033 nan 4.420 nan 0.000 0.272 159 P C -1.004 176.455 177.300 0.265 0.000 1.230 159 P CA -0.183 63.014 63.100 0.161 0.000 0.788 159 P CB 0.551 32.367 31.700 0.194 0.000 0.949 160 K N 1.174 121.688 120.400 0.189 0.000 2.338 160 K HA 0.489 4.810 4.320 0.001 0.000 0.290 160 K C 0.194 177.001 176.600 0.345 0.000 1.069 160 K CA -0.149 56.281 56.287 0.238 0.000 0.941 160 K CB 0.444 33.033 32.500 0.148 0.000 1.023 160 K HN 0.510 nan 8.250 nan 0.000 0.477 161 A N 2.603 125.561 122.820 0.230 0.000 2.387 161 A HA 0.721 5.042 4.320 0.001 0.000 0.303 161 A C -1.015 176.452 177.584 -0.194 0.000 1.145 161 A CA -0.719 51.327 52.037 0.015 0.000 0.801 161 A CB 1.546 20.355 19.000 -0.318 0.000 1.342 161 A HN 0.382 nan 8.150 nan 0.000 0.440 162 V N 1.491 121.205 119.914 -0.334 0.000 2.482 162 V HA 0.311 4.432 4.120 0.001 0.000 0.295 162 V C -0.443 175.497 176.094 -0.256 0.000 1.026 162 V CA -0.142 61.891 62.300 -0.445 0.000 0.856 162 V CB 1.262 32.672 31.823 -0.690 0.000 1.001 162 V HN 0.724 nan 8.190 nan 0.000 0.424 163 I N 4.916 125.287 120.570 -0.331 0.000 2.529 163 I HA 0.333 4.504 4.170 0.001 0.000 0.284 163 I C -0.603 175.458 176.117 -0.093 0.000 1.082 163 I CA 0.300 61.461 61.300 -0.233 0.000 1.406 163 I CB 0.692 38.443 38.000 -0.414 0.000 1.405 163 I HN 0.398 nan 8.210 nan 0.000 0.548 164 F N 4.119 123.955 119.950 -0.191 0.000 2.546 164 F HA 0.360 4.887 4.527 0.001 0.000 0.320 164 F C 0.202 176.003 175.800 0.002 0.000 1.076 164 F CA -0.797 57.142 58.000 -0.102 0.000 0.928 164 F CB 1.558 40.518 39.000 -0.066 0.000 1.189 164 F HN 0.389 nan 8.300 nan 0.000 0.465 165 D N 1.366 121.837 120.400 0.119 0.000 2.228 165 D HA 0.445 5.086 4.640 0.001 0.000 0.247 165 D C 0.081 176.479 176.300 0.162 0.000 0.995 165 D CA -0.294 53.789 54.000 0.139 0.000 0.903 165 D CB 2.458 43.321 40.800 0.106 0.000 1.205 165 D HN 0.307 nan 8.370 nan 0.000 0.459 166 V N 1.740 121.735 119.914 0.135 0.000 2.423 166 V HA -0.045 4.076 4.120 0.001 0.000 0.233 166 V C 0.620 176.730 176.094 0.026 0.000 1.067 166 V CA 0.469 62.833 62.300 0.105 0.000 1.073 166 V CB -0.566 31.303 31.823 0.077 0.000 0.715 166 V HN 0.636 nan 8.190 nan 0.000 0.485 167 D N 0.139 120.539 120.400 -0.000 0.000 2.479 167 D HA 0.327 4.968 4.640 0.001 0.000 0.257 167 D C 1.099 177.422 176.300 0.038 0.000 1.230 167 D CA 1.518 55.505 54.000 -0.022 0.000 0.912 167 D CB 0.198 40.997 40.800 -0.002 0.000 1.130 167 D HN 0.591 nan 8.370 nan 0.000 0.515 168 G N 2.671 111.480 108.800 0.015 0.000 2.336 168 G HA2 -0.368 3.593 3.960 0.001 0.000 0.233 168 G HA3 -0.368 3.593 3.960 0.001 0.000 0.233 168 G C 1.288 176.233 174.900 0.075 0.000 1.053 168 G CA 0.647 45.785 45.100 0.062 0.000 0.625 168 G HN 0.560 nan 8.290 nan 0.000 0.511 169 T N 0.823 115.425 114.554 0.080 0.000 2.837 169 T HA 0.299 4.650 4.350 0.001 0.000 0.242 169 T C 2.416 177.208 174.700 0.152 0.000 1.044 169 T CA 1.204 63.359 62.100 0.091 0.000 1.202 169 T CB -0.254 68.648 68.868 0.057 0.000 0.905 169 T HN 0.187 nan 8.240 nan 0.000 0.413 170 L N 0.562 121.910 121.223 0.207 0.000 2.109 170 L HA 0.229 4.569 4.340 0.001 0.000 0.207 170 L C 1.198 178.257 176.870 0.315 0.000 1.086 170 L CA 0.315 55.346 54.840 0.318 0.000 0.760 170 L CB -0.276 42.026 42.059 0.405 0.000 0.910 170 L HN 0.211 nan 8.230 nan 0.000 0.437 171 A N -0.444 122.428 122.820 0.086 0.000 2.337 171 A HA 0.657 4.977 4.320 0.001 0.000 0.331 171 A C 0.009 177.566 177.584 -0.045 0.000 1.137 171 A CA -0.370 51.612 52.037 -0.092 0.000 0.807 171 A CB 0.821 19.418 19.000 -0.672 0.000 1.250 171 A HN 0.058 nan 8.150 nan 0.000 0.468 189 I N 1.867 122.736 120.570 0.498 0.000 2.919 189 I HA 0.211 4.382 4.170 0.001 0.000 0.303 189 I C 0.220 176.483 176.117 0.244 0.000 1.221 189 I CA 0.837 62.405 61.300 0.446 0.000 1.444 189 I CB -0.094 38.038 38.000 0.220 0.000 1.331 189 I HN 0.712 nan 8.210 nan 0.000 0.572 190 N N 8.293 127.136 118.700 0.238 0.000 2.949 190 N HA 0.409 5.150 4.740 0.001 0.000 0.243 190 N C -2.400 173.196 175.510 0.144 0.000 1.113 190 N CA -2.300 50.845 53.050 0.159 0.000 0.980 190 N CB 0.092 38.669 38.487 0.150 0.000 1.256 190 N HN 0.531 nan 8.380 nan 0.000 0.508 194 V N 0.822 120.854 119.914 0.197 0.000 2.515 194 V HA -0.194 3.927 4.120 0.001 0.000 0.250 194 V C 2.244 178.380 176.094 0.070 0.000 1.058 194 V CA 2.674 65.050 62.300 0.127 0.000 1.064 194 V CB -0.291 31.583 31.823 0.085 0.000 0.675 194 V HN 0.679 nan 8.190 nan 0.000 0.461 195 E N 0.152 120.401 120.200 0.083 0.000 2.031 195 E HA -0.261 4.090 4.350 0.001 0.000 0.193 195 E C 2.213 178.852 176.600 0.066 0.000 0.994 195 E CA 1.462 57.894 56.400 0.053 0.000 0.800 195 E CB -0.161 29.571 29.700 0.053 0.000 0.752 195 E HN 0.419 nan 8.360 nan 0.000 0.447 196 L N 1.191 122.499 121.223 0.142 0.000 2.021 196 L HA -0.273 4.068 4.340 0.001 0.000 0.215 196 L C 2.479 179.474 176.870 0.209 0.000 1.074 196 L CA 2.565 57.536 54.840 0.219 0.000 0.760 196 L CB -0.790 41.523 42.059 0.423 0.000 0.889 196 L HN 0.234 nan 8.230 nan 0.000 0.433 197 S N -1.784 113.931 115.700 0.025 0.000 2.419 197 S HA -0.160 4.311 4.470 0.001 0.000 0.235 197 S C 1.174 175.680 174.600 -0.157 0.000 1.019 197 S CA 0.729 58.695 58.200 -0.389 0.000 0.982 197 S CB -0.504 62.319 63.200 -0.628 0.000 0.789 197 S HN 0.503 nan 8.310 nan 0.000 0.490 201 A N 1.227 124.137 122.820 0.150 0.000 1.897 201 A HA 0.287 4.608 4.320 0.001 0.000 0.215 201 A C 1.507 179.137 177.584 0.077 0.000 1.181 201 A CA 1.484 53.571 52.037 0.083 0.000 0.620 201 A CB -1.166 17.840 19.000 0.011 0.000 0.821 201 A HN 0.260 nan 8.150 nan 0.000 0.443 205 Y N 0.948 121.289 120.300 0.069 0.000 2.487 205 Y HA 0.612 5.163 4.550 0.001 0.000 0.337 205 Y C 0.379 176.285 175.900 0.009 0.000 1.076 205 Y CA -0.832 57.298 58.100 0.050 0.000 1.115 205 Y CB 1.486 39.990 38.460 0.073 0.000 1.235 205 Y HN 0.006 nan 8.280 nan 0.000 0.468 206 Q N 2.433 122.340 119.800 0.179 0.000 2.256 206 Q HA 0.352 4.692 4.340 0.001 0.000 0.254 206 Q C -1.150 174.784 176.000 -0.109 0.000 0.916 206 Q CA -0.611 55.219 55.803 0.044 0.000 0.932 206 Q CB 2.053 30.843 28.738 0.087 0.000 1.207 206 Q HN 0.477 nan 8.270 nan 0.000 0.426 207 I N 1.910 122.399 120.570 -0.134 0.000 2.336 207 I HA 0.135 4.305 4.170 0.001 0.000 0.292 207 I C -0.142 175.847 176.117 -0.214 0.000 0.991 207 I CA -0.476 60.699 61.300 -0.208 0.000 1.227 207 I CB 1.713 39.570 38.000 -0.238 0.000 1.366 207 I HN 0.244 nan 8.210 nan 0.000 0.466 208 V N 7.558 127.330 119.914 -0.236 0.000 2.225 208 V HA 0.261 4.382 4.120 0.001 0.000 0.264 208 V C 0.235 176.308 176.094 -0.036 0.000 1.067 208 V CA -0.745 61.442 62.300 -0.189 0.000 0.903 208 V CB 0.750 32.365 31.823 -0.346 0.000 1.136 208 V HN 0.438 nan 8.190 nan 0.000 0.456 209 V N 3.672 123.600 119.914 0.022 0.000 2.901 209 V HA 0.218 4.339 4.120 0.001 0.000 0.307 209 V C 0.298 176.473 176.094 0.135 0.000 1.084 209 V CA 0.545 62.911 62.300 0.109 0.000 1.184 209 V CB 1.599 33.493 31.823 0.119 0.000 0.941 209 V HN 0.503 nan 8.190 nan 0.000 0.493 210 V N 3.688 123.700 119.914 0.164 0.000 3.049 210 V HA 0.831 4.952 4.120 0.001 0.000 0.309 210 V C -0.612 175.580 176.094 0.164 0.000 1.148 210 V CA 0.019 62.423 62.300 0.173 0.000 0.990 210 V CB 2.795 34.738 31.823 0.200 0.000 1.039 210 V HN 1.002 nan 8.190 nan 0.000 0.430 211 S N 2.192 117.980 115.700 0.147 0.000 2.537 211 S HA 0.619 5.090 4.470 0.001 0.000 0.271 211 S C 0.339 174.991 174.600 0.086 0.000 1.148 211 S CA 0.185 58.455 58.200 0.117 0.000 0.868 211 S CB 1.758 65.034 63.200 0.127 0.000 1.115 211 S HN 1.366 nan 8.310 nan 0.000 0.461 212 G N 2.161 110.994 108.800 0.055 0.000 3.189 212 G HA2 0.189 4.150 3.960 0.001 0.000 0.225 212 G HA3 0.189 4.150 3.960 0.001 0.000 0.225 212 G C 0.185 175.105 174.900 0.032 0.000 1.159 212 G CA -0.327 44.791 45.100 0.029 0.000 0.763 212 G HN 0.615 nan 8.290 nan 0.000 0.549 213 R N 1.460 121.987 120.500 0.045 0.000 2.370 213 R HA 0.148 4.488 4.340 0.001 0.000 0.309 213 R C 0.162 176.501 176.300 0.065 0.000 1.059 213 R CA -0.196 55.918 56.100 0.024 0.000 0.981 213 R CB 0.914 31.226 30.300 0.020 0.000 0.972 213 R HN 0.310 nan 8.270 nan 0.000 0.437 214 E N 1.405 121.634 120.200 0.047 0.000 2.502 214 E HA -0.101 4.249 4.350 0.001 0.000 0.261 214 E C 0.395 177.120 176.600 0.209 0.000 0.974 214 E CA 0.054 56.515 56.400 0.102 0.000 0.936 214 E CB 0.720 30.476 29.700 0.095 0.000 0.926 214 E HN 0.546 nan 8.360 nan 0.000 0.459 215 S N 1.873 117.684 115.700 0.185 0.000 2.374 215 S HA -0.091 4.380 4.470 0.001 0.000 0.227 215 S C 0.679 175.449 174.600 0.283 0.000 1.037 215 S CA 1.102 59.437 58.200 0.225 0.000 1.024 215 S CB 0.013 63.269 63.200 0.093 0.000 0.861 215 S HN 0.752 nan 8.310 nan 0.000 0.456 216 G N -0.447 108.506 108.800 0.256 0.000 2.510 216 G HA2 0.446 4.407 3.960 0.001 0.000 0.277 216 G HA3 0.446 4.407 3.960 0.001 0.000 0.277 216 G C -0.916 174.075 174.900 0.152 0.000 1.223 216 G CA -0.092 45.072 45.100 0.107 0.000 0.887 216 G HN 0.330 nan 8.290 nan 0.000 0.485 217 T N -2.831 111.731 114.554 0.013 0.000 2.945 217 T HA 0.632 4.983 4.350 0.001 0.000 0.286 217 T C 1.531 176.246 174.700 0.025 0.000 1.025 217 T CA 0.953 63.087 62.100 0.056 0.000 1.039 217 T CB 1.485 70.374 68.868 0.035 0.000 1.068 217 T HN 1.286 nan 8.240 nan 0.000 0.497 218 K N 0.240 120.660 120.400 0.033 0.000 2.089 218 K HA -0.069 4.252 4.320 0.001 0.000 0.210 218 K C 2.465 179.070 176.600 0.009 0.000 1.048 218 K CA 2.593 58.893 56.287 0.021 0.000 0.926 218 K CB -2.005 30.508 32.500 0.022 0.000 0.714 218 K HN 0.990 nan 8.250 nan 0.000 0.448 219 E N 0.586 120.788 120.200 0.004 0.000 2.274 219 E HA 0.017 4.367 4.350 0.001 0.000 0.194 219 E C 0.815 177.406 176.600 -0.015 0.000 0.996 219 E CA 1.006 57.404 56.400 -0.004 0.000 0.840 219 E CB 0.001 29.699 29.700 -0.003 0.000 0.772 219 E HN 0.730 nan 8.360 nan 0.000 0.491 220 D N -1.359 119.023 120.400 -0.029 0.000 2.472 220 D HA 0.153 4.794 4.640 0.001 0.000 0.248 220 D C -2.476 173.792 176.300 -0.055 0.000 1.271 220 D CA -1.659 52.313 54.000 -0.047 0.000 0.888 220 D CB 1.595 42.348 40.800 -0.078 0.000 1.337 220 D HN -0.050 nan 8.370 nan 0.000 0.526 221 P HA -0.044 nan 4.420 nan 0.000 0.261 221 P C 0.381 177.693 177.300 0.020 0.000 1.288 221 P CA 0.779 63.881 63.100 0.004 0.000 0.751 221 P CB -0.203 31.502 31.700 0.008 0.000 1.103 222 T N -6.320 108.242 114.554 0.013 0.000 3.412 222 T HA 0.121 4.472 4.350 0.001 0.000 0.305 222 T C 1.341 176.065 174.700 0.040 0.000 0.892 222 T CA -0.378 61.781 62.100 0.098 0.000 0.936 222 T CB -0.318 68.644 68.868 0.156 0.000 1.202 222 T HN -0.048 nan 8.240 nan 0.000 0.621 223 K N 1.053 121.362 120.400 -0.151 0.000 2.052 223 K HA -0.213 4.108 4.320 0.001 0.000 0.215 223 K C 1.316 177.760 176.600 -0.260 0.000 1.053 223 K CA 2.258 58.349 56.287 -0.326 0.000 0.934 223 K CB -0.388 31.697 32.500 -0.691 0.000 0.717 223 K HN 0.627 nan 8.250 nan 0.000 0.450 224 Y N -1.618 118.735 120.300 0.088 0.000 2.365 224 Y HA -0.143 4.407 4.550 0.001 0.000 0.293 224 Y C 2.282 178.250 175.900 0.115 0.000 1.119 224 Y CA 0.610 58.758 58.100 0.080 0.000 1.203 224 Y CB -0.341 38.160 38.460 0.069 0.000 1.026 224 Y HN 0.187 nan 8.280 nan 0.000 0.549 225 Y N 1.839 122.234 120.300 0.159 0.000 2.165 225 Y HA -0.139 4.412 4.550 0.001 0.000 0.286 225 Y C 1.296 177.255 175.900 0.099 0.000 1.155 225 Y CA 0.669 58.840 58.100 0.118 0.000 1.164 225 Y CB -0.363 38.150 38.460 0.088 0.000 0.978 225 Y HN -0.110 nan 8.280 nan 0.000 0.513 229 R N 1.680 122.126 120.500 -0.090 0.000 2.133 229 R HA -0.163 4.177 4.340 0.001 0.000 0.247 229 R C 2.221 178.509 176.300 -0.021 0.000 1.151 229 R CA 2.144 58.172 56.100 -0.120 0.000 0.971 229 R CB -0.139 29.947 30.300 -0.357 0.000 0.866 229 R HN 0.320 nan 8.270 nan 0.000 0.447 230 K N -0.585 119.817 120.400 0.004 0.000 2.001 230 K HA -0.216 4.105 4.320 0.001 0.000 0.208 230 K C 1.951 178.594 176.600 0.072 0.000 1.048 230 K CA 1.738 58.042 56.287 0.028 0.000 0.932 230 K CB -0.450 32.074 32.500 0.040 0.000 0.715 230 K HN 0.302 nan 8.250 nan 0.000 0.437 231 W N 1.261 122.546 121.300 -0.025 0.000 2.358 231 W HA -0.220 4.440 4.660 0.001 0.000 0.303 231 W C 1.619 178.133 176.519 -0.009 0.000 1.208 231 W CA 1.375 58.715 57.345 -0.008 0.000 1.274 231 W CB -0.237 29.226 29.460 0.005 0.000 1.138 231 W HN -0.145 nan 8.180 nan 0.000 0.515 232 V N 0.871 120.948 119.914 0.271 0.000 2.343 232 V HA -0.308 3.813 4.120 0.001 0.000 0.247 232 V C 1.979 177.997 176.094 -0.127 0.000 1.051 232 V CA 2.485 64.849 62.300 0.105 0.000 1.036 232 V CB -0.768 31.173 31.823 0.196 0.000 0.654 232 V HN 0.255 nan 8.190 nan 0.000 0.451 233 E N -0.472 119.671 120.200 -0.096 0.000 2.057 233 E HA -0.112 4.239 4.350 0.001 0.000 0.190 233 E C 1.956 178.464 176.600 -0.153 0.000 0.969 233 E CA 1.093 57.428 56.400 -0.108 0.000 0.812 233 E CB -0.132 29.530 29.700 -0.063 0.000 0.777 233 E HN 0.521 nan 8.360 nan 0.000 0.455 234 D N 0.483 120.791 120.400 -0.154 0.000 2.137 234 D HA -0.025 4.616 4.640 0.001 0.000 0.202 234 D C 1.920 178.079 176.300 -0.235 0.000 0.970 234 D CA 0.853 54.760 54.000 -0.154 0.000 0.837 234 D CB 0.170 40.913 40.800 -0.094 0.000 0.981 234 D HN 0.116 nan 8.370 nan 0.000 0.475 235 I N 0.383 120.705 120.570 -0.413 0.000 2.499 235 I HA -0.018 4.153 4.170 0.001 0.000 0.243 235 I C 2.273 178.033 176.117 -0.595 0.000 1.085 235 I CA 0.534 61.522 61.300 -0.520 0.000 1.422 235 I CB -0.132 37.426 38.000 -0.736 0.000 1.165 235 I HN -0.098 nan 8.210 nan 0.000 0.440 236 A N 0.443 122.705 122.820 -0.930 0.000 1.898 236 A HA 0.050 4.371 4.320 0.001 0.000 0.216 236 A C 1.841 179.223 177.584 -0.336 0.000 1.181 236 A CA 1.400 53.036 52.037 -0.668 0.000 0.620 236 A CB -0.929 17.574 19.000 -0.829 0.000 0.819 236 A HN 0.621 nan 8.150 nan 0.000 0.442 237 G N -1.352 107.271 108.800 -0.295 0.000 2.212 237 G HA2 -0.137 3.824 3.960 0.001 0.000 0.255 237 G HA3 -0.137 3.824 3.960 0.001 0.000 0.255 237 G C 0.006 174.823 174.900 -0.138 0.000 1.062 237 G CA 0.093 45.086 45.100 -0.178 0.000 0.815 237 G HN 0.878 nan 8.290 nan 0.000 0.497 238 V N 2.073 121.902 119.914 -0.140 0.000 2.470 238 V HA 0.289 4.409 4.120 0.001 0.000 0.276 238 V C -0.680 175.355 176.094 -0.098 0.000 1.040 238 V CA -0.669 61.559 62.300 -0.121 0.000 1.008 238 V CB 1.287 33.044 31.823 -0.110 0.000 0.990 238 V HN 0.316 nan 8.190 nan 0.000 0.477 239 P HA 0.096 nan 4.420 nan 0.000 0.231 239 P C 0.012 177.274 177.300 -0.064 0.000 1.756 239 P CA -0.154 62.907 63.100 -0.065 0.000 0.990 239 P CB -0.293 31.375 31.700 -0.052 0.000 1.973 240 L N -0.805 120.382 121.223 -0.060 0.000 2.473 240 L HA 0.430 4.771 4.340 0.001 0.000 0.268 240 L C 0.177 177.039 176.870 -0.013 0.000 1.215 240 L CA -0.407 54.403 54.840 -0.049 0.000 0.823 240 L CB 0.084 42.129 42.059 -0.023 0.000 1.099 240 L HN -0.179 nan 8.230 nan 0.000 0.483 244 C N 2.329 121.770 119.300 0.235 0.000 2.698 244 C HA 0.739 5.199 4.460 0.001 0.000 0.309 244 C C -0.708 174.394 174.990 0.185 0.000 1.186 244 C CA -0.420 58.721 59.018 0.206 0.000 1.474 244 C CB 2.156 30.029 27.740 0.222 0.000 2.020 244 C HN 0.848 nan 8.230 nan 0.000 0.474 245 Q N 0.399 120.269 119.800 0.117 0.000 2.553 245 Q HA 0.434 4.775 4.340 0.001 0.000 0.293 245 Q C -0.900 175.131 176.000 0.053 0.000 1.038 245 Q CA -0.891 54.980 55.803 0.114 0.000 0.777 245 Q CB 2.218 31.073 28.738 0.195 0.000 1.487 245 Q HN 0.729 nan 8.270 nan 0.000 0.426 246 R N 1.804 122.339 120.500 0.058 0.000 2.421 246 R HA 0.022 4.363 4.340 0.001 0.000 0.305 246 R C -0.286 176.034 176.300 0.032 0.000 1.039 246 R CA 0.263 56.384 56.100 0.035 0.000 1.003 246 R CB 0.508 30.830 30.300 0.035 0.000 0.959 246 R HN 0.589 nan 8.270 nan 0.000 0.427 247 E N 2.488 122.698 120.200 0.016 0.000 2.437 247 E HA -0.128 4.222 4.350 0.001 0.000 0.263 247 E C -0.389 176.228 176.600 0.029 0.000 1.030 247 E CA -0.103 56.303 56.400 0.011 0.000 0.934 247 E CB 0.753 30.459 29.700 0.010 0.000 0.943 247 E HN 0.456 nan 8.360 nan 0.000 0.444 248 Q N 2.081 121.901 119.800 0.032 0.000 2.330 248 Q HA 0.039 4.380 4.340 0.001 0.000 0.279 248 Q C 0.307 176.329 176.000 0.037 0.000 1.024 248 Q CA 1.269 57.102 55.803 0.049 0.000 0.900 248 Q CB 0.843 29.608 28.738 0.045 0.000 1.221 248 Q HN 0.863 nan 8.270 nan 0.000 0.396 249 G N 3.814 112.639 108.800 0.043 0.000 2.147 249 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 249 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 249 G C -0.298 174.616 174.900 0.024 0.000 1.005 249 G CA 0.337 45.456 45.100 0.032 0.000 0.713 249 G HN 0.665 nan 8.290 nan 0.000 0.515 250 D N 0.181 120.596 120.400 0.025 0.000 2.303 250 D HA 0.571 5.212 4.640 0.001 0.000 0.236 250 D C 1.158 177.466 176.300 0.015 0.000 1.068 250 D CA 0.230 54.240 54.000 0.017 0.000 0.830 250 D CB 0.955 41.764 40.800 0.015 0.000 1.109 250 D HN 0.050 nan 8.370 nan 0.000 0.496 251 T N 2.259 116.820 114.554 0.010 0.000 3.129 251 T HA 0.229 4.579 4.350 0.001 0.000 0.267 251 T C 1.056 175.758 174.700 0.003 0.000 1.018 251 T CA -0.408 61.696 62.100 0.008 0.000 0.903 251 T CB 0.542 69.415 68.868 0.009 0.000 1.067 251 T HN 0.124 nan 8.240 nan 0.000 0.549 252 R N 1.521 122.021 120.500 0.000 0.000 2.738 252 R HA 0.342 4.683 4.340 0.001 0.000 0.275 252 R C 0.319 176.612 176.300 -0.011 0.000 1.121 252 R CA -0.590 55.508 56.100 -0.004 0.000 1.207 252 R CB 0.412 30.709 30.300 -0.004 0.000 1.141 252 R HN -0.001 nan 8.270 nan 0.000 0.571 253 K N 1.536 121.926 120.400 -0.016 0.000 2.355 253 K HA -0.090 4.231 4.320 0.001 0.000 0.270 253 K C 0.714 177.285 176.600 -0.048 0.000 1.003 253 K CA 0.286 56.556 56.287 -0.028 0.000 0.957 253 K CB 0.564 33.048 32.500 -0.027 0.000 0.939 253 K HN 0.595 nan 8.250 nan 0.000 0.482 254 D N 1.838 122.203 120.400 -0.059 0.000 2.116 254 D HA -0.234 4.406 4.640 0.001 0.000 0.193 254 D C 1.218 177.435 176.300 -0.138 0.000 0.998 254 D CA 1.338 55.288 54.000 -0.085 0.000 0.836 254 D CB 0.242 40.990 40.800 -0.086 0.000 0.951 254 D HN 0.537 nan 8.370 nan 0.000 0.449 255 D N 0.024 120.342 120.400 -0.137 0.000 2.137 255 D HA -0.171 4.470 4.640 0.001 0.000 0.189 255 D C 2.224 178.427 176.300 -0.161 0.000 0.998 255 D CA 1.601 55.498 54.000 -0.171 0.000 0.839 255 D CB -0.096 40.647 40.800 -0.095 0.000 0.962 255 D HN 0.085 nan 8.370 nan 0.000 0.446 256 V N 0.744 120.606 119.914 -0.086 0.000 2.287 256 V HA -0.235 3.886 4.120 0.001 0.000 0.248 256 V C 2.810 178.865 176.094 -0.065 0.000 1.053 256 V CA 1.301 63.571 62.300 -0.050 0.000 1.027 256 V CB -0.623 31.189 31.823 -0.018 0.000 0.646 256 V HN 0.100 nan 8.190 nan 0.000 0.447 257 V N -0.012 119.859 119.914 -0.072 0.000 2.219 257 V HA -0.365 3.756 4.120 0.001 0.000 0.248 257 V C 2.485 178.522 176.094 -0.096 0.000 1.053 257 V CA 2.559 64.819 62.300 -0.066 0.000 1.009 257 V CB -0.731 31.061 31.823 -0.052 0.000 0.636 257 V HN 0.535 nan 8.190 nan 0.000 0.445 258 K N -0.534 119.768 120.400 -0.163 0.000 2.097 258 K HA -0.212 4.109 4.320 0.001 0.000 0.206 258 K C 2.146 178.594 176.600 -0.253 0.000 1.049 258 K CA 1.438 57.596 56.287 -0.215 0.000 0.933 258 K CB -0.223 32.062 32.500 -0.358 0.000 0.717 258 K HN 0.494 nan 8.250 nan 0.000 0.442 259 E N 0.870 120.898 120.200 -0.286 0.000 2.401 259 E HA -0.202 4.149 4.350 0.001 0.000 0.199 259 E C 1.674 178.317 176.600 0.071 0.000 1.023 259 E CA 0.739 57.020 56.400 -0.197 0.000 0.859 259 E CB 0.243 29.866 29.700 -0.128 0.000 0.780 259 E HN 0.319 nan 8.360 nan 0.000 0.523 260 E N 0.013 120.238 120.200 0.041 0.000 2.127 260 E HA -0.032 4.319 4.350 0.001 0.000 0.191 260 E C 2.064 178.665 176.600 0.002 0.000 0.964 260 E CA 0.060 56.517 56.400 0.094 0.000 0.832 260 E CB 0.135 29.850 29.700 0.026 0.000 0.790 260 E HN 0.233 nan 8.360 nan 0.000 0.465 261 I N 1.101 121.622 120.570 -0.082 0.000 2.335 261 I HA -0.242 3.929 4.170 0.001 0.000 0.251 261 I C 2.188 178.233 176.117 -0.120 0.000 1.129 261 I CA 0.906 62.082 61.300 -0.207 0.000 1.402 261 I CB -0.270 37.676 38.000 -0.089 0.000 1.069 261 I HN 0.197 nan 8.210 nan 0.000 0.424 262 F N 0.966 120.815 119.950 -0.170 0.000 2.039 262 F HA -0.213 4.315 4.527 0.001 0.000 0.294 262 F C 2.143 177.820 175.800 -0.206 0.000 1.130 262 F CA 1.572 59.442 58.000 -0.217 0.000 1.189 262 F CB -0.601 38.181 39.000 -0.362 0.000 0.983 262 F HN -0.069 nan 8.300 nan 0.000 0.471 263 W N 0.942 122.264 121.300 0.037 0.000 2.387 263 W HA -0.111 4.550 4.660 0.001 0.000 0.272 263 W C 2.101 178.540 176.519 -0.133 0.000 1.224 263 W CA 0.883 58.187 57.345 -0.068 0.000 1.210 263 W CB -0.241 29.270 29.460 0.084 0.000 1.125 263 W HN 0.008 nan 8.180 nan 0.000 0.572 264 K N -1.899 118.527 120.400 0.043 0.000 2.334 264 K HA 0.094 4.415 4.320 0.001 0.000 0.195 264 K C 0.978 177.657 176.600 0.131 0.000 1.045 264 K CA 0.792 57.090 56.287 0.019 0.000 1.004 264 K CB 0.096 32.556 32.500 -0.066 0.000 0.837 264 K HN 0.359 nan 8.250 nan 0.000 0.510 265 H N -1.091 117.901 119.070 -0.131 0.000 2.348 265 H HA 0.200 4.756 4.556 0.001 0.000 0.233 265 H C 1.807 176.977 175.328 -0.263 0.000 0.889 265 H CA -0.054 55.890 56.048 -0.174 0.000 1.034 265 H CB 0.694 30.444 29.762 -0.020 0.000 1.393 265 H HN -0.095 nan 8.280 nan 0.000 0.422 266 I N 1.157 121.672 120.570 -0.092 0.000 2.260 266 I HA -0.011 4.160 4.170 0.001 0.000 0.237 266 I C 2.780 178.727 176.117 -0.284 0.000 1.075 266 I CA 0.853 62.109 61.300 -0.074 0.000 1.376 266 I CB -0.509 37.409 38.000 -0.136 0.000 1.107 266 I HN 0.144 nan 8.210 nan 0.000 0.420 267 A N 2.161 124.470 122.820 -0.852 0.000 1.954 267 A HA -0.192 4.128 4.320 0.001 0.000 0.222 267 A C 0.335 177.804 177.584 -0.193 0.000 1.199 267 A CA 2.592 54.165 52.037 -0.773 0.000 0.657 267 A CB -2.225 16.134 19.000 -1.068 0.000 0.823 267 A HN 0.395 nan 8.150 nan 0.000 0.463 268 P HA -0.119 nan 4.420 nan 0.000 0.218 268 P C 0.324 177.609 177.300 -0.025 0.000 1.152 268 P CA 1.320 64.349 63.100 -0.117 0.000 0.826 268 P CB -0.277 31.289 31.700 -0.223 0.000 0.790 269 H N -1.827 117.164 119.070 -0.131 0.000 2.520 269 H HA 0.414 4.970 4.556 0.001 0.000 0.284 269 H C -0.112 174.739 175.328 -0.794 0.000 1.037 269 H CA -0.429 55.375 56.048 -0.406 0.000 1.168 269 H CB -0.441 29.037 29.762 -0.474 0.000 1.497 269 H HN 0.132 nan 8.280 nan 0.000 0.547 270 F N -0.054 119.931 119.950 0.058 0.000 2.665 270 F HA 0.200 4.727 4.527 0.001 0.000 0.308 270 F C -0.529 175.322 175.800 0.086 0.000 1.112 270 F CA -1.306 56.721 58.000 0.045 0.000 0.972 270 F CB 1.852 40.848 39.000 -0.005 0.000 1.295 270 F HN -0.224 nan 8.300 nan 0.000 0.440 271 D N 2.362 122.977 120.400 0.358 0.000 2.485 271 D HA 0.389 5.029 4.640 0.001 0.000 0.229 271 D C -0.909 175.564 176.300 0.289 0.000 1.101 271 D CA -0.061 54.126 54.000 0.311 0.000 0.906 271 D CB 0.920 41.843 40.800 0.205 0.000 1.019 271 D HN 0.198 nan 8.370 nan 0.000 0.516 272 V N 4.372 124.478 119.914 0.321 0.000 2.555 272 V HA 0.138 4.259 4.120 0.001 0.000 0.286 272 V C 1.240 177.397 176.094 0.104 0.000 1.044 272 V CA -0.061 62.315 62.300 0.126 0.000 1.026 272 V CB 1.372 33.194 31.823 -0.001 0.000 0.981 272 V HN 0.339 nan 8.190 nan 0.000 0.480 273 K N 3.162 123.527 120.400 -0.059 0.000 2.399 273 K HA 0.499 4.819 4.320 0.001 0.000 0.196 273 K C -0.180 176.235 176.600 -0.307 0.000 1.117 273 K CA 0.409 56.635 56.287 -0.103 0.000 0.965 273 K CB 0.493 32.975 32.500 -0.029 0.000 0.983 273 K HN 0.546 nan 8.250 nan 0.000 0.531 274 L N -0.803 120.126 121.223 -0.491 0.000 2.479 274 L HA 0.723 5.064 4.340 0.001 0.000 0.255 274 L C -1.744 174.676 176.870 -0.750 0.000 1.026 274 L CA -1.230 53.192 54.840 -0.696 0.000 0.842 274 L CB 2.320 43.787 42.059 -0.987 0.000 1.444 274 L HN -0.053 nan 8.230 nan 0.000 0.409 275 A N 2.807 125.130 122.820 -0.827 0.000 2.414 275 A HA 0.686 5.007 4.320 0.001 0.000 0.286 275 A C -1.361 175.789 177.584 -0.724 0.000 1.073 275 A CA -0.412 51.080 52.037 -0.909 0.000 0.727 275 A CB 1.077 19.289 19.000 -1.314 0.000 1.215 275 A HN 0.359 nan 8.150 nan 0.000 0.430 276 I N 2.709 122.809 120.570 -0.784 0.000 2.339 276 I HA 0.540 4.711 4.170 0.001 0.000 0.290 276 I C -0.218 175.655 176.117 -0.407 0.000 0.994 276 I CA 0.135 61.021 61.300 -0.690 0.000 1.191 276 I CB 1.129 38.305 38.000 -1.373 0.000 1.343 276 I HN 0.735 nan 8.210 nan 0.000 0.458 277 D N 3.955 124.258 120.400 -0.161 0.000 2.825 277 D HA 0.283 4.924 4.640 0.001 0.000 0.327 277 D C -0.612 175.699 176.300 0.018 0.000 1.277 277 D CA -0.055 53.937 54.000 -0.014 0.000 0.950 277 D CB 2.765 43.641 40.800 0.127 0.000 1.438 277 D HN 0.576 nan 8.370 nan 0.000 0.526 278 D N -0.862 119.561 120.400 0.038 0.000 2.204 278 D HA -0.000 4.640 4.640 0.001 0.000 0.337 278 D C 0.298 176.587 176.300 -0.019 0.000 1.054 278 D CA -0.203 53.822 54.000 0.042 0.000 0.869 278 D CB 0.896 41.752 40.800 0.094 0.000 1.548 278 D HN 0.108 nan 8.370 nan 0.000 0.530 279 R N 1.759 122.205 120.500 -0.091 0.000 2.210 279 R HA 0.277 4.618 4.340 0.001 0.000 0.338 279 R C 0.667 176.842 176.300 -0.208 0.000 1.062 279 R CA 0.111 56.035 56.100 -0.293 0.000 0.902 279 R CB 0.661 30.739 30.300 -0.371 0.000 1.050 279 R HN -0.158 nan 8.270 nan 0.000 0.461 280 T N 3.465 117.902 114.554 -0.195 0.000 2.594 280 T HA -0.373 3.978 4.350 0.001 0.000 0.266 280 T C 1.651 176.296 174.700 -0.091 0.000 1.070 280 T CA 2.303 64.343 62.100 -0.099 0.000 1.166 280 T CB -0.245 68.589 68.868 -0.057 0.000 0.862 280 T HN 0.801 nan 8.240 nan 0.000 0.436 281 Q N 0.652 120.392 119.800 -0.100 0.000 2.268 281 Q HA -0.122 4.218 4.340 0.001 0.000 0.210 281 Q C 2.136 178.028 176.000 -0.180 0.000 0.988 281 Q CA 1.723 57.484 55.803 -0.070 0.000 0.883 281 Q CB -0.603 28.100 28.738 -0.058 0.000 0.911 281 Q HN 0.431 nan 8.270 nan 0.000 0.430 282 V N 0.420 120.209 119.914 -0.209 0.000 2.500 282 V HA -0.128 3.993 4.120 0.001 0.000 0.243 282 V C 2.296 178.234 176.094 -0.260 0.000 1.039 282 V CA 1.037 63.149 62.300 -0.314 0.000 1.053 282 V CB 0.122 31.785 31.823 -0.267 0.000 0.695 282 V HN 0.263 nan 8.190 nan 0.000 0.463 283 V N -0.306 119.561 119.914 -0.079 0.000 2.407 283 V HA -0.143 3.978 4.120 0.001 0.000 0.248 283 V C 1.494 177.561 176.094 -0.046 0.000 1.055 283 V CA 1.239 63.565 62.300 0.043 0.000 1.049 283 V CB -0.405 31.434 31.823 0.028 0.000 0.662 283 V HN 0.510 nan 8.190 nan 0.000 0.455 287 R N 1.251 121.798 120.500 0.078 0.000 2.094 287 R HA -0.172 4.169 4.340 0.001 0.000 0.239 287 R C 1.998 178.285 176.300 -0.021 0.000 1.137 287 R CA 2.083 58.187 56.100 0.007 0.000 0.943 287 R CB -0.571 29.721 30.300 -0.014 0.000 0.850 287 R HN 0.074 nan 8.270 nan 0.000 0.433 288 R N 1.381 121.837 120.500 -0.072 0.000 2.119 288 R HA -0.189 4.152 4.340 0.001 0.000 0.246 288 R C 2.222 178.520 176.300 -0.003 0.000 1.146 288 R CA 2.169 58.227 56.100 -0.070 0.000 0.962 288 R CB -0.375 29.843 30.300 -0.136 0.000 0.863 288 R HN 0.444 nan 8.270 nan 0.000 0.442 289 I N -4.361 116.211 120.570 0.003 0.000 3.419 289 I HA 0.275 4.446 4.170 0.001 0.000 0.286 289 I C 1.009 177.198 176.117 0.119 0.000 1.268 289 I CA 1.001 62.348 61.300 0.078 0.000 1.414 289 I CB 0.647 38.664 38.000 0.028 0.000 1.074 289 I HN 0.313 nan 8.210 nan 0.000 0.457 290 G N 1.019 109.862 108.800 0.071 0.000 2.227 290 G HA2 -0.124 3.836 3.960 0.001 0.000 0.168 290 G HA3 -0.124 3.836 3.960 0.001 0.000 0.168 290 G C -0.054 174.909 174.900 0.106 0.000 1.006 290 G CA -0.080 45.088 45.100 0.113 0.000 0.684 290 G HN 0.198 nan 8.290 nan 0.000 0.489 291 V N 1.555 121.474 119.914 0.009 0.000 2.394 291 V HA 0.532 4.653 4.120 0.001 0.000 0.282 291 V C 0.652 176.678 176.094 -0.114 0.000 1.031 291 V CA -0.698 61.549 62.300 -0.088 0.000 0.881 291 V CB 1.724 33.351 31.823 -0.327 0.000 0.982 291 V HN 0.438 nan 8.190 nan 0.000 0.451 292 E N 3.086 123.206 120.200 -0.134 0.000 2.398 292 E HA 0.256 4.607 4.350 0.001 0.000 0.263 292 E C -0.889 175.562 176.600 -0.248 0.000 1.046 292 E CA -0.222 56.107 56.400 -0.119 0.000 0.908 292 E CB 0.945 30.586 29.700 -0.098 0.000 0.963 292 E HN 0.791 nan 8.360 nan 0.000 0.431 293 C N 6.901 126.131 119.300 -0.116 0.000 2.551 293 C HA 0.478 4.939 4.460 0.001 0.000 0.332 293 C C -1.659 173.405 174.990 0.123 0.000 1.139 293 C CA -0.684 58.245 59.018 -0.148 0.000 1.328 293 C CB -0.049 27.665 27.740 -0.045 0.000 1.903 293 C HN 0.763 nan 8.230 nan 0.000 0.459 294 W N 4.066 125.272 121.300 -0.156 0.000 2.391 294 W HA 0.479 5.140 4.660 0.001 0.000 0.311 294 W C 0.142 176.601 176.519 -0.101 0.000 1.087 294 W CA -0.502 56.779 57.345 -0.106 0.000 1.209 294 W CB 0.730 30.130 29.460 -0.100 0.000 1.273 294 W HN 0.659 nan 8.180 nan 0.000 0.482 295 Q N 2.191 122.081 119.800 0.149 0.000 2.331 295 Q HA 0.249 4.590 4.340 0.001 0.000 0.257 295 Q C 0.904 176.943 176.000 0.064 0.000 0.957 295 Q CA -0.097 55.752 55.803 0.076 0.000 0.923 295 Q CB 1.570 30.338 28.738 0.050 0.000 1.212 295 Q HN 0.546 nan 8.270 nan 0.000 0.443 296 V N 0.978 120.928 119.914 0.059 0.000 3.306 296 V HA 0.466 4.587 4.120 0.001 0.000 0.264 296 V C 0.316 176.441 176.094 0.053 0.000 1.149 296 V CA 0.959 63.294 62.300 0.059 0.000 1.143 296 V CB -0.412 31.449 31.823 0.064 0.000 0.767 296 V HN 0.612 nan 8.190 nan 0.000 0.476 297 A N -0.983 121.870 122.820 0.056 0.000 2.586 297 A HA 0.692 5.013 4.320 0.001 0.000 0.290 297 A C -0.261 177.364 177.584 0.068 0.000 1.086 297 A CA -0.196 51.877 52.037 0.061 0.000 0.665 297 A CB 0.743 19.787 19.000 0.074 0.000 1.279 297 A HN 0.126 nan 8.150 nan 0.000 0.423 298 S N -0.413 115.331 115.700 0.073 0.000 2.549 298 S HA 0.457 4.928 4.470 0.001 0.000 0.283 298 S C 0.689 175.377 174.600 0.146 0.000 1.320 298 S CA 0.666 58.916 58.200 0.083 0.000 1.058 298 S CB 0.722 63.968 63.200 0.076 0.000 0.882 298 S HN 1.636 nan 8.310 nan 0.000 0.498 299 G N 2.163 111.027 108.800 0.106 0.000 4.849 299 G HA2 0.352 4.313 3.960 0.001 0.000 0.247 299 G HA3 0.352 4.313 3.960 0.001 0.000 0.247 299 G C -1.206 173.594 174.900 -0.168 0.000 1.128 299 G CA -0.652 44.493 45.100 0.076 0.000 0.864 299 G HN 0.613 nan 8.290 nan 0.000 0.567 300 D N 1.562 122.013 120.400 0.085 0.000 2.522 300 D HA 0.501 5.142 4.640 0.001 0.000 0.218 300 D C -0.083 176.305 176.300 0.146 0.000 1.149 300 D CA -0.046 53.967 54.000 0.023 0.000 0.981 300 D CB 0.140 40.972 40.800 0.053 0.000 1.041 300 D HN 0.450 nan 8.370 nan 0.000 0.518 301 F N 0.000 119.945 119.950 -0.008 0.000 2.286 301 F HA 0.000 4.528 4.527 0.001 0.000 0.279 301 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 301 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 301 F HN 0.000 nan 8.300 nan 0.000 0.574