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 3it2_1_A DATA FIRST_RESID 6 DATA SEQUENCE SKLIFVSMIT RHGDRAPFAN IENANYSWGT ELSELTPIGM NQEYNLGLQL DATA SEQUENCE RKRYIDKFGL LPEHYVDQSI YVLSSHTNRT VVSAQSLLMG LYPAGTGPLI DATA SEQUENCE GDGDPAIKDR FQPIPIMTLS ADSRLIQFPY EQYLAVLKKY VYNSPEWQNK DATA SEQUENCE TKEAAPNFAK WQQILGNRIS GLNDVITVGD VLIVAQAHGK PLPKGLSQED DATA SEQUENCE ADQIIALTDW GLAQQFKSQK VSYIMGGKLT NRMIEDLNNA VNGKSKYKMT DATA SEQUENCE YYSGHDLTLL EVMGTLGVPL DTAPGYASNL EMELYKDGDI YTVKLRYNGK DATA SEQUENCE YVKLPIMDKN NSCSLDALNK YMQSINEKF 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.714 174.600 0.189 0.000 1.055 6 S CA 0.000 58.254 58.200 0.090 0.000 1.107 6 S CB 0.000 63.234 63.200 0.057 0.000 0.593 7 K N 1.136 121.674 120.400 0.229 0.000 2.371 7 K HA 0.836 5.129 4.320 -0.044 0.000 0.251 7 K C -0.991 175.758 176.600 0.248 0.000 0.934 7 K CA -0.792 55.649 56.287 0.257 0.000 0.798 7 K CB 1.334 33.926 32.500 0.153 0.000 1.204 7 K HN 0.636 nan 8.250 nan 0.000 0.427 8 L N 3.062 124.388 121.223 0.172 0.000 2.410 8 L HA 0.431 4.744 4.340 -0.044 0.000 0.273 8 L C 0.896 177.714 176.870 -0.086 0.000 1.144 8 L CA 0.065 54.755 54.840 -0.249 0.000 0.863 8 L CB 0.251 42.053 42.059 -0.428 0.000 1.140 8 L HN 0.825 nan 8.230 nan 0.000 0.463 9 I N 1.795 122.315 120.570 -0.084 0.000 4.403 9 I HA 0.477 4.621 4.170 -0.044 0.000 0.331 9 I C -0.276 175.920 176.117 0.131 0.000 1.327 9 I CA -0.320 61.013 61.300 0.054 0.000 1.175 9 I CB 0.399 38.474 38.000 0.125 0.000 1.165 9 I HN 0.452 nan 8.210 nan 0.000 0.413 10 F N 0.939 120.802 119.950 -0.146 0.000 2.703 10 F HA 0.723 5.226 4.527 -0.040 0.000 0.308 10 F C -2.005 173.672 175.800 -0.205 0.000 1.126 10 F CA -0.771 57.154 58.000 -0.124 0.000 0.959 10 F CB 1.853 40.822 39.000 -0.051 0.000 1.297 10 F HN -0.302 nan 8.300 nan 0.000 0.441 11 V N 3.181 122.378 119.914 -1.195 0.000 2.808 11 V HA 0.615 4.709 4.120 -0.044 0.000 0.308 11 V C -0.998 174.516 176.094 -0.967 0.000 1.099 11 V CA -0.777 60.998 62.300 -0.875 0.000 0.920 11 V CB 1.935 33.234 31.823 -0.872 0.000 1.014 11 V HN 0.791 nan 8.190 nan 0.000 0.425 12 S N 5.139 120.625 115.700 -0.357 0.000 2.473 12 S HA 0.828 5.271 4.470 -0.044 0.000 0.307 12 S C -0.779 173.821 174.600 0.001 0.000 1.094 12 S CA -0.514 57.643 58.200 -0.072 0.000 1.070 12 S CB 0.994 64.344 63.200 0.250 0.000 1.019 12 S HN 0.760 nan 8.310 nan 0.000 0.480 13 M N 5.769 125.398 119.600 0.048 0.000 2.457 13 M HA 0.624 5.077 4.480 -0.044 0.000 0.300 13 M C -1.980 174.472 176.300 0.253 0.000 1.141 13 M CA -0.657 54.681 55.300 0.064 0.000 0.901 13 M CB 1.427 33.957 32.600 -0.115 0.000 1.687 13 M HN 0.622 nan 8.290 nan 0.000 0.449 14 I N 2.676 123.371 120.570 0.210 0.000 2.509 14 I HA 0.515 4.659 4.170 -0.044 0.000 0.293 14 I C -0.277 175.951 176.117 0.185 0.000 1.020 14 I CA -0.682 60.772 61.300 0.257 0.000 1.088 14 I CB 2.501 40.606 38.000 0.176 0.000 1.267 14 I HN 0.740 nan 8.210 nan 0.000 0.430 15 T N 2.231 116.934 114.554 0.247 0.000 2.908 15 T HA 0.534 4.858 4.350 -0.044 0.000 0.290 15 T C -0.455 174.285 174.700 0.066 0.000 1.034 15 T CA -0.947 61.233 62.100 0.133 0.000 1.010 15 T CB 2.172 71.139 68.868 0.165 0.000 1.068 15 T HN 0.627 nan 8.240 nan 0.000 0.481 16 R N 1.131 121.623 120.500 -0.013 0.000 2.459 16 R HA 0.372 4.685 4.340 -0.044 0.000 0.281 16 R C 0.379 176.617 176.300 -0.103 0.000 1.050 16 R CA -0.533 55.491 56.100 -0.125 0.000 1.055 16 R CB 0.388 30.569 30.300 -0.198 0.000 1.045 16 R HN 0.991 nan 8.270 nan 0.000 0.495 17 H N 0.888 119.960 119.070 0.004 0.000 2.703 17 H HA 0.341 4.871 4.556 -0.043 0.000 0.377 17 H C 0.531 175.954 175.328 0.159 0.000 1.392 17 H CA -0.173 55.898 56.048 0.038 0.000 1.458 17 H CB 0.185 29.933 29.762 -0.024 0.000 1.529 17 H HN 0.715 nan 8.280 nan 0.000 0.619 18 G N -1.078 107.894 108.800 0.286 0.000 2.543 18 G HA2 0.071 4.005 3.960 -0.044 0.000 0.290 18 G HA3 0.071 4.005 3.960 -0.044 0.000 0.290 18 G C -0.541 174.324 174.900 -0.059 0.000 1.310 18 G CA -0.427 44.767 45.100 0.157 0.000 1.025 18 G HN 0.928 nan 8.290 nan 0.000 0.502 19 D N -0.259 119.808 120.400 -0.555 0.000 2.648 19 D HA 0.059 4.673 4.640 -0.044 0.000 0.229 19 D C 0.283 176.327 176.300 -0.426 0.000 1.119 19 D CA 0.617 54.041 54.000 -0.960 0.000 0.850 19 D CB 0.430 40.959 40.800 -0.452 0.000 1.169 19 D HN 0.483 nan 8.370 nan 0.000 0.489 20 R N 1.553 121.816 120.500 -0.394 0.000 2.626 20 R HA 0.630 4.943 4.340 -0.044 0.000 0.274 20 R C -1.324 174.817 176.300 -0.265 0.000 1.031 20 R CA -0.924 55.061 56.100 -0.191 0.000 0.898 20 R CB 0.959 31.193 30.300 -0.110 0.000 1.222 20 R HN 0.200 nan 8.270 nan 0.000 0.455 21 A N 3.914 126.571 122.820 -0.272 0.000 2.524 21 A HA 0.359 4.652 4.320 -0.044 0.000 0.250 21 A C -2.037 175.234 177.584 -0.520 0.000 1.078 21 A CA -1.016 50.711 52.037 -0.516 0.000 0.761 21 A CB -0.544 18.303 19.000 -0.256 0.000 1.012 21 A HN 0.644 nan 8.150 nan 0.000 0.500 22 P HA 0.197 nan 4.420 nan 0.000 0.268 22 P C 0.891 178.054 177.300 -0.230 0.000 1.208 22 P CA 0.592 63.435 63.100 -0.430 0.000 0.777 22 P CB 0.227 31.638 31.700 -0.482 0.000 0.875 23 F N 0.459 120.343 119.950 -0.110 0.000 2.234 23 F HA 0.275 4.775 4.527 -0.044 0.000 0.296 23 F C 1.367 177.166 175.800 -0.001 0.000 1.089 23 F CA 0.763 58.732 58.000 -0.052 0.000 1.343 23 F CB -1.087 37.875 39.000 -0.065 0.000 1.040 23 F HN 0.573 nan 8.300 nan 0.000 0.498 24 A N -0.240 122.586 122.820 0.009 0.000 2.257 24 A HA 0.578 4.872 4.320 -0.044 0.000 0.289 24 A C -0.247 177.416 177.584 0.132 0.000 1.095 24 A CA -0.189 51.883 52.037 0.060 0.000 0.836 24 A CB 0.442 19.476 19.000 0.056 0.000 1.111 24 A HN 0.508 nan 8.150 nan 0.000 0.497 25 N N -0.878 117.916 118.700 0.157 0.000 2.416 25 N HA 0.414 5.128 4.740 -0.044 0.000 0.276 25 N C -1.550 174.056 175.510 0.160 0.000 1.261 25 N CA -0.528 52.665 53.050 0.238 0.000 0.790 25 N CB 1.383 40.029 38.487 0.265 0.000 1.554 25 N HN 0.494 nan 8.380 nan 0.000 0.481 26 I N 2.303 122.974 120.570 0.168 0.000 2.379 26 I HA 0.083 4.227 4.170 -0.044 0.000 0.290 26 I C 1.575 177.687 176.117 -0.009 0.000 1.063 26 I CA 0.016 61.357 61.300 0.068 0.000 1.351 26 I CB 0.816 38.851 38.000 0.059 0.000 1.410 26 I HN 0.545 nan 8.210 nan 0.000 0.505 27 E N 3.832 124.033 120.200 0.003 0.000 2.077 27 E HA -0.186 4.137 4.350 -0.044 0.000 0.193 27 E C 0.742 177.314 176.600 -0.047 0.000 0.989 27 E CA 1.150 57.542 56.400 -0.012 0.000 0.800 27 E CB 0.037 29.740 29.700 0.006 0.000 0.746 27 E HN 0.571 nan 8.360 nan 0.000 0.452 28 N N 0.082 118.749 118.700 -0.054 0.000 2.362 28 N HA 0.140 4.853 4.740 -0.044 0.000 0.211 28 N C -0.692 174.736 175.510 -0.138 0.000 1.170 28 N CA 0.178 53.186 53.050 -0.070 0.000 0.828 28 N CB 0.815 39.281 38.487 -0.035 0.000 1.034 28 N HN 0.052 nan 8.380 nan 0.000 0.475 29 A N -0.749 121.935 122.820 -0.226 0.000 2.435 29 A HA 0.728 5.021 4.320 -0.044 0.000 0.296 29 A C 0.241 177.596 177.584 -0.382 0.000 1.147 29 A CA -0.448 51.337 52.037 -0.420 0.000 0.775 29 A CB 0.429 18.914 19.000 -0.858 0.000 1.340 29 A HN 0.240 nan 8.150 nan 0.000 0.427 30 N N 0.422 118.880 118.700 -0.404 0.000 2.699 30 N HA 0.481 5.195 4.740 -0.044 0.000 0.317 30 N C -0.915 174.458 175.510 -0.227 0.000 1.661 30 N CA -0.407 52.495 53.050 -0.247 0.000 0.979 30 N CB -0.009 38.389 38.487 -0.149 0.000 1.329 30 N HN 0.474 nan 8.380 nan 0.000 0.497 31 Y N 0.399 120.529 120.300 -0.284 0.000 2.377 31 Y HA 0.529 5.054 4.550 -0.041 0.000 0.330 31 Y C 0.798 176.228 175.900 -0.783 0.000 1.108 31 Y CA -0.979 56.765 58.100 -0.594 0.000 1.308 31 Y CB 0.967 38.937 38.460 -0.818 0.000 1.216 31 Y HN 0.250 nan 8.280 nan 0.000 0.518 32 S N 2.286 117.621 115.700 -0.609 0.000 2.607 32 S HA 0.369 4.813 4.470 -0.044 0.000 0.303 32 S C -0.349 173.847 174.600 -0.672 0.000 1.086 32 S CA -0.701 57.142 58.200 -0.595 0.000 0.995 32 S CB 0.756 63.818 63.200 -0.229 0.000 1.084 32 S HN 0.777 nan 8.310 nan 0.000 0.507 33 W N 0.430 121.735 121.300 0.009 0.000 2.870 33 W HA 0.367 5.000 4.660 -0.045 0.000 0.358 33 W C 1.501 178.036 176.519 0.025 0.000 1.043 33 W CA -0.303 57.026 57.345 -0.026 0.000 1.692 33 W CB 0.263 29.683 29.460 -0.067 0.000 1.100 33 W HN 1.003 nan 8.180 nan 0.000 0.557 34 G N 0.948 109.858 108.800 0.184 0.000 2.184 34 G HA2 -0.298 3.636 3.960 -0.044 0.000 0.264 34 G HA3 -0.298 3.636 3.960 -0.044 0.000 0.264 34 G C 0.218 175.187 174.900 0.115 0.000 0.975 34 G CA 1.009 46.188 45.100 0.131 0.000 0.642 34 G HN 0.280 nan 8.290 nan 0.000 0.536 35 T N -1.064 113.577 114.554 0.145 0.000 2.711 35 T HA 0.508 4.831 4.350 -0.044 0.000 0.302 35 T C -1.159 173.604 174.700 0.106 0.000 1.373 35 T CA -0.121 62.035 62.100 0.093 0.000 1.000 35 T CB 1.367 70.271 68.868 0.059 0.000 1.483 35 T HN 0.104 nan 8.240 nan 0.000 0.499 36 E N 1.501 121.737 120.200 0.062 0.000 2.390 36 E HA 0.298 4.622 4.350 -0.044 0.000 0.261 36 E C 0.071 176.699 176.600 0.046 0.000 1.076 36 E CA -0.287 56.148 56.400 0.058 0.000 0.905 36 E CB 0.362 30.079 29.700 0.029 0.000 0.984 36 E HN 0.541 nan 8.360 nan 0.000 0.427 37 L N 1.416 122.672 121.223 0.054 0.000 2.559 37 L HA -0.145 4.168 4.340 -0.044 0.000 0.282 37 L C 1.100 177.947 176.870 -0.039 0.000 1.232 37 L CA 0.489 55.334 54.840 0.008 0.000 0.885 37 L CB -0.202 41.873 42.059 0.027 0.000 1.131 37 L HN 0.644 nan 8.230 nan 0.000 0.498 38 S N -0.723 114.923 115.700 -0.089 0.000 2.691 38 S HA -0.144 4.299 4.470 -0.044 0.000 0.262 38 S C 0.369 174.909 174.600 -0.100 0.000 1.284 38 S CA 1.050 59.194 58.200 -0.093 0.000 1.372 38 S CB -0.812 62.348 63.200 -0.066 0.000 1.693 38 S HN 0.771 nan 8.310 nan 0.000 0.647 39 E N 0.696 120.850 120.200 -0.077 0.000 2.343 39 E HA 0.375 4.698 4.350 -0.044 0.000 0.269 39 E C 0.115 176.667 176.600 -0.081 0.000 1.047 39 E CA -0.598 55.760 56.400 -0.069 0.000 0.874 39 E CB 0.622 30.302 29.700 -0.035 0.000 1.033 39 E HN 0.331 nan 8.360 nan 0.000 0.409 40 L N 2.588 123.762 121.223 -0.081 0.000 2.499 40 L HA -0.008 4.305 4.340 -0.044 0.000 0.273 40 L C 0.693 177.539 176.870 -0.040 0.000 1.195 40 L CA 0.532 55.332 54.840 -0.067 0.000 0.882 40 L CB 0.295 42.324 42.059 -0.050 0.000 1.133 40 L HN 0.573 nan 8.230 nan 0.000 0.483 41 T N 2.061 116.595 114.554 -0.033 0.000 2.847 41 T HA 0.406 4.730 4.350 -0.044 0.000 0.279 41 T C -1.841 172.848 174.700 -0.018 0.000 0.984 41 T CA -1.473 60.630 62.100 0.006 0.000 0.988 41 T CB 0.845 69.758 68.868 0.074 0.000 1.040 41 T HN 0.477 nan 8.240 nan 0.000 0.528 42 P HA 0.033 nan 4.420 nan 0.000 0.216 42 P C 1.636 178.906 177.300 -0.051 0.000 1.150 42 P CA 0.809 63.886 63.100 -0.037 0.000 0.837 42 P CB -0.123 31.554 31.700 -0.039 0.000 0.786 43 I N -0.758 119.768 120.570 -0.075 0.000 2.208 43 I HA -0.214 3.929 4.170 -0.044 0.000 0.245 43 I C 2.450 178.527 176.117 -0.066 0.000 1.097 43 I CA 1.893 63.136 61.300 -0.094 0.000 1.363 43 I CB -1.122 36.773 38.000 -0.176 0.000 1.051 43 I HN 0.028 nan 8.210 nan 0.000 0.413 44 G N 0.448 109.206 108.800 -0.071 0.000 2.418 44 G HA2 -0.233 3.700 3.960 -0.044 0.000 0.217 44 G HA3 -0.233 3.700 3.960 -0.044 0.000 0.217 44 G C 1.713 176.610 174.900 -0.005 0.000 1.158 44 G CA 0.512 45.577 45.100 -0.059 0.000 0.771 44 G HN 0.235 nan 8.290 nan 0.000 0.545 45 M N 0.472 120.069 119.600 -0.005 0.000 2.117 45 M HA -0.082 4.371 4.480 -0.044 0.000 0.262 45 M C 2.413 178.745 176.300 0.053 0.000 1.065 45 M CA 1.300 56.611 55.300 0.017 0.000 1.114 45 M CB -0.435 32.159 32.600 -0.011 0.000 1.361 45 M HN 0.292 nan 8.290 nan 0.000 0.408 46 N N 0.269 118.988 118.700 0.032 0.000 2.188 46 N HA -0.187 4.527 4.740 -0.044 0.000 0.184 46 N C 1.653 177.230 175.510 0.112 0.000 1.018 46 N CA 1.358 54.456 53.050 0.079 0.000 0.858 46 N CB 0.042 38.544 38.487 0.025 0.000 0.989 46 N HN 0.516 nan 8.380 nan 0.000 0.426 47 Q N 0.222 120.054 119.800 0.053 0.000 2.050 47 Q HA -0.124 4.190 4.340 -0.044 0.000 0.202 47 Q C 1.795 177.820 176.000 0.041 0.000 0.980 47 Q CA 1.232 57.058 55.803 0.037 0.000 0.840 47 Q CB 0.034 28.787 28.738 0.025 0.000 0.898 47 Q HN 0.369 nan 8.270 nan 0.000 0.424 48 E N -0.052 120.185 120.200 0.061 0.000 2.072 48 E HA -0.187 4.137 4.350 -0.044 0.000 0.191 48 E C 1.787 178.423 176.600 0.060 0.000 0.985 48 E CA 0.875 57.308 56.400 0.056 0.000 0.801 48 E CB -0.338 29.410 29.700 0.080 0.000 0.750 48 E HN 0.438 nan 8.360 nan 0.000 0.452 49 Y N 2.671 122.965 120.300 -0.010 0.000 2.165 49 Y HA -0.196 4.330 4.550 -0.039 0.000 0.286 49 Y C 1.850 177.733 175.900 -0.028 0.000 1.155 49 Y CA 1.696 59.789 58.100 -0.012 0.000 1.164 49 Y CB -0.274 38.182 38.460 -0.006 0.000 0.978 49 Y HN -0.027 nan 8.280 nan 0.000 0.513 50 N N 0.510 119.129 118.700 -0.135 0.000 2.166 50 N HA -0.158 4.555 4.740 -0.044 0.000 0.186 50 N C 1.864 177.245 175.510 -0.216 0.000 1.019 50 N CA 1.358 54.272 53.050 -0.228 0.000 0.856 50 N CB -0.559 37.894 38.487 -0.057 0.000 0.993 50 N HN 0.441 nan 8.380 nan 0.000 0.426 51 L N 1.197 122.333 121.223 -0.146 0.000 2.046 51 L HA 0.009 4.323 4.340 -0.044 0.000 0.208 51 L C 2.094 178.855 176.870 -0.182 0.000 1.077 51 L CA 1.835 56.589 54.840 -0.143 0.000 0.747 51 L CB -1.236 40.760 42.059 -0.106 0.000 0.896 51 L HN 0.114 nan 8.230 nan 0.000 0.432 52 G N -0.163 108.517 108.800 -0.200 0.000 2.476 52 G HA2 -0.284 3.649 3.960 -0.044 0.000 0.218 52 G HA3 -0.284 3.649 3.960 -0.044 0.000 0.218 52 G C 1.646 176.387 174.900 -0.266 0.000 1.164 52 G CA 1.264 46.235 45.100 -0.216 0.000 0.768 52 G HN 0.457 nan 8.290 nan 0.000 0.560 53 L N 0.120 121.122 121.223 -0.368 0.000 2.046 53 L HA -0.109 4.204 4.340 -0.044 0.000 0.208 53 L C 3.668 180.401 176.870 -0.229 0.000 1.077 53 L CA 1.790 56.432 54.840 -0.329 0.000 0.747 53 L CB -0.848 40.972 42.059 -0.398 0.000 0.896 53 L HN 0.466 nan 8.230 nan 0.000 0.432 54 Q N 0.325 120.001 119.800 -0.207 0.000 2.084 54 Q HA -0.171 4.143 4.340 -0.044 0.000 0.202 54 Q C 2.103 178.001 176.000 -0.170 0.000 0.978 54 Q CA 1.810 57.511 55.803 -0.171 0.000 0.844 54 Q CB -1.018 27.628 28.738 -0.154 0.000 0.898 54 Q HN 0.577 nan 8.270 nan 0.000 0.426 55 L N -0.431 120.699 121.223 -0.154 0.000 2.131 55 L HA -0.137 4.177 4.340 -0.044 0.000 0.210 55 L C 2.903 179.719 176.870 -0.090 0.000 1.092 55 L CA 1.663 56.447 54.840 -0.092 0.000 0.759 55 L CB -0.299 41.735 42.059 -0.042 0.000 0.903 55 L HN 0.465 nan 8.230 nan 0.000 0.435 56 R N 0.797 121.203 120.500 -0.157 0.000 2.073 56 R HA -0.170 4.144 4.340 -0.044 0.000 0.234 56 R C 2.263 178.479 176.300 -0.140 0.000 1.134 56 R CA 1.435 57.425 56.100 -0.183 0.000 0.952 56 R CB -0.014 30.137 30.300 -0.247 0.000 0.850 56 R HN 0.237 nan 8.270 nan 0.000 0.433 57 K N -0.209 120.103 120.400 -0.148 0.000 2.147 57 K HA -0.192 4.102 4.320 -0.044 0.000 0.205 57 K C 2.276 178.794 176.600 -0.137 0.000 1.049 57 K CA 1.538 57.746 56.287 -0.132 0.000 0.936 57 K CB -0.105 32.316 32.500 -0.132 0.000 0.722 57 K HN 0.188 nan 8.250 nan 0.000 0.446 58 R N -0.147 120.242 120.500 -0.184 0.000 2.052 58 R HA -0.067 4.246 4.340 -0.044 0.000 0.224 58 R C 1.624 177.857 176.300 -0.111 0.000 1.149 58 R CA 1.185 57.133 56.100 -0.252 0.000 0.962 58 R CB -0.075 29.908 30.300 -0.528 0.000 0.856 58 R HN 0.115 nan 8.270 nan 0.000 0.433 59 Y N -0.204 120.154 120.300 0.096 0.000 2.517 59 Y HA 0.167 4.694 4.550 -0.038 0.000 0.281 59 Y C 1.716 177.654 175.900 0.064 0.000 1.125 59 Y CA 0.328 58.488 58.100 0.100 0.000 1.283 59 Y CB 0.236 38.677 38.460 -0.032 0.000 1.042 59 Y HN 0.081 nan 8.280 nan 0.000 0.547 60 I N -0.929 119.705 120.570 0.107 0.000 2.681 60 I HA -0.110 4.033 4.170 -0.044 0.000 0.247 60 I C 1.644 177.776 176.117 0.025 0.000 1.091 60 I CA 0.631 61.957 61.300 0.044 0.000 1.442 60 I CB -0.032 37.928 38.000 -0.066 0.000 1.219 60 I HN -0.069 nan 8.210 nan 0.000 0.451 61 D N 1.577 121.962 120.400 -0.025 0.000 2.097 61 D HA -0.153 4.460 4.640 -0.044 0.000 0.197 61 D C 2.257 178.527 176.300 -0.049 0.000 0.984 61 D CA 1.923 55.898 54.000 -0.043 0.000 0.826 61 D CB -0.173 40.584 40.800 -0.071 0.000 0.973 61 D HN 0.253 nan 8.370 nan 0.000 0.460 62 K N 0.399 120.751 120.400 -0.080 0.000 2.029 62 K HA 0.010 4.304 4.320 -0.044 0.000 0.205 62 K C 2.080 178.566 176.600 -0.190 0.000 1.042 62 K CA 0.770 56.942 56.287 -0.192 0.000 0.949 62 K CB -1.299 30.999 32.500 -0.337 0.000 0.740 62 K HN 0.077 nan 8.250 nan 0.000 0.442 63 F N 0.446 120.404 119.950 0.014 0.000 2.416 63 F HA 0.243 4.740 4.527 -0.049 0.000 0.296 63 F C 1.929 177.770 175.800 0.067 0.000 1.099 63 F CA 0.804 58.845 58.000 0.068 0.000 1.427 63 F CB -0.001 39.075 39.000 0.127 0.000 1.079 63 F HN 0.441 nan 8.300 nan 0.000 0.536 64 G N 0.993 109.922 108.800 0.216 0.000 2.225 64 G HA2 -0.339 3.595 3.960 -0.044 0.000 0.267 64 G HA3 -0.339 3.595 3.960 -0.044 0.000 0.267 64 G C 1.093 176.087 174.900 0.156 0.000 1.024 64 G CA 0.589 45.777 45.100 0.147 0.000 0.784 64 G HN 0.439 nan 8.290 nan 0.000 0.507 65 L N -0.967 120.371 121.223 0.192 0.000 2.056 65 L HA 0.400 4.714 4.340 -0.044 0.000 0.207 65 L C 1.322 178.251 176.870 0.098 0.000 1.078 65 L CA 1.648 56.560 54.840 0.120 0.000 0.749 65 L CB -0.006 42.094 42.059 0.069 0.000 0.901 65 L HN 0.383 nan 8.230 nan 0.000 0.433 66 L N 0.340 121.635 121.223 0.120 0.000 2.334 66 L HA 0.482 4.795 4.340 -0.044 0.000 0.273 66 L C -2.171 174.785 176.870 0.144 0.000 1.013 66 L CA -2.166 52.758 54.840 0.139 0.000 0.816 66 L CB 1.387 43.556 42.059 0.183 0.000 1.278 66 L HN -0.072 nan 8.230 nan 0.000 0.431 67 P HA 0.188 nan 4.420 nan 0.000 0.279 67 P C -0.236 177.187 177.300 0.206 0.000 1.276 67 P CA -0.447 62.748 63.100 0.158 0.000 0.801 67 P CB 0.828 32.614 31.700 0.142 0.000 1.127 68 E N -1.414 118.857 120.200 0.119 0.000 2.274 68 E HA -0.077 4.247 4.350 -0.044 0.000 0.194 68 E C 0.209 176.758 176.600 -0.084 0.000 0.996 68 E CA 0.837 57.211 56.400 -0.043 0.000 0.840 68 E CB -0.108 29.490 29.700 -0.169 0.000 0.772 68 E HN 0.490 nan 8.360 nan 0.000 0.491 69 H N -0.713 118.526 119.070 0.282 0.000 2.489 69 H HA 0.079 4.611 4.556 -0.041 0.000 0.343 69 H C -1.056 174.294 175.328 0.036 0.000 1.086 69 H CA -0.967 55.205 56.048 0.205 0.000 1.198 69 H CB 0.841 30.654 29.762 0.085 0.000 1.490 69 H HN 0.035 nan 8.280 nan 0.000 0.504 70 Y N 2.895 122.982 120.300 -0.355 0.000 2.721 70 Y HA 0.013 4.536 4.550 -0.045 0.000 0.329 70 Y C -0.375 175.365 175.900 -0.268 0.000 1.211 70 Y CA 0.046 57.699 58.100 -0.744 0.000 1.512 70 Y CB 0.279 38.160 38.460 -0.966 0.000 1.249 70 Y HN 0.302 nan 8.280 nan 0.000 0.549 71 V N 7.332 126.714 119.914 -0.886 0.000 2.406 71 V HA 0.091 4.185 4.120 -0.044 0.000 0.272 71 V C -0.212 175.295 176.094 -0.979 0.000 1.043 71 V CA -1.001 60.906 62.300 -0.656 0.000 0.915 71 V CB 0.956 32.574 31.823 -0.342 0.000 0.988 71 V HN 0.691 nan 8.190 nan 0.000 0.466 72 D N 4.438 124.545 120.400 -0.488 0.000 2.488 72 D HA 0.099 4.712 4.640 -0.044 0.000 0.238 72 D C 0.882 177.100 176.300 -0.137 0.000 1.138 72 D CA 0.541 54.416 54.000 -0.208 0.000 0.873 72 D CB 0.560 41.344 40.800 -0.026 0.000 1.183 72 D HN 0.674 nan 8.370 nan 0.000 0.458 73 Q N -0.111 119.717 119.800 0.046 0.000 2.465 73 Q HA -0.236 4.077 4.340 -0.044 0.000 0.248 73 Q C 0.962 177.038 176.000 0.127 0.000 0.819 73 Q CA 1.028 56.906 55.803 0.124 0.000 1.219 73 Q CB -1.786 26.934 28.738 -0.030 0.000 1.472 73 Q HN 0.593 nan 8.270 nan 0.000 0.630 74 S N -0.850 114.884 115.700 0.057 0.000 2.486 74 S HA 0.234 4.677 4.470 -0.044 0.000 0.220 74 S C 0.741 175.546 174.600 0.341 0.000 1.011 74 S CA 0.080 58.342 58.200 0.102 0.000 0.921 74 S CB 0.464 63.586 63.200 -0.129 0.000 0.785 74 S HN 0.366 nan 8.310 nan 0.000 0.517 75 I N 1.285 122.107 120.570 0.420 0.000 2.466 75 I HA 0.402 4.546 4.170 -0.044 0.000 0.289 75 I C -1.473 174.731 176.117 0.145 0.000 1.026 75 I CA -1.013 60.461 61.300 0.291 0.000 1.078 75 I CB 1.926 40.101 38.000 0.291 0.000 1.249 75 I HN 0.129 nan 8.210 nan 0.000 0.429 76 Y N 6.989 127.065 120.300 -0.373 0.000 2.335 76 Y HA 0.610 5.134 4.550 -0.043 0.000 0.339 76 Y C -0.873 174.815 175.900 -0.352 0.000 0.987 76 Y CA -0.601 57.177 58.100 -0.536 0.000 1.140 76 Y CB 1.217 39.025 38.460 -1.086 0.000 1.173 76 Y HN 0.234 nan 8.280 nan 0.000 0.486 77 V N 8.024 127.433 119.914 -0.842 0.000 2.448 77 V HA 0.457 4.550 4.120 -0.044 0.000 0.295 77 V C -1.161 174.412 176.094 -0.869 0.000 1.025 77 V CA -0.828 61.042 62.300 -0.717 0.000 0.859 77 V CB 1.477 33.051 31.823 -0.415 0.000 0.988 77 V HN 0.632 nan 8.190 nan 0.000 0.431 78 L N 4.205 124.991 121.223 -0.728 0.000 2.410 78 L HA 0.816 5.129 4.340 -0.044 0.000 0.270 78 L C -0.350 176.353 176.870 -0.278 0.000 0.983 78 L CA 0.339 54.927 54.840 -0.421 0.000 0.822 78 L CB 2.187 44.148 42.059 -0.162 0.000 1.285 78 L HN 0.678 nan 8.230 nan 0.000 0.409 79 S N 1.874 117.463 115.700 -0.185 0.000 2.566 79 S HA 0.784 5.228 4.470 -0.044 0.000 0.298 79 S C -0.355 174.237 174.600 -0.013 0.000 1.083 79 S CA -0.162 57.960 58.200 -0.130 0.000 0.978 79 S CB 1.227 64.326 63.200 -0.167 0.000 1.073 79 S HN 0.931 nan 8.310 nan 0.000 0.491 80 S N 1.902 117.627 115.700 0.042 0.000 2.589 80 S HA 0.142 4.585 4.470 -0.044 0.000 0.265 80 S C 0.089 174.756 174.600 0.111 0.000 1.342 80 S CA -0.014 58.267 58.200 0.136 0.000 1.005 80 S CB -0.033 63.349 63.200 0.304 0.000 0.909 80 S HN 0.873 nan 8.310 nan 0.000 0.555 81 H N 1.173 120.276 119.070 0.055 0.000 2.768 81 H HA 0.365 4.895 4.556 -0.043 0.000 0.219 81 H C 0.260 175.606 175.328 0.030 0.000 1.898 81 H CA 0.454 56.517 56.048 0.026 0.000 1.313 81 H CB -0.832 28.939 29.762 0.016 0.000 1.701 81 H HN 0.823 nan 8.280 nan 0.000 0.534 82 T N -1.421 113.130 114.554 -0.005 0.000 2.903 82 T HA 0.181 4.505 4.350 -0.044 0.000 0.299 82 T C 0.965 175.609 174.700 -0.092 0.000 1.093 82 T CA -1.106 60.985 62.100 -0.015 0.000 1.002 82 T CB 1.438 70.341 68.868 0.058 0.000 1.127 82 T HN 0.208 nan 8.240 nan 0.000 0.488 83 N N 1.127 119.774 118.700 -0.089 0.000 2.120 83 N HA -0.116 4.598 4.740 -0.044 0.000 0.188 83 N C 2.135 177.585 175.510 -0.100 0.000 1.024 83 N CA 1.635 54.628 53.050 -0.095 0.000 0.852 83 N CB -0.427 38.015 38.487 -0.075 0.000 1.003 83 N HN 0.799 nan 8.380 nan 0.000 0.424 84 R N 0.399 120.823 120.500 -0.126 0.000 2.092 84 R HA -0.030 4.284 4.340 -0.044 0.000 0.231 84 R C 1.815 178.036 176.300 -0.132 0.000 1.119 84 R CA 1.790 57.789 56.100 -0.169 0.000 0.970 84 R CB -1.074 29.025 30.300 -0.334 0.000 0.864 84 R HN 0.271 nan 8.270 nan 0.000 0.440 85 T N -0.952 113.518 114.554 -0.139 0.000 2.896 85 T HA 0.044 4.367 4.350 -0.044 0.000 0.263 85 T C 2.126 176.772 174.700 -0.089 0.000 1.050 85 T CA 0.845 62.879 62.100 -0.109 0.000 1.140 85 T CB -0.385 68.383 68.868 -0.166 0.000 0.877 85 T HN 0.045 nan 8.240 nan 0.000 0.457 86 V N 1.602 121.456 119.914 -0.099 0.000 2.261 86 V HA -0.129 3.965 4.120 -0.044 0.000 0.246 86 V C 2.936 178.993 176.094 -0.062 0.000 1.047 86 V CA 1.457 63.698 62.300 -0.099 0.000 1.015 86 V CB -0.739 31.016 31.823 -0.113 0.000 0.642 86 V HN 0.373 nan 8.190 nan 0.000 0.446 87 V N -0.187 119.695 119.914 -0.053 0.000 2.490 87 V HA -0.228 3.865 4.120 -0.044 0.000 0.250 87 V C 2.555 178.652 176.094 0.006 0.000 1.061 87 V CA 2.177 64.460 62.300 -0.028 0.000 1.064 87 V CB -0.621 31.179 31.823 -0.039 0.000 0.670 87 V HN 0.539 nan 8.190 nan 0.000 0.461 88 S N 0.239 115.949 115.700 0.015 0.000 2.368 88 S HA -0.170 4.274 4.470 -0.044 0.000 0.225 88 S C 2.244 176.903 174.600 0.100 0.000 1.030 88 S CA 1.453 59.693 58.200 0.066 0.000 0.999 88 S CB -0.455 62.804 63.200 0.099 0.000 0.844 88 S HN 0.663 nan 8.310 nan 0.000 0.459 89 A N 1.385 124.249 122.820 0.073 0.000 1.877 89 A HA -0.176 4.118 4.320 -0.044 0.000 0.216 89 A C 2.099 179.756 177.584 0.122 0.000 1.186 89 A CA 1.439 53.554 52.037 0.131 0.000 0.620 89 A CB -0.693 18.254 19.000 -0.088 0.000 0.822 89 A HN 0.538 nan 8.150 nan 0.000 0.443 90 Q N -0.202 119.634 119.800 0.061 0.000 2.077 90 Q HA -0.158 4.156 4.340 -0.044 0.000 0.206 90 Q C 2.479 178.550 176.000 0.120 0.000 0.989 90 Q CA 1.922 57.774 55.803 0.080 0.000 0.853 90 Q CB -0.264 28.499 28.738 0.043 0.000 0.907 90 Q HN 0.663 nan 8.270 nan 0.000 0.418 91 S N 1.105 116.867 115.700 0.103 0.000 2.368 91 S HA -0.122 4.322 4.470 -0.044 0.000 0.224 91 S C 1.876 176.576 174.600 0.167 0.000 1.029 91 S CA 0.844 59.123 58.200 0.131 0.000 0.988 91 S CB -0.272 62.988 63.200 0.100 0.000 0.838 91 S HN 0.337 nan 8.310 nan 0.000 0.462 92 L N 1.362 122.659 121.223 0.124 0.000 2.046 92 L HA -0.055 4.258 4.340 -0.044 0.000 0.208 92 L C 1.942 178.843 176.870 0.052 0.000 1.077 92 L CA 1.366 56.244 54.840 0.062 0.000 0.747 92 L CB -0.255 41.824 42.059 0.034 0.000 0.896 92 L HN 0.279 nan 8.230 nan 0.000 0.432 93 L N -0.809 120.474 121.223 0.099 0.000 2.201 93 L HA -0.189 4.124 4.340 -0.044 0.000 0.212 93 L C 2.470 179.410 176.870 0.116 0.000 1.105 93 L CA 1.016 55.909 54.840 0.088 0.000 0.775 93 L CB -0.335 41.765 42.059 0.069 0.000 0.913 93 L HN 0.364 nan 8.230 nan 0.000 0.440 94 M N -0.894 118.819 119.600 0.188 0.000 2.557 94 M HA -0.042 4.411 4.480 -0.044 0.000 0.259 94 M C 2.008 178.489 176.300 0.302 0.000 1.086 94 M CA 1.207 56.671 55.300 0.273 0.000 1.096 94 M CB -0.340 32.450 32.600 0.316 0.000 1.424 94 M HN 0.313 nan 8.290 nan 0.000 0.488 95 G N 0.026 108.910 108.800 0.139 0.000 2.490 95 G HA2 -0.068 3.865 3.960 -0.044 0.000 0.211 95 G HA3 -0.068 3.865 3.960 -0.044 0.000 0.211 95 G C 1.262 176.057 174.900 -0.175 0.000 1.159 95 G CA -0.068 44.923 45.100 -0.181 0.000 0.819 95 G HN 0.274 nan 8.290 nan 0.000 0.539 96 L N -0.537 120.602 121.223 -0.140 0.000 2.046 96 L HA 0.175 4.488 4.340 -0.044 0.000 0.208 96 L C 0.157 176.757 176.870 -0.449 0.000 1.077 96 L CA 1.114 55.800 54.840 -0.256 0.000 0.747 96 L CB -0.229 41.736 42.059 -0.156 0.000 0.896 96 L HN 0.224 nan 8.230 nan 0.000 0.432 97 Y N 0.323 120.596 120.300 -0.046 0.000 2.705 97 Y HA 0.415 4.943 4.550 -0.037 0.000 0.355 97 Y C -2.241 173.638 175.900 -0.035 0.000 1.039 97 Y CA -2.951 55.118 58.100 -0.051 0.000 1.233 97 Y CB 0.267 38.682 38.460 -0.076 0.000 1.103 97 Y HN 0.099 nan 8.280 nan 0.000 0.624 98 P HA 0.246 nan 4.420 nan 0.000 0.276 98 P C -0.157 177.221 177.300 0.131 0.000 1.261 98 P CA -0.500 62.685 63.100 0.142 0.000 0.800 98 P CB 0.878 32.655 31.700 0.129 0.000 1.066 99 A N 0.353 123.270 122.820 0.160 0.000 2.603 99 A HA 0.329 4.623 4.320 -0.044 0.000 0.235 99 A C 1.484 179.131 177.584 0.106 0.000 1.035 99 A CA 1.230 53.351 52.037 0.140 0.000 0.755 99 A CB -1.746 17.329 19.000 0.125 0.000 0.954 99 A HN 0.924 nan 8.150 nan 0.000 0.511 100 G N 0.775 109.636 108.800 0.102 0.000 2.254 100 G HA2 -0.232 3.701 3.960 -0.044 0.000 0.225 100 G HA3 -0.232 3.701 3.960 -0.044 0.000 0.225 100 G C 1.016 175.991 174.900 0.125 0.000 1.003 100 G CA 1.007 46.165 45.100 0.096 0.000 0.622 100 G HN 2.135 nan 8.290 nan 0.000 0.507 101 T N -0.648 113.982 114.554 0.128 0.000 3.023 101 T HA 0.542 4.866 4.350 -0.044 0.000 0.253 101 T C 1.542 176.383 174.700 0.235 0.000 1.038 101 T CA 1.279 63.497 62.100 0.195 0.000 0.962 101 T CB 0.584 69.513 68.868 0.101 0.000 1.018 101 T HN 1.389 nan 8.240 nan 0.000 0.521 102 G N 2.525 111.392 108.800 0.111 0.000 2.684 102 G HA2 0.497 4.430 3.960 -0.044 0.000 0.255 102 G HA3 0.497 4.430 3.960 -0.044 0.000 0.255 102 G C -2.684 172.252 174.900 0.061 0.000 1.219 102 G CA -1.223 43.901 45.100 0.039 0.000 0.901 102 G HN 0.228 nan 8.290 nan 0.000 0.548 103 P HA 0.293 nan 4.420 nan 0.000 0.272 103 P C -0.429 176.884 177.300 0.021 0.000 1.230 103 P CA -0.158 62.953 63.100 0.019 0.000 0.788 103 P CB 0.722 32.429 31.700 0.013 0.000 0.949 104 L N 1.676 122.902 121.223 0.005 0.000 2.333 104 L HA 0.639 4.953 4.340 -0.044 0.000 0.269 104 L C 0.368 177.240 176.870 0.003 0.000 1.010 104 L CA -0.975 53.868 54.840 0.005 0.000 0.818 104 L CB 1.365 43.420 42.059 -0.008 0.000 1.306 104 L HN 0.326 nan 8.230 nan 0.000 0.430 105 I N -2.012 118.562 120.570 0.007 0.000 3.108 105 I HA 0.893 5.036 4.170 -0.044 0.000 0.312 105 I C 0.827 176.946 176.117 0.004 0.000 1.095 105 I CA -0.507 60.797 61.300 0.006 0.000 1.000 105 I CB 1.670 39.676 38.000 0.010 0.000 1.229 105 I HN 0.714 nan 8.210 nan 0.000 0.454 106 G N 1.815 110.617 108.800 0.002 0.000 2.672 106 G HA2 -0.378 3.556 3.960 -0.044 0.000 0.324 106 G HA3 -0.378 3.556 3.960 -0.044 0.000 0.324 106 G C 0.223 175.123 174.900 -0.000 0.000 1.286 106 G CA 0.849 45.950 45.100 0.002 0.000 1.004 106 G HN 1.379 nan 8.290 nan 0.000 0.548 107 D N 0.777 121.178 120.400 0.001 0.000 2.943 107 D HA 0.627 5.241 4.640 -0.044 0.000 0.249 107 D C 1.669 177.969 176.300 0.001 0.000 1.231 107 D CA 1.039 55.039 54.000 -0.000 0.000 0.979 107 D CB -0.790 40.011 40.800 0.001 0.000 1.053 107 D HN 2.380 nan 8.370 nan 0.000 0.504 108 G N 1.196 109.995 108.800 -0.002 0.000 2.295 108 G HA2 -0.168 3.766 3.960 -0.044 0.000 0.287 108 G HA3 -0.168 3.766 3.960 -0.044 0.000 0.287 108 G C -0.274 174.630 174.900 0.008 0.000 1.055 108 G CA 0.083 45.183 45.100 -0.000 0.000 0.922 108 G HN 0.607 nan 8.290 nan 0.000 0.503 109 D N 0.152 120.558 120.400 0.010 0.000 2.163 109 D HA 0.476 5.090 4.640 -0.044 0.000 0.248 109 D C -2.267 174.045 176.300 0.021 0.000 1.035 109 D CA -1.469 52.540 54.000 0.015 0.000 0.872 109 D CB 1.679 42.487 40.800 0.014 0.000 1.183 109 D HN 0.043 nan 8.370 nan 0.000 0.445 110 P HA 0.108 nan 4.420 nan 0.000 0.271 110 P C 0.032 177.356 177.300 0.040 0.000 1.216 110 P CA -0.139 62.985 63.100 0.039 0.000 0.776 110 P CB 0.838 32.567 31.700 0.048 0.000 0.881 111 A N 3.926 126.773 122.820 0.044 0.000 1.968 111 A HA 0.024 4.318 4.320 -0.044 0.000 0.217 111 A C 0.846 178.466 177.584 0.061 0.000 1.169 111 A CA 1.362 53.427 52.037 0.046 0.000 0.638 111 A CB -0.591 18.435 19.000 0.045 0.000 0.812 111 A HN 0.546 nan 8.150 nan 0.000 0.446 112 I N -1.311 119.308 120.570 0.083 0.000 2.686 112 I HA 0.205 4.349 4.170 -0.044 0.000 0.295 112 I C -0.201 175.974 176.117 0.095 0.000 1.114 112 I CA -0.929 60.433 61.300 0.102 0.000 1.038 112 I CB 2.116 40.227 38.000 0.185 0.000 1.238 112 I HN 0.059 nan 8.210 nan 0.000 0.420 113 K N 4.592 125.032 120.400 0.067 0.000 2.543 113 K HA -0.121 4.173 4.320 -0.044 0.000 0.279 113 K C -0.238 176.407 176.600 0.076 0.000 1.001 113 K CA 0.895 57.214 56.287 0.053 0.000 1.088 113 K CB 0.179 32.695 32.500 0.026 0.000 0.863 113 K HN 0.687 nan 8.250 nan 0.000 0.488 114 D N 2.781 123.221 120.400 0.067 0.000 3.076 114 D HA -0.201 4.413 4.640 -0.044 0.000 0.218 114 D C -0.568 175.797 176.300 0.108 0.000 1.156 114 D CA 1.234 55.281 54.000 0.077 0.000 0.921 114 D CB -0.831 40.010 40.800 0.067 0.000 1.113 114 D HN 0.870 nan 8.370 nan 0.000 0.418 115 R N -1.633 118.935 120.500 0.112 0.000 3.333 115 R HA -0.242 4.072 4.340 -0.044 0.000 0.256 115 R C 0.297 176.682 176.300 0.141 0.000 1.010 115 R CA 0.717 56.885 56.100 0.113 0.000 0.680 115 R CB -2.166 28.190 30.300 0.093 0.000 1.102 115 R HN 0.369 nan 8.270 nan 0.000 0.440 116 F N 1.295 121.269 119.950 0.040 0.000 2.545 116 F HA 0.099 4.598 4.527 -0.047 0.000 0.348 116 F C 0.690 176.514 175.800 0.041 0.000 1.163 116 F CA 0.133 58.156 58.000 0.038 0.000 1.331 116 F CB 0.653 39.664 39.000 0.018 0.000 1.138 116 F HN 0.138 nan 8.300 nan 0.000 0.602 117 Q N 7.220 126.347 119.800 -1.122 0.000 2.394 117 Q HA 0.469 4.783 4.340 -0.044 0.000 0.259 117 Q C -2.842 172.338 176.000 -1.366 0.000 1.021 117 Q CA -2.526 52.751 55.803 -0.877 0.000 0.805 117 Q CB 1.366 29.852 28.738 -0.420 0.000 1.226 117 Q HN 0.275 nan 8.270 nan 0.000 0.476 118 P HA 0.260 nan 4.420 nan 0.000 0.276 118 P C -0.874 176.230 177.300 -0.328 0.000 1.235 118 P CA 0.127 63.031 63.100 -0.326 0.000 0.772 118 P CB 0.699 32.421 31.700 0.037 0.000 0.871 119 I N 4.883 125.285 120.570 -0.280 0.000 2.478 119 I HA 0.304 4.447 4.170 -0.044 0.000 0.287 119 I C -2.132 173.888 176.117 -0.162 0.000 1.042 119 I CA -2.511 58.564 61.300 -0.376 0.000 1.067 119 I CB 2.329 39.962 38.000 -0.612 0.000 1.233 119 I HN 0.177 nan 8.210 nan 0.000 0.431 120 P HA 0.329 nan 4.420 nan 0.000 0.271 120 P C -0.853 176.377 177.300 -0.117 0.000 1.216 120 P CA 0.073 63.139 63.100 -0.057 0.000 0.776 120 P CB 1.201 32.900 31.700 -0.001 0.000 0.881 121 I N 3.203 123.701 120.570 -0.119 0.000 2.418 121 I HA 0.285 4.429 4.170 -0.044 0.000 0.287 121 I C 0.423 176.441 176.117 -0.164 0.000 1.008 121 I CA -0.799 60.388 61.300 -0.188 0.000 1.104 121 I CB 1.617 39.522 38.000 -0.158 0.000 1.264 121 I HN 0.090 nan 8.210 nan 0.000 0.438 122 M N 4.453 123.918 119.600 -0.225 0.000 2.314 122 M HA 0.382 4.836 4.480 -0.044 0.000 0.342 122 M C 0.152 176.388 176.300 -0.107 0.000 1.171 122 M CA -0.442 54.782 55.300 -0.127 0.000 1.098 122 M CB 1.389 33.932 32.600 -0.094 0.000 1.559 122 M HN 0.591 nan 8.290 nan 0.000 0.459 123 T N 0.617 115.149 114.554 -0.037 0.000 2.829 123 T HA 0.723 5.046 4.350 -0.044 0.000 0.280 123 T C 0.033 174.779 174.700 0.077 0.000 0.999 123 T CA -0.907 61.191 62.100 -0.003 0.000 0.983 123 T CB 1.101 69.948 68.868 -0.035 0.000 0.968 123 T HN 0.515 nan 8.240 nan 0.000 0.446 124 L N 2.776 124.055 121.223 0.094 0.000 2.476 124 L HA 0.333 4.646 4.340 -0.044 0.000 0.264 124 L C 1.474 178.437 176.870 0.155 0.000 1.224 124 L CA -0.668 54.237 54.840 0.108 0.000 0.821 124 L CB 0.389 42.503 42.059 0.092 0.000 1.101 124 L HN 1.004 nan 8.230 nan 0.000 0.488 125 S N 0.551 116.284 115.700 0.055 0.000 2.600 125 S HA 0.237 4.681 4.470 -0.044 0.000 0.265 125 S C 0.996 175.527 174.600 -0.116 0.000 1.325 125 S CA -0.198 57.958 58.200 -0.073 0.000 1.002 125 S CB 1.372 64.520 63.200 -0.086 0.000 0.921 125 S HN 0.681 nan 8.310 nan 0.000 0.554 126 A N 0.871 123.491 122.820 -0.335 0.000 2.070 126 A HA -0.030 4.264 4.320 -0.044 0.000 0.220 126 A C 1.524 179.051 177.584 -0.095 0.000 1.159 126 A CA 1.414 53.345 52.037 -0.176 0.000 0.656 126 A CB -0.731 18.129 19.000 -0.233 0.000 0.800 126 A HN 0.857 nan 8.150 nan 0.000 0.453 127 D N -0.388 119.947 120.400 -0.109 0.000 2.347 127 D HA 0.057 4.670 4.640 -0.044 0.000 0.213 127 D C 0.827 177.066 176.300 -0.101 0.000 0.985 127 D CA 0.434 54.376 54.000 -0.096 0.000 0.879 127 D CB -0.110 40.636 40.800 -0.090 0.000 0.919 127 D HN 0.296 nan 8.370 nan 0.000 0.526 128 S N 0.320 115.977 115.700 -0.072 0.000 2.562 128 S HA 0.079 4.522 4.470 -0.044 0.000 0.281 128 S C 1.097 175.641 174.600 -0.094 0.000 1.333 128 S CA -0.229 57.934 58.200 -0.062 0.000 1.052 128 S CB 0.689 63.883 63.200 -0.010 0.000 0.884 128 S HN 0.063 nan 8.310 nan 0.000 0.506 129 R N 2.972 123.393 120.500 -0.132 0.000 2.393 129 R HA 0.141 4.454 4.340 -0.044 0.000 0.244 129 R C 1.424 177.735 176.300 0.018 0.000 0.920 129 R CA -0.186 55.811 56.100 -0.172 0.000 1.076 129 R CB -0.139 29.895 30.300 -0.443 0.000 1.119 129 R HN 0.570 nan 8.270 nan 0.000 0.524 130 L N 0.779 122.005 121.223 0.005 0.000 2.005 130 L HA -0.077 4.237 4.340 -0.044 0.000 0.207 130 L C 1.735 178.615 176.870 0.017 0.000 1.072 130 L CA 1.974 56.816 54.840 0.004 0.000 0.744 130 L CB 0.012 42.069 42.059 -0.003 0.000 0.895 130 L HN 0.085 nan 8.230 nan 0.000 0.433 131 I N -1.833 118.769 120.570 0.053 0.000 3.039 131 I HA 0.021 4.164 4.170 -0.044 0.000 0.270 131 I C 0.301 176.492 176.117 0.123 0.000 1.150 131 I CA 0.138 61.488 61.300 0.083 0.000 1.448 131 I CB 0.225 38.299 38.000 0.123 0.000 1.197 131 I HN 0.324 nan 8.210 nan 0.000 0.450 132 Q N 0.351 120.215 119.800 0.107 0.000 2.304 132 Q HA 0.356 4.670 4.340 -0.044 0.000 0.270 132 Q C -1.207 174.843 176.000 0.083 0.000 1.035 132 Q CA -0.705 55.114 55.803 0.026 0.000 0.781 132 Q CB 1.639 30.230 28.738 -0.244 0.000 1.261 132 Q HN -0.093 nan 8.270 nan 0.000 0.444 133 F N 3.796 123.691 119.950 -0.092 0.000 2.578 133 F HA 0.243 4.743 4.527 -0.044 0.000 0.376 133 F C -1.805 173.984 175.800 -0.018 0.000 1.085 133 F CA -1.432 56.545 58.000 -0.039 0.000 1.260 133 F CB 0.458 39.457 39.000 -0.001 0.000 1.095 133 F HN 0.529 nan 8.300 nan 0.000 0.573 134 P HA -0.121 nan 4.420 nan 0.000 0.265 134 P C 0.401 177.810 177.300 0.181 0.000 1.187 134 P CA 0.441 63.569 63.100 0.047 0.000 0.766 134 P CB 0.288 31.960 31.700 -0.045 0.000 0.820 135 Y N 2.707 123.064 120.300 0.094 0.000 2.165 135 Y HA -0.335 4.188 4.550 -0.045 0.000 0.286 135 Y C 2.580 178.588 175.900 0.181 0.000 1.155 135 Y CA 2.673 60.880 58.100 0.177 0.000 1.164 135 Y CB -0.381 38.153 38.460 0.124 0.000 0.978 135 Y HN 0.465 nan 8.280 nan 0.000 0.513 136 E N 0.081 120.375 120.200 0.158 0.000 2.150 136 E HA -0.216 4.108 4.350 -0.044 0.000 0.193 136 E C 1.806 178.416 176.600 0.017 0.000 0.985 136 E CA 1.556 57.991 56.400 0.058 0.000 0.814 136 E CB -0.661 29.083 29.700 0.073 0.000 0.752 136 E HN 0.780 nan 8.360 nan 0.000 0.466 137 Q N -1.725 118.117 119.800 0.070 0.000 2.187 137 Q HA -0.017 4.297 4.340 -0.044 0.000 0.199 137 Q C 2.172 178.335 176.000 0.271 0.000 0.957 137 Q CA 1.142 57.020 55.803 0.124 0.000 0.857 137 Q CB -0.205 28.543 28.738 0.017 0.000 0.929 137 Q HN 0.728 nan 8.270 nan 0.000 0.453 138 Y N 1.658 122.041 120.300 0.139 0.000 2.114 138 Y HA -0.210 4.314 4.550 -0.043 0.000 0.284 138 Y C 1.741 177.516 175.900 -0.210 0.000 1.143 138 Y CA 1.371 59.470 58.100 -0.002 0.000 1.135 138 Y CB -0.398 38.029 38.460 -0.055 0.000 0.980 138 Y HN -0.013 nan 8.280 nan 0.000 0.499 139 L N -0.111 120.801 121.223 -0.518 0.000 2.083 139 L HA -0.218 4.096 4.340 -0.044 0.000 0.209 139 L C 2.810 179.427 176.870 -0.420 0.000 1.083 139 L CA 1.150 55.624 54.840 -0.611 0.000 0.752 139 L CB -1.145 40.653 42.059 -0.436 0.000 0.899 139 L HN 0.366 nan 8.230 nan 0.000 0.433 140 A N -0.079 122.604 122.820 -0.229 0.000 1.892 140 A HA -0.189 4.105 4.320 -0.044 0.000 0.218 140 A C 2.344 179.814 177.584 -0.190 0.000 1.188 140 A CA 2.072 54.014 52.037 -0.158 0.000 0.631 140 A CB -0.915 18.052 19.000 -0.055 0.000 0.822 140 A HN 0.205 nan 8.150 nan 0.000 0.447 141 V N 0.153 119.974 119.914 -0.156 0.000 2.343 141 V HA -0.267 3.827 4.120 -0.044 0.000 0.247 141 V C 2.577 178.491 176.094 -0.301 0.000 1.051 141 V CA 1.978 64.211 62.300 -0.111 0.000 1.036 141 V CB -0.757 30.988 31.823 -0.131 0.000 0.654 141 V HN 0.572 nan 8.190 nan 0.000 0.451 142 L N -0.570 120.282 121.223 -0.617 0.000 2.017 142 L HA -0.203 4.111 4.340 -0.044 0.000 0.208 142 L C 2.608 178.835 176.870 -1.072 0.000 1.073 142 L CA 1.763 55.999 54.840 -1.006 0.000 0.745 142 L CB -0.698 40.486 42.059 -1.459 0.000 0.894 142 L HN 0.283 nan 8.230 nan 0.000 0.432 143 K N 0.112 120.032 120.400 -0.800 0.000 2.097 143 K HA -0.229 4.065 4.320 -0.044 0.000 0.206 143 K C 2.192 178.596 176.600 -0.326 0.000 1.049 143 K CA 1.382 57.409 56.287 -0.433 0.000 0.933 143 K CB -0.083 32.294 32.500 -0.205 0.000 0.717 143 K HN 0.201 nan 8.250 nan 0.000 0.442 144 K N -0.229 119.952 120.400 -0.364 0.000 2.044 144 K HA -0.104 4.190 4.320 -0.044 0.000 0.204 144 K C 1.440 177.711 176.600 -0.547 0.000 1.049 144 K CA 1.327 57.336 56.287 -0.464 0.000 0.945 144 K CB 0.129 32.272 32.500 -0.595 0.000 0.724 144 K HN 0.100 nan 8.250 nan 0.000 0.440 145 Y N -1.200 118.943 120.300 -0.262 0.000 2.498 145 Y HA 0.088 4.611 4.550 -0.044 0.000 0.259 145 Y C 1.658 177.405 175.900 -0.256 0.000 1.086 145 Y CA -0.106 57.858 58.100 -0.226 0.000 1.287 145 Y CB 0.868 39.186 38.460 -0.236 0.000 1.146 145 Y HN -0.159 nan 8.280 nan 0.000 0.523 146 V N -2.204 117.546 119.914 -0.275 0.000 2.743 146 V HA -0.094 4.000 4.120 -0.044 0.000 0.237 146 V C 1.514 177.410 176.094 -0.330 0.000 1.113 146 V CA 0.655 62.738 62.300 -0.361 0.000 1.141 146 V CB -0.546 30.884 31.823 -0.655 0.000 0.873 146 V HN 0.110 nan 8.190 nan 0.000 0.486 147 Y N 1.545 121.508 120.300 -0.562 0.000 2.333 147 Y HA -0.062 4.462 4.550 -0.045 0.000 0.290 147 Y C 2.154 177.992 175.900 -0.103 0.000 1.144 147 Y CA 0.751 58.511 58.100 -0.567 0.000 1.228 147 Y CB -0.645 37.582 38.460 -0.390 0.000 0.985 147 Y HN 0.357 nan 8.280 nan 0.000 0.542 148 N N -0.112 118.635 118.700 0.077 0.000 2.280 148 N HA 0.007 4.720 4.740 -0.044 0.000 0.192 148 N C 0.351 175.927 175.510 0.109 0.000 1.109 148 N CA 0.352 53.460 53.050 0.097 0.000 0.855 148 N CB 0.077 38.584 38.487 0.033 0.000 0.974 148 N HN 0.183 nan 8.380 nan 0.000 0.482 149 S N 0.952 116.730 115.700 0.131 0.000 2.572 149 S HA 0.215 4.658 4.470 -0.044 0.000 0.279 149 S C -1.594 173.131 174.600 0.208 0.000 1.341 149 S CA -0.874 57.417 58.200 0.151 0.000 1.043 149 S CB 1.655 64.944 63.200 0.147 0.000 0.887 149 S HN -0.134 nan 8.310 nan 0.000 0.516 150 P HA -0.097 nan 4.420 nan 0.000 0.215 150 P C 1.082 178.500 177.300 0.197 0.000 1.153 150 P CA 1.307 64.498 63.100 0.151 0.000 0.853 150 P CB -0.003 31.764 31.700 0.112 0.000 0.788 151 E N -1.373 118.974 120.200 0.245 0.000 2.058 151 E HA -0.190 4.134 4.350 -0.044 0.000 0.194 151 E C 1.890 178.755 176.600 0.443 0.000 0.997 151 E CA 1.057 57.654 56.400 0.329 0.000 0.801 151 E CB -0.959 28.950 29.700 0.349 0.000 0.746 151 E HN 0.358 nan 8.360 nan 0.000 0.450 152 W N 1.427 122.895 121.300 0.281 0.000 2.409 152 W HA -0.147 4.486 4.660 -0.045 0.000 0.299 152 W C 1.804 178.435 176.519 0.186 0.000 1.203 152 W CA 1.434 58.965 57.345 0.311 0.000 1.298 152 W CB -0.122 29.502 29.460 0.273 0.000 1.127 152 W HN 0.183 nan 8.180 nan 0.000 0.528 153 Q N -0.054 119.958 119.800 0.354 0.000 2.061 153 Q HA -0.236 4.077 4.340 -0.044 0.000 0.204 153 Q C 1.822 177.872 176.000 0.083 0.000 0.984 153 Q CA 1.735 57.658 55.803 0.200 0.000 0.846 153 Q CB -0.439 28.397 28.738 0.164 0.000 0.902 153 Q HN 0.182 nan 8.270 nan 0.000 0.421 154 N N 0.656 119.401 118.700 0.075 0.000 2.084 154 N HA -0.155 4.559 4.740 -0.044 0.000 0.190 154 N C 1.543 176.997 175.510 -0.093 0.000 1.030 154 N CA 1.151 54.203 53.050 0.003 0.000 0.849 154 N CB -0.184 38.321 38.487 0.030 0.000 1.012 154 N HN 0.018 nan 8.380 nan 0.000 0.423 155 K N 0.543 120.845 120.400 -0.164 0.000 2.097 155 K HA 0.042 4.336 4.320 -0.044 0.000 0.205 155 K C 1.771 178.190 176.600 -0.302 0.000 1.050 155 K CA 1.320 57.372 56.287 -0.392 0.000 0.938 155 K CB -0.776 31.225 32.500 -0.832 0.000 0.718 155 K HN 0.072 nan 8.250 nan 0.000 0.442 156 T N 0.484 114.915 114.554 -0.206 0.000 2.720 156 T HA -0.184 4.140 4.350 -0.044 0.000 0.268 156 T C 2.110 176.735 174.700 -0.125 0.000 1.037 156 T CA 2.502 64.553 62.100 -0.082 0.000 1.144 156 T CB -0.381 68.509 68.868 0.037 0.000 0.864 156 T HN 0.505 nan 8.240 nan 0.000 0.444 157 K N 1.595 121.925 120.400 -0.117 0.000 2.097 157 K HA -0.116 4.177 4.320 -0.044 0.000 0.206 157 K C 1.969 178.446 176.600 -0.204 0.000 1.049 157 K CA 1.772 57.973 56.287 -0.143 0.000 0.933 157 K CB -0.842 31.606 32.500 -0.088 0.000 0.717 157 K HN 0.646 nan 8.250 nan 0.000 0.442 158 E N -0.395 119.683 120.200 -0.204 0.000 2.106 158 E HA -0.003 4.321 4.350 -0.044 0.000 0.192 158 E C 2.317 178.758 176.600 -0.265 0.000 0.984 158 E CA 0.902 57.174 56.400 -0.212 0.000 0.806 158 E CB -0.056 29.520 29.700 -0.207 0.000 0.750 158 E HN 0.600 nan 8.360 nan 0.000 0.458 159 A N 0.985 123.624 122.820 -0.301 0.000 2.081 159 A HA 0.259 4.553 4.320 -0.044 0.000 0.214 159 A C 2.260 179.344 177.584 -0.833 0.000 1.158 159 A CA 0.780 52.617 52.037 -0.334 0.000 0.724 159 A CB -0.127 18.845 19.000 -0.047 0.000 0.826 159 A HN 0.236 nan 8.150 nan 0.000 0.463 160 A N 1.123 123.337 122.820 -1.009 0.000 1.948 160 A HA -0.082 4.212 4.320 -0.044 0.000 0.220 160 A C 0.006 176.976 177.584 -1.024 0.000 1.177 160 A CA 1.919 53.041 52.037 -1.525 0.000 0.636 160 A CB -1.626 16.953 19.000 -0.702 0.000 0.815 160 A HN 0.435 nan 8.150 nan 0.000 0.449 161 P HA -0.077 nan 4.420 nan 0.000 0.228 161 P C 0.684 177.685 177.300 -0.498 0.000 1.151 161 P CA 0.943 63.778 63.100 -0.442 0.000 0.770 161 P CB -0.050 31.454 31.700 -0.326 0.000 0.786 162 N N -2.056 116.202 118.700 -0.737 0.000 2.325 162 N HA 0.064 4.778 4.740 -0.044 0.000 0.182 162 N C 1.204 176.264 175.510 -0.750 0.000 1.088 162 N CA 0.319 52.767 53.050 -1.002 0.000 0.879 162 N CB -0.247 37.147 38.487 -1.821 0.000 0.983 162 N HN 0.069 nan 8.380 nan 0.000 0.471 163 F N 2.212 121.893 119.950 -0.448 0.000 2.095 163 F HA -0.058 4.442 4.527 -0.045 0.000 0.298 163 F C 2.558 178.314 175.800 -0.073 0.000 1.104 163 F CA 0.361 58.274 58.000 -0.145 0.000 1.232 163 F CB -1.326 37.640 39.000 -0.057 0.000 0.987 163 F HN -0.011 nan 8.300 nan 0.000 0.475 164 A N 0.403 123.271 122.820 0.081 0.000 1.892 164 A HA -0.284 4.010 4.320 -0.044 0.000 0.218 164 A C 2.369 179.978 177.584 0.043 0.000 1.188 164 A CA 2.406 54.472 52.037 0.048 0.000 0.631 164 A CB -0.918 18.080 19.000 -0.003 0.000 0.822 164 A HN 0.455 nan 8.150 nan 0.000 0.447 165 K N -1.887 118.497 120.400 -0.027 0.000 2.025 165 K HA -0.188 4.106 4.320 -0.044 0.000 0.207 165 K C 1.838 178.542 176.600 0.174 0.000 1.049 165 K CA 1.512 57.808 56.287 0.014 0.000 0.933 165 K CB -0.394 32.062 32.500 -0.073 0.000 0.714 165 K HN 0.523 nan 8.250 nan 0.000 0.438 166 W N 2.158 123.505 121.300 0.079 0.000 2.338 166 W HA -0.135 4.500 4.660 -0.042 0.000 0.304 166 W C 2.416 178.968 176.519 0.055 0.000 1.212 166 W CA 1.144 58.533 57.345 0.074 0.000 1.264 166 W CB -1.059 28.462 29.460 0.102 0.000 1.142 166 W HN 0.434 nan 8.180 nan 0.000 0.512 167 Q N 0.291 120.254 119.800 0.272 0.000 2.084 167 Q HA -0.271 4.042 4.340 -0.044 0.000 0.202 167 Q C 2.270 178.339 176.000 0.115 0.000 0.978 167 Q CA 2.085 57.983 55.803 0.158 0.000 0.844 167 Q CB -0.238 28.570 28.738 0.117 0.000 0.898 167 Q HN 0.151 nan 8.270 nan 0.000 0.426 168 Q N 0.386 120.251 119.800 0.107 0.000 2.119 168 Q HA -0.098 4.215 4.340 -0.044 0.000 0.201 168 Q C 1.717 177.763 176.000 0.077 0.000 0.972 168 Q CA 1.554 57.402 55.803 0.075 0.000 0.847 168 Q CB -0.110 28.663 28.738 0.059 0.000 0.903 168 Q HN 0.554 nan 8.270 nan 0.000 0.433 169 I N -0.568 120.069 120.570 0.111 0.000 2.163 169 I HA -0.236 3.908 4.170 -0.044 0.000 0.240 169 I C 1.824 177.982 176.117 0.069 0.000 1.081 169 I CA 1.013 62.372 61.300 0.098 0.000 1.353 169 I CB -0.128 37.960 38.000 0.146 0.000 1.054 169 I HN 0.208 nan 8.210 nan 0.000 0.407 170 L N -0.391 120.882 121.223 0.084 0.000 2.307 170 L HA 0.168 4.481 4.340 -0.044 0.000 0.211 170 L C 1.938 178.829 176.870 0.035 0.000 1.099 170 L CA 0.825 55.696 54.840 0.050 0.000 0.816 170 L CB -0.436 41.659 42.059 0.060 0.000 0.952 170 L HN 0.529 nan 8.230 nan 0.000 0.455 171 G N -0.113 108.715 108.800 0.047 0.000 2.498 171 G HA2 -0.313 3.621 3.960 -0.044 0.000 0.229 171 G HA3 -0.313 3.621 3.960 -0.044 0.000 0.229 171 G C 0.268 175.192 174.900 0.040 0.000 1.156 171 G CA 0.215 45.336 45.100 0.035 0.000 0.680 171 G HN 0.428 nan 8.290 nan 0.000 0.512 172 N N 1.233 119.960 118.700 0.044 0.000 2.407 172 N HA 0.349 5.063 4.740 -0.044 0.000 0.250 172 N C 0.592 176.129 175.510 0.045 0.000 1.236 172 N CA 0.180 53.256 53.050 0.044 0.000 0.879 172 N CB 0.313 38.829 38.487 0.048 0.000 1.088 172 N HN 0.636 nan 8.380 nan 0.000 0.450 173 R N 2.413 122.934 120.500 0.034 0.000 2.538 173 R HA 0.040 4.354 4.340 -0.044 0.000 0.282 173 R C -0.828 175.476 176.300 0.006 0.000 1.009 173 R CA 0.306 56.420 56.100 0.024 0.000 1.063 173 R CB 0.109 30.418 30.300 0.016 0.000 0.945 173 R HN 0.495 nan 8.270 nan 0.000 0.414 174 I N 5.068 125.635 120.570 -0.005 0.000 2.493 174 I HA 0.064 4.208 4.170 -0.044 0.000 0.279 174 I C 0.353 176.347 176.117 -0.204 0.000 1.045 174 I CA -0.125 61.118 61.300 -0.095 0.000 1.106 174 I CB 1.364 39.381 38.000 0.028 0.000 1.216 174 I HN 0.759 nan 8.210 nan 0.000 0.459 175 S N 2.616 118.147 115.700 -0.282 0.000 2.780 175 S HA 0.632 5.076 4.470 -0.044 0.000 0.248 175 S C 0.399 174.839 174.600 -0.267 0.000 1.036 175 S CA -0.026 58.060 58.200 -0.189 0.000 1.061 175 S CB 1.192 64.368 63.200 -0.041 0.000 1.037 175 S HN 0.757 nan 8.310 nan 0.000 0.584 176 G N 0.367 108.819 108.800 -0.580 0.000 2.441 176 G HA2 0.425 4.358 3.960 -0.044 0.000 0.294 176 G HA3 0.425 4.358 3.960 -0.044 0.000 0.294 176 G C -0.105 174.598 174.900 -0.329 0.000 1.393 176 G CA -0.699 44.198 45.100 -0.337 0.000 0.796 176 G HN 0.134 nan 8.290 nan 0.000 0.494 177 L N 0.694 121.897 121.223 -0.033 0.000 2.141 177 L HA -0.084 4.230 4.340 -0.044 0.000 0.209 177 L C 2.937 179.891 176.870 0.141 0.000 1.094 177 L CA 1.651 56.508 54.840 0.028 0.000 0.763 177 L CB -0.383 41.578 42.059 -0.162 0.000 0.908 177 L HN 0.740 nan 8.230 nan 0.000 0.437 178 N N -0.381 118.406 118.700 0.146 0.000 2.149 178 N HA -0.245 4.468 4.740 -0.044 0.000 0.188 178 N C 1.202 176.771 175.510 0.098 0.000 1.019 178 N CA 1.871 55.013 53.050 0.154 0.000 0.857 178 N CB -0.678 37.814 38.487 0.009 0.000 0.997 178 N HN 0.278 nan 8.380 nan 0.000 0.426 179 D N 0.285 120.682 120.400 -0.005 0.000 2.183 179 D HA 0.001 4.614 4.640 -0.044 0.000 0.203 179 D C 2.104 178.402 176.300 -0.003 0.000 0.969 179 D CA 0.461 54.450 54.000 -0.019 0.000 0.842 179 D CB -0.101 40.639 40.800 -0.100 0.000 0.957 179 D HN 0.142 nan 8.370 nan 0.000 0.484 180 V N 1.244 121.148 119.914 -0.017 0.000 2.358 180 V HA -0.194 3.900 4.120 -0.044 0.000 0.246 180 V C 2.490 178.615 176.094 0.052 0.000 1.047 180 V CA 1.031 63.344 62.300 0.022 0.000 1.035 180 V CB -0.312 31.562 31.823 0.084 0.000 0.658 180 V HN 0.176 nan 8.190 nan 0.000 0.452 181 I N -0.038 120.600 120.570 0.113 0.000 2.286 181 I HA -0.235 3.909 4.170 -0.044 0.000 0.248 181 I C 2.518 178.712 176.117 0.128 0.000 1.115 181 I CA 1.734 63.126 61.300 0.153 0.000 1.392 181 I CB -0.625 37.526 38.000 0.251 0.000 1.065 181 I HN 0.324 nan 8.210 nan 0.000 0.418 182 T N 0.731 115.357 114.554 0.120 0.000 2.674 182 T HA -0.157 4.166 4.350 -0.044 0.000 0.265 182 T C 1.973 176.717 174.700 0.074 0.000 1.039 182 T CA 1.932 64.095 62.100 0.106 0.000 1.150 182 T CB -0.447 68.481 68.868 0.100 0.000 0.864 182 T HN 0.373 nan 8.240 nan 0.000 0.427 183 V N 0.461 120.406 119.914 0.051 0.000 2.667 183 V HA 0.141 4.234 4.120 -0.044 0.000 0.252 183 V C 2.605 178.715 176.094 0.028 0.000 1.065 183 V CA 1.603 63.927 62.300 0.040 0.000 1.083 183 V CB -1.637 30.193 31.823 0.013 0.000 0.692 183 V HN 0.452 nan 8.190 nan 0.000 0.468 184 G N 0.630 109.440 108.800 0.016 0.000 2.440 184 G HA2 -0.364 3.570 3.960 -0.044 0.000 0.218 184 G HA3 -0.364 3.570 3.960 -0.044 0.000 0.218 184 G C 1.256 176.176 174.900 0.033 0.000 1.154 184 G CA 1.244 46.351 45.100 0.012 0.000 0.767 184 G HN 0.613 nan 8.290 nan 0.000 0.552 185 D N -0.132 120.296 120.400 0.047 0.000 2.144 185 D HA -0.100 4.514 4.640 -0.044 0.000 0.199 185 D C 2.588 178.892 176.300 0.006 0.000 0.984 185 D CA 0.978 55.001 54.000 0.038 0.000 0.834 185 D CB -0.085 40.743 40.800 0.047 0.000 0.955 185 D HN 0.172 nan 8.370 nan 0.000 0.465 186 V N 0.428 120.355 119.914 0.022 0.000 2.343 186 V HA -0.196 3.898 4.120 -0.044 0.000 0.247 186 V C 2.596 178.736 176.094 0.077 0.000 1.051 186 V CA 1.216 63.541 62.300 0.041 0.000 1.036 186 V CB -0.498 31.432 31.823 0.179 0.000 0.654 186 V HN 0.316 nan 8.190 nan 0.000 0.451 187 L N -0.831 120.439 121.223 0.078 0.000 2.156 187 L HA -0.100 4.214 4.340 -0.044 0.000 0.208 187 L C 2.350 179.244 176.870 0.040 0.000 1.095 187 L CA 1.325 56.207 54.840 0.069 0.000 0.770 187 L CB -0.445 41.638 42.059 0.040 0.000 0.914 187 L HN 0.256 nan 8.230 nan 0.000 0.439 188 I N -0.727 119.867 120.570 0.039 0.000 2.163 188 I HA -0.278 3.866 4.170 -0.044 0.000 0.243 188 I C 2.370 178.530 176.117 0.071 0.000 1.085 188 I CA 1.210 62.548 61.300 0.063 0.000 1.347 188 I CB -0.191 37.858 38.000 0.082 0.000 1.044 188 I HN 0.019 nan 8.210 nan 0.000 0.408 189 V N 0.702 120.615 119.914 -0.002 0.000 2.379 189 V HA -0.202 3.891 4.120 -0.044 0.000 0.245 189 V C 2.658 178.724 176.094 -0.047 0.000 1.044 189 V CA 1.669 63.906 62.300 -0.106 0.000 1.036 189 V CB -0.958 30.591 31.823 -0.456 0.000 0.664 189 V HN 0.465 nan 8.190 nan 0.000 0.453 190 A N -0.444 122.371 122.820 -0.009 0.000 1.883 190 A HA -0.342 3.952 4.320 -0.044 0.000 0.217 190 A C 2.275 179.853 177.584 -0.010 0.000 1.186 190 A CA 2.353 54.343 52.037 -0.077 0.000 0.624 190 A CB -0.616 18.155 19.000 -0.381 0.000 0.822 190 A HN 0.588 nan 8.150 nan 0.000 0.444 191 Q N -0.669 119.148 119.800 0.028 0.000 2.084 191 Q HA -0.143 4.170 4.340 -0.044 0.000 0.202 191 Q C 2.183 178.240 176.000 0.095 0.000 0.978 191 Q CA 1.637 57.473 55.803 0.055 0.000 0.844 191 Q CB -0.356 28.415 28.738 0.053 0.000 0.898 191 Q HN 0.608 nan 8.270 nan 0.000 0.426 192 A N -0.085 122.822 122.820 0.145 0.000 2.019 192 A HA -0.182 4.112 4.320 -0.044 0.000 0.219 192 A C 1.056 178.755 177.584 0.192 0.000 1.164 192 A CA 1.638 53.780 52.037 0.175 0.000 0.644 192 A CB -0.545 18.585 19.000 0.216 0.000 0.805 192 A HN 0.495 nan 8.150 nan 0.000 0.449 193 H N -1.448 117.637 119.070 0.024 0.000 2.529 193 H HA 0.379 4.910 4.556 -0.042 0.000 0.277 193 H C 1.442 176.773 175.328 0.003 0.000 1.004 193 H CA -0.113 55.951 56.048 0.027 0.000 1.167 193 H CB -0.091 29.720 29.762 0.081 0.000 1.445 193 H HN 0.537 nan 8.280 nan 0.000 0.554 194 G N 1.158 110.016 108.800 0.098 0.000 2.198 194 G HA2 -0.333 3.601 3.960 -0.044 0.000 0.260 194 G HA3 -0.333 3.601 3.960 -0.044 0.000 0.260 194 G C 0.017 174.940 174.900 0.038 0.000 1.025 194 G CA 0.071 45.201 45.100 0.051 0.000 0.769 194 G HN 0.376 nan 8.290 nan 0.000 0.507 195 K N 0.472 120.880 120.400 0.013 0.000 2.144 195 K HA 0.472 4.766 4.320 -0.044 0.000 0.270 195 K C -2.032 174.604 176.600 0.059 0.000 1.005 195 K CA -1.671 54.613 56.287 -0.005 0.000 0.932 195 K CB 0.766 33.142 32.500 -0.206 0.000 1.021 195 K HN 0.056 nan 8.250 nan 0.000 0.462 196 P HA 0.046 nan 4.420 nan 0.000 0.272 196 P C -0.448 176.970 177.300 0.196 0.000 1.230 196 P CA -0.258 62.918 63.100 0.126 0.000 0.788 196 P CB 0.451 32.213 31.700 0.103 0.000 0.949 197 L N 2.764 124.070 121.223 0.138 0.000 2.452 197 L HA 0.209 4.523 4.340 -0.044 0.000 0.267 197 L C -1.755 175.186 176.870 0.118 0.000 1.188 197 L CA -1.732 53.196 54.840 0.146 0.000 0.821 197 L CB -0.463 41.649 42.059 0.087 0.000 1.102 197 L HN 0.283 nan 8.230 nan 0.000 0.470 198 P HA -0.008 nan 4.420 nan 0.000 0.265 198 P C -0.945 176.364 177.300 0.015 0.000 1.187 198 P CA -0.048 63.053 63.100 0.003 0.000 0.766 198 P CB 0.278 31.977 31.700 -0.003 0.000 0.820 199 K N 1.988 122.385 120.400 -0.006 0.000 2.491 199 K HA 0.182 4.475 4.320 -0.044 0.000 0.279 199 K C 1.385 177.999 176.600 0.025 0.000 1.026 199 K CA 1.073 57.365 56.287 0.008 0.000 1.070 199 K CB -0.542 31.955 32.500 -0.004 0.000 0.887 199 K HN 0.833 nan 8.250 nan 0.000 0.481 200 G N 2.185 111.006 108.800 0.035 0.000 2.199 200 G HA2 -0.271 3.662 3.960 -0.044 0.000 0.254 200 G HA3 -0.271 3.662 3.960 -0.044 0.000 0.254 200 G C -0.242 174.701 174.900 0.071 0.000 0.982 200 G CA -0.147 44.983 45.100 0.050 0.000 0.632 200 G HN 0.476 nan 8.290 nan 0.000 0.529 201 L N 3.140 124.402 121.223 0.065 0.000 2.261 201 L HA 0.673 4.986 4.340 -0.044 0.000 0.289 201 L C 1.064 177.972 176.870 0.065 0.000 1.059 201 L CA 0.056 54.939 54.840 0.072 0.000 0.816 201 L CB 0.913 42.998 42.059 0.042 0.000 1.191 201 L HN 0.544 nan 8.230 nan 0.000 0.431 202 S N 2.688 118.436 115.700 0.081 0.000 2.593 202 S HA 0.123 4.567 4.470 -0.044 0.000 0.269 202 S C 0.854 175.487 174.600 0.056 0.000 1.334 202 S CA -0.262 57.979 58.200 0.068 0.000 1.015 202 S CB 1.149 64.397 63.200 0.079 0.000 0.912 202 S HN 0.711 nan 8.310 nan 0.000 0.541 203 Q N 1.231 121.059 119.800 0.048 0.000 2.124 203 Q HA -0.057 4.257 4.340 -0.044 0.000 0.202 203 Q C 2.440 178.464 176.000 0.041 0.000 0.977 203 Q CA 2.504 58.331 55.803 0.040 0.000 0.850 203 Q CB -1.142 27.619 28.738 0.037 0.000 0.901 203 Q HN 0.991 nan 8.270 nan 0.000 0.429 204 E N 0.493 120.725 120.200 0.054 0.000 2.077 204 E HA -0.219 4.105 4.350 -0.044 0.000 0.193 204 E C 1.713 178.364 176.600 0.085 0.000 0.989 204 E CA 1.619 58.058 56.400 0.065 0.000 0.800 204 E CB -0.996 28.747 29.700 0.071 0.000 0.746 204 E HN 0.569 nan 8.360 nan 0.000 0.452 205 D N -0.243 120.223 120.400 0.109 0.000 2.117 205 D HA 0.039 4.652 4.640 -0.044 0.000 0.197 205 D C 2.235 178.491 176.300 -0.074 0.000 0.987 205 D CA 1.683 55.766 54.000 0.138 0.000 0.829 205 D CB -0.408 40.542 40.800 0.250 0.000 0.961 205 D HN 0.480 nan 8.370 nan 0.000 0.460 206 A N 0.979 123.762 122.820 -0.061 0.000 1.877 206 A HA -0.202 4.091 4.320 -0.044 0.000 0.216 206 A C 1.812 179.356 177.584 -0.068 0.000 1.186 206 A CA 1.810 53.791 52.037 -0.092 0.000 0.620 206 A CB -0.513 18.473 19.000 -0.024 0.000 0.822 206 A HN 0.057 nan 8.150 nan 0.000 0.443 207 D N -0.871 119.520 120.400 -0.015 0.000 2.123 207 D HA -0.188 4.426 4.640 -0.044 0.000 0.196 207 D C 2.057 178.359 176.300 0.003 0.000 0.992 207 D CA 1.619 55.623 54.000 0.006 0.000 0.833 207 D CB -0.410 40.406 40.800 0.027 0.000 0.954 207 D HN 0.698 nan 8.370 nan 0.000 0.455 208 Q N 0.061 119.869 119.800 0.012 0.000 2.079 208 Q HA -0.104 4.209 4.340 -0.044 0.000 0.200 208 Q C 2.385 178.372 176.000 -0.023 0.000 0.974 208 Q CA 0.818 56.651 55.803 0.048 0.000 0.840 208 Q CB -0.078 28.767 28.738 0.178 0.000 0.898 208 Q HN 0.279 nan 8.270 nan 0.000 0.430 209 I N 0.478 120.921 120.570 -0.211 0.000 2.208 209 I HA -0.314 3.829 4.170 -0.044 0.000 0.245 209 I C 2.175 178.233 176.117 -0.100 0.000 1.097 209 I CA 1.075 62.193 61.300 -0.303 0.000 1.363 209 I CB -0.169 37.510 38.000 -0.536 0.000 1.051 209 I HN 0.289 nan 8.210 nan 0.000 0.413 210 I N 0.469 121.004 120.570 -0.060 0.000 2.252 210 I HA -0.253 3.890 4.170 -0.044 0.000 0.245 210 I C 2.748 178.892 176.117 0.044 0.000 1.102 210 I CA 1.197 62.498 61.300 0.002 0.000 1.385 210 I CB -0.425 37.580 38.000 0.009 0.000 1.064 210 I HN 0.176 nan 8.210 nan 0.000 0.414 211 A N 0.833 123.682 122.820 0.047 0.000 1.930 211 A HA -0.137 4.157 4.320 -0.044 0.000 0.217 211 A C 2.284 179.947 177.584 0.132 0.000 1.175 211 A CA 1.266 53.354 52.037 0.085 0.000 0.627 211 A CB -0.736 18.305 19.000 0.068 0.000 0.815 211 A HN 0.371 nan 8.150 nan 0.000 0.443 212 L N -0.757 120.524 121.223 0.097 0.000 2.093 212 L HA -0.148 4.166 4.340 -0.044 0.000 0.208 212 L C 2.763 179.758 176.870 0.208 0.000 1.085 212 L CA 1.644 56.558 54.840 0.124 0.000 0.755 212 L CB -0.724 41.380 42.059 0.076 0.000 0.904 212 L HN 0.352 nan 8.230 nan 0.000 0.435 213 T N -0.956 113.687 114.554 0.149 0.000 2.708 213 T HA -0.181 4.143 4.350 -0.044 0.000 0.266 213 T C 1.440 176.251 174.700 0.185 0.000 1.037 213 T CA 1.528 63.725 62.100 0.161 0.000 1.146 213 T CB -0.200 68.729 68.868 0.101 0.000 0.865 213 T HN 0.304 nan 8.240 nan 0.000 0.435 214 D N -0.231 120.265 120.400 0.161 0.000 2.117 214 D HA -0.062 4.552 4.640 -0.044 0.000 0.198 214 D C 1.608 178.019 176.300 0.184 0.000 0.982 214 D CA 0.650 54.736 54.000 0.143 0.000 0.828 214 D CB -0.386 40.482 40.800 0.113 0.000 0.967 214 D HN 0.520 nan 8.370 nan 0.000 0.464 215 W N 1.950 123.284 121.300 0.056 0.000 2.335 215 W HA -0.137 4.496 4.660 -0.045 0.000 0.311 215 W C 2.335 178.910 176.519 0.093 0.000 1.213 215 W CA 2.433 59.811 57.345 0.055 0.000 1.274 215 W CB -0.558 28.911 29.460 0.015 0.000 1.148 215 W HN -0.012 nan 8.180 nan 0.000 0.498 216 G N 0.706 109.739 108.800 0.387 0.000 2.421 216 G HA2 -0.280 3.653 3.960 -0.044 0.000 0.216 216 G HA3 -0.280 3.653 3.960 -0.044 0.000 0.216 216 G C 1.499 176.569 174.900 0.283 0.000 1.171 216 G CA 1.383 46.674 45.100 0.318 0.000 0.775 216 G HN 0.340 nan 8.290 nan 0.000 0.543 217 L N 0.649 122.020 121.223 0.246 0.000 2.046 217 L HA -0.043 4.271 4.340 -0.044 0.000 0.208 217 L C 3.396 180.389 176.870 0.205 0.000 1.077 217 L CA 1.061 56.052 54.840 0.252 0.000 0.747 217 L CB -0.423 41.756 42.059 0.200 0.000 0.896 217 L HN 0.306 nan 8.230 nan 0.000 0.432 218 A N -0.496 122.358 122.820 0.057 0.000 1.898 218 A HA -0.250 4.043 4.320 -0.044 0.000 0.216 218 A C 2.222 179.762 177.584 -0.072 0.000 1.181 218 A CA 1.603 53.641 52.037 0.002 0.000 0.620 218 A CB -0.474 18.484 19.000 -0.070 0.000 0.819 218 A HN 0.375 nan 8.150 nan 0.000 0.442 219 Q N 0.113 119.731 119.800 -0.303 0.000 2.135 219 Q HA -0.217 4.096 4.340 -0.044 0.000 0.204 219 Q C 2.047 177.957 176.000 -0.151 0.000 0.981 219 Q CA 2.200 57.769 55.803 -0.391 0.000 0.856 219 Q CB -0.514 27.679 28.738 -0.908 0.000 0.902 219 Q HN 0.758 nan 8.270 nan 0.000 0.425 220 Q N -1.312 118.434 119.800 -0.090 0.000 2.197 220 Q HA -0.167 4.147 4.340 -0.044 0.000 0.207 220 Q C 0.817 176.490 176.000 -0.545 0.000 0.984 220 Q CA 1.488 57.091 55.803 -0.333 0.000 0.869 220 Q CB -0.079 28.401 28.738 -0.429 0.000 0.906 220 Q HN 0.429 nan 8.270 nan 0.000 0.426 221 F N -0.593 119.297 119.950 -0.101 0.000 2.653 221 F HA 0.201 4.703 4.527 -0.042 0.000 0.304 221 F C 1.323 177.060 175.800 -0.106 0.000 1.092 221 F CA -0.113 57.818 58.000 -0.116 0.000 1.279 221 F CB 0.479 39.411 39.000 -0.114 0.000 1.044 221 F HN -0.167 nan 8.300 nan 0.000 0.564 222 K N -0.075 120.328 120.400 0.004 0.000 2.432 222 K HA 0.010 4.304 4.320 -0.044 0.000 0.196 222 K C 1.014 177.604 176.600 -0.016 0.000 1.038 222 K CA 0.238 56.521 56.287 -0.007 0.000 0.986 222 K CB 0.105 32.587 32.500 -0.030 0.000 0.782 222 K HN 0.062 nan 8.250 nan 0.000 0.485 223 S N 1.083 116.747 115.700 -0.059 0.000 2.474 223 S HA 0.021 4.464 4.470 -0.044 0.000 0.276 223 S C 0.932 175.477 174.600 -0.091 0.000 1.227 223 S CA -0.503 57.654 58.200 -0.072 0.000 1.050 223 S CB 1.445 64.569 63.200 -0.127 0.000 0.939 223 S HN 0.234 nan 8.310 nan 0.000 0.490 224 Q N 3.902 123.673 119.800 -0.048 0.000 2.224 224 Q HA -0.096 4.218 4.340 -0.044 0.000 0.203 224 Q C 1.947 177.714 176.000 -0.388 0.000 0.970 224 Q CA 1.220 56.967 55.803 -0.094 0.000 0.865 224 Q CB -0.038 28.748 28.738 0.080 0.000 0.922 224 Q HN 0.848 nan 8.270 nan 0.000 0.445 225 K N -0.336 119.850 120.400 -0.356 0.000 2.001 225 K HA -0.125 4.168 4.320 -0.044 0.000 0.208 225 K C 1.916 178.194 176.600 -0.537 0.000 1.048 225 K CA 1.420 57.373 56.287 -0.557 0.000 0.932 225 K CB -0.030 32.323 32.500 -0.245 0.000 0.715 225 K HN 0.090 nan 8.250 nan 0.000 0.437 226 V N 1.272 120.901 119.914 -0.475 0.000 2.332 226 V HA -0.263 3.831 4.120 -0.044 0.000 0.248 226 V C 2.289 178.168 176.094 -0.358 0.000 1.055 226 V CA 2.152 64.151 62.300 -0.502 0.000 1.038 226 V CB -0.440 31.081 31.823 -0.503 0.000 0.651 226 V HN 0.372 nan 8.190 nan 0.000 0.450 227 S N -1.439 114.131 115.700 -0.216 0.000 2.368 227 S HA -0.238 4.205 4.470 -0.044 0.000 0.225 227 S C 1.849 176.358 174.600 -0.152 0.000 1.030 227 S CA 1.933 60.116 58.200 -0.028 0.000 0.999 227 S CB -0.456 62.758 63.200 0.023 0.000 0.844 227 S HN 0.696 nan 8.310 nan 0.000 0.459 228 Y N 1.885 121.938 120.300 -0.413 0.000 2.200 228 Y HA -0.027 4.496 4.550 -0.044 0.000 0.290 228 Y C 1.937 177.660 175.900 -0.296 0.000 1.137 228 Y CA 0.992 58.844 58.100 -0.413 0.000 1.163 228 Y CB -0.314 37.689 38.460 -0.762 0.000 0.988 228 Y HN 0.155 nan 8.280 nan 0.000 0.518 229 I N -0.246 120.202 120.570 -0.204 0.000 2.151 229 I HA -0.413 3.731 4.170 -0.044 0.000 0.243 229 I C 2.211 178.182 176.117 -0.244 0.000 1.080 229 I CA 1.997 63.189 61.300 -0.179 0.000 1.339 229 I CB -0.311 37.531 38.000 -0.264 0.000 1.039 229 I HN 0.336 nan 8.210 nan 0.000 0.409 230 M N -0.886 118.469 119.600 -0.408 0.000 2.435 230 M HA 0.065 4.519 4.480 -0.044 0.000 0.265 230 M C 1.800 177.990 176.300 -0.184 0.000 1.104 230 M CA 1.300 56.279 55.300 -0.535 0.000 1.140 230 M CB -0.008 32.211 32.600 -0.635 0.000 1.372 230 M HN 0.298 nan 8.290 nan 0.000 0.456 231 G N -1.143 107.527 108.800 -0.217 0.000 3.104 231 G HA2 0.205 4.139 3.960 -0.044 0.000 0.237 231 G HA3 0.205 4.139 3.960 -0.044 0.000 0.237 231 G C 1.285 176.009 174.900 -0.294 0.000 1.035 231 G CA 0.348 45.329 45.100 -0.199 0.000 0.844 231 G HN 0.460 nan 8.290 nan 0.000 0.531 232 G N 1.333 109.806 108.800 -0.545 0.000 2.442 232 G HA2 -0.243 3.691 3.960 -0.044 0.000 0.219 232 G HA3 -0.243 3.691 3.960 -0.044 0.000 0.219 232 G C 1.579 176.206 174.900 -0.454 0.000 1.141 232 G CA 1.360 45.950 45.100 -0.851 0.000 0.763 232 G HN 0.476 nan 8.290 nan 0.000 0.554 233 K N -0.435 119.769 120.400 -0.325 0.000 2.026 233 K HA -0.027 4.266 4.320 -0.044 0.000 0.208 233 K C 2.413 178.917 176.600 -0.161 0.000 1.048 233 K CA 1.211 57.389 56.287 -0.181 0.000 0.929 233 K CB -0.266 32.167 32.500 -0.111 0.000 0.713 233 K HN 0.257 nan 8.250 nan 0.000 0.439 234 L N 1.170 122.286 121.223 -0.178 0.000 2.093 234 L HA -0.106 4.208 4.340 -0.044 0.000 0.208 234 L C 1.969 178.721 176.870 -0.196 0.000 1.085 234 L CA 1.907 56.610 54.840 -0.228 0.000 0.755 234 L CB -0.729 41.187 42.059 -0.237 0.000 0.904 234 L HN 0.182 nan 8.230 nan 0.000 0.435 235 T N -0.075 114.389 114.554 -0.149 0.000 2.746 235 T HA -0.157 4.167 4.350 -0.044 0.000 0.267 235 T C 1.787 176.458 174.700 -0.048 0.000 1.039 235 T CA 1.588 63.637 62.100 -0.084 0.000 1.142 235 T CB -0.367 68.459 68.868 -0.069 0.000 0.866 235 T HN 0.383 nan 8.240 nan 0.000 0.444 236 N N 0.775 119.437 118.700 -0.063 0.000 2.166 236 N HA -0.075 4.639 4.740 -0.044 0.000 0.186 236 N C 2.078 177.576 175.510 -0.020 0.000 1.019 236 N CA 0.921 53.956 53.050 -0.024 0.000 0.856 236 N CB -0.211 38.261 38.487 -0.025 0.000 0.993 236 N HN 0.391 nan 8.380 nan 0.000 0.426 237 R N 0.701 121.168 120.500 -0.054 0.000 2.075 237 R HA 0.034 4.347 4.340 -0.044 0.000 0.232 237 R C 2.281 178.595 176.300 0.024 0.000 1.126 237 R CA 0.969 57.049 56.100 -0.033 0.000 0.963 237 R CB -0.023 30.221 30.300 -0.093 0.000 0.858 237 R HN 0.147 nan 8.270 nan 0.000 0.435 238 M N 0.073 119.676 119.600 0.006 0.000 2.117 238 M HA -0.154 4.299 4.480 -0.044 0.000 0.262 238 M C 2.219 178.597 176.300 0.129 0.000 1.065 238 M CA 1.659 57.033 55.300 0.123 0.000 1.114 238 M CB -0.235 32.424 32.600 0.098 0.000 1.361 238 M HN 0.179 nan 8.290 nan 0.000 0.408 239 I N 0.558 121.174 120.570 0.077 0.000 2.286 239 I HA -0.233 3.911 4.170 -0.044 0.000 0.248 239 I C 3.047 179.183 176.117 0.032 0.000 1.115 239 I CA 1.706 63.047 61.300 0.068 0.000 1.392 239 I CB -0.890 37.148 38.000 0.063 0.000 1.065 239 I HN 0.413 nan 8.210 nan 0.000 0.418 240 E N 0.782 120.994 120.200 0.021 0.000 2.110 240 E HA -0.278 4.045 4.350 -0.044 0.000 0.193 240 E C 1.717 178.293 176.600 -0.039 0.000 0.988 240 E CA 1.844 58.239 56.400 -0.009 0.000 0.804 240 E CB -0.774 28.925 29.700 -0.002 0.000 0.745 240 E HN 0.493 nan 8.360 nan 0.000 0.458 241 D N 0.088 120.493 120.400 0.008 0.000 2.104 241 D HA -0.119 4.495 4.640 -0.044 0.000 0.194 241 D C 1.963 178.042 176.300 -0.368 0.000 0.994 241 D CA 1.139 55.108 54.000 -0.052 0.000 0.830 241 D CB -0.315 40.630 40.800 0.242 0.000 0.959 241 D HN 0.321 nan 8.370 nan 0.000 0.452 242 L N 1.276 122.397 121.223 -0.171 0.000 2.042 242 L HA -0.146 4.167 4.340 -0.044 0.000 0.210 242 L C 2.008 178.721 176.870 -0.262 0.000 1.076 242 L CA 1.365 56.075 54.840 -0.218 0.000 0.749 242 L CB -0.785 41.294 42.059 0.034 0.000 0.893 242 L HN 0.045 nan 8.230 nan 0.000 0.432 243 N N -0.360 118.236 118.700 -0.173 0.000 2.166 243 N HA -0.154 4.560 4.740 -0.044 0.000 0.186 243 N C 1.516 176.903 175.510 -0.205 0.000 1.019 243 N CA 1.058 54.007 53.050 -0.169 0.000 0.856 243 N CB -0.391 38.035 38.487 -0.103 0.000 0.993 243 N HN 0.384 nan 8.380 nan 0.000 0.426 244 N N 1.203 119.774 118.700 -0.216 0.000 2.309 244 N HA -0.043 4.671 4.740 -0.044 0.000 0.182 244 N C 1.525 176.887 175.510 -0.247 0.000 1.018 244 N CA 0.664 53.595 53.050 -0.197 0.000 0.876 244 N CB -0.240 38.155 38.487 -0.154 0.000 0.972 244 N HN 0.229 nan 8.380 nan 0.000 0.434 245 A N 0.143 122.730 122.820 -0.388 0.000 2.014 245 A HA -0.008 4.286 4.320 -0.044 0.000 0.218 245 A C 2.324 179.783 177.584 -0.209 0.000 1.163 245 A CA 0.934 52.763 52.037 -0.346 0.000 0.652 245 A CB -0.244 18.423 19.000 -0.555 0.000 0.808 245 A HN 0.110 nan 8.150 nan 0.000 0.449 246 V N 1.415 121.175 119.914 -0.257 0.000 2.500 246 V HA -0.117 3.977 4.120 -0.044 0.000 0.243 246 V C 1.868 177.841 176.094 -0.201 0.000 1.039 246 V CA 1.670 63.788 62.300 -0.303 0.000 1.053 246 V CB -0.845 30.648 31.823 -0.550 0.000 0.695 246 V HN 0.853 nan 8.190 nan 0.000 0.463 247 N N 0.875 119.472 118.700 -0.171 0.000 2.383 247 N HA 0.159 4.872 4.740 -0.044 0.000 0.192 247 N C 1.368 176.825 175.510 -0.087 0.000 1.141 247 N CA 0.886 53.867 53.050 -0.116 0.000 0.851 247 N CB 0.236 38.661 38.487 -0.104 0.000 0.976 247 N HN 0.424 nan 8.380 nan 0.000 0.465 248 G N -1.059 107.687 108.800 -0.091 0.000 2.184 248 G HA2 -0.444 3.489 3.960 -0.044 0.000 0.264 248 G HA3 -0.444 3.489 3.960 -0.044 0.000 0.264 248 G C 1.260 176.114 174.900 -0.077 0.000 0.975 248 G CA 0.940 45.997 45.100 -0.071 0.000 0.642 248 G HN 0.817 nan 8.290 nan 0.000 0.536 249 K N -0.533 119.816 120.400 -0.084 0.000 2.209 249 K HA 0.524 4.817 4.320 -0.044 0.000 0.204 249 K C 1.519 178.067 176.600 -0.086 0.000 1.048 249 K CA 2.214 58.456 56.287 -0.077 0.000 0.940 249 K CB -0.128 32.329 32.500 -0.071 0.000 0.729 249 K HN 1.728 nan 8.250 nan 0.000 0.451 250 S N -0.921 114.719 115.700 -0.101 0.000 2.526 250 S HA 0.422 4.866 4.470 -0.044 0.000 0.293 250 S C 0.015 174.542 174.600 -0.122 0.000 1.092 250 S CA -0.387 57.750 58.200 -0.106 0.000 0.980 250 S CB 2.089 65.273 63.200 -0.026 0.000 1.048 250 S HN 0.151 nan 8.310 nan 0.000 0.483 251 K N 2.447 122.723 120.400 -0.207 0.000 2.358 251 K HA 0.264 4.558 4.320 -0.044 0.000 0.200 251 K C -0.596 175.946 176.600 -0.096 0.000 1.030 251 K CA -0.189 56.004 56.287 -0.156 0.000 1.097 251 K CB -0.541 31.850 32.500 -0.182 0.000 0.862 251 K HN 0.694 nan 8.250 nan 0.000 0.534 252 Y N 1.787 122.140 120.300 0.089 0.000 2.578 252 Y HA 0.087 4.611 4.550 -0.044 0.000 0.339 252 Y C 1.630 177.712 175.900 0.303 0.000 1.231 252 Y CA -0.196 58.015 58.100 0.186 0.000 1.461 252 Y CB 0.597 39.216 38.460 0.265 0.000 1.323 252 Y HN -0.193 nan 8.280 nan 0.000 0.590 253 K N 1.770 122.392 120.400 0.371 0.000 2.323 253 K HA 0.157 4.450 4.320 -0.044 0.000 0.197 253 K C -0.019 176.501 176.600 -0.132 0.000 1.043 253 K CA 0.514 56.937 56.287 0.226 0.000 0.997 253 K CB 0.381 32.937 32.500 0.092 0.000 0.807 253 K HN 0.771 nan 8.250 nan 0.000 0.497 254 M N 0.802 120.337 119.600 -0.108 0.000 2.365 254 M HA 0.162 4.616 4.480 -0.044 0.000 0.287 254 M C -1.549 174.645 176.300 -0.176 0.000 1.154 254 M CA -0.333 54.694 55.300 -0.454 0.000 0.941 254 M CB 2.331 34.740 32.600 -0.319 0.000 1.704 254 M HN 0.014 nan 8.290 nan 0.000 0.479 255 T N 1.098 115.530 114.554 -0.204 0.000 2.823 255 T HA 0.590 4.914 4.350 -0.044 0.000 0.279 255 T C -1.335 173.249 174.700 -0.194 0.000 0.998 255 T CA -0.504 61.521 62.100 -0.125 0.000 0.994 255 T CB 1.544 70.444 68.868 0.054 0.000 0.960 255 T HN 0.592 nan 8.240 nan 0.000 0.448 256 Y N 3.002 122.995 120.300 -0.513 0.000 2.329 256 Y HA 0.534 5.061 4.550 -0.038 0.000 0.328 256 Y C -2.295 173.277 175.900 -0.547 0.000 0.992 256 Y CA -2.784 55.076 58.100 -0.399 0.000 1.151 256 Y CB 0.925 39.233 38.460 -0.253 0.000 1.150 256 Y HN 0.739 nan 8.280 nan 0.000 0.450 257 Y N 3.617 123.949 120.300 0.053 0.000 2.353 257 Y HA 0.421 4.944 4.550 -0.045 0.000 0.340 257 Y C 0.549 176.331 175.900 -0.196 0.000 0.972 257 Y CA -0.557 57.459 58.100 -0.140 0.000 1.157 257 Y CB 1.720 40.179 38.460 -0.001 0.000 1.157 257 Y HN 0.594 nan 8.280 nan 0.000 0.495 258 S N 2.838 118.338 115.700 -0.332 0.000 2.411 258 S HA 0.738 5.181 4.470 -0.044 0.000 0.294 258 S C 0.283 174.837 174.600 -0.077 0.000 1.115 258 S CA 0.047 58.115 58.200 -0.219 0.000 1.071 258 S CB -0.153 62.823 63.200 -0.373 0.000 0.967 258 S HN 0.978 nan 8.310 nan 0.000 0.488 259 G N 3.498 112.276 108.800 -0.036 0.000 3.137 259 G HA2 0.505 4.439 3.960 -0.044 0.000 0.196 259 G HA3 0.505 4.439 3.960 -0.044 0.000 0.196 259 G C -1.094 173.643 174.900 -0.272 0.000 1.135 259 G CA -0.488 44.557 45.100 -0.091 0.000 0.803 259 G HN 0.719 nan 8.290 nan 0.000 0.619 260 H N -0.553 118.548 119.070 0.052 0.000 2.906 260 H HA 0.241 4.772 4.556 -0.042 0.000 0.337 260 H C 0.574 175.837 175.328 -0.108 0.000 1.257 260 H CA 0.120 56.173 56.048 0.008 0.000 1.192 260 H CB 2.070 31.873 29.762 0.068 0.000 1.912 260 H HN 0.572 nan 8.280 nan 0.000 0.573 261 D N 0.568 120.952 120.400 -0.027 0.000 2.123 261 D HA -0.162 4.452 4.640 -0.044 0.000 0.196 261 D C 1.838 178.045 176.300 -0.156 0.000 0.992 261 D CA 1.112 55.050 54.000 -0.103 0.000 0.833 261 D CB -0.537 40.192 40.800 -0.119 0.000 0.954 261 D HN 0.411 nan 8.370 nan 0.000 0.455 262 L N 0.183 121.316 121.223 -0.149 0.000 2.127 262 L HA -0.134 4.179 4.340 -0.044 0.000 0.211 262 L C 2.518 179.173 176.870 -0.359 0.000 1.089 262 L CA 1.637 56.278 54.840 -0.332 0.000 0.757 262 L CB -1.007 40.904 42.059 -0.246 0.000 0.899 262 L HN 0.109 nan 8.230 nan 0.000 0.434 263 T N 0.414 114.883 114.554 -0.141 0.000 2.708 263 T HA -0.139 4.185 4.350 -0.044 0.000 0.266 263 T C 2.010 176.622 174.700 -0.145 0.000 1.037 263 T CA 1.214 63.255 62.100 -0.097 0.000 1.146 263 T CB -0.277 68.609 68.868 0.029 0.000 0.865 263 T HN 0.194 nan 8.240 nan 0.000 0.435 264 L N 0.254 121.404 121.223 -0.122 0.000 2.017 264 L HA -0.035 4.279 4.340 -0.044 0.000 0.208 264 L C 2.536 179.262 176.870 -0.241 0.000 1.073 264 L CA 1.102 55.883 54.840 -0.098 0.000 0.745 264 L CB -0.633 41.436 42.059 0.017 0.000 0.894 264 L HN 0.217 nan 8.230 nan 0.000 0.432 265 L N -0.122 120.856 121.223 -0.408 0.000 2.046 265 L HA -0.228 4.085 4.340 -0.044 0.000 0.208 265 L C 2.794 179.264 176.870 -0.667 0.000 1.077 265 L CA 1.735 56.202 54.840 -0.623 0.000 0.747 265 L CB -0.591 40.860 42.059 -1.014 0.000 0.896 265 L HN 0.418 nan 8.230 nan 0.000 0.432 266 E N -0.466 119.304 120.200 -0.717 0.000 2.107 266 E HA -0.142 4.181 4.350 -0.044 0.000 0.191 266 E C 2.095 178.585 176.600 -0.183 0.000 0.982 266 E CA 1.351 57.535 56.400 -0.360 0.000 0.809 266 E CB -0.331 29.221 29.700 -0.247 0.000 0.756 266 E HN 0.291 nan 8.360 nan 0.000 0.459 267 V N 1.442 121.251 119.914 -0.176 0.000 2.323 267 V HA -0.215 3.878 4.120 -0.044 0.000 0.244 267 V C 2.536 178.586 176.094 -0.073 0.000 1.041 267 V CA 1.584 63.822 62.300 -0.104 0.000 1.025 267 V CB -0.363 31.417 31.823 -0.073 0.000 0.656 267 V HN 0.322 nan 8.190 nan 0.000 0.451 268 M N 0.533 120.067 119.600 -0.110 0.000 2.117 268 M HA -0.084 4.369 4.480 -0.044 0.000 0.262 268 M C 2.355 178.622 176.300 -0.056 0.000 1.065 268 M CA 2.102 57.342 55.300 -0.100 0.000 1.114 268 M CB -1.773 30.703 32.600 -0.206 0.000 1.361 268 M HN 0.454 nan 8.290 nan 0.000 0.408 269 G N -0.535 108.227 108.800 -0.063 0.000 2.422 269 G HA2 -0.183 3.751 3.960 -0.044 0.000 0.218 269 G HA3 -0.183 3.751 3.960 -0.044 0.000 0.218 269 G C 1.576 176.479 174.900 0.006 0.000 1.146 269 G CA 1.443 46.542 45.100 -0.000 0.000 0.769 269 G HN 0.402 nan 8.290 nan 0.000 0.547 270 T N 1.173 115.719 114.554 -0.012 0.000 2.777 270 T HA 0.016 4.340 4.350 -0.044 0.000 0.266 270 T C 2.200 176.928 174.700 0.047 0.000 1.040 270 T CA 0.545 62.650 62.100 0.008 0.000 1.141 270 T CB -0.165 68.689 68.868 -0.023 0.000 0.868 270 T HN 0.139 nan 8.240 nan 0.000 0.444 271 L N 0.601 121.862 121.223 0.063 0.000 2.622 271 L HA 0.188 4.502 4.340 -0.044 0.000 0.233 271 L C 1.782 178.782 176.870 0.216 0.000 1.156 271 L CA 0.339 55.269 54.840 0.150 0.000 0.866 271 L CB -0.582 41.578 42.059 0.168 0.000 0.980 271 L HN 0.489 nan 8.230 nan 0.000 0.448 272 G N 0.596 109.476 108.800 0.133 0.000 2.147 272 G HA2 -0.252 3.681 3.960 -0.044 0.000 0.244 272 G HA3 -0.252 3.681 3.960 -0.044 0.000 0.244 272 G C 0.366 175.330 174.900 0.107 0.000 1.005 272 G CA 0.254 45.438 45.100 0.141 0.000 0.713 272 G HN 0.340 nan 8.290 nan 0.000 0.515 273 V N -2.374 117.580 119.914 0.067 0.000 2.572 273 V HA 0.518 4.611 4.120 -0.044 0.000 0.274 273 V C -1.658 174.419 176.094 -0.028 0.000 1.075 273 V CA -1.830 60.485 62.300 0.025 0.000 1.237 273 V CB 0.939 32.777 31.823 0.025 0.000 1.517 273 V HN 0.194 nan 8.190 nan 0.000 0.616 274 P HA 0.178 nan 4.420 nan 0.000 0.265 274 P C 0.151 177.404 177.300 -0.079 0.000 1.193 274 P CA 0.143 63.218 63.100 -0.042 0.000 0.765 274 P CB 1.311 33.011 31.700 -0.000 0.000 0.823 275 L N 2.927 124.070 121.223 -0.134 0.000 2.456 275 L HA 0.050 4.363 4.340 -0.044 0.000 0.272 275 L C 1.554 178.380 176.870 -0.073 0.000 1.189 275 L CA 0.155 54.902 54.840 -0.155 0.000 0.846 275 L CB 0.018 41.942 42.059 -0.225 0.000 1.111 275 L HN 0.338 nan 8.230 nan 0.000 0.475 276 D N 0.043 120.417 120.400 -0.043 0.000 2.305 276 D HA -0.007 4.606 4.640 -0.044 0.000 0.206 276 D C 0.859 177.160 176.300 0.003 0.000 0.974 276 D CA 0.755 54.748 54.000 -0.011 0.000 0.871 276 D CB 0.443 41.253 40.800 0.016 0.000 0.947 276 D HN 0.694 nan 8.370 nan 0.000 0.516 277 T N -2.012 112.547 114.554 0.010 0.000 2.893 277 T HA 0.670 4.994 4.350 -0.044 0.000 0.291 277 T C -0.300 174.414 174.700 0.023 0.000 1.028 277 T CA -0.969 61.151 62.100 0.033 0.000 0.995 277 T CB 2.637 71.539 68.868 0.058 0.000 1.051 277 T HN -0.027 nan 8.240 nan 0.000 0.470 278 A N 3.367 126.204 122.820 0.029 0.000 2.462 278 A HA 0.566 4.859 4.320 -0.044 0.000 0.243 278 A C -2.256 175.335 177.584 0.011 0.000 1.076 278 A CA -1.135 50.910 52.037 0.014 0.000 0.773 278 A CB -0.924 18.090 19.000 0.024 0.000 1.010 278 A HN 0.741 nan 8.150 nan 0.000 0.493 279 P HA 0.220 nan 4.420 nan 0.000 0.267 279 P C 0.604 177.852 177.300 -0.086 0.000 1.209 279 P CA 0.525 63.640 63.100 0.025 0.000 0.763 279 P CB 0.649 32.363 31.700 0.022 0.000 0.816 280 G N 2.570 111.328 108.800 -0.070 0.000 2.651 280 G HA2 0.167 4.101 3.960 -0.044 0.000 0.260 280 G HA3 0.167 4.101 3.960 -0.044 0.000 0.260 280 G C -0.812 173.993 174.900 -0.157 0.000 1.216 280 G CA -0.389 44.636 45.100 -0.125 0.000 0.913 280 G HN 0.307 nan 8.290 nan 0.000 0.535 281 Y N -0.093 120.177 120.300 -0.051 0.000 2.712 281 Y HA 0.208 4.728 4.550 -0.050 0.000 0.333 281 Y C 1.424 177.279 175.900 -0.075 0.000 1.225 281 Y CA 1.372 59.425 58.100 -0.077 0.000 1.499 281 Y CB 0.641 39.085 38.460 -0.027 0.000 1.288 281 Y HN 1.033 nan 8.280 nan 0.000 0.575 282 A N 1.823 124.686 122.820 0.072 0.000 2.899 282 A HA -0.241 4.053 4.320 -0.044 0.000 0.257 282 A C 0.832 178.385 177.584 -0.051 0.000 1.335 282 A CA 0.679 52.725 52.037 0.015 0.000 0.924 282 A CB -2.165 16.853 19.000 0.029 0.000 1.105 282 A HN 0.531 nan 8.150 nan 0.000 0.765 283 S N 1.378 117.031 115.700 -0.079 0.000 2.576 283 S HA 0.468 4.912 4.470 -0.044 0.000 0.272 283 S C 0.419 174.942 174.600 -0.128 0.000 1.352 283 S CA 0.367 58.478 58.200 -0.148 0.000 1.021 283 S CB 0.353 63.489 63.200 -0.108 0.000 0.887 283 S HN 1.083 nan 8.310 nan 0.000 0.542 284 N N 0.155 118.723 118.700 -0.221 0.000 2.484 284 N HA 0.538 5.251 4.740 -0.044 0.000 0.269 284 N C -1.817 173.642 175.510 -0.085 0.000 1.237 284 N CA -0.845 52.140 53.050 -0.109 0.000 0.838 284 N CB 1.301 39.720 38.487 -0.113 0.000 1.593 284 N HN 0.446 nan 8.380 nan 0.000 0.485 285 L N -2.029 119.230 121.223 0.060 0.000 2.388 285 L HA 0.828 5.142 4.340 -0.044 0.000 0.264 285 L C -1.155 175.768 176.870 0.090 0.000 0.998 285 L CA -0.605 54.316 54.840 0.135 0.000 0.817 285 L CB 1.845 44.059 42.059 0.257 0.000 1.338 285 L HN 0.557 nan 8.230 nan 0.000 0.414 286 E N 2.956 123.214 120.200 0.096 0.000 2.256 286 E HA 0.649 4.973 4.350 -0.044 0.000 0.268 286 E C -1.208 175.456 176.600 0.108 0.000 0.877 286 E CA -0.441 56.001 56.400 0.069 0.000 0.757 286 E CB 2.215 31.952 29.700 0.062 0.000 1.183 286 E HN 0.692 nan 8.360 nan 0.000 0.418 287 M N 2.289 121.940 119.600 0.085 0.000 2.080 287 M HA 0.310 4.763 4.480 -0.044 0.000 0.350 287 M C -0.446 175.892 176.300 0.063 0.000 1.173 287 M CA -0.129 55.241 55.300 0.116 0.000 1.052 287 M CB 0.882 33.567 32.600 0.141 0.000 1.577 287 M HN 0.338 nan 8.290 nan 0.000 0.455 288 E N 2.870 123.128 120.200 0.098 0.000 2.166 288 E HA 0.499 4.823 4.350 -0.044 0.000 0.275 288 E C -1.390 175.205 176.600 -0.008 0.000 0.941 288 E CA -0.820 55.562 56.400 -0.030 0.000 0.784 288 E CB 2.406 32.123 29.700 0.028 0.000 1.115 288 E HN 0.400 nan 8.360 nan 0.000 0.399 289 L N 3.856 125.007 121.223 -0.120 0.000 2.313 289 L HA 0.427 4.741 4.340 -0.044 0.000 0.283 289 L C -1.766 175.008 176.870 -0.160 0.000 1.013 289 L CA -0.386 54.467 54.840 0.022 0.000 0.816 289 L CB 0.469 42.628 42.059 0.166 0.000 1.236 289 L HN 0.442 nan 8.230 nan 0.000 0.419 290 Y N 3.609 123.987 120.300 0.130 0.000 2.509 290 Y HA 0.592 5.114 4.550 -0.047 0.000 0.341 290 Y C -0.243 175.710 175.900 0.089 0.000 1.038 290 Y CA -0.653 57.505 58.100 0.097 0.000 1.089 290 Y CB 1.861 40.355 38.460 0.057 0.000 1.241 290 Y HN 0.488 nan 8.280 nan 0.000 0.468 291 K N 1.960 122.458 120.400 0.162 0.000 2.397 291 K HA 0.335 4.628 4.320 -0.044 0.000 0.253 291 K C -2.047 174.496 176.600 -0.095 0.000 0.932 291 K CA -0.600 55.624 56.287 -0.105 0.000 0.795 291 K CB 1.462 33.914 32.500 -0.080 0.000 1.159 291 K HN 0.690 nan 8.250 nan 0.000 0.424 292 D N 3.583 123.865 120.400 -0.198 0.000 2.375 292 D HA 0.313 4.927 4.640 -0.044 0.000 0.259 292 D C 0.625 176.831 176.300 -0.157 0.000 1.235 292 D CA 0.823 54.753 54.000 -0.116 0.000 0.924 292 D CB 0.938 41.699 40.800 -0.066 0.000 1.143 292 D HN 0.869 nan 8.370 nan 0.000 0.529 293 G N 3.516 112.237 108.800 -0.131 0.000 2.620 293 G HA2 -0.439 3.495 3.960 -0.044 0.000 0.315 293 G HA3 -0.439 3.495 3.960 -0.044 0.000 0.315 293 G C 0.881 175.673 174.900 -0.181 0.000 1.179 293 G CA 1.030 46.064 45.100 -0.110 0.000 0.971 293 G HN 0.658 nan 8.290 nan 0.000 0.544 294 D N 0.338 120.658 120.400 -0.133 0.000 2.349 294 D HA 0.621 5.235 4.640 -0.044 0.000 0.214 294 D C 1.125 177.342 176.300 -0.139 0.000 1.063 294 D CA 0.709 54.655 54.000 -0.089 0.000 0.847 294 D CB -0.045 40.762 40.800 0.011 0.000 0.933 294 D HN 0.730 nan 8.370 nan 0.000 0.513 295 I N 0.722 121.151 120.570 -0.235 0.000 2.331 295 I HA 0.402 4.545 4.170 -0.044 0.000 0.292 295 I C -1.038 174.892 176.117 -0.312 0.000 0.998 295 I CA -0.842 60.367 61.300 -0.151 0.000 1.267 295 I CB 1.151 39.104 38.000 -0.079 0.000 1.386 295 I HN 0.102 nan 8.210 nan 0.000 0.476 296 Y N 3.857 124.186 120.300 0.049 0.000 2.364 296 Y HA 0.503 5.026 4.550 -0.045 0.000 0.340 296 Y C 0.567 176.512 175.900 0.076 0.000 0.975 296 Y CA -0.709 57.432 58.100 0.069 0.000 1.089 296 Y CB 2.148 40.641 38.460 0.055 0.000 1.192 296 Y HN 0.545 nan 8.280 nan 0.000 0.454 297 T N -0.482 114.217 114.554 0.242 0.000 2.906 297 T HA 0.864 5.188 4.350 -0.044 0.000 0.295 297 T C -1.226 173.624 174.700 0.249 0.000 1.075 297 T CA -0.849 61.359 62.100 0.180 0.000 1.005 297 T CB 1.586 70.502 68.868 0.081 0.000 1.136 297 T HN 0.306 nan 8.240 nan 0.000 0.498 298 V N 1.567 121.589 119.914 0.180 0.000 2.735 298 V HA 0.656 4.750 4.120 -0.044 0.000 0.310 298 V C -0.392 175.791 176.094 0.148 0.000 1.061 298 V CA -0.935 61.484 62.300 0.199 0.000 0.913 298 V CB 1.991 33.904 31.823 0.150 0.000 1.005 298 V HN 0.940 nan 8.190 nan 0.000 0.428 299 K N 3.417 123.939 120.400 0.204 0.000 2.395 299 K HA 0.687 4.980 4.320 -0.044 0.000 0.247 299 K C -1.592 175.152 176.600 0.239 0.000 0.973 299 K CA -0.826 55.539 56.287 0.130 0.000 0.828 299 K CB 2.998 35.484 32.500 -0.023 0.000 1.272 299 K HN 0.424 nan 8.250 nan 0.000 0.439 300 L N 2.319 123.708 121.223 0.278 0.000 2.372 300 L HA 0.467 4.780 4.340 -0.044 0.000 0.274 300 L C -1.185 175.905 176.870 0.365 0.000 0.988 300 L CA -0.645 54.359 54.840 0.275 0.000 0.833 300 L CB 1.508 43.678 42.059 0.186 0.000 1.236 300 L HN 0.616 nan 8.230 nan 0.000 0.410 301 R N 3.735 124.398 120.500 0.272 0.000 2.494 301 R HA 0.415 4.729 4.340 -0.044 0.000 0.305 301 R C -2.004 174.382 176.300 0.142 0.000 0.959 301 R CA -0.496 55.679 56.100 0.125 0.000 0.864 301 R CB 1.849 32.130 30.300 -0.032 0.000 1.159 301 R HN 0.550 nan 8.270 nan 0.000 0.446 302 Y N 4.685 124.976 120.300 -0.015 0.000 2.346 302 Y HA 0.221 4.752 4.550 -0.032 0.000 0.332 302 Y C -0.638 175.238 175.900 -0.039 0.000 0.985 302 Y CA -0.916 57.175 58.100 -0.016 0.000 1.112 302 Y CB 1.283 39.744 38.460 0.001 0.000 1.170 302 Y HN 0.810 nan 8.280 nan 0.000 0.447 303 N N 4.336 122.604 118.700 -0.720 0.000 2.707 303 N HA -0.207 4.507 4.740 -0.044 0.000 0.253 303 N C 0.886 176.238 175.510 -0.264 0.000 0.998 303 N CA 1.908 54.625 53.050 -0.554 0.000 0.751 303 N CB -1.119 36.942 38.487 -0.709 0.000 0.920 303 N HN 1.411 nan 8.380 nan 0.000 0.539 304 G N -3.133 105.539 108.800 -0.213 0.000 2.176 304 G HA2 -0.316 3.617 3.960 -0.044 0.000 0.253 304 G HA3 -0.316 3.617 3.960 -0.044 0.000 0.253 304 G C -0.088 174.700 174.900 -0.186 0.000 0.979 304 G CA 0.638 45.629 45.100 -0.182 0.000 0.641 304 G HN 0.555 nan 8.290 nan 0.000 0.530 305 K N -0.772 119.541 120.400 -0.145 0.000 2.371 305 K HA 0.655 4.948 4.320 -0.044 0.000 0.251 305 K C -0.592 175.962 176.600 -0.078 0.000 0.934 305 K CA -1.021 55.201 56.287 -0.109 0.000 0.798 305 K CB 1.476 33.977 32.500 0.002 0.000 1.204 305 K HN 0.305 nan 8.250 nan 0.000 0.427 306 Y N 0.169 120.513 120.300 0.073 0.000 2.411 306 Y HA 0.290 4.820 4.550 -0.035 0.000 0.333 306 Y C 0.700 176.646 175.900 0.076 0.000 1.186 306 Y CA -0.409 57.739 58.100 0.080 0.000 1.381 306 Y CB 0.685 39.185 38.460 0.066 0.000 1.273 306 Y HN 0.238 nan 8.280 nan 0.000 0.546 307 V N 2.625 122.703 119.914 0.272 0.000 2.513 307 V HA 0.576 4.669 4.120 -0.044 0.000 0.299 307 V C -0.051 176.112 176.094 0.115 0.000 1.035 307 V CA -1.389 61.006 62.300 0.160 0.000 0.889 307 V CB 1.173 33.074 31.823 0.130 0.000 0.988 307 V HN 0.674 nan 8.190 nan 0.000 0.440 308 K N 5.489 125.932 120.400 0.071 0.000 2.263 308 K HA 0.638 4.932 4.320 -0.044 0.000 0.282 308 K C -0.512 176.091 176.600 0.005 0.000 1.089 308 K CA -0.278 56.027 56.287 0.030 0.000 0.907 308 K CB 0.112 32.624 32.500 0.021 0.000 1.148 308 K HN 0.684 nan 8.250 nan 0.000 0.470 309 L N 3.093 124.301 121.223 -0.024 0.000 2.452 309 L HA 0.194 4.507 4.340 -0.044 0.000 0.267 309 L C -1.172 175.614 176.870 -0.139 0.000 1.188 309 L CA -1.922 52.866 54.840 -0.086 0.000 0.821 309 L CB 1.560 43.526 42.059 -0.154 0.000 1.102 309 L HN 0.492 nan 8.230 nan 0.000 0.470 310 P HA -0.127 nan 4.420 nan 0.000 0.226 310 P C 1.098 178.290 177.300 -0.180 0.000 1.146 310 P CA 1.117 64.139 63.100 -0.130 0.000 0.773 310 P CB 0.045 31.703 31.700 -0.070 0.000 0.772 311 I N -7.444 112.944 120.570 -0.304 0.000 3.956 311 I HA 0.245 4.389 4.170 -0.044 0.000 0.333 311 I C 0.729 176.760 176.117 -0.143 0.000 1.302 311 I CA -0.041 61.118 61.300 -0.236 0.000 1.122 311 I CB -0.314 37.480 38.000 -0.343 0.000 1.013 311 I HN -0.227 nan 8.210 nan 0.000 0.405 312 M N 2.580 122.105 119.600 -0.125 0.000 2.291 312 M HA 0.230 4.684 4.480 -0.044 0.000 0.324 312 M C -0.009 176.256 176.300 -0.059 0.000 1.148 312 M CA -0.483 54.769 55.300 -0.080 0.000 1.104 312 M CB 0.914 33.474 32.600 -0.067 0.000 1.483 312 M HN 0.197 nan 8.290 nan 0.000 0.467 313 D N 1.313 121.682 120.400 -0.052 0.000 2.478 313 D HA 0.300 4.914 4.640 -0.044 0.000 0.274 313 D C 1.036 177.311 176.300 -0.040 0.000 1.234 313 D CA -0.239 53.735 54.000 -0.043 0.000 1.069 313 D CB 0.137 40.912 40.800 -0.042 0.000 1.113 313 D HN 0.506 nan 8.370 nan 0.000 0.571 314 K N -0.371 120.009 120.400 -0.034 0.000 2.152 314 K HA -0.169 4.125 4.320 -0.044 0.000 0.206 314 K C 1.618 178.197 176.600 -0.035 0.000 1.048 314 K CA 1.883 58.153 56.287 -0.027 0.000 0.933 314 K CB -1.459 31.027 32.500 -0.023 0.000 0.721 314 K HN 0.642 nan 8.250 nan 0.000 0.447 315 N N 0.706 119.372 118.700 -0.056 0.000 2.322 315 N HA 0.036 4.750 4.740 -0.044 0.000 0.216 315 N C -0.753 174.682 175.510 -0.125 0.000 1.144 315 N CA -0.096 52.904 53.050 -0.083 0.000 0.830 315 N CB 0.351 38.777 38.487 -0.101 0.000 1.034 315 N HN 0.342 nan 8.380 nan 0.000 0.484 316 N N 0.675 119.322 118.700 -0.088 0.000 2.727 316 N HA -0.154 4.560 4.740 -0.044 0.000 0.249 316 N C -1.096 174.330 175.510 -0.139 0.000 1.048 316 N CA 1.193 54.188 53.050 -0.092 0.000 0.714 316 N CB -1.520 36.922 38.487 -0.075 0.000 0.959 316 N HN 0.434 nan 8.380 nan 0.000 0.544 317 S N -1.627 114.005 115.700 -0.112 0.000 2.595 317 S HA 0.864 5.307 4.470 -0.044 0.000 0.281 317 S C 0.076 174.645 174.600 -0.053 0.000 1.117 317 S CA -0.421 57.721 58.200 -0.097 0.000 0.873 317 S CB 3.169 66.288 63.200 -0.136 0.000 1.108 317 S HN 0.699 nan 8.310 nan 0.000 0.477 318 C N -0.137 119.151 119.300 -0.019 0.000 3.239 318 C HA 0.900 5.334 4.460 -0.044 0.000 0.317 318 C C 0.245 175.255 174.990 0.034 0.000 1.310 318 C CA -0.423 58.591 59.018 -0.006 0.000 1.371 318 C CB 0.813 28.540 27.740 -0.023 0.000 1.714 318 C HN 1.314 nan 8.230 nan 0.000 0.473 319 S N 1.233 116.956 115.700 0.039 0.000 2.579 319 S HA 0.262 4.706 4.470 -0.044 0.000 0.275 319 S C 0.767 175.420 174.600 0.088 0.000 1.345 319 S CA -0.052 58.192 58.200 0.074 0.000 1.031 319 S CB 0.660 63.900 63.200 0.066 0.000 0.892 319 S HN 1.591 nan 8.310 nan 0.000 0.529 320 L N 1.247 122.541 121.223 0.118 0.000 2.083 320 L HA -0.022 4.292 4.340 -0.044 0.000 0.209 320 L C 1.654 178.565 176.870 0.068 0.000 1.083 320 L CA 1.956 56.852 54.840 0.094 0.000 0.752 320 L CB -1.275 40.831 42.059 0.078 0.000 0.899 320 L HN 0.768 nan 8.230 nan 0.000 0.433 321 D N 0.193 120.633 120.400 0.068 0.000 2.104 321 D HA -0.188 4.426 4.640 -0.044 0.000 0.194 321 D C 2.228 178.563 176.300 0.060 0.000 0.994 321 D CA 1.673 55.705 54.000 0.054 0.000 0.830 321 D CB -0.335 40.497 40.800 0.053 0.000 0.959 321 D HN 0.499 nan 8.370 nan 0.000 0.452 322 A N 0.842 123.698 122.820 0.060 0.000 1.933 322 A HA -0.105 4.189 4.320 -0.044 0.000 0.218 322 A C 2.247 179.889 177.584 0.096 0.000 1.175 322 A CA 0.766 52.839 52.037 0.061 0.000 0.628 322 A CB -0.739 18.280 19.000 0.031 0.000 0.814 322 A HN 0.261 nan 8.150 nan 0.000 0.444 323 L N -0.323 120.959 121.223 0.099 0.000 2.056 323 L HA -0.190 4.124 4.340 -0.044 0.000 0.207 323 L C 2.117 179.086 176.870 0.165 0.000 1.078 323 L CA 1.615 56.544 54.840 0.149 0.000 0.749 323 L CB -0.539 41.595 42.059 0.124 0.000 0.901 323 L HN 0.413 nan 8.230 nan 0.000 0.433 324 N N 0.757 119.521 118.700 0.106 0.000 2.120 324 N HA -0.213 4.501 4.740 -0.044 0.000 0.188 324 N C 1.941 177.502 175.510 0.084 0.000 1.024 324 N CA 2.126 55.224 53.050 0.079 0.000 0.852 324 N CB -0.266 38.249 38.487 0.046 0.000 1.003 324 N HN 0.375 nan 8.380 nan 0.000 0.424 325 K N 0.672 121.129 120.400 0.095 0.000 2.097 325 K HA -0.133 4.161 4.320 -0.044 0.000 0.205 325 K C 1.982 178.661 176.600 0.131 0.000 1.050 325 K CA 1.145 57.486 56.287 0.090 0.000 0.938 325 K CB -1.310 31.238 32.500 0.080 0.000 0.718 325 K HN 0.292 nan 8.250 nan 0.000 0.442 326 Y N 0.193 120.511 120.300 0.030 0.000 2.145 326 Y HA -0.121 4.402 4.550 -0.045 0.000 0.286 326 Y C 2.380 178.309 175.900 0.048 0.000 1.145 326 Y CA 2.304 60.425 58.100 0.035 0.000 1.148 326 Y CB -0.245 38.239 38.460 0.040 0.000 0.981 326 Y HN 0.258 nan 8.280 nan 0.000 0.507 327 M N 0.675 120.291 119.600 0.027 0.000 2.132 327 M HA -0.122 4.331 4.480 -0.044 0.000 0.263 327 M C 2.390 178.677 176.300 -0.022 0.000 1.065 327 M CA 2.463 57.738 55.300 -0.041 0.000 1.122 327 M CB -1.125 31.502 32.600 0.045 0.000 1.365 327 M HN 0.401 nan 8.290 nan 0.000 0.411 328 Q N -0.391 119.414 119.800 0.008 0.000 2.077 328 Q HA -0.208 4.106 4.340 -0.044 0.000 0.206 328 Q C 2.219 178.203 176.000 -0.027 0.000 0.989 328 Q CA 2.954 58.760 55.803 0.005 0.000 0.853 328 Q CB -2.062 26.685 28.738 0.015 0.000 0.907 328 Q HN 0.872 nan 8.270 nan 0.000 0.418 329 S N -0.171 115.500 115.700 -0.048 0.000 2.383 329 S HA -0.063 4.380 4.470 -0.044 0.000 0.227 329 S C 2.115 176.630 174.600 -0.142 0.000 1.026 329 S CA 1.197 59.347 58.200 -0.082 0.000 0.981 329 S CB -0.452 62.714 63.200 -0.056 0.000 0.818 329 S HN 0.645 nan 8.310 nan 0.000 0.472 330 I N 2.594 123.067 120.570 -0.161 0.000 2.163 330 I HA -0.212 3.931 4.170 -0.044 0.000 0.243 330 I C 2.501 178.556 176.117 -0.104 0.000 1.085 330 I CA 1.334 62.560 61.300 -0.124 0.000 1.347 330 I CB -0.631 37.310 38.000 -0.099 0.000 1.044 330 I HN 0.299 nan 8.210 nan 0.000 0.408 331 N N 0.900 119.585 118.700 -0.025 0.000 2.069 331 N HA -0.205 4.509 4.740 -0.044 0.000 0.191 331 N C 1.746 177.195 175.510 -0.101 0.000 1.031 331 N CA 1.477 54.529 53.050 0.004 0.000 0.852 331 N CB -0.338 38.206 38.487 0.095 0.000 1.018 331 N HN 0.451 nan 8.380 nan 0.000 0.423 332 E N 0.751 120.886 120.200 -0.107 0.000 2.077 332 E HA -0.166 4.158 4.350 -0.044 0.000 0.193 332 E C 1.902 178.365 176.600 -0.229 0.000 0.989 332 E CA 0.888 57.212 56.400 -0.127 0.000 0.800 332 E CB -0.029 29.612 29.700 -0.099 0.000 0.746 332 E HN 0.348 nan 8.360 nan 0.000 0.452 333 K N 0.018 120.205 120.400 -0.354 0.000 2.063 333 K HA -0.121 4.172 4.320 -0.044 0.000 0.208 333 K C 0.111 176.215 176.600 -0.827 0.000 1.048 333 K CA 1.017 56.927 56.287 -0.628 0.000 0.928 333 K CB 0.077 32.066 32.500 -0.852 0.000 0.713 333 K HN -0.088 nan 8.250 nan 0.000 0.442 334 F N 0.000 119.701 119.950 -0.415 0.000 2.286 334 F HA 0.000 4.501 4.527 -0.044 0.000 0.279 334 F CA 0.000 57.714 58.000 -0.477 0.000 1.383 334 F CB 0.000 38.452 39.000 -0.913 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574