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_B DATA FIRST_RESID 6 DATA SEQUENCE SKLIFVSMIT RHGDRAPFAN IENANYSWGT ELSELTPIGM NQEYNLGLQL DATA SEQUENCE RKRYIDKFGL LPEHYVDQSI YVLSSHTNRT VVSAQSLLMG LYPAGTGPLI DATA SEQUENCE XXGDPAIKDR 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 0.000 174.709 174.600 0.182 0.000 1.055 6 S CA 0.000 58.253 58.200 0.089 0.000 1.107 6 S CB 0.000 63.232 63.200 0.053 0.000 0.593 7 K N 0.940 121.482 120.400 0.237 0.000 2.464 7 K HA 0.826 5.146 4.320 0.002 0.000 0.253 7 K C -1.176 175.586 176.600 0.270 0.000 0.933 7 K CA -0.768 55.678 56.287 0.266 0.000 0.801 7 K CB 1.369 33.965 32.500 0.161 0.000 1.271 7 K HN 0.654 nan 8.250 nan 0.000 0.430 8 L N 3.154 124.494 121.223 0.195 0.000 2.410 8 L HA 0.471 4.812 4.340 0.002 0.000 0.273 8 L C 0.915 177.739 176.870 -0.078 0.000 1.144 8 L CA -0.007 54.695 54.840 -0.230 0.000 0.863 8 L CB 0.321 42.123 42.059 -0.429 0.000 1.140 8 L HN 0.826 nan 8.230 nan 0.000 0.463 9 I N 1.781 122.305 120.570 -0.077 0.000 4.403 9 I HA 0.473 4.644 4.170 0.002 0.000 0.331 9 I C -0.288 175.909 176.117 0.134 0.000 1.327 9 I CA -0.299 61.036 61.300 0.059 0.000 1.175 9 I CB 0.390 38.468 38.000 0.129 0.000 1.165 9 I HN 0.455 nan 8.210 nan 0.000 0.413 10 F N 0.885 120.748 119.950 -0.145 0.000 2.708 10 F HA 0.714 5.242 4.527 0.001 0.000 0.309 10 F C -1.993 173.684 175.800 -0.204 0.000 1.120 10 F CA -0.759 57.167 58.000 -0.124 0.000 0.978 10 F CB 1.847 40.816 39.000 -0.052 0.000 1.283 10 F HN -0.308 nan 8.300 nan 0.000 0.439 11 V N 3.299 122.527 119.914 -1.142 0.000 2.808 11 V HA 0.617 4.738 4.120 0.002 0.000 0.308 11 V C -1.007 174.532 176.094 -0.925 0.000 1.099 11 V CA -0.749 61.048 62.300 -0.838 0.000 0.920 11 V CB 1.990 33.297 31.823 -0.860 0.000 1.014 11 V HN 0.791 nan 8.190 nan 0.000 0.425 12 S N 5.301 120.799 115.700 -0.337 0.000 2.473 12 S HA 0.830 5.301 4.470 0.002 0.000 0.307 12 S C -0.782 173.820 174.600 0.003 0.000 1.094 12 S CA -0.520 57.640 58.200 -0.066 0.000 1.070 12 S CB 1.017 64.369 63.200 0.253 0.000 1.019 12 S HN 0.761 nan 8.310 nan 0.000 0.480 13 M N 5.806 125.437 119.600 0.051 0.000 2.457 13 M HA 0.628 5.109 4.480 0.002 0.000 0.300 13 M C -1.986 174.465 176.300 0.251 0.000 1.141 13 M CA -0.643 54.695 55.300 0.063 0.000 0.901 13 M CB 1.416 33.944 32.600 -0.120 0.000 1.687 13 M HN 0.628 nan 8.290 nan 0.000 0.449 14 I N 2.727 123.420 120.570 0.204 0.000 2.569 14 I HA 0.528 4.699 4.170 0.002 0.000 0.296 14 I C -0.286 175.935 176.117 0.173 0.000 1.028 14 I CA -0.697 60.752 61.300 0.249 0.000 1.082 14 I CB 2.503 40.603 38.000 0.166 0.000 1.264 14 I HN 0.746 nan 8.210 nan 0.000 0.429 15 T N 2.188 116.882 114.554 0.233 0.000 2.908 15 T HA 0.531 4.882 4.350 0.002 0.000 0.290 15 T C -0.455 174.274 174.700 0.049 0.000 1.034 15 T CA -0.950 61.221 62.100 0.118 0.000 1.010 15 T CB 2.210 71.168 68.868 0.149 0.000 1.068 15 T HN 0.612 nan 8.240 nan 0.000 0.481 16 R N 1.050 121.532 120.500 -0.031 0.000 2.459 16 R HA 0.371 4.712 4.340 0.002 0.000 0.281 16 R C 0.339 176.562 176.300 -0.128 0.000 1.050 16 R CA -0.541 55.467 56.100 -0.153 0.000 1.055 16 R CB 0.413 30.578 30.300 -0.226 0.000 1.045 16 R HN 0.993 nan 8.270 nan 0.000 0.495 17 H N 0.768 119.834 119.070 -0.008 0.000 2.703 17 H HA 0.347 4.904 4.556 0.002 0.000 0.377 17 H C 0.527 175.947 175.328 0.153 0.000 1.392 17 H CA -0.177 55.887 56.048 0.027 0.000 1.458 17 H CB 0.173 29.914 29.762 -0.034 0.000 1.529 17 H HN 0.709 nan 8.280 nan 0.000 0.619 18 G N -0.968 108.007 108.800 0.290 0.000 2.543 18 G HA2 0.146 4.107 3.960 0.002 0.000 0.290 18 G HA3 0.146 4.107 3.960 0.002 0.000 0.290 18 G C -0.749 174.121 174.900 -0.049 0.000 1.310 18 G CA -0.547 44.650 45.100 0.162 0.000 1.025 18 G HN 0.938 nan 8.290 nan 0.000 0.502 19 D N -0.921 119.157 120.400 -0.537 0.000 2.648 19 D HA 0.256 4.897 4.640 0.002 0.000 0.229 19 D C 0.541 176.583 176.300 -0.430 0.000 1.119 19 D CA 0.678 54.115 54.000 -0.939 0.000 0.850 19 D CB 0.355 40.882 40.800 -0.455 0.000 1.169 19 D HN 0.570 nan 8.370 nan 0.000 0.489 20 R N 2.111 122.369 120.500 -0.403 0.000 2.668 20 R HA 0.712 5.053 4.340 0.002 0.000 0.272 20 R C -1.454 174.683 176.300 -0.273 0.000 1.019 20 R CA -0.941 55.035 56.100 -0.207 0.000 0.894 20 R CB 0.907 31.121 30.300 -0.143 0.000 1.228 20 R HN 0.261 nan 8.270 nan 0.000 0.460 21 A N 3.572 126.222 122.820 -0.284 0.000 2.524 21 A HA 0.387 4.708 4.320 0.002 0.000 0.250 21 A C -2.054 175.216 177.584 -0.523 0.000 1.078 21 A CA -1.147 50.574 52.037 -0.527 0.000 0.761 21 A CB -0.514 18.314 19.000 -0.286 0.000 1.012 21 A HN 0.638 nan 8.150 nan 0.000 0.500 22 P HA 0.183 nan 4.420 nan 0.000 0.268 22 P C 0.849 178.004 177.300 -0.242 0.000 1.208 22 P CA 0.612 63.454 63.100 -0.430 0.000 0.777 22 P CB 0.229 31.638 31.700 -0.485 0.000 0.875 23 F N 0.324 120.203 119.950 -0.118 0.000 2.270 23 F HA 0.323 4.851 4.527 0.002 0.000 0.295 23 F C 1.351 177.146 175.800 -0.008 0.000 1.087 23 F CA 0.667 58.631 58.000 -0.059 0.000 1.365 23 F CB -1.019 37.940 39.000 -0.069 0.000 1.056 23 F HN 0.569 nan 8.300 nan 0.000 0.506 24 A N -0.118 122.704 122.820 0.003 0.000 2.271 24 A HA 0.581 4.902 4.320 0.002 0.000 0.288 24 A C -0.266 177.393 177.584 0.125 0.000 1.094 24 A CA -0.207 51.864 52.037 0.055 0.000 0.828 24 A CB 0.450 19.483 19.000 0.055 0.000 1.091 24 A HN 0.496 nan 8.150 nan 0.000 0.493 25 N N -0.828 117.964 118.700 0.153 0.000 2.525 25 N HA 0.432 5.173 4.740 0.002 0.000 0.270 25 N C -1.520 174.086 175.510 0.160 0.000 1.321 25 N CA -0.553 52.638 53.050 0.236 0.000 0.797 25 N CB 1.369 40.015 38.487 0.265 0.000 1.529 25 N HN 0.493 nan 8.380 nan 0.000 0.491 26 I N 2.305 122.976 120.570 0.168 0.000 2.337 26 I HA 0.092 4.263 4.170 0.002 0.000 0.291 26 I C 1.559 177.670 176.117 -0.010 0.000 1.046 26 I CA -0.029 61.310 61.300 0.066 0.000 1.324 26 I CB 0.820 38.852 38.000 0.054 0.000 1.409 26 I HN 0.543 nan 8.210 nan 0.000 0.494 27 E N 3.901 124.103 120.200 0.003 0.000 2.085 27 E HA -0.198 4.153 4.350 0.002 0.000 0.194 27 E C 0.757 177.328 176.600 -0.047 0.000 0.994 27 E CA 1.198 57.592 56.400 -0.011 0.000 0.801 27 E CB 0.017 29.720 29.700 0.006 0.000 0.743 27 E HN 0.578 nan 8.360 nan 0.000 0.453 28 N N 0.073 118.740 118.700 -0.054 0.000 2.362 28 N HA 0.134 4.875 4.740 0.002 0.000 0.204 28 N C -0.642 174.785 175.510 -0.138 0.000 1.166 28 N CA 0.188 53.196 53.050 -0.070 0.000 0.831 28 N CB 0.776 39.241 38.487 -0.036 0.000 1.008 28 N HN 0.057 nan 8.380 nan 0.000 0.472 29 A N -0.737 121.948 122.820 -0.225 0.000 2.435 29 A HA 0.724 5.045 4.320 0.002 0.000 0.296 29 A C 0.270 177.628 177.584 -0.377 0.000 1.147 29 A CA -0.430 51.357 52.037 -0.417 0.000 0.775 29 A CB 0.420 18.910 19.000 -0.850 0.000 1.340 29 A HN 0.241 nan 8.150 nan 0.000 0.427 30 N N 0.387 118.849 118.700 -0.398 0.000 2.699 30 N HA 0.480 5.221 4.740 0.002 0.000 0.317 30 N C -0.884 174.497 175.510 -0.216 0.000 1.661 30 N CA -0.405 52.501 53.050 -0.240 0.000 0.979 30 N CB -0.007 38.393 38.487 -0.145 0.000 1.329 30 N HN 0.474 nan 8.380 nan 0.000 0.497 31 Y N 0.357 120.488 120.300 -0.281 0.000 2.377 31 Y HA 0.553 5.104 4.550 0.002 0.000 0.330 31 Y C 0.935 176.366 175.900 -0.781 0.000 1.108 31 Y CA -0.937 56.808 58.100 -0.591 0.000 1.308 31 Y CB 1.122 39.104 38.460 -0.797 0.000 1.216 31 Y HN 0.295 nan 8.280 nan 0.000 0.518 32 S N 2.123 117.438 115.700 -0.642 0.000 2.600 32 S HA 0.487 4.958 4.470 0.002 0.000 0.300 32 S C -0.477 173.687 174.600 -0.726 0.000 1.087 32 S CA -0.641 57.192 58.200 -0.612 0.000 0.965 32 S CB 0.621 63.675 63.200 -0.243 0.000 1.089 32 S HN 0.720 nan 8.310 nan 0.000 0.496 33 W N 1.069 122.353 121.300 -0.026 0.000 2.714 33 W HA 0.358 5.018 4.660 0.001 0.000 0.353 33 W C 1.556 178.056 176.519 -0.031 0.000 0.999 33 W CA -0.304 56.989 57.345 -0.086 0.000 1.629 33 W CB 0.286 29.677 29.460 -0.114 0.000 1.106 33 W HN 1.017 nan 8.180 nan 0.000 0.545 34 G N 1.044 109.936 108.800 0.153 0.000 2.184 34 G HA2 -0.293 3.668 3.960 0.002 0.000 0.264 34 G HA3 -0.293 3.668 3.960 0.002 0.000 0.264 34 G C 0.202 175.164 174.900 0.104 0.000 0.975 34 G CA 1.025 46.194 45.100 0.115 0.000 0.642 34 G HN 0.281 nan 8.290 nan 0.000 0.536 35 T N -1.114 113.517 114.554 0.129 0.000 2.711 35 T HA 0.502 4.853 4.350 0.002 0.000 0.302 35 T C -1.097 173.659 174.700 0.093 0.000 1.373 35 T CA -0.121 62.028 62.100 0.082 0.000 1.000 35 T CB 1.356 70.253 68.868 0.048 0.000 1.483 35 T HN 0.107 nan 8.240 nan 0.000 0.499 36 E N 1.411 121.641 120.200 0.051 0.000 2.392 36 E HA 0.297 4.648 4.350 0.002 0.000 0.259 36 E C 0.068 176.688 176.600 0.033 0.000 1.108 36 E CA -0.276 56.153 56.400 0.048 0.000 0.916 36 E CB 0.349 30.062 29.700 0.022 0.000 0.989 36 E HN 0.535 nan 8.360 nan 0.000 0.432 37 L N 1.303 122.549 121.223 0.039 0.000 2.525 37 L HA -0.112 4.229 4.340 0.002 0.000 0.278 37 L C 1.088 177.927 176.870 -0.051 0.000 1.218 37 L CA 0.434 55.269 54.840 -0.008 0.000 0.878 37 L CB -0.083 41.984 42.059 0.014 0.000 1.127 37 L HN 0.631 nan 8.230 nan 0.000 0.492 38 S N -0.697 114.942 115.700 -0.102 0.000 2.691 38 S HA -0.144 4.327 4.470 0.002 0.000 0.262 38 S C 0.348 174.881 174.600 -0.111 0.000 1.284 38 S CA 0.993 59.131 58.200 -0.103 0.000 1.372 38 S CB -0.840 62.316 63.200 -0.073 0.000 1.693 38 S HN 0.766 nan 8.310 nan 0.000 0.647 39 E N 0.699 120.845 120.200 -0.090 0.000 2.343 39 E HA 0.378 4.729 4.350 0.002 0.000 0.269 39 E C 0.108 176.650 176.600 -0.096 0.000 1.047 39 E CA -0.592 55.759 56.400 -0.082 0.000 0.874 39 E CB 0.650 30.323 29.700 -0.045 0.000 1.033 39 E HN 0.335 nan 8.360 nan 0.000 0.409 40 L N 2.597 123.762 121.223 -0.097 0.000 2.499 40 L HA -0.001 4.340 4.340 0.002 0.000 0.273 40 L C 0.678 177.517 176.870 -0.053 0.000 1.195 40 L CA 0.491 55.280 54.840 -0.086 0.000 0.882 40 L CB 0.336 42.351 42.059 -0.072 0.000 1.133 40 L HN 0.569 nan 8.230 nan 0.000 0.483 41 T N 2.065 116.593 114.554 -0.044 0.000 2.847 41 T HA 0.398 4.749 4.350 0.002 0.000 0.279 41 T C -1.845 172.844 174.700 -0.018 0.000 0.984 41 T CA -1.471 60.631 62.100 0.003 0.000 0.988 41 T CB 0.878 69.794 68.868 0.081 0.000 1.040 41 T HN 0.484 nan 8.240 nan 0.000 0.528 42 P HA 0.038 nan 4.420 nan 0.000 0.217 42 P C 1.637 178.909 177.300 -0.047 0.000 1.150 42 P CA 0.766 63.847 63.100 -0.032 0.000 0.832 42 P CB -0.113 31.571 31.700 -0.027 0.000 0.787 43 I N -0.688 119.843 120.570 -0.065 0.000 2.163 43 I HA -0.223 3.948 4.170 0.002 0.000 0.243 43 I C 2.448 178.522 176.117 -0.072 0.000 1.085 43 I CA 1.924 63.168 61.300 -0.094 0.000 1.347 43 I CB -1.105 36.787 38.000 -0.180 0.000 1.044 43 I HN 0.026 nan 8.210 nan 0.000 0.408 44 G N 0.358 109.111 108.800 -0.078 0.000 2.422 44 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 44 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 44 G C 1.706 176.594 174.900 -0.019 0.000 1.146 44 G CA 0.553 45.612 45.100 -0.068 0.000 0.769 44 G HN 0.246 nan 8.290 nan 0.000 0.547 45 M N 0.413 120.000 119.600 -0.021 0.000 2.117 45 M HA -0.068 4.413 4.480 0.002 0.000 0.262 45 M C 2.409 178.728 176.300 0.032 0.000 1.065 45 M CA 1.246 56.543 55.300 -0.006 0.000 1.114 45 M CB -0.423 32.157 32.600 -0.035 0.000 1.361 45 M HN 0.291 nan 8.290 nan 0.000 0.408 46 N N 0.285 118.995 118.700 0.018 0.000 2.188 46 N HA -0.187 4.554 4.740 0.002 0.000 0.184 46 N C 1.655 177.225 175.510 0.100 0.000 1.018 46 N CA 1.342 54.433 53.050 0.069 0.000 0.858 46 N CB 0.050 38.549 38.487 0.020 0.000 0.989 46 N HN 0.512 nan 8.380 nan 0.000 0.426 47 Q N 0.227 120.051 119.800 0.040 0.000 2.061 47 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 47 Q C 1.768 177.783 176.000 0.025 0.000 0.984 47 Q CA 1.232 57.050 55.803 0.024 0.000 0.846 47 Q CB 0.031 28.777 28.738 0.013 0.000 0.902 47 Q HN 0.374 nan 8.270 nan 0.000 0.421 48 E N -0.097 120.129 120.200 0.042 0.000 2.106 48 E HA -0.179 4.172 4.350 0.002 0.000 0.192 48 E C 1.769 178.390 176.600 0.034 0.000 0.984 48 E CA 0.805 57.224 56.400 0.033 0.000 0.806 48 E CB -0.273 29.458 29.700 0.051 0.000 0.750 48 E HN 0.441 nan 8.360 nan 0.000 0.458 49 Y N 2.611 122.887 120.300 -0.039 0.000 2.181 49 Y HA -0.170 4.381 4.550 0.002 0.000 0.288 49 Y C 1.834 177.706 175.900 -0.048 0.000 1.146 49 Y CA 1.611 59.685 58.100 -0.043 0.000 1.164 49 Y CB -0.245 38.192 38.460 -0.039 0.000 0.982 49 Y HN -0.037 nan 8.280 nan 0.000 0.515 50 N N 0.506 119.105 118.700 -0.167 0.000 2.244 50 N HA -0.153 4.588 4.740 0.002 0.000 0.183 50 N C 1.858 177.228 175.510 -0.232 0.000 1.016 50 N CA 1.318 54.216 53.050 -0.254 0.000 0.866 50 N CB -0.533 37.910 38.487 -0.073 0.000 0.980 50 N HN 0.431 nan 8.380 nan 0.000 0.430 51 L N 1.209 122.336 121.223 -0.161 0.000 2.046 51 L HA 0.009 4.350 4.340 0.002 0.000 0.208 51 L C 2.089 178.844 176.870 -0.192 0.000 1.077 51 L CA 1.796 56.543 54.840 -0.155 0.000 0.747 51 L CB -1.230 40.758 42.059 -0.119 0.000 0.896 51 L HN 0.112 nan 8.230 nan 0.000 0.432 52 G N -0.226 108.446 108.800 -0.214 0.000 2.476 52 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 52 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 52 G C 1.643 176.383 174.900 -0.267 0.000 1.164 52 G CA 1.222 46.188 45.100 -0.224 0.000 0.768 52 G HN 0.454 nan 8.290 nan 0.000 0.560 53 L N 0.127 121.128 121.223 -0.370 0.000 2.046 53 L HA -0.115 4.226 4.340 0.002 0.000 0.208 53 L C 3.667 180.401 176.870 -0.226 0.000 1.077 53 L CA 1.815 56.460 54.840 -0.326 0.000 0.747 53 L CB -0.876 40.945 42.059 -0.396 0.000 0.896 53 L HN 0.459 nan 8.230 nan 0.000 0.432 54 Q N 0.312 119.988 119.800 -0.208 0.000 2.124 54 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 54 Q C 2.103 178.001 176.000 -0.170 0.000 0.977 54 Q CA 1.837 57.537 55.803 -0.172 0.000 0.850 54 Q CB -1.016 27.628 28.738 -0.157 0.000 0.901 54 Q HN 0.579 nan 8.270 nan 0.000 0.429 55 L N -0.482 120.649 121.223 -0.154 0.000 2.093 55 L HA -0.134 4.207 4.340 0.002 0.000 0.208 55 L C 2.911 179.730 176.870 -0.085 0.000 1.085 55 L CA 1.655 56.440 54.840 -0.092 0.000 0.755 55 L CB -0.296 41.737 42.059 -0.044 0.000 0.904 55 L HN 0.469 nan 8.230 nan 0.000 0.435 56 R N 0.793 121.203 120.500 -0.149 0.000 2.073 56 R HA -0.172 4.169 4.340 0.002 0.000 0.234 56 R C 2.258 178.479 176.300 -0.131 0.000 1.134 56 R CA 1.439 57.435 56.100 -0.172 0.000 0.952 56 R CB -0.014 30.147 30.300 -0.233 0.000 0.850 56 R HN 0.238 nan 8.270 nan 0.000 0.433 57 K N -0.222 120.093 120.400 -0.141 0.000 2.147 57 K HA -0.191 4.130 4.320 0.002 0.000 0.205 57 K C 2.278 178.797 176.600 -0.135 0.000 1.049 57 K CA 1.537 57.747 56.287 -0.128 0.000 0.936 57 K CB -0.104 32.319 32.500 -0.129 0.000 0.722 57 K HN 0.190 nan 8.250 nan 0.000 0.446 58 R N -0.170 120.221 120.500 -0.183 0.000 2.052 58 R HA -0.061 4.280 4.340 0.002 0.000 0.224 58 R C 1.614 177.849 176.300 -0.108 0.000 1.149 58 R CA 1.140 57.089 56.100 -0.252 0.000 0.962 58 R CB -0.056 29.931 30.300 -0.521 0.000 0.856 58 R HN 0.115 nan 8.270 nan 0.000 0.433 59 Y N -0.190 120.174 120.300 0.108 0.000 2.517 59 Y HA 0.170 4.721 4.550 0.001 0.000 0.281 59 Y C 1.700 177.647 175.900 0.078 0.000 1.125 59 Y CA 0.321 58.492 58.100 0.117 0.000 1.283 59 Y CB 0.252 38.704 38.460 -0.014 0.000 1.042 59 Y HN 0.082 nan 8.280 nan 0.000 0.547 60 I N -1.015 119.628 120.570 0.122 0.000 2.900 60 I HA -0.101 4.070 4.170 0.002 0.000 0.251 60 I C 1.628 177.767 176.117 0.037 0.000 1.102 60 I CA 0.573 61.909 61.300 0.060 0.000 1.457 60 I CB -0.024 37.949 38.000 -0.044 0.000 1.285 60 I HN -0.073 nan 8.210 nan 0.000 0.459 61 D N 1.645 122.035 120.400 -0.015 0.000 2.084 61 D HA -0.154 4.486 4.640 0.002 0.000 0.196 61 D C 2.261 178.533 176.300 -0.046 0.000 0.985 61 D CA 1.967 55.946 54.000 -0.036 0.000 0.826 61 D CB -0.174 40.587 40.800 -0.065 0.000 0.978 61 D HN 0.245 nan 8.370 nan 0.000 0.456 62 K N 0.435 120.785 120.400 -0.083 0.000 2.020 62 K HA -0.001 4.320 4.320 0.002 0.000 0.206 62 K C 2.098 178.580 176.600 -0.197 0.000 1.038 62 K CA 0.837 57.004 56.287 -0.201 0.000 0.947 62 K CB -1.336 30.950 32.500 -0.358 0.000 0.744 62 K HN 0.081 nan 8.250 nan 0.000 0.442 63 F N 0.487 120.451 119.950 0.023 0.000 2.416 63 F HA 0.239 4.767 4.527 0.001 0.000 0.296 63 F C 1.937 177.784 175.800 0.078 0.000 1.099 63 F CA 0.778 58.826 58.000 0.079 0.000 1.427 63 F CB -0.089 38.995 39.000 0.140 0.000 1.079 63 F HN 0.441 nan 8.300 nan 0.000 0.536 64 G N 1.034 109.970 108.800 0.226 0.000 2.258 64 G HA2 -0.338 3.623 3.960 0.002 0.000 0.274 64 G HA3 -0.338 3.623 3.960 0.002 0.000 0.274 64 G C 1.099 176.101 174.900 0.170 0.000 1.021 64 G CA 0.587 45.783 45.100 0.159 0.000 0.798 64 G HN 0.435 nan 8.290 nan 0.000 0.507 65 L N -0.975 120.373 121.223 0.207 0.000 2.046 65 L HA 0.367 4.708 4.340 0.002 0.000 0.208 65 L C 1.357 178.294 176.870 0.111 0.000 1.077 65 L CA 1.681 56.601 54.840 0.133 0.000 0.747 65 L CB -0.032 42.075 42.059 0.080 0.000 0.896 65 L HN 0.393 nan 8.230 nan 0.000 0.432 66 L N 0.370 121.675 121.223 0.136 0.000 2.334 66 L HA 0.474 4.815 4.340 0.002 0.000 0.273 66 L C -2.165 174.802 176.870 0.163 0.000 1.013 66 L CA -2.165 52.769 54.840 0.157 0.000 0.816 66 L CB 1.374 43.555 42.059 0.203 0.000 1.278 66 L HN -0.064 nan 8.230 nan 0.000 0.431 67 P HA 0.183 nan 4.420 nan 0.000 0.278 67 P C -0.231 177.211 177.300 0.237 0.000 1.266 67 P CA -0.441 62.768 63.100 0.181 0.000 0.807 67 P CB 0.849 32.648 31.700 0.165 0.000 1.094 68 E N -1.333 118.959 120.200 0.154 0.000 2.274 68 E HA -0.080 4.271 4.350 0.002 0.000 0.194 68 E C 0.220 176.800 176.600 -0.033 0.000 0.996 68 E CA 0.852 57.250 56.400 -0.003 0.000 0.840 68 E CB -0.100 29.524 29.700 -0.126 0.000 0.772 68 E HN 0.499 nan 8.360 nan 0.000 0.491 69 H N -0.756 118.505 119.070 0.320 0.000 2.489 69 H HA 0.084 4.640 4.556 0.001 0.000 0.343 69 H C -1.071 174.316 175.328 0.098 0.000 1.086 69 H CA -0.940 55.263 56.048 0.259 0.000 1.198 69 H CB 0.875 30.716 29.762 0.131 0.000 1.490 69 H HN 0.035 nan 8.280 nan 0.000 0.504 70 Y N 2.832 122.976 120.300 -0.260 0.000 2.632 70 Y HA 0.035 4.586 4.550 0.001 0.000 0.329 70 Y C -0.400 175.373 175.900 -0.211 0.000 1.174 70 Y CA 0.010 57.712 58.100 -0.663 0.000 1.469 70 Y CB 0.337 38.249 38.460 -0.913 0.000 1.242 70 Y HN 0.302 nan 8.280 nan 0.000 0.540 71 V N 7.346 126.734 119.914 -0.876 0.000 2.383 71 V HA 0.096 4.217 4.120 0.002 0.000 0.275 71 V C -0.264 175.274 176.094 -0.928 0.000 1.036 71 V CA -1.004 60.923 62.300 -0.621 0.000 0.889 71 V CB 0.958 32.589 31.823 -0.320 0.000 0.985 71 V HN 0.703 nan 8.190 nan 0.000 0.459 72 D N 4.619 124.751 120.400 -0.447 0.000 2.488 72 D HA 0.090 4.731 4.640 0.002 0.000 0.238 72 D C 0.881 177.115 176.300 -0.109 0.000 1.138 72 D CA 0.530 54.428 54.000 -0.170 0.000 0.873 72 D CB 0.549 41.349 40.800 0.000 0.000 1.183 72 D HN 0.679 nan 8.370 nan 0.000 0.458 73 Q N -0.069 119.773 119.800 0.070 0.000 2.460 73 Q HA -0.237 4.103 4.340 0.002 0.000 0.248 73 Q C 0.960 177.044 176.000 0.139 0.000 0.847 73 Q CA 1.013 56.902 55.803 0.144 0.000 1.214 73 Q CB -1.897 26.831 28.738 -0.017 0.000 1.523 73 Q HN 0.593 nan 8.270 nan 0.000 0.602 74 S N -0.810 114.932 115.700 0.071 0.000 2.478 74 S HA 0.229 4.700 4.470 0.002 0.000 0.222 74 S C 0.759 175.571 174.600 0.354 0.000 1.008 74 S CA 0.108 58.378 58.200 0.116 0.000 0.928 74 S CB 0.442 63.577 63.200 -0.109 0.000 0.781 74 S HN 0.377 nan 8.310 nan 0.000 0.518 75 I N 1.257 122.088 120.570 0.435 0.000 2.466 75 I HA 0.398 4.569 4.170 0.002 0.000 0.289 75 I C -1.487 174.718 176.117 0.146 0.000 1.026 75 I CA -1.007 60.472 61.300 0.298 0.000 1.078 75 I CB 1.928 40.107 38.000 0.299 0.000 1.249 75 I HN 0.126 nan 8.210 nan 0.000 0.429 76 Y N 7.023 127.101 120.300 -0.371 0.000 2.335 76 Y HA 0.600 5.151 4.550 0.002 0.000 0.339 76 Y C -0.857 174.828 175.900 -0.359 0.000 0.987 76 Y CA -0.600 57.182 58.100 -0.531 0.000 1.140 76 Y CB 1.193 39.020 38.460 -1.054 0.000 1.173 76 Y HN 0.236 nan 8.280 nan 0.000 0.486 77 V N 8.041 127.454 119.914 -0.834 0.000 2.448 77 V HA 0.455 4.576 4.120 0.002 0.000 0.295 77 V C -1.107 174.458 176.094 -0.882 0.000 1.025 77 V CA -0.828 61.036 62.300 -0.727 0.000 0.859 77 V CB 1.432 32.991 31.823 -0.441 0.000 0.988 77 V HN 0.632 nan 8.190 nan 0.000 0.431 78 L N 4.186 124.964 121.223 -0.742 0.000 2.410 78 L HA 0.827 5.168 4.340 0.002 0.000 0.270 78 L C -0.343 176.352 176.870 -0.292 0.000 0.983 78 L CA 0.326 54.904 54.840 -0.437 0.000 0.822 78 L CB 2.193 44.147 42.059 -0.175 0.000 1.285 78 L HN 0.691 nan 8.230 nan 0.000 0.409 79 S N 1.891 117.474 115.700 -0.196 0.000 2.566 79 S HA 0.789 5.260 4.470 0.002 0.000 0.298 79 S C -0.368 174.220 174.600 -0.020 0.000 1.083 79 S CA -0.136 57.979 58.200 -0.142 0.000 0.978 79 S CB 1.245 64.332 63.200 -0.188 0.000 1.073 79 S HN 0.942 nan 8.310 nan 0.000 0.491 80 S N 1.880 117.603 115.700 0.038 0.000 2.587 80 S HA 0.139 4.609 4.470 0.002 0.000 0.260 80 S C 0.105 174.769 174.600 0.106 0.000 1.353 80 S CA 0.002 58.282 58.200 0.133 0.000 0.995 80 S CB -0.071 63.313 63.200 0.307 0.000 0.912 80 S HN 0.879 nan 8.310 nan 0.000 0.568 81 H N 1.082 120.182 119.070 0.051 0.000 2.768 81 H HA 0.368 4.926 4.556 0.002 0.000 0.219 81 H C 0.240 175.583 175.328 0.025 0.000 1.898 81 H CA 0.412 56.472 56.048 0.020 0.000 1.313 81 H CB -0.821 28.948 29.762 0.011 0.000 1.701 81 H HN 0.819 nan 8.280 nan 0.000 0.534 82 T N -1.538 113.013 114.554 -0.006 0.000 2.906 82 T HA 0.180 4.531 4.350 0.002 0.000 0.295 82 T C 0.981 175.621 174.700 -0.099 0.000 1.061 82 T CA -1.104 60.985 62.100 -0.019 0.000 1.000 82 T CB 1.430 70.332 68.868 0.057 0.000 1.103 82 T HN 0.206 nan 8.240 nan 0.000 0.486 83 N N 1.160 119.802 118.700 -0.098 0.000 2.149 83 N HA -0.123 4.618 4.740 0.002 0.000 0.188 83 N C 2.121 177.562 175.510 -0.114 0.000 1.019 83 N CA 1.649 54.635 53.050 -0.107 0.000 0.857 83 N CB -0.429 38.006 38.487 -0.085 0.000 0.997 83 N HN 0.802 nan 8.380 nan 0.000 0.426 84 R N 0.390 120.808 120.500 -0.138 0.000 2.092 84 R HA -0.023 4.318 4.340 0.002 0.000 0.231 84 R C 1.824 178.034 176.300 -0.151 0.000 1.119 84 R CA 1.775 57.765 56.100 -0.185 0.000 0.970 84 R CB -1.057 29.035 30.300 -0.347 0.000 0.864 84 R HN 0.269 nan 8.270 nan 0.000 0.440 85 T N -0.954 113.509 114.554 -0.151 0.000 2.896 85 T HA 0.041 4.392 4.350 0.002 0.000 0.263 85 T C 2.120 176.754 174.700 -0.110 0.000 1.050 85 T CA 0.853 62.880 62.100 -0.122 0.000 1.140 85 T CB -0.383 68.382 68.868 -0.172 0.000 0.877 85 T HN 0.044 nan 8.240 nan 0.000 0.457 86 V N 1.556 121.397 119.914 -0.121 0.000 2.261 86 V HA -0.127 3.994 4.120 0.002 0.000 0.246 86 V C 2.933 178.967 176.094 -0.101 0.000 1.047 86 V CA 1.434 63.657 62.300 -0.128 0.000 1.015 86 V CB -0.738 31.001 31.823 -0.140 0.000 0.642 86 V HN 0.370 nan 8.190 nan 0.000 0.446 87 V N -0.116 119.745 119.914 -0.088 0.000 2.490 87 V HA -0.233 3.888 4.120 0.002 0.000 0.250 87 V C 2.555 178.625 176.094 -0.040 0.000 1.061 87 V CA 2.207 64.465 62.300 -0.069 0.000 1.064 87 V CB -0.602 31.179 31.823 -0.070 0.000 0.670 87 V HN 0.547 nan 8.190 nan 0.000 0.461 88 S N 0.229 115.916 115.700 -0.022 0.000 2.368 88 S HA -0.160 4.311 4.470 0.002 0.000 0.225 88 S C 2.237 176.871 174.600 0.056 0.000 1.030 88 S CA 1.419 59.637 58.200 0.030 0.000 0.999 88 S CB -0.447 62.797 63.200 0.074 0.000 0.844 88 S HN 0.663 nan 8.310 nan 0.000 0.459 89 A N 1.213 124.049 122.820 0.027 0.000 1.902 89 A HA -0.149 4.172 4.320 0.002 0.000 0.217 89 A C 2.115 179.729 177.584 0.050 0.000 1.181 89 A CA 1.281 53.364 52.037 0.077 0.000 0.623 89 A CB -0.639 18.276 19.000 -0.141 0.000 0.818 89 A HN 0.468 nan 8.150 nan 0.000 0.443 90 Q N -0.218 119.567 119.800 -0.024 0.000 2.061 90 Q HA -0.160 4.181 4.340 0.002 0.000 0.204 90 Q C 2.472 178.458 176.000 -0.023 0.000 0.984 90 Q CA 1.975 57.750 55.803 -0.048 0.000 0.846 90 Q CB -0.178 28.512 28.738 -0.081 0.000 0.902 90 Q HN 0.689 nan 8.270 nan 0.000 0.421 91 S N 1.125 116.823 115.700 -0.002 0.000 2.368 91 S HA -0.136 4.335 4.470 0.002 0.000 0.224 91 S C 1.884 176.535 174.600 0.084 0.000 1.029 91 S CA 0.848 59.068 58.200 0.033 0.000 0.988 91 S CB -0.296 62.924 63.200 0.033 0.000 0.838 91 S HN 0.370 nan 8.310 nan 0.000 0.462 92 L N 1.406 122.666 121.223 0.062 0.000 2.046 92 L HA -0.069 4.272 4.340 0.002 0.000 0.208 92 L C 1.944 178.819 176.870 0.009 0.000 1.077 92 L CA 1.404 56.256 54.840 0.019 0.000 0.747 92 L CB -0.267 41.795 42.059 0.005 0.000 0.896 92 L HN 0.279 nan 8.230 nan 0.000 0.432 93 L N -0.865 120.383 121.223 0.042 0.000 2.275 93 L HA -0.185 4.156 4.340 0.002 0.000 0.215 93 L C 2.460 179.368 176.870 0.062 0.000 1.119 93 L CA 0.601 55.467 54.840 0.044 0.000 0.790 93 L CB -0.403 41.667 42.059 0.019 0.000 0.919 93 L HN 0.369 nan 8.230 nan 0.000 0.443 94 M N -0.658 118.982 119.600 0.067 0.000 2.557 94 M HA -0.026 4.454 4.480 0.002 0.000 0.259 94 M C 2.046 178.491 176.300 0.242 0.000 1.086 94 M CA 1.132 56.504 55.300 0.120 0.000 1.096 94 M CB -0.852 31.782 32.600 0.056 0.000 1.424 94 M HN 0.301 nan 8.290 nan 0.000 0.488 95 G N -0.418 108.445 108.800 0.106 0.000 2.490 95 G HA2 -0.055 3.906 3.960 0.002 0.000 0.211 95 G HA3 -0.055 3.906 3.960 0.002 0.000 0.211 95 G C 1.383 176.183 174.900 -0.166 0.000 1.159 95 G CA -0.055 44.937 45.100 -0.181 0.000 0.819 95 G HN 0.341 nan 8.290 nan 0.000 0.539 96 L N -0.570 120.574 121.223 -0.132 0.000 2.046 96 L HA 0.197 4.538 4.340 0.002 0.000 0.208 96 L C 0.150 176.767 176.870 -0.423 0.000 1.077 96 L CA 1.093 55.790 54.840 -0.238 0.000 0.747 96 L CB -0.188 41.787 42.059 -0.140 0.000 0.896 96 L HN 0.220 nan 8.230 nan 0.000 0.432 97 Y N 0.340 120.643 120.300 0.005 0.000 2.787 97 Y HA 0.420 4.971 4.550 0.002 0.000 0.352 97 Y C -2.242 173.700 175.900 0.070 0.000 1.027 97 Y CA -2.936 55.185 58.100 0.034 0.000 1.219 97 Y CB 0.261 38.747 38.460 0.044 0.000 1.110 97 Y HN 0.097 nan 8.280 nan 0.000 0.614 98 P HA 0.252 nan 4.420 nan 0.000 0.278 98 P C -0.200 177.248 177.300 0.247 0.000 1.266 98 P CA -0.544 62.685 63.100 0.216 0.000 0.807 98 P CB 0.860 32.666 31.700 0.178 0.000 1.094 99 A N 0.255 123.263 122.820 0.313 0.000 2.587 99 A HA 0.348 4.669 4.320 0.002 0.000 0.235 99 A C 1.458 179.114 177.584 0.121 0.000 1.044 99 A CA 1.196 53.380 52.037 0.244 0.000 0.754 99 A CB -1.748 17.368 19.000 0.193 0.000 0.968 99 A HN 0.911 nan 8.150 nan 0.000 0.509 100 G N 0.851 109.696 108.800 0.074 0.000 2.259 100 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 100 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 100 G C 0.981 175.959 174.900 0.130 0.000 1.001 100 G CA 0.966 46.110 45.100 0.073 0.000 0.627 100 G HN 2.089 nan 8.290 nan 0.000 0.501 101 T N -0.672 113.983 114.554 0.168 0.000 3.023 101 T HA 0.544 4.894 4.350 0.002 0.000 0.253 101 T C 1.538 176.427 174.700 0.314 0.000 1.038 101 T CA 1.280 63.525 62.100 0.242 0.000 0.962 101 T CB 0.628 69.591 68.868 0.159 0.000 1.018 101 T HN 1.367 nan 8.240 nan 0.000 0.521 102 G N 2.518 111.448 108.800 0.217 0.000 2.683 102 G HA2 0.503 4.464 3.960 0.002 0.000 0.260 102 G HA3 0.503 4.464 3.960 0.002 0.000 0.260 102 G C -2.709 172.275 174.900 0.140 0.000 1.238 102 G CA -1.248 43.959 45.100 0.179 0.000 0.934 102 G HN 0.228 nan 8.290 nan 0.000 0.534 103 P HA 0.324 nan 4.420 nan 0.000 0.274 103 P C -0.452 176.872 177.300 0.041 0.000 1.237 103 P CA -0.219 62.921 63.100 0.066 0.000 0.793 103 P CB 0.790 32.526 31.700 0.060 0.000 0.977 104 L N 1.598 122.833 121.223 0.019 0.000 2.319 104 L HA 0.631 4.972 4.340 0.002 0.000 0.267 104 L C 0.471 177.343 176.870 0.004 0.000 1.011 104 L CA -0.972 53.872 54.840 0.007 0.000 0.818 104 L CB 1.337 43.392 42.059 -0.006 0.000 1.316 104 L HN 0.330 nan 8.230 nan 0.000 0.432 109 D N 0.925 121.321 120.400 -0.006 0.000 2.228 109 D HA 0.471 5.112 4.640 0.002 0.000 0.247 109 D C -2.477 173.820 176.300 -0.005 0.000 0.995 109 D CA -1.312 52.684 54.000 -0.007 0.000 0.903 109 D CB 2.606 43.402 40.800 -0.007 0.000 1.205 109 D HN -0.000 nan 8.370 nan 0.000 0.459 110 P HA 0.101 nan 4.420 nan 0.000 0.268 110 P C -0.010 177.288 177.300 -0.003 0.000 1.204 110 P CA -0.078 63.017 63.100 -0.010 0.000 0.768 110 P CB 0.778 32.459 31.700 -0.033 0.000 0.842 111 A N 4.233 127.059 122.820 0.011 0.000 1.969 111 A HA 0.006 4.327 4.320 0.002 0.000 0.218 111 A C 0.862 178.458 177.584 0.020 0.000 1.169 111 A CA 1.360 53.408 52.037 0.019 0.000 0.635 111 A CB -0.581 18.438 19.000 0.031 0.000 0.810 111 A HN 0.548 nan 8.150 nan 0.000 0.445 112 I N -1.372 119.209 120.570 0.017 0.000 2.686 112 I HA 0.209 4.380 4.170 0.002 0.000 0.295 112 I C -0.174 175.910 176.117 -0.055 0.000 1.114 112 I CA -0.951 60.360 61.300 0.019 0.000 1.038 112 I CB 2.111 40.165 38.000 0.090 0.000 1.238 112 I HN 0.069 nan 8.210 nan 0.000 0.420 113 K N 4.595 124.950 120.400 -0.075 0.000 2.543 113 K HA -0.127 4.194 4.320 0.002 0.000 0.279 113 K C -0.270 176.092 176.600 -0.396 0.000 1.001 113 K CA 0.879 57.068 56.287 -0.164 0.000 1.088 113 K CB 0.153 32.584 32.500 -0.115 0.000 0.863 113 K HN 0.678 nan 8.250 nan 0.000 0.488 114 D N 2.908 123.108 120.400 -0.334 0.000 3.076 114 D HA -0.202 4.439 4.640 0.002 0.000 0.218 114 D C -0.571 175.495 176.300 -0.391 0.000 1.156 114 D CA 1.230 54.977 54.000 -0.420 0.000 0.921 114 D CB -0.871 39.544 40.800 -0.640 0.000 1.113 114 D HN 0.869 nan 8.370 nan 0.000 0.418 115 R N -1.566 118.797 120.500 -0.228 0.000 3.333 115 R HA -0.226 4.115 4.340 0.002 0.000 0.256 115 R C -0.104 176.214 176.300 0.030 0.000 1.010 115 R CA 0.502 56.566 56.100 -0.061 0.000 0.680 115 R CB -1.850 28.453 30.300 0.004 0.000 1.102 115 R HN 0.134 nan 8.270 nan 0.000 0.440 116 F N 0.553 120.527 119.950 0.040 0.000 2.545 116 F HA 0.067 4.594 4.527 0.000 0.000 0.348 116 F C 1.240 177.065 175.800 0.042 0.000 1.163 116 F CA -0.008 58.015 58.000 0.039 0.000 1.331 116 F CB 0.400 39.411 39.000 0.019 0.000 1.138 116 F HN 0.096 nan 8.300 nan 0.000 0.602 117 Q N 4.627 124.581 119.800 0.257 0.000 2.394 117 Q HA 0.417 4.758 4.340 0.002 0.000 0.259 117 Q C -2.817 173.193 176.000 0.017 0.000 1.021 117 Q CA -2.288 53.588 55.803 0.123 0.000 0.805 117 Q CB 1.436 30.246 28.738 0.119 0.000 1.226 117 Q HN 0.112 nan 8.270 nan 0.000 0.476 118 P HA 0.254 nan 4.420 nan 0.000 0.276 118 P C -0.867 176.339 177.300 -0.157 0.000 1.235 118 P CA 0.136 63.204 63.100 -0.053 0.000 0.772 118 P CB 0.695 32.391 31.700 -0.007 0.000 0.871 119 I N 4.814 125.254 120.570 -0.217 0.000 2.512 119 I HA 0.302 4.473 4.170 0.002 0.000 0.287 119 I C -2.150 173.855 176.117 -0.185 0.000 1.069 119 I CA -2.496 58.601 61.300 -0.338 0.000 1.056 119 I CB 2.362 40.023 38.000 -0.565 0.000 1.229 119 I HN 0.177 nan 8.210 nan 0.000 0.429 120 P HA 0.339 nan 4.420 nan 0.000 0.271 120 P C -0.862 176.347 177.300 -0.153 0.000 1.216 120 P CA 0.064 63.110 63.100 -0.090 0.000 0.776 120 P CB 1.203 32.890 31.700 -0.022 0.000 0.881 121 I N 3.300 123.773 120.570 -0.162 0.000 2.418 121 I HA 0.290 4.461 4.170 0.002 0.000 0.287 121 I C 0.488 176.488 176.117 -0.196 0.000 1.008 121 I CA -0.764 60.399 61.300 -0.228 0.000 1.104 121 I CB 1.584 39.460 38.000 -0.206 0.000 1.264 121 I HN 0.087 nan 8.210 nan 0.000 0.438 122 M N 4.420 123.871 119.600 -0.250 0.000 2.342 122 M HA 0.392 4.873 4.480 0.002 0.000 0.332 122 M C 0.138 176.362 176.300 -0.127 0.000 1.166 122 M CA -0.445 54.767 55.300 -0.147 0.000 1.086 122 M CB 1.435 33.972 32.600 -0.106 0.000 1.541 122 M HN 0.588 nan 8.290 nan 0.000 0.462 123 T N 0.490 115.012 114.554 -0.054 0.000 2.823 123 T HA 0.719 5.070 4.350 0.002 0.000 0.279 123 T C 0.022 174.762 174.700 0.067 0.000 0.998 123 T CA -0.905 61.185 62.100 -0.017 0.000 0.994 123 T CB 1.132 69.969 68.868 -0.052 0.000 0.960 123 T HN 0.519 nan 8.240 nan 0.000 0.448 124 L N 2.708 123.984 121.223 0.088 0.000 2.474 124 L HA 0.339 4.680 4.340 0.002 0.000 0.259 124 L C 1.427 178.391 176.870 0.156 0.000 1.232 124 L CA -0.700 54.203 54.840 0.105 0.000 0.821 124 L CB 0.361 42.474 42.059 0.090 0.000 1.108 124 L HN 0.993 nan 8.230 nan 0.000 0.495 125 S N 0.295 116.027 115.700 0.054 0.000 2.593 125 S HA 0.270 4.741 4.470 0.002 0.000 0.269 125 S C 0.995 175.516 174.600 -0.132 0.000 1.334 125 S CA -0.260 57.893 58.200 -0.078 0.000 1.015 125 S CB 1.417 64.564 63.200 -0.090 0.000 0.912 125 S HN 0.684 nan 8.310 nan 0.000 0.541 126 A N 1.216 123.806 122.820 -0.383 0.000 2.024 126 A HA -0.106 4.215 4.320 0.002 0.000 0.220 126 A C 1.450 178.971 177.584 -0.104 0.000 1.164 126 A CA 1.698 53.608 52.037 -0.211 0.000 0.643 126 A CB -1.051 17.784 19.000 -0.276 0.000 0.806 126 A HN 0.972 nan 8.150 nan 0.000 0.451 127 D N -1.089 119.243 120.400 -0.114 0.000 2.339 127 D HA 0.152 4.793 4.640 0.002 0.000 0.217 127 D C 0.759 176.999 176.300 -0.100 0.000 1.050 127 D CA 0.459 54.400 54.000 -0.098 0.000 0.856 127 D CB -0.518 40.227 40.800 -0.093 0.000 0.922 127 D HN 0.168 nan 8.370 nan 0.000 0.518 128 S N 0.180 115.838 115.700 -0.070 0.000 2.560 128 S HA 0.125 4.596 4.470 0.002 0.000 0.284 128 S C 0.855 175.405 174.600 -0.083 0.000 1.327 128 S CA -0.461 57.704 58.200 -0.058 0.000 1.055 128 S CB 0.690 63.885 63.200 -0.008 0.000 0.868 128 S HN 0.161 nan 8.310 nan 0.000 0.506 129 R N 2.779 123.211 120.500 -0.113 0.000 2.393 129 R HA 0.224 4.565 4.340 0.002 0.000 0.244 129 R C 1.510 177.835 176.300 0.042 0.000 0.920 129 R CA -0.137 55.880 56.100 -0.139 0.000 1.076 129 R CB -0.063 30.011 30.300 -0.376 0.000 1.119 129 R HN 0.587 nan 8.270 nan 0.000 0.524 130 L N 0.439 121.673 121.223 0.018 0.000 2.005 130 L HA -0.049 4.292 4.340 0.002 0.000 0.207 130 L C 1.595 178.477 176.870 0.021 0.000 1.072 130 L CA 1.981 56.828 54.840 0.012 0.000 0.744 130 L CB 0.052 42.113 42.059 0.003 0.000 0.895 130 L HN 0.134 nan 8.230 nan 0.000 0.433 131 I N -1.822 118.782 120.570 0.057 0.000 3.039 131 I HA 0.017 4.188 4.170 0.002 0.000 0.270 131 I C 0.284 176.471 176.117 0.116 0.000 1.150 131 I CA 0.131 61.480 61.300 0.082 0.000 1.448 131 I CB 0.225 38.299 38.000 0.124 0.000 1.197 131 I HN 0.318 nan 8.210 nan 0.000 0.450 132 Q N 0.306 120.166 119.800 0.100 0.000 2.304 132 Q HA 0.360 4.700 4.340 0.002 0.000 0.270 132 Q C -1.214 174.839 176.000 0.087 0.000 1.035 132 Q CA -0.703 55.111 55.803 0.019 0.000 0.781 132 Q CB 1.619 30.207 28.738 -0.251 0.000 1.261 132 Q HN -0.098 nan 8.270 nan 0.000 0.444 133 F N 3.794 123.686 119.950 -0.097 0.000 2.578 133 F HA 0.258 4.786 4.527 0.002 0.000 0.381 133 F C -1.818 173.970 175.800 -0.020 0.000 1.069 133 F CA -1.504 56.471 58.000 -0.041 0.000 1.231 133 F CB 0.458 39.457 39.000 -0.001 0.000 1.086 133 F HN 0.530 nan 8.300 nan 0.000 0.564 134 P HA -0.117 nan 4.420 nan 0.000 0.266 134 P C 0.444 177.849 177.300 0.176 0.000 1.193 134 P CA 0.420 63.546 63.100 0.044 0.000 0.770 134 P CB 0.316 31.988 31.700 -0.047 0.000 0.836 135 Y N 2.545 122.897 120.300 0.088 0.000 2.151 135 Y HA -0.342 4.209 4.550 0.002 0.000 0.284 135 Y C 2.596 178.604 175.900 0.180 0.000 1.166 135 Y CA 2.721 60.924 58.100 0.171 0.000 1.163 135 Y CB -0.408 38.123 38.460 0.118 0.000 0.974 135 Y HN 0.466 nan 8.280 nan 0.000 0.511 136 E N 0.125 120.410 120.200 0.142 0.000 2.106 136 E HA -0.224 4.127 4.350 0.002 0.000 0.192 136 E C 1.818 178.419 176.600 0.001 0.000 0.984 136 E CA 1.557 57.980 56.400 0.039 0.000 0.806 136 E CB -0.707 29.032 29.700 0.065 0.000 0.750 136 E HN 0.780 nan 8.360 nan 0.000 0.458 137 Q N -1.615 118.217 119.800 0.053 0.000 2.123 137 Q HA -0.057 4.284 4.340 0.002 0.000 0.199 137 Q C 2.202 178.357 176.000 0.258 0.000 0.966 137 Q CA 1.325 57.186 55.803 0.097 0.000 0.845 137 Q CB -0.269 28.446 28.738 -0.038 0.000 0.907 137 Q HN 0.741 nan 8.270 nan 0.000 0.439 138 Y N 1.539 121.929 120.300 0.150 0.000 2.145 138 Y HA -0.211 4.340 4.550 0.002 0.000 0.286 138 Y C 1.736 177.524 175.900 -0.187 0.000 1.145 138 Y CA 1.367 59.487 58.100 0.032 0.000 1.148 138 Y CB -0.368 38.081 38.460 -0.019 0.000 0.981 138 Y HN -0.005 nan 8.280 nan 0.000 0.507 139 L N -0.178 120.753 121.223 -0.487 0.000 2.083 139 L HA -0.195 4.146 4.340 0.002 0.000 0.209 139 L C 2.791 179.412 176.870 -0.414 0.000 1.083 139 L CA 1.110 55.590 54.840 -0.599 0.000 0.752 139 L CB -1.061 40.729 42.059 -0.449 0.000 0.899 139 L HN 0.365 nan 8.230 nan 0.000 0.433 140 A N -0.229 122.454 122.820 -0.227 0.000 1.908 140 A HA -0.162 4.159 4.320 0.002 0.000 0.218 140 A C 2.342 179.817 177.584 -0.182 0.000 1.181 140 A CA 1.801 53.743 52.037 -0.158 0.000 0.627 140 A CB -0.796 18.168 19.000 -0.061 0.000 0.818 140 A HN 0.200 nan 8.150 nan 0.000 0.445 141 V N 0.209 120.035 119.914 -0.147 0.000 2.343 141 V HA -0.262 3.859 4.120 0.002 0.000 0.247 141 V C 2.576 178.499 176.094 -0.285 0.000 1.051 141 V CA 1.960 64.202 62.300 -0.096 0.000 1.036 141 V CB -0.728 31.027 31.823 -0.113 0.000 0.654 141 V HN 0.578 nan 8.190 nan 0.000 0.451 142 L N -0.311 120.548 121.223 -0.606 0.000 2.017 142 L HA -0.206 4.135 4.340 0.002 0.000 0.208 142 L C 2.799 179.036 176.870 -1.054 0.000 1.073 142 L CA 1.744 55.988 54.840 -0.993 0.000 0.745 142 L CB -0.817 40.374 42.059 -1.447 0.000 0.894 142 L HN 0.218 nan 8.230 nan 0.000 0.432 143 K N -0.174 119.761 120.400 -0.776 0.000 2.097 143 K HA -0.199 4.122 4.320 0.002 0.000 0.206 143 K C 2.003 178.411 176.600 -0.320 0.000 1.049 143 K CA 1.336 57.369 56.287 -0.424 0.000 0.933 143 K CB -0.306 32.075 32.500 -0.198 0.000 0.717 143 K HN 0.372 nan 8.250 nan 0.000 0.442 144 K N -1.266 118.918 120.400 -0.361 0.000 2.044 144 K HA -0.034 4.287 4.320 0.002 0.000 0.204 144 K C 1.666 177.941 176.600 -0.542 0.000 1.049 144 K CA 1.579 57.590 56.287 -0.460 0.000 0.945 144 K CB -0.020 32.127 32.500 -0.588 0.000 0.724 144 K HN 0.373 nan 8.250 nan 0.000 0.440 145 Y N -1.078 119.065 120.300 -0.261 0.000 2.498 145 Y HA 0.093 4.644 4.550 0.002 0.000 0.259 145 Y C 1.655 177.401 175.900 -0.256 0.000 1.086 145 Y CA -0.114 57.851 58.100 -0.225 0.000 1.287 145 Y CB 0.879 39.200 38.460 -0.231 0.000 1.146 145 Y HN -0.153 nan 8.280 nan 0.000 0.523 146 V N -2.226 117.522 119.914 -0.278 0.000 2.854 146 V HA -0.093 4.028 4.120 0.002 0.000 0.236 146 V C 1.502 177.388 176.094 -0.346 0.000 1.157 146 V CA 0.628 62.706 62.300 -0.370 0.000 1.187 146 V CB -0.527 30.897 31.823 -0.665 0.000 0.949 146 V HN 0.109 nan 8.190 nan 0.000 0.488 147 Y N 1.533 121.491 120.300 -0.571 0.000 2.333 147 Y HA -0.060 4.490 4.550 0.001 0.000 0.290 147 Y C 2.140 177.966 175.900 -0.123 0.000 1.144 147 Y CA 0.744 58.497 58.100 -0.578 0.000 1.228 147 Y CB -0.635 37.588 38.460 -0.394 0.000 0.985 147 Y HN 0.359 nan 8.280 nan 0.000 0.542 148 N N -0.128 118.612 118.700 0.067 0.000 2.230 148 N HA 0.009 4.750 4.740 0.002 0.000 0.202 148 N C 0.337 175.911 175.510 0.105 0.000 1.119 148 N CA 0.343 53.447 53.050 0.091 0.000 0.851 148 N CB 0.101 38.606 38.487 0.029 0.000 0.990 148 N HN 0.181 nan 8.380 nan 0.000 0.497 149 S N 0.936 116.712 115.700 0.127 0.000 2.579 149 S HA 0.220 4.691 4.470 0.002 0.000 0.275 149 S C -1.627 173.099 174.600 0.209 0.000 1.345 149 S CA -0.860 57.430 58.200 0.150 0.000 1.031 149 S CB 1.641 64.931 63.200 0.150 0.000 0.892 149 S HN -0.129 nan 8.310 nan 0.000 0.529 150 P HA -0.064 nan 4.420 nan 0.000 0.216 150 P C 1.074 178.493 177.300 0.198 0.000 1.150 150 P CA 1.173 64.364 63.100 0.152 0.000 0.837 150 P CB 0.007 31.774 31.700 0.111 0.000 0.786 151 E N -1.194 119.154 120.200 0.246 0.000 2.038 151 E HA -0.199 4.152 4.350 0.002 0.000 0.195 151 E C 1.882 178.748 176.600 0.443 0.000 1.000 151 E CA 1.141 57.740 56.400 0.332 0.000 0.803 151 E CB -0.996 28.917 29.700 0.354 0.000 0.750 151 E HN 0.338 nan 8.360 nan 0.000 0.448 152 W N 1.476 122.948 121.300 0.285 0.000 2.379 152 W HA -0.178 4.483 4.660 0.001 0.000 0.307 152 W C 1.878 178.510 176.519 0.188 0.000 1.200 152 W CA 1.563 59.097 57.345 0.315 0.000 1.297 152 W CB -0.182 29.442 29.460 0.273 0.000 1.140 152 W HN 0.193 nan 8.180 nan 0.000 0.507 153 Q N -0.108 119.905 119.800 0.356 0.000 2.061 153 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 153 Q C 1.817 177.865 176.000 0.080 0.000 0.984 153 Q CA 1.767 57.689 55.803 0.199 0.000 0.846 153 Q CB -0.509 28.326 28.738 0.162 0.000 0.902 153 Q HN 0.199 nan 8.270 nan 0.000 0.421 154 N N 0.686 119.429 118.700 0.071 0.000 2.120 154 N HA -0.152 4.589 4.740 0.002 0.000 0.188 154 N C 1.571 177.022 175.510 -0.098 0.000 1.024 154 N CA 1.153 54.202 53.050 -0.001 0.000 0.852 154 N CB -0.205 38.297 38.487 0.025 0.000 1.003 154 N HN 0.038 nan 8.380 nan 0.000 0.424 155 K N 0.657 120.957 120.400 -0.167 0.000 2.057 155 K HA 0.036 4.357 4.320 0.002 0.000 0.207 155 K C 1.800 178.215 176.600 -0.308 0.000 1.049 155 K CA 1.327 57.374 56.287 -0.399 0.000 0.931 155 K CB -0.770 31.220 32.500 -0.851 0.000 0.714 155 K HN 0.060 nan 8.250 nan 0.000 0.440 156 T N 1.112 115.539 114.554 -0.212 0.000 2.720 156 T HA -0.117 4.234 4.350 0.002 0.000 0.268 156 T C 1.583 176.199 174.700 -0.139 0.000 1.037 156 T CA 1.465 63.510 62.100 -0.093 0.000 1.144 156 T CB -0.113 68.775 68.868 0.034 0.000 0.864 156 T HN 0.266 nan 8.240 nan 0.000 0.444 157 K N 0.809 121.133 120.400 -0.126 0.000 2.147 157 K HA -0.080 4.240 4.320 0.002 0.000 0.205 157 K C 2.808 179.282 176.600 -0.210 0.000 1.049 157 K CA 1.521 57.717 56.287 -0.153 0.000 0.936 157 K CB -0.225 32.218 32.500 -0.095 0.000 0.722 157 K HN 0.576 nan 8.250 nan 0.000 0.446 158 E N 0.869 120.945 120.200 -0.207 0.000 2.106 158 E HA -0.045 4.306 4.350 0.002 0.000 0.192 158 E C 1.817 178.261 176.600 -0.259 0.000 0.984 158 E CA 1.278 57.552 56.400 -0.211 0.000 0.806 158 E CB -0.416 29.162 29.700 -0.203 0.000 0.750 158 E HN 0.411 nan 8.360 nan 0.000 0.458 159 A N 0.080 122.722 122.820 -0.296 0.000 2.095 159 A HA 0.576 4.897 4.320 0.002 0.000 0.212 159 A C 2.693 179.798 177.584 -0.798 0.000 1.162 159 A CA 1.306 53.150 52.037 -0.322 0.000 0.753 159 A CB -0.200 18.775 19.000 -0.042 0.000 0.840 159 A HN 0.846 nan 8.150 nan 0.000 0.468 160 A N 1.122 123.353 122.820 -0.981 0.000 1.948 160 A HA -0.091 4.230 4.320 0.002 0.000 0.220 160 A C -0.014 176.969 177.584 -1.001 0.000 1.177 160 A CA 1.949 53.098 52.037 -1.479 0.000 0.636 160 A CB -1.640 16.933 19.000 -0.712 0.000 0.815 160 A HN 0.433 nan 8.150 nan 0.000 0.449 161 P HA -0.074 nan 4.420 nan 0.000 0.228 161 P C 0.684 177.688 177.300 -0.492 0.000 1.151 161 P CA 0.942 63.781 63.100 -0.435 0.000 0.770 161 P CB -0.043 31.466 31.700 -0.320 0.000 0.786 162 N N -2.137 116.126 118.700 -0.729 0.000 2.282 162 N HA 0.072 4.813 4.740 0.002 0.000 0.185 162 N C 1.200 176.244 175.510 -0.778 0.000 1.099 162 N CA 0.277 52.722 53.050 -1.008 0.000 0.878 162 N CB -0.188 37.207 38.487 -1.820 0.000 0.993 162 N HN 0.064 nan 8.380 nan 0.000 0.481 163 F N 2.318 121.977 119.950 -0.486 0.000 2.095 163 F HA -0.062 4.466 4.527 0.002 0.000 0.298 163 F C 2.579 178.322 175.800 -0.094 0.000 1.104 163 F CA 0.351 58.246 58.000 -0.176 0.000 1.232 163 F CB -1.327 37.628 39.000 -0.074 0.000 0.987 163 F HN -0.014 nan 8.300 nan 0.000 0.475 164 A N 0.086 122.945 122.820 0.066 0.000 1.873 164 A HA -0.291 4.030 4.320 0.002 0.000 0.218 164 A C 2.371 179.975 177.584 0.033 0.000 1.193 164 A CA 2.306 54.365 52.037 0.037 0.000 0.629 164 A CB -0.943 18.049 19.000 -0.012 0.000 0.826 164 A HN 0.385 nan 8.150 nan 0.000 0.447 165 K N -1.618 118.757 120.400 -0.040 0.000 2.002 165 K HA -0.203 4.118 4.320 0.002 0.000 0.209 165 K C 1.878 178.579 176.600 0.169 0.000 1.048 165 K CA 1.725 58.015 56.287 0.005 0.000 0.930 165 K CB -0.336 32.109 32.500 -0.091 0.000 0.714 165 K HN 0.597 nan 8.250 nan 0.000 0.438 166 W N 1.787 123.135 121.300 0.080 0.000 2.342 166 W HA -0.148 4.514 4.660 0.002 0.000 0.297 166 W C 2.319 178.869 176.519 0.052 0.000 1.213 166 W CA 1.031 58.419 57.345 0.072 0.000 1.251 166 W CB -1.062 28.456 29.460 0.097 0.000 1.136 166 W HN 0.433 nan 8.180 nan 0.000 0.526 167 Q N 0.334 120.293 119.800 0.266 0.000 2.079 167 Q HA -0.268 4.073 4.340 0.002 0.000 0.200 167 Q C 2.266 178.334 176.000 0.114 0.000 0.974 167 Q CA 2.056 57.952 55.803 0.155 0.000 0.840 167 Q CB -0.226 28.579 28.738 0.113 0.000 0.898 167 Q HN 0.143 nan 8.270 nan 0.000 0.430 168 Q N 0.389 120.253 119.800 0.106 0.000 2.119 168 Q HA -0.090 4.251 4.340 0.002 0.000 0.201 168 Q C 1.725 177.771 176.000 0.076 0.000 0.972 168 Q CA 1.541 57.389 55.803 0.074 0.000 0.847 168 Q CB -0.102 28.671 28.738 0.059 0.000 0.903 168 Q HN 0.555 nan 8.270 nan 0.000 0.433 169 I N -0.551 120.085 120.570 0.110 0.000 2.163 169 I HA -0.241 3.929 4.170 0.002 0.000 0.240 169 I C 1.845 178.003 176.117 0.068 0.000 1.081 169 I CA 1.029 62.387 61.300 0.097 0.000 1.353 169 I CB -0.151 37.935 38.000 0.144 0.000 1.054 169 I HN 0.205 nan 8.210 nan 0.000 0.407 170 L N -0.379 120.895 121.223 0.084 0.000 2.307 170 L HA 0.154 4.495 4.340 0.002 0.000 0.211 170 L C 1.950 178.841 176.870 0.035 0.000 1.099 170 L CA 0.856 55.727 54.840 0.051 0.000 0.816 170 L CB -0.465 41.632 42.059 0.062 0.000 0.952 170 L HN 0.536 nan 8.230 nan 0.000 0.455 171 G N -0.178 108.650 108.800 0.047 0.000 2.579 171 G HA2 -0.311 3.650 3.960 0.002 0.000 0.222 171 G HA3 -0.311 3.650 3.960 0.002 0.000 0.222 171 G C 0.266 175.190 174.900 0.040 0.000 1.201 171 G CA 0.193 45.314 45.100 0.035 0.000 0.710 171 G HN 0.425 nan 8.290 nan 0.000 0.516 172 N N 1.312 120.039 118.700 0.043 0.000 2.353 172 N HA 0.331 5.072 4.740 0.002 0.000 0.248 172 N C 0.608 176.144 175.510 0.045 0.000 1.240 172 N CA 0.235 53.311 53.050 0.044 0.000 0.862 172 N CB 0.291 38.807 38.487 0.048 0.000 1.086 172 N HN 0.644 nan 8.380 nan 0.000 0.453 173 R N 2.452 122.972 120.500 0.033 0.000 2.538 173 R HA 0.015 4.356 4.340 0.002 0.000 0.282 173 R C -0.795 175.507 176.300 0.004 0.000 1.009 173 R CA 0.348 56.461 56.100 0.022 0.000 1.063 173 R CB 0.083 30.393 30.300 0.015 0.000 0.945 173 R HN 0.497 nan 8.270 nan 0.000 0.414 174 I N 5.144 125.709 120.570 -0.007 0.000 2.521 174 I HA 0.061 4.232 4.170 0.002 0.000 0.277 174 I C 0.382 176.372 176.117 -0.212 0.000 1.054 174 I CA -0.101 61.138 61.300 -0.102 0.000 1.117 174 I CB 1.314 39.326 38.000 0.021 0.000 1.217 174 I HN 0.750 nan 8.210 nan 0.000 0.469 175 S N 2.522 118.053 115.700 -0.281 0.000 2.780 175 S HA 0.610 5.081 4.470 0.002 0.000 0.248 175 S C 0.414 174.874 174.600 -0.234 0.000 1.036 175 S CA -0.068 58.028 58.200 -0.172 0.000 1.061 175 S CB 1.219 64.401 63.200 -0.029 0.000 1.037 175 S HN 0.712 nan 8.310 nan 0.000 0.584 176 G N 0.334 108.809 108.800 -0.542 0.000 2.495 176 G HA2 0.453 4.414 3.960 0.002 0.000 0.294 176 G HA3 0.453 4.414 3.960 0.002 0.000 0.294 176 G C -0.067 174.648 174.900 -0.309 0.000 1.397 176 G CA -0.753 44.174 45.100 -0.288 0.000 0.790 176 G HN 0.134 nan 8.290 nan 0.000 0.486 177 L N 0.635 121.855 121.223 -0.006 0.000 2.131 177 L HA -0.097 4.244 4.340 0.002 0.000 0.210 177 L C 2.922 179.880 176.870 0.147 0.000 1.092 177 L CA 1.648 56.517 54.840 0.049 0.000 0.759 177 L CB -0.376 41.609 42.059 -0.124 0.000 0.903 177 L HN 0.739 nan 8.230 nan 0.000 0.435 178 N N -0.367 118.424 118.700 0.152 0.000 2.149 178 N HA -0.240 4.501 4.740 0.002 0.000 0.188 178 N C 1.201 176.771 175.510 0.100 0.000 1.019 178 N CA 1.856 55.000 53.050 0.157 0.000 0.857 178 N CB -0.696 37.796 38.487 0.009 0.000 0.997 178 N HN 0.280 nan 8.380 nan 0.000 0.426 179 D N 0.348 120.746 120.400 -0.003 0.000 2.183 179 D HA -0.009 4.632 4.640 0.002 0.000 0.203 179 D C 2.097 178.397 176.300 -0.000 0.000 0.969 179 D CA 0.475 54.465 54.000 -0.016 0.000 0.842 179 D CB -0.125 40.618 40.800 -0.096 0.000 0.957 179 D HN 0.149 nan 8.370 nan 0.000 0.484 180 V N 1.277 121.183 119.914 -0.013 0.000 2.343 180 V HA -0.196 3.925 4.120 0.002 0.000 0.247 180 V C 2.491 178.620 176.094 0.058 0.000 1.051 180 V CA 1.043 63.360 62.300 0.029 0.000 1.036 180 V CB -0.319 31.561 31.823 0.095 0.000 0.654 180 V HN 0.181 nan 8.190 nan 0.000 0.451 181 I N -0.085 120.556 120.570 0.118 0.000 2.286 181 I HA -0.224 3.947 4.170 0.002 0.000 0.248 181 I C 2.524 178.719 176.117 0.130 0.000 1.115 181 I CA 1.685 63.078 61.300 0.155 0.000 1.392 181 I CB -0.655 37.495 38.000 0.250 0.000 1.065 181 I HN 0.320 nan 8.210 nan 0.000 0.418 182 T N 0.883 115.511 114.554 0.122 0.000 2.674 182 T HA -0.165 4.186 4.350 0.002 0.000 0.265 182 T C 1.982 176.729 174.700 0.077 0.000 1.039 182 T CA 1.991 64.156 62.100 0.108 0.000 1.150 182 T CB -0.479 68.451 68.868 0.102 0.000 0.864 182 T HN 0.372 nan 8.240 nan 0.000 0.427 183 V N 0.478 120.425 119.914 0.056 0.000 2.626 183 V HA 0.121 4.241 4.120 0.002 0.000 0.252 183 V C 2.586 178.701 176.094 0.035 0.000 1.067 183 V CA 1.656 63.984 62.300 0.046 0.000 1.081 183 V CB -1.624 30.210 31.823 0.019 0.000 0.686 183 V HN 0.462 nan 8.190 nan 0.000 0.468 184 G N 0.824 109.638 108.800 0.023 0.000 2.418 184 G HA2 -0.348 3.613 3.960 0.002 0.000 0.217 184 G HA3 -0.348 3.613 3.960 0.002 0.000 0.217 184 G C 1.270 176.195 174.900 0.042 0.000 1.158 184 G CA 1.164 46.275 45.100 0.019 0.000 0.771 184 G HN 0.630 nan 8.290 nan 0.000 0.545 185 D N 0.328 120.762 120.400 0.055 0.000 2.123 185 D HA -0.132 4.509 4.640 0.002 0.000 0.196 185 D C 2.522 178.834 176.300 0.020 0.000 0.992 185 D CA 1.316 55.346 54.000 0.049 0.000 0.833 185 D CB -0.271 40.562 40.800 0.055 0.000 0.954 185 D HN 0.194 nan 8.370 nan 0.000 0.455 186 V N 0.413 120.347 119.914 0.034 0.000 2.358 186 V HA -0.164 3.957 4.120 0.002 0.000 0.246 186 V C 2.710 178.862 176.094 0.097 0.000 1.047 186 V CA 1.199 63.532 62.300 0.056 0.000 1.035 186 V CB -0.500 31.437 31.823 0.189 0.000 0.658 186 V HN 0.304 nan 8.190 nan 0.000 0.452 187 L N -0.760 120.519 121.223 0.093 0.000 2.141 187 L HA -0.108 4.233 4.340 0.002 0.000 0.209 187 L C 2.339 179.244 176.870 0.058 0.000 1.094 187 L CA 1.367 56.257 54.840 0.084 0.000 0.763 187 L CB -0.416 41.672 42.059 0.048 0.000 0.908 187 L HN 0.274 nan 8.230 nan 0.000 0.437 188 I N -0.845 119.759 120.570 0.057 0.000 2.179 188 I HA -0.261 3.910 4.170 0.002 0.000 0.242 188 I C 2.363 178.539 176.117 0.097 0.000 1.088 188 I CA 1.119 62.468 61.300 0.081 0.000 1.357 188 I CB -0.187 37.872 38.000 0.099 0.000 1.051 188 I HN 0.012 nan 8.210 nan 0.000 0.409 189 V N 0.792 120.730 119.914 0.039 0.000 2.453 189 V HA -0.205 3.916 4.120 0.002 0.000 0.247 189 V C 2.672 178.805 176.094 0.065 0.000 1.048 189 V CA 1.665 63.951 62.300 -0.024 0.000 1.049 189 V CB -0.978 30.618 31.823 -0.378 0.000 0.672 189 V HN 0.459 nan 8.190 nan 0.000 0.457 190 A N 0.016 122.871 122.820 0.058 0.000 1.865 190 A HA -0.305 4.016 4.320 0.002 0.000 0.217 190 A C 2.393 179.987 177.584 0.016 0.000 1.191 190 A CA 2.918 54.929 52.037 -0.043 0.000 0.623 190 A CB -0.990 17.808 19.000 -0.336 0.000 0.826 190 A HN 0.604 nan 8.150 nan 0.000 0.444 191 Q N -1.096 118.731 119.800 0.045 0.000 2.084 191 Q HA 0.075 4.416 4.340 0.002 0.000 0.202 191 Q C 2.445 178.498 176.000 0.089 0.000 0.978 191 Q CA 2.592 58.431 55.803 0.059 0.000 0.844 191 Q CB -1.378 27.393 28.738 0.056 0.000 0.898 191 Q HN 1.272 nan 8.270 nan 0.000 0.426 192 A N 0.070 122.971 122.820 0.136 0.000 2.019 192 A HA -0.112 4.209 4.320 0.002 0.000 0.219 192 A C 1.797 179.442 177.584 0.101 0.000 1.164 192 A CA 1.667 53.782 52.037 0.131 0.000 0.644 192 A CB -0.403 18.697 19.000 0.166 0.000 0.805 192 A HN 0.764 nan 8.150 nan 0.000 0.449 193 H N -1.518 117.565 119.070 0.021 0.000 2.529 193 H HA 0.379 4.936 4.556 0.001 0.000 0.277 193 H C 1.431 176.758 175.328 -0.002 0.000 1.004 193 H CA 0.049 56.110 56.048 0.022 0.000 1.167 193 H CB 0.031 29.836 29.762 0.072 0.000 1.445 193 H HN 0.538 nan 8.280 nan 0.000 0.554 194 G N 1.196 110.048 108.800 0.086 0.000 2.198 194 G HA2 -0.335 3.626 3.960 0.002 0.000 0.260 194 G HA3 -0.335 3.626 3.960 0.002 0.000 0.260 194 G C 0.004 174.924 174.900 0.033 0.000 1.025 194 G CA 0.075 45.201 45.100 0.044 0.000 0.769 194 G HN 0.373 nan 8.290 nan 0.000 0.507 195 K N 0.459 120.863 120.400 0.007 0.000 2.154 195 K HA 0.466 4.787 4.320 0.002 0.000 0.264 195 K C -2.003 174.629 176.600 0.054 0.000 1.008 195 K CA -1.635 54.644 56.287 -0.013 0.000 0.937 195 K CB 0.713 33.084 32.500 -0.215 0.000 1.002 195 K HN 0.062 nan 8.250 nan 0.000 0.469 196 P HA 0.049 nan 4.420 nan 0.000 0.272 196 P C -0.423 176.991 177.300 0.189 0.000 1.230 196 P CA -0.271 62.901 63.100 0.121 0.000 0.788 196 P CB 0.453 32.212 31.700 0.099 0.000 0.949 197 L N 2.677 123.980 121.223 0.134 0.000 2.467 197 L HA 0.203 4.544 4.340 0.002 0.000 0.270 197 L C -1.741 175.198 176.870 0.116 0.000 1.205 197 L CA -1.714 53.212 54.840 0.143 0.000 0.828 197 L CB -0.437 41.673 42.059 0.085 0.000 1.101 197 L HN 0.290 nan 8.230 nan 0.000 0.479 198 P HA -0.012 nan 4.420 nan 0.000 0.266 198 P C -0.966 176.343 177.300 0.014 0.000 1.193 198 P CA -0.037 63.064 63.100 0.002 0.000 0.770 198 P CB 0.278 31.975 31.700 -0.005 0.000 0.836 199 K N 1.876 122.272 120.400 -0.006 0.000 2.472 199 K HA 0.211 4.532 4.320 0.002 0.000 0.280 199 K C 1.382 177.996 176.600 0.024 0.000 1.028 199 K CA 1.020 57.312 56.287 0.008 0.000 1.045 199 K CB -0.515 31.983 32.500 -0.004 0.000 0.902 199 K HN 0.826 nan 8.250 nan 0.000 0.478 200 G N 2.180 111.001 108.800 0.034 0.000 2.199 200 G HA2 -0.270 3.690 3.960 0.002 0.000 0.254 200 G HA3 -0.270 3.690 3.960 0.002 0.000 0.254 200 G C -0.254 174.688 174.900 0.069 0.000 0.982 200 G CA -0.169 44.960 45.100 0.049 0.000 0.632 200 G HN 0.472 nan 8.290 nan 0.000 0.529 201 L N 3.147 124.407 121.223 0.062 0.000 2.261 201 L HA 0.669 5.010 4.340 0.002 0.000 0.289 201 L C 1.087 177.993 176.870 0.060 0.000 1.059 201 L CA 0.067 54.947 54.840 0.067 0.000 0.816 201 L CB 0.928 43.010 42.059 0.038 0.000 1.191 201 L HN 0.539 nan 8.230 nan 0.000 0.431 202 S N 2.661 118.407 115.700 0.076 0.000 2.593 202 S HA 0.105 4.576 4.470 0.002 0.000 0.269 202 S C 0.858 175.488 174.600 0.051 0.000 1.334 202 S CA -0.243 57.995 58.200 0.064 0.000 1.015 202 S CB 1.093 64.338 63.200 0.076 0.000 0.912 202 S HN 0.710 nan 8.310 nan 0.000 0.541 203 Q N 1.228 121.054 119.800 0.045 0.000 2.124 203 Q HA -0.051 4.290 4.340 0.002 0.000 0.202 203 Q C 2.440 178.462 176.000 0.037 0.000 0.977 203 Q CA 2.465 58.290 55.803 0.037 0.000 0.850 203 Q CB -1.135 27.624 28.738 0.035 0.000 0.901 203 Q HN 0.988 nan 8.270 nan 0.000 0.429 204 E N 0.550 120.780 120.200 0.050 0.000 2.051 204 E HA -0.226 4.125 4.350 0.002 0.000 0.192 204 E C 1.723 178.369 176.600 0.076 0.000 0.991 204 E CA 1.641 58.078 56.400 0.061 0.000 0.799 204 E CB -1.046 28.695 29.700 0.069 0.000 0.748 204 E HN 0.572 nan 8.360 nan 0.000 0.449 205 D N -0.203 120.256 120.400 0.098 0.000 2.117 205 D HA 0.022 4.663 4.640 0.002 0.000 0.197 205 D C 2.232 178.476 176.300 -0.094 0.000 0.987 205 D CA 1.748 55.815 54.000 0.111 0.000 0.829 205 D CB -0.435 40.492 40.800 0.211 0.000 0.961 205 D HN 0.487 nan 8.370 nan 0.000 0.460 206 A N 0.988 123.765 122.820 -0.072 0.000 1.877 206 A HA -0.206 4.115 4.320 0.002 0.000 0.216 206 A C 1.827 179.368 177.584 -0.072 0.000 1.186 206 A CA 1.856 53.834 52.037 -0.098 0.000 0.620 206 A CB -0.558 18.426 19.000 -0.028 0.000 0.822 206 A HN 0.056 nan 8.150 nan 0.000 0.443 207 D N -0.893 119.495 120.400 -0.019 0.000 2.123 207 D HA -0.192 4.449 4.640 0.002 0.000 0.196 207 D C 2.072 178.372 176.300 -0.001 0.000 0.992 207 D CA 1.860 55.862 54.000 0.003 0.000 0.833 207 D CB -0.432 40.382 40.800 0.024 0.000 0.954 207 D HN 0.654 nan 8.370 nan 0.000 0.455 208 Q N 0.537 120.340 119.800 0.005 0.000 2.050 208 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 208 Q C 2.133 178.113 176.000 -0.032 0.000 0.980 208 Q CA 1.250 57.076 55.803 0.039 0.000 0.840 208 Q CB -0.431 28.402 28.738 0.158 0.000 0.898 208 Q HN 0.322 nan 8.270 nan 0.000 0.424 209 I N -0.117 120.322 120.570 -0.218 0.000 2.226 209 I HA -0.261 3.910 4.170 0.002 0.000 0.245 209 I C 2.120 178.179 176.117 -0.096 0.000 1.100 209 I CA 1.108 62.228 61.300 -0.300 0.000 1.374 209 I CB -0.210 37.476 38.000 -0.523 0.000 1.057 209 I HN 0.287 nan 8.210 nan 0.000 0.413 210 I N 0.451 120.987 120.570 -0.057 0.000 2.315 210 I HA -0.258 3.913 4.170 0.002 0.000 0.248 210 I C 2.732 178.877 176.117 0.047 0.000 1.117 210 I CA 1.201 62.504 61.300 0.005 0.000 1.404 210 I CB -0.411 37.596 38.000 0.013 0.000 1.071 210 I HN 0.174 nan 8.210 nan 0.000 0.419 211 A N 0.825 123.674 122.820 0.048 0.000 1.902 211 A HA -0.141 4.180 4.320 0.002 0.000 0.217 211 A C 2.279 179.943 177.584 0.134 0.000 1.181 211 A CA 1.301 53.389 52.037 0.086 0.000 0.623 211 A CB -0.777 18.263 19.000 0.067 0.000 0.818 211 A HN 0.371 nan 8.150 nan 0.000 0.443 212 L N -0.723 120.560 121.223 0.100 0.000 2.083 212 L HA -0.153 4.188 4.340 0.002 0.000 0.209 212 L C 2.760 179.757 176.870 0.212 0.000 1.083 212 L CA 1.641 56.559 54.840 0.130 0.000 0.752 212 L CB -0.753 41.355 42.059 0.082 0.000 0.899 212 L HN 0.349 nan 8.230 nan 0.000 0.433 213 T N -0.948 113.697 114.554 0.151 0.000 2.708 213 T HA -0.177 4.174 4.350 0.002 0.000 0.266 213 T C 1.446 176.256 174.700 0.183 0.000 1.037 213 T CA 1.529 63.725 62.100 0.161 0.000 1.146 213 T CB -0.196 68.734 68.868 0.103 0.000 0.865 213 T HN 0.311 nan 8.240 nan 0.000 0.435 214 D N -0.240 120.256 120.400 0.160 0.000 2.117 214 D HA -0.060 4.580 4.640 0.002 0.000 0.198 214 D C 1.619 178.026 176.300 0.178 0.000 0.982 214 D CA 0.639 54.723 54.000 0.140 0.000 0.828 214 D CB -0.387 40.480 40.800 0.111 0.000 0.967 214 D HN 0.510 nan 8.370 nan 0.000 0.464 215 W N 2.039 123.371 121.300 0.054 0.000 2.333 215 W HA -0.151 4.510 4.660 0.002 0.000 0.316 215 W C 2.355 178.926 176.519 0.088 0.000 1.215 215 W CA 2.536 59.912 57.345 0.051 0.000 1.278 215 W CB -0.616 28.851 29.460 0.011 0.000 1.154 215 W HN -0.007 nan 8.180 nan 0.000 0.486 216 G N 0.760 109.782 108.800 0.369 0.000 2.459 216 G HA2 -0.302 3.659 3.960 0.002 0.000 0.217 216 G HA3 -0.302 3.659 3.960 0.002 0.000 0.217 216 G C 1.517 176.570 174.900 0.256 0.000 1.183 216 G CA 1.470 46.740 45.100 0.285 0.000 0.776 216 G HN 0.348 nan 8.290 nan 0.000 0.552 217 L N 0.680 122.043 121.223 0.234 0.000 2.046 217 L HA -0.075 4.266 4.340 0.002 0.000 0.208 217 L C 3.422 180.411 176.870 0.198 0.000 1.077 217 L CA 1.128 56.115 54.840 0.244 0.000 0.747 217 L CB -0.428 41.747 42.059 0.193 0.000 0.896 217 L HN 0.315 nan 8.230 nan 0.000 0.432 218 A N -0.597 122.253 122.820 0.050 0.000 1.930 218 A HA -0.259 4.062 4.320 0.002 0.000 0.217 218 A C 2.213 179.749 177.584 -0.080 0.000 1.175 218 A CA 1.671 53.705 52.037 -0.005 0.000 0.627 218 A CB -0.481 18.474 19.000 -0.075 0.000 0.815 218 A HN 0.385 nan 8.150 nan 0.000 0.443 219 Q N 0.075 119.687 119.800 -0.313 0.000 2.124 219 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 219 Q C 2.038 177.948 176.000 -0.150 0.000 0.977 219 Q CA 2.115 57.679 55.803 -0.398 0.000 0.850 219 Q CB -0.503 27.671 28.738 -0.940 0.000 0.901 219 Q HN 0.759 nan 8.270 nan 0.000 0.429 220 Q N -1.316 118.432 119.800 -0.086 0.000 2.197 220 Q HA -0.158 4.183 4.340 0.002 0.000 0.207 220 Q C 0.747 176.422 176.000 -0.541 0.000 0.984 220 Q CA 1.438 57.047 55.803 -0.324 0.000 0.869 220 Q CB -0.054 28.436 28.738 -0.414 0.000 0.906 220 Q HN 0.423 nan 8.270 nan 0.000 0.426 221 F N -0.598 119.292 119.950 -0.100 0.000 2.653 221 F HA 0.203 4.731 4.527 0.002 0.000 0.304 221 F C 1.306 177.043 175.800 -0.105 0.000 1.092 221 F CA -0.123 57.808 58.000 -0.115 0.000 1.279 221 F CB 0.494 39.425 39.000 -0.115 0.000 1.044 221 F HN -0.169 nan 8.300 nan 0.000 0.564 222 K N -0.067 120.338 120.400 0.008 0.000 2.486 222 K HA 0.014 4.335 4.320 0.002 0.000 0.194 222 K C 1.003 177.596 176.600 -0.012 0.000 1.033 222 K CA 0.232 56.517 56.287 -0.003 0.000 1.004 222 K CB 0.106 32.591 32.500 -0.025 0.000 0.798 222 K HN 0.061 nan 8.250 nan 0.000 0.495 223 S N 1.150 116.818 115.700 -0.054 0.000 2.474 223 S HA 0.020 4.491 4.470 0.002 0.000 0.276 223 S C 0.947 175.498 174.600 -0.082 0.000 1.227 223 S CA -0.485 57.675 58.200 -0.066 0.000 1.050 223 S CB 1.428 64.555 63.200 -0.121 0.000 0.939 223 S HN 0.233 nan 8.310 nan 0.000 0.490 224 Q N 3.924 123.704 119.800 -0.035 0.000 2.224 224 Q HA -0.093 4.248 4.340 0.002 0.000 0.203 224 Q C 2.326 178.120 176.000 -0.344 0.000 0.970 224 Q CA 1.596 57.355 55.803 -0.072 0.000 0.865 224 Q CB -0.301 28.495 28.738 0.097 0.000 0.922 224 Q HN 0.878 nan 8.270 nan 0.000 0.445 225 K N -0.189 120.027 120.400 -0.307 0.000 2.001 225 K HA -0.082 4.239 4.320 0.002 0.000 0.208 225 K C 1.901 178.192 176.600 -0.515 0.000 1.048 225 K CA 1.523 57.510 56.287 -0.500 0.000 0.932 225 K CB -1.260 31.119 32.500 -0.201 0.000 0.715 225 K HN 0.156 nan 8.250 nan 0.000 0.437 226 V N 1.668 121.304 119.914 -0.464 0.000 2.332 226 V HA -0.272 3.849 4.120 0.002 0.000 0.248 226 V C 2.715 178.594 176.094 -0.359 0.000 1.055 226 V CA 2.401 64.401 62.300 -0.499 0.000 1.038 226 V CB -0.488 31.035 31.823 -0.500 0.000 0.651 226 V HN 0.617 nan 8.190 nan 0.000 0.450 227 S N -1.408 114.163 115.700 -0.215 0.000 2.368 227 S HA -0.243 4.228 4.470 0.002 0.000 0.225 227 S C 1.856 176.360 174.600 -0.159 0.000 1.030 227 S CA 1.983 60.163 58.200 -0.034 0.000 0.999 227 S CB -0.452 62.760 63.200 0.019 0.000 0.844 227 S HN 0.702 nan 8.310 nan 0.000 0.459 228 Y N 1.860 121.909 120.300 -0.418 0.000 2.242 228 Y HA -0.033 4.518 4.550 0.002 0.000 0.291 228 Y C 1.930 177.640 175.900 -0.317 0.000 1.137 228 Y CA 1.032 58.871 58.100 -0.435 0.000 1.181 228 Y CB -0.301 37.668 38.460 -0.818 0.000 0.989 228 Y HN 0.163 nan 8.280 nan 0.000 0.527 229 I N -0.245 120.192 120.570 -0.221 0.000 2.151 229 I HA -0.410 3.761 4.170 0.002 0.000 0.243 229 I C 2.208 178.166 176.117 -0.264 0.000 1.080 229 I CA 1.987 63.171 61.300 -0.194 0.000 1.339 229 I CB -0.314 37.521 38.000 -0.274 0.000 1.039 229 I HN 0.340 nan 8.210 nan 0.000 0.409 230 M N -0.839 118.503 119.600 -0.430 0.000 2.394 230 M HA 0.069 4.550 4.480 0.002 0.000 0.266 230 M C 1.840 178.006 176.300 -0.224 0.000 1.098 230 M CA 1.306 56.257 55.300 -0.580 0.000 1.149 230 M CB -0.063 32.135 32.600 -0.670 0.000 1.369 230 M HN 0.284 nan 8.290 nan 0.000 0.450 231 G N -1.031 107.625 108.800 -0.240 0.000 3.228 231 G HA2 0.215 4.176 3.960 0.002 0.000 0.245 231 G HA3 0.215 4.176 3.960 0.002 0.000 0.245 231 G C 1.291 176.005 174.900 -0.310 0.000 1.051 231 G CA 0.350 45.321 45.100 -0.217 0.000 0.809 231 G HN 0.468 nan 8.290 nan 0.000 0.531 232 G N 1.267 109.730 108.800 -0.562 0.000 2.440 232 G HA2 -0.224 3.737 3.960 0.002 0.000 0.218 232 G HA3 -0.224 3.737 3.960 0.002 0.000 0.218 232 G C 1.604 176.234 174.900 -0.451 0.000 1.154 232 G CA 1.257 45.835 45.100 -0.870 0.000 0.767 232 G HN 0.437 nan 8.290 nan 0.000 0.552 233 K N -0.483 119.726 120.400 -0.319 0.000 2.002 233 K HA -0.044 4.277 4.320 0.002 0.000 0.209 233 K C 2.448 178.951 176.600 -0.162 0.000 1.048 233 K CA 1.258 57.438 56.287 -0.178 0.000 0.930 233 K CB -0.278 32.158 32.500 -0.108 0.000 0.714 233 K HN 0.275 nan 8.250 nan 0.000 0.438 234 L N 1.122 122.236 121.223 -0.182 0.000 2.093 234 L HA -0.119 4.222 4.340 0.002 0.000 0.208 234 L C 1.998 178.746 176.870 -0.203 0.000 1.085 234 L CA 1.891 56.590 54.840 -0.234 0.000 0.755 234 L CB -0.737 41.175 42.059 -0.246 0.000 0.904 234 L HN 0.152 nan 8.230 nan 0.000 0.435 235 T N -0.082 114.378 114.554 -0.156 0.000 2.708 235 T HA -0.154 4.197 4.350 0.002 0.000 0.266 235 T C 1.788 176.457 174.700 -0.052 0.000 1.037 235 T CA 1.556 63.602 62.100 -0.089 0.000 1.146 235 T CB -0.367 68.458 68.868 -0.071 0.000 0.865 235 T HN 0.376 nan 8.240 nan 0.000 0.435 236 N N 0.828 119.489 118.700 -0.065 0.000 2.104 236 N HA -0.089 4.651 4.740 0.002 0.000 0.190 236 N C 2.071 177.567 175.510 -0.024 0.000 1.024 236 N CA 1.012 54.046 53.050 -0.026 0.000 0.853 236 N CB -0.234 38.236 38.487 -0.028 0.000 1.008 236 N HN 0.398 nan 8.380 nan 0.000 0.424 237 R N 0.670 121.134 120.500 -0.060 0.000 2.075 237 R HA 0.027 4.368 4.340 0.002 0.000 0.232 237 R C 2.297 178.605 176.300 0.015 0.000 1.126 237 R CA 1.047 57.123 56.100 -0.040 0.000 0.963 237 R CB -0.050 30.189 30.300 -0.102 0.000 0.858 237 R HN 0.149 nan 8.270 nan 0.000 0.435 238 M N 0.063 119.658 119.600 -0.007 0.000 2.117 238 M HA -0.154 4.327 4.480 0.002 0.000 0.262 238 M C 2.222 178.594 176.300 0.121 0.000 1.065 238 M CA 1.669 57.035 55.300 0.110 0.000 1.114 238 M CB -0.225 32.425 32.600 0.083 0.000 1.361 238 M HN 0.189 nan 8.290 nan 0.000 0.408 239 I N -0.335 120.277 120.570 0.070 0.000 2.226 239 I HA -0.250 3.921 4.170 0.002 0.000 0.245 239 I C 2.693 178.826 176.117 0.026 0.000 1.100 239 I CA 1.365 62.703 61.300 0.063 0.000 1.374 239 I CB -0.452 37.583 38.000 0.059 0.000 1.057 239 I HN 0.289 nan 8.210 nan 0.000 0.413 240 E N 0.792 121.002 120.200 0.015 0.000 2.085 240 E HA -0.264 4.087 4.350 0.002 0.000 0.194 240 E C 1.693 178.267 176.600 -0.044 0.000 0.994 240 E CA 1.838 58.230 56.400 -0.013 0.000 0.801 240 E CB -0.394 29.303 29.700 -0.005 0.000 0.743 240 E HN 0.502 nan 8.360 nan 0.000 0.453 241 D N -0.143 120.260 120.400 0.005 0.000 2.116 241 D HA -0.136 4.505 4.640 0.002 0.000 0.193 241 D C 1.955 178.035 176.300 -0.368 0.000 0.998 241 D CA 1.227 55.197 54.000 -0.050 0.000 0.836 241 D CB -0.435 40.509 40.800 0.239 0.000 0.951 241 D HN 0.261 nan 8.370 nan 0.000 0.449 242 L N 1.233 122.345 121.223 -0.186 0.000 2.017 242 L HA -0.138 4.203 4.340 0.002 0.000 0.208 242 L C 2.027 178.729 176.870 -0.280 0.000 1.073 242 L CA 1.344 56.036 54.840 -0.247 0.000 0.745 242 L CB -0.792 41.277 42.059 0.018 0.000 0.894 242 L HN 0.037 nan 8.230 nan 0.000 0.432 243 N N -0.242 118.349 118.700 -0.182 0.000 2.120 243 N HA -0.169 4.572 4.740 0.002 0.000 0.188 243 N C 1.528 176.912 175.510 -0.211 0.000 1.024 243 N CA 1.159 54.103 53.050 -0.177 0.000 0.852 243 N CB -0.445 37.977 38.487 -0.109 0.000 1.003 243 N HN 0.387 nan 8.380 nan 0.000 0.424 244 N N 1.227 119.798 118.700 -0.216 0.000 2.289 244 N HA -0.059 4.681 4.740 0.002 0.000 0.184 244 N C 1.546 176.908 175.510 -0.246 0.000 1.016 244 N CA 0.766 53.698 53.050 -0.196 0.000 0.872 244 N CB -0.282 38.114 38.487 -0.152 0.000 0.973 244 N HN 0.241 nan 8.380 nan 0.000 0.433 245 A N 0.187 122.771 122.820 -0.392 0.000 2.015 245 A HA -0.015 4.306 4.320 0.002 0.000 0.219 245 A C 2.332 179.790 177.584 -0.211 0.000 1.163 245 A CA 0.986 52.812 52.037 -0.352 0.000 0.646 245 A CB -0.245 18.406 19.000 -0.581 0.000 0.806 245 A HN 0.116 nan 8.150 nan 0.000 0.448 246 V N 1.365 121.122 119.914 -0.260 0.000 2.500 246 V HA -0.115 4.006 4.120 0.002 0.000 0.243 246 V C 1.919 177.894 176.094 -0.198 0.000 1.039 246 V CA 1.629 63.748 62.300 -0.302 0.000 1.053 246 V CB -0.883 30.596 31.823 -0.573 0.000 0.695 246 V HN 0.843 nan 8.190 nan 0.000 0.463 247 N N 1.036 119.633 118.700 -0.172 0.000 2.461 247 N HA 0.140 4.881 4.740 0.002 0.000 0.188 247 N C 1.381 176.840 175.510 -0.084 0.000 1.134 247 N CA 0.958 53.939 53.050 -0.114 0.000 0.878 247 N CB 0.186 38.611 38.487 -0.102 0.000 0.972 247 N HN 0.453 nan 8.380 nan 0.000 0.456 248 G N -1.156 107.591 108.800 -0.088 0.000 2.184 248 G HA2 -0.431 3.529 3.960 0.002 0.000 0.264 248 G HA3 -0.431 3.529 3.960 0.002 0.000 0.264 248 G C 1.239 176.095 174.900 -0.073 0.000 0.975 248 G CA 0.899 45.958 45.100 -0.068 0.000 0.642 248 G HN 0.816 nan 8.290 nan 0.000 0.536 249 K N -0.513 119.839 120.400 -0.081 0.000 2.209 249 K HA 0.524 4.845 4.320 0.002 0.000 0.204 249 K C 1.502 178.054 176.600 -0.081 0.000 1.048 249 K CA 2.215 58.458 56.287 -0.073 0.000 0.940 249 K CB -0.125 32.334 32.500 -0.068 0.000 0.729 249 K HN 1.722 nan 8.250 nan 0.000 0.451 250 S N -1.795 113.848 115.700 -0.095 0.000 2.526 250 S HA 0.548 5.019 4.470 0.002 0.000 0.293 250 S C 0.550 175.082 174.600 -0.113 0.000 1.092 250 S CA 0.232 58.374 58.200 -0.096 0.000 0.980 250 S CB 1.874 65.065 63.200 -0.015 0.000 1.048 250 S HN 0.541 nan 8.310 nan 0.000 0.483 251 K N 2.817 123.095 120.400 -0.203 0.000 2.358 251 K HA 0.322 4.643 4.320 0.002 0.000 0.200 251 K C -0.106 176.436 176.600 -0.097 0.000 1.030 251 K CA 0.065 56.258 56.287 -0.158 0.000 1.097 251 K CB -0.506 31.879 32.500 -0.192 0.000 0.862 251 K HN 0.705 nan 8.250 nan 0.000 0.534 252 Y N 1.448 121.808 120.300 0.100 0.000 2.480 252 Y HA 0.130 4.680 4.550 0.001 0.000 0.338 252 Y C 1.502 177.584 175.900 0.305 0.000 1.220 252 Y CA -0.283 57.933 58.100 0.194 0.000 1.430 252 Y CB 1.152 39.773 38.460 0.269 0.000 1.311 252 Y HN -0.056 nan 8.280 nan 0.000 0.575 253 K N 1.789 122.407 120.400 0.364 0.000 2.323 253 K HA 0.152 4.473 4.320 0.002 0.000 0.197 253 K C -0.017 176.496 176.600 -0.146 0.000 1.043 253 K CA 0.527 56.945 56.287 0.218 0.000 0.997 253 K CB 0.382 32.939 32.500 0.095 0.000 0.807 253 K HN 0.774 nan 8.250 nan 0.000 0.497 254 M N 0.773 120.299 119.600 -0.122 0.000 2.365 254 M HA 0.163 4.644 4.480 0.002 0.000 0.287 254 M C -1.563 174.626 176.300 -0.185 0.000 1.154 254 M CA -0.334 54.685 55.300 -0.467 0.000 0.941 254 M CB 2.348 34.752 32.600 -0.326 0.000 1.704 254 M HN 0.011 nan 8.290 nan 0.000 0.479 255 T N 1.051 115.479 114.554 -0.211 0.000 2.855 255 T HA 0.596 4.947 4.350 0.002 0.000 0.281 255 T C -1.346 173.246 174.700 -0.180 0.000 1.007 255 T CA -0.509 61.518 62.100 -0.122 0.000 1.009 255 T CB 1.567 70.467 68.868 0.054 0.000 0.983 255 T HN 0.596 nan 8.240 nan 0.000 0.455 256 Y N 2.919 122.920 120.300 -0.498 0.000 2.329 256 Y HA 0.541 5.091 4.550 0.001 0.000 0.328 256 Y C -2.298 173.278 175.900 -0.540 0.000 0.992 256 Y CA -2.779 55.088 58.100 -0.389 0.000 1.151 256 Y CB 0.951 39.260 38.460 -0.251 0.000 1.150 256 Y HN 0.742 nan 8.280 nan 0.000 0.450 257 Y N 3.635 123.973 120.300 0.063 0.000 2.353 257 Y HA 0.424 4.975 4.550 0.002 0.000 0.340 257 Y C 0.522 176.310 175.900 -0.186 0.000 0.972 257 Y CA -0.559 57.462 58.100 -0.132 0.000 1.157 257 Y CB 1.752 40.212 38.460 0.000 0.000 1.157 257 Y HN 0.597 nan 8.280 nan 0.000 0.495 258 S N 2.852 118.360 115.700 -0.321 0.000 2.411 258 S HA 0.742 5.213 4.470 0.002 0.000 0.294 258 S C 0.267 174.820 174.600 -0.080 0.000 1.115 258 S CA 0.037 58.106 58.200 -0.219 0.000 1.071 258 S CB -0.147 62.822 63.200 -0.385 0.000 0.967 258 S HN 0.977 nan 8.310 nan 0.000 0.488 259 G N 3.483 112.260 108.800 -0.039 0.000 3.137 259 G HA2 0.506 4.467 3.960 0.002 0.000 0.196 259 G HA3 0.506 4.467 3.960 0.002 0.000 0.196 259 G C -1.068 173.665 174.900 -0.279 0.000 1.135 259 G CA -0.490 44.557 45.100 -0.089 0.000 0.803 259 G HN 0.722 nan 8.290 nan 0.000 0.619 260 H N -0.564 118.520 119.070 0.024 0.000 2.869 260 H HA 0.241 4.798 4.556 0.002 0.000 0.342 260 H C 0.592 175.836 175.328 -0.139 0.000 1.250 260 H CA 0.116 56.143 56.048 -0.034 0.000 1.217 260 H CB 2.057 31.844 29.762 0.042 0.000 1.917 260 H HN 0.568 nan 8.280 nan 0.000 0.586 261 D N 0.569 120.934 120.400 -0.058 0.000 2.123 261 D HA -0.161 4.480 4.640 0.002 0.000 0.196 261 D C 1.856 178.052 176.300 -0.172 0.000 0.992 261 D CA 1.098 55.023 54.000 -0.125 0.000 0.833 261 D CB -0.550 40.166 40.800 -0.139 0.000 0.954 261 D HN 0.410 nan 8.370 nan 0.000 0.455 262 L N 0.199 121.324 121.223 -0.164 0.000 2.079 262 L HA -0.147 4.194 4.340 0.002 0.000 0.210 262 L C 2.536 179.186 176.870 -0.367 0.000 1.081 262 L CA 1.695 56.332 54.840 -0.339 0.000 0.752 262 L CB -1.056 40.856 42.059 -0.246 0.000 0.896 262 L HN 0.113 nan 8.230 nan 0.000 0.433 263 T N 0.414 114.876 114.554 -0.153 0.000 2.708 263 T HA -0.143 4.208 4.350 0.002 0.000 0.266 263 T C 2.008 176.615 174.700 -0.155 0.000 1.037 263 T CA 1.231 63.266 62.100 -0.108 0.000 1.146 263 T CB -0.272 68.607 68.868 0.018 0.000 0.865 263 T HN 0.198 nan 8.240 nan 0.000 0.435 264 L N 0.245 121.386 121.223 -0.136 0.000 2.027 264 L HA -0.029 4.312 4.340 0.002 0.000 0.206 264 L C 2.545 179.262 176.870 -0.256 0.000 1.074 264 L CA 1.091 55.864 54.840 -0.112 0.000 0.745 264 L CB -0.649 41.411 42.059 0.002 0.000 0.898 264 L HN 0.218 nan 8.230 nan 0.000 0.433 265 L N -0.058 120.911 121.223 -0.424 0.000 2.042 265 L HA -0.241 4.100 4.340 0.002 0.000 0.210 265 L C 2.810 179.271 176.870 -0.681 0.000 1.076 265 L CA 1.840 56.290 54.840 -0.651 0.000 0.749 265 L CB -0.627 40.788 42.059 -1.073 0.000 0.893 265 L HN 0.426 nan 8.230 nan 0.000 0.432 266 E N -0.452 119.315 120.200 -0.722 0.000 2.107 266 E HA -0.150 4.201 4.350 0.002 0.000 0.191 266 E C 2.125 178.614 176.600 -0.186 0.000 0.982 266 E CA 1.397 57.586 56.400 -0.352 0.000 0.809 266 E CB -0.382 29.176 29.700 -0.237 0.000 0.756 266 E HN 0.288 nan 8.360 nan 0.000 0.459 267 V N 1.481 121.286 119.914 -0.182 0.000 2.307 267 V HA -0.226 3.894 4.120 0.002 0.000 0.245 267 V C 2.552 178.599 176.094 -0.079 0.000 1.045 267 V CA 1.666 63.899 62.300 -0.110 0.000 1.024 267 V CB -0.374 31.400 31.823 -0.082 0.000 0.651 267 V HN 0.331 nan 8.190 nan 0.000 0.449 268 M N 0.444 119.975 119.600 -0.116 0.000 2.117 268 M HA -0.095 4.386 4.480 0.002 0.000 0.262 268 M C 2.324 178.588 176.300 -0.061 0.000 1.065 268 M CA 2.099 57.335 55.300 -0.106 0.000 1.114 268 M CB -1.750 30.722 32.600 -0.214 0.000 1.361 268 M HN 0.459 nan 8.290 nan 0.000 0.408 269 G N -0.634 108.126 108.800 -0.067 0.000 2.408 269 G HA2 -0.166 3.795 3.960 0.002 0.000 0.217 269 G HA3 -0.166 3.795 3.960 0.002 0.000 0.217 269 G C 1.569 176.473 174.900 0.006 0.000 1.150 269 G CA 1.335 46.434 45.100 -0.003 0.000 0.776 269 G HN 0.397 nan 8.290 nan 0.000 0.542 270 T N 1.257 115.803 114.554 -0.013 0.000 2.777 270 T HA 0.010 4.361 4.350 0.002 0.000 0.266 270 T C 2.193 176.925 174.700 0.054 0.000 1.040 270 T CA 0.529 62.633 62.100 0.007 0.000 1.141 270 T CB -0.172 68.679 68.868 -0.029 0.000 0.868 270 T HN 0.133 nan 8.240 nan 0.000 0.444 271 L N 0.642 121.906 121.223 0.068 0.000 2.622 271 L HA 0.171 4.512 4.340 0.002 0.000 0.233 271 L C 1.808 178.811 176.870 0.222 0.000 1.156 271 L CA 0.350 55.286 54.840 0.161 0.000 0.866 271 L CB -0.650 41.509 42.059 0.166 0.000 0.980 271 L HN 0.496 nan 8.230 nan 0.000 0.448 272 G N 0.592 109.473 108.800 0.136 0.000 2.147 272 G HA2 -0.259 3.702 3.960 0.002 0.000 0.244 272 G HA3 -0.259 3.702 3.960 0.002 0.000 0.244 272 G C 0.383 175.347 174.900 0.107 0.000 1.005 272 G CA 0.289 45.475 45.100 0.142 0.000 0.713 272 G HN 0.349 nan 8.290 nan 0.000 0.515 273 V N -2.329 117.625 119.914 0.067 0.000 2.572 273 V HA 0.524 4.644 4.120 0.002 0.000 0.274 273 V C -1.623 174.454 176.094 -0.029 0.000 1.075 273 V CA -1.867 60.447 62.300 0.023 0.000 1.237 273 V CB 0.927 32.763 31.823 0.022 0.000 1.517 273 V HN 0.193 nan 8.190 nan 0.000 0.616 274 P HA 0.169 nan 4.420 nan 0.000 0.266 274 P C 0.170 177.421 177.300 -0.080 0.000 1.195 274 P CA 0.124 63.198 63.100 -0.042 0.000 0.768 274 P CB 1.309 33.009 31.700 0.000 0.000 0.838 275 L N 2.789 123.930 121.223 -0.137 0.000 2.456 275 L HA 0.045 4.386 4.340 0.002 0.000 0.272 275 L C 1.673 178.498 176.870 -0.075 0.000 1.189 275 L CA 0.215 54.959 54.840 -0.159 0.000 0.846 275 L CB -0.006 41.914 42.059 -0.231 0.000 1.111 275 L HN 0.363 nan 8.230 nan 0.000 0.475 276 D N 0.243 120.616 120.400 -0.045 0.000 2.289 276 D HA -0.018 4.623 4.640 0.002 0.000 0.207 276 D C 0.762 177.063 176.300 0.002 0.000 0.966 276 D CA 0.873 54.866 54.000 -0.011 0.000 0.868 276 D CB 0.521 41.331 40.800 0.016 0.000 0.943 276 D HN 0.715 nan 8.370 nan 0.000 0.514 277 T N -2.160 112.398 114.554 0.007 0.000 2.906 277 T HA 0.659 5.010 4.350 0.002 0.000 0.295 277 T C -0.341 174.370 174.700 0.018 0.000 1.061 277 T CA -0.953 61.164 62.100 0.029 0.000 1.000 277 T CB 2.601 71.502 68.868 0.055 0.000 1.103 277 T HN -0.029 nan 8.240 nan 0.000 0.486 278 A N 3.189 126.024 122.820 0.024 0.000 2.498 278 A HA 0.550 4.871 4.320 0.002 0.000 0.239 278 A C -2.234 175.354 177.584 0.006 0.000 1.068 278 A CA -1.034 51.008 52.037 0.008 0.000 0.766 278 A CB -0.979 18.032 19.000 0.019 0.000 1.003 278 A HN 0.740 nan 8.150 nan 0.000 0.497 279 P HA 0.221 nan 4.420 nan 0.000 0.267 279 P C 0.608 177.857 177.300 -0.085 0.000 1.209 279 P CA 0.532 63.643 63.100 0.020 0.000 0.763 279 P CB 0.630 32.336 31.700 0.010 0.000 0.816 280 G N 2.532 111.293 108.800 -0.064 0.000 2.651 280 G HA2 0.167 4.128 3.960 0.002 0.000 0.260 280 G HA3 0.167 4.128 3.960 0.002 0.000 0.260 280 G C -0.811 174.005 174.900 -0.139 0.000 1.216 280 G CA -0.378 44.658 45.100 -0.107 0.000 0.913 280 G HN 0.310 nan 8.290 nan 0.000 0.535 281 Y N -0.087 120.183 120.300 -0.050 0.000 2.702 281 Y HA 0.217 4.768 4.550 0.002 0.000 0.336 281 Y C 1.422 177.276 175.900 -0.077 0.000 1.235 281 Y CA 1.381 59.437 58.100 -0.075 0.000 1.492 281 Y CB 0.741 39.187 38.460 -0.023 0.000 1.308 281 Y HN 1.030 nan 8.280 nan 0.000 0.589 282 A N 1.763 124.625 122.820 0.070 0.000 2.899 282 A HA -0.243 4.078 4.320 0.002 0.000 0.257 282 A C 0.833 178.382 177.584 -0.058 0.000 1.335 282 A CA 0.703 52.745 52.037 0.008 0.000 0.924 282 A CB -2.174 16.839 19.000 0.021 0.000 1.105 282 A HN 0.530 nan 8.150 nan 0.000 0.765 283 S N 1.283 116.932 115.700 -0.085 0.000 2.576 283 S HA 0.485 4.956 4.470 0.002 0.000 0.272 283 S C 0.427 174.946 174.600 -0.134 0.000 1.352 283 S CA 0.346 58.454 58.200 -0.153 0.000 1.021 283 S CB 0.375 63.506 63.200 -0.115 0.000 0.887 283 S HN 1.110 nan 8.310 nan 0.000 0.542 284 N N 0.559 119.125 118.700 -0.224 0.000 2.710 284 N HA 0.460 5.201 4.740 0.002 0.000 0.257 284 N C -1.730 173.729 175.510 -0.084 0.000 1.327 284 N CA -0.786 52.196 53.050 -0.113 0.000 0.861 284 N CB 1.605 40.020 38.487 -0.121 0.000 1.532 284 N HN 0.606 nan 8.380 nan 0.000 0.499 285 L N -0.351 120.903 121.223 0.051 0.000 2.431 285 L HA 0.655 4.996 4.340 0.002 0.000 0.266 285 L C -1.638 175.283 176.870 0.085 0.000 0.978 285 L CA -0.469 54.452 54.840 0.135 0.000 0.822 285 L CB 2.174 44.368 42.059 0.224 0.000 1.310 285 L HN 0.633 nan 8.230 nan 0.000 0.409 286 E N 4.887 125.141 120.200 0.090 0.000 2.256 286 E HA 0.483 4.834 4.350 0.002 0.000 0.268 286 E C -1.175 175.486 176.600 0.101 0.000 0.877 286 E CA -0.306 56.132 56.400 0.064 0.000 0.757 286 E CB 2.466 32.200 29.700 0.057 0.000 1.183 286 E HN 0.579 nan 8.360 nan 0.000 0.418 287 M N 2.347 121.996 119.600 0.082 0.000 2.080 287 M HA 0.299 4.780 4.480 0.002 0.000 0.350 287 M C -0.432 175.906 176.300 0.063 0.000 1.173 287 M CA -0.100 55.268 55.300 0.113 0.000 1.052 287 M CB 0.843 33.525 32.600 0.138 0.000 1.577 287 M HN 0.343 nan 8.290 nan 0.000 0.455 288 E N 2.825 123.081 120.200 0.094 0.000 2.166 288 E HA 0.500 4.851 4.350 0.002 0.000 0.275 288 E C -1.387 175.204 176.600 -0.015 0.000 0.941 288 E CA -0.820 55.560 56.400 -0.034 0.000 0.784 288 E CB 2.372 32.083 29.700 0.018 0.000 1.115 288 E HN 0.394 nan 8.360 nan 0.000 0.399 289 L N 3.860 125.006 121.223 -0.128 0.000 2.313 289 L HA 0.429 4.770 4.340 0.002 0.000 0.283 289 L C -1.779 174.987 176.870 -0.175 0.000 1.013 289 L CA -0.398 54.449 54.840 0.011 0.000 0.816 289 L CB 0.468 42.620 42.059 0.155 0.000 1.236 289 L HN 0.443 nan 8.230 nan 0.000 0.419 290 Y N 3.579 123.958 120.300 0.131 0.000 2.468 290 Y HA 0.594 5.146 4.550 0.002 0.000 0.342 290 Y C -0.245 175.713 175.900 0.098 0.000 1.021 290 Y CA -0.657 57.503 58.100 0.100 0.000 1.079 290 Y CB 1.882 40.377 38.460 0.058 0.000 1.226 290 Y HN 0.490 nan 8.280 nan 0.000 0.460 291 K N 1.895 122.399 120.400 0.174 0.000 2.397 291 K HA 0.336 4.657 4.320 0.002 0.000 0.253 291 K C -2.018 174.537 176.600 -0.076 0.000 0.932 291 K CA -0.608 55.630 56.287 -0.083 0.000 0.795 291 K CB 1.404 33.858 32.500 -0.078 0.000 1.159 291 K HN 0.677 nan 8.250 nan 0.000 0.424 292 D N 3.528 123.824 120.400 -0.173 0.000 2.389 292 D HA 0.312 4.953 4.640 0.002 0.000 0.256 292 D C 0.580 176.792 176.300 -0.147 0.000 1.239 292 D CA 0.835 54.774 54.000 -0.103 0.000 0.925 292 D CB 0.982 41.748 40.800 -0.057 0.000 1.145 292 D HN 0.865 nan 8.370 nan 0.000 0.542 293 G N 3.487 112.212 108.800 -0.126 0.000 2.602 293 G HA2 -0.437 3.524 3.960 0.002 0.000 0.310 293 G HA3 -0.437 3.524 3.960 0.002 0.000 0.310 293 G C 0.882 175.670 174.900 -0.187 0.000 1.183 293 G CA 0.979 46.013 45.100 -0.110 0.000 0.979 293 G HN 0.630 nan 8.290 nan 0.000 0.545 294 D N 0.252 120.567 120.400 -0.141 0.000 2.349 294 D HA 0.538 5.179 4.640 0.002 0.000 0.214 294 D C 0.950 177.144 176.300 -0.177 0.000 1.063 294 D CA 0.887 54.821 54.000 -0.111 0.000 0.847 294 D CB 0.064 40.864 40.800 -0.000 0.000 0.933 294 D HN 0.537 nan 8.370 nan 0.000 0.513 295 I N 1.321 121.740 120.570 -0.252 0.000 2.325 295 I HA 0.356 4.527 4.170 0.002 0.000 0.291 295 I C -0.890 175.035 176.117 -0.320 0.000 1.019 295 I CA -1.614 59.586 61.300 -0.167 0.000 1.302 295 I CB -0.155 37.795 38.000 -0.084 0.000 1.401 295 I HN 0.142 nan 8.210 nan 0.000 0.485 296 Y N 4.113 124.442 120.300 0.049 0.000 2.377 296 Y HA 0.572 5.123 4.550 0.001 0.000 0.339 296 Y C 0.837 176.782 175.900 0.075 0.000 1.011 296 Y CA -0.645 57.496 58.100 0.069 0.000 1.093 296 Y CB 2.000 40.492 38.460 0.054 0.000 1.201 296 Y HN 0.609 nan 8.280 nan 0.000 0.455 297 T N -0.668 114.035 114.554 0.248 0.000 2.906 297 T HA 0.859 5.209 4.350 0.002 0.000 0.295 297 T C -1.306 173.543 174.700 0.249 0.000 1.075 297 T CA -0.849 61.362 62.100 0.185 0.000 1.005 297 T CB 1.515 70.437 68.868 0.091 0.000 1.136 297 T HN 0.322 nan 8.240 nan 0.000 0.498 298 V N 1.494 121.517 119.914 0.180 0.000 2.735 298 V HA 0.659 4.780 4.120 0.002 0.000 0.310 298 V C -0.401 175.784 176.094 0.151 0.000 1.061 298 V CA -0.944 61.473 62.300 0.196 0.000 0.913 298 V CB 2.001 33.912 31.823 0.145 0.000 1.005 298 V HN 0.946 nan 8.190 nan 0.000 0.428 299 K N 3.305 123.829 120.400 0.207 0.000 2.395 299 K HA 0.696 5.016 4.320 0.002 0.000 0.247 299 K C -1.571 175.175 176.600 0.245 0.000 0.973 299 K CA -0.831 55.541 56.287 0.142 0.000 0.828 299 K CB 2.977 35.484 32.500 0.010 0.000 1.272 299 K HN 0.427 nan 8.250 nan 0.000 0.439 300 L N 2.239 123.631 121.223 0.283 0.000 2.372 300 L HA 0.464 4.804 4.340 0.002 0.000 0.274 300 L C -1.157 175.925 176.870 0.353 0.000 0.988 300 L CA -0.657 54.345 54.840 0.270 0.000 0.833 300 L CB 1.502 43.669 42.059 0.180 0.000 1.236 300 L HN 0.611 nan 8.230 nan 0.000 0.410 301 R N 3.824 124.477 120.500 0.254 0.000 2.437 301 R HA 0.401 4.741 4.340 0.002 0.000 0.310 301 R C -2.026 174.353 176.300 0.131 0.000 0.955 301 R CA -0.492 55.671 56.100 0.105 0.000 0.851 301 R CB 1.786 32.057 30.300 -0.048 0.000 1.161 301 R HN 0.557 nan 8.270 nan 0.000 0.446 302 Y N 4.817 125.104 120.300 -0.023 0.000 2.373 302 Y HA 0.225 4.776 4.550 0.002 0.000 0.336 302 Y C -0.606 175.267 175.900 -0.045 0.000 0.979 302 Y CA -0.876 57.211 58.100 -0.023 0.000 1.080 302 Y CB 1.302 39.758 38.460 -0.006 0.000 1.190 302 Y HN 0.817 nan 8.280 nan 0.000 0.446 303 N N 4.340 122.601 118.700 -0.732 0.000 2.707 303 N HA -0.207 4.534 4.740 0.002 0.000 0.253 303 N C 0.876 176.225 175.510 -0.268 0.000 0.998 303 N CA 1.883 54.597 53.050 -0.560 0.000 0.751 303 N CB -1.122 36.938 38.487 -0.713 0.000 0.920 303 N HN 1.402 nan 8.380 nan 0.000 0.539 304 G N -3.067 105.602 108.800 -0.218 0.000 2.176 304 G HA2 -0.317 3.644 3.960 0.002 0.000 0.253 304 G HA3 -0.317 3.644 3.960 0.002 0.000 0.253 304 G C -0.102 174.688 174.900 -0.183 0.000 0.979 304 G CA 0.657 45.647 45.100 -0.184 0.000 0.641 304 G HN 0.560 nan 8.290 nan 0.000 0.530 305 K N -0.868 119.445 120.400 -0.145 0.000 2.422 305 K HA 0.646 4.967 4.320 0.002 0.000 0.251 305 K C -0.637 175.920 176.600 -0.072 0.000 0.933 305 K CA -1.027 55.197 56.287 -0.104 0.000 0.798 305 K CB 1.489 33.990 32.500 0.003 0.000 1.238 305 K HN 0.304 nan 8.250 nan 0.000 0.428 306 Y N 0.197 120.539 120.300 0.071 0.000 2.411 306 Y HA 0.308 4.859 4.550 0.002 0.000 0.333 306 Y C 0.670 176.614 175.900 0.073 0.000 1.186 306 Y CA -0.397 57.750 58.100 0.077 0.000 1.381 306 Y CB 0.735 39.233 38.460 0.064 0.000 1.273 306 Y HN 0.241 nan 8.280 nan 0.000 0.546 307 V N 2.598 122.672 119.914 0.268 0.000 2.459 307 V HA 0.581 4.702 4.120 0.002 0.000 0.295 307 V C -0.079 176.082 176.094 0.112 0.000 1.029 307 V CA -1.433 60.961 62.300 0.156 0.000 0.874 307 V CB 1.174 33.072 31.823 0.126 0.000 0.985 307 V HN 0.669 nan 8.190 nan 0.000 0.438 308 K N 5.383 125.824 120.400 0.068 0.000 2.263 308 K HA 0.640 4.961 4.320 0.002 0.000 0.282 308 K C -0.468 176.132 176.600 -0.001 0.000 1.089 308 K CA -0.291 56.012 56.287 0.026 0.000 0.907 308 K CB 0.120 32.630 32.500 0.017 0.000 1.148 308 K HN 0.690 nan 8.250 nan 0.000 0.470 309 L N 3.037 124.241 121.223 -0.031 0.000 2.467 309 L HA 0.164 4.505 4.340 0.002 0.000 0.270 309 L C -1.150 175.632 176.870 -0.148 0.000 1.205 309 L CA -1.819 52.961 54.840 -0.101 0.000 0.828 309 L CB 1.434 43.385 42.059 -0.180 0.000 1.101 309 L HN 0.501 nan 8.230 nan 0.000 0.479 310 P HA -0.123 nan 4.420 nan 0.000 0.228 310 P C 1.105 178.301 177.300 -0.173 0.000 1.151 310 P CA 1.097 64.120 63.100 -0.128 0.000 0.770 310 P CB 0.047 31.709 31.700 -0.063 0.000 0.786 311 I N -7.321 113.071 120.570 -0.298 0.000 3.956 311 I HA 0.247 4.418 4.170 0.002 0.000 0.333 311 I C 0.690 176.723 176.117 -0.140 0.000 1.302 311 I CA -0.022 61.140 61.300 -0.230 0.000 1.122 311 I CB -0.315 37.483 38.000 -0.337 0.000 1.013 311 I HN -0.229 nan 8.210 nan 0.000 0.405 312 M N 2.555 122.081 119.600 -0.124 0.000 2.291 312 M HA 0.242 4.723 4.480 0.002 0.000 0.324 312 M C -0.012 176.253 176.300 -0.058 0.000 1.148 312 M CA -0.553 54.700 55.300 -0.080 0.000 1.104 312 M CB 0.963 33.522 32.600 -0.069 0.000 1.483 312 M HN 0.188 nan 8.290 nan 0.000 0.467 313 D N 1.344 121.713 120.400 -0.051 0.000 2.440 313 D HA 0.273 4.914 4.640 0.002 0.000 0.269 313 D C 1.054 177.330 176.300 -0.040 0.000 1.249 313 D CA -0.223 53.752 54.000 -0.042 0.000 1.055 313 D CB 0.184 40.960 40.800 -0.041 0.000 1.104 313 D HN 0.523 nan 8.370 nan 0.000 0.561 314 K N -0.534 119.846 120.400 -0.034 0.000 2.211 314 K HA -0.140 4.181 4.320 0.002 0.000 0.204 314 K C 1.532 178.110 176.600 -0.036 0.000 1.047 314 K CA 1.725 57.996 56.287 -0.027 0.000 0.935 314 K CB -1.381 31.106 32.500 -0.022 0.000 0.728 314 K HN 0.631 nan 8.250 nan 0.000 0.452 315 N N 0.795 119.461 118.700 -0.057 0.000 2.276 315 N HA 0.037 4.778 4.740 0.002 0.000 0.212 315 N C -0.760 174.672 175.510 -0.131 0.000 1.127 315 N CA -0.129 52.869 53.050 -0.086 0.000 0.834 315 N CB 0.396 38.822 38.487 -0.102 0.000 1.014 315 N HN 0.333 nan 8.380 nan 0.000 0.491 316 N N 0.718 119.363 118.700 -0.092 0.000 2.727 316 N HA -0.154 4.587 4.740 0.002 0.000 0.249 316 N C -1.075 174.350 175.510 -0.141 0.000 1.048 316 N CA 1.215 54.207 53.050 -0.097 0.000 0.714 316 N CB -1.528 36.908 38.487 -0.086 0.000 0.959 316 N HN 0.444 nan 8.380 nan 0.000 0.544 317 S N -1.627 114.007 115.700 -0.111 0.000 2.595 317 S HA 0.864 5.335 4.470 0.002 0.000 0.281 317 S C 0.050 174.620 174.600 -0.051 0.000 1.117 317 S CA -0.376 57.769 58.200 -0.092 0.000 0.873 317 S CB 3.206 66.328 63.200 -0.129 0.000 1.108 317 S HN 0.706 nan 8.310 nan 0.000 0.477 318 C N -0.164 119.126 119.300 -0.017 0.000 3.239 318 C HA 0.903 5.364 4.460 0.002 0.000 0.317 318 C C 0.215 175.225 174.990 0.034 0.000 1.310 318 C CA -0.414 58.601 59.018 -0.005 0.000 1.371 318 C CB 0.814 28.541 27.740 -0.023 0.000 1.714 318 C HN 1.316 nan 8.230 nan 0.000 0.473 319 S N 1.044 116.768 115.700 0.040 0.000 2.584 319 S HA 0.298 4.769 4.470 0.002 0.000 0.270 319 S C 0.756 175.408 174.600 0.087 0.000 1.346 319 S CA -0.111 58.134 58.200 0.075 0.000 1.018 319 S CB 0.696 63.937 63.200 0.067 0.000 0.899 319 S HN 1.553 nan 8.310 nan 0.000 0.542 320 L N 1.137 122.431 121.223 0.117 0.000 2.083 320 L HA -0.035 4.306 4.340 0.002 0.000 0.209 320 L C 1.688 178.598 176.870 0.066 0.000 1.083 320 L CA 1.952 56.846 54.840 0.091 0.000 0.752 320 L CB -1.316 40.788 42.059 0.073 0.000 0.899 320 L HN 0.765 nan 8.230 nan 0.000 0.433 321 D N 0.164 120.604 120.400 0.067 0.000 2.104 321 D HA -0.201 4.440 4.640 0.002 0.000 0.194 321 D C 2.212 178.548 176.300 0.060 0.000 0.994 321 D CA 1.693 55.725 54.000 0.054 0.000 0.830 321 D CB -0.306 40.526 40.800 0.054 0.000 0.959 321 D HN 0.504 nan 8.370 nan 0.000 0.452 322 A N 0.932 123.788 122.820 0.061 0.000 1.902 322 A HA -0.115 4.206 4.320 0.002 0.000 0.217 322 A C 2.285 179.928 177.584 0.098 0.000 1.181 322 A CA 0.801 52.876 52.037 0.062 0.000 0.623 322 A CB -0.788 18.232 19.000 0.033 0.000 0.818 322 A HN 0.261 nan 8.150 nan 0.000 0.443 323 L N -0.271 121.010 121.223 0.097 0.000 2.046 323 L HA -0.208 4.133 4.340 0.002 0.000 0.208 323 L C 2.131 179.098 176.870 0.163 0.000 1.077 323 L CA 1.670 56.597 54.840 0.146 0.000 0.747 323 L CB -0.526 41.605 42.059 0.119 0.000 0.896 323 L HN 0.423 nan 8.230 nan 0.000 0.432 324 N N 0.671 119.433 118.700 0.104 0.000 2.120 324 N HA -0.207 4.534 4.740 0.002 0.000 0.188 324 N C 1.955 177.515 175.510 0.083 0.000 1.024 324 N CA 2.074 55.170 53.050 0.077 0.000 0.852 324 N CB -0.289 38.224 38.487 0.044 0.000 1.003 324 N HN 0.374 nan 8.380 nan 0.000 0.424 325 K N 0.755 121.211 120.400 0.094 0.000 2.057 325 K HA -0.140 4.181 4.320 0.002 0.000 0.206 325 K C 2.000 178.676 176.600 0.126 0.000 1.050 325 K CA 1.227 57.568 56.287 0.089 0.000 0.935 325 K CB -1.380 31.169 32.500 0.081 0.000 0.715 325 K HN 0.296 nan 8.250 nan 0.000 0.439 326 Y N 0.179 120.496 120.300 0.029 0.000 2.145 326 Y HA -0.141 4.410 4.550 0.001 0.000 0.286 326 Y C 2.406 178.334 175.900 0.047 0.000 1.145 326 Y CA 2.390 60.511 58.100 0.034 0.000 1.148 326 Y CB -0.243 38.240 38.460 0.039 0.000 0.981 326 Y HN 0.266 nan 8.280 nan 0.000 0.507 327 M N 0.647 120.261 119.600 0.024 0.000 2.132 327 M HA -0.121 4.360 4.480 0.002 0.000 0.263 327 M C 2.390 178.676 176.300 -0.024 0.000 1.065 327 M CA 2.443 57.719 55.300 -0.039 0.000 1.122 327 M CB -1.083 31.547 32.600 0.049 0.000 1.365 327 M HN 0.401 nan 8.290 nan 0.000 0.411 328 Q N -0.338 119.465 119.800 0.005 0.000 2.077 328 Q HA -0.210 4.131 4.340 0.002 0.000 0.206 328 Q C 2.217 178.197 176.000 -0.032 0.000 0.989 328 Q CA 2.958 58.762 55.803 0.002 0.000 0.853 328 Q CB -2.080 26.665 28.738 0.012 0.000 0.907 328 Q HN 0.875 nan 8.270 nan 0.000 0.418 329 S N -0.065 115.601 115.700 -0.055 0.000 2.368 329 S HA -0.097 4.374 4.470 0.002 0.000 0.225 329 S C 2.114 176.626 174.600 -0.147 0.000 1.030 329 S CA 1.333 59.479 58.200 -0.091 0.000 0.999 329 S CB -0.488 62.669 63.200 -0.071 0.000 0.844 329 S HN 0.651 nan 8.310 nan 0.000 0.459 330 I N 2.582 123.052 120.570 -0.167 0.000 2.179 330 I HA -0.197 3.974 4.170 0.002 0.000 0.242 330 I C 2.544 178.609 176.117 -0.087 0.000 1.088 330 I CA 1.255 62.484 61.300 -0.117 0.000 1.357 330 I CB -0.617 37.334 38.000 -0.081 0.000 1.051 330 I HN 0.292 nan 8.210 nan 0.000 0.409 331 N N 0.952 119.644 118.700 -0.013 0.000 2.061 331 N HA -0.218 4.523 4.740 0.002 0.000 0.193 331 N C 1.749 177.204 175.510 -0.092 0.000 1.030 331 N CA 1.569 54.628 53.050 0.014 0.000 0.856 331 N CB -0.367 38.175 38.487 0.092 0.000 1.023 331 N HN 0.460 nan 8.380 nan 0.000 0.424 332 E N 0.726 120.865 120.200 -0.101 0.000 2.077 332 E HA -0.158 4.193 4.350 0.002 0.000 0.193 332 E C 1.906 178.371 176.600 -0.225 0.000 0.989 332 E CA 0.840 57.166 56.400 -0.124 0.000 0.800 332 E CB -0.036 29.606 29.700 -0.097 0.000 0.746 332 E HN 0.349 nan 8.360 nan 0.000 0.452 333 K N -0.027 120.166 120.400 -0.346 0.000 2.103 333 K HA -0.109 4.212 4.320 0.002 0.000 0.207 333 K C 0.053 176.136 176.600 -0.863 0.000 1.048 333 K CA 0.946 56.860 56.287 -0.622 0.000 0.930 333 K CB 0.123 32.138 32.500 -0.808 0.000 0.716 333 K HN -0.085 nan 8.250 nan 0.000 0.444 334 F N 0.000 119.703 119.950 -0.412 0.000 2.286 334 F HA 0.000 4.528 4.527 0.002 0.000 0.279 334 F CA 0.000 57.713 58.000 -0.478 0.000 1.383 334 F CB 0.000 38.443 39.000 -0.928 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574