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 3it0_1_B 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 0.190 0.000 1.055 6 S CA 0.000 58.252 58.200 0.086 0.000 1.107 6 S CB 0.000 63.224 63.200 0.040 0.000 0.593 7 K N 2.401 122.937 120.400 0.228 0.000 2.318 7 K HA 0.839 5.158 4.320 -0.001 0.000 0.249 7 K C -0.685 176.086 176.600 0.285 0.000 0.942 7 K CA -0.757 55.696 56.287 0.276 0.000 0.808 7 K CB 1.353 33.955 32.500 0.171 0.000 1.189 7 K HN 0.843 nan 8.250 nan 0.000 0.428 8 L N 2.923 124.275 121.223 0.216 0.000 2.462 8 L HA 0.358 4.698 4.340 -0.001 0.000 0.272 8 L C 0.917 177.747 176.870 -0.068 0.000 1.166 8 L CA 0.111 54.813 54.840 -0.230 0.000 0.880 8 L CB 0.139 41.961 42.059 -0.396 0.000 1.142 8 L HN 0.812 nan 8.230 nan 0.000 0.473 9 I N 1.943 122.475 120.570 -0.063 0.000 4.288 9 I HA 0.472 4.642 4.170 -0.001 0.000 0.331 9 I C -0.235 175.969 176.117 0.144 0.000 1.322 9 I CA -0.293 61.048 61.300 0.068 0.000 1.149 9 I CB 0.355 38.436 38.000 0.134 0.000 1.112 9 I HN 0.446 nan 8.210 nan 0.000 0.403 10 F N 0.888 120.757 119.950 -0.136 0.000 2.708 10 F HA 0.699 5.225 4.527 -0.001 0.000 0.309 10 F C -1.971 173.708 175.800 -0.201 0.000 1.120 10 F CA -0.777 57.152 58.000 -0.118 0.000 0.978 10 F CB 1.801 40.773 39.000 -0.048 0.000 1.283 10 F HN -0.311 nan 8.300 nan 0.000 0.439 11 V N 3.536 122.783 119.914 -1.110 0.000 2.638 11 V HA 0.608 4.727 4.120 -0.001 0.000 0.306 11 V C -0.836 174.679 176.094 -0.964 0.000 1.052 11 V CA -0.763 61.032 62.300 -0.841 0.000 0.885 11 V CB 1.869 33.169 31.823 -0.872 0.000 0.999 11 V HN 0.788 nan 8.190 nan 0.000 0.424 12 S N 5.377 120.874 115.700 -0.338 0.000 2.454 12 S HA 0.824 5.294 4.470 -0.001 0.000 0.306 12 S C -0.726 173.874 174.600 0.001 0.000 1.100 12 S CA -0.529 57.633 58.200 -0.063 0.000 1.087 12 S CB 0.973 64.350 63.200 0.296 0.000 1.019 12 S HN 0.760 nan 8.310 nan 0.000 0.480 13 M N 5.643 125.273 119.600 0.051 0.000 2.457 13 M HA 0.620 5.099 4.480 -0.001 0.000 0.300 13 M C -1.978 174.479 176.300 0.262 0.000 1.141 13 M CA -0.646 54.694 55.300 0.068 0.000 0.901 13 M CB 1.418 33.949 32.600 -0.113 0.000 1.687 13 M HN 0.630 nan 8.290 nan 0.000 0.449 14 I N 2.833 123.532 120.570 0.216 0.000 2.474 14 I HA 0.503 4.672 4.170 -0.001 0.000 0.294 14 I C -0.231 176.000 176.117 0.189 0.000 1.005 14 I CA -0.650 60.805 61.300 0.257 0.000 1.113 14 I CB 2.471 40.578 38.000 0.178 0.000 1.289 14 I HN 0.737 nan 8.210 nan 0.000 0.436 15 T N 2.408 117.111 114.554 0.248 0.000 2.912 15 T HA 0.535 4.885 4.350 -0.001 0.000 0.288 15 T C -0.397 174.342 174.700 0.066 0.000 1.030 15 T CA -0.943 61.237 62.100 0.133 0.000 1.020 15 T CB 2.121 71.087 68.868 0.163 0.000 1.056 15 T HN 0.588 nan 8.240 nan 0.000 0.480 16 R N 1.011 121.508 120.500 -0.005 0.000 2.459 16 R HA 0.356 4.695 4.340 -0.001 0.000 0.281 16 R C 0.405 176.643 176.300 -0.103 0.000 1.050 16 R CA -0.550 55.488 56.100 -0.103 0.000 1.055 16 R CB 0.390 30.599 30.300 -0.152 0.000 1.045 16 R HN 0.994 nan 8.270 nan 0.000 0.495 17 H N 0.776 119.845 119.070 -0.001 0.000 2.703 17 H HA 0.315 4.870 4.556 -0.001 0.000 0.377 17 H C 0.510 175.868 175.328 0.050 0.000 1.392 17 H CA -0.139 55.905 56.048 -0.006 0.000 1.458 17 H CB 0.162 29.889 29.762 -0.059 0.000 1.529 17 H HN 0.700 nan 8.280 nan 0.000 0.619 18 G N -0.932 107.970 108.800 0.170 0.000 2.563 18 G HA2 0.069 4.028 3.960 -0.001 0.000 0.283 18 G HA3 0.069 4.028 3.960 -0.001 0.000 0.283 18 G C -0.510 174.202 174.900 -0.314 0.000 1.309 18 G CA -0.371 44.724 45.100 -0.010 0.000 1.022 18 G HN 0.929 nan 8.290 nan 0.000 0.501 19 D N -0.080 119.830 120.400 -0.817 0.000 2.648 19 D HA 0.016 4.656 4.640 -0.001 0.000 0.229 19 D C 0.528 176.468 176.300 -0.600 0.000 1.119 19 D CA 0.643 53.841 54.000 -1.336 0.000 0.850 19 D CB 0.446 40.832 40.800 -0.689 0.000 1.169 19 D HN 0.511 nan 8.370 nan 0.000 0.489 20 R N 1.540 121.728 120.500 -0.521 0.000 2.888 20 R HA 0.754 5.093 4.340 -0.001 0.000 0.264 20 R C -0.711 175.356 176.300 -0.389 0.000 1.045 20 R CA -1.135 54.768 56.100 -0.328 0.000 0.962 20 R CB 0.815 30.932 30.300 -0.306 0.000 1.210 20 R HN 0.245 nan 8.270 nan 0.000 0.479 21 A N 1.360 123.909 122.820 -0.451 0.000 2.386 21 A HA 0.466 4.785 4.320 -0.001 0.000 0.246 21 A C -2.124 175.008 177.584 -0.752 0.000 1.089 21 A CA -1.281 50.325 52.037 -0.718 0.000 0.790 21 A CB -0.413 18.273 19.000 -0.525 0.000 1.042 21 A HN 0.604 nan 8.150 nan 0.000 0.497 22 P HA 0.253 nan 4.420 nan 0.000 0.275 22 P C 0.060 177.073 177.300 -0.477 0.000 1.266 22 P CA -0.148 62.571 63.100 -0.634 0.000 0.793 22 P CB 0.193 31.637 31.700 -0.428 0.000 1.074 23 F N -0.569 119.331 119.950 -0.085 0.000 2.387 23 F HA 0.262 4.788 4.527 -0.001 0.000 0.294 23 F C 1.519 177.306 175.800 -0.022 0.000 1.093 23 F CA 0.758 58.721 58.000 -0.061 0.000 1.420 23 F CB -0.731 38.229 39.000 -0.068 0.000 1.086 23 F HN 0.222 nan 8.300 nan 0.000 0.531 24 A N -0.602 122.324 122.820 0.177 0.000 2.344 24 A HA 0.691 5.010 4.320 -0.001 0.000 0.307 24 A C -0.656 177.031 177.584 0.171 0.000 1.151 24 A CA -0.593 51.537 52.037 0.156 0.000 0.842 24 A CB 0.836 19.929 19.000 0.155 0.000 1.350 24 A HN 0.064 nan 8.150 nan 0.000 0.459 25 N N -0.653 118.152 118.700 0.175 0.000 2.265 25 N HA 0.494 5.233 4.740 -0.001 0.000 0.300 25 N C -1.274 174.338 175.510 0.170 0.000 1.148 25 N CA -0.402 52.782 53.050 0.223 0.000 0.772 25 N CB 1.555 40.175 38.487 0.221 0.000 1.434 25 N HN 0.545 nan 8.380 nan 0.000 0.481 26 I N 2.113 122.795 120.570 0.186 0.000 2.396 26 I HA 0.082 4.252 4.170 -0.001 0.000 0.289 26 I C 1.925 178.064 176.117 0.036 0.000 1.056 26 I CA -0.017 61.347 61.300 0.108 0.000 1.365 26 I CB 0.980 39.053 38.000 0.122 0.000 1.407 26 I HN 0.732 nan 8.210 nan 0.000 0.509 27 E N 5.066 125.286 120.200 0.034 0.000 2.085 27 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 27 E C 1.267 177.855 176.600 -0.019 0.000 0.994 27 E CA 1.564 57.973 56.400 0.015 0.000 0.801 27 E CB -0.397 29.318 29.700 0.025 0.000 0.743 27 E HN 0.702 nan 8.360 nan 0.000 0.453 28 N N -0.084 118.598 118.700 -0.030 0.000 2.314 28 N HA 0.376 5.116 4.740 -0.001 0.000 0.200 28 N C -0.087 175.351 175.510 -0.121 0.000 1.135 28 N CA 0.685 53.703 53.050 -0.053 0.000 0.835 28 N CB 0.948 39.422 38.487 -0.023 0.000 0.989 28 N HN 0.576 nan 8.380 nan 0.000 0.478 29 A N -0.486 122.216 122.820 -0.196 0.000 2.350 29 A HA 0.706 5.025 4.320 -0.001 0.000 0.318 29 A C 0.438 177.792 177.584 -0.384 0.000 1.132 29 A CA -0.370 51.421 52.037 -0.410 0.000 0.811 29 A CB 0.357 18.884 19.000 -0.788 0.000 1.313 29 A HN 0.270 nan 8.150 nan 0.000 0.454 30 N N 0.468 118.899 118.700 -0.448 0.000 2.610 30 N HA 0.466 5.206 4.740 -0.001 0.000 0.309 30 N C -0.755 174.585 175.510 -0.285 0.000 1.536 30 N CA -0.421 52.461 53.050 -0.280 0.000 0.954 30 N CB -0.053 38.327 38.487 -0.179 0.000 1.310 30 N HN 0.496 nan 8.380 nan 0.000 0.502 31 Y N 1.249 121.375 120.300 -0.291 0.000 2.425 31 Y HA 0.397 4.947 4.550 -0.001 0.000 0.331 31 Y C 1.171 176.619 175.900 -0.754 0.000 1.157 31 Y CA -1.015 56.712 58.100 -0.623 0.000 1.372 31 Y CB 1.034 38.959 38.460 -0.891 0.000 1.253 31 Y HN 0.404 nan 8.280 nan 0.000 0.536 32 S N 1.664 116.998 115.700 -0.612 0.000 2.502 32 S HA 0.405 4.874 4.470 -0.001 0.000 0.304 32 S C -0.566 173.695 174.600 -0.565 0.000 1.097 32 S CA -0.955 56.941 58.200 -0.506 0.000 1.045 32 S CB 0.689 63.755 63.200 -0.222 0.000 1.019 32 S HN 0.766 nan 8.310 nan 0.000 0.481 33 W N 1.747 123.008 121.300 -0.065 0.000 3.103 33 W HA 0.432 5.091 4.660 -0.001 0.000 0.325 33 W C 1.806 178.236 176.519 -0.148 0.000 1.170 33 W CA -0.319 56.930 57.345 -0.160 0.000 1.712 33 W CB 0.302 29.649 29.460 -0.189 0.000 1.068 33 W HN 1.168 nan 8.180 nan 0.000 0.592 34 G N 0.728 109.575 108.800 0.080 0.000 2.184 34 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.264 34 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.264 34 G C 0.238 175.164 174.900 0.043 0.000 0.975 34 G CA 0.967 46.093 45.100 0.044 0.000 0.642 34 G HN 0.261 nan 8.290 nan 0.000 0.536 35 T N -0.673 113.922 114.554 0.069 0.000 2.787 35 T HA 0.518 4.867 4.350 -0.001 0.000 0.297 35 T C -0.963 173.769 174.700 0.053 0.000 1.221 35 T CA -0.277 61.843 62.100 0.033 0.000 1.006 35 T CB 1.423 70.285 68.868 -0.011 0.000 1.328 35 T HN 0.117 nan 8.240 nan 0.000 0.509 36 E N 1.573 121.786 120.200 0.021 0.000 2.390 36 E HA 0.257 4.607 4.350 -0.001 0.000 0.261 36 E C 0.113 176.713 176.600 -0.000 0.000 1.076 36 E CA -0.233 56.183 56.400 0.028 0.000 0.905 36 E CB 0.336 30.045 29.700 0.014 0.000 0.984 36 E HN 0.539 nan 8.360 nan 0.000 0.427 37 L N 1.871 123.108 121.223 0.022 0.000 2.559 37 L HA -0.186 4.154 4.340 -0.001 0.000 0.282 37 L C 1.362 178.198 176.870 -0.057 0.000 1.232 37 L CA 1.064 55.886 54.840 -0.029 0.000 0.885 37 L CB -0.250 41.833 42.059 0.041 0.000 1.131 37 L HN 0.915 nan 8.230 nan 0.000 0.498 38 S N -0.073 115.518 115.700 -0.181 0.000 2.929 38 S HA -0.187 4.283 4.470 -0.001 0.000 0.271 38 S C 0.300 174.804 174.600 -0.159 0.000 1.295 38 S CA 1.121 59.214 58.200 -0.179 0.000 1.277 38 S CB -1.290 62.016 63.200 0.177 0.000 1.557 38 S HN 0.747 nan 8.310 nan 0.000 0.666 39 E N 0.839 120.952 120.200 -0.145 0.000 2.349 39 E HA 0.495 4.844 4.350 -0.001 0.000 0.265 39 E C 0.221 176.721 176.600 -0.167 0.000 1.064 39 E CA -0.675 55.649 56.400 -0.127 0.000 0.886 39 E CB 0.897 30.549 29.700 -0.081 0.000 1.036 39 E HN 0.462 nan 8.360 nan 0.000 0.413 40 L N 2.329 123.462 121.223 -0.150 0.000 2.455 40 L HA 0.025 4.364 4.340 -0.001 0.000 0.272 40 L C 0.627 177.432 176.870 -0.109 0.000 1.174 40 L CA 0.441 55.194 54.840 -0.144 0.000 0.869 40 L CB 0.419 42.410 42.059 -0.114 0.000 1.130 40 L HN 0.551 nan 8.230 nan 0.000 0.474 41 T N 1.993 116.483 114.554 -0.107 0.000 2.847 41 T HA 0.412 4.762 4.350 -0.001 0.000 0.279 41 T C -1.852 172.826 174.700 -0.036 0.000 0.984 41 T CA -1.551 60.522 62.100 -0.046 0.000 0.988 41 T CB 0.887 69.776 68.868 0.034 0.000 1.040 41 T HN 0.459 nan 8.240 nan 0.000 0.528 42 P HA -0.015 nan 4.420 nan 0.000 0.215 42 P C 1.643 178.927 177.300 -0.027 0.000 1.153 42 P CA 0.919 64.006 63.100 -0.021 0.000 0.853 42 P CB -0.122 31.575 31.700 -0.005 0.000 0.788 43 I N -0.900 119.658 120.570 -0.020 0.000 2.208 43 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 43 I C 2.421 178.491 176.117 -0.079 0.000 1.097 43 I CA 1.873 63.139 61.300 -0.056 0.000 1.363 43 I CB -1.058 36.877 38.000 -0.108 0.000 1.051 43 I HN 0.031 nan 8.210 nan 0.000 0.413 44 G N 0.315 109.049 108.800 -0.110 0.000 2.408 44 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 44 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 44 G C 1.710 176.574 174.900 -0.060 0.000 1.150 44 G CA 0.396 45.416 45.100 -0.134 0.000 0.776 44 G HN 0.231 nan 8.290 nan 0.000 0.542 45 M N 0.477 120.049 119.600 -0.048 0.000 2.117 45 M HA -0.075 4.404 4.480 -0.001 0.000 0.262 45 M C 2.417 178.729 176.300 0.020 0.000 1.065 45 M CA 1.234 56.519 55.300 -0.025 0.000 1.114 45 M CB -0.418 32.151 32.600 -0.051 0.000 1.361 45 M HN 0.283 nan 8.290 nan 0.000 0.408 46 N N 0.317 119.026 118.700 0.016 0.000 2.166 46 N HA -0.191 4.549 4.740 -0.001 0.000 0.186 46 N C 1.639 177.202 175.510 0.089 0.000 1.019 46 N CA 1.411 54.509 53.050 0.080 0.000 0.856 46 N CB 0.035 38.545 38.487 0.039 0.000 0.993 46 N HN 0.518 nan 8.380 nan 0.000 0.426 47 Q N 0.153 119.966 119.800 0.023 0.000 2.084 47 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 47 Q C 1.784 177.785 176.000 0.002 0.000 0.978 47 Q CA 1.132 56.937 55.803 0.004 0.000 0.844 47 Q CB 0.049 28.781 28.738 -0.010 0.000 0.898 47 Q HN 0.377 nan 8.270 nan 0.000 0.426 48 E N 0.009 120.221 120.200 0.020 0.000 2.072 48 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 48 E C 1.805 178.419 176.600 0.024 0.000 0.985 48 E CA 0.835 57.244 56.400 0.016 0.000 0.801 48 E CB -0.343 29.376 29.700 0.033 0.000 0.750 48 E HN 0.415 nan 8.360 nan 0.000 0.452 49 Y N 2.806 123.072 120.300 -0.057 0.000 2.128 49 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 49 Y C 1.856 177.719 175.900 -0.063 0.000 1.154 49 Y CA 1.708 59.771 58.100 -0.062 0.000 1.149 49 Y CB -0.357 38.068 38.460 -0.060 0.000 0.976 49 Y HN -0.022 nan 8.280 nan 0.000 0.505 50 N N 0.411 118.980 118.700 -0.219 0.000 2.244 50 N HA -0.156 4.584 4.740 -0.001 0.000 0.183 50 N C 1.877 177.241 175.510 -0.243 0.000 1.016 50 N CA 1.347 54.215 53.050 -0.302 0.000 0.866 50 N CB -0.495 37.914 38.487 -0.129 0.000 0.980 50 N HN 0.437 nan 8.380 nan 0.000 0.430 51 L N 1.230 122.354 121.223 -0.165 0.000 2.046 51 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 51 L C 2.109 178.870 176.870 -0.182 0.000 1.077 51 L CA 1.748 56.496 54.840 -0.153 0.000 0.747 51 L CB -1.166 40.823 42.059 -0.117 0.000 0.896 51 L HN 0.088 nan 8.230 nan 0.000 0.432 52 G N -0.138 108.544 108.800 -0.196 0.000 2.476 52 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 52 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 52 G C 1.612 176.365 174.900 -0.245 0.000 1.164 52 G CA 1.271 46.250 45.100 -0.202 0.000 0.768 52 G HN 0.460 nan 8.290 nan 0.000 0.560 53 L N -0.177 120.840 121.223 -0.342 0.000 2.046 53 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 53 L C 3.173 179.909 176.870 -0.224 0.000 1.077 53 L CA 1.413 56.066 54.840 -0.312 0.000 0.747 53 L CB -0.503 41.319 42.059 -0.396 0.000 0.896 53 L HN 0.298 nan 8.230 nan 0.000 0.432 54 Q N -0.159 119.516 119.800 -0.208 0.000 2.119 54 Q HA -0.164 4.175 4.340 -0.001 0.000 0.201 54 Q C 2.344 178.242 176.000 -0.170 0.000 0.972 54 Q CA 1.232 56.931 55.803 -0.174 0.000 0.847 54 Q CB -0.135 28.507 28.738 -0.160 0.000 0.903 54 Q HN 0.497 nan 8.270 nan 0.000 0.433 55 L N 0.138 121.270 121.223 -0.151 0.000 2.141 55 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 55 L C 2.597 179.417 176.870 -0.082 0.000 1.094 55 L CA 0.965 55.753 54.840 -0.087 0.000 0.763 55 L CB -0.307 41.731 42.059 -0.036 0.000 0.908 55 L HN 0.174 nan 8.230 nan 0.000 0.437 56 R N 0.819 121.231 120.500 -0.147 0.000 2.066 56 R HA -0.167 4.172 4.340 -0.001 0.000 0.232 56 R C 2.243 178.463 176.300 -0.134 0.000 1.131 56 R CA 1.424 57.421 56.100 -0.171 0.000 0.955 56 R CB -0.011 30.152 30.300 -0.228 0.000 0.851 56 R HN 0.226 nan 8.270 nan 0.000 0.432 57 K N -0.191 120.122 120.400 -0.144 0.000 2.147 57 K HA -0.189 4.131 4.320 -0.001 0.000 0.205 57 K C 2.285 178.801 176.600 -0.140 0.000 1.049 57 K CA 1.546 57.754 56.287 -0.132 0.000 0.936 57 K CB -0.107 32.313 32.500 -0.134 0.000 0.722 57 K HN 0.189 nan 8.250 nan 0.000 0.446 58 R N -0.116 120.270 120.500 -0.191 0.000 2.052 58 R HA -0.069 4.271 4.340 -0.001 0.000 0.224 58 R C 1.602 177.820 176.300 -0.136 0.000 1.149 58 R CA 1.197 57.136 56.100 -0.268 0.000 0.962 58 R CB -0.080 29.890 30.300 -0.550 0.000 0.856 58 R HN 0.113 nan 8.270 nan 0.000 0.433 59 Y N -0.196 120.162 120.300 0.096 0.000 2.523 59 Y HA 0.174 4.723 4.550 -0.001 0.000 0.279 59 Y C 1.650 177.591 175.900 0.068 0.000 1.139 59 Y CA 0.301 58.462 58.100 0.101 0.000 1.296 59 Y CB 0.264 38.708 38.460 -0.028 0.000 1.045 59 Y HN 0.093 nan 8.280 nan 0.000 0.538 60 I N -1.031 119.604 120.570 0.108 0.000 2.962 60 I HA -0.092 4.077 4.170 -0.001 0.000 0.246 60 I C 1.581 177.716 176.117 0.030 0.000 1.091 60 I CA 0.535 61.865 61.300 0.050 0.000 1.469 60 I CB -0.013 37.955 38.000 -0.054 0.000 1.324 60 I HN -0.086 nan 8.210 nan 0.000 0.461 61 D N 1.252 121.639 120.400 -0.022 0.000 2.097 61 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 61 D C 1.963 178.231 176.300 -0.052 0.000 0.984 61 D CA 1.382 55.357 54.000 -0.041 0.000 0.826 61 D CB -0.063 40.695 40.800 -0.070 0.000 0.973 61 D HN 0.194 nan 8.370 nan 0.000 0.460 62 K N -0.619 119.728 120.400 -0.088 0.000 2.044 62 K HA -0.023 4.296 4.320 -0.001 0.000 0.204 62 K C 1.872 178.336 176.600 -0.227 0.000 1.045 62 K CA 0.683 56.843 56.287 -0.211 0.000 0.951 62 K CB -0.049 32.241 32.500 -0.350 0.000 0.738 62 K HN -0.022 nan 8.250 nan 0.000 0.443 63 F N 0.126 120.087 119.950 0.019 0.000 2.619 63 F HA 0.246 4.773 4.527 -0.001 0.000 0.293 63 F C 1.386 177.234 175.800 0.080 0.000 1.119 63 F CA 0.791 58.839 58.000 0.080 0.000 1.445 63 F CB 0.379 39.465 39.000 0.143 0.000 1.119 63 F HN 0.358 nan 8.300 nan 0.000 0.573 64 G N 1.120 110.056 108.800 0.226 0.000 2.203 64 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.263 64 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.263 64 G C 1.149 176.150 174.900 0.168 0.000 1.012 64 G CA 0.613 45.807 45.100 0.158 0.000 0.749 64 G HN 0.427 nan 8.290 nan 0.000 0.512 65 L N -0.894 120.452 121.223 0.205 0.000 2.046 65 L HA 0.339 4.679 4.340 -0.001 0.000 0.208 65 L C 1.359 178.297 176.870 0.114 0.000 1.077 65 L CA 1.762 56.682 54.840 0.134 0.000 0.747 65 L CB -0.060 42.049 42.059 0.082 0.000 0.896 65 L HN 0.397 nan 8.230 nan 0.000 0.432 66 L N 0.521 121.826 121.223 0.137 0.000 2.334 66 L HA 0.472 4.812 4.340 -0.001 0.000 0.273 66 L C -2.167 174.801 176.870 0.163 0.000 1.013 66 L CA -2.123 52.813 54.840 0.160 0.000 0.816 66 L CB 1.472 43.651 42.059 0.202 0.000 1.278 66 L HN -0.041 nan 8.230 nan 0.000 0.431 67 P HA 0.184 nan 4.420 nan 0.000 0.278 67 P C -0.295 177.146 177.300 0.235 0.000 1.266 67 P CA -0.442 62.767 63.100 0.182 0.000 0.807 67 P CB 1.009 32.809 31.700 0.167 0.000 1.094 68 E N -1.175 119.102 120.200 0.127 0.000 2.208 68 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 68 E C 0.295 176.895 176.600 -0.000 0.000 0.988 68 E CA 0.916 57.299 56.400 -0.028 0.000 0.828 68 E CB -0.115 29.475 29.700 -0.183 0.000 0.763 68 E HN 0.501 nan 8.360 nan 0.000 0.478 69 H N -0.671 118.591 119.070 0.320 0.000 2.466 69 H HA 0.083 4.638 4.556 -0.001 0.000 0.338 69 H C -0.963 174.428 175.328 0.105 0.000 1.091 69 H CA -0.908 55.295 56.048 0.259 0.000 1.207 69 H CB 0.742 30.581 29.762 0.129 0.000 1.466 69 H HN 0.041 nan 8.280 nan 0.000 0.493 70 Y N 2.777 122.928 120.300 -0.249 0.000 2.620 70 Y HA 0.026 4.575 4.550 -0.002 0.000 0.330 70 Y C -0.382 175.389 175.900 -0.216 0.000 1.186 70 Y CA 0.031 57.731 58.100 -0.667 0.000 1.467 70 Y CB 0.358 38.295 38.460 -0.871 0.000 1.262 70 Y HN 0.293 nan 8.280 nan 0.000 0.550 71 V N 7.209 126.559 119.914 -0.940 0.000 2.383 71 V HA 0.102 4.222 4.120 -0.001 0.000 0.275 71 V C -0.307 175.195 176.094 -0.986 0.000 1.036 71 V CA -1.068 60.838 62.300 -0.657 0.000 0.889 71 V CB 1.019 32.638 31.823 -0.340 0.000 0.985 71 V HN 0.698 nan 8.190 nan 0.000 0.459 72 D N 4.474 124.587 120.400 -0.480 0.000 2.493 72 D HA 0.068 4.708 4.640 -0.001 0.000 0.240 72 D C 0.915 177.138 176.300 -0.128 0.000 1.142 72 D CA 0.706 54.587 54.000 -0.198 0.000 0.872 72 D CB 0.492 41.281 40.800 -0.019 0.000 1.173 72 D HN 0.683 nan 8.370 nan 0.000 0.467 73 Q N 0.018 119.852 119.800 0.056 0.000 2.465 73 Q HA -0.238 4.102 4.340 -0.001 0.000 0.248 73 Q C 0.965 177.051 176.000 0.143 0.000 0.819 73 Q CA 1.004 56.892 55.803 0.142 0.000 1.219 73 Q CB -1.797 26.941 28.738 0.000 0.000 1.472 73 Q HN 0.597 nan 8.270 nan 0.000 0.630 74 S N -0.859 114.886 115.700 0.075 0.000 2.478 74 S HA 0.221 4.690 4.470 -0.001 0.000 0.222 74 S C 0.758 175.581 174.600 0.372 0.000 1.008 74 S CA 0.126 58.401 58.200 0.124 0.000 0.928 74 S CB 0.441 63.580 63.200 -0.101 0.000 0.781 74 S HN 0.372 nan 8.310 nan 0.000 0.518 75 I N 1.250 122.092 120.570 0.453 0.000 2.466 75 I HA 0.396 4.565 4.170 -0.001 0.000 0.289 75 I C -1.450 174.757 176.117 0.149 0.000 1.026 75 I CA -1.018 60.468 61.300 0.311 0.000 1.078 75 I CB 1.941 40.122 38.000 0.302 0.000 1.249 75 I HN 0.143 nan 8.210 nan 0.000 0.429 76 Y N 7.139 127.216 120.300 -0.373 0.000 2.335 76 Y HA 0.607 5.157 4.550 -0.001 0.000 0.339 76 Y C -0.920 174.759 175.900 -0.367 0.000 0.987 76 Y CA -0.574 57.183 58.100 -0.572 0.000 1.140 76 Y CB 1.170 38.914 38.460 -1.194 0.000 1.173 76 Y HN 0.240 nan 8.280 nan 0.000 0.486 77 V N 8.160 127.578 119.914 -0.826 0.000 2.448 77 V HA 0.436 4.555 4.120 -0.001 0.000 0.295 77 V C -1.094 174.466 176.094 -0.890 0.000 1.025 77 V CA -0.819 61.050 62.300 -0.718 0.000 0.859 77 V CB 1.379 32.950 31.823 -0.419 0.000 0.988 77 V HN 0.648 nan 8.190 nan 0.000 0.431 78 L N 4.277 125.051 121.223 -0.749 0.000 2.381 78 L HA 0.810 5.150 4.340 -0.001 0.000 0.274 78 L C -0.288 176.412 176.870 -0.283 0.000 0.988 78 L CA 0.356 54.938 54.840 -0.430 0.000 0.824 78 L CB 2.128 44.106 42.059 -0.136 0.000 1.263 78 L HN 0.685 nan 8.230 nan 0.000 0.410 79 S N 2.033 117.614 115.700 -0.198 0.000 2.568 79 S HA 0.782 5.252 4.470 -0.001 0.000 0.302 79 S C -0.293 174.297 174.600 -0.017 0.000 1.082 79 S CA -0.165 57.948 58.200 -0.144 0.000 1.009 79 S CB 1.198 64.286 63.200 -0.186 0.000 1.069 79 S HN 0.926 nan 8.310 nan 0.000 0.500 80 S N 1.863 117.592 115.700 0.048 0.000 2.580 80 S HA 0.122 4.592 4.470 -0.001 0.000 0.266 80 S C 0.117 174.788 174.600 0.117 0.000 1.354 80 S CA -0.022 58.265 58.200 0.145 0.000 1.008 80 S CB -0.094 63.302 63.200 0.327 0.000 0.898 80 S HN 0.880 nan 8.310 nan 0.000 0.555 81 H N 1.156 120.260 119.070 0.056 0.000 2.966 81 H HA 0.361 4.917 4.556 -0.000 0.000 0.217 81 H C 0.273 175.621 175.328 0.034 0.000 1.906 81 H CA 0.492 56.556 56.048 0.026 0.000 1.351 81 H CB -0.837 28.934 29.762 0.014 0.000 1.722 81 H HN 0.816 nan 8.280 nan 0.000 0.562 82 T N -1.203 113.359 114.554 0.013 0.000 2.909 82 T HA 0.177 4.527 4.350 -0.001 0.000 0.299 82 T C 0.930 175.590 174.700 -0.067 0.000 1.073 82 T CA -1.099 61.010 62.100 0.016 0.000 0.999 82 T CB 1.429 70.366 68.868 0.116 0.000 1.098 82 T HN 0.231 nan 8.240 nan 0.000 0.477 83 N N 1.413 120.073 118.700 -0.067 0.000 2.104 83 N HA -0.124 4.616 4.740 -0.001 0.000 0.190 83 N C 2.134 177.585 175.510 -0.098 0.000 1.024 83 N CA 1.764 54.761 53.050 -0.087 0.000 0.853 83 N CB -0.447 37.998 38.487 -0.070 0.000 1.008 83 N HN 0.817 nan 8.380 nan 0.000 0.424 84 R N 0.437 120.868 120.500 -0.116 0.000 2.120 84 R HA -0.043 4.297 4.340 -0.001 0.000 0.234 84 R C 1.805 178.024 176.300 -0.135 0.000 1.123 84 R CA 1.824 57.817 56.100 -0.178 0.000 0.975 84 R CB -1.049 29.031 30.300 -0.368 0.000 0.866 84 R HN 0.288 nan 8.270 nan 0.000 0.446 85 T N -1.328 113.153 114.554 -0.122 0.000 2.978 85 T HA 0.078 4.427 4.350 -0.001 0.000 0.262 85 T C 2.078 176.716 174.700 -0.104 0.000 1.063 85 T CA 0.706 62.742 62.100 -0.107 0.000 1.140 85 T CB -0.240 68.531 68.868 -0.163 0.000 0.886 85 T HN 0.049 nan 8.240 nan 0.000 0.470 86 V N 1.523 121.370 119.914 -0.111 0.000 2.307 86 V HA -0.104 4.015 4.120 -0.001 0.000 0.245 86 V C 2.912 178.948 176.094 -0.096 0.000 1.045 86 V CA 1.296 63.523 62.300 -0.122 0.000 1.024 86 V CB -0.652 31.091 31.823 -0.133 0.000 0.651 86 V HN 0.364 nan 8.190 nan 0.000 0.449 87 V N -0.213 119.650 119.914 -0.085 0.000 2.427 87 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 87 V C 2.560 178.627 176.094 -0.046 0.000 1.051 87 V CA 2.165 64.422 62.300 -0.071 0.000 1.048 87 V CB -0.568 31.210 31.823 -0.075 0.000 0.666 87 V HN 0.537 nan 8.190 nan 0.000 0.456 88 S N 0.257 115.940 115.700 -0.028 0.000 2.368 88 S HA -0.178 4.292 4.470 -0.001 0.000 0.225 88 S C 2.249 176.881 174.600 0.052 0.000 1.030 88 S CA 1.462 59.674 58.200 0.019 0.000 0.999 88 S CB -0.470 62.766 63.200 0.061 0.000 0.844 88 S HN 0.660 nan 8.310 nan 0.000 0.459 89 A N 1.135 123.975 122.820 0.033 0.000 1.877 89 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 89 A C 2.099 179.720 177.584 0.062 0.000 1.186 89 A CA 1.733 53.828 52.037 0.096 0.000 0.620 89 A CB -0.757 18.172 19.000 -0.118 0.000 0.822 89 A HN 0.545 nan 8.150 nan 0.000 0.443 90 Q N -0.319 119.469 119.800 -0.019 0.000 2.084 90 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 90 Q C 2.273 178.255 176.000 -0.031 0.000 0.978 90 Q CA 1.829 57.605 55.803 -0.045 0.000 0.844 90 Q CB -0.114 28.576 28.738 -0.080 0.000 0.898 90 Q HN 0.641 nan 8.270 nan 0.000 0.426 91 S N 0.866 116.559 115.700 -0.012 0.000 2.355 91 S HA -0.135 4.334 4.470 -0.001 0.000 0.222 91 S C 1.826 176.468 174.600 0.071 0.000 1.031 91 S CA 0.995 59.204 58.200 0.014 0.000 0.993 91 S CB -0.314 62.895 63.200 0.015 0.000 0.859 91 S HN 0.445 nan 8.310 nan 0.000 0.453 92 L N 1.460 122.715 121.223 0.053 0.000 2.012 92 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 92 L C 1.953 178.826 176.870 0.005 0.000 1.073 92 L CA 1.459 56.308 54.840 0.014 0.000 0.748 92 L CB -0.280 41.775 42.059 -0.006 0.000 0.891 92 L HN 0.284 nan 8.230 nan 0.000 0.431 93 L N -0.945 120.297 121.223 0.031 0.000 2.275 93 L HA -0.197 4.143 4.340 -0.001 0.000 0.215 93 L C 2.482 179.378 176.870 0.044 0.000 1.119 93 L CA 0.593 55.451 54.840 0.030 0.000 0.790 93 L CB -0.409 41.656 42.059 0.010 0.000 0.919 93 L HN 0.378 nan 8.230 nan 0.000 0.443 94 M N -0.679 118.948 119.600 0.046 0.000 2.394 94 M HA -0.040 4.439 4.480 -0.001 0.000 0.264 94 M C 2.101 178.535 176.300 0.222 0.000 1.073 94 M CA 1.276 56.622 55.300 0.077 0.000 1.111 94 M CB -0.976 31.618 32.600 -0.009 0.000 1.401 94 M HN 0.299 nan 8.290 nan 0.000 0.448 95 G N -0.613 108.271 108.800 0.140 0.000 2.510 95 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.212 95 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.212 95 G C 1.409 176.226 174.900 -0.138 0.000 1.151 95 G CA -0.017 45.018 45.100 -0.107 0.000 0.817 95 G HN 0.350 nan 8.290 nan 0.000 0.534 96 L N -0.630 120.522 121.223 -0.118 0.000 2.056 96 L HA 0.258 4.598 4.340 -0.001 0.000 0.207 96 L C 0.081 176.700 176.870 -0.419 0.000 1.078 96 L CA 0.985 55.687 54.840 -0.231 0.000 0.749 96 L CB -0.173 41.798 42.059 -0.146 0.000 0.901 96 L HN 0.199 nan 8.230 nan 0.000 0.433 97 Y N 0.539 120.839 120.300 -0.001 0.000 2.749 97 Y HA 0.429 4.979 4.550 -0.000 0.000 0.343 97 Y C -2.247 173.684 175.900 0.052 0.000 1.015 97 Y CA -3.022 55.095 58.100 0.028 0.000 1.270 97 Y CB 0.307 38.789 38.460 0.037 0.000 1.097 97 Y HN 0.100 nan 8.280 nan 0.000 0.571 98 P HA 0.242 nan 4.420 nan 0.000 0.276 98 P C -0.221 177.215 177.300 0.227 0.000 1.261 98 P CA -0.533 62.674 63.100 0.179 0.000 0.800 98 P CB 0.840 32.625 31.700 0.141 0.000 1.066 99 A N 0.525 123.520 122.820 0.291 0.000 2.587 99 A HA 0.351 4.670 4.320 -0.001 0.000 0.235 99 A C 1.483 179.182 177.584 0.192 0.000 1.044 99 A CA 1.172 53.416 52.037 0.345 0.000 0.754 99 A CB -1.726 17.517 19.000 0.405 0.000 0.968 99 A HN 0.915 nan 8.150 nan 0.000 0.509 100 G N 0.746 109.636 108.800 0.149 0.000 2.232 100 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.226 100 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.226 100 G C 0.983 175.981 174.900 0.165 0.000 0.996 100 G CA 1.045 46.216 45.100 0.118 0.000 0.626 100 G HN 2.122 nan 8.290 nan 0.000 0.509 101 T N -0.856 113.820 114.554 0.203 0.000 3.001 101 T HA 0.542 4.891 4.350 -0.001 0.000 0.251 101 T C 1.533 176.432 174.700 0.333 0.000 1.040 101 T CA 1.275 63.547 62.100 0.285 0.000 0.985 101 T CB 0.615 69.608 68.868 0.208 0.000 1.011 101 T HN 1.388 nan 8.240 nan 0.000 0.509 102 G N 2.577 111.518 108.800 0.235 0.000 2.684 102 G HA2 0.509 4.469 3.960 -0.001 0.000 0.255 102 G HA3 0.509 4.469 3.960 -0.001 0.000 0.255 102 G C -2.746 172.238 174.900 0.139 0.000 1.219 102 G CA -1.238 43.974 45.100 0.187 0.000 0.901 102 G HN 0.227 nan 8.290 nan 0.000 0.548 103 P HA 0.297 nan 4.420 nan 0.000 0.274 103 P C -0.370 176.951 177.300 0.035 0.000 1.237 103 P CA -0.243 62.892 63.100 0.058 0.000 0.793 103 P CB 0.803 32.535 31.700 0.053 0.000 0.977 104 L N 1.891 123.121 121.223 0.012 0.000 2.334 104 L HA 0.627 4.967 4.340 -0.001 0.000 0.270 104 L C 0.624 177.494 176.870 0.000 0.000 1.018 104 L CA -0.998 53.844 54.840 0.002 0.000 0.811 104 L CB 1.012 43.065 42.059 -0.009 0.000 1.271 104 L HN 0.323 nan 8.230 nan 0.000 0.443 105 I N -2.169 118.400 120.570 -0.001 0.000 3.264 105 I HA 0.845 5.014 4.170 -0.001 0.000 0.309 105 I C 0.931 177.045 176.117 -0.005 0.000 1.099 105 I CA -0.575 60.724 61.300 -0.002 0.000 0.989 105 I CB 1.435 39.435 38.000 -0.000 0.000 1.250 105 I HN 0.710 nan 8.210 nan 0.000 0.478 106 G N 1.352 110.149 108.800 -0.005 0.000 2.660 106 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.338 106 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.338 106 G C 0.206 175.102 174.900 -0.007 0.000 1.336 106 G CA 0.900 45.997 45.100 -0.005 0.000 0.990 106 G HN 1.352 nan 8.290 nan 0.000 0.537 107 D N 0.415 120.811 120.400 -0.007 0.000 2.563 107 D HA 0.618 5.257 4.640 -0.001 0.000 0.222 107 D C 1.697 177.992 176.300 -0.007 0.000 1.145 107 D CA 1.044 55.040 54.000 -0.007 0.000 1.001 107 D CB -0.694 40.103 40.800 -0.006 0.000 1.049 107 D HN 2.331 nan 8.370 nan 0.000 0.515 108 G N 1.278 110.073 108.800 -0.009 0.000 2.203 108 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.263 108 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.263 108 G C -0.001 174.894 174.900 -0.007 0.000 1.012 108 G CA 0.207 45.302 45.100 -0.008 0.000 0.749 108 G HN 0.642 nan 8.290 nan 0.000 0.512 109 D N 1.204 121.599 120.400 -0.008 0.000 2.256 109 D HA 0.412 5.051 4.640 -0.001 0.000 0.250 109 D C -1.929 174.365 176.300 -0.010 0.000 1.093 109 D CA -1.197 52.797 54.000 -0.011 0.000 0.882 109 D CB 1.548 42.342 40.800 -0.011 0.000 1.185 109 D HN 0.147 nan 8.370 nan 0.000 0.437 110 P HA 0.065 nan 4.420 nan 0.000 0.271 110 P C 0.103 177.396 177.300 -0.012 0.000 1.216 110 P CA -0.241 62.849 63.100 -0.016 0.000 0.771 110 P CB 1.064 32.740 31.700 -0.040 0.000 0.864 111 A N 4.487 127.309 122.820 0.003 0.000 1.933 111 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 111 A C 1.141 178.728 177.584 0.005 0.000 1.175 111 A CA 1.270 53.313 52.037 0.009 0.000 0.628 111 A CB -0.627 18.388 19.000 0.025 0.000 0.814 111 A HN 0.592 nan 8.150 nan 0.000 0.444 112 I N -1.471 119.098 120.570 -0.003 0.000 2.647 112 I HA 0.230 4.400 4.170 -0.001 0.000 0.295 112 I C -0.182 175.861 176.117 -0.123 0.000 1.078 112 I CA -0.968 60.318 61.300 -0.022 0.000 1.048 112 I CB 2.137 40.169 38.000 0.053 0.000 1.239 112 I HN 0.088 nan 8.210 nan 0.000 0.421 113 K N 4.365 124.662 120.400 -0.172 0.000 2.524 113 K HA -0.080 4.239 4.320 -0.001 0.000 0.279 113 K C -0.124 176.165 176.600 -0.518 0.000 0.993 113 K CA 0.750 56.883 56.287 -0.258 0.000 1.030 113 K CB 0.231 32.605 32.500 -0.209 0.000 0.891 113 K HN 0.667 nan 8.250 nan 0.000 0.488 114 D N 2.603 122.775 120.400 -0.381 0.000 3.079 114 D HA -0.206 4.434 4.640 -0.001 0.000 0.214 114 D C -0.673 175.454 176.300 -0.287 0.000 1.145 114 D CA 1.213 54.971 54.000 -0.403 0.000 0.958 114 D CB -0.882 39.516 40.800 -0.671 0.000 1.117 114 D HN 0.866 nan 8.370 nan 0.000 0.416 115 R N -1.319 119.069 120.500 -0.186 0.000 3.333 115 R HA -0.222 4.118 4.340 -0.001 0.000 0.256 115 R C -0.036 176.336 176.300 0.120 0.000 1.010 115 R CA 0.524 56.615 56.100 -0.015 0.000 0.680 115 R CB -1.794 28.534 30.300 0.046 0.000 1.102 115 R HN 0.117 nan 8.270 nan 0.000 0.440 116 F N 0.541 120.514 119.950 0.038 0.000 2.545 116 F HA 0.070 4.597 4.527 -0.000 0.000 0.348 116 F C 1.229 177.053 175.800 0.040 0.000 1.163 116 F CA -0.156 57.865 58.000 0.036 0.000 1.331 116 F CB 0.406 39.414 39.000 0.014 0.000 1.138 116 F HN 0.108 nan 8.300 nan 0.000 0.602 117 Q N 4.505 124.448 119.800 0.239 0.000 2.394 117 Q HA 0.413 4.753 4.340 -0.001 0.000 0.259 117 Q C -2.798 173.207 176.000 0.008 0.000 1.021 117 Q CA -2.263 53.608 55.803 0.113 0.000 0.805 117 Q CB 1.433 30.237 28.738 0.109 0.000 1.226 117 Q HN 0.106 nan 8.270 nan 0.000 0.476 118 P HA 0.254 nan 4.420 nan 0.000 0.276 118 P C -0.842 176.365 177.300 -0.155 0.000 1.230 118 P CA 0.123 63.191 63.100 -0.054 0.000 0.776 118 P CB 0.727 32.423 31.700 -0.007 0.000 0.888 119 I N 4.772 125.214 120.570 -0.213 0.000 2.478 119 I HA 0.311 4.480 4.170 -0.001 0.000 0.287 119 I C -2.143 173.865 176.117 -0.181 0.000 1.042 119 I CA -2.534 58.566 61.300 -0.334 0.000 1.067 119 I CB 2.422 40.093 38.000 -0.548 0.000 1.233 119 I HN 0.178 nan 8.210 nan 0.000 0.431 120 P HA 0.345 nan 4.420 nan 0.000 0.271 120 P C -0.889 176.323 177.300 -0.148 0.000 1.216 120 P CA 0.030 63.077 63.100 -0.088 0.000 0.776 120 P CB 1.267 32.952 31.700 -0.025 0.000 0.881 121 I N 3.229 123.705 120.570 -0.156 0.000 2.447 121 I HA 0.286 4.455 4.170 -0.001 0.000 0.287 121 I C 0.441 176.444 176.117 -0.190 0.000 1.023 121 I CA -0.758 60.411 61.300 -0.218 0.000 1.083 121 I CB 1.603 39.486 38.000 -0.194 0.000 1.245 121 I HN 0.090 nan 8.210 nan 0.000 0.434 122 M N 4.398 123.851 119.600 -0.246 0.000 2.342 122 M HA 0.419 4.898 4.480 -0.001 0.000 0.332 122 M C 0.159 176.380 176.300 -0.131 0.000 1.166 122 M CA -0.445 54.764 55.300 -0.151 0.000 1.086 122 M CB 1.459 33.985 32.600 -0.123 0.000 1.541 122 M HN 0.591 nan 8.290 nan 0.000 0.462 123 T N 0.168 114.689 114.554 -0.055 0.000 2.856 123 T HA 0.738 5.087 4.350 -0.001 0.000 0.283 123 T C 0.020 174.761 174.700 0.069 0.000 1.008 123 T CA -0.919 61.173 62.100 -0.014 0.000 0.997 123 T CB 1.230 70.071 68.868 -0.045 0.000 0.992 123 T HN 0.510 nan 8.240 nan 0.000 0.454 124 L N 2.524 123.803 121.223 0.093 0.000 2.474 124 L HA 0.356 4.695 4.340 -0.001 0.000 0.259 124 L C 1.444 178.407 176.870 0.155 0.000 1.232 124 L CA -0.722 54.183 54.840 0.108 0.000 0.821 124 L CB 0.370 42.487 42.059 0.096 0.000 1.108 124 L HN 1.003 nan 8.230 nan 0.000 0.495 125 S N 0.178 115.914 115.700 0.060 0.000 2.600 125 S HA 0.271 4.740 4.470 -0.001 0.000 0.265 125 S C 0.976 175.500 174.600 -0.128 0.000 1.325 125 S CA -0.237 57.925 58.200 -0.063 0.000 1.002 125 S CB 1.380 64.531 63.200 -0.082 0.000 0.921 125 S HN 0.677 nan 8.310 nan 0.000 0.554 126 A N 1.171 123.760 122.820 -0.384 0.000 1.978 126 A HA -0.102 4.218 4.320 -0.001 0.000 0.220 126 A C 1.586 179.104 177.584 -0.110 0.000 1.170 126 A CA 1.664 53.564 52.037 -0.228 0.000 0.636 126 A CB -1.039 17.782 19.000 -0.299 0.000 0.810 126 A HN 0.976 nan 8.150 nan 0.000 0.448 127 D N -0.838 119.489 120.400 -0.121 0.000 2.339 127 D HA 0.111 4.751 4.640 -0.001 0.000 0.217 127 D C 0.677 176.915 176.300 -0.103 0.000 1.050 127 D CA 0.474 54.413 54.000 -0.103 0.000 0.856 127 D CB -0.655 40.086 40.800 -0.099 0.000 0.922 127 D HN 0.159 nan 8.370 nan 0.000 0.518 128 S N -0.058 115.599 115.700 -0.072 0.000 2.562 128 S HA 0.160 4.630 4.470 -0.001 0.000 0.281 128 S C 0.802 175.353 174.600 -0.082 0.000 1.333 128 S CA -0.484 57.682 58.200 -0.058 0.000 1.052 128 S CB 0.729 63.926 63.200 -0.005 0.000 0.884 128 S HN 0.088 nan 8.310 nan 0.000 0.506 129 R N 2.628 123.058 120.500 -0.116 0.000 2.393 129 R HA 0.272 4.612 4.340 -0.001 0.000 0.244 129 R C 1.433 177.766 176.300 0.056 0.000 0.920 129 R CA -0.095 55.923 56.100 -0.136 0.000 1.076 129 R CB -0.114 29.938 30.300 -0.413 0.000 1.119 129 R HN 0.589 nan 8.270 nan 0.000 0.524 130 L N 0.059 121.299 121.223 0.027 0.000 2.005 130 L HA 0.030 4.369 4.340 -0.001 0.000 0.207 130 L C 1.482 178.370 176.870 0.030 0.000 1.072 130 L CA 1.955 56.807 54.840 0.021 0.000 0.744 130 L CB 0.029 42.092 42.059 0.007 0.000 0.895 130 L HN 0.165 nan 8.230 nan 0.000 0.433 131 I N -1.675 118.935 120.570 0.067 0.000 3.081 131 I HA 0.027 4.196 4.170 -0.001 0.000 0.274 131 I C 0.262 176.455 176.117 0.126 0.000 1.178 131 I CA 0.141 61.498 61.300 0.095 0.000 1.460 131 I CB 0.240 38.325 38.000 0.143 0.000 1.137 131 I HN 0.381 nan 8.210 nan 0.000 0.443 132 Q N -0.456 119.406 119.800 0.104 0.000 2.391 132 Q HA 0.342 4.681 4.340 -0.001 0.000 0.279 132 Q C -1.341 174.750 176.000 0.153 0.000 1.028 132 Q CA -0.783 55.050 55.803 0.051 0.000 0.836 132 Q CB 1.618 30.231 28.738 -0.209 0.000 1.414 132 Q HN -0.190 nan 8.270 nan 0.000 0.397 133 F N 2.339 122.244 119.950 -0.075 0.000 2.529 133 F HA 0.318 4.844 4.527 -0.001 0.000 0.365 133 F C -1.832 173.952 175.800 -0.028 0.000 1.102 133 F CA -1.695 56.290 58.000 -0.025 0.000 1.271 133 F CB 0.302 39.327 39.000 0.041 0.000 1.120 133 F HN 0.468 nan 8.300 nan 0.000 0.579 134 P HA -0.105 nan 4.420 nan 0.000 0.266 134 P C 0.584 177.974 177.300 0.150 0.000 1.193 134 P CA 0.396 63.521 63.100 0.042 0.000 0.770 134 P CB 0.311 31.990 31.700 -0.035 0.000 0.836 135 Y N 2.625 122.940 120.300 0.026 0.000 2.081 135 Y HA -0.334 4.216 4.550 -0.001 0.000 0.280 135 Y C 2.069 178.049 175.900 0.133 0.000 1.163 135 Y CA 1.702 59.853 58.100 0.086 0.000 1.135 135 Y CB 0.031 38.494 38.460 0.006 0.000 0.970 135 Y HN 0.352 nan 8.280 nan 0.000 0.498 136 E N 0.174 120.387 120.200 0.022 0.000 2.106 136 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 136 E C 2.062 178.621 176.600 -0.069 0.000 0.984 136 E CA 1.476 57.827 56.400 -0.081 0.000 0.806 136 E CB -0.387 29.312 29.700 -0.002 0.000 0.750 136 E HN 0.708 nan 8.360 nan 0.000 0.458 137 Q N -0.369 119.442 119.800 0.017 0.000 2.119 137 Q HA -0.161 4.179 4.340 -0.001 0.000 0.201 137 Q C 2.083 178.216 176.000 0.221 0.000 0.972 137 Q CA 1.220 57.073 55.803 0.084 0.000 0.847 137 Q CB -0.314 28.430 28.738 0.009 0.000 0.903 137 Q HN 0.311 nan 8.270 nan 0.000 0.433 138 Y N 1.438 121.796 120.300 0.098 0.000 2.145 138 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 138 Y C 1.733 177.521 175.900 -0.187 0.000 1.145 138 Y CA 1.366 59.467 58.100 0.000 0.000 1.148 138 Y CB -0.358 38.098 38.460 -0.006 0.000 0.981 138 Y HN -0.006 nan 8.280 nan 0.000 0.507 139 L N -0.081 120.837 121.223 -0.508 0.000 2.083 139 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 139 L C 2.789 179.388 176.870 -0.451 0.000 1.083 139 L CA 1.106 55.573 54.840 -0.622 0.000 0.752 139 L CB -1.061 40.694 42.059 -0.507 0.000 0.899 139 L HN 0.394 nan 8.230 nan 0.000 0.433 140 A N -0.183 122.474 122.820 -0.270 0.000 1.902 140 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 140 A C 2.332 179.784 177.584 -0.220 0.000 1.181 140 A CA 1.705 53.625 52.037 -0.195 0.000 0.623 140 A CB -0.753 18.193 19.000 -0.090 0.000 0.818 140 A HN 0.194 nan 8.150 nan 0.000 0.443 141 V N 0.353 120.155 119.914 -0.187 0.000 2.295 141 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 141 V C 2.581 178.477 176.094 -0.329 0.000 1.049 141 V CA 1.980 64.198 62.300 -0.138 0.000 1.024 141 V CB -0.825 30.891 31.823 -0.177 0.000 0.648 141 V HN 0.573 nan 8.190 nan 0.000 0.447 142 L N -0.260 120.576 121.223 -0.644 0.000 2.012 142 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 142 L C 2.821 178.984 176.870 -1.178 0.000 1.073 142 L CA 1.860 56.089 54.840 -1.019 0.000 0.748 142 L CB -0.899 40.345 42.059 -1.357 0.000 0.891 142 L HN 0.228 nan 8.230 nan 0.000 0.431 143 K N -0.057 119.781 120.400 -0.937 0.000 2.063 143 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 143 K C 2.033 178.398 176.600 -0.391 0.000 1.048 143 K CA 1.565 57.508 56.287 -0.573 0.000 0.928 143 K CB -0.363 31.979 32.500 -0.265 0.000 0.713 143 K HN 0.380 nan 8.250 nan 0.000 0.442 144 K N -1.450 118.711 120.400 -0.398 0.000 2.076 144 K HA -0.038 4.281 4.320 -0.001 0.000 0.204 144 K C 1.619 177.881 176.600 -0.564 0.000 1.051 144 K CA 1.546 57.552 56.287 -0.469 0.000 0.949 144 K CB 0.009 32.171 32.500 -0.564 0.000 0.726 144 K HN 0.389 nan 8.250 nan 0.000 0.443 145 Y N -1.316 118.810 120.300 -0.291 0.000 2.535 145 Y HA 0.103 4.653 4.550 -0.001 0.000 0.264 145 Y C 1.658 177.393 175.900 -0.276 0.000 1.087 145 Y CA -0.144 57.809 58.100 -0.245 0.000 1.285 145 Y CB 0.876 39.185 38.460 -0.252 0.000 1.200 145 Y HN -0.172 nan 8.280 nan 0.000 0.514 146 V N -1.948 117.784 119.914 -0.304 0.000 2.743 146 V HA -0.105 4.015 4.120 -0.001 0.000 0.237 146 V C 1.554 177.413 176.094 -0.392 0.000 1.113 146 V CA 0.806 62.863 62.300 -0.406 0.000 1.141 146 V CB -0.533 30.868 31.823 -0.704 0.000 0.873 146 V HN 0.140 nan 8.190 nan 0.000 0.486 147 Y N 1.365 121.298 120.300 -0.611 0.000 2.274 147 Y HA -0.067 4.482 4.550 -0.001 0.000 0.290 147 Y C 2.164 178.013 175.900 -0.086 0.000 1.145 147 Y CA 0.733 58.477 58.100 -0.593 0.000 1.203 147 Y CB -0.701 37.540 38.460 -0.366 0.000 0.984 147 Y HN 0.350 nan 8.280 nan 0.000 0.533 148 N N -0.045 118.703 118.700 0.080 0.000 2.280 148 N HA 0.006 4.746 4.740 -0.001 0.000 0.192 148 N C 0.326 175.903 175.510 0.112 0.000 1.109 148 N CA 0.357 53.469 53.050 0.103 0.000 0.855 148 N CB 0.051 38.559 38.487 0.034 0.000 0.974 148 N HN 0.197 nan 8.380 nan 0.000 0.482 149 S N 0.830 116.609 115.700 0.132 0.000 2.579 149 S HA 0.228 4.698 4.470 -0.001 0.000 0.275 149 S C -1.620 173.108 174.600 0.214 0.000 1.345 149 S CA -0.879 57.412 58.200 0.152 0.000 1.031 149 S CB 1.662 64.952 63.200 0.149 0.000 0.892 149 S HN -0.127 nan 8.310 nan 0.000 0.529 150 P HA -0.060 nan 4.420 nan 0.000 0.216 150 P C 1.032 178.453 177.300 0.202 0.000 1.150 150 P CA 1.181 64.374 63.100 0.156 0.000 0.837 150 P CB 0.005 31.774 31.700 0.114 0.000 0.786 151 E N -1.391 118.960 120.200 0.250 0.000 2.077 151 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 151 E C 1.850 178.718 176.600 0.448 0.000 0.989 151 E CA 0.963 57.559 56.400 0.326 0.000 0.800 151 E CB -0.855 29.055 29.700 0.349 0.000 0.746 151 E HN 0.349 nan 8.360 nan 0.000 0.452 152 W N 1.449 122.925 121.300 0.293 0.000 2.381 152 W HA -0.156 4.503 4.660 -0.001 0.000 0.301 152 W C 1.742 178.386 176.519 0.208 0.000 1.205 152 W CA 1.443 58.990 57.345 0.336 0.000 1.285 152 W CB -0.088 29.541 29.460 0.281 0.000 1.133 152 W HN 0.177 nan 8.180 nan 0.000 0.521 153 Q N -0.069 119.949 119.800 0.363 0.000 2.050 153 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 153 Q C 1.846 177.894 176.000 0.080 0.000 0.980 153 Q CA 1.653 57.579 55.803 0.205 0.000 0.840 153 Q CB -0.425 28.417 28.738 0.173 0.000 0.898 153 Q HN 0.181 nan 8.270 nan 0.000 0.424 154 N N 0.774 119.518 118.700 0.073 0.000 2.084 154 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 154 N C 1.571 177.023 175.510 -0.096 0.000 1.030 154 N CA 1.179 54.229 53.050 0.000 0.000 0.849 154 N CB -0.222 38.282 38.487 0.028 0.000 1.012 154 N HN 0.027 nan 8.380 nan 0.000 0.423 155 K N 0.708 121.010 120.400 -0.164 0.000 2.097 155 K HA 0.033 4.353 4.320 -0.001 0.000 0.206 155 K C 1.784 178.197 176.600 -0.313 0.000 1.049 155 K CA 1.303 57.350 56.287 -0.400 0.000 0.933 155 K CB -0.762 31.207 32.500 -0.885 0.000 0.717 155 K HN 0.080 nan 8.250 nan 0.000 0.442 156 T N 0.463 114.890 114.554 -0.211 0.000 2.684 156 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 156 T C 2.126 176.737 174.700 -0.148 0.000 1.036 156 T CA 2.556 64.602 62.100 -0.089 0.000 1.148 156 T CB -0.391 68.501 68.868 0.039 0.000 0.863 156 T HN 0.501 nan 8.240 nan 0.000 0.436 157 K N 1.187 121.510 120.400 -0.129 0.000 2.097 157 K HA -0.015 4.304 4.320 -0.001 0.000 0.206 157 K C 2.292 178.763 176.600 -0.215 0.000 1.049 157 K CA 2.052 58.245 56.287 -0.157 0.000 0.933 157 K CB -1.570 30.874 32.500 -0.093 0.000 0.717 157 K HN 0.687 nan 8.250 nan 0.000 0.442 158 E N 0.285 120.362 120.200 -0.204 0.000 2.106 158 E HA 0.222 4.571 4.350 -0.001 0.000 0.192 158 E C 2.365 178.813 176.600 -0.254 0.000 0.984 158 E CA 1.560 57.835 56.400 -0.208 0.000 0.806 158 E CB -0.701 28.880 29.700 -0.199 0.000 0.750 158 E HN 0.850 nan 8.360 nan 0.000 0.458 159 A N 0.234 122.882 122.820 -0.287 0.000 2.081 159 A HA 0.530 4.850 4.320 -0.001 0.000 0.214 159 A C 2.734 179.878 177.584 -0.733 0.000 1.158 159 A CA 1.409 53.271 52.037 -0.291 0.000 0.724 159 A CB -0.290 18.703 19.000 -0.012 0.000 0.826 159 A HN 0.881 nan 8.150 nan 0.000 0.463 160 A N 0.993 123.212 122.820 -1.002 0.000 1.948 160 A HA -0.088 4.232 4.320 -0.001 0.000 0.220 160 A C -0.021 176.974 177.584 -0.982 0.000 1.177 160 A CA 1.927 53.009 52.037 -1.591 0.000 0.636 160 A CB -1.641 16.860 19.000 -0.831 0.000 0.815 160 A HN 0.446 nan 8.150 nan 0.000 0.449 161 P HA -0.064 nan 4.420 nan 0.000 0.228 161 P C 0.692 177.723 177.300 -0.448 0.000 1.151 161 P CA 0.867 63.723 63.100 -0.407 0.000 0.770 161 P CB -0.045 31.475 31.700 -0.299 0.000 0.786 162 N N -1.936 116.370 118.700 -0.656 0.000 2.325 162 N HA 0.067 4.806 4.740 -0.001 0.000 0.182 162 N C 1.206 176.265 175.510 -0.752 0.000 1.088 162 N CA 0.300 52.795 53.050 -0.926 0.000 0.879 162 N CB -0.207 37.305 38.487 -1.626 0.000 0.983 162 N HN 0.057 nan 8.380 nan 0.000 0.471 163 F N 2.225 121.889 119.950 -0.477 0.000 2.095 163 F HA -0.070 4.457 4.527 -0.001 0.000 0.298 163 F C 2.552 178.301 175.800 -0.084 0.000 1.104 163 F CA 0.367 58.269 58.000 -0.164 0.000 1.232 163 F CB -1.293 37.673 39.000 -0.056 0.000 0.987 163 F HN -0.010 nan 8.300 nan 0.000 0.475 164 A N -0.111 122.755 122.820 0.077 0.000 1.883 164 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 164 A C 2.368 179.975 177.584 0.040 0.000 1.186 164 A CA 2.073 54.139 52.037 0.049 0.000 0.624 164 A CB -0.872 18.129 19.000 0.001 0.000 0.822 164 A HN 0.356 nan 8.150 nan 0.000 0.444 165 K N -1.459 118.919 120.400 -0.036 0.000 2.009 165 K HA -0.209 4.111 4.320 -0.001 0.000 0.210 165 K C 1.886 178.585 176.600 0.165 0.000 1.049 165 K CA 1.791 58.079 56.287 0.002 0.000 0.929 165 K CB -0.311 32.125 32.500 -0.107 0.000 0.714 165 K HN 0.620 nan 8.250 nan 0.000 0.440 166 W N 1.660 123.010 121.300 0.082 0.000 2.342 166 W HA -0.156 4.503 4.660 -0.000 0.000 0.297 166 W C 2.311 178.861 176.519 0.051 0.000 1.213 166 W CA 0.996 58.384 57.345 0.071 0.000 1.251 166 W CB -1.094 28.421 29.460 0.091 0.000 1.136 166 W HN 0.419 nan 8.180 nan 0.000 0.526 167 Q N 0.319 120.281 119.800 0.270 0.000 2.050 167 Q HA -0.285 4.054 4.340 -0.001 0.000 0.202 167 Q C 2.286 178.357 176.000 0.118 0.000 0.980 167 Q CA 2.229 58.126 55.803 0.158 0.000 0.840 167 Q CB -0.280 28.529 28.738 0.117 0.000 0.898 167 Q HN 0.120 nan 8.270 nan 0.000 0.424 168 Q N 0.348 120.213 119.800 0.108 0.000 2.119 168 Q HA -0.092 4.248 4.340 -0.001 0.000 0.201 168 Q C 1.733 177.782 176.000 0.081 0.000 0.972 168 Q CA 1.566 57.416 55.803 0.078 0.000 0.847 168 Q CB -0.135 28.640 28.738 0.061 0.000 0.903 168 Q HN 0.566 nan 8.270 nan 0.000 0.433 169 I N -0.571 120.067 120.570 0.114 0.000 2.202 169 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 169 I C 1.859 178.022 176.117 0.077 0.000 1.091 169 I CA 1.003 62.364 61.300 0.102 0.000 1.368 169 I CB -0.132 37.956 38.000 0.147 0.000 1.058 169 I HN 0.202 nan 8.210 nan 0.000 0.410 170 L N -0.455 120.824 121.223 0.092 0.000 2.270 170 L HA 0.145 4.485 4.340 -0.001 0.000 0.210 170 L C 1.962 178.861 176.870 0.048 0.000 1.104 170 L CA 0.892 55.770 54.840 0.063 0.000 0.804 170 L CB -0.493 41.608 42.059 0.070 0.000 0.937 170 L HN 0.530 nan 8.230 nan 0.000 0.450 171 G N -0.264 108.570 108.800 0.057 0.000 2.383 171 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.229 171 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.229 171 G C 0.232 175.161 174.900 0.049 0.000 1.089 171 G CA 0.172 45.299 45.100 0.045 0.000 0.640 171 G HN 0.421 nan 8.290 nan 0.000 0.510 172 N N 1.123 119.855 118.700 0.055 0.000 2.407 172 N HA 0.376 5.116 4.740 -0.001 0.000 0.250 172 N C 0.565 176.106 175.510 0.053 0.000 1.236 172 N CA 0.052 53.135 53.050 0.055 0.000 0.879 172 N CB 0.321 38.844 38.487 0.061 0.000 1.088 172 N HN 0.608 nan 8.380 nan 0.000 0.450 173 R N 2.127 122.653 120.500 0.042 0.000 2.538 173 R HA 0.040 4.379 4.340 -0.001 0.000 0.282 173 R C -0.785 175.520 176.300 0.008 0.000 1.009 173 R CA 0.351 56.468 56.100 0.030 0.000 1.063 173 R CB 0.111 30.426 30.300 0.025 0.000 0.945 173 R HN 0.508 nan 8.270 nan 0.000 0.414 174 I N 5.052 125.616 120.570 -0.010 0.000 2.563 174 I HA 0.057 4.226 4.170 -0.001 0.000 0.276 174 I C 0.317 176.310 176.117 -0.207 0.000 1.074 174 I CA -0.099 61.133 61.300 -0.114 0.000 1.124 174 I CB 1.357 39.352 38.000 -0.009 0.000 1.225 174 I HN 0.733 nan 8.210 nan 0.000 0.482 175 S N 2.291 117.847 115.700 -0.240 0.000 2.701 175 S HA 0.617 5.087 4.470 -0.001 0.000 0.242 175 S C 0.486 174.996 174.600 -0.150 0.000 1.025 175 S CA -0.144 57.986 58.200 -0.117 0.000 1.016 175 S CB 1.364 64.561 63.200 -0.005 0.000 0.977 175 S HN 0.698 nan 8.310 nan 0.000 0.546 176 G N 0.291 108.820 108.800 -0.451 0.000 2.506 176 G HA2 0.446 4.406 3.960 -0.001 0.000 0.292 176 G HA3 0.446 4.406 3.960 -0.001 0.000 0.292 176 G C -0.080 174.662 174.900 -0.263 0.000 1.425 176 G CA -0.782 44.195 45.100 -0.204 0.000 0.788 176 G HN 0.125 nan 8.290 nan 0.000 0.490 177 L N 0.625 121.856 121.223 0.013 0.000 2.131 177 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 177 L C 2.963 179.911 176.870 0.130 0.000 1.092 177 L CA 1.749 56.614 54.840 0.041 0.000 0.759 177 L CB -0.361 41.603 42.059 -0.158 0.000 0.903 177 L HN 0.753 nan 8.230 nan 0.000 0.435 178 N N -0.448 118.321 118.700 0.116 0.000 2.149 178 N HA -0.246 4.494 4.740 -0.001 0.000 0.188 178 N C 1.228 176.789 175.510 0.086 0.000 1.019 178 N CA 1.889 55.005 53.050 0.109 0.000 0.857 178 N CB -0.702 37.717 38.487 -0.112 0.000 0.997 178 N HN 0.275 nan 8.380 nan 0.000 0.426 179 D N 0.311 120.704 120.400 -0.013 0.000 2.183 179 D HA -0.010 4.629 4.640 -0.001 0.000 0.203 179 D C 2.106 178.402 176.300 -0.006 0.000 0.969 179 D CA 0.483 54.472 54.000 -0.018 0.000 0.842 179 D CB -0.101 40.641 40.800 -0.097 0.000 0.957 179 D HN 0.144 nan 8.370 nan 0.000 0.484 180 V N 1.245 121.140 119.914 -0.031 0.000 2.295 180 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 180 V C 2.520 178.640 176.094 0.044 0.000 1.049 180 V CA 1.070 63.368 62.300 -0.003 0.000 1.024 180 V CB -0.324 31.527 31.823 0.048 0.000 0.648 180 V HN 0.180 nan 8.190 nan 0.000 0.447 181 I N -0.053 120.587 120.570 0.117 0.000 2.226 181 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 181 I C 2.552 178.770 176.117 0.167 0.000 1.100 181 I CA 1.820 63.224 61.300 0.174 0.000 1.374 181 I CB -0.653 37.513 38.000 0.276 0.000 1.057 181 I HN 0.327 nan 8.210 nan 0.000 0.413 182 T N 0.698 115.348 114.554 0.160 0.000 2.652 182 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 182 T C 1.913 176.690 174.700 0.129 0.000 1.039 182 T CA 2.013 64.212 62.100 0.165 0.000 1.153 182 T CB -0.400 68.558 68.868 0.149 0.000 0.863 182 T HN 0.394 nan 8.240 nan 0.000 0.428 183 V N 0.096 120.059 119.914 0.082 0.000 2.719 183 V HA 0.236 4.356 4.120 -0.001 0.000 0.252 183 V C 2.590 178.709 176.094 0.042 0.000 1.065 183 V CA 1.430 63.768 62.300 0.063 0.000 1.086 183 V CB -1.502 30.338 31.823 0.028 0.000 0.700 183 V HN 0.438 nan 8.190 nan 0.000 0.467 184 G N 0.619 109.434 108.800 0.025 0.000 2.442 184 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.219 184 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.219 184 G C 1.223 176.147 174.900 0.040 0.000 1.141 184 G CA 1.249 46.356 45.100 0.012 0.000 0.763 184 G HN 0.610 nan 8.290 nan 0.000 0.554 185 D N -0.257 120.187 120.400 0.074 0.000 2.144 185 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 185 D C 2.609 178.914 176.300 0.008 0.000 0.984 185 D CA 0.989 55.024 54.000 0.057 0.000 0.834 185 D CB -0.023 40.846 40.800 0.114 0.000 0.955 185 D HN 0.167 nan 8.370 nan 0.000 0.465 186 V N 0.453 120.394 119.914 0.045 0.000 2.343 186 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 186 V C 2.565 178.707 176.094 0.080 0.000 1.051 186 V CA 1.196 63.536 62.300 0.067 0.000 1.036 186 V CB -0.521 31.420 31.823 0.198 0.000 0.654 186 V HN 0.326 nan 8.190 nan 0.000 0.451 187 L N -0.739 120.531 121.223 0.078 0.000 2.141 187 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 187 L C 2.361 179.250 176.870 0.031 0.000 1.094 187 L CA 1.431 56.310 54.840 0.065 0.000 0.763 187 L CB -0.471 41.606 42.059 0.030 0.000 0.908 187 L HN 0.271 nan 8.230 nan 0.000 0.437 188 I N -0.809 119.769 120.570 0.013 0.000 2.179 188 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 188 I C 2.441 178.574 176.117 0.026 0.000 1.088 188 I CA 1.133 62.437 61.300 0.007 0.000 1.357 188 I CB -0.282 37.709 38.000 -0.015 0.000 1.051 188 I HN 0.013 nan 8.210 nan 0.000 0.409 189 V N 1.058 120.959 119.914 -0.022 0.000 2.343 189 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 189 V C 2.740 178.870 176.094 0.061 0.000 1.051 189 V CA 1.936 64.195 62.300 -0.068 0.000 1.036 189 V CB -1.124 30.404 31.823 -0.492 0.000 0.654 189 V HN 0.493 nan 8.190 nan 0.000 0.451 190 A N -0.239 122.616 122.820 0.058 0.000 1.883 190 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 190 A C 2.387 180.012 177.584 0.068 0.000 1.186 190 A CA 2.925 54.990 52.037 0.048 0.000 0.624 190 A CB -0.958 17.920 19.000 -0.204 0.000 0.822 190 A HN 0.630 nan 8.150 nan 0.000 0.444 191 Q N -1.116 118.716 119.800 0.054 0.000 2.084 191 Q HA 0.122 4.462 4.340 -0.001 0.000 0.202 191 Q C 2.413 178.442 176.000 0.048 0.000 0.978 191 Q CA 2.413 58.244 55.803 0.046 0.000 0.844 191 Q CB -1.317 27.440 28.738 0.032 0.000 0.898 191 Q HN 1.247 nan 8.270 nan 0.000 0.426 192 A N -0.267 122.591 122.820 0.062 0.000 2.067 192 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 192 A C 1.628 179.128 177.584 -0.141 0.000 1.158 192 A CA 1.535 53.568 52.037 -0.006 0.000 0.661 192 A CB -0.316 18.715 19.000 0.051 0.000 0.801 192 A HN 0.773 nan 8.150 nan 0.000 0.452 193 H N -1.829 117.272 119.070 0.051 0.000 2.592 193 H HA 0.385 4.941 4.556 -0.001 0.000 0.279 193 H C 1.335 176.688 175.328 0.042 0.000 1.089 193 H CA 0.264 56.351 56.048 0.066 0.000 1.150 193 H CB 0.324 30.177 29.762 0.152 0.000 1.575 193 H HN 0.502 nan 8.280 nan 0.000 0.547 194 G N 1.507 110.361 108.800 0.091 0.000 2.249 194 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.273 194 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.273 194 G C 0.034 174.968 174.900 0.058 0.000 1.036 194 G CA 0.098 45.232 45.100 0.058 0.000 0.824 194 G HN 0.339 nan 8.290 nan 0.000 0.504 195 K N 0.705 121.134 120.400 0.047 0.000 2.154 195 K HA 0.410 4.729 4.320 -0.001 0.000 0.264 195 K C -1.737 174.912 176.600 0.081 0.000 1.008 195 K CA -1.360 54.939 56.287 0.021 0.000 0.937 195 K CB 0.942 33.334 32.500 -0.179 0.000 1.002 195 K HN 0.153 nan 8.250 nan 0.000 0.469 196 P HA 0.083 nan 4.420 nan 0.000 0.272 196 P C -0.316 177.110 177.300 0.210 0.000 1.230 196 P CA -0.240 62.943 63.100 0.138 0.000 0.788 196 P CB 0.485 32.250 31.700 0.108 0.000 0.949 197 L N 2.465 123.775 121.223 0.144 0.000 2.461 197 L HA 0.163 4.503 4.340 -0.001 0.000 0.272 197 L C -1.698 175.248 176.870 0.128 0.000 1.197 197 L CA -1.600 53.330 54.840 0.151 0.000 0.836 197 L CB -0.870 41.244 42.059 0.090 0.000 1.105 197 L HN 0.295 nan 8.230 nan 0.000 0.477 198 P HA 0.016 nan 4.420 nan 0.000 0.266 198 P C -0.984 176.326 177.300 0.017 0.000 1.195 198 P CA -0.124 62.981 63.100 0.009 0.000 0.768 198 P CB 0.313 32.021 31.700 0.013 0.000 0.838 199 K N 1.801 122.196 120.400 -0.008 0.000 2.484 199 K HA 0.240 4.559 4.320 -0.001 0.000 0.280 199 K C 1.394 178.009 176.600 0.025 0.000 1.013 199 K CA 0.992 57.283 56.287 0.008 0.000 1.029 199 K CB -0.434 32.063 32.500 -0.006 0.000 0.902 199 K HN 0.812 nan 8.250 nan 0.000 0.481 200 G N 2.081 110.903 108.800 0.037 0.000 2.199 200 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.254 200 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.254 200 G C -0.269 174.676 174.900 0.074 0.000 0.982 200 G CA -0.115 45.016 45.100 0.051 0.000 0.632 200 G HN 0.470 nan 8.290 nan 0.000 0.529 201 L N 3.137 124.402 121.223 0.070 0.000 2.268 201 L HA 0.676 5.015 4.340 -0.001 0.000 0.289 201 L C 1.084 177.997 176.870 0.072 0.000 1.064 201 L CA 0.100 54.989 54.840 0.081 0.000 0.824 201 L CB 0.890 42.983 42.059 0.056 0.000 1.202 201 L HN 0.537 nan 8.230 nan 0.000 0.433 202 S N 2.569 118.321 115.700 0.087 0.000 2.589 202 S HA 0.065 4.535 4.470 -0.001 0.000 0.265 202 S C 0.903 175.540 174.600 0.061 0.000 1.342 202 S CA -0.133 58.111 58.200 0.072 0.000 1.005 202 S CB 0.986 64.234 63.200 0.080 0.000 0.909 202 S HN 0.718 nan 8.310 nan 0.000 0.555 203 Q N 0.621 120.452 119.800 0.051 0.000 2.124 203 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 203 Q C 2.016 178.043 176.000 0.044 0.000 0.977 203 Q CA 2.245 58.074 55.803 0.042 0.000 0.850 203 Q CB -0.483 28.277 28.738 0.037 0.000 0.901 203 Q HN 0.938 nan 8.270 nan 0.000 0.429 204 E N -0.490 119.745 120.200 0.058 0.000 2.058 204 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 204 E C 1.164 177.821 176.600 0.095 0.000 0.997 204 E CA 1.513 57.955 56.400 0.070 0.000 0.801 204 E CB -0.070 29.676 29.700 0.076 0.000 0.746 204 E HN 0.420 nan 8.360 nan 0.000 0.450 205 D N 0.118 120.593 120.400 0.125 0.000 2.097 205 D HA -0.145 4.495 4.640 -0.001 0.000 0.195 205 D C 1.852 178.121 176.300 -0.052 0.000 0.989 205 D CA 1.390 55.488 54.000 0.164 0.000 0.827 205 D CB -0.406 40.548 40.800 0.256 0.000 0.966 205 D HN 0.310 nan 8.370 nan 0.000 0.456 206 A N 1.287 124.079 122.820 -0.046 0.000 1.883 206 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 206 A C 1.849 179.393 177.584 -0.067 0.000 1.186 206 A CA 1.920 53.908 52.037 -0.083 0.000 0.624 206 A CB -0.497 18.492 19.000 -0.018 0.000 0.822 206 A HN 0.051 nan 8.150 nan 0.000 0.444 207 D N -1.000 119.391 120.400 -0.015 0.000 2.117 207 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 207 D C 2.088 178.387 176.300 -0.001 0.000 0.987 207 D CA 1.799 55.800 54.000 0.001 0.000 0.829 207 D CB -0.391 40.423 40.800 0.023 0.000 0.961 207 D HN 0.649 nan 8.370 nan 0.000 0.460 208 Q N 0.582 120.391 119.800 0.014 0.000 2.084 208 Q HA -0.077 4.262 4.340 -0.001 0.000 0.202 208 Q C 2.075 178.050 176.000 -0.042 0.000 0.978 208 Q CA 1.189 57.023 55.803 0.052 0.000 0.844 208 Q CB -0.422 28.445 28.738 0.214 0.000 0.898 208 Q HN 0.313 nan 8.270 nan 0.000 0.426 209 I N -0.110 120.308 120.570 -0.252 0.000 2.226 209 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 209 I C 2.134 178.173 176.117 -0.131 0.000 1.100 209 I CA 1.071 62.153 61.300 -0.364 0.000 1.374 209 I CB -0.223 37.422 38.000 -0.592 0.000 1.057 209 I HN 0.266 nan 8.210 nan 0.000 0.413 210 I N 0.553 121.073 120.570 -0.083 0.000 2.252 210 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 210 I C 2.752 178.885 176.117 0.027 0.000 1.102 210 I CA 1.231 62.520 61.300 -0.018 0.000 1.385 210 I CB -0.412 37.580 38.000 -0.013 0.000 1.064 210 I HN 0.178 nan 8.210 nan 0.000 0.414 211 A N 0.761 123.599 122.820 0.031 0.000 1.933 211 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 211 A C 2.279 179.934 177.584 0.118 0.000 1.175 211 A CA 1.356 53.435 52.037 0.070 0.000 0.628 211 A CB -0.770 18.263 19.000 0.054 0.000 0.814 211 A HN 0.383 nan 8.150 nan 0.000 0.444 212 L N -0.818 120.455 121.223 0.084 0.000 2.141 212 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 212 L C 2.735 179.727 176.870 0.202 0.000 1.094 212 L CA 1.589 56.499 54.840 0.117 0.000 0.763 212 L CB -0.621 41.482 42.059 0.072 0.000 0.908 212 L HN 0.353 nan 8.230 nan 0.000 0.437 213 T N -1.297 113.342 114.554 0.142 0.000 2.737 213 T HA -0.210 4.139 4.350 -0.001 0.000 0.265 213 T C 1.613 176.427 174.700 0.190 0.000 1.038 213 T CA 1.471 63.669 62.100 0.163 0.000 1.144 213 T CB -0.209 68.721 68.868 0.104 0.000 0.866 213 T HN 0.344 nan 8.240 nan 0.000 0.434 214 D N -0.180 120.315 120.400 0.158 0.000 2.104 214 D HA -0.134 4.506 4.640 -0.001 0.000 0.194 214 D C 1.902 178.317 176.300 0.191 0.000 0.994 214 D CA 1.055 55.141 54.000 0.144 0.000 0.830 214 D CB -0.262 40.604 40.800 0.110 0.000 0.959 214 D HN 0.516 nan 8.370 nan 0.000 0.452 215 W N 1.468 122.802 121.300 0.057 0.000 2.335 215 W HA -0.121 4.538 4.660 -0.001 0.000 0.311 215 W C 2.341 178.921 176.519 0.102 0.000 1.213 215 W CA 2.830 60.209 57.345 0.057 0.000 1.274 215 W CB -0.703 28.764 29.460 0.011 0.000 1.148 215 W HN 0.036 nan 8.180 nan 0.000 0.498 216 G N 0.564 109.585 108.800 0.369 0.000 2.418 216 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 216 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 216 G C 1.519 176.611 174.900 0.321 0.000 1.158 216 G CA 1.330 46.621 45.100 0.318 0.000 0.771 216 G HN 0.339 nan 8.290 nan 0.000 0.545 217 L N 0.646 122.033 121.223 0.273 0.000 2.017 217 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 217 L C 3.423 180.436 176.870 0.238 0.000 1.073 217 L CA 1.131 56.143 54.840 0.287 0.000 0.745 217 L CB -0.435 41.762 42.059 0.230 0.000 0.894 217 L HN 0.309 nan 8.230 nan 0.000 0.432 218 A N -0.547 122.321 122.820 0.080 0.000 1.898 218 A HA -0.268 4.052 4.320 -0.001 0.000 0.216 218 A C 2.209 179.761 177.584 -0.053 0.000 1.181 218 A CA 1.739 53.783 52.037 0.013 0.000 0.620 218 A CB -0.517 18.444 19.000 -0.066 0.000 0.819 218 A HN 0.389 nan 8.150 nan 0.000 0.442 219 Q N 0.040 119.675 119.800 -0.275 0.000 2.124 219 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 219 Q C 2.042 177.985 176.000 -0.095 0.000 0.977 219 Q CA 2.138 57.727 55.803 -0.357 0.000 0.850 219 Q CB -0.521 27.671 28.738 -0.910 0.000 0.901 219 Q HN 0.754 nan 8.270 nan 0.000 0.429 220 Q N -1.344 118.448 119.800 -0.013 0.000 2.197 220 Q HA -0.163 4.177 4.340 -0.001 0.000 0.207 220 Q C 0.804 176.514 176.000 -0.484 0.000 0.984 220 Q CA 1.471 57.114 55.803 -0.265 0.000 0.869 220 Q CB -0.055 28.494 28.738 -0.314 0.000 0.906 220 Q HN 0.435 nan 8.270 nan 0.000 0.426 221 F N -0.652 119.247 119.950 -0.085 0.000 2.653 221 F HA 0.166 4.692 4.527 -0.001 0.000 0.304 221 F C 1.510 177.253 175.800 -0.096 0.000 1.092 221 F CA -0.205 57.733 58.000 -0.103 0.000 1.279 221 F CB 0.523 39.467 39.000 -0.094 0.000 1.044 221 F HN -0.199 nan 8.300 nan 0.000 0.564 222 K N 0.289 120.702 120.400 0.021 0.000 2.209 222 K HA -0.045 4.275 4.320 -0.001 0.000 0.204 222 K C 1.040 177.637 176.600 -0.005 0.000 1.048 222 K CA 0.426 56.715 56.287 0.003 0.000 0.940 222 K CB -0.299 32.188 32.500 -0.022 0.000 0.729 222 K HN 0.141 nan 8.250 nan 0.000 0.451 223 S N 1.392 117.064 115.700 -0.048 0.000 2.455 223 S HA 0.020 4.490 4.470 -0.001 0.000 0.278 223 S C 1.105 175.652 174.600 -0.088 0.000 1.216 223 S CA -0.292 57.870 58.200 -0.063 0.000 1.055 223 S CB 1.193 64.324 63.200 -0.116 0.000 0.939 223 S HN 0.236 nan 8.310 nan 0.000 0.494 224 Q N 4.068 123.846 119.800 -0.037 0.000 2.170 224 Q HA -0.130 4.210 4.340 -0.001 0.000 0.203 224 Q C 2.361 178.128 176.000 -0.387 0.000 0.976 224 Q CA 1.721 57.480 55.803 -0.072 0.000 0.858 224 Q CB -0.320 28.487 28.738 0.115 0.000 0.907 224 Q HN 0.881 nan 8.270 nan 0.000 0.433 225 K N -0.204 119.968 120.400 -0.380 0.000 2.026 225 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 225 K C 1.898 178.145 176.600 -0.589 0.000 1.048 225 K CA 1.559 57.457 56.287 -0.650 0.000 0.929 225 K CB -1.217 31.140 32.500 -0.237 0.000 0.713 225 K HN 0.162 nan 8.250 nan 0.000 0.439 226 V N 1.515 121.137 119.914 -0.487 0.000 2.343 226 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 226 V C 2.711 178.574 176.094 -0.385 0.000 1.051 226 V CA 2.314 64.301 62.300 -0.522 0.000 1.036 226 V CB -0.365 31.157 31.823 -0.502 0.000 0.654 226 V HN 0.620 nan 8.190 nan 0.000 0.451 227 S N -1.305 114.256 115.700 -0.232 0.000 2.370 227 S HA -0.257 4.213 4.470 -0.001 0.000 0.226 227 S C 1.843 176.353 174.600 -0.150 0.000 1.033 227 S CA 2.029 60.209 58.200 -0.033 0.000 1.011 227 S CB -0.463 62.761 63.200 0.040 0.000 0.852 227 S HN 0.704 nan 8.310 nan 0.000 0.457 228 Y N 1.764 121.818 120.300 -0.411 0.000 2.200 228 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 228 Y C 1.931 177.646 175.900 -0.309 0.000 1.137 228 Y CA 1.071 58.924 58.100 -0.412 0.000 1.163 228 Y CB -0.307 37.698 38.460 -0.758 0.000 0.988 228 Y HN 0.155 nan 8.280 nan 0.000 0.518 229 I N -0.225 120.212 120.570 -0.221 0.000 2.151 229 I HA -0.413 3.757 4.170 -0.001 0.000 0.243 229 I C 2.235 178.190 176.117 -0.269 0.000 1.080 229 I CA 1.954 63.136 61.300 -0.196 0.000 1.339 229 I CB -0.289 37.538 38.000 -0.289 0.000 1.039 229 I HN 0.335 nan 8.210 nan 0.000 0.409 230 M N -1.008 118.319 119.600 -0.455 0.000 2.486 230 M HA 0.090 4.570 4.480 -0.001 0.000 0.264 230 M C 1.871 178.042 176.300 -0.214 0.000 1.125 230 M CA 1.220 56.147 55.300 -0.623 0.000 1.144 230 M CB -0.024 32.137 32.600 -0.731 0.000 1.353 230 M HN 0.294 nan 8.290 nan 0.000 0.466 231 G N -0.955 107.712 108.800 -0.222 0.000 3.079 231 G HA2 0.201 4.161 3.960 -0.001 0.000 0.233 231 G HA3 0.201 4.161 3.960 -0.001 0.000 0.233 231 G C 1.311 176.038 174.900 -0.287 0.000 1.062 231 G CA 0.376 45.362 45.100 -0.190 0.000 0.809 231 G HN 0.471 nan 8.290 nan 0.000 0.535 232 G N 1.526 110.001 108.800 -0.543 0.000 2.440 232 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 232 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 232 G C 1.886 176.522 174.900 -0.439 0.000 1.154 232 G CA 1.502 46.083 45.100 -0.864 0.000 0.767 232 G HN 0.364 nan 8.290 nan 0.000 0.552 233 K N -0.221 119.998 120.400 -0.302 0.000 2.026 233 K HA 0.049 4.368 4.320 -0.001 0.000 0.208 233 K C 2.479 178.989 176.600 -0.150 0.000 1.048 233 K CA 1.089 57.277 56.287 -0.165 0.000 0.929 233 K CB -0.878 31.565 32.500 -0.094 0.000 0.713 233 K HN 0.308 nan 8.250 nan 0.000 0.439 234 L N 1.236 122.359 121.223 -0.167 0.000 2.056 234 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 234 L C 2.164 178.921 176.870 -0.189 0.000 1.078 234 L CA 2.056 56.764 54.840 -0.219 0.000 0.749 234 L CB -1.073 40.851 42.059 -0.224 0.000 0.901 234 L HN 0.307 nan 8.230 nan 0.000 0.433 235 T N -0.161 114.308 114.554 -0.141 0.000 2.746 235 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 235 T C 1.786 176.461 174.700 -0.041 0.000 1.039 235 T CA 1.536 63.591 62.100 -0.075 0.000 1.142 235 T CB -0.357 68.478 68.868 -0.055 0.000 0.866 235 T HN 0.377 nan 8.240 nan 0.000 0.444 236 N N 0.798 119.464 118.700 -0.057 0.000 2.166 236 N HA -0.072 4.667 4.740 -0.001 0.000 0.186 236 N C 2.075 177.573 175.510 -0.020 0.000 1.019 236 N CA 0.911 53.949 53.050 -0.020 0.000 0.856 236 N CB -0.206 38.269 38.487 -0.020 0.000 0.993 236 N HN 0.389 nan 8.380 nan 0.000 0.426 237 R N 0.705 121.172 120.500 -0.055 0.000 2.075 237 R HA 0.029 4.369 4.340 -0.001 0.000 0.232 237 R C 2.307 178.617 176.300 0.018 0.000 1.126 237 R CA 1.035 57.112 56.100 -0.037 0.000 0.963 237 R CB -0.048 30.194 30.300 -0.096 0.000 0.858 237 R HN 0.139 nan 8.270 nan 0.000 0.435 238 M N 0.074 119.672 119.600 -0.002 0.000 2.117 238 M HA -0.167 4.313 4.480 -0.001 0.000 0.262 238 M C 2.216 178.591 176.300 0.125 0.000 1.065 238 M CA 1.674 57.045 55.300 0.119 0.000 1.114 238 M CB -0.210 32.446 32.600 0.094 0.000 1.361 238 M HN 0.201 nan 8.290 nan 0.000 0.408 239 I N -0.413 120.201 120.570 0.073 0.000 2.315 239 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 239 I C 2.666 178.797 176.117 0.023 0.000 1.117 239 I CA 1.235 62.573 61.300 0.064 0.000 1.404 239 I CB -0.403 37.635 38.000 0.064 0.000 1.071 239 I HN 0.290 nan 8.210 nan 0.000 0.419 240 E N 0.810 121.018 120.200 0.013 0.000 2.110 240 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 240 E C 1.645 178.214 176.600 -0.052 0.000 0.988 240 E CA 1.756 58.145 56.400 -0.018 0.000 0.804 240 E CB -0.349 29.347 29.700 -0.008 0.000 0.745 240 E HN 0.503 nan 8.360 nan 0.000 0.458 241 D N -0.170 120.225 120.400 -0.008 0.000 2.123 241 D HA -0.103 4.536 4.640 -0.001 0.000 0.196 241 D C 1.946 177.999 176.300 -0.411 0.000 0.992 241 D CA 1.039 54.992 54.000 -0.078 0.000 0.833 241 D CB -0.396 40.532 40.800 0.214 0.000 0.954 241 D HN 0.261 nan 8.370 nan 0.000 0.455 242 L N 1.307 122.401 121.223 -0.215 0.000 1.989 242 L HA -0.146 4.193 4.340 -0.001 0.000 0.211 242 L C 2.005 178.701 176.870 -0.290 0.000 1.071 242 L CA 1.392 56.076 54.840 -0.260 0.000 0.749 242 L CB -0.829 41.229 42.059 -0.002 0.000 0.890 242 L HN 0.039 nan 8.230 nan 0.000 0.431 243 N N -0.215 118.372 118.700 -0.188 0.000 2.149 243 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 243 N C 1.476 176.855 175.510 -0.217 0.000 1.019 243 N CA 1.187 54.126 53.050 -0.184 0.000 0.857 243 N CB -0.447 37.972 38.487 -0.114 0.000 0.997 243 N HN 0.401 nan 8.380 nan 0.000 0.426 244 N N 0.987 119.550 118.700 -0.228 0.000 2.381 244 N HA -0.024 4.715 4.740 -0.001 0.000 0.182 244 N C 1.369 176.729 175.510 -0.251 0.000 1.025 244 N CA 0.501 53.429 53.050 -0.205 0.000 0.888 244 N CB -0.163 38.229 38.487 -0.158 0.000 0.965 244 N HN 0.231 nan 8.380 nan 0.000 0.438 245 A N -0.230 122.356 122.820 -0.390 0.000 2.169 245 A HA 0.094 4.413 4.320 -0.001 0.000 0.212 245 A C 2.059 179.524 177.584 -0.198 0.000 1.153 245 A CA 0.561 52.399 52.037 -0.332 0.000 0.756 245 A CB 0.134 18.808 19.000 -0.545 0.000 0.813 245 A HN 0.101 nan 8.150 nan 0.000 0.471 246 V N 0.765 120.526 119.914 -0.255 0.000 3.212 246 V HA -0.047 4.072 4.120 -0.001 0.000 0.244 246 V C 1.726 177.697 176.094 -0.205 0.000 1.151 246 V CA 1.341 63.458 62.300 -0.305 0.000 1.119 246 V CB -0.286 31.164 31.823 -0.623 0.000 0.838 246 V HN 0.810 nan 8.190 nan 0.000 0.470 247 N N 0.781 119.377 118.700 -0.173 0.000 2.336 247 N HA 0.201 4.940 4.740 -0.001 0.000 0.189 247 N C 1.381 176.842 175.510 -0.082 0.000 1.113 247 N CA 0.957 53.937 53.050 -0.117 0.000 0.858 247 N CB 0.628 39.049 38.487 -0.109 0.000 0.970 247 N HN 0.379 nan 8.380 nan 0.000 0.471 248 G N -1.129 107.620 108.800 -0.084 0.000 2.176 248 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.253 248 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.253 248 G C 1.205 176.063 174.900 -0.069 0.000 0.979 248 G CA 0.744 45.806 45.100 -0.064 0.000 0.641 248 G HN 0.784 nan 8.290 nan 0.000 0.530 249 K N -0.520 119.833 120.400 -0.079 0.000 2.148 249 K HA 0.579 4.899 4.320 -0.001 0.000 0.204 249 K C 1.453 178.004 176.600 -0.082 0.000 1.050 249 K CA 2.218 58.461 56.287 -0.073 0.000 0.942 249 K CB -0.083 32.375 32.500 -0.070 0.000 0.724 249 K HN 1.701 nan 8.250 nan 0.000 0.446 250 S N -1.089 114.554 115.700 -0.095 0.000 2.536 250 S HA 0.418 4.887 4.470 -0.001 0.000 0.287 250 S C -0.102 174.429 174.600 -0.115 0.000 1.101 250 S CA -0.385 57.751 58.200 -0.107 0.000 0.950 250 S CB 2.105 65.293 63.200 -0.020 0.000 1.056 250 S HN 0.153 nan 8.310 nan 0.000 0.481 251 K N 2.287 122.565 120.400 -0.203 0.000 2.358 251 K HA 0.258 4.578 4.320 -0.001 0.000 0.200 251 K C -0.554 176.006 176.600 -0.066 0.000 1.030 251 K CA -0.161 56.043 56.287 -0.138 0.000 1.097 251 K CB -0.558 31.843 32.500 -0.165 0.000 0.862 251 K HN 0.679 nan 8.250 nan 0.000 0.534 252 Y N 1.973 122.337 120.300 0.107 0.000 2.597 252 Y HA 0.057 4.606 4.550 -0.002 0.000 0.336 252 Y C 1.624 177.709 175.900 0.308 0.000 1.216 252 Y CA -0.243 57.976 58.100 0.199 0.000 1.463 252 Y CB 0.560 39.182 38.460 0.270 0.000 1.303 252 Y HN -0.181 nan 8.280 nan 0.000 0.576 253 K N 1.999 122.618 120.400 0.366 0.000 2.323 253 K HA 0.131 4.450 4.320 -0.001 0.000 0.197 253 K C 0.100 176.626 176.600 -0.124 0.000 1.043 253 K CA 0.590 57.007 56.287 0.217 0.000 0.997 253 K CB 0.341 32.903 32.500 0.103 0.000 0.807 253 K HN 0.768 nan 8.250 nan 0.000 0.497 254 M N 0.739 120.274 119.600 -0.109 0.000 2.421 254 M HA 0.163 4.643 4.480 -0.001 0.000 0.287 254 M C -1.556 174.641 176.300 -0.172 0.000 1.183 254 M CA -0.353 54.674 55.300 -0.456 0.000 0.916 254 M CB 2.402 34.820 32.600 -0.305 0.000 1.701 254 M HN 0.010 nan 8.290 nan 0.000 0.470 255 T N 1.029 115.459 114.554 -0.207 0.000 2.823 255 T HA 0.574 4.923 4.350 -0.001 0.000 0.279 255 T C -1.369 173.227 174.700 -0.172 0.000 0.998 255 T CA -0.513 61.526 62.100 -0.101 0.000 0.994 255 T CB 1.483 70.403 68.868 0.087 0.000 0.960 255 T HN 0.585 nan 8.240 nan 0.000 0.448 256 Y N 3.177 123.191 120.300 -0.478 0.000 2.329 256 Y HA 0.548 5.097 4.550 -0.001 0.000 0.328 256 Y C -2.265 173.329 175.900 -0.510 0.000 0.992 256 Y CA -2.764 55.111 58.100 -0.376 0.000 1.151 256 Y CB 0.997 39.308 38.460 -0.247 0.000 1.150 256 Y HN 0.739 nan 8.280 nan 0.000 0.450 257 Y N 3.742 124.063 120.300 0.034 0.000 2.369 257 Y HA 0.388 4.938 4.550 -0.000 0.000 0.337 257 Y C 0.534 176.307 175.900 -0.213 0.000 0.961 257 Y CA -0.551 57.465 58.100 -0.141 0.000 1.186 257 Y CB 1.639 40.103 38.460 0.007 0.000 1.139 257 Y HN 0.600 nan 8.280 nan 0.000 0.494 258 S N 2.850 118.323 115.700 -0.378 0.000 2.439 258 S HA 0.721 5.191 4.470 -0.001 0.000 0.282 258 S C 0.324 174.862 174.600 -0.103 0.000 1.170 258 S CA 0.112 58.151 58.200 -0.267 0.000 1.054 258 S CB -0.159 62.787 63.200 -0.424 0.000 0.956 258 S HN 0.969 nan 8.310 nan 0.000 0.490 259 G N 3.560 112.323 108.800 -0.061 0.000 3.137 259 G HA2 0.500 4.460 3.960 -0.001 0.000 0.196 259 G HA3 0.500 4.460 3.960 -0.001 0.000 0.196 259 G C -1.173 173.540 174.900 -0.312 0.000 1.135 259 G CA -0.488 44.534 45.100 -0.130 0.000 0.803 259 G HN 0.716 nan 8.290 nan 0.000 0.619 260 H N -0.506 118.610 119.070 0.076 0.000 2.908 260 H HA 0.241 4.796 4.556 -0.001 0.000 0.350 260 H C 0.509 175.814 175.328 -0.038 0.000 1.217 260 H CA 0.150 56.236 56.048 0.065 0.000 1.168 260 H CB 2.190 32.011 29.762 0.100 0.000 1.891 260 H HN 0.586 nan 8.280 nan 0.000 0.566 261 D N 0.534 120.976 120.400 0.071 0.000 2.133 261 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 261 D C 1.843 178.075 176.300 -0.113 0.000 0.997 261 D CA 1.128 55.115 54.000 -0.022 0.000 0.840 261 D CB -0.475 40.318 40.800 -0.011 0.000 0.947 261 D HN 0.407 nan 8.370 nan 0.000 0.452 262 L N 0.159 121.319 121.223 -0.105 0.000 2.079 262 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 262 L C 2.526 179.200 176.870 -0.327 0.000 1.081 262 L CA 1.747 56.407 54.840 -0.299 0.000 0.752 262 L CB -1.078 40.863 42.059 -0.197 0.000 0.896 262 L HN 0.131 nan 8.230 nan 0.000 0.433 263 T N 0.388 114.879 114.554 -0.104 0.000 2.708 263 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 263 T C 2.016 176.642 174.700 -0.122 0.000 1.037 263 T CA 1.204 63.264 62.100 -0.067 0.000 1.146 263 T CB -0.277 68.624 68.868 0.055 0.000 0.865 263 T HN 0.190 nan 8.240 nan 0.000 0.435 264 L N 0.234 121.397 121.223 -0.101 0.000 2.027 264 L HA -0.018 4.322 4.340 -0.001 0.000 0.206 264 L C 2.545 179.281 176.870 -0.223 0.000 1.074 264 L CA 1.070 55.865 54.840 -0.075 0.000 0.745 264 L CB -0.621 41.466 42.059 0.047 0.000 0.898 264 L HN 0.221 nan 8.230 nan 0.000 0.433 265 L N -0.072 120.911 121.223 -0.400 0.000 2.012 265 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 265 L C 2.790 179.287 176.870 -0.622 0.000 1.073 265 L CA 1.815 56.280 54.840 -0.626 0.000 0.748 265 L CB -0.630 40.766 42.059 -1.105 0.000 0.891 265 L HN 0.424 nan 8.230 nan 0.000 0.431 266 E N -0.382 119.419 120.200 -0.666 0.000 2.152 266 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 266 E C 2.095 178.616 176.600 -0.132 0.000 0.983 266 E CA 1.358 57.606 56.400 -0.253 0.000 0.818 266 E CB -0.303 29.314 29.700 -0.140 0.000 0.758 266 E HN 0.296 nan 8.360 nan 0.000 0.467 267 V N 1.407 121.236 119.914 -0.141 0.000 2.323 267 V HA -0.215 3.905 4.120 -0.001 0.000 0.244 267 V C 2.547 178.611 176.094 -0.050 0.000 1.041 267 V CA 1.592 63.845 62.300 -0.078 0.000 1.025 267 V CB -0.351 31.440 31.823 -0.053 0.000 0.656 267 V HN 0.321 nan 8.190 nan 0.000 0.451 268 M N 0.506 120.052 119.600 -0.089 0.000 2.108 268 M HA -0.105 4.374 4.480 -0.001 0.000 0.261 268 M C 2.346 178.623 176.300 -0.038 0.000 1.066 268 M CA 2.178 57.427 55.300 -0.084 0.000 1.107 268 M CB -1.778 30.701 32.600 -0.201 0.000 1.356 268 M HN 0.457 nan 8.290 nan 0.000 0.406 269 G N -0.604 108.171 108.800 -0.041 0.000 2.422 269 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.218 269 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.218 269 G C 1.551 176.468 174.900 0.029 0.000 1.146 269 G CA 1.423 46.535 45.100 0.019 0.000 0.769 269 G HN 0.407 nan 8.290 nan 0.000 0.547 270 T N 1.205 115.768 114.554 0.015 0.000 2.788 270 T HA -0.006 4.344 4.350 -0.001 0.000 0.268 270 T C 2.224 176.974 174.700 0.084 0.000 1.044 270 T CA 0.628 62.752 62.100 0.039 0.000 1.139 270 T CB -0.156 68.714 68.868 0.004 0.000 0.867 270 T HN 0.144 nan 8.240 nan 0.000 0.454 271 L N 0.331 121.610 121.223 0.093 0.000 2.610 271 L HA 0.202 4.542 4.340 -0.001 0.000 0.232 271 L C 1.839 178.854 176.870 0.240 0.000 1.149 271 L CA 0.403 55.353 54.840 0.183 0.000 0.872 271 L CB -0.417 41.755 42.059 0.188 0.000 0.992 271 L HN 0.495 nan 8.230 nan 0.000 0.447 272 G N 0.502 109.392 108.800 0.151 0.000 2.136 272 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.242 272 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.242 272 G C 0.376 175.345 174.900 0.115 0.000 0.989 272 G CA 0.194 45.386 45.100 0.153 0.000 0.682 272 G HN 0.314 nan 8.290 nan 0.000 0.522 273 V N -2.250 117.709 119.914 0.076 0.000 2.572 273 V HA 0.527 4.646 4.120 -0.001 0.000 0.274 273 V C -1.627 174.454 176.094 -0.022 0.000 1.075 273 V CA -1.784 60.535 62.300 0.031 0.000 1.237 273 V CB 0.894 32.734 31.823 0.028 0.000 1.517 273 V HN 0.194 nan 8.190 nan 0.000 0.616 274 P HA 0.174 nan 4.420 nan 0.000 0.266 274 P C 0.142 177.396 177.300 -0.076 0.000 1.195 274 P CA 0.120 63.198 63.100 -0.037 0.000 0.768 274 P CB 1.334 33.038 31.700 0.007 0.000 0.838 275 L N 2.680 123.824 121.223 -0.131 0.000 2.456 275 L HA 0.061 4.400 4.340 -0.001 0.000 0.272 275 L C 1.544 178.372 176.870 -0.069 0.000 1.189 275 L CA 0.158 54.907 54.840 -0.150 0.000 0.846 275 L CB -0.024 41.903 42.059 -0.221 0.000 1.111 275 L HN 0.319 nan 8.230 nan 0.000 0.475 276 D N 0.013 120.389 120.400 -0.040 0.000 2.333 276 D HA 0.003 4.643 4.640 -0.001 0.000 0.208 276 D C 0.681 176.985 176.300 0.007 0.000 0.984 276 D CA 0.642 54.638 54.000 -0.008 0.000 0.873 276 D CB 0.426 41.238 40.800 0.019 0.000 0.935 276 D HN 0.689 nan 8.370 nan 0.000 0.521 277 T N -2.025 112.533 114.554 0.008 0.000 2.876 277 T HA 0.695 5.044 4.350 -0.001 0.000 0.289 277 T C -0.177 174.536 174.700 0.022 0.000 1.014 277 T CA -1.042 61.077 62.100 0.031 0.000 0.986 277 T CB 2.497 71.395 68.868 0.049 0.000 1.021 277 T HN -0.023 nan 8.240 nan 0.000 0.458 278 A N 3.898 126.735 122.820 0.029 0.000 2.520 278 A HA 0.530 4.849 4.320 -0.001 0.000 0.245 278 A C -2.206 175.383 177.584 0.008 0.000 1.072 278 A CA -1.051 50.998 52.037 0.020 0.000 0.761 278 A CB -0.933 18.090 19.000 0.038 0.000 1.004 278 A HN 0.716 nan 8.150 nan 0.000 0.499 279 P HA 0.179 nan 4.420 nan 0.000 0.263 279 P C 0.703 177.955 177.300 -0.079 0.000 1.195 279 P CA 0.638 63.759 63.100 0.036 0.000 0.762 279 P CB 0.639 32.371 31.700 0.053 0.000 0.799 280 G N 2.465 111.203 108.800 -0.102 0.000 2.621 280 G HA2 0.219 4.178 3.960 -0.001 0.000 0.271 280 G HA3 0.219 4.178 3.960 -0.001 0.000 0.271 280 G C -0.850 173.923 174.900 -0.212 0.000 1.236 280 G CA -0.411 44.553 45.100 -0.227 0.000 0.958 280 G HN 0.298 nan 8.290 nan 0.000 0.512 281 Y N -0.281 119.967 120.300 -0.086 0.000 2.702 281 Y HA 0.258 4.807 4.550 -0.000 0.000 0.336 281 Y C 1.402 177.239 175.900 -0.105 0.000 1.235 281 Y CA 0.694 58.727 58.100 -0.113 0.000 1.492 281 Y CB 0.477 38.894 38.460 -0.072 0.000 1.308 281 Y HN 0.999 nan 8.280 nan 0.000 0.589 282 A N 1.674 124.531 122.820 0.061 0.000 2.847 282 A HA -0.248 4.071 4.320 -0.001 0.000 0.263 282 A C 0.831 178.375 177.584 -0.067 0.000 1.391 282 A CA 0.746 52.779 52.037 -0.007 0.000 0.866 282 A CB -2.151 16.847 19.000 -0.003 0.000 1.057 282 A HN 0.537 nan 8.150 nan 0.000 0.673 283 S N 1.328 116.976 115.700 -0.086 0.000 2.573 283 S HA 0.461 4.931 4.470 -0.001 0.000 0.277 283 S C 0.421 174.934 174.600 -0.144 0.000 1.346 283 S CA 0.370 58.470 58.200 -0.165 0.000 1.034 283 S CB 0.318 63.448 63.200 -0.117 0.000 0.879 283 S HN 1.065 nan 8.310 nan 0.000 0.528 284 N N 1.047 119.597 118.700 -0.250 0.000 2.598 284 N HA 0.427 5.167 4.740 -0.001 0.000 0.263 284 N C -1.780 173.667 175.510 -0.105 0.000 1.254 284 N CA -0.759 52.217 53.050 -0.125 0.000 0.863 284 N CB 1.567 39.984 38.487 -0.116 0.000 1.586 284 N HN 0.556 nan 8.380 nan 0.000 0.491 285 L N 0.099 121.352 121.223 0.050 0.000 2.410 285 L HA 0.605 4.945 4.340 -0.001 0.000 0.270 285 L C -1.438 175.485 176.870 0.090 0.000 0.983 285 L CA -0.438 54.484 54.840 0.137 0.000 0.822 285 L CB 1.904 44.101 42.059 0.231 0.000 1.285 285 L HN 0.615 nan 8.230 nan 0.000 0.409 286 E N 5.037 125.292 120.200 0.091 0.000 2.234 286 E HA 0.480 4.829 4.350 -0.001 0.000 0.266 286 E C -1.139 175.521 176.600 0.100 0.000 0.877 286 E CA -0.271 56.165 56.400 0.060 0.000 0.758 286 E CB 2.406 32.136 29.700 0.049 0.000 1.170 286 E HN 0.548 nan 8.360 nan 0.000 0.415 287 M N 2.372 122.019 119.600 0.079 0.000 2.080 287 M HA 0.282 4.762 4.480 -0.001 0.000 0.350 287 M C -0.455 175.881 176.300 0.060 0.000 1.173 287 M CA -0.112 55.256 55.300 0.112 0.000 1.052 287 M CB 0.885 33.570 32.600 0.142 0.000 1.577 287 M HN 0.336 nan 8.290 nan 0.000 0.455 288 E N 2.865 123.117 120.200 0.086 0.000 2.175 288 E HA 0.469 4.819 4.350 -0.001 0.000 0.278 288 E C -1.383 175.206 176.600 -0.019 0.000 0.969 288 E CA -0.792 55.581 56.400 -0.045 0.000 0.796 288 E CB 2.323 32.025 29.700 0.003 0.000 1.104 288 E HN 0.387 nan 8.360 nan 0.000 0.395 289 L N 4.098 125.252 121.223 -0.114 0.000 2.305 289 L HA 0.400 4.739 4.340 -0.001 0.000 0.284 289 L C -1.750 175.028 176.870 -0.153 0.000 1.013 289 L CA -0.390 54.462 54.840 0.020 0.000 0.819 289 L CB 0.392 42.546 42.059 0.157 0.000 1.227 289 L HN 0.432 nan 8.230 nan 0.000 0.417 290 Y N 3.638 124.012 120.300 0.124 0.000 2.487 290 Y HA 0.583 5.133 4.550 -0.000 0.000 0.337 290 Y C -0.129 175.828 175.900 0.094 0.000 1.076 290 Y CA -0.581 57.577 58.100 0.096 0.000 1.115 290 Y CB 1.785 40.280 38.460 0.057 0.000 1.235 290 Y HN 0.474 nan 8.280 nan 0.000 0.468 291 K N 1.023 121.534 120.400 0.185 0.000 2.426 291 K HA 0.623 4.942 4.320 -0.001 0.000 0.254 291 K C -1.609 174.962 176.600 -0.048 0.000 0.936 291 K CA -0.247 56.014 56.287 -0.044 0.000 0.801 291 K CB 1.206 33.692 32.500 -0.024 0.000 1.139 291 K HN 0.953 nan 8.250 nan 0.000 0.424 292 D N 3.269 123.583 120.400 -0.143 0.000 2.378 292 D HA 0.472 5.112 4.640 -0.001 0.000 0.265 292 D C 0.597 176.814 176.300 -0.138 0.000 1.229 292 D CA -0.104 53.842 54.000 -0.089 0.000 0.914 292 D CB 0.667 41.438 40.800 -0.049 0.000 1.140 292 D HN 0.893 nan 8.370 nan 0.000 0.516 293 G N 0.033 108.756 108.800 -0.127 0.000 2.543 293 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.286 293 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.286 293 G C 1.134 175.907 174.900 -0.212 0.000 1.153 293 G CA 1.167 46.196 45.100 -0.117 0.000 0.968 293 G HN 1.450 nan 8.290 nan 0.000 0.544 294 D N -0.177 120.124 120.400 -0.164 0.000 2.349 294 D HA 0.661 5.301 4.640 -0.001 0.000 0.214 294 D C 1.445 177.608 176.300 -0.228 0.000 1.063 294 D CA 1.320 55.231 54.000 -0.148 0.000 0.847 294 D CB -0.245 40.554 40.800 -0.001 0.000 0.933 294 D HN 1.853 nan 8.370 nan 0.000 0.513 295 I N 0.389 120.784 120.570 -0.292 0.000 2.325 295 I HA 0.693 4.862 4.170 -0.001 0.000 0.291 295 I C -0.713 175.194 176.117 -0.350 0.000 1.019 295 I CA -0.984 60.202 61.300 -0.191 0.000 1.302 295 I CB -0.282 37.663 38.000 -0.092 0.000 1.401 295 I HN 0.269 nan 8.210 nan 0.000 0.485 296 Y N 4.348 124.677 120.300 0.049 0.000 2.335 296 Y HA 0.653 5.203 4.550 -0.001 0.000 0.338 296 Y C 0.831 176.775 175.900 0.075 0.000 0.977 296 Y CA -0.658 57.482 58.100 0.067 0.000 1.114 296 Y CB 2.177 40.667 38.460 0.051 0.000 1.182 296 Y HN 0.800 nan 8.280 nan 0.000 0.463 297 T N -0.076 114.622 114.554 0.239 0.000 2.893 297 T HA 0.847 5.196 4.350 -0.001 0.000 0.291 297 T C -1.063 173.787 174.700 0.249 0.000 1.028 297 T CA -0.825 61.385 62.100 0.183 0.000 0.995 297 T CB 1.507 70.434 68.868 0.099 0.000 1.051 297 T HN 0.300 nan 8.240 nan 0.000 0.470 298 V N 2.163 122.184 119.914 0.178 0.000 2.680 298 V HA 0.655 4.774 4.120 -0.001 0.000 0.309 298 V C -0.287 175.894 176.094 0.146 0.000 1.052 298 V CA -0.956 61.456 62.300 0.188 0.000 0.908 298 V CB 1.939 33.846 31.823 0.140 0.000 1.001 298 V HN 0.936 nan 8.190 nan 0.000 0.431 299 K N 3.324 123.840 120.400 0.194 0.000 2.385 299 K HA 0.677 4.997 4.320 -0.001 0.000 0.248 299 K C -1.571 175.171 176.600 0.236 0.000 0.955 299 K CA -0.809 55.556 56.287 0.130 0.000 0.816 299 K CB 2.984 35.474 32.500 -0.017 0.000 1.250 299 K HN 0.425 nan 8.250 nan 0.000 0.434 300 L N 2.422 123.808 121.223 0.271 0.000 2.343 300 L HA 0.454 4.793 4.340 -0.001 0.000 0.278 300 L C -1.006 176.079 176.870 0.358 0.000 0.996 300 L CA -0.676 54.323 54.840 0.266 0.000 0.831 300 L CB 1.391 43.557 42.059 0.179 0.000 1.232 300 L HN 0.604 nan 8.230 nan 0.000 0.413 301 R N 3.962 124.624 120.500 0.269 0.000 2.387 301 R HA 0.378 4.718 4.340 -0.001 0.000 0.314 301 R C -2.029 174.355 176.300 0.140 0.000 0.958 301 R CA -0.476 55.698 56.100 0.123 0.000 0.846 301 R CB 1.635 31.921 30.300 -0.023 0.000 1.147 301 R HN 0.548 nan 8.270 nan 0.000 0.447 302 Y N 5.016 125.308 120.300 -0.013 0.000 2.346 302 Y HA 0.233 4.782 4.550 -0.001 0.000 0.332 302 Y C -0.692 175.184 175.900 -0.040 0.000 0.985 302 Y CA -0.863 57.229 58.100 -0.014 0.000 1.112 302 Y CB 1.277 39.738 38.460 0.003 0.000 1.170 302 Y HN 0.851 nan 8.280 nan 0.000 0.447 303 N N 4.329 122.609 118.700 -0.699 0.000 2.714 303 N HA -0.201 4.539 4.740 -0.001 0.000 0.252 303 N C 0.854 176.214 175.510 -0.250 0.000 1.014 303 N CA 1.845 54.582 53.050 -0.522 0.000 0.735 303 N CB -1.155 36.951 38.487 -0.636 0.000 0.924 303 N HN 1.394 nan 8.380 nan 0.000 0.540 304 G N -2.985 105.688 108.800 -0.211 0.000 2.176 304 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.253 304 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.253 304 G C -0.163 174.625 174.900 -0.187 0.000 0.979 304 G CA 0.642 45.632 45.100 -0.184 0.000 0.641 304 G HN 0.566 nan 8.290 nan 0.000 0.530 305 K N -0.835 119.472 120.400 -0.154 0.000 2.422 305 K HA 0.627 4.946 4.320 -0.001 0.000 0.251 305 K C -0.570 175.983 176.600 -0.079 0.000 0.933 305 K CA -1.054 55.166 56.287 -0.112 0.000 0.798 305 K CB 1.452 33.951 32.500 -0.002 0.000 1.238 305 K HN 0.314 nan 8.250 nan 0.000 0.428 306 Y N 0.205 120.550 120.300 0.075 0.000 2.480 306 Y HA 0.291 4.841 4.550 -0.001 0.000 0.338 306 Y C 0.749 176.695 175.900 0.077 0.000 1.220 306 Y CA -0.327 57.822 58.100 0.082 0.000 1.430 306 Y CB 0.657 39.159 38.460 0.070 0.000 1.311 306 Y HN 0.254 nan 8.280 nan 0.000 0.575 307 V N 2.253 122.332 119.914 0.275 0.000 2.555 307 V HA 0.601 4.720 4.120 -0.001 0.000 0.302 307 V C -0.124 176.040 176.094 0.116 0.000 1.038 307 V CA -1.433 60.964 62.300 0.161 0.000 0.887 307 V CB 1.232 33.136 31.823 0.135 0.000 0.991 307 V HN 0.661 nan 8.190 nan 0.000 0.434 308 K N 5.348 125.790 120.400 0.071 0.000 2.268 308 K HA 0.659 4.979 4.320 -0.001 0.000 0.276 308 K C -0.474 176.125 176.600 -0.001 0.000 1.080 308 K CA -0.319 55.985 56.287 0.028 0.000 0.910 308 K CB 0.137 32.649 32.500 0.021 0.000 1.163 308 K HN 0.688 nan 8.250 nan 0.000 0.465 309 L N 2.842 124.044 121.223 -0.036 0.000 2.467 309 L HA 0.147 4.487 4.340 -0.001 0.000 0.270 309 L C -1.093 175.688 176.870 -0.148 0.000 1.205 309 L CA -1.784 52.989 54.840 -0.112 0.000 0.828 309 L CB 1.171 43.094 42.059 -0.226 0.000 1.101 309 L HN 0.472 nan 8.230 nan 0.000 0.479 310 P HA -0.178 nan 4.420 nan 0.000 0.218 310 P C 1.295 178.503 177.300 -0.152 0.000 1.146 310 P CA 1.347 64.381 63.100 -0.110 0.000 0.813 310 P CB 0.029 31.707 31.700 -0.037 0.000 0.778 311 I N -6.735 113.658 120.570 -0.295 0.000 3.684 311 I HA 0.170 4.339 4.170 -0.001 0.000 0.304 311 I C 0.850 176.884 176.117 -0.137 0.000 1.278 311 I CA 0.184 61.353 61.300 -0.217 0.000 1.272 311 I CB -0.545 37.270 38.000 -0.308 0.000 1.029 311 I HN -0.182 nan 8.210 nan 0.000 0.458 312 M N 2.250 121.776 119.600 -0.123 0.000 2.368 312 M HA 0.251 4.731 4.480 -0.001 0.000 0.311 312 M C -0.041 176.226 176.300 -0.055 0.000 1.168 312 M CA -0.606 54.647 55.300 -0.079 0.000 1.044 312 M CB 0.989 33.547 32.600 -0.069 0.000 1.506 312 M HN 0.190 nan 8.290 nan 0.000 0.475 313 D N 0.919 121.290 120.400 -0.048 0.000 2.511 313 D HA 0.314 4.954 4.640 -0.001 0.000 0.276 313 D C 0.936 177.214 176.300 -0.036 0.000 1.220 313 D CA -0.374 53.603 54.000 -0.038 0.000 1.077 313 D CB 0.158 40.936 40.800 -0.037 0.000 1.126 313 D HN 0.507 nan 8.370 nan 0.000 0.583 314 K N -0.512 119.870 120.400 -0.030 0.000 2.281 314 K HA -0.135 4.184 4.320 -0.001 0.000 0.203 314 K C 1.465 178.045 176.600 -0.032 0.000 1.046 314 K CA 1.629 57.901 56.287 -0.024 0.000 0.938 314 K CB -1.392 31.097 32.500 -0.018 0.000 0.737 314 K HN 0.623 nan 8.250 nan 0.000 0.458 315 N N 0.777 119.445 118.700 -0.053 0.000 2.313 315 N HA 0.016 4.755 4.740 -0.001 0.000 0.207 315 N C -0.727 174.709 175.510 -0.124 0.000 1.141 315 N CA -0.102 52.899 53.050 -0.082 0.000 0.830 315 N CB 0.350 38.778 38.487 -0.098 0.000 1.008 315 N HN 0.337 nan 8.380 nan 0.000 0.481 316 N N 0.801 119.449 118.700 -0.086 0.000 2.740 316 N HA -0.150 4.590 4.740 -0.001 0.000 0.248 316 N C -1.049 174.381 175.510 -0.134 0.000 1.062 316 N CA 1.211 54.207 53.050 -0.090 0.000 0.704 316 N CB -1.500 36.940 38.487 -0.078 0.000 0.968 316 N HN 0.441 nan 8.380 nan 0.000 0.547 317 S N -1.632 114.004 115.700 -0.106 0.000 2.569 317 S HA 0.860 5.329 4.470 -0.001 0.000 0.280 317 S C 0.114 174.685 174.600 -0.049 0.000 1.111 317 S CA -0.317 57.830 58.200 -0.088 0.000 0.887 317 S CB 3.227 66.354 63.200 -0.121 0.000 1.095 317 S HN 0.652 nan 8.310 nan 0.000 0.476 318 C N 0.028 119.318 119.300 -0.017 0.000 3.291 318 C HA 0.935 5.394 4.460 -0.001 0.000 0.316 318 C C 0.239 175.249 174.990 0.034 0.000 1.391 318 C CA -0.379 58.636 59.018 -0.005 0.000 1.394 318 C CB 0.824 28.549 27.740 -0.024 0.000 1.744 318 C HN 1.286 nan 8.230 nan 0.000 0.461 319 S N 0.674 116.399 115.700 0.041 0.000 2.592 319 S HA 0.362 4.832 4.470 -0.001 0.000 0.271 319 S C 0.679 175.332 174.600 0.088 0.000 1.326 319 S CA -0.243 58.003 58.200 0.076 0.000 1.024 319 S CB 0.867 64.108 63.200 0.069 0.000 0.921 319 S HN 1.414 nan 8.310 nan 0.000 0.527 320 L N 2.232 123.526 121.223 0.118 0.000 2.083 320 L HA 0.033 4.372 4.340 -0.001 0.000 0.209 320 L C 2.456 179.365 176.870 0.065 0.000 1.083 320 L CA 2.777 57.671 54.840 0.090 0.000 0.752 320 L CB -1.648 40.453 42.059 0.071 0.000 0.899 320 L HN 1.012 nan 8.230 nan 0.000 0.433 321 D N -0.857 119.583 120.400 0.067 0.000 2.116 321 D HA -0.199 4.440 4.640 -0.001 0.000 0.193 321 D C 2.095 178.432 176.300 0.061 0.000 0.998 321 D CA 1.969 56.001 54.000 0.054 0.000 0.836 321 D CB -0.809 40.023 40.800 0.055 0.000 0.951 321 D HN 0.654 nan 8.370 nan 0.000 0.449 322 A N -0.319 122.539 122.820 0.062 0.000 1.902 322 A HA 0.099 4.419 4.320 -0.001 0.000 0.217 322 A C 2.381 180.023 177.584 0.096 0.000 1.181 322 A CA 1.456 53.530 52.037 0.063 0.000 0.623 322 A CB -0.500 18.520 19.000 0.034 0.000 0.818 322 A HN 0.536 nan 8.150 nan 0.000 0.443 323 L N -0.367 120.912 121.223 0.094 0.000 2.046 323 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 323 L C 2.222 179.191 176.870 0.166 0.000 1.077 323 L CA 1.552 56.477 54.840 0.142 0.000 0.747 323 L CB -0.495 41.633 42.059 0.115 0.000 0.896 323 L HN 0.412 nan 8.230 nan 0.000 0.432 324 N N 0.694 119.458 118.700 0.106 0.000 2.069 324 N HA -0.224 4.515 4.740 -0.001 0.000 0.191 324 N C 1.969 177.531 175.510 0.087 0.000 1.031 324 N CA 2.204 55.302 53.050 0.080 0.000 0.852 324 N CB -0.377 38.137 38.487 0.045 0.000 1.018 324 N HN 0.354 nan 8.380 nan 0.000 0.423 325 K N 0.764 121.221 120.400 0.094 0.000 2.057 325 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 325 K C 2.055 178.730 176.600 0.124 0.000 1.049 325 K CA 1.422 57.762 56.287 0.088 0.000 0.931 325 K CB -1.453 31.095 32.500 0.081 0.000 0.714 325 K HN 0.315 nan 8.250 nan 0.000 0.440 326 Y N 0.223 120.541 120.300 0.029 0.000 2.097 326 Y HA -0.183 4.367 4.550 -0.001 0.000 0.282 326 Y C 2.458 178.386 175.900 0.047 0.000 1.152 326 Y CA 2.520 60.640 58.100 0.034 0.000 1.136 326 Y CB -0.312 38.172 38.460 0.041 0.000 0.975 326 Y HN 0.274 nan 8.280 nan 0.000 0.498 327 M N 0.702 120.337 119.600 0.057 0.000 2.159 327 M HA -0.155 4.325 4.480 -0.001 0.000 0.263 327 M C 2.323 178.616 176.300 -0.012 0.000 1.063 327 M CA 2.500 57.796 55.300 -0.007 0.000 1.110 327 M CB -1.099 31.544 32.600 0.073 0.000 1.374 327 M HN 0.423 nan 8.290 nan 0.000 0.411 328 Q N -0.475 119.331 119.800 0.009 0.000 2.096 328 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 328 Q C 2.243 178.219 176.000 -0.039 0.000 0.982 328 Q CA 2.695 58.499 55.803 0.001 0.000 0.850 328 Q CB -1.954 26.791 28.738 0.011 0.000 0.901 328 Q HN 0.870 nan 8.270 nan 0.000 0.422 329 S N -0.105 115.556 115.700 -0.065 0.000 2.382 329 S HA -0.088 4.381 4.470 -0.001 0.000 0.228 329 S C 2.102 176.597 174.600 -0.176 0.000 1.027 329 S CA 1.298 59.433 58.200 -0.108 0.000 0.991 329 S CB -0.482 62.665 63.200 -0.088 0.000 0.823 329 S HN 0.646 nan 8.310 nan 0.000 0.469 330 I N 2.394 122.849 120.570 -0.192 0.000 2.226 330 I HA -0.175 3.995 4.170 -0.001 0.000 0.245 330 I C 2.481 178.526 176.117 -0.120 0.000 1.100 330 I CA 1.179 62.389 61.300 -0.151 0.000 1.374 330 I CB -0.596 37.351 38.000 -0.088 0.000 1.057 330 I HN 0.301 nan 8.210 nan 0.000 0.413 331 N N 0.972 119.655 118.700 -0.029 0.000 2.104 331 N HA -0.201 4.539 4.740 -0.001 0.000 0.190 331 N C 1.728 177.169 175.510 -0.114 0.000 1.024 331 N CA 1.456 54.506 53.050 -0.000 0.000 0.853 331 N CB -0.283 38.258 38.487 0.089 0.000 1.008 331 N HN 0.463 nan 8.380 nan 0.000 0.424 332 E N 0.597 120.721 120.200 -0.127 0.000 2.150 332 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 332 E C 1.820 178.272 176.600 -0.248 0.000 0.985 332 E CA 0.554 56.869 56.400 -0.142 0.000 0.814 332 E CB 0.049 29.685 29.700 -0.108 0.000 0.752 332 E HN 0.317 nan 8.360 nan 0.000 0.466 333 K N 0.069 120.233 120.400 -0.393 0.000 2.147 333 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 333 K C -0.032 176.030 176.600 -0.896 0.000 1.049 333 K CA 0.844 56.722 56.287 -0.683 0.000 0.936 333 K CB 0.192 32.133 32.500 -0.931 0.000 0.722 333 K HN -0.087 nan 8.250 nan 0.000 0.446 334 F N 0.000 119.705 119.950 -0.409 0.000 2.286 334 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 334 F CA 0.000 57.714 58.000 -0.476 0.000 1.383 334 F CB 0.000 38.428 39.000 -0.953 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574