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 3n6j_1_C DATA FIRST_RESID 6 DATA SEQUENCE QSVPVITDXK VIPVAGHDSX LXNVGGAHSP YFTRNIVILT DNSGHTGVGE DATA SEQUENCE APGGATIENA LTEAIPHVVG RPISILNKIV NDXHNGYLDA DYDTFGKGAW DATA SEQUENCE TFELRVNAVA ALEAALLDLX GQFLGVPVAE LLGPGKQRDE VTVLGYLFYV DATA SEQUENCE GDDKITDLPY QQPVTGKHEW YDIRRKKAXD TQAVIELAAA SKDRYGFKDF DATA SEQUENCE KLKGGVFEGS KEIDTVIELK KHFPDARITL DPNGCWSLDE AIQLCKGLND DATA SEQUENCE VLTYAEDPCI GENGYSGREI XAEFRRRTGI PTATNXIATN WREXCHAIXL DATA SEQUENCE QSVDIPLADP HFWTLTGASR VAQLCNEWGL TWGCHSNNHF DISLAXFSHV DATA SEQUENCE GAAAPGNPTA LDTHWIWQEG DFYLTKNPLE IKDGKIKLND KPGLGIELNX DATA SEQUENCE DNVLKAHELH KKLPNGARND AIPXQFYYPG WKFDRKRPAX VR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.073 176.000 0.122 0.000 1.003 6 Q CA 0.000 55.860 55.803 0.095 0.000 1.022 6 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 7 S N -0.288 115.449 115.700 0.061 0.000 2.558 7 S HA 0.360 4.831 4.470 0.002 0.000 0.288 7 S C 0.368 174.947 174.600 -0.036 0.000 1.318 7 S CA -0.543 57.666 58.200 0.016 0.000 1.056 7 S CB 0.924 64.116 63.200 -0.013 0.000 0.853 7 S HN 0.389 nan 8.310 nan 0.000 0.505 8 V N 5.153 125.014 119.914 -0.087 0.000 2.488 8 V HA 0.272 4.393 4.120 0.002 0.000 0.277 8 V C -1.838 174.053 176.094 -0.338 0.000 1.046 8 V CA -1.650 60.494 62.300 -0.260 0.000 0.986 8 V CB 0.403 32.144 31.823 -0.137 0.000 0.989 8 V HN 0.819 nan 8.190 nan 0.000 0.475 9 P HA 0.003 nan 4.420 nan 0.000 0.263 9 P C -0.712 176.437 177.300 -0.252 0.000 1.168 9 P CA 0.414 63.264 63.100 -0.416 0.000 0.759 9 P CB 0.307 31.660 31.700 -0.578 0.000 0.782 10 V N 5.091 124.905 119.914 -0.167 0.000 2.604 10 V HA 0.312 4.433 4.120 0.002 0.000 0.305 10 V C 0.514 176.557 176.094 -0.085 0.000 1.043 10 V CA -0.797 61.437 62.300 -0.110 0.000 0.888 10 V CB 1.793 33.567 31.823 -0.083 0.000 0.995 10 V HN 0.356 nan 8.190 nan 0.000 0.429 11 I N 3.786 124.317 120.570 -0.065 0.000 2.598 11 I HA 0.148 4.319 4.170 0.002 0.000 0.284 11 I C 1.254 177.350 176.117 -0.034 0.000 1.140 11 I CA 0.648 61.921 61.300 -0.045 0.000 1.420 11 I CB 1.222 39.203 38.000 -0.032 0.000 1.387 11 I HN 0.877 nan 8.210 nan 0.000 0.553 12 T N -0.429 114.109 114.554 -0.027 0.000 3.145 12 T HA 0.336 4.687 4.350 0.002 0.000 0.281 12 T C -0.059 174.633 174.700 -0.014 0.000 1.003 12 T CA -0.395 61.692 62.100 -0.021 0.000 0.901 12 T CB 0.073 68.928 68.868 -0.020 0.000 1.112 12 T HN 0.589 nan 8.240 nan 0.000 0.535 16 V N 2.845 122.742 119.914 -0.028 0.000 2.532 16 V HA 0.613 4.734 4.120 0.002 0.000 0.294 16 V C -1.689 174.379 176.094 -0.045 0.000 1.036 16 V CA -0.372 61.917 62.300 -0.019 0.000 0.876 16 V CB 0.992 32.820 31.823 0.007 0.000 1.012 16 V HN 0.673 nan 8.190 nan 0.000 0.432 17 I N 9.166 129.703 120.570 -0.055 0.000 2.439 17 I HA 0.472 4.643 4.170 0.002 0.000 0.283 17 I C -2.477 173.618 176.117 -0.037 0.000 1.023 17 I CA -2.042 59.198 61.300 -0.100 0.000 1.100 17 I CB 2.821 40.717 38.000 -0.173 0.000 1.238 17 I HN 0.451 nan 8.210 nan 0.000 0.445 18 P HA 0.142 nan 4.420 nan 0.000 0.276 18 P C -0.649 176.439 177.300 -0.353 0.000 1.235 18 P CA -0.058 62.844 63.100 -0.330 0.000 0.772 18 P CB 1.276 32.522 31.700 -0.756 0.000 0.871 19 V N 0.206 120.013 119.914 -0.179 0.000 2.914 19 V HA 0.983 5.104 4.120 0.002 0.000 0.314 19 V C -0.743 175.405 176.094 0.091 0.000 1.084 19 V CA -1.424 60.863 62.300 -0.021 0.000 0.963 19 V CB 1.791 33.613 31.823 -0.001 0.000 1.025 19 V HN 0.679 nan 8.190 nan 0.000 0.432 20 A N 1.458 124.300 122.820 0.038 0.000 2.449 20 A HA 1.040 5.361 4.320 0.002 0.000 0.302 20 A C -0.018 177.500 177.584 -0.109 0.000 1.048 20 A CA -0.027 51.962 52.037 -0.080 0.000 0.708 20 A CB 1.664 20.597 19.000 -0.112 0.000 1.274 20 A HN 1.924 nan 8.150 nan 0.000 0.410 21 G N -0.008 108.551 108.800 -0.401 0.000 3.262 21 G HA2 0.647 4.608 3.960 0.002 0.000 0.229 21 G HA3 0.647 4.608 3.960 0.002 0.000 0.229 21 G C -0.902 173.968 174.900 -0.050 0.000 1.280 21 G CA -0.514 44.552 45.100 -0.058 0.000 0.951 21 G HN 0.769 nan 8.290 nan 0.000 0.589 22 H N -0.367 118.827 119.070 0.207 0.000 2.573 22 H HA 0.540 5.097 4.556 0.002 0.000 0.351 22 H C -1.225 174.263 175.328 0.266 0.000 1.163 22 H CA -0.330 55.819 56.048 0.167 0.000 1.205 22 H CB 2.616 32.428 29.762 0.083 0.000 1.605 22 H HN 0.377 nan 8.280 nan 0.000 0.525 23 D N -0.122 120.421 120.400 0.238 0.000 2.570 23 D HA 0.254 4.895 4.640 0.002 0.000 0.244 23 D C -0.412 175.941 176.300 0.088 0.000 1.178 23 D CA -0.419 53.660 54.000 0.131 0.000 0.881 23 D CB 2.367 43.231 40.800 0.106 0.000 1.453 23 D HN 0.385 nan 8.370 nan 0.000 0.447 29 V N 0.035 120.042 119.914 0.155 0.000 2.469 29 V HA 0.053 4.174 4.120 0.002 0.000 0.251 29 V C 1.823 178.180 176.094 0.438 0.000 1.064 29 V CA 2.582 65.022 62.300 0.234 0.000 1.066 29 V CB -1.215 30.731 31.823 0.205 0.000 0.667 29 V HN 0.838 nan 8.190 nan 0.000 0.461 30 G N -1.659 107.339 108.800 0.330 0.000 2.598 30 G HA2 0.402 4.363 3.960 0.002 0.000 0.215 30 G HA3 0.402 4.363 3.960 0.002 0.000 0.215 30 G C 0.832 175.968 174.900 0.394 0.000 1.131 30 G CA 0.796 46.067 45.100 0.284 0.000 0.785 30 G HN 1.248 nan 8.290 nan 0.000 0.539 31 G N -1.065 107.852 108.800 0.195 0.000 2.250 31 G HA2 0.469 4.429 3.960 0.002 0.000 0.189 31 G HA3 0.469 4.429 3.960 0.002 0.000 0.189 31 G C -0.686 174.148 174.900 -0.110 0.000 1.298 31 G CA -0.118 44.813 45.100 -0.280 0.000 1.246 31 G HN 1.277 nan 8.290 nan 0.000 0.513 32 A N -0.305 122.474 122.820 -0.069 0.000 2.371 32 A HA 0.800 5.121 4.320 0.002 0.000 0.311 32 A C -0.289 177.411 177.584 0.193 0.000 1.068 32 A CA -0.389 51.691 52.037 0.073 0.000 0.744 32 A CB 0.609 19.642 19.000 0.054 0.000 1.239 32 A HN 0.834 nan 8.150 nan 0.000 0.435 33 H N 1.255 120.323 119.070 -0.004 0.000 2.886 33 H HA 0.151 4.708 4.556 0.001 0.000 0.329 33 H C 0.885 176.275 175.328 0.104 0.000 1.044 33 H CA 0.293 56.346 56.048 0.008 0.000 1.456 33 H CB 1.030 30.736 29.762 -0.093 0.000 1.464 33 H HN 0.699 nan 8.280 nan 0.000 0.573 34 S N 3.342 119.128 115.700 0.143 0.000 2.569 34 S HA -0.023 4.448 4.470 0.002 0.000 0.274 34 S C -1.178 173.365 174.600 -0.096 0.000 1.353 34 S CA -1.295 56.923 58.200 0.030 0.000 1.023 34 S CB 0.463 63.678 63.200 0.024 0.000 0.876 34 S HN 0.593 nan 8.310 nan 0.000 0.540 35 P HA 0.067 nan 4.420 nan 0.000 0.242 35 P C -0.900 175.954 177.300 -0.743 0.000 1.197 35 P CA 0.768 63.376 63.100 -0.821 0.000 0.765 35 P CB -0.151 30.683 31.700 -1.442 0.000 0.936 36 Y N 0.552 120.757 120.300 -0.158 0.000 2.391 36 Y HA 0.442 4.993 4.550 0.002 0.000 0.341 36 Y C 0.354 176.251 175.900 -0.007 0.000 0.965 36 Y CA -1.696 56.308 58.100 -0.161 0.000 1.067 36 Y CB 1.080 39.385 38.460 -0.257 0.000 1.199 36 Y HN -0.208 nan 8.280 nan 0.000 0.450 37 F N 0.178 120.162 119.950 0.057 0.000 2.458 37 F HA 0.873 5.401 4.527 0.002 0.000 0.330 37 F C -0.170 175.694 175.800 0.107 0.000 1.082 37 F CA -1.043 56.979 58.000 0.036 0.000 0.995 37 F CB 1.329 40.310 39.000 -0.032 0.000 1.170 37 F HN 0.414 nan 8.300 nan 0.000 0.478 38 T N 1.832 116.472 114.554 0.143 0.000 2.888 38 T HA 0.785 5.136 4.350 0.002 0.000 0.284 38 T C -0.507 174.350 174.700 0.261 0.000 1.017 38 T CA -0.863 61.324 62.100 0.145 0.000 1.022 38 T CB 1.769 70.752 68.868 0.191 0.000 1.013 38 T HN 0.900 nan 8.240 nan 0.000 0.465 39 R N 1.626 122.276 120.500 0.251 0.000 2.906 39 R HA 0.549 4.890 4.340 0.002 0.000 0.258 39 R C -1.169 175.237 176.300 0.177 0.000 1.156 39 R CA -1.101 55.169 56.100 0.284 0.000 0.996 39 R CB 1.348 31.906 30.300 0.429 0.000 1.259 39 R HN 0.605 nan 8.270 nan 0.000 0.462 40 N N 0.939 119.742 118.700 0.172 0.000 2.480 40 N HA 0.343 5.084 4.740 0.002 0.000 0.289 40 N C -1.042 174.528 175.510 0.100 0.000 1.073 40 N CA -0.464 52.646 53.050 0.100 0.000 0.885 40 N CB 1.574 40.119 38.487 0.097 0.000 1.421 40 N HN 0.345 nan 8.380 nan 0.000 0.503 41 I N 1.817 122.424 120.570 0.061 0.000 2.428 41 I HA 0.395 4.566 4.170 0.002 0.000 0.296 41 I C 0.294 176.426 176.117 0.025 0.000 0.985 41 I CA -0.866 60.465 61.300 0.051 0.000 1.260 41 I CB 1.331 39.350 38.000 0.031 0.000 1.389 41 I HN 0.076 nan 8.210 nan 0.000 0.484 42 V N 7.137 127.065 119.914 0.023 0.000 2.409 42 V HA 0.483 4.604 4.120 0.002 0.000 0.291 42 V C -0.110 175.985 176.094 0.001 0.000 1.020 42 V CA -0.491 61.814 62.300 0.009 0.000 0.848 42 V CB 1.701 33.529 31.823 0.009 0.000 0.990 42 V HN 0.439 nan 8.190 nan 0.000 0.430 43 I N 6.139 126.705 120.570 -0.006 0.000 2.436 43 I HA 0.546 4.717 4.170 0.002 0.000 0.289 43 I C -0.533 175.580 176.117 -0.008 0.000 1.010 43 I CA -0.216 61.079 61.300 -0.008 0.000 1.098 43 I CB 1.663 39.654 38.000 -0.015 0.000 1.266 43 I HN 0.342 nan 8.210 nan 0.000 0.434 44 L N 5.205 126.425 121.223 -0.005 0.000 2.354 44 L HA 0.746 5.087 4.340 0.002 0.000 0.269 44 L C -0.505 176.366 176.870 0.002 0.000 1.005 44 L CA -0.598 54.240 54.840 -0.004 0.000 0.819 44 L CB 2.304 44.359 42.059 -0.006 0.000 1.311 44 L HN 0.504 nan 8.230 nan 0.000 0.423 45 T N -0.082 114.471 114.554 -0.001 0.000 2.876 45 T HA 0.484 4.835 4.350 0.002 0.000 0.289 45 T C -0.998 173.699 174.700 -0.005 0.000 1.014 45 T CA -0.765 61.339 62.100 0.006 0.000 0.986 45 T CB 2.151 71.020 68.868 0.003 0.000 1.021 45 T HN 0.684 nan 8.240 nan 0.000 0.458 46 D N 0.427 120.826 120.400 -0.002 0.000 2.467 46 D HA 0.163 4.804 4.640 0.002 0.000 0.245 46 D C 0.428 176.710 176.300 -0.030 0.000 1.038 46 D CA -0.850 53.128 54.000 -0.038 0.000 1.038 46 D CB 0.652 41.401 40.800 -0.084 0.000 1.278 46 D HN 0.399 nan 8.370 nan 0.000 0.564 47 N N -0.769 117.896 118.700 -0.057 0.000 2.601 47 N HA -0.098 4.643 4.740 0.002 0.000 0.201 47 N C -0.185 175.309 175.510 -0.026 0.000 1.355 47 N CA -0.024 53.001 53.050 -0.042 0.000 0.880 47 N CB -0.515 37.938 38.487 -0.057 0.000 1.071 47 N HN 0.344 nan 8.380 nan 0.000 0.454 48 S N -3.591 112.108 115.700 -0.001 0.000 3.082 48 S HA 0.462 4.933 4.470 0.002 0.000 0.253 48 S C 1.015 175.722 174.600 0.178 0.000 0.961 48 S CA -0.252 57.982 58.200 0.056 0.000 1.129 48 S CB 0.060 63.261 63.200 0.000 0.000 1.083 48 S HN 0.426 nan 8.310 nan 0.000 0.605 49 G N 1.321 110.193 108.800 0.119 0.000 2.184 49 G HA2 -0.290 3.671 3.960 0.002 0.000 0.264 49 G HA3 -0.290 3.671 3.960 0.002 0.000 0.264 49 G C 0.013 174.973 174.900 0.099 0.000 0.975 49 G CA 0.394 45.550 45.100 0.093 0.000 0.642 49 G HN 0.667 nan 8.290 nan 0.000 0.536 50 H N 0.539 119.604 119.070 -0.008 0.000 2.671 50 H HA 0.588 5.145 4.556 0.002 0.000 0.372 50 H C 0.487 175.807 175.328 -0.013 0.000 1.227 50 H CA 1.229 57.274 56.048 -0.005 0.000 1.426 50 H CB 0.877 30.640 29.762 0.002 0.000 1.480 50 H HN 0.165 nan 8.280 nan 0.000 0.611 51 T N 0.934 115.532 114.554 0.074 0.000 3.066 51 T HA 0.458 4.809 4.350 0.002 0.000 0.318 51 T C 0.032 174.747 174.700 0.025 0.000 0.979 51 T CA -0.877 61.241 62.100 0.029 0.000 1.025 51 T CB 0.931 69.796 68.868 -0.005 0.000 1.002 51 T HN 0.777 nan 8.240 nan 0.000 0.453 52 G N 1.940 110.754 108.800 0.023 0.000 2.422 52 G HA2 0.660 4.621 3.960 0.002 0.000 0.317 52 G HA3 0.660 4.621 3.960 0.002 0.000 0.317 52 G C -0.110 174.786 174.900 -0.007 0.000 1.210 52 G CA -0.761 44.342 45.100 0.006 0.000 0.930 52 G HN 0.854 nan 8.290 nan 0.000 0.468 53 V N 0.830 120.735 119.914 -0.014 0.000 3.096 53 V HA 1.074 5.195 4.120 0.002 0.000 0.319 53 V C 0.335 176.419 176.094 -0.016 0.000 1.103 53 V CA -0.431 61.864 62.300 -0.009 0.000 1.016 53 V CB 1.734 33.556 31.823 -0.000 0.000 1.090 53 V HN 1.191 nan 8.190 nan 0.000 0.449 54 G N 0.429 109.227 108.800 -0.003 0.000 2.704 54 G HA2 0.637 4.598 3.960 0.002 0.000 0.293 54 G HA3 0.637 4.598 3.960 0.002 0.000 0.293 54 G C -1.835 173.084 174.900 0.032 0.000 1.421 54 G CA -0.519 44.577 45.100 -0.007 0.000 0.870 54 G HN 1.086 nan 8.290 nan 0.000 0.492 55 E N -0.257 119.970 120.200 0.045 0.000 2.263 55 E HA 0.652 5.003 4.350 0.002 0.000 0.268 55 E C -0.631 176.069 176.600 0.167 0.000 0.884 55 E CA -0.811 55.671 56.400 0.136 0.000 0.766 55 E CB 1.970 31.799 29.700 0.216 0.000 1.196 55 E HN 0.845 nan 8.360 nan 0.000 0.416 56 A N 4.431 127.370 122.820 0.199 0.000 2.435 56 A HA 0.787 5.108 4.320 0.002 0.000 0.296 56 A C -2.739 174.994 177.584 0.249 0.000 1.147 56 A CA -1.800 50.378 52.037 0.234 0.000 0.775 56 A CB 1.335 20.426 19.000 0.151 0.000 1.340 56 A HN 0.466 nan 8.150 nan 0.000 0.427 57 P HA 0.244 nan 4.420 nan 0.000 0.267 57 P C 0.526 177.966 177.300 0.233 0.000 1.200 57 P CA 0.534 63.763 63.100 0.214 0.000 0.772 57 P CB 0.625 32.412 31.700 0.145 0.000 0.855 58 G N 1.064 110.012 108.800 0.247 0.000 2.553 58 G HA2 0.525 4.486 3.960 0.002 0.000 0.278 58 G HA3 0.525 4.486 3.960 0.002 0.000 0.278 58 G C 0.024 175.050 174.900 0.211 0.000 1.349 58 G CA -0.025 45.209 45.100 0.225 0.000 1.037 58 G HN 0.830 nan 8.290 nan 0.000 0.508 59 G N -3.152 105.767 108.800 0.198 0.000 2.617 59 G HA2 0.406 4.366 3.960 0.002 0.000 0.686 59 G HA3 0.406 4.366 3.960 0.002 0.000 0.686 59 G C 0.772 175.746 174.900 0.124 0.000 1.214 59 G CA 0.340 45.528 45.100 0.146 0.000 0.796 59 G HN 1.686 nan 8.290 nan 0.000 0.654 60 A N 0.286 123.158 122.820 0.086 0.000 1.917 60 A HA 0.009 4.330 4.320 0.002 0.000 0.219 60 A C 2.677 180.298 177.584 0.061 0.000 1.182 60 A CA 3.315 55.392 52.037 0.066 0.000 0.633 60 A CB -1.120 17.899 19.000 0.032 0.000 0.819 60 A HN 1.718 nan 8.150 nan 0.000 0.448 61 T N 0.625 115.214 114.554 0.058 0.000 2.595 61 T HA -0.172 4.178 4.350 0.002 0.000 0.264 61 T C 1.817 176.568 174.700 0.086 0.000 1.058 61 T CA 1.795 63.929 62.100 0.056 0.000 1.166 61 T CB -0.541 68.361 68.868 0.056 0.000 0.863 61 T HN 0.472 nan 8.240 nan 0.000 0.415 62 I N 0.906 121.546 120.570 0.116 0.000 2.315 62 I HA -0.118 4.053 4.170 0.002 0.000 0.248 62 I C 2.757 178.937 176.117 0.106 0.000 1.117 62 I CA 1.172 62.549 61.300 0.129 0.000 1.404 62 I CB -0.490 37.604 38.000 0.156 0.000 1.071 62 I HN 0.347 nan 8.210 nan 0.000 0.419 63 E N 1.823 122.080 120.200 0.095 0.000 2.021 63 E HA -0.267 4.084 4.350 0.002 0.000 0.200 63 E C 1.891 178.532 176.600 0.068 0.000 1.015 63 E CA 1.895 58.340 56.400 0.075 0.000 0.824 63 E CB -0.027 29.716 29.700 0.073 0.000 0.762 63 E HN 0.482 nan 8.360 nan 0.000 0.454 64 N N 0.689 119.427 118.700 0.063 0.000 2.205 64 N HA -0.170 4.571 4.740 0.002 0.000 0.186 64 N C 1.675 177.224 175.510 0.064 0.000 1.015 64 N CA 1.234 54.314 53.050 0.050 0.000 0.862 64 N CB -0.544 37.961 38.487 0.031 0.000 0.986 64 N HN 0.249 nan 8.380 nan 0.000 0.429 65 A N 1.060 123.936 122.820 0.094 0.000 2.019 65 A HA -0.018 4.303 4.320 0.002 0.000 0.219 65 A C 2.350 180.030 177.584 0.161 0.000 1.164 65 A CA 0.786 52.928 52.037 0.175 0.000 0.644 65 A CB -0.548 18.608 19.000 0.261 0.000 0.805 65 A HN 0.201 nan 8.150 nan 0.000 0.449 66 L N -0.369 120.914 121.223 0.099 0.000 2.131 66 L HA -0.110 4.231 4.340 0.002 0.000 0.206 66 L C 2.950 179.856 176.870 0.059 0.000 1.087 66 L CA 1.577 56.456 54.840 0.066 0.000 0.767 66 L CB -0.682 41.408 42.059 0.051 0.000 0.917 66 L HN 0.583 nan 8.230 nan 0.000 0.441 67 T N -2.711 111.878 114.554 0.058 0.000 2.708 67 T HA -0.206 4.145 4.350 0.002 0.000 0.266 67 T C 1.584 176.325 174.700 0.068 0.000 1.037 67 T CA 1.120 63.251 62.100 0.053 0.000 1.146 67 T CB -0.427 68.467 68.868 0.043 0.000 0.865 67 T HN 0.296 nan 8.240 nan 0.000 0.435 68 E N 1.519 121.763 120.200 0.073 0.000 2.331 68 E HA 0.005 4.356 4.350 0.002 0.000 0.199 68 E C 2.270 178.924 176.600 0.090 0.000 1.008 68 E CA 0.763 57.212 56.400 0.082 0.000 0.843 68 E CB -0.260 29.473 29.700 0.055 0.000 0.761 68 E HN 0.708 nan 8.360 nan 0.000 0.507 69 A N 0.458 123.324 122.820 0.077 0.000 2.030 69 A HA -0.005 4.316 4.320 0.002 0.000 0.215 69 A C 1.974 179.637 177.584 0.132 0.000 1.164 69 A CA 0.128 52.194 52.037 0.048 0.000 0.697 69 A CB -0.178 18.829 19.000 0.011 0.000 0.827 69 A HN 0.109 nan 8.150 nan 0.000 0.457 70 I N 0.556 121.191 120.570 0.109 0.000 2.091 70 I HA -0.245 3.926 4.170 0.002 0.000 0.240 70 I C -0.696 175.485 176.117 0.107 0.000 1.046 70 I CA 1.859 63.212 61.300 0.087 0.000 1.306 70 I CB -1.122 36.913 38.000 0.057 0.000 1.018 70 I HN 0.216 nan 8.210 nan 0.000 0.404 71 P HA -0.086 nan 4.420 nan 0.000 0.234 71 P C 0.769 178.043 177.300 -0.043 0.000 1.167 71 P CA 1.417 64.541 63.100 0.040 0.000 0.763 71 P CB -0.100 31.610 31.700 0.017 0.000 0.835 72 H N -2.244 116.835 119.070 0.015 0.000 2.553 72 H HA 0.081 4.638 4.556 0.002 0.000 0.276 72 H C 1.715 177.045 175.328 0.003 0.000 0.979 72 H CA 0.571 56.627 56.048 0.013 0.000 1.268 72 H CB -0.415 29.361 29.762 0.025 0.000 1.450 72 H HN -0.116 nan 8.280 nan 0.000 0.527 73 V N -0.039 119.949 119.914 0.123 0.000 2.326 73 V HA -0.040 4.081 4.120 0.002 0.000 0.238 73 V C 0.875 176.983 176.094 0.023 0.000 1.038 73 V CA 0.334 62.669 62.300 0.058 0.000 1.032 73 V CB -0.301 31.547 31.823 0.041 0.000 0.675 73 V HN 0.020 nan 8.190 nan 0.000 0.467 74 V N 1.655 121.580 119.914 0.018 0.000 2.557 74 V HA 0.382 4.503 4.120 0.002 0.000 0.301 74 V C 1.437 177.524 176.094 -0.012 0.000 1.026 74 V CA 1.641 63.940 62.300 -0.001 0.000 1.137 74 V CB -0.350 31.472 31.823 -0.001 0.000 0.917 74 V HN 0.808 nan 8.190 nan 0.000 0.484 75 G N 4.819 113.606 108.800 -0.021 0.000 2.397 75 G HA2 -0.196 3.765 3.960 0.002 0.000 0.211 75 G HA3 -0.196 3.765 3.960 0.002 0.000 0.211 75 G C 0.342 175.223 174.900 -0.031 0.000 1.077 75 G CA -0.072 45.012 45.100 -0.027 0.000 0.649 75 G HN 0.611 nan 8.290 nan 0.000 0.511 76 R N 2.276 122.760 120.500 -0.026 0.000 2.582 76 R HA 0.498 4.839 4.340 0.002 0.000 0.271 76 R C -2.111 174.165 176.300 -0.041 0.000 1.078 76 R CA -1.049 55.034 56.100 -0.028 0.000 1.127 76 R CB 0.688 30.979 30.300 -0.015 0.000 1.038 76 R HN 0.249 nan 8.270 nan 0.000 0.500 77 P HA 0.052 nan 4.420 nan 0.000 0.276 77 P C 0.355 177.613 177.300 -0.070 0.000 1.244 77 P CA -0.139 62.919 63.100 -0.071 0.000 0.801 77 P CB 0.754 32.413 31.700 -0.067 0.000 1.006 78 I N 1.160 121.667 120.570 -0.105 0.000 2.454 78 I HA -0.245 3.926 4.170 0.002 0.000 0.254 78 I C 2.173 178.257 176.117 -0.054 0.000 1.156 78 I CA 1.693 62.937 61.300 -0.093 0.000 1.433 78 I CB -0.201 37.708 38.000 -0.152 0.000 1.082 78 I HN 0.392 nan 8.210 nan 0.000 0.432 79 S N 0.371 116.041 115.700 -0.050 0.000 2.507 79 S HA -0.026 4.445 4.470 0.002 0.000 0.235 79 S C 1.406 176.000 174.600 -0.010 0.000 0.988 79 S CA 0.651 58.843 58.200 -0.014 0.000 0.944 79 S CB -0.465 62.730 63.200 -0.008 0.000 0.762 79 S HN 0.527 nan 8.310 nan 0.000 0.526 80 I N 1.969 122.528 120.570 -0.018 0.000 3.974 80 I HA 0.224 4.395 4.170 0.002 0.000 0.334 80 I C 1.714 177.825 176.117 -0.011 0.000 1.437 80 I CA -0.135 61.158 61.300 -0.012 0.000 1.113 80 I CB 0.032 38.025 38.000 -0.012 0.000 1.063 80 I HN 0.264 nan 8.210 nan 0.000 0.400 81 L N -0.809 120.405 121.223 -0.014 0.000 2.129 81 L HA -0.172 4.169 4.340 0.002 0.000 0.212 81 L C 2.019 178.881 176.870 -0.013 0.000 1.087 81 L CA 1.698 56.530 54.840 -0.014 0.000 0.757 81 L CB -0.727 41.322 42.059 -0.016 0.000 0.896 81 L HN 0.229 nan 8.230 nan 0.000 0.434 82 N N 1.177 119.870 118.700 -0.012 0.000 2.166 82 N HA -0.207 4.534 4.740 0.002 0.000 0.186 82 N C 1.800 177.302 175.510 -0.013 0.000 1.019 82 N CA 1.848 54.888 53.050 -0.016 0.000 0.856 82 N CB -0.239 38.238 38.487 -0.016 0.000 0.993 82 N HN 0.542 nan 8.380 nan 0.000 0.426 83 K N 0.725 121.121 120.400 -0.007 0.000 2.001 83 K HA -0.051 4.270 4.320 0.002 0.000 0.208 83 K C 2.010 178.614 176.600 0.006 0.000 1.048 83 K CA 0.866 57.153 56.287 0.000 0.000 0.932 83 K CB -0.174 32.328 32.500 0.004 0.000 0.715 83 K HN -0.046 nan 8.250 nan 0.000 0.437 84 I N 1.544 122.118 120.570 0.006 0.000 2.087 84 I HA -0.360 3.811 4.170 0.002 0.000 0.240 84 I C 2.355 178.470 176.117 -0.003 0.000 1.054 84 I CA 1.824 63.131 61.300 0.012 0.000 1.311 84 I CB -0.624 37.381 38.000 0.009 0.000 1.024 84 I HN 0.159 nan 8.210 nan 0.000 0.402 85 V N -1.135 118.772 119.914 -0.013 0.000 2.407 85 V HA -0.276 3.845 4.120 0.002 0.000 0.248 85 V C 2.119 178.210 176.094 -0.005 0.000 1.055 85 V CA 2.333 64.621 62.300 -0.020 0.000 1.049 85 V CB -1.352 30.458 31.823 -0.021 0.000 0.662 85 V HN 0.628 nan 8.190 nan 0.000 0.455 86 N N 0.542 119.239 118.700 -0.004 0.000 2.166 86 N HA -0.149 4.592 4.740 0.002 0.000 0.186 86 N C 0.582 176.114 175.510 0.037 0.000 1.019 86 N CA 1.353 54.408 53.050 0.010 0.000 0.856 86 N CB -0.152 38.331 38.487 -0.006 0.000 0.993 86 N HN 0.612 nan 8.380 nan 0.000 0.426 90 N N 0.921 119.685 118.700 0.106 0.000 2.309 90 N HA 0.042 4.783 4.740 0.002 0.000 0.182 90 N C 1.777 177.320 175.510 0.054 0.000 1.018 90 N CA 1.741 54.844 53.050 0.089 0.000 0.876 90 N CB -0.463 38.078 38.487 0.091 0.000 0.972 90 N HN 0.393 nan 8.380 nan 0.000 0.434 91 G N 0.018 108.875 108.800 0.095 0.000 2.607 91 G HA2 -0.116 3.845 3.960 0.002 0.000 0.215 91 G HA3 -0.116 3.845 3.960 0.002 0.000 0.215 91 G C 1.134 176.118 174.900 0.140 0.000 1.275 91 G CA 0.483 45.664 45.100 0.135 0.000 0.842 91 G HN 0.367 nan 8.290 nan 0.000 0.555 92 Y N 1.713 121.950 120.300 -0.106 0.000 2.144 92 Y HA -0.311 4.240 4.550 0.002 0.000 0.277 92 Y C 2.899 178.701 175.900 -0.162 0.000 1.229 92 Y CA 0.942 58.968 58.100 -0.123 0.000 1.144 92 Y CB -0.376 38.002 38.460 -0.136 0.000 0.953 92 Y HN 0.216 nan 8.280 nan 0.000 0.515 93 L N 0.113 121.294 121.223 -0.070 0.000 2.123 93 L HA -0.290 4.051 4.340 0.002 0.000 0.217 93 L C 1.415 178.099 176.870 -0.309 0.000 1.081 93 L CA 2.140 56.816 54.840 -0.273 0.000 0.772 93 L CB -1.544 40.299 42.059 -0.360 0.000 0.890 93 L HN 0.246 nan 8.230 nan 0.000 0.437 94 D N 0.677 120.994 120.400 -0.138 0.000 2.149 94 D HA -0.021 4.620 4.640 0.002 0.000 0.201 94 D C 2.305 178.622 176.300 0.028 0.000 0.972 94 D CA 1.661 55.650 54.000 -0.019 0.000 0.835 94 D CB 0.145 40.983 40.800 0.064 0.000 0.966 94 D HN 0.551 nan 8.370 nan 0.000 0.476 95 A N 0.994 123.809 122.820 -0.007 0.000 2.024 95 A HA -0.213 4.108 4.320 0.002 0.000 0.220 95 A C 1.686 179.289 177.584 0.032 0.000 1.164 95 A CA 1.798 53.840 52.037 0.007 0.000 0.643 95 A CB -0.338 18.646 19.000 -0.027 0.000 0.806 95 A HN 0.102 nan 8.150 nan 0.000 0.451 96 D N -1.758 118.638 120.400 -0.006 0.000 2.137 96 D HA -0.046 4.595 4.640 0.002 0.000 0.202 96 D C 1.667 178.061 176.300 0.157 0.000 0.970 96 D CA 1.028 55.037 54.000 0.015 0.000 0.837 96 D CB -0.391 40.339 40.800 -0.118 0.000 0.981 96 D HN 0.668 nan 8.370 nan 0.000 0.475 97 Y N 0.664 121.012 120.300 0.080 0.000 2.097 97 Y HA -0.259 4.292 4.550 0.002 0.000 0.282 97 Y C 2.233 178.208 175.900 0.126 0.000 1.152 97 Y CA 0.865 59.034 58.100 0.114 0.000 1.136 97 Y CB 0.013 38.522 38.460 0.081 0.000 0.975 97 Y HN -0.043 nan 8.280 nan 0.000 0.498 98 D N -0.605 119.953 120.400 0.264 0.000 2.097 98 D HA -0.151 4.490 4.640 0.002 0.000 0.197 98 D C 2.133 178.523 176.300 0.151 0.000 0.984 98 D CA 2.139 56.237 54.000 0.163 0.000 0.826 98 D CB -0.197 40.670 40.800 0.112 0.000 0.973 98 D HN 0.338 nan 8.370 nan 0.000 0.460 99 T N -2.210 112.440 114.554 0.160 0.000 2.995 99 T HA -0.112 4.239 4.350 0.002 0.000 0.269 99 T C 1.829 176.674 174.700 0.242 0.000 1.091 99 T CA 0.388 62.587 62.100 0.166 0.000 1.128 99 T CB -0.552 68.379 68.868 0.105 0.000 0.891 99 T HN 0.145 nan 8.240 nan 0.000 0.492 100 F N 2.496 122.502 119.950 0.093 0.000 2.512 100 F HA 0.434 4.962 4.527 0.001 0.000 0.296 100 F C 1.998 177.837 175.800 0.064 0.000 1.110 100 F CA 0.106 58.146 58.000 0.066 0.000 1.446 100 F CB -0.266 38.763 39.000 0.048 0.000 1.092 100 F HN 0.253 nan 8.300 nan 0.000 0.554 101 G N -0.316 108.488 108.800 0.008 0.000 3.284 101 G HA2 -0.025 3.936 3.960 0.002 0.000 0.236 101 G HA3 -0.025 3.936 3.960 0.002 0.000 0.236 101 G C 1.171 176.047 174.900 -0.039 0.000 1.158 101 G CA -0.193 44.855 45.100 -0.088 0.000 0.774 101 G HN 0.178 nan 8.290 nan 0.000 0.545 102 K N 0.095 120.510 120.400 0.025 0.000 2.387 102 K HA 0.368 4.689 4.320 0.002 0.000 0.198 102 K C 1.528 178.175 176.600 0.078 0.000 1.022 102 K CA 0.623 56.971 56.287 0.102 0.000 1.128 102 K CB 0.204 32.830 32.500 0.211 0.000 0.853 102 K HN 0.239 nan 8.250 nan 0.000 0.523 103 G N -1.369 107.389 108.800 -0.070 0.000 2.551 103 G HA2 0.049 4.010 3.960 0.002 0.000 0.186 103 G HA3 0.049 4.010 3.960 0.002 0.000 0.186 103 G C -0.015 174.712 174.900 -0.288 0.000 1.002 103 G CA -0.290 44.699 45.100 -0.185 0.000 0.723 103 G HN 0.799 nan 8.290 nan 0.000 0.481 104 A N -1.373 121.284 122.820 -0.271 0.000 2.919 104 A HA -0.076 4.245 4.320 0.002 0.000 0.280 104 A C 0.460 177.917 177.584 -0.212 0.000 1.379 104 A CA 1.062 52.911 52.037 -0.313 0.000 0.729 104 A CB -2.263 16.483 19.000 -0.424 0.000 1.084 104 A HN 1.355 nan 8.150 nan 0.000 0.420 105 W N 0.970 122.211 121.300 -0.098 0.000 3.392 105 W HA 0.355 5.016 4.660 0.002 0.000 0.277 105 W C 1.055 177.434 176.519 -0.233 0.000 1.323 105 W CA 1.309 58.565 57.345 -0.149 0.000 1.616 105 W CB -0.124 29.265 29.460 -0.118 0.000 1.056 105 W HN 1.157 nan 8.180 nan 0.000 0.745 106 T N 0.528 115.063 114.554 -0.032 0.000 0.618 106 T HA -0.249 4.102 4.350 0.002 0.000 0.766 106 T C -0.203 174.239 174.700 -0.430 0.000 0.991 106 T CA 0.117 62.114 62.100 -0.171 0.000 4.037 106 T CB -1.785 66.904 68.868 -0.298 0.000 2.281 106 T HN 0.886 nan 8.240 nan 0.000 0.395 107 F N 0.920 120.783 119.950 -0.144 0.000 3.100 107 F HA -0.296 4.232 4.527 0.001 0.000 0.283 107 F C 0.623 176.136 175.800 -0.478 0.000 0.900 107 F CA 1.174 58.811 58.000 -0.605 0.000 1.010 107 F CB -2.115 36.331 39.000 -0.923 0.000 1.029 107 F HN 1.141 nan 8.300 nan 0.000 0.637 108 E N -0.154 120.021 120.200 -0.042 0.000 2.160 108 E HA -0.282 4.069 4.350 0.002 0.000 0.180 108 E C 0.758 177.442 176.600 0.140 0.000 1.452 108 E CA 0.761 57.164 56.400 0.005 0.000 0.683 108 E CB -1.632 27.953 29.700 -0.192 0.000 1.072 108 E HN 0.839 nan 8.360 nan 0.000 0.332 109 L N -0.589 120.773 121.223 0.231 0.000 2.103 109 L HA -0.282 4.059 4.340 0.002 0.000 0.215 109 L C 2.703 179.718 176.870 0.240 0.000 1.080 109 L CA 2.293 57.374 54.840 0.401 0.000 0.764 109 L CB -0.738 41.484 42.059 0.271 0.000 0.890 109 L HN 0.253 nan 8.230 nan 0.000 0.435 110 R N -0.044 120.541 120.500 0.143 0.000 2.120 110 R HA -0.093 4.248 4.340 0.002 0.000 0.234 110 R C 2.195 178.547 176.300 0.085 0.000 1.123 110 R CA 0.973 57.156 56.100 0.137 0.000 0.975 110 R CB -0.461 29.928 30.300 0.147 0.000 0.866 110 R HN 0.190 nan 8.270 nan 0.000 0.446 111 V N 0.726 120.657 119.914 0.029 0.000 2.667 111 V HA -0.187 3.934 4.120 0.002 0.000 0.252 111 V C 1.333 177.460 176.094 0.056 0.000 1.065 111 V CA 1.711 64.004 62.300 -0.012 0.000 1.083 111 V CB -0.622 31.181 31.823 -0.033 0.000 0.692 111 V HN 0.403 nan 8.190 nan 0.000 0.468 112 N N 1.030 119.794 118.700 0.107 0.000 2.091 112 N HA -0.230 4.511 4.740 0.002 0.000 0.193 112 N C 1.892 177.449 175.510 0.078 0.000 1.021 112 N CA 1.665 54.787 53.050 0.120 0.000 0.862 112 N CB -0.368 38.192 38.487 0.123 0.000 1.018 112 N HN 0.519 nan 8.380 nan 0.000 0.429 113 A N 0.311 123.169 122.820 0.063 0.000 1.930 113 A HA -0.065 4.256 4.320 0.002 0.000 0.217 113 A C 2.337 179.911 177.584 -0.017 0.000 1.175 113 A CA 1.056 53.113 52.037 0.033 0.000 0.627 113 A CB -0.678 18.351 19.000 0.048 0.000 0.815 113 A HN 0.114 nan 8.150 nan 0.000 0.443 114 V N 0.053 119.936 119.914 -0.051 0.000 2.287 114 V HA -0.285 3.836 4.120 0.002 0.000 0.248 114 V C 3.052 179.137 176.094 -0.015 0.000 1.053 114 V CA 2.031 64.293 62.300 -0.064 0.000 1.027 114 V CB -1.405 30.392 31.823 -0.042 0.000 0.646 114 V HN 0.607 nan 8.190 nan 0.000 0.447 115 A N 0.149 122.974 122.820 0.008 0.000 1.877 115 A HA -0.138 4.182 4.320 0.002 0.000 0.216 115 A C 2.454 180.011 177.584 -0.044 0.000 1.186 115 A CA 2.225 54.256 52.037 -0.010 0.000 0.620 115 A CB -0.920 18.070 19.000 -0.017 0.000 0.822 115 A HN 0.604 nan 8.150 nan 0.000 0.443 116 A N -0.721 122.078 122.820 -0.035 0.000 1.940 116 A HA -0.078 4.243 4.320 0.002 0.000 0.219 116 A C 2.155 179.725 177.584 -0.023 0.000 1.176 116 A CA 1.823 53.843 52.037 -0.029 0.000 0.631 116 A CB -0.539 18.468 19.000 0.012 0.000 0.814 116 A HN 0.733 nan 8.150 nan 0.000 0.446 117 L N -0.407 120.804 121.223 -0.021 0.000 2.131 117 L HA -0.013 4.328 4.340 0.002 0.000 0.206 117 L C 2.241 179.097 176.870 -0.025 0.000 1.087 117 L CA 2.338 57.166 54.840 -0.020 0.000 0.767 117 L CB -0.390 41.656 42.059 -0.022 0.000 0.917 117 L HN 0.578 nan 8.230 nan 0.000 0.441 118 E N -0.305 119.878 120.200 -0.028 0.000 2.072 118 E HA -0.231 4.120 4.350 0.002 0.000 0.191 118 E C 2.121 178.700 176.600 -0.036 0.000 0.985 118 E CA 1.081 57.464 56.400 -0.027 0.000 0.801 118 E CB -0.171 29.517 29.700 -0.020 0.000 0.750 118 E HN 0.586 nan 8.360 nan 0.000 0.452 119 A N 1.585 124.376 122.820 -0.048 0.000 1.869 119 A HA -0.266 4.055 4.320 0.002 0.000 0.218 119 A C 2.478 180.029 177.584 -0.055 0.000 1.203 119 A CA 2.555 54.555 52.037 -0.062 0.000 0.638 119 A CB -1.227 17.727 19.000 -0.077 0.000 0.831 119 A HN 0.464 nan 8.150 nan 0.000 0.450 120 A N -0.583 122.213 122.820 -0.039 0.000 1.865 120 A HA -0.088 4.233 4.320 0.002 0.000 0.217 120 A C 2.217 179.785 177.584 -0.026 0.000 1.191 120 A CA 1.710 53.730 52.037 -0.029 0.000 0.623 120 A CB -0.799 18.190 19.000 -0.018 0.000 0.826 120 A HN 0.494 nan 8.150 nan 0.000 0.444 121 L N -0.699 120.508 121.223 -0.025 0.000 1.978 121 L HA -0.261 4.080 4.340 0.002 0.000 0.218 121 L C 2.641 179.497 176.870 -0.023 0.000 1.075 121 L CA 1.781 56.607 54.840 -0.024 0.000 0.767 121 L CB -0.637 41.408 42.059 -0.023 0.000 0.890 121 L HN 0.391 nan 8.230 nan 0.000 0.434 122 L N -0.687 120.519 121.223 -0.029 0.000 2.131 122 L HA -0.241 4.100 4.340 0.002 0.000 0.210 122 L C 2.312 179.159 176.870 -0.039 0.000 1.092 122 L CA 1.136 55.957 54.840 -0.032 0.000 0.759 122 L CB -0.604 41.429 42.059 -0.044 0.000 0.903 122 L HN 0.388 nan 8.230 nan 0.000 0.435 123 D N 0.285 120.655 120.400 -0.051 0.000 2.084 123 D HA -0.097 4.544 4.640 0.002 0.000 0.194 123 D C 1.303 177.603 176.300 0.000 0.000 0.990 123 D CA 0.839 54.807 54.000 -0.055 0.000 0.826 123 D CB -0.080 40.685 40.800 -0.059 0.000 0.971 123 D HN 0.043 nan 8.370 nan 0.000 0.453 127 Q N -0.333 119.523 119.800 0.093 0.000 2.170 127 Q HA 0.044 4.385 4.340 0.002 0.000 0.203 127 Q C 2.026 178.120 176.000 0.156 0.000 0.976 127 Q CA 1.574 57.473 55.803 0.160 0.000 0.858 127 Q CB -0.160 28.771 28.738 0.322 0.000 0.907 127 Q HN 0.442 nan 8.270 nan 0.000 0.433 128 F N 0.547 120.462 119.950 -0.058 0.000 2.128 128 F HA -0.067 4.461 4.527 0.001 0.000 0.295 128 F C 1.485 177.255 175.800 -0.050 0.000 1.100 128 F CA 1.119 59.060 58.000 -0.098 0.000 1.260 128 F CB -0.019 38.910 39.000 -0.119 0.000 1.009 128 F HN -0.044 nan 8.300 nan 0.000 0.476 129 L N -0.124 121.043 121.223 -0.094 0.000 2.610 129 L HA 0.157 4.498 4.340 0.002 0.000 0.232 129 L C 1.471 178.261 176.870 -0.133 0.000 1.149 129 L CA 0.666 55.391 54.840 -0.191 0.000 0.872 129 L CB -1.262 40.751 42.059 -0.077 0.000 0.992 129 L HN 0.429 nan 8.230 nan 0.000 0.447 130 G N 1.360 110.116 108.800 -0.074 0.000 2.246 130 G HA2 -0.230 3.731 3.960 0.002 0.000 0.273 130 G HA3 -0.230 3.731 3.960 0.002 0.000 0.273 130 G C 0.042 174.928 174.900 -0.022 0.000 1.055 130 G CA 0.411 45.488 45.100 -0.039 0.000 0.851 130 G HN 0.320 nan 8.290 nan 0.000 0.500 131 V N -4.182 115.726 119.914 -0.010 0.000 3.078 131 V HA 0.935 5.056 4.120 0.002 0.000 0.311 131 V C -2.258 173.848 176.094 0.020 0.000 1.138 131 V CA -2.749 59.552 62.300 0.003 0.000 1.007 131 V CB 2.278 34.098 31.823 -0.006 0.000 1.045 131 V HN 0.052 nan 8.190 nan 0.000 0.432 132 P HA 0.123 nan 4.420 nan 0.000 0.269 132 P C 1.086 178.422 177.300 0.059 0.000 1.217 132 P CA 0.122 63.296 63.100 0.122 0.000 0.783 132 P CB 0.838 32.674 31.700 0.225 0.000 0.898 133 V N 1.687 121.563 119.914 -0.062 0.000 2.407 133 V HA -0.262 3.859 4.120 0.002 0.000 0.248 133 V C 2.591 178.731 176.094 0.077 0.000 1.055 133 V CA 2.486 64.746 62.300 -0.068 0.000 1.049 133 V CB -1.835 29.846 31.823 -0.237 0.000 0.662 133 V HN 0.653 nan 8.190 nan 0.000 0.455 134 A N -0.230 122.754 122.820 0.273 0.000 2.104 134 A HA -0.312 4.009 4.320 0.002 0.000 0.223 134 A C 2.138 179.746 177.584 0.039 0.000 1.164 134 A CA 2.326 54.441 52.037 0.129 0.000 0.659 134 A CB -0.433 18.615 19.000 0.080 0.000 0.808 134 A HN 0.574 nan 8.150 nan 0.000 0.465 135 E N -1.052 119.171 120.200 0.038 0.000 2.400 135 E HA 0.197 4.548 4.350 0.002 0.000 0.195 135 E C 1.591 178.187 176.600 -0.007 0.000 1.012 135 E CA 0.157 56.561 56.400 0.006 0.000 0.875 135 E CB -0.081 29.623 29.700 0.007 0.000 0.859 135 E HN 0.623 nan 8.360 nan 0.000 0.498 136 L N -0.134 121.086 121.223 -0.005 0.000 2.418 136 L HA 0.150 4.491 4.340 0.002 0.000 0.218 136 L C 0.193 177.050 176.870 -0.022 0.000 1.125 136 L CA 0.228 55.059 54.840 -0.014 0.000 0.835 136 L CB 0.141 42.192 42.059 -0.014 0.000 0.953 136 L HN 0.013 nan 8.230 nan 0.000 0.454 137 L N -0.829 120.378 121.223 -0.027 0.000 2.309 137 L HA 0.520 4.861 4.340 0.002 0.000 0.282 137 L C 1.280 178.113 176.870 -0.062 0.000 1.036 137 L CA -0.336 54.478 54.840 -0.044 0.000 0.806 137 L CB 1.169 43.199 42.059 -0.048 0.000 1.220 137 L HN 0.175 nan 8.230 nan 0.000 0.429 138 G N 3.739 112.498 108.800 -0.070 0.000 2.685 138 G HA2 -0.309 3.652 3.960 0.002 0.000 0.329 138 G HA3 -0.309 3.652 3.960 0.002 0.000 0.329 138 G C -1.369 173.493 174.900 -0.065 0.000 1.271 138 G CA 0.435 45.486 45.100 -0.081 0.000 1.003 138 G HN 0.644 nan 8.290 nan 0.000 0.549 139 P HA 0.388 nan 4.420 nan 0.000 0.261 139 P C 0.858 178.131 177.300 -0.045 0.000 1.352 139 P CA 1.664 64.732 63.100 -0.054 0.000 0.891 139 P CB 0.026 31.692 31.700 -0.058 0.000 1.383 140 G N 0.746 109.519 108.800 -0.044 0.000 2.685 140 G HA2 -0.178 3.783 3.960 0.002 0.000 0.387 140 G HA3 -0.178 3.783 3.960 0.002 0.000 0.387 140 G C -1.045 173.833 174.900 -0.037 0.000 1.324 140 G CA -0.705 44.374 45.100 -0.034 0.000 0.878 140 G HN 0.501 nan 8.290 nan 0.000 0.527 141 K N 0.301 120.685 120.400 -0.026 0.000 2.350 141 K HA 0.435 4.756 4.320 0.002 0.000 0.279 141 K C 0.962 177.542 176.600 -0.034 0.000 1.027 141 K CA 0.003 56.272 56.287 -0.029 0.000 0.969 141 K CB 0.535 33.023 32.500 -0.019 0.000 0.954 141 K HN 0.437 nan 8.250 nan 0.000 0.474 142 Q N 2.922 122.697 119.800 -0.041 0.000 2.391 142 Q HA 0.088 4.429 4.340 0.002 0.000 0.243 142 Q C 0.027 176.011 176.000 -0.028 0.000 0.874 142 Q CA 0.706 56.487 55.803 -0.036 0.000 0.950 142 Q CB 0.745 29.457 28.738 -0.044 0.000 1.103 142 Q HN 0.741 nan 8.270 nan 0.000 0.544 143 R N -0.646 119.835 120.500 -0.032 0.000 2.734 143 R HA 0.416 4.757 4.340 0.002 0.000 0.271 143 R C -0.883 175.392 176.300 -0.041 0.000 1.021 143 R CA -0.559 55.524 56.100 -0.027 0.000 0.893 143 R CB 0.672 30.962 30.300 -0.015 0.000 1.244 143 R HN -0.295 nan 8.270 nan 0.000 0.464 144 D N 0.208 120.587 120.400 -0.036 0.000 2.389 144 D HA -0.002 4.639 4.640 0.002 0.000 0.206 144 D C -0.490 175.782 176.300 -0.045 0.000 1.055 144 D CA 0.492 54.463 54.000 -0.048 0.000 0.856 144 D CB 0.840 41.620 40.800 -0.034 0.000 0.957 144 D HN 0.611 nan 8.370 nan 0.000 0.509 145 E N 1.178 121.363 120.200 -0.025 0.000 2.218 145 E HA 0.462 4.813 4.350 0.002 0.000 0.263 145 E C -0.887 175.718 176.600 0.008 0.000 0.879 145 E CA -0.767 55.628 56.400 -0.009 0.000 0.762 145 E CB 2.606 32.305 29.700 -0.001 0.000 1.166 145 E HN -0.275 nan 8.360 nan 0.000 0.415 146 V N 2.476 122.404 119.914 0.024 0.000 2.398 146 V HA 0.254 4.375 4.120 0.002 0.000 0.286 146 V C 0.252 176.394 176.094 0.079 0.000 1.026 146 V CA -0.779 61.557 62.300 0.060 0.000 0.868 146 V CB 1.458 33.333 31.823 0.088 0.000 0.982 146 V HN 0.738 nan 8.190 nan 0.000 0.443 147 T N 5.244 119.841 114.554 0.071 0.000 2.834 147 T HA 0.442 4.793 4.350 0.002 0.000 0.298 147 T C 0.100 174.841 174.700 0.067 0.000 0.966 147 T CA -0.133 62.003 62.100 0.061 0.000 1.141 147 T CB 0.920 69.811 68.868 0.037 0.000 0.905 147 T HN 0.735 nan 8.240 nan 0.000 0.535 148 V N 1.830 121.790 119.914 0.078 0.000 3.113 148 V HA 0.902 5.023 4.120 0.002 0.000 0.316 148 V C -0.413 175.651 176.094 -0.050 0.000 1.125 148 V CA -1.416 60.910 62.300 0.043 0.000 1.026 148 V CB 1.318 33.228 31.823 0.146 0.000 1.080 148 V HN 0.741 nan 8.190 nan 0.000 0.444 149 L N 0.058 121.142 121.223 -0.232 0.000 2.299 149 L HA 1.071 5.412 4.340 0.002 0.000 0.268 149 L C 0.380 176.659 176.870 -0.984 0.000 1.012 149 L CA -0.464 54.073 54.840 -0.506 0.000 0.816 149 L CB 1.014 42.806 42.059 -0.445 0.000 1.355 149 L HN 0.933 nan 8.230 nan 0.000 0.457 150 G N -0.532 107.441 108.800 -1.379 0.000 2.468 150 G HA2 0.365 4.326 3.960 0.002 0.000 0.320 150 G HA3 0.365 4.326 3.960 0.002 0.000 0.320 150 G C -1.380 173.192 174.900 -0.547 0.000 1.137 150 G CA -0.208 43.962 45.100 -1.550 0.000 0.984 150 G HN 0.477 nan 8.290 nan 0.000 0.462 151 Y N 3.569 123.655 120.300 -0.355 0.000 2.640 151 Y HA 0.256 4.807 4.550 0.002 0.000 0.355 151 Y C 0.719 176.806 175.900 0.313 0.000 1.088 151 Y CA -0.695 57.392 58.100 -0.022 0.000 1.443 151 Y CB 0.134 38.622 38.460 0.047 0.000 1.224 151 Y HN 0.301 nan 8.280 nan 0.000 0.516 152 L N 5.503 126.971 121.223 0.408 0.000 2.350 152 L HA 0.398 4.739 4.340 0.002 0.000 0.275 152 L C -0.598 176.490 176.870 0.364 0.000 1.099 152 L CA -0.151 54.947 54.840 0.431 0.000 0.808 152 L CB 0.674 42.825 42.059 0.153 0.000 1.149 152 L HN 0.376 nan 8.230 nan 0.000 0.442 153 F N 0.201 120.328 119.950 0.295 0.000 2.603 153 F HA 0.429 4.957 4.527 0.002 0.000 0.317 153 F C -0.444 175.374 175.800 0.031 0.000 1.066 153 F CA -0.787 57.277 58.000 0.106 0.000 0.941 153 F CB 1.556 40.487 39.000 -0.115 0.000 1.291 153 F HN 0.167 nan 8.300 nan 0.000 0.472 154 Y N 1.372 121.804 120.300 0.220 0.000 2.377 154 Y HA 0.428 4.978 4.550 0.001 0.000 0.330 154 Y C -0.040 175.916 175.900 0.094 0.000 1.108 154 Y CA -0.554 57.647 58.100 0.169 0.000 1.308 154 Y CB 0.695 39.255 38.460 0.167 0.000 1.216 154 Y HN 0.093 nan 8.280 nan 0.000 0.518 155 V N 4.079 124.111 119.914 0.196 0.000 2.347 155 V HA 0.413 4.534 4.120 0.002 0.000 0.280 155 V C 0.719 176.843 176.094 0.050 0.000 1.021 155 V CA -1.046 61.275 62.300 0.036 0.000 0.847 155 V CB 0.874 32.694 31.823 -0.005 0.000 0.990 155 V HN 1.007 nan 8.190 nan 0.000 0.444 156 G N 2.645 111.455 108.800 0.017 0.000 2.720 156 G HA2 0.090 4.051 3.960 0.002 0.000 0.237 156 G HA3 0.090 4.051 3.960 0.002 0.000 0.237 156 G C -0.190 174.711 174.900 0.002 0.000 1.239 156 G CA -0.132 45.036 45.100 0.114 0.000 0.847 156 G HN 0.714 nan 8.290 nan 0.000 0.593 157 D N 0.162 120.596 120.400 0.057 0.000 2.325 157 D HA 0.081 4.722 4.640 0.002 0.000 0.251 157 D C 1.165 177.323 176.300 -0.237 0.000 1.196 157 D CA -0.610 53.344 54.000 -0.076 0.000 0.866 157 D CB 0.896 41.682 40.800 -0.022 0.000 1.101 157 D HN 0.357 nan 8.370 nan 0.000 0.476 158 D N 3.157 123.371 120.400 -0.309 0.000 2.312 158 D HA -0.137 4.504 4.640 0.002 0.000 0.211 158 D C 1.045 177.217 176.300 -0.214 0.000 0.964 158 D CA 0.343 54.101 54.000 -0.404 0.000 0.877 158 D CB 0.187 40.680 40.800 -0.511 0.000 0.924 158 D HN 0.197 nan 8.370 nan 0.000 0.515 159 K N 0.397 120.692 120.400 -0.174 0.000 2.504 159 K HA 0.189 4.510 4.320 0.002 0.000 0.195 159 K C 1.886 178.380 176.600 -0.177 0.000 1.036 159 K CA 0.086 56.289 56.287 -0.140 0.000 0.984 159 K CB -0.161 32.283 32.500 -0.094 0.000 0.788 159 K HN 0.294 nan 8.250 nan 0.000 0.488 160 I N 0.393 120.819 120.570 -0.239 0.000 2.876 160 I HA -0.097 4.074 4.170 0.002 0.000 0.264 160 I C 1.041 176.908 176.117 -0.417 0.000 1.204 160 I CA 0.326 61.457 61.300 -0.281 0.000 1.485 160 I CB -0.395 37.377 38.000 -0.380 0.000 1.103 160 I HN 0.125 nan 8.210 nan 0.000 0.446 161 T N -1.770 112.466 114.554 -0.531 0.000 2.862 161 T HA 0.162 4.513 4.350 0.002 0.000 0.276 161 T C 0.450 174.719 174.700 -0.719 0.000 0.974 161 T CA -0.532 60.943 62.100 -1.042 0.000 0.966 161 T CB 1.522 70.036 68.868 -0.591 0.000 1.072 161 T HN 0.178 nan 8.240 nan 0.000 0.538 162 D N -0.297 119.630 120.400 -0.787 0.000 2.402 162 D HA 0.188 4.829 4.640 0.002 0.000 0.216 162 D C 0.103 176.292 176.300 -0.186 0.000 1.128 162 D CA -0.449 53.364 54.000 -0.312 0.000 0.833 162 D CB -0.448 40.254 40.800 -0.164 0.000 0.971 162 D HN 0.257 nan 8.370 nan 0.000 0.503 163 L N 1.883 122.981 121.223 -0.208 0.000 2.439 163 L HA 0.266 4.607 4.340 0.002 0.000 0.269 163 L C -1.858 174.895 176.870 -0.194 0.000 1.179 163 L CA -1.561 53.164 54.840 -0.192 0.000 0.828 163 L CB 0.176 42.045 42.059 -0.315 0.000 1.106 163 L HN -0.073 nan 8.230 nan 0.000 0.467 164 P HA 0.080 nan 4.420 nan 0.000 0.231 164 P C -1.097 176.045 177.300 -0.263 0.000 1.811 164 P CA -0.253 62.760 63.100 -0.146 0.000 1.051 164 P CB -0.475 31.209 31.700 -0.027 0.000 1.951 165 Y N 0.588 120.807 120.300 -0.135 0.000 2.442 165 Y HA 0.064 4.615 4.550 0.002 0.000 0.330 165 Y C 1.710 177.574 175.900 -0.061 0.000 1.129 165 Y CA 0.013 58.033 58.100 -0.132 0.000 1.365 165 Y CB 0.625 39.013 38.460 -0.120 0.000 1.233 165 Y HN 0.306 nan 8.280 nan 0.000 0.529 166 Q N 3.181 123.057 119.800 0.127 0.000 2.333 166 Q HA -0.045 4.296 4.340 0.002 0.000 0.299 166 Q C -0.645 175.393 176.000 0.063 0.000 1.067 166 Q CA -0.330 55.526 55.803 0.087 0.000 0.943 166 Q CB 0.626 29.407 28.738 0.071 0.000 1.233 166 Q HN 0.559 nan 8.270 nan 0.000 0.401 167 Q N 3.141 122.957 119.800 0.028 0.000 2.180 167 Q HA 0.457 4.798 4.340 0.002 0.000 0.241 167 Q C -2.250 173.752 176.000 0.003 0.000 0.970 167 Q CA -2.122 53.690 55.803 0.015 0.000 0.919 167 Q CB 0.605 29.349 28.738 0.010 0.000 1.222 167 Q HN 0.584 nan 8.270 nan 0.000 0.482 168 P HA 0.051 nan 4.420 nan 0.000 0.271 168 P C -0.702 176.602 177.300 0.007 0.000 1.226 168 P CA -0.055 63.042 63.100 -0.004 0.000 0.765 168 P CB 0.363 32.058 31.700 -0.008 0.000 0.835 169 V N 4.374 124.300 119.914 0.020 0.000 2.439 169 V HA 0.182 4.303 4.120 0.002 0.000 0.271 169 V C 1.099 177.218 176.094 0.042 0.000 1.040 169 V CA 0.152 62.466 62.300 0.024 0.000 1.002 169 V CB 0.140 31.973 31.823 0.016 0.000 1.000 169 V HN 0.683 nan 8.190 nan 0.000 0.477 170 T N 1.377 115.947 114.554 0.026 0.000 2.948 170 T HA 0.648 4.999 4.350 0.002 0.000 0.285 170 T C 1.014 175.731 174.700 0.028 0.000 1.019 170 T CA 0.121 62.238 62.100 0.028 0.000 1.013 170 T CB 1.658 70.535 68.868 0.016 0.000 1.117 170 T HN 1.633 nan 8.240 nan 0.000 0.533 171 G N 0.891 109.709 108.800 0.029 0.000 2.168 171 G HA2 -0.222 3.739 3.960 0.002 0.000 0.257 171 G HA3 -0.222 3.739 3.960 0.002 0.000 0.257 171 G C 0.075 174.998 174.900 0.039 0.000 0.997 171 G CA 0.865 45.981 45.100 0.026 0.000 0.708 171 G HN 0.896 nan 8.290 nan 0.000 0.520 172 K N -1.147 119.294 120.400 0.068 0.000 2.092 172 K HA 0.654 4.975 4.320 0.002 0.000 0.256 172 K C 0.544 177.255 176.600 0.185 0.000 1.041 172 K CA -0.817 55.536 56.287 0.111 0.000 1.070 172 K CB 0.094 32.646 32.500 0.087 0.000 1.707 172 K HN 0.297 nan 8.250 nan 0.000 0.750 173 H N 0.705 119.917 119.070 0.237 0.000 2.871 173 H HA -0.019 4.538 4.556 0.002 0.000 0.355 173 H C 0.901 176.356 175.328 0.212 0.000 1.092 173 H CA 0.911 57.098 56.048 0.231 0.000 1.420 173 H CB 0.891 30.819 29.762 0.277 0.000 1.400 173 H HN 0.558 nan 8.280 nan 0.000 0.604 174 E N 4.522 124.491 120.200 -0.383 0.000 2.153 174 E HA -0.207 4.144 4.350 0.002 0.000 0.194 174 E C 1.705 178.343 176.600 0.064 0.000 0.988 174 E CA 0.892 57.210 56.400 -0.137 0.000 0.811 174 E CB -0.183 29.398 29.700 -0.197 0.000 0.746 174 E HN 0.868 nan 8.360 nan 0.000 0.466 175 W N 0.498 121.799 121.300 0.003 0.000 2.321 175 W HA -0.289 4.372 4.660 0.002 0.000 0.306 175 W C 1.041 177.449 176.519 -0.186 0.000 1.217 175 W CA 1.238 58.530 57.345 -0.088 0.000 1.257 175 W CB -0.370 28.971 29.460 -0.200 0.000 1.145 175 W HN 0.156 nan 8.180 nan 0.000 0.509 176 Y N 0.554 120.834 120.300 -0.035 0.000 2.509 176 Y HA -0.171 4.380 4.550 0.002 0.000 0.293 176 Y C 2.219 178.026 175.900 -0.156 0.000 1.133 176 Y CA 1.475 59.457 58.100 -0.196 0.000 1.283 176 Y CB -0.624 37.818 38.460 -0.030 0.000 1.001 176 Y HN -0.010 nan 8.280 nan 0.000 0.555 177 D N -0.010 120.405 120.400 0.025 0.000 2.269 177 D HA -0.103 4.538 4.640 0.002 0.000 0.220 177 D C 1.910 178.182 176.300 -0.048 0.000 0.962 177 D CA 0.711 54.713 54.000 0.003 0.000 0.884 177 D CB -0.121 40.694 40.800 0.025 0.000 1.023 177 D HN 0.203 nan 8.370 nan 0.000 0.484 178 I N 0.960 121.495 120.570 -0.059 0.000 2.286 178 I HA -0.079 4.092 4.170 0.002 0.000 0.245 178 I C 2.243 178.298 176.117 -0.104 0.000 1.104 178 I CA 0.933 62.211 61.300 -0.038 0.000 1.397 178 I CB -0.271 37.755 38.000 0.044 0.000 1.072 178 I HN 0.026 nan 8.210 nan 0.000 0.417 179 R N 0.359 120.647 120.500 -0.354 0.000 2.355 179 R HA -0.066 4.275 4.340 0.002 0.000 0.219 179 R C 0.823 177.058 176.300 -0.108 0.000 1.107 179 R CA 0.946 56.762 56.100 -0.473 0.000 1.021 179 R CB -0.348 28.977 30.300 -1.625 0.000 0.852 179 R HN 0.183 nan 8.270 nan 0.000 0.475 180 R N 0.848 121.283 120.500 -0.109 0.000 2.652 180 R HA 0.301 4.641 4.340 0.002 0.000 0.372 180 R C -0.492 175.777 176.300 -0.052 0.000 1.104 180 R CA -0.012 56.057 56.100 -0.052 0.000 1.072 180 R CB 0.645 30.923 30.300 -0.037 0.000 1.367 180 R HN 0.205 nan 8.270 nan 0.000 0.577 181 K N 0.738 121.116 120.400 -0.036 0.000 2.352 181 K HA 0.325 4.646 4.320 0.002 0.000 0.240 181 K C -0.175 176.416 176.600 -0.015 0.000 1.017 181 K CA -0.914 55.355 56.287 -0.030 0.000 0.851 181 K CB 2.244 34.736 32.500 -0.012 0.000 1.261 181 K HN -0.187 nan 8.250 nan 0.000 0.451 182 K N 0.836 121.230 120.400 -0.011 0.000 2.550 182 K HA 0.087 4.408 4.320 0.002 0.000 0.280 182 K C -0.874 175.765 176.600 0.064 0.000 0.987 182 K CA 0.352 56.654 56.287 0.025 0.000 1.048 182 K CB 0.326 32.846 32.500 0.032 0.000 0.879 182 K HN 0.670 nan 8.250 nan 0.000 0.491 186 T N 0.161 114.737 114.554 0.037 0.000 2.652 186 T HA -0.253 4.098 4.350 0.002 0.000 0.267 186 T C 1.704 176.384 174.700 -0.034 0.000 1.039 186 T CA 2.523 64.629 62.100 0.009 0.000 1.153 186 T CB -0.369 68.505 68.868 0.009 0.000 0.863 186 T HN 0.566 nan 8.240 nan 0.000 0.428 187 Q N 1.701 121.482 119.800 -0.031 0.000 2.142 187 Q HA -0.240 4.101 4.340 0.002 0.000 0.213 187 Q C 2.185 178.161 176.000 -0.041 0.000 1.004 187 Q CA 2.522 58.295 55.803 -0.049 0.000 0.883 187 Q CB -0.891 27.833 28.738 -0.023 0.000 0.939 187 Q HN 0.537 nan 8.270 nan 0.000 0.413 188 A N -0.874 121.942 122.820 -0.006 0.000 1.972 188 A HA -0.094 4.227 4.320 0.002 0.000 0.219 188 A C 2.254 179.842 177.584 0.008 0.000 1.169 188 A CA 1.568 53.615 52.037 0.016 0.000 0.635 188 A CB -0.534 18.496 19.000 0.049 0.000 0.810 188 A HN 0.303 nan 8.150 nan 0.000 0.446 189 V N -0.233 119.657 119.914 -0.041 0.000 2.548 189 V HA -0.189 3.932 4.120 0.002 0.000 0.249 189 V C 2.297 178.353 176.094 -0.064 0.000 1.055 189 V CA 1.662 63.916 62.300 -0.076 0.000 1.065 189 V CB -0.652 31.041 31.823 -0.217 0.000 0.681 189 V HN 0.540 nan 8.190 nan 0.000 0.462 190 I N 0.192 120.713 120.570 -0.082 0.000 2.163 190 I HA -0.224 3.947 4.170 0.002 0.000 0.240 190 I C 2.446 178.561 176.117 -0.003 0.000 1.081 190 I CA 1.618 62.874 61.300 -0.073 0.000 1.353 190 I CB -0.597 37.225 38.000 -0.297 0.000 1.054 190 I HN 0.280 nan 8.210 nan 0.000 0.407 191 E N 0.620 120.815 120.200 -0.008 0.000 2.169 191 E HA -0.269 4.082 4.350 0.002 0.000 0.202 191 E C 2.224 178.876 176.600 0.086 0.000 1.016 191 E CA 1.476 57.900 56.400 0.041 0.000 0.817 191 E CB -0.354 29.368 29.700 0.036 0.000 0.736 191 E HN 0.502 nan 8.360 nan 0.000 0.462 192 L N 0.129 121.409 121.223 0.095 0.000 2.049 192 L HA -0.072 4.269 4.340 0.002 0.000 0.203 192 L C 2.629 179.535 176.870 0.060 0.000 1.074 192 L CA 0.874 55.826 54.840 0.187 0.000 0.749 192 L CB -0.464 41.746 42.059 0.253 0.000 0.907 192 L HN 0.099 nan 8.230 nan 0.000 0.439 193 A N 0.280 123.034 122.820 -0.110 0.000 1.940 193 A HA -0.202 4.119 4.320 0.002 0.000 0.219 193 A C 2.536 179.881 177.584 -0.400 0.000 1.176 193 A CA 1.783 53.542 52.037 -0.463 0.000 0.631 193 A CB -0.739 17.646 19.000 -1.025 0.000 0.814 193 A HN 0.409 nan 8.150 nan 0.000 0.446 194 A N -0.170 122.587 122.820 -0.105 0.000 1.873 194 A HA 0.075 4.396 4.320 0.002 0.000 0.218 194 A C 2.497 180.112 177.584 0.052 0.000 1.193 194 A CA 2.466 54.545 52.037 0.071 0.000 0.629 194 A CB -1.004 18.101 19.000 0.174 0.000 0.826 194 A HN 1.120 nan 8.150 nan 0.000 0.447 195 A N -0.345 122.519 122.820 0.075 0.000 1.975 195 A HA 0.078 4.399 4.320 0.002 0.000 0.215 195 A C 2.409 179.984 177.584 -0.014 0.000 1.170 195 A CA 1.754 53.870 52.037 0.132 0.000 0.656 195 A CB -0.714 18.435 19.000 0.248 0.000 0.821 195 A HN 0.857 nan 8.150 nan 0.000 0.449 196 S N 0.069 115.661 115.700 -0.180 0.000 2.406 196 S HA -0.114 4.357 4.470 0.002 0.000 0.228 196 S C 1.920 176.483 174.600 -0.063 0.000 1.020 196 S CA 1.229 59.228 58.200 -0.334 0.000 0.965 196 S CB -0.268 62.649 63.200 -0.472 0.000 0.798 196 S HN 0.538 nan 8.310 nan 0.000 0.488 197 K N 1.564 122.032 120.400 0.114 0.000 2.026 197 K HA -0.215 4.105 4.320 0.002 0.000 0.208 197 K C 1.911 178.430 176.600 -0.134 0.000 1.048 197 K CA 1.982 58.286 56.287 0.030 0.000 0.929 197 K CB -0.595 32.011 32.500 0.177 0.000 0.713 197 K HN 0.430 nan 8.250 nan 0.000 0.439 198 D N 0.053 120.415 120.400 -0.065 0.000 2.106 198 D HA -0.194 4.447 4.640 0.002 0.000 0.191 198 D C 2.163 178.330 176.300 -0.221 0.000 0.997 198 D CA 1.228 55.199 54.000 -0.048 0.000 0.834 198 D CB 0.119 40.980 40.800 0.101 0.000 0.956 198 D HN 0.001 nan 8.370 nan 0.000 0.448 199 R N -1.023 119.205 120.500 -0.454 0.000 2.090 199 R HA -0.064 4.277 4.340 0.002 0.000 0.228 199 R C 1.548 177.311 176.300 -0.896 0.000 1.110 199 R CA 1.360 56.911 56.100 -0.916 0.000 0.973 199 R CB -0.403 29.032 30.300 -1.442 0.000 0.869 199 R HN 0.444 nan 8.270 nan 0.000 0.440 200 Y N -2.688 117.228 120.300 -0.641 0.000 2.535 200 Y HA 0.266 4.817 4.550 0.002 0.000 0.264 200 Y C 1.507 176.955 175.900 -0.753 0.000 1.087 200 Y CA 0.380 58.002 58.100 -0.796 0.000 1.285 200 Y CB 0.731 38.396 38.460 -1.326 0.000 1.200 200 Y HN 0.255 nan 8.280 nan 0.000 0.514 201 G N -0.265 108.215 108.800 -0.533 0.000 2.179 201 G HA2 -0.257 3.704 3.960 0.002 0.000 0.220 201 G HA3 -0.257 3.704 3.960 0.002 0.000 0.220 201 G C -0.162 174.578 174.900 -0.268 0.000 0.990 201 G CA -0.575 44.334 45.100 -0.317 0.000 0.646 201 G HN 0.068 nan 8.290 nan 0.000 0.517 202 F N 1.051 120.865 119.950 -0.226 0.000 2.460 202 F HA 0.205 4.733 4.527 0.002 0.000 0.413 202 F C 1.548 177.091 175.800 -0.429 0.000 0.967 202 F CA 1.173 58.882 58.000 -0.485 0.000 1.122 202 F CB 0.391 38.781 39.000 -1.018 0.000 0.927 202 F HN 0.096 nan 8.300 nan 0.000 0.527 203 K N 1.014 121.347 120.400 -0.111 0.000 2.374 203 K HA 0.095 4.416 4.320 0.002 0.000 0.196 203 K C -0.525 176.002 176.600 -0.121 0.000 1.023 203 K CA 0.310 56.562 56.287 -0.057 0.000 1.103 203 K CB 0.257 32.748 32.500 -0.014 0.000 0.848 203 K HN 0.496 nan 8.250 nan 0.000 0.528 204 D N -0.880 119.317 120.400 -0.338 0.000 2.671 204 D HA 0.297 4.938 4.640 0.002 0.000 0.232 204 D C -0.829 174.999 176.300 -0.786 0.000 1.114 204 D CA -0.390 53.395 54.000 -0.359 0.000 0.858 204 D CB 1.550 42.201 40.800 -0.249 0.000 1.544 204 D HN -0.179 nan 8.370 nan 0.000 0.471 205 F N 0.382 120.184 119.950 -0.247 0.000 2.591 205 F HA 0.369 4.897 4.527 0.001 0.000 0.309 205 F C 0.074 175.683 175.800 -0.319 0.000 1.098 205 F CA -0.887 56.925 58.000 -0.314 0.000 0.937 205 F CB 2.591 41.443 39.000 -0.248 0.000 1.250 205 F HN -0.040 nan 8.300 nan 0.000 0.447 206 K N 3.212 123.499 120.400 -0.187 0.000 2.507 206 K HA 0.612 4.933 4.320 0.002 0.000 0.252 206 K C -1.936 174.571 176.600 -0.155 0.000 0.943 206 K CA -0.800 55.320 56.287 -0.279 0.000 0.808 206 K CB 1.814 33.968 32.500 -0.578 0.000 1.142 206 K HN 0.672 nan 8.250 nan 0.000 0.426 207 L N 3.940 125.108 121.223 -0.091 0.000 2.290 207 L HA 0.353 4.694 4.340 0.002 0.000 0.284 207 L C -0.512 176.322 176.870 -0.060 0.000 1.078 207 L CA -0.157 54.651 54.840 -0.053 0.000 0.815 207 L CB 0.786 42.837 42.059 -0.014 0.000 1.162 207 L HN 0.508 nan 8.230 nan 0.000 0.435 208 K N 3.985 124.269 120.400 -0.194 0.000 2.349 208 K HA 0.498 4.819 4.320 0.002 0.000 0.289 208 K C 0.141 176.733 176.600 -0.013 0.000 1.064 208 K CA 0.318 56.447 56.287 -0.262 0.000 0.947 208 K CB 0.480 32.406 32.500 -0.957 0.000 1.007 208 K HN 0.756 nan 8.250 nan 0.000 0.478 209 G N 1.756 110.553 108.800 -0.006 0.000 2.543 209 G HA2 0.460 4.420 3.960 0.002 0.000 0.267 209 G HA3 0.460 4.420 3.960 0.002 0.000 0.267 209 G C 0.363 175.247 174.900 -0.027 0.000 1.406 209 G CA -0.528 44.590 45.100 0.031 0.000 1.048 209 G HN 1.122 nan 8.290 nan 0.000 0.548 210 G N -2.735 106.038 108.800 -0.046 0.000 2.147 210 G HA2 -0.182 3.779 3.960 0.002 0.000 0.244 210 G HA3 -0.182 3.779 3.960 0.002 0.000 0.244 210 G C 0.688 175.565 174.900 -0.039 0.000 1.005 210 G CA 0.705 45.784 45.100 -0.034 0.000 0.713 210 G HN 1.074 nan 8.290 nan 0.000 0.515 211 V N -1.539 118.300 119.914 -0.125 0.000 2.806 211 V HA 0.502 4.623 4.120 0.002 0.000 0.239 211 V C 1.133 176.883 176.094 -0.574 0.000 1.113 211 V CA 1.277 63.343 62.300 -0.390 0.000 1.137 211 V CB -0.136 31.328 31.823 -0.598 0.000 0.865 211 V HN 0.230 nan 8.190 nan 0.000 0.482 212 F N -0.381 119.473 119.950 -0.159 0.000 2.631 212 F HA 0.577 5.105 4.527 0.001 0.000 0.350 212 F C 0.380 176.199 175.800 0.031 0.000 1.080 212 F CA -1.409 56.539 58.000 -0.086 0.000 1.026 212 F CB 0.405 39.315 39.000 -0.151 0.000 1.347 212 F HN -0.171 nan 8.300 nan 0.000 0.501 213 E N 0.360 120.721 120.200 0.269 0.000 2.558 213 E HA 0.131 4.481 4.350 0.002 0.000 0.255 213 E C 1.232 177.935 176.600 0.171 0.000 0.968 213 E CA 0.782 57.279 56.400 0.162 0.000 0.939 213 E CB 0.247 29.998 29.700 0.086 0.000 0.921 213 E HN 0.737 nan 8.360 nan 0.000 0.477 214 G N 2.971 111.857 108.800 0.143 0.000 2.606 214 G HA2 -0.440 3.521 3.960 0.002 0.000 0.221 214 G HA3 -0.440 3.521 3.960 0.002 0.000 0.221 214 G C 1.606 176.523 174.900 0.029 0.000 1.152 214 G CA 1.544 46.695 45.100 0.086 0.000 0.765 214 G HN 0.619 nan 8.290 nan 0.000 0.595 215 S N 0.561 116.221 115.700 -0.066 0.000 2.370 215 S HA -0.105 4.366 4.470 0.002 0.000 0.226 215 S C 2.152 176.774 174.600 0.036 0.000 1.033 215 S CA 1.836 60.016 58.200 -0.034 0.000 1.011 215 S CB -0.265 62.902 63.200 -0.055 0.000 0.852 215 S HN 0.322 nan 8.310 nan 0.000 0.457 216 K N 1.531 121.963 120.400 0.054 0.000 2.063 216 K HA -0.030 4.291 4.320 0.002 0.000 0.208 216 K C 2.240 178.923 176.600 0.138 0.000 1.048 216 K CA 1.884 58.197 56.287 0.045 0.000 0.928 216 K CB -0.345 32.135 32.500 -0.032 0.000 0.713 216 K HN 0.646 nan 8.250 nan 0.000 0.442 217 E N -0.188 120.153 120.200 0.234 0.000 2.274 217 E HA -0.090 4.261 4.350 0.002 0.000 0.194 217 E C 1.652 178.411 176.600 0.266 0.000 0.996 217 E CA 0.455 57.055 56.400 0.334 0.000 0.840 217 E CB 0.043 29.987 29.700 0.406 0.000 0.772 217 E HN 0.166 nan 8.360 nan 0.000 0.491 218 I N 1.782 122.478 120.570 0.210 0.000 2.233 218 I HA -0.197 3.974 4.170 0.002 0.000 0.243 218 I C 1.632 177.813 176.117 0.106 0.000 1.093 218 I CA 1.243 62.637 61.300 0.156 0.000 1.380 218 I CB -0.950 37.105 38.000 0.093 0.000 1.067 218 I HN 0.037 nan 8.210 nan 0.000 0.413 219 D N 0.770 121.219 120.400 0.082 0.000 2.133 219 D HA -0.169 4.472 4.640 0.002 0.000 0.195 219 D C 2.179 178.518 176.300 0.065 0.000 0.997 219 D CA 1.718 55.752 54.000 0.057 0.000 0.840 219 D CB -0.448 40.374 40.800 0.037 0.000 0.947 219 D HN 0.236 nan 8.370 nan 0.000 0.452 220 T N 0.292 114.901 114.554 0.091 0.000 2.652 220 T HA -0.115 4.236 4.350 0.002 0.000 0.267 220 T C 2.185 176.922 174.700 0.062 0.000 1.039 220 T CA 0.942 63.087 62.100 0.076 0.000 1.153 220 T CB -0.461 68.479 68.868 0.120 0.000 0.863 220 T HN -0.023 nan 8.240 nan 0.000 0.428 221 V N 0.984 120.950 119.914 0.086 0.000 2.594 221 V HA -0.115 4.006 4.120 0.002 0.000 0.253 221 V C 2.263 178.396 176.094 0.065 0.000 1.069 221 V CA 1.221 63.564 62.300 0.073 0.000 1.082 221 V CB -0.573 31.306 31.823 0.094 0.000 0.680 221 V HN 0.462 nan 8.190 nan 0.000 0.469 222 I N -0.487 120.122 120.570 0.064 0.000 2.202 222 I HA -0.164 4.007 4.170 0.002 0.000 0.242 222 I C 2.555 178.702 176.117 0.051 0.000 1.091 222 I CA 1.337 62.667 61.300 0.051 0.000 1.368 222 I CB -0.294 37.731 38.000 0.042 0.000 1.058 222 I HN 0.281 nan 8.210 nan 0.000 0.410 223 E N 0.521 120.757 120.200 0.060 0.000 2.204 223 E HA -0.155 4.196 4.350 0.002 0.000 0.194 223 E C 2.313 178.983 176.600 0.116 0.000 0.989 223 E CA 0.990 57.449 56.400 0.098 0.000 0.824 223 E CB -0.143 29.601 29.700 0.074 0.000 0.756 223 E HN 0.521 nan 8.360 nan 0.000 0.477 224 L N 0.665 121.936 121.223 0.078 0.000 2.056 224 L HA -0.147 4.194 4.340 0.002 0.000 0.207 224 L C 2.585 179.550 176.870 0.157 0.000 1.078 224 L CA 0.949 55.866 54.840 0.128 0.000 0.749 224 L CB -0.369 41.734 42.059 0.074 0.000 0.901 224 L HN -0.037 nan 8.230 nan 0.000 0.433 225 K N 0.771 121.228 120.400 0.096 0.000 2.025 225 K HA -0.136 4.185 4.320 0.002 0.000 0.207 225 K C 2.058 178.673 176.600 0.025 0.000 1.049 225 K CA 1.352 57.687 56.287 0.079 0.000 0.933 225 K CB -0.112 32.420 32.500 0.054 0.000 0.714 225 K HN 0.200 nan 8.250 nan 0.000 0.438 226 K N -0.446 119.951 120.400 -0.005 0.000 2.034 226 K HA -0.209 4.112 4.320 0.002 0.000 0.214 226 K C 2.207 178.669 176.600 -0.231 0.000 1.051 226 K CA 1.989 58.220 56.287 -0.093 0.000 0.931 226 K CB -0.296 32.155 32.500 -0.082 0.000 0.715 226 K HN 0.275 nan 8.250 nan 0.000 0.446 227 H N -1.658 117.208 119.070 -0.340 0.000 2.428 227 H HA 0.013 4.570 4.556 0.002 0.000 0.296 227 H C -0.066 174.698 175.328 -0.939 0.000 1.062 227 H CA 1.024 56.628 56.048 -0.740 0.000 1.350 227 H CB 0.224 29.327 29.762 -1.099 0.000 1.403 227 H HN 0.031 nan 8.280 nan 0.000 0.533 228 F N 0.491 120.479 119.950 0.063 0.000 2.660 228 F HA 0.265 4.793 4.527 0.001 0.000 0.352 228 F C -1.863 173.970 175.800 0.055 0.000 1.257 228 F CA -2.022 56.009 58.000 0.052 0.000 1.200 228 F CB 1.643 40.664 39.000 0.034 0.000 1.473 228 F HN -0.007 nan 8.300 nan 0.000 0.561 229 P HA -0.091 nan 4.420 nan 0.000 0.220 229 P C 0.644 178.003 177.300 0.099 0.000 1.152 229 P CA 1.268 64.418 63.100 0.084 0.000 0.812 229 P CB 0.527 32.247 31.700 0.032 0.000 0.792 230 D N -0.242 120.230 120.400 0.121 0.000 2.340 230 D HA 0.134 4.775 4.640 0.002 0.000 0.220 230 D C 0.755 177.126 176.300 0.120 0.000 1.039 230 D CA 0.180 54.240 54.000 0.101 0.000 0.866 230 D CB 0.018 40.870 40.800 0.085 0.000 0.913 230 D HN 0.104 nan 8.370 nan 0.000 0.523 231 A N 0.906 123.835 122.820 0.181 0.000 2.362 231 A HA 0.331 4.652 4.320 0.002 0.000 0.276 231 A C 0.323 177.992 177.584 0.141 0.000 1.153 231 A CA -0.342 51.819 52.037 0.206 0.000 0.813 231 A CB 0.259 19.494 19.000 0.391 0.000 1.081 231 A HN -0.038 nan 8.150 nan 0.000 0.507 232 R N 2.174 122.716 120.500 0.069 0.000 2.309 232 R HA 0.278 4.619 4.340 0.002 0.000 0.331 232 R C -0.922 175.362 176.300 -0.026 0.000 1.116 232 R CA 0.136 56.242 56.100 0.009 0.000 0.970 232 R CB -0.031 30.256 30.300 -0.023 0.000 1.024 232 R HN 0.651 nan 8.270 nan 0.000 0.472 233 I N 2.018 122.578 120.570 -0.016 0.000 2.440 233 I HA 0.232 4.403 4.170 0.002 0.000 0.294 233 I C 0.717 176.719 176.117 -0.192 0.000 0.995 233 I CA 0.226 61.499 61.300 -0.045 0.000 1.306 233 I CB 1.823 39.842 38.000 0.033 0.000 1.407 233 I HN 0.610 nan 8.210 nan 0.000 0.501 234 T N 3.640 118.030 114.554 -0.274 0.000 2.841 234 T HA 0.805 5.156 4.350 0.002 0.000 0.296 234 T C -1.217 173.355 174.700 -0.213 0.000 1.166 234 T CA -0.840 61.004 62.100 -0.426 0.000 1.007 234 T CB 1.661 69.897 68.868 -1.054 0.000 1.253 234 T HN 0.401 nan 8.240 nan 0.000 0.511 235 L N 1.064 122.207 121.223 -0.133 0.000 2.464 235 L HA 0.776 5.117 4.340 0.002 0.000 0.266 235 L C -1.995 174.844 176.870 -0.052 0.000 0.965 235 L CA -0.313 54.495 54.840 -0.053 0.000 0.833 235 L CB 2.223 44.294 42.059 0.020 0.000 1.296 235 L HN 0.910 nan 8.230 nan 0.000 0.405 236 D N 5.939 126.303 120.400 -0.060 0.000 2.408 236 D HA 0.496 5.137 4.640 0.002 0.000 0.261 236 D C -2.218 173.996 176.300 -0.143 0.000 1.190 236 D CA -1.768 52.194 54.000 -0.064 0.000 0.910 236 D CB 2.020 42.857 40.800 0.061 0.000 1.097 236 D HN 0.370 nan 8.370 nan 0.000 0.522 237 P HA 0.137 nan 4.420 nan 0.000 0.255 237 P C -0.497 176.609 177.300 -0.323 0.000 1.248 237 P CA 0.154 62.980 63.100 -0.456 0.000 0.807 237 P CB 0.107 31.116 31.700 -1.153 0.000 1.150 238 N N -1.080 117.492 118.700 -0.215 0.000 2.818 238 N HA -0.143 4.598 4.740 0.002 0.000 0.250 238 N C 0.744 176.192 175.510 -0.103 0.000 1.108 238 N CA 0.664 53.658 53.050 -0.093 0.000 0.745 238 N CB -1.692 36.794 38.487 -0.002 0.000 1.104 238 N HN 0.321 nan 8.380 nan 0.000 0.557 239 G N -0.907 107.778 108.800 -0.191 0.000 2.143 239 G HA2 -0.384 3.577 3.960 0.002 0.000 0.248 239 G HA3 -0.384 3.577 3.960 0.002 0.000 0.248 239 G C 1.193 176.039 174.900 -0.090 0.000 0.991 239 G CA 0.643 45.667 45.100 -0.127 0.000 0.689 239 G HN 1.173 nan 8.290 nan 0.000 0.522 240 C N -2.148 117.069 119.300 -0.138 0.000 2.618 240 C HA 0.520 4.981 4.460 0.002 0.000 0.264 240 C C 1.187 176.265 174.990 0.146 0.000 1.334 240 C CA -1.222 57.778 59.018 -0.030 0.000 1.731 240 C CB -0.981 26.744 27.740 -0.025 0.000 1.852 240 C HN 0.384 nan 8.230 nan 0.000 0.566 241 W N 3.169 124.450 121.300 -0.033 0.000 2.316 241 W HA 0.531 5.192 4.660 0.001 0.000 0.321 241 W C 0.863 177.365 176.519 -0.029 0.000 1.203 241 W CA -0.844 56.485 57.345 -0.027 0.000 1.214 241 W CB 0.396 29.841 29.460 -0.024 0.000 1.169 241 W HN 0.400 nan 8.180 nan 0.000 0.561 242 S N 1.717 117.537 115.700 0.200 0.000 2.624 242 S HA 0.157 4.628 4.470 0.002 0.000 0.263 242 S C 0.870 175.549 174.600 0.132 0.000 1.287 242 S CA -0.606 57.663 58.200 0.115 0.000 0.990 242 S CB 0.973 64.209 63.200 0.060 0.000 0.950 242 S HN 0.422 nan 8.310 nan 0.000 0.561 243 L N 0.873 122.157 121.223 0.103 0.000 1.970 243 L HA -0.068 4.273 4.340 0.002 0.000 0.212 243 L C 1.941 178.887 176.870 0.126 0.000 1.071 243 L CA 2.137 57.055 54.840 0.129 0.000 0.751 243 L CB -1.292 40.813 42.059 0.077 0.000 0.889 243 L HN 0.784 nan 8.230 nan 0.000 0.432 244 D N -0.593 119.845 120.400 0.063 0.000 2.149 244 D HA -0.241 4.400 4.640 0.002 0.000 0.198 244 D C 2.058 178.367 176.300 0.015 0.000 0.990 244 D CA 1.517 55.536 54.000 0.033 0.000 0.839 244 D CB 0.007 40.812 40.800 0.009 0.000 0.948 244 D HN 0.630 nan 8.370 nan 0.000 0.460 245 E N 0.422 120.624 120.200 0.004 0.000 2.122 245 E HA -0.049 4.302 4.350 0.002 0.000 0.190 245 E C 1.986 178.496 176.600 -0.150 0.000 0.977 245 E CA 0.614 56.962 56.400 -0.088 0.000 0.820 245 E CB 0.112 29.750 29.700 -0.104 0.000 0.770 245 E HN 0.103 nan 8.360 nan 0.000 0.462 246 A N 1.442 124.283 122.820 0.034 0.000 1.933 246 A HA -0.144 4.177 4.320 0.002 0.000 0.218 246 A C 2.162 179.902 177.584 0.261 0.000 1.175 246 A CA 1.171 53.328 52.037 0.201 0.000 0.628 246 A CB -0.553 18.709 19.000 0.436 0.000 0.814 246 A HN 0.322 nan 8.150 nan 0.000 0.444 247 I N -1.104 119.597 120.570 0.218 0.000 2.202 247 I HA -0.232 3.939 4.170 0.002 0.000 0.242 247 I C 2.735 178.867 176.117 0.025 0.000 1.091 247 I CA 1.204 62.580 61.300 0.127 0.000 1.368 247 I CB -0.331 37.707 38.000 0.063 0.000 1.058 247 I HN 0.341 nan 8.210 nan 0.000 0.410 248 Q N 0.665 120.455 119.800 -0.017 0.000 2.234 248 Q HA -0.172 4.169 4.340 0.002 0.000 0.206 248 Q C 2.187 178.142 176.000 -0.075 0.000 0.980 248 Q CA 1.491 57.263 55.803 -0.052 0.000 0.869 248 Q CB -0.006 28.690 28.738 -0.070 0.000 0.912 248 Q HN 0.564 nan 8.270 nan 0.000 0.436 249 L N -1.589 119.568 121.223 -0.111 0.000 2.168 249 L HA -0.059 4.282 4.340 0.002 0.000 0.203 249 L C 1.894 178.756 176.870 -0.015 0.000 1.078 249 L CA 0.375 55.120 54.840 -0.158 0.000 0.780 249 L CB 0.024 41.797 42.059 -0.476 0.000 0.939 249 L HN 0.084 nan 8.230 nan 0.000 0.451 250 C N -0.105 119.253 119.300 0.096 0.000 2.454 250 C HA 0.061 4.522 4.460 0.002 0.000 0.321 250 C C 2.204 177.235 174.990 0.068 0.000 1.299 250 C CA -0.557 58.562 59.018 0.168 0.000 1.683 250 C CB -1.336 26.629 27.740 0.375 0.000 1.772 250 C HN 0.352 nan 8.230 nan 0.000 0.596 251 K N 1.878 122.291 120.400 0.023 0.000 1.969 251 K HA -0.106 4.215 4.320 0.002 0.000 0.223 251 K C 1.459 178.055 176.600 -0.006 0.000 1.048 251 K CA 1.840 58.122 56.287 -0.008 0.000 0.983 251 K CB -0.297 32.193 32.500 -0.016 0.000 0.738 251 K HN 0.468 nan 8.250 nan 0.000 0.446 252 G N 0.265 109.066 108.800 0.002 0.000 4.464 252 G HA2 0.345 4.306 3.960 0.002 0.000 0.297 252 G HA3 0.345 4.306 3.960 0.002 0.000 0.297 252 G C -0.079 174.832 174.900 0.017 0.000 1.342 252 G CA -0.349 44.753 45.100 0.004 0.000 1.335 252 G HN 0.213 nan 8.290 nan 0.000 0.609 253 L N -0.191 121.050 121.223 0.030 0.000 3.267 253 L HA 0.214 4.555 4.340 0.002 0.000 0.289 253 L C 1.520 178.419 176.870 0.049 0.000 1.260 253 L CA -0.348 54.520 54.840 0.046 0.000 1.034 253 L CB 0.270 42.373 42.059 0.073 0.000 1.413 253 L HN 0.220 nan 8.230 nan 0.000 0.594 254 N N 0.871 119.592 118.700 0.034 0.000 2.272 254 N HA -0.172 4.569 4.740 0.002 0.000 0.185 254 N C 0.592 176.123 175.510 0.035 0.000 1.014 254 N CA 1.460 54.530 53.050 0.034 0.000 0.870 254 N CB 0.298 38.797 38.487 0.020 0.000 0.975 254 N HN 0.350 nan 8.380 nan 0.000 0.433 255 D N -0.820 119.598 120.400 0.030 0.000 2.402 255 D HA 0.140 4.781 4.640 0.002 0.000 0.216 255 D C 1.260 177.578 176.300 0.030 0.000 1.128 255 D CA 0.068 54.084 54.000 0.027 0.000 0.833 255 D CB 0.812 41.624 40.800 0.019 0.000 0.971 255 D HN -0.008 nan 8.370 nan 0.000 0.503 256 V N -0.531 119.405 119.914 0.036 0.000 3.137 256 V HA 0.232 4.353 4.120 0.002 0.000 0.236 256 V C 0.757 176.872 176.094 0.035 0.000 1.260 256 V CA 0.087 62.411 62.300 0.039 0.000 1.244 256 V CB 0.978 32.828 31.823 0.045 0.000 1.016 256 V HN 0.002 nan 8.190 nan 0.000 0.477 257 L N 1.352 122.601 121.223 0.043 0.000 2.272 257 L HA 0.279 4.620 4.340 0.002 0.000 0.284 257 L C 1.519 178.402 176.870 0.021 0.000 1.045 257 L CA -0.025 54.832 54.840 0.028 0.000 0.842 257 L CB 1.449 43.556 42.059 0.079 0.000 1.224 257 L HN 0.204 nan 8.230 nan 0.000 0.430 258 T N 2.429 116.960 114.554 -0.038 0.000 2.653 258 T HA -0.190 4.161 4.350 0.002 0.000 0.268 258 T C 0.036 174.788 174.700 0.087 0.000 1.035 258 T CA 1.915 64.006 62.100 -0.016 0.000 1.154 258 T CB -0.226 68.586 68.868 -0.093 0.000 0.862 258 T HN 0.607 nan 8.240 nan 0.000 0.441 259 Y N -1.616 118.712 120.300 0.047 0.000 2.670 259 Y HA 0.718 5.269 4.550 0.002 0.000 0.334 259 Y C -1.276 174.666 175.900 0.070 0.000 1.185 259 Y CA -2.088 56.049 58.100 0.061 0.000 1.053 259 Y CB 1.101 39.580 38.460 0.032 0.000 1.298 259 Y HN -0.032 nan 8.280 nan 0.000 0.459 260 A N 1.445 124.512 122.820 0.412 0.000 2.331 260 A HA 0.574 4.895 4.320 0.002 0.000 0.320 260 A C -1.207 176.509 177.584 0.220 0.000 1.138 260 A CA -0.702 51.495 52.037 0.268 0.000 0.790 260 A CB 1.407 20.549 19.000 0.238 0.000 1.206 260 A HN 0.771 nan 8.150 nan 0.000 0.470 261 E N 2.331 122.612 120.200 0.136 0.000 2.158 261 E HA 0.315 4.665 4.350 0.002 0.000 0.271 261 E C -0.950 175.608 176.600 -0.071 0.000 0.911 261 E CA -0.555 55.877 56.400 0.055 0.000 0.767 261 E CB 0.568 30.345 29.700 0.130 0.000 1.120 261 E HN 0.663 nan 8.360 nan 0.000 0.405 262 D N 4.929 125.276 120.400 -0.089 0.000 2.704 262 D HA -0.160 4.481 4.640 0.002 0.000 0.232 262 D C -1.717 174.447 176.300 -0.226 0.000 1.183 262 D CA 0.389 54.318 54.000 -0.118 0.000 0.647 262 D CB -0.440 40.325 40.800 -0.059 0.000 1.013 262 D HN 0.503 nan 8.370 nan 0.000 0.415 263 P HA -0.096 nan 4.420 nan 0.000 0.219 263 P C 0.647 177.798 177.300 -0.247 0.000 1.150 263 P CA 0.973 63.817 63.100 -0.427 0.000 0.814 263 P CB 0.157 31.551 31.700 -0.511 0.000 0.787 264 C N -1.875 117.325 119.300 -0.167 0.000 2.931 264 C HA 0.713 5.174 4.460 0.002 0.000 0.370 264 C C -0.228 174.744 174.990 -0.030 0.000 1.071 264 C CA -1.359 57.635 59.018 -0.041 0.000 1.266 264 C CB -0.206 27.562 27.740 0.047 0.000 1.691 264 C HN 0.184 nan 8.230 nan 0.000 0.511 265 I N 2.144 122.708 120.570 -0.010 0.000 3.842 265 I HA 0.767 4.938 4.170 0.002 0.000 0.273 265 I C 1.245 177.376 176.117 0.024 0.000 1.348 265 I CA 0.231 61.533 61.300 0.004 0.000 0.948 265 I CB 1.154 39.148 38.000 -0.009 0.000 1.534 265 I HN 1.084 nan 8.210 nan 0.000 0.656 266 G N 1.357 110.172 108.800 0.025 0.000 2.630 266 G HA2 0.365 4.326 3.960 0.002 0.000 0.236 266 G HA3 0.365 4.326 3.960 0.002 0.000 0.236 266 G C -1.167 173.762 174.900 0.048 0.000 1.248 266 G CA -0.025 45.103 45.100 0.048 0.000 0.844 266 G HN 0.803 nan 8.290 nan 0.000 0.588 267 E N -0.919 119.338 120.200 0.094 0.000 2.389 267 E HA 0.189 4.540 4.350 0.002 0.000 0.281 267 E C -0.371 176.328 176.600 0.165 0.000 1.072 267 E CA -0.966 55.488 56.400 0.090 0.000 0.845 267 E CB 0.340 30.084 29.700 0.073 0.000 1.239 267 E HN 0.422 nan 8.360 nan 0.000 0.434 268 N N 0.603 119.362 118.700 0.099 0.000 2.708 268 N HA -0.238 4.503 4.740 0.002 0.000 0.251 268 N C 0.801 176.285 175.510 -0.043 0.000 1.017 268 N CA 1.474 54.576 53.050 0.085 0.000 0.742 268 N CB -1.146 37.454 38.487 0.187 0.000 0.943 268 N HN 1.103 nan 8.380 nan 0.000 0.539 269 G N -2.691 106.058 108.800 -0.084 0.000 2.162 269 G HA2 -0.370 3.591 3.960 0.002 0.000 0.260 269 G HA3 -0.370 3.591 3.960 0.002 0.000 0.260 269 G C -0.230 174.482 174.900 -0.314 0.000 0.976 269 G CA 0.494 45.469 45.100 -0.209 0.000 0.655 269 G HN 0.526 nan 8.290 nan 0.000 0.533 270 Y N 1.562 121.856 120.300 -0.010 0.000 2.361 270 Y HA 0.590 5.141 4.550 0.001 0.000 0.332 270 Y C 1.183 177.080 175.900 -0.005 0.000 1.101 270 Y CA -0.311 57.787 58.100 -0.004 0.000 1.137 270 Y CB 1.521 39.987 38.460 0.010 0.000 1.207 270 Y HN 0.333 nan 8.280 nan 0.000 0.463 271 S N 0.427 116.210 115.700 0.139 0.000 2.641 271 S HA 0.273 4.744 4.470 0.002 0.000 0.261 271 S C 1.454 176.112 174.600 0.097 0.000 1.257 271 S CA -0.305 57.944 58.200 0.082 0.000 0.983 271 S CB 0.722 63.955 63.200 0.055 0.000 0.990 271 S HN 0.932 nan 8.310 nan 0.000 0.572 272 G N 0.441 109.284 108.800 0.073 0.000 2.421 272 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 272 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 272 G C 1.510 176.461 174.900 0.085 0.000 1.171 272 G CA 0.467 45.608 45.100 0.069 0.000 0.775 272 G HN 0.750 nan 8.290 nan 0.000 0.543 273 R N 0.456 121.018 120.500 0.102 0.000 2.127 273 R HA -0.037 4.304 4.340 0.002 0.000 0.238 273 R C 2.527 178.894 176.300 0.110 0.000 1.134 273 R CA 1.486 57.655 56.100 0.115 0.000 0.975 273 R CB -0.204 30.182 30.300 0.144 0.000 0.865 273 R HN 0.498 nan 8.270 nan 0.000 0.447 274 E N 0.151 120.418 120.200 0.111 0.000 2.046 274 E HA -0.071 4.280 4.350 0.002 0.000 0.190 274 E C 0.830 177.474 176.600 0.073 0.000 0.982 274 E CA 0.332 56.800 56.400 0.112 0.000 0.800 274 E CB 0.103 29.912 29.700 0.181 0.000 0.756 274 E HN 0.083 nan 8.360 nan 0.000 0.449 278 E N -0.619 119.627 120.200 0.077 0.000 2.152 278 E HA -0.053 4.297 4.350 0.002 0.000 0.192 278 E C 1.550 178.200 176.600 0.082 0.000 0.983 278 E CA 1.343 57.769 56.400 0.042 0.000 0.818 278 E CB -0.152 29.539 29.700 -0.016 0.000 0.758 278 E HN 0.664 nan 8.360 nan 0.000 0.467 279 F N 1.624 121.584 119.950 0.016 0.000 2.084 279 F HA -0.158 4.370 4.527 0.002 0.000 0.296 279 F C 2.454 178.279 175.800 0.042 0.000 1.111 279 F CA 1.467 59.490 58.000 0.038 0.000 1.224 279 F CB 0.055 39.094 39.000 0.064 0.000 0.991 279 F HN -0.211 nan 8.300 nan 0.000 0.471 280 R N 0.143 120.709 120.500 0.110 0.000 2.082 280 R HA -0.214 4.127 4.340 0.002 0.000 0.234 280 R C 2.523 178.777 176.300 -0.077 0.000 1.136 280 R CA 1.976 58.087 56.100 0.018 0.000 0.935 280 R CB -0.446 29.927 30.300 0.121 0.000 0.842 280 R HN 0.204 nan 8.270 nan 0.000 0.430 281 R N 0.110 120.593 120.500 -0.028 0.000 2.193 281 R HA -0.064 4.277 4.340 0.002 0.000 0.229 281 R C 1.782 178.040 176.300 -0.071 0.000 1.110 281 R CA 1.341 57.420 56.100 -0.035 0.000 0.988 281 R CB 0.124 30.420 30.300 -0.008 0.000 0.871 281 R HN 0.190 nan 8.270 nan 0.000 0.458 282 R N -1.606 118.824 120.500 -0.116 0.000 2.312 282 R HA 0.066 4.407 4.340 0.002 0.000 0.205 282 R C 0.990 177.175 176.300 -0.193 0.000 0.904 282 R CA 1.241 57.264 56.100 -0.128 0.000 1.052 282 R CB 0.792 31.033 30.300 -0.098 0.000 1.014 282 R HN 0.306 nan 8.270 nan 0.000 0.503 283 T N -5.351 109.026 114.554 -0.295 0.000 2.969 283 T HA 0.218 4.569 4.350 0.002 0.000 0.258 283 T C 1.479 176.065 174.700 -0.191 0.000 0.962 283 T CA 0.464 62.383 62.100 -0.301 0.000 0.903 283 T CB 1.101 69.648 68.868 -0.535 0.000 1.177 283 T HN 0.220 nan 8.240 nan 0.000 0.511 284 G N 2.303 111.013 108.800 -0.151 0.000 2.302 284 G HA2 -0.255 3.705 3.960 0.002 0.000 0.263 284 G HA3 -0.255 3.705 3.960 0.002 0.000 0.263 284 G C 0.244 175.128 174.900 -0.027 0.000 0.995 284 G CA 0.254 45.315 45.100 -0.065 0.000 0.622 284 G HN 0.609 nan 8.290 nan 0.000 0.538 285 I N 3.035 123.575 120.570 -0.050 0.000 2.741 285 I HA 0.130 4.301 4.170 0.002 0.000 0.288 285 I C -1.510 174.691 176.117 0.141 0.000 1.192 285 I CA -1.244 60.091 61.300 0.058 0.000 1.426 285 I CB 0.003 38.061 38.000 0.097 0.000 1.367 285 I HN 0.027 nan 8.210 nan 0.000 0.563 286 P HA 0.243 nan 4.420 nan 0.000 0.276 286 P C -0.588 176.850 177.300 0.231 0.000 1.244 286 P CA -0.295 62.907 63.100 0.171 0.000 0.801 286 P CB 0.686 32.471 31.700 0.142 0.000 1.006 287 T N -1.608 113.042 114.554 0.161 0.000 2.824 287 T HA 0.791 5.142 4.350 0.002 0.000 0.282 287 T C -0.508 174.165 174.700 -0.045 0.000 0.993 287 T CA -0.855 61.321 62.100 0.127 0.000 0.967 287 T CB 1.380 70.341 68.868 0.156 0.000 0.960 287 T HN 0.423 nan 8.240 nan 0.000 0.441 288 A N 2.133 124.858 122.820 -0.160 0.000 2.320 288 A HA 0.912 5.233 4.320 0.002 0.000 0.334 288 A C 0.119 177.614 177.584 -0.149 0.000 1.147 288 A CA -0.870 50.967 52.037 -0.332 0.000 0.820 288 A CB 1.680 20.166 19.000 -0.857 0.000 1.218 288 A HN 1.040 nan 8.150 nan 0.000 0.482 289 T N 0.925 115.399 114.554 -0.132 0.000 2.982 289 T HA 0.494 4.845 4.350 0.002 0.000 0.321 289 T C -1.150 173.533 174.700 -0.028 0.000 1.229 289 T CA -0.786 61.285 62.100 -0.048 0.000 1.044 289 T CB 0.740 69.606 68.868 -0.003 0.000 1.184 289 T HN 1.015 nan 8.240 nan 0.000 0.477 293 A N 2.027 124.947 122.820 0.167 0.000 2.646 293 A HA 0.671 4.991 4.320 0.002 0.000 0.312 293 A C 0.600 178.339 177.584 0.259 0.000 1.245 293 A CA 0.347 52.505 52.037 0.201 0.000 0.755 293 A CB 0.027 19.134 19.000 0.179 0.000 1.132 293 A HN 0.434 nan 8.150 nan 0.000 0.458 294 T N -1.736 112.896 114.554 0.129 0.000 3.001 294 T HA 0.218 4.569 4.350 0.002 0.000 0.251 294 T C 0.441 174.842 174.700 -0.499 0.000 1.040 294 T CA 0.631 62.692 62.100 -0.065 0.000 0.985 294 T CB -0.454 68.189 68.868 -0.374 0.000 1.011 294 T HN 0.730 nan 8.240 nan 0.000 0.509 295 N N -1.763 116.728 118.700 -0.347 0.000 2.853 295 N HA 0.386 5.127 4.740 0.002 0.000 0.258 295 N C -0.259 175.206 175.510 -0.076 0.000 1.444 295 N CA -1.212 51.453 53.050 -0.642 0.000 0.837 295 N CB 0.081 38.428 38.487 -0.232 0.000 1.489 295 N HN 0.014 nan 8.380 nan 0.000 0.529 296 W N -0.204 121.160 121.300 0.106 0.000 2.358 296 W HA 0.081 4.742 4.660 0.001 0.000 0.303 296 W C 2.482 179.096 176.519 0.157 0.000 1.208 296 W CA 0.897 58.409 57.345 0.279 0.000 1.274 296 W CB -0.012 29.581 29.460 0.222 0.000 1.138 296 W HN 0.560 nan 8.180 nan 0.000 0.515 297 R N 1.029 121.743 120.500 0.357 0.000 2.080 297 R HA -0.128 4.213 4.340 0.002 0.000 0.236 297 R C 0.820 177.158 176.300 0.063 0.000 1.137 297 R CA 1.320 57.524 56.100 0.174 0.000 0.943 297 R CB -0.426 29.986 30.300 0.185 0.000 0.846 297 R HN 0.181 nan 8.270 nan 0.000 0.431 301 H N 1.729 120.898 119.070 0.164 0.000 2.321 301 H HA 0.041 4.598 4.556 0.001 0.000 0.300 301 H C 2.406 177.813 175.328 0.132 0.000 1.087 301 H CA 2.126 58.254 56.048 0.133 0.000 1.319 301 H CB -0.875 28.955 29.762 0.113 0.000 1.379 301 H HN 0.665 nan 8.280 nan 0.000 0.501 302 A N 1.238 124.208 122.820 0.250 0.000 2.024 302 A HA -0.054 4.267 4.320 0.002 0.000 0.220 302 A C 1.694 179.381 177.584 0.171 0.000 1.164 302 A CA 0.692 52.843 52.037 0.190 0.000 0.643 302 A CB -0.597 18.502 19.000 0.165 0.000 0.806 302 A HN 0.207 nan 8.150 nan 0.000 0.451 306 Q N 1.243 121.107 119.800 0.107 0.000 2.454 306 Q HA -0.180 4.161 4.340 0.002 0.000 0.341 306 Q C 0.947 177.005 176.000 0.097 0.000 1.437 306 Q CA 1.003 56.863 55.803 0.096 0.000 0.935 306 Q CB -1.387 27.395 28.738 0.074 0.000 1.164 306 Q HN 0.710 nan 8.270 nan 0.000 0.373 307 S N -2.640 113.125 115.700 0.108 0.000 2.524 307 S HA 0.350 4.821 4.470 0.002 0.000 0.215 307 S C 0.752 175.414 174.600 0.105 0.000 0.986 307 S CA 0.395 58.661 58.200 0.111 0.000 0.911 307 S CB 0.712 63.981 63.200 0.115 0.000 0.805 307 S HN 0.280 nan 8.310 nan 0.000 0.501 308 V N -0.426 119.542 119.914 0.090 0.000 2.925 308 V HA 0.561 4.681 4.120 0.002 0.000 0.311 308 V C -0.471 175.656 176.094 0.055 0.000 1.104 308 V CA -0.893 61.445 62.300 0.062 0.000 0.954 308 V CB 2.003 33.847 31.823 0.036 0.000 1.022 308 V HN 0.038 nan 8.190 nan 0.000 0.427 309 D N 1.577 121.994 120.400 0.030 0.000 2.379 309 D HA 0.276 4.917 4.640 0.002 0.000 0.218 309 D C 0.283 176.569 176.300 -0.022 0.000 1.006 309 D CA 1.106 55.121 54.000 0.025 0.000 0.893 309 D CB 1.411 42.234 40.800 0.039 0.000 1.019 309 D HN 0.539 nan 8.370 nan 0.000 0.503 310 I N 2.351 122.862 120.570 -0.099 0.000 2.563 310 I HA 0.224 4.394 4.170 0.002 0.000 0.276 310 I C -2.782 173.203 176.117 -0.219 0.000 1.074 310 I CA -1.982 59.205 61.300 -0.188 0.000 1.124 310 I CB 2.231 40.016 38.000 -0.358 0.000 1.225 310 I HN -0.374 nan 8.210 nan 0.000 0.482 311 P HA 0.256 nan 4.420 nan 0.000 0.276 311 P C -0.783 176.306 177.300 -0.353 0.000 1.235 311 P CA -0.066 62.919 63.100 -0.191 0.000 0.772 311 P CB 0.663 32.275 31.700 -0.148 0.000 0.871 312 L N 2.463 123.491 121.223 -0.325 0.000 2.265 312 L HA 0.625 4.966 4.340 0.002 0.000 0.289 312 L C 0.555 177.194 176.870 -0.385 0.000 1.033 312 L CA -0.741 53.834 54.840 -0.442 0.000 0.814 312 L CB 1.250 43.154 42.059 -0.259 0.000 1.203 312 L HN 0.324 nan 8.230 nan 0.000 0.423 313 A N 2.052 124.490 122.820 -0.637 0.000 3.056 313 A HA 0.208 4.529 4.320 0.002 0.000 0.328 313 A C -0.163 177.297 177.584 -0.207 0.000 1.233 313 A CA -0.547 51.123 52.037 -0.612 0.000 0.965 313 A CB -0.203 18.312 19.000 -0.808 0.000 1.123 313 A HN 0.710 nan 8.150 nan 0.000 0.502 314 D N 3.158 123.523 120.400 -0.059 0.000 2.502 314 D HA 0.014 4.655 4.640 0.002 0.000 0.249 314 D C -0.963 175.357 176.300 0.034 0.000 1.188 314 D CA -1.319 52.626 54.000 -0.090 0.000 0.890 314 D CB 0.980 41.576 40.800 -0.340 0.000 1.140 314 D HN 0.264 nan 8.370 nan 0.000 0.505 315 P HA -0.182 nan 4.420 nan 0.000 0.221 315 P C 0.705 178.033 177.300 0.046 0.000 1.145 315 P CA 1.192 64.379 63.100 0.145 0.000 0.795 315 P CB 0.086 31.857 31.700 0.119 0.000 0.775 316 H N -0.297 118.694 119.070 -0.131 0.000 2.352 316 H HA -0.094 4.462 4.556 0.001 0.000 0.299 316 H C 1.309 176.597 175.328 -0.066 0.000 1.097 316 H CA 1.708 57.656 56.048 -0.166 0.000 1.311 316 H CB -1.015 28.564 29.762 -0.304 0.000 1.377 316 H HN 0.228 nan 8.280 nan 0.000 0.504 317 F N -3.664 116.391 119.950 0.175 0.000 2.727 317 F HA 0.182 4.710 4.527 0.001 0.000 0.302 317 F C 0.869 176.640 175.800 -0.049 0.000 1.097 317 F CA -0.583 57.418 58.000 0.001 0.000 1.330 317 F CB -0.437 38.496 39.000 -0.111 0.000 1.084 317 F HN 0.102 nan 8.300 nan 0.000 0.578 318 W N 0.867 122.234 121.300 0.112 0.000 2.868 318 W HA 0.242 4.903 4.660 0.001 0.000 0.320 318 W C 0.294 176.867 176.519 0.091 0.000 1.076 318 W CA 0.910 58.310 57.345 0.091 0.000 1.576 318 W CB 0.264 29.743 29.460 0.032 0.000 1.030 318 W HN 0.005 nan 8.180 nan 0.000 0.558 319 T N -1.846 112.862 114.554 0.256 0.000 0.542 319 T HA -0.280 4.071 4.350 0.002 0.000 0.774 319 T C 0.268 175.053 174.700 0.142 0.000 0.992 319 T CA 0.150 62.341 62.100 0.151 0.000 4.076 319 T CB -0.836 68.101 68.868 0.114 0.000 2.303 319 T HN -0.030 nan 8.240 nan 0.000 0.398 320 L N 2.133 123.395 121.223 0.064 0.000 2.187 320 L HA 0.017 4.358 4.340 0.002 0.000 0.213 320 L C 3.039 179.934 176.870 0.041 0.000 1.100 320 L CA 2.536 57.404 54.840 0.047 0.000 0.765 320 L CB -0.868 41.194 42.059 0.004 0.000 0.904 320 L HN 0.990 nan 8.230 nan 0.000 0.437 321 T N -1.541 113.042 114.554 0.047 0.000 3.054 321 T HA 0.055 4.405 4.350 0.002 0.000 0.259 321 T C 1.715 176.469 174.700 0.089 0.000 1.092 321 T CA 0.918 63.039 62.100 0.035 0.000 1.121 321 T CB -0.059 68.818 68.868 0.014 0.000 0.912 321 T HN 0.485 nan 8.240 nan 0.000 0.489 322 G N 0.322 109.228 108.800 0.176 0.000 2.441 322 G HA2 0.174 4.135 3.960 0.002 0.000 0.212 322 G HA3 0.174 4.135 3.960 0.002 0.000 0.212 322 G C 1.806 176.836 174.900 0.217 0.000 1.164 322 G CA 0.693 46.001 45.100 0.346 0.000 0.811 322 G HN 0.500 nan 8.290 nan 0.000 0.535 323 A N 1.104 124.007 122.820 0.138 0.000 1.972 323 A HA 0.010 4.331 4.320 0.002 0.000 0.219 323 A C 2.644 180.150 177.584 -0.132 0.000 1.169 323 A CA 2.268 54.319 52.037 0.025 0.000 0.635 323 A CB -0.497 18.619 19.000 0.194 0.000 0.810 323 A HN 0.301 nan 8.150 nan 0.000 0.446 324 S N -0.483 115.128 115.700 -0.148 0.000 2.383 324 S HA -0.110 4.361 4.470 0.002 0.000 0.227 324 S C 2.017 176.480 174.600 -0.228 0.000 1.026 324 S CA 1.083 59.114 58.200 -0.282 0.000 0.981 324 S CB -0.279 62.819 63.200 -0.169 0.000 0.818 324 S HN 0.594 nan 8.310 nan 0.000 0.472 325 R N 0.552 121.022 120.500 -0.051 0.000 2.148 325 R HA 0.015 4.356 4.340 0.002 0.000 0.227 325 R C 2.098 178.441 176.300 0.072 0.000 1.103 325 R CA 0.830 56.960 56.100 0.051 0.000 0.983 325 R CB -0.451 29.977 30.300 0.214 0.000 0.874 325 R HN 0.280 nan 8.270 nan 0.000 0.451 326 V N 0.800 120.674 119.914 -0.068 0.000 2.323 326 V HA -0.191 3.930 4.120 0.002 0.000 0.244 326 V C 2.468 178.442 176.094 -0.201 0.000 1.041 326 V CA 1.877 64.032 62.300 -0.241 0.000 1.025 326 V CB -0.662 30.796 31.823 -0.607 0.000 0.656 326 V HN 0.342 nan 8.190 nan 0.000 0.451 327 A N -0.793 121.715 122.820 -0.520 0.000 1.940 327 A HA -0.319 4.002 4.320 0.002 0.000 0.219 327 A C 2.176 179.545 177.584 -0.358 0.000 1.176 327 A CA 2.155 53.708 52.037 -0.806 0.000 0.631 327 A CB -0.491 17.592 19.000 -1.528 0.000 0.814 327 A HN 0.642 nan 8.150 nan 0.000 0.446 328 Q N -1.386 118.247 119.800 -0.278 0.000 2.079 328 Q HA -0.083 4.258 4.340 0.002 0.000 0.200 328 Q C 2.088 177.987 176.000 -0.169 0.000 0.974 328 Q CA 1.332 57.025 55.803 -0.183 0.000 0.840 328 Q CB -0.229 28.421 28.738 -0.147 0.000 0.898 328 Q HN 0.587 nan 8.270 nan 0.000 0.430 329 L N -0.038 121.066 121.223 -0.200 0.000 2.056 329 L HA -0.179 4.162 4.340 0.002 0.000 0.207 329 L C 2.217 178.948 176.870 -0.231 0.000 1.078 329 L CA 1.366 55.995 54.840 -0.351 0.000 0.749 329 L CB -0.414 41.436 42.059 -0.348 0.000 0.901 329 L HN 0.312 nan 8.230 nan 0.000 0.433 330 C N -0.423 118.827 119.300 -0.084 0.000 2.388 330 C HA -0.230 4.231 4.460 0.002 0.000 0.277 330 C C 2.670 177.705 174.990 0.075 0.000 1.210 330 C CA 1.555 60.597 59.018 0.040 0.000 1.743 330 C CB -1.404 26.395 27.740 0.099 0.000 2.047 330 C HN 0.757 nan 8.230 nan 0.000 0.458 331 N N 0.567 119.284 118.700 0.029 0.000 2.188 331 N HA -0.129 4.611 4.740 0.002 0.000 0.184 331 N C 1.542 177.102 175.510 0.083 0.000 1.018 331 N CA 1.500 54.578 53.050 0.047 0.000 0.858 331 N CB -0.293 38.195 38.487 0.002 0.000 0.989 331 N HN 0.565 nan 8.380 nan 0.000 0.426 332 E N -1.515 118.724 120.200 0.064 0.000 2.153 332 E HA -0.152 4.199 4.350 0.002 0.000 0.194 332 E C 0.394 177.252 176.600 0.430 0.000 0.988 332 E CA 0.924 57.422 56.400 0.163 0.000 0.811 332 E CB -0.066 29.668 29.700 0.056 0.000 0.746 332 E HN 0.563 nan 8.360 nan 0.000 0.466 333 W N -0.691 120.628 121.300 0.031 0.000 3.132 333 W HA 0.363 5.025 4.660 0.004 0.000 0.364 333 W C 1.108 177.648 176.519 0.034 0.000 1.129 333 W CA 0.368 57.735 57.345 0.036 0.000 1.815 333 W CB 0.608 30.096 29.460 0.048 0.000 1.099 333 W HN 0.139 nan 8.180 nan 0.000 0.605 334 G N 0.297 109.229 108.800 0.221 0.000 2.175 334 G HA2 -0.278 3.683 3.960 0.002 0.000 0.244 334 G HA3 -0.278 3.683 3.960 0.002 0.000 0.244 334 G C 0.149 175.124 174.900 0.124 0.000 0.982 334 G CA 0.036 45.218 45.100 0.136 0.000 0.641 334 G HN 0.133 nan 8.290 nan 0.000 0.527 335 L N 0.553 121.865 121.223 0.148 0.000 2.431 335 L HA 0.709 5.050 4.340 0.002 0.000 0.260 335 L C 0.704 177.630 176.870 0.093 0.000 1.098 335 L CA -0.727 54.180 54.840 0.111 0.000 0.800 335 L CB 1.259 43.389 42.059 0.119 0.000 1.210 335 L HN 0.083 nan 8.230 nan 0.000 0.465 336 T N -1.069 113.526 114.554 0.068 0.000 2.859 336 T HA 0.290 4.641 4.350 0.002 0.000 0.281 336 T C -1.155 173.593 174.700 0.080 0.000 1.005 336 T CA -0.319 61.825 62.100 0.072 0.000 1.025 336 T CB 1.218 70.108 68.868 0.036 0.000 0.977 336 T HN 0.445 nan 8.240 nan 0.000 0.458 337 W N 1.814 123.066 121.300 -0.082 0.000 2.496 337 W HA 0.663 5.324 4.660 0.001 0.000 0.327 337 W C 0.112 176.564 176.519 -0.112 0.000 1.086 337 W CA -0.142 57.132 57.345 -0.119 0.000 1.222 337 W CB 1.127 30.514 29.460 -0.121 0.000 1.304 337 W HN 0.880 nan 8.180 nan 0.000 0.547 338 G N 1.681 109.861 108.800 -1.034 0.000 2.866 338 G HA2 0.642 4.603 3.960 0.002 0.000 0.289 338 G HA3 0.642 4.603 3.960 0.002 0.000 0.289 338 G C -2.070 171.937 174.900 -1.488 0.000 1.396 338 G CA -0.747 43.767 45.100 -0.977 0.000 0.848 338 G HN 0.574 nan 8.290 nan 0.000 0.515 339 C N -0.115 118.692 119.300 -0.821 0.000 2.547 339 C HA 0.653 5.114 4.460 0.002 0.000 0.313 339 C C 0.065 174.888 174.990 -0.278 0.000 1.191 339 C CA -0.747 57.932 59.018 -0.564 0.000 1.474 339 C CB 1.050 28.543 27.740 -0.412 0.000 2.081 339 C HN 0.867 nan 8.230 nan 0.000 0.476 340 H N 1.209 120.137 119.070 -0.236 0.000 2.509 340 H HA 0.636 5.193 4.556 0.002 0.000 0.359 340 H C -0.521 174.751 175.328 -0.093 0.000 1.253 340 H CA 0.412 56.424 56.048 -0.061 0.000 1.373 340 H CB 1.755 31.557 29.762 0.067 0.000 1.555 340 H HN 0.646 nan 8.280 nan 0.000 0.586 341 S N 1.924 117.156 115.700 -0.781 0.000 2.556 341 S HA 0.370 4.841 4.470 0.002 0.000 0.271 341 S C -1.289 173.088 174.600 -0.372 0.000 1.135 341 S CA -0.884 57.071 58.200 -0.409 0.000 0.858 341 S CB 1.467 64.652 63.200 -0.024 0.000 1.114 341 S HN 0.811 nan 8.310 nan 0.000 0.468 342 N N 1.510 120.029 118.700 -0.302 0.000 2.469 342 N HA 0.369 5.110 4.740 0.002 0.000 0.286 342 N C -1.339 173.805 175.510 -0.609 0.000 1.275 342 N CA -0.746 52.006 53.050 -0.496 0.000 0.790 342 N CB 1.123 39.492 38.487 -0.196 0.000 1.446 342 N HN 0.701 nan 8.380 nan 0.000 0.501 343 N N 0.421 118.627 118.700 -0.823 0.000 2.411 343 N HA -0.025 4.716 4.740 0.002 0.000 0.265 343 N C -0.830 174.377 175.510 -0.505 0.000 1.266 343 N CA 0.672 53.286 53.050 -0.726 0.000 0.889 343 N CB -0.028 37.915 38.487 -0.906 0.000 1.069 343 N HN 0.479 nan 8.380 nan 0.000 0.476 344 H N 0.077 118.933 119.070 -0.357 0.000 2.980 344 H HA 0.489 5.046 4.556 0.002 0.000 0.367 344 H C -1.146 174.269 175.328 0.145 0.000 1.206 344 H CA -0.992 55.061 56.048 0.008 0.000 1.126 344 H CB 0.540 30.377 29.762 0.124 0.000 1.838 344 H HN 0.222 nan 8.280 nan 0.000 0.552 345 F N 0.310 120.564 119.950 0.507 0.000 2.251 345 F HA 0.121 4.648 4.527 0.002 0.000 0.302 345 F C 1.326 177.162 175.800 0.060 0.000 1.143 345 F CA -0.419 57.818 58.000 0.395 0.000 1.104 345 F CB 0.707 39.958 39.000 0.417 0.000 1.516 345 F HN 0.783 nan 8.300 nan 0.000 0.511 346 D N -0.332 120.174 120.400 0.177 0.000 2.363 346 D HA -0.064 4.577 4.640 0.002 0.000 0.220 346 D C 1.702 177.984 176.300 -0.030 0.000 0.994 346 D CA 0.954 54.858 54.000 -0.158 0.000 0.890 346 D CB -0.456 40.346 40.800 0.004 0.000 0.906 346 D HN 0.399 nan 8.370 nan 0.000 0.530 347 I N 0.504 121.132 120.570 0.096 0.000 2.206 347 I HA -0.194 3.977 4.170 0.002 0.000 0.239 347 I C 2.296 178.416 176.117 0.004 0.000 1.078 347 I CA 0.690 62.020 61.300 0.050 0.000 1.367 347 I CB -0.275 37.777 38.000 0.088 0.000 1.078 347 I HN -0.119 nan 8.210 nan 0.000 0.413 348 S N 1.031 116.794 115.700 0.104 0.000 2.387 348 S HA -0.210 4.261 4.470 0.002 0.000 0.230 348 S C 1.970 176.447 174.600 -0.205 0.000 1.035 348 S CA 1.413 59.669 58.200 0.093 0.000 1.014 348 S CB -0.499 62.908 63.200 0.346 0.000 0.836 348 S HN 0.286 nan 8.310 nan 0.000 0.466 349 L N 1.540 122.593 121.223 -0.282 0.000 2.051 349 L HA -0.062 4.279 4.340 0.002 0.000 0.214 349 L C 1.259 177.613 176.870 -0.861 0.000 1.076 349 L CA 1.601 56.042 54.840 -0.665 0.000 0.758 349 L CB -1.037 40.713 42.059 -0.516 0.000 0.890 349 L HN 0.281 nan 8.230 nan 0.000 0.433 353 S N 0.782 116.310 115.700 -0.287 0.000 2.370 353 S HA -0.159 4.312 4.470 0.002 0.000 0.226 353 S C 1.646 176.201 174.600 -0.076 0.000 1.033 353 S CA 1.830 59.949 58.200 -0.135 0.000 1.011 353 S CB -0.756 62.273 63.200 -0.284 0.000 0.852 353 S HN 0.538 nan 8.310 nan 0.000 0.457 354 H N 0.044 119.071 119.070 -0.073 0.000 2.428 354 H HA 0.063 4.619 4.556 0.002 0.000 0.296 354 H C 2.190 177.502 175.328 -0.027 0.000 1.062 354 H CA 1.210 57.230 56.048 -0.047 0.000 1.350 354 H CB -0.091 29.634 29.762 -0.061 0.000 1.403 354 H HN 0.230 nan 8.280 nan 0.000 0.533 355 V N 0.116 120.097 119.914 0.111 0.000 2.358 355 V HA -0.150 3.971 4.120 0.002 0.000 0.246 355 V C 2.782 178.855 176.094 -0.035 0.000 1.047 355 V CA 1.653 63.974 62.300 0.036 0.000 1.035 355 V CB -0.973 30.919 31.823 0.116 0.000 0.658 355 V HN 0.489 nan 8.190 nan 0.000 0.452 356 G N -0.137 108.735 108.800 0.121 0.000 2.442 356 G HA2 -0.232 3.729 3.960 0.002 0.000 0.219 356 G HA3 -0.232 3.729 3.960 0.002 0.000 0.219 356 G C 1.657 176.566 174.900 0.014 0.000 1.141 356 G CA 1.062 46.251 45.100 0.148 0.000 0.763 356 G HN 0.623 nan 8.290 nan 0.000 0.554 357 A N 0.481 123.284 122.820 -0.028 0.000 2.067 357 A HA 0.521 4.842 4.320 0.002 0.000 0.217 357 A C 2.526 180.068 177.584 -0.070 0.000 1.156 357 A CA 1.660 53.660 52.037 -0.061 0.000 0.683 357 A CB -0.250 18.679 19.000 -0.118 0.000 0.808 357 A HN 0.684 nan 8.150 nan 0.000 0.455 358 A N -0.623 122.144 122.820 -0.088 0.000 2.178 358 A HA 0.591 4.912 4.320 0.002 0.000 0.211 358 A C 1.310 178.791 177.584 -0.172 0.000 1.157 358 A CA 0.641 52.613 52.037 -0.109 0.000 0.780 358 A CB -0.494 18.448 19.000 -0.097 0.000 0.828 358 A HN 0.852 nan 8.150 nan 0.000 0.476 359 A N 1.751 124.431 122.820 -0.233 0.000 2.396 359 A HA 0.563 4.884 4.320 0.002 0.000 0.279 359 A C -2.449 175.033 177.584 -0.170 0.000 1.165 359 A CA -1.296 50.549 52.037 -0.321 0.000 0.824 359 A CB -0.227 18.473 19.000 -0.502 0.000 1.100 359 A HN 0.245 nan 8.150 nan 0.000 0.516 360 P HA 0.473 nan 4.420 nan 0.000 0.274 360 P C 1.023 178.298 177.300 -0.042 0.000 1.246 360 P CA 1.159 64.212 63.100 -0.079 0.000 0.795 360 P CB 0.720 32.376 31.700 -0.072 0.000 1.006 361 G N 1.581 110.372 108.800 -0.014 0.000 2.498 361 G HA2 -0.224 3.737 3.960 0.002 0.000 0.251 361 G HA3 -0.224 3.737 3.960 0.002 0.000 0.251 361 G C -0.750 174.164 174.900 0.024 0.000 1.170 361 G CA -0.073 45.034 45.100 0.011 0.000 0.944 361 G HN 0.627 nan 8.290 nan 0.000 0.567 362 N N 2.476 121.202 118.700 0.043 0.000 2.841 362 N HA 0.522 5.263 4.740 0.002 0.000 0.257 362 N C -2.633 172.927 175.510 0.083 0.000 1.396 362 N CA -0.850 52.233 53.050 0.055 0.000 0.823 362 N CB 1.835 40.351 38.487 0.049 0.000 1.162 362 N HN 0.552 nan 8.380 nan 0.000 0.503 363 P HA 0.016 nan 4.420 nan 0.000 0.270 363 P C 0.420 177.795 177.300 0.124 0.000 1.223 363 P CA -0.068 63.143 63.100 0.186 0.000 0.785 363 P CB 0.800 32.699 31.700 0.332 0.000 0.923 364 T N -0.157 114.449 114.554 0.087 0.000 2.770 364 T HA 0.440 4.791 4.350 0.002 0.000 0.281 364 T C -0.009 174.710 174.700 0.031 0.000 0.981 364 T CA -0.369 61.761 62.100 0.051 0.000 0.955 364 T CB -0.094 68.793 68.868 0.033 0.000 1.060 364 T HN 0.469 nan 8.240 nan 0.000 0.531 365 A N 2.877 125.707 122.820 0.017 0.000 2.438 365 A HA 0.458 4.779 4.320 0.002 0.000 0.280 365 A C 0.361 177.897 177.584 -0.080 0.000 1.160 365 A CA -0.334 51.689 52.037 -0.023 0.000 0.821 365 A CB -0.727 18.238 19.000 -0.058 0.000 1.101 365 A HN 0.776 nan 8.150 nan 0.000 0.515 366 L N 2.175 123.352 121.223 -0.077 0.000 2.467 366 L HA 0.138 4.479 4.340 0.002 0.000 0.270 366 L C -0.063 176.669 176.870 -0.231 0.000 1.205 366 L CA -0.551 54.191 54.840 -0.165 0.000 0.828 366 L CB 0.077 42.078 42.059 -0.097 0.000 1.101 366 L HN 0.577 nan 8.230 nan 0.000 0.479 367 D N 0.400 120.626 120.400 -0.289 0.000 2.341 367 D HA 0.416 5.057 4.640 0.002 0.000 0.245 367 D C 0.045 176.160 176.300 -0.308 0.000 1.106 367 D CA 0.282 54.122 54.000 -0.266 0.000 0.905 367 D CB 1.368 42.090 40.800 -0.131 0.000 1.202 367 D HN 0.498 nan 8.370 nan 0.000 0.426 368 T N 0.169 114.666 114.554 -0.094 0.000 3.012 368 T HA 0.228 4.579 4.350 0.002 0.000 0.330 368 T C -0.590 174.261 174.700 0.252 0.000 1.321 368 T CA -0.564 61.572 62.100 0.060 0.000 1.067 368 T CB 0.597 69.545 68.868 0.133 0.000 1.235 368 T HN 0.376 nan 8.240 nan 0.000 0.479 369 H N 2.189 121.460 119.070 0.335 0.000 2.539 369 H HA 0.268 4.825 4.556 0.002 0.000 0.269 369 H C 1.378 176.849 175.328 0.237 0.000 0.980 369 H CA 0.003 56.234 56.048 0.307 0.000 1.152 369 H CB 0.234 30.049 29.762 0.089 0.000 1.407 369 H HN 0.601 nan 8.280 nan 0.000 0.564 370 W N 1.999 123.357 121.300 0.096 0.000 2.392 370 W HA -0.177 4.484 4.660 0.002 0.000 0.279 370 W C 1.328 177.843 176.519 -0.006 0.000 1.225 370 W CA 1.274 58.595 57.345 -0.040 0.000 1.233 370 W CB 0.068 29.639 29.460 0.185 0.000 1.122 370 W HN 0.370 nan 8.180 nan 0.000 0.561 371 I N -2.441 118.034 120.570 -0.158 0.000 2.567 371 I HA -0.201 3.970 4.170 0.002 0.000 0.257 371 I C 1.618 177.703 176.117 -0.054 0.000 1.184 371 I CA 1.461 62.568 61.300 -0.322 0.000 1.451 371 I CB -1.085 36.552 38.000 -0.604 0.000 1.089 371 I HN -0.097 nan 8.210 nan 0.000 0.441 372 W N 0.689 122.021 121.300 0.053 0.000 3.003 372 W HA 0.115 4.776 4.660 0.001 0.000 0.257 372 W C 2.058 178.470 176.519 -0.178 0.000 1.308 372 W CA -0.152 57.158 57.345 -0.058 0.000 1.529 372 W CB 0.106 29.483 29.460 -0.138 0.000 1.115 372 W HN 0.153 nan 8.180 nan 0.000 0.659 373 Q N -0.654 119.048 119.800 -0.163 0.000 2.245 373 Q HA 0.065 4.406 4.340 0.002 0.000 0.250 373 Q C 0.814 176.343 176.000 -0.785 0.000 0.830 373 Q CA 0.163 55.762 55.803 -0.340 0.000 0.950 373 Q CB 0.363 28.945 28.738 -0.261 0.000 1.124 373 Q HN -0.046 nan 8.270 nan 0.000 0.502 374 E N 0.080 119.619 120.200 -1.102 0.000 2.390 374 E HA 0.245 4.596 4.350 0.002 0.000 0.261 374 E C 0.239 176.747 176.600 -0.153 0.000 1.076 374 E CA 0.756 56.533 56.400 -1.038 0.000 0.905 374 E CB 0.487 29.664 29.700 -0.872 0.000 0.984 374 E HN 0.415 nan 8.360 nan 0.000 0.427 375 G N 3.271 112.107 108.800 0.060 0.000 2.221 375 G HA2 -0.271 3.690 3.960 0.002 0.000 0.265 375 G HA3 -0.271 3.690 3.960 0.002 0.000 0.265 375 G C 0.203 175.139 174.900 0.060 0.000 1.041 375 G CA 0.794 45.997 45.100 0.173 0.000 0.807 375 G HN 0.656 nan 8.290 nan 0.000 0.502 376 D N -1.577 118.808 120.400 -0.025 0.000 3.125 376 D HA 0.515 5.156 4.640 0.002 0.000 0.156 376 D C 0.027 176.435 176.300 0.180 0.000 1.251 376 D CA -0.327 53.717 54.000 0.074 0.000 1.553 376 D CB 0.084 40.933 40.800 0.081 0.000 1.393 376 D HN 0.096 nan 8.370 nan 0.000 0.179 377 F N 0.749 120.754 119.950 0.093 0.000 2.422 377 F HA 0.543 5.071 4.527 0.001 0.000 0.333 377 F C -0.995 174.933 175.800 0.214 0.000 1.095 377 F CA -0.370 57.775 58.000 0.241 0.000 1.038 377 F CB 0.915 40.120 39.000 0.341 0.000 1.156 377 F HN 0.084 nan 8.300 nan 0.000 0.483 378 Y N 5.644 125.874 120.300 -0.117 0.000 2.425 378 Y HA 0.367 4.918 4.550 0.002 0.000 0.344 378 Y C 0.406 176.223 175.900 -0.139 0.000 0.969 378 Y CA -0.813 57.347 58.100 0.100 0.000 1.052 378 Y CB 1.752 40.263 38.460 0.084 0.000 1.215 378 Y HN 0.448 nan 8.280 nan 0.000 0.451 379 L N 1.461 122.769 121.223 0.141 0.000 2.529 379 L HA 0.097 4.438 4.340 0.002 0.000 0.223 379 L C 0.692 177.592 176.870 0.051 0.000 1.113 379 L CA 0.393 55.244 54.840 0.018 0.000 0.861 379 L CB -0.127 41.910 42.059 -0.036 0.000 1.012 379 L HN 0.696 nan 8.230 nan 0.000 0.461 380 T N -4.399 110.223 114.554 0.114 0.000 2.940 380 T HA 0.319 4.670 4.350 0.002 0.000 0.288 380 T C 0.540 175.263 174.700 0.038 0.000 1.045 380 T CA -0.813 61.327 62.100 0.067 0.000 1.018 380 T CB 2.082 70.990 68.868 0.068 0.000 1.151 380 T HN -0.067 nan 8.240 nan 0.000 0.529 381 K N 0.607 121.004 120.400 -0.004 0.000 2.393 381 K HA 0.137 4.458 4.320 0.002 0.000 0.193 381 K C 0.517 177.087 176.600 -0.049 0.000 1.026 381 K CA 0.074 56.336 56.287 -0.042 0.000 1.064 381 K CB 0.082 32.559 32.500 -0.039 0.000 0.833 381 K HN 0.681 nan 8.250 nan 0.000 0.521 382 N N 0.719 119.411 118.700 -0.014 0.000 2.646 382 N HA 0.128 4.869 4.740 0.002 0.000 0.303 382 N C -2.946 172.582 175.510 0.031 0.000 1.921 382 N CA -1.161 51.885 53.050 -0.006 0.000 0.872 382 N CB 0.127 38.611 38.487 -0.004 0.000 1.327 382 N HN -0.129 nan 8.380 nan 0.000 0.492 383 P HA 0.092 nan 4.420 nan 0.000 0.267 383 P C 0.410 177.786 177.300 0.127 0.000 1.200 383 P CA -0.139 63.054 63.100 0.154 0.000 0.772 383 P CB 1.418 33.340 31.700 0.371 0.000 0.855 384 L N 1.449 122.728 121.223 0.093 0.000 2.466 384 L HA 0.270 4.611 4.340 0.002 0.000 0.257 384 L C 1.194 178.172 176.870 0.180 0.000 1.189 384 L CA -0.097 54.792 54.840 0.083 0.000 0.813 384 L CB 0.036 42.100 42.059 0.008 0.000 1.118 384 L HN 0.375 nan 8.230 nan 0.000 0.471 385 E N 1.010 121.310 120.200 0.166 0.000 2.312 385 E HA 0.464 4.815 4.350 0.002 0.000 0.267 385 E C -1.247 175.479 176.600 0.209 0.000 0.894 385 E CA -0.772 55.769 56.400 0.235 0.000 0.773 385 E CB 2.642 32.447 29.700 0.174 0.000 1.241 385 E HN 0.361 nan 8.360 nan 0.000 0.432 386 I N 2.460 123.199 120.570 0.280 0.000 2.287 386 I HA 0.225 4.396 4.170 0.002 0.000 0.290 386 I C 0.106 176.286 176.117 0.104 0.000 1.069 386 I CA -0.232 61.192 61.300 0.206 0.000 1.237 386 I CB 0.178 38.320 38.000 0.236 0.000 1.418 386 I HN 0.017 nan 8.210 nan 0.000 0.481 387 K N 5.296 125.714 120.400 0.030 0.000 2.324 387 K HA 0.227 4.548 4.320 0.002 0.000 0.253 387 K C -0.225 176.341 176.600 -0.057 0.000 0.932 387 K CA -0.399 55.867 56.287 -0.033 0.000 0.799 387 K CB 1.680 34.171 32.500 -0.014 0.000 1.154 387 K HN 0.549 nan 8.250 nan 0.000 0.425 388 D N 1.606 121.944 120.400 -0.102 0.000 3.059 388 D HA -0.191 4.450 4.640 0.002 0.000 0.213 388 D C 0.449 176.689 176.300 -0.099 0.000 1.144 388 D CA 1.723 55.668 54.000 -0.091 0.000 0.975 388 D CB -0.873 39.901 40.800 -0.045 0.000 1.125 388 D HN 1.040 nan 8.370 nan 0.000 0.412 389 G N -0.111 108.601 108.800 -0.147 0.000 2.212 389 G HA2 -0.277 3.684 3.960 0.002 0.000 0.255 389 G HA3 -0.277 3.684 3.960 0.002 0.000 0.255 389 G C -0.031 174.893 174.900 0.041 0.000 1.062 389 G CA 0.803 45.872 45.100 -0.051 0.000 0.815 389 G HN 0.436 nan 8.290 nan 0.000 0.497 390 K N -0.862 119.559 120.400 0.035 0.000 2.542 390 K HA 0.714 5.035 4.320 0.002 0.000 0.259 390 K C -0.399 176.241 176.600 0.067 0.000 0.932 390 K CA -0.633 55.686 56.287 0.052 0.000 0.820 390 K CB 1.704 34.219 32.500 0.024 0.000 1.345 390 K HN 0.145 nan 8.250 nan 0.000 0.432 391 I N 2.448 123.062 120.570 0.073 0.000 2.362 391 I HA 0.326 4.497 4.170 0.002 0.000 0.289 391 I C -0.438 175.686 176.117 0.011 0.000 0.994 391 I CA -0.827 60.510 61.300 0.061 0.000 1.158 391 I CB 1.721 39.769 38.000 0.079 0.000 1.315 391 I HN 0.312 nan 8.210 nan 0.000 0.451 392 K N 7.547 127.949 120.400 0.004 0.000 2.253 392 K HA 0.490 4.811 4.320 0.002 0.000 0.277 392 K C -0.536 176.039 176.600 -0.042 0.000 1.053 392 K CA -0.627 55.648 56.287 -0.020 0.000 0.892 392 K CB 0.888 33.384 32.500 -0.007 0.000 1.102 392 K HN 0.534 nan 8.250 nan 0.000 0.469 393 L N 3.613 124.780 121.223 -0.092 0.000 2.483 393 L HA 0.000 4.341 4.340 0.002 0.000 0.276 393 L C 0.599 177.444 176.870 -0.042 0.000 1.213 393 L CA -0.378 54.391 54.840 -0.118 0.000 0.843 393 L CB -0.123 41.789 42.059 -0.245 0.000 1.107 393 L HN 0.735 nan 8.230 nan 0.000 0.487 394 N N -0.135 118.564 118.700 -0.002 0.000 2.458 394 N HA 0.121 4.862 4.740 0.002 0.000 0.271 394 N C 0.053 175.578 175.510 0.024 0.000 1.210 394 N CA -0.845 52.213 53.050 0.014 0.000 0.978 394 N CB 0.388 38.888 38.487 0.021 0.000 1.206 394 N HN 0.533 nan 8.380 nan 0.000 0.536 395 D N -1.708 118.702 120.400 0.016 0.000 2.378 395 D HA -0.078 4.563 4.640 0.002 0.000 0.222 395 D C -0.293 176.021 176.300 0.023 0.000 0.980 395 D CA 0.726 54.736 54.000 0.016 0.000 0.907 395 D CB -0.280 40.525 40.800 0.007 0.000 0.899 395 D HN 0.348 nan 8.370 nan 0.000 0.527 396 K N 2.009 122.426 120.400 0.029 0.000 2.401 396 K HA 0.209 4.530 4.320 0.002 0.000 0.278 396 K C -2.152 174.472 176.600 0.040 0.000 1.018 396 K CA -1.476 54.828 56.287 0.028 0.000 0.981 396 K CB 0.535 33.048 32.500 0.022 0.000 0.933 396 K HN 0.070 nan 8.250 nan 0.000 0.477 397 P HA 0.218 nan 4.420 nan 0.000 0.277 397 P C 0.340 177.641 177.300 0.002 0.000 1.271 397 P CA -0.185 62.931 63.100 0.027 0.000 0.795 397 P CB 0.751 32.471 31.700 0.032 0.000 1.101 398 G N -0.023 108.762 108.800 -0.026 0.000 2.574 398 G HA2 -0.315 3.646 3.960 0.002 0.000 0.286 398 G HA3 -0.315 3.646 3.960 0.002 0.000 0.286 398 G C 0.870 175.619 174.900 -0.252 0.000 1.212 398 G CA 0.331 45.377 45.100 -0.090 0.000 0.979 398 G HN 0.484 nan 8.290 nan 0.000 0.557 399 L N 2.162 123.227 121.223 -0.263 0.000 2.376 399 L HA 0.303 4.644 4.340 0.002 0.000 0.219 399 L C 2.239 179.020 176.870 -0.149 0.000 1.133 399 L CA 1.085 55.695 54.840 -0.383 0.000 0.816 399 L CB -0.642 41.284 42.059 -0.222 0.000 0.933 399 L HN 2.064 nan 8.230 nan 0.000 0.449 400 G N 1.462 110.225 108.800 -0.062 0.000 2.298 400 G HA2 -0.281 3.680 3.960 0.002 0.000 0.287 400 G HA3 -0.281 3.680 3.960 0.002 0.000 0.287 400 G C -0.191 174.712 174.900 0.005 0.000 1.075 400 G CA -0.098 45.007 45.100 0.008 0.000 0.960 400 G HN 0.293 nan 8.290 nan 0.000 0.502 401 I N 0.027 120.588 120.570 -0.015 0.000 2.406 401 I HA 0.302 4.473 4.170 0.002 0.000 0.290 401 I C 0.170 176.278 176.117 -0.015 0.000 0.999 401 I CA -0.664 60.629 61.300 -0.011 0.000 1.124 401 I CB 1.621 39.610 38.000 -0.017 0.000 1.289 401 I HN 0.148 nan 8.210 nan 0.000 0.441 402 E N 6.125 126.317 120.200 -0.012 0.000 2.046 402 E HA 0.239 4.590 4.350 0.002 0.000 0.279 402 E C -0.814 175.779 176.600 -0.012 0.000 0.989 402 E CA -0.828 55.560 56.400 -0.020 0.000 0.798 402 E CB 1.596 31.282 29.700 -0.023 0.000 1.086 402 E HN 0.280 nan 8.360 nan 0.000 0.399 403 L N 4.279 125.494 121.223 -0.014 0.000 2.410 403 L HA 0.121 4.461 4.340 0.002 0.000 0.273 403 L C 0.111 176.974 176.870 -0.011 0.000 1.144 403 L CA 0.220 55.056 54.840 -0.007 0.000 0.863 403 L CB 0.256 42.310 42.059 -0.009 0.000 1.140 403 L HN 0.448 nan 8.230 nan 0.000 0.463 407 N N 1.806 120.554 118.700 0.080 0.000 2.058 407 N HA -0.087 4.654 4.740 0.002 0.000 0.191 407 N C 2.139 177.832 175.510 0.306 0.000 1.037 407 N CA 1.275 54.441 53.050 0.194 0.000 0.848 407 N CB -0.531 37.866 38.487 -0.149 0.000 1.021 407 N HN 0.056 nan 8.380 nan 0.000 0.422 408 V N 2.209 122.207 119.914 0.138 0.000 2.242 408 V HA -0.294 3.826 4.120 0.002 0.000 0.257 408 V C 2.436 178.586 176.094 0.093 0.000 1.073 408 V CA 1.707 64.053 62.300 0.077 0.000 1.058 408 V CB -0.761 31.072 31.823 0.017 0.000 0.664 408 V HN 0.315 nan 8.190 nan 0.000 0.451 409 L N -1.171 120.102 121.223 0.085 0.000 2.083 409 L HA -0.221 4.120 4.340 0.002 0.000 0.209 409 L C 2.576 179.519 176.870 0.122 0.000 1.083 409 L CA 1.789 56.683 54.840 0.090 0.000 0.752 409 L CB -0.566 41.524 42.059 0.052 0.000 0.899 409 L HN 0.351 nan 8.230 nan 0.000 0.433 410 K N 0.039 120.520 120.400 0.134 0.000 2.057 410 K HA -0.106 4.215 4.320 0.002 0.000 0.206 410 K C 2.192 178.771 176.600 -0.035 0.000 1.050 410 K CA 1.346 57.691 56.287 0.097 0.000 0.935 410 K CB -0.243 32.383 32.500 0.210 0.000 0.715 410 K HN 0.258 nan 8.250 nan 0.000 0.439 411 A N 0.287 123.057 122.820 -0.083 0.000 1.969 411 A HA -0.203 4.118 4.320 0.002 0.000 0.218 411 A C 1.918 179.470 177.584 -0.055 0.000 1.169 411 A CA 1.699 53.604 52.037 -0.220 0.000 0.635 411 A CB -0.660 18.187 19.000 -0.255 0.000 0.810 411 A HN 0.402 nan 8.150 nan 0.000 0.445 412 H N -0.108 118.925 119.070 -0.062 0.000 2.357 412 H HA -0.052 4.505 4.556 0.002 0.000 0.301 412 H C 1.955 177.286 175.328 0.005 0.000 1.082 412 H CA 1.740 57.768 56.048 -0.032 0.000 1.342 412 H CB 0.095 29.831 29.762 -0.044 0.000 1.389 412 H HN 0.387 nan 8.280 nan 0.000 0.511 413 E N 0.197 120.406 120.200 0.016 0.000 2.118 413 E HA -0.159 4.192 4.350 0.002 0.000 0.195 413 E C 2.320 178.850 176.600 -0.116 0.000 0.992 413 E CA 0.927 57.301 56.400 -0.044 0.000 0.804 413 E CB -0.425 29.279 29.700 0.006 0.000 0.741 413 E HN 0.412 nan 8.360 nan 0.000 0.458 414 L N 0.673 121.817 121.223 -0.132 0.000 2.017 414 L HA -0.184 4.157 4.340 0.002 0.000 0.208 414 L C 2.447 179.159 176.870 -0.262 0.000 1.073 414 L CA 2.152 56.870 54.840 -0.204 0.000 0.745 414 L CB -0.856 41.076 42.059 -0.212 0.000 0.894 414 L HN 0.157 nan 8.230 nan 0.000 0.432 415 H N -0.311 118.577 119.070 -0.302 0.000 2.394 415 H HA -0.223 4.334 4.556 0.002 0.000 0.297 415 H C 2.153 177.291 175.328 -0.316 0.000 1.113 415 H CA 2.373 58.237 56.048 -0.306 0.000 1.277 415 H CB 0.093 29.684 29.762 -0.286 0.000 1.370 415 H HN 0.337 nan 8.280 nan 0.000 0.506 416 K N -0.120 120.129 120.400 -0.251 0.000 2.103 416 K HA -0.059 4.262 4.320 0.002 0.000 0.204 416 K C 1.408 177.874 176.600 -0.222 0.000 1.052 416 K CA 0.923 57.073 56.287 -0.229 0.000 0.945 416 K CB 0.227 32.617 32.500 -0.183 0.000 0.722 416 K HN 0.253 nan 8.250 nan 0.000 0.443 417 K N 1.099 121.360 120.400 -0.233 0.000 2.643 417 K HA 0.018 4.339 4.320 0.002 0.000 0.193 417 K C 0.440 176.872 176.600 -0.281 0.000 1.027 417 K CA 0.476 56.630 56.287 -0.222 0.000 1.033 417 K CB -0.464 31.911 32.500 -0.209 0.000 0.827 417 K HN 0.173 nan 8.250 nan 0.000 0.500 418 L N 1.306 122.333 121.223 -0.327 0.000 2.317 418 L HA 0.189 4.530 4.340 0.002 0.000 0.281 418 L C -1.155 175.576 176.870 -0.231 0.000 1.024 418 L CA -1.963 52.675 54.840 -0.336 0.000 0.810 418 L CB 1.432 43.226 42.059 -0.441 0.000 1.240 418 L HN -0.153 nan 8.230 nan 0.000 0.427 419 P HA -0.115 nan 4.420 nan 0.000 0.216 419 P C -0.086 177.148 177.300 -0.111 0.000 1.153 419 P CA 1.310 64.344 63.100 -0.111 0.000 0.858 419 P CB 0.198 31.853 31.700 -0.074 0.000 0.789 420 N N -2.585 116.037 118.700 -0.131 0.000 2.405 420 N HA 0.336 5.077 4.740 0.002 0.000 0.285 420 N C 0.368 175.776 175.510 -0.169 0.000 1.262 420 N CA -0.191 52.792 53.050 -0.112 0.000 0.773 420 N CB 1.750 40.199 38.487 -0.063 0.000 1.490 420 N HN -0.093 nan 8.380 nan 0.000 0.486 421 G N -0.851 107.880 108.800 -0.116 0.000 3.159 421 G HA2 0.436 4.397 3.960 0.002 0.000 0.232 421 G HA3 0.436 4.397 3.960 0.002 0.000 0.232 421 G C -0.015 174.893 174.900 0.013 0.000 1.116 421 G CA 0.173 45.213 45.100 -0.100 0.000 0.767 421 G HN 0.650 nan 8.290 nan 0.000 0.547 422 A N 0.066 122.890 122.820 0.005 0.000 2.322 422 A HA 0.797 5.118 4.320 0.002 0.000 0.327 422 A C -0.025 177.579 177.584 0.033 0.000 1.134 422 A CA -0.829 51.230 52.037 0.038 0.000 0.831 422 A CB 1.104 20.116 19.000 0.020 0.000 1.288 422 A HN 0.193 nan 8.150 nan 0.000 0.472 423 R N 1.095 121.623 120.500 0.046 0.000 2.390 423 R HA 0.249 4.590 4.340 0.002 0.000 0.291 423 R C -1.061 175.246 176.300 0.012 0.000 1.070 423 R CA -0.089 56.025 56.100 0.025 0.000 1.014 423 R CB 0.292 30.607 30.300 0.025 0.000 1.007 423 R HN 0.718 nan 8.270 nan 0.000 0.466 424 N N 3.419 122.127 118.700 0.012 0.000 2.751 424 N HA 0.032 4.773 4.740 0.002 0.000 0.234 424 N C -1.017 174.524 175.510 0.051 0.000 1.403 424 N CA -0.236 52.839 53.050 0.041 0.000 0.747 424 N CB 0.835 39.357 38.487 0.058 0.000 1.326 424 N HN 0.585 nan 8.380 nan 0.000 0.532 425 D N 0.747 121.163 120.400 0.028 0.000 2.354 425 D HA -0.058 4.583 4.640 0.002 0.000 0.216 425 D C 1.706 178.046 176.300 0.067 0.000 0.970 425 D CA 0.667 54.690 54.000 0.038 0.000 0.905 425 D CB 0.277 41.093 40.800 0.027 0.000 0.903 425 D HN 0.591 nan 8.370 nan 0.000 0.508 426 A N 0.481 123.403 122.820 0.171 0.000 2.014 426 A HA -0.097 4.224 4.320 0.002 0.000 0.218 426 A C 1.993 179.685 177.584 0.180 0.000 1.163 426 A CA 0.513 52.732 52.037 0.303 0.000 0.652 426 A CB -0.214 19.045 19.000 0.431 0.000 0.808 426 A HN 0.111 nan 8.150 nan 0.000 0.449 427 I N 0.008 120.652 120.570 0.124 0.000 2.252 427 I HA -0.030 4.141 4.170 0.002 0.000 0.245 427 I C -1.324 174.858 176.117 0.109 0.000 1.102 427 I CA 0.088 61.445 61.300 0.095 0.000 1.385 427 I CB -2.658 35.394 38.000 0.087 0.000 1.064 427 I HN 0.119 nan 8.210 nan 0.000 0.414 431 F N -0.370 119.562 119.950 -0.030 0.000 2.664 431 F HA 0.123 4.651 4.527 0.002 0.000 0.296 431 F C 1.725 177.384 175.800 -0.235 0.000 1.125 431 F CA 0.691 58.610 58.000 -0.136 0.000 1.444 431 F CB 0.105 38.989 39.000 -0.194 0.000 1.114 431 F HN 0.038 nan 8.300 nan 0.000 0.576 432 Y N -2.013 118.287 120.300 -0.001 0.000 2.347 432 Y HA 0.071 4.622 4.550 0.002 0.000 0.294 432 Y C -0.094 175.542 175.900 -0.439 0.000 1.117 432 Y CA 0.394 58.365 58.100 -0.214 0.000 1.184 432 Y CB -0.116 38.222 38.460 -0.203 0.000 1.047 432 Y HN -0.143 nan 8.280 nan 0.000 0.546 433 Y N -0.188 120.234 120.300 0.204 0.000 2.475 433 Y HA 0.372 4.923 4.550 0.002 0.000 0.343 433 Y C -2.579 173.417 175.900 0.161 0.000 1.068 433 Y CA -3.575 54.656 58.100 0.217 0.000 1.307 433 Y CB 0.866 39.555 38.460 0.381 0.000 1.097 433 Y HN -0.158 nan 8.280 nan 0.000 0.530 434 P HA 0.042 nan 4.420 nan 0.000 0.256 434 P C 0.868 178.254 177.300 0.144 0.000 1.173 434 P CA 1.781 64.939 63.100 0.096 0.000 0.768 434 P CB 0.308 32.041 31.700 0.056 0.000 0.758 435 G N 2.295 111.174 108.800 0.130 0.000 2.131 435 G HA2 -0.239 3.722 3.960 0.002 0.000 0.223 435 G HA3 -0.239 3.722 3.960 0.002 0.000 0.223 435 G C -0.147 174.849 174.900 0.160 0.000 0.990 435 G CA -0.706 44.462 45.100 0.115 0.000 0.671 435 G HN 0.505 nan 8.290 nan 0.000 0.521 436 W N 2.013 123.352 121.300 0.065 0.000 2.385 436 W HA 0.487 5.148 4.660 0.001 0.000 0.336 436 W C 0.530 177.071 176.519 0.036 0.000 1.351 436 W CA 0.585 57.967 57.345 0.062 0.000 1.295 436 W CB 0.412 29.952 29.460 0.134 0.000 1.239 436 W HN 0.177 nan 8.180 nan 0.000 0.565 437 K N 7.297 127.343 120.400 -0.589 0.000 2.345 437 K HA 0.224 4.544 4.320 0.002 0.000 0.255 437 K C -0.796 175.136 176.600 -1.114 0.000 0.934 437 K CA -1.279 54.677 56.287 -0.552 0.000 0.801 437 K CB 1.429 33.733 32.500 -0.326 0.000 1.137 437 K HN 0.280 nan 8.250 nan 0.000 0.424 438 F N 3.143 122.543 119.950 -0.915 0.000 2.580 438 F HA -0.085 4.443 4.527 0.001 0.000 0.398 438 F C -0.098 175.378 175.800 -0.539 0.000 1.023 438 F CA 0.405 57.975 58.000 -0.718 0.000 1.188 438 F CB 0.140 38.984 39.000 -0.261 0.000 1.005 438 F HN 0.430 nan 8.300 nan 0.000 0.546 439 D N 6.113 125.860 120.400 -1.088 0.000 2.408 439 D HA 0.246 4.887 4.640 0.002 0.000 0.243 439 D C 0.721 176.360 176.300 -1.102 0.000 1.075 439 D CA -0.576 52.831 54.000 -0.989 0.000 0.832 439 D CB 1.142 41.595 40.800 -0.578 0.000 1.162 439 D HN 0.695 nan 8.370 nan 0.000 0.515 440 R N 2.132 121.938 120.500 -1.157 0.000 2.276 440 R HA 0.108 4.449 4.340 0.002 0.000 0.203 440 R C 0.848 176.974 176.300 -0.290 0.000 1.017 440 R CA 0.416 56.120 56.100 -0.659 0.000 1.010 440 R CB 0.409 30.466 30.300 -0.404 0.000 0.900 440 R HN -0.024 nan 8.270 nan 0.000 0.469 441 K N 0.769 121.002 120.400 -0.279 0.000 2.469 441 K HA 0.247 4.568 4.320 0.002 0.000 0.204 441 K C -0.495 176.046 176.600 -0.099 0.000 1.047 441 K CA -0.109 56.094 56.287 -0.139 0.000 1.072 441 K CB 0.976 33.406 32.500 -0.117 0.000 0.863 441 K HN 0.037 nan 8.250 nan 0.000 0.530 442 R N 1.038 121.455 120.500 -0.138 0.000 2.673 442 R HA 0.348 4.689 4.340 0.002 0.000 0.281 442 R C -2.827 173.447 176.300 -0.044 0.000 0.991 442 R CA -1.709 54.340 56.100 -0.086 0.000 0.896 442 R CB 2.091 32.305 30.300 -0.145 0.000 1.201 442 R HN -0.183 nan 8.270 nan 0.000 0.457 443 P HA 0.150 nan 4.420 nan 0.000 0.274 443 P C -0.778 176.536 177.300 0.024 0.000 1.231 443 P CA -0.232 62.886 63.100 0.030 0.000 0.790 443 P CB 0.964 32.700 31.700 0.059 0.000 0.951 447 R N 0.000 120.380 120.500 -0.200 0.000 2.786 447 R HA 0.000 4.341 4.340 0.002 0.000 0.208 447 R CA 0.000 55.940 56.100 -0.267 0.000 0.921 447 R CB 0.000 29.910 30.300 -0.650 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535