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_A 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 0.000 176.081 176.000 0.135 0.000 1.003 6 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 6 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 7 S N 0.567 116.315 115.700 0.081 0.000 2.584 7 S HA 0.294 4.792 4.470 0.046 0.000 0.270 7 S C 0.026 174.604 174.600 -0.037 0.000 1.346 7 S CA -0.158 58.058 58.200 0.027 0.000 1.018 7 S CB 0.718 63.906 63.200 -0.019 0.000 0.899 7 S HN 0.116 nan 8.310 nan 0.000 0.542 8 V N 6.000 125.848 119.914 -0.111 0.000 2.394 8 V HA 0.349 4.497 4.120 0.046 0.000 0.282 8 V C -2.084 173.800 176.094 -0.350 0.000 1.031 8 V CA -1.838 60.289 62.300 -0.290 0.000 0.881 8 V CB 1.108 32.879 31.823 -0.088 0.000 0.982 8 V HN 0.766 nan 8.190 nan 0.000 0.451 9 P HA 0.076 nan 4.420 nan 0.000 0.265 9 P C -0.695 176.485 177.300 -0.200 0.000 1.187 9 P CA 0.259 63.146 63.100 -0.354 0.000 0.766 9 P CB 0.464 31.929 31.700 -0.392 0.000 0.820 10 V N 5.192 125.025 119.914 -0.135 0.000 2.555 10 V HA 0.287 4.434 4.120 0.046 0.000 0.302 10 V C 0.510 176.565 176.094 -0.064 0.000 1.038 10 V CA -0.784 61.465 62.300 -0.084 0.000 0.887 10 V CB 1.686 33.469 31.823 -0.067 0.000 0.991 10 V HN 0.386 nan 8.190 nan 0.000 0.434 11 I N 3.735 124.279 120.570 -0.043 0.000 2.581 11 I HA 0.036 4.234 4.170 0.046 0.000 0.285 11 I C 1.407 177.507 176.117 -0.028 0.000 1.129 11 I CA 0.785 62.068 61.300 -0.029 0.000 1.397 11 I CB 1.010 39.002 38.000 -0.013 0.000 1.399 11 I HN 0.691 nan 8.210 nan 0.000 0.537 12 T N 3.421 117.957 114.554 -0.030 0.000 3.034 12 T HA 0.067 4.445 4.350 0.046 0.000 0.248 12 T C 0.086 174.772 174.700 -0.024 0.000 1.040 12 T CA 0.531 62.613 62.100 -0.030 0.000 1.107 12 T CB 0.059 68.905 68.868 -0.037 0.000 0.932 12 T HN 0.729 nan 8.240 nan 0.000 0.474 16 V N 3.883 123.768 119.914 -0.048 0.000 2.444 16 V HA 0.741 4.888 4.120 0.046 0.000 0.294 16 V C -1.277 174.760 176.094 -0.094 0.000 1.022 16 V CA -0.315 61.956 62.300 -0.048 0.000 0.850 16 V CB 0.926 32.736 31.823 -0.022 0.000 0.992 16 V HN 0.686 nan 8.190 nan 0.000 0.426 17 I N 8.622 129.123 120.570 -0.115 0.000 2.512 17 I HA 0.493 4.690 4.170 0.046 0.000 0.287 17 I C -2.568 173.457 176.117 -0.152 0.000 1.069 17 I CA -1.978 59.199 61.300 -0.205 0.000 1.056 17 I CB 2.980 40.816 38.000 -0.274 0.000 1.229 17 I HN 0.484 nan 8.210 nan 0.000 0.429 18 P HA 0.240 nan 4.420 nan 0.000 0.279 18 P C -0.693 176.471 177.300 -0.227 0.000 1.239 18 P CA -0.166 62.737 63.100 -0.328 0.000 0.789 18 P CB 1.548 32.785 31.700 -0.772 0.000 0.933 19 V N -0.537 119.279 119.914 -0.164 0.000 3.158 19 V HA 1.011 5.159 4.120 0.046 0.000 0.315 19 V C -0.519 175.614 176.094 0.065 0.000 1.148 19 V CA -1.411 60.874 62.300 -0.026 0.000 1.042 19 V CB 1.348 33.127 31.823 -0.075 0.000 1.101 19 V HN 0.753 nan 8.190 nan 0.000 0.448 20 A N -0.565 122.270 122.820 0.025 0.000 2.556 20 A HA 1.049 5.397 4.320 0.046 0.000 0.294 20 A C -0.238 177.264 177.584 -0.136 0.000 1.091 20 A CA -0.161 51.826 52.037 -0.084 0.000 0.704 20 A CB 1.671 20.583 19.000 -0.146 0.000 1.300 20 A HN 2.202 nan 8.150 nan 0.000 0.406 21 G N -0.637 107.880 108.800 -0.473 0.000 2.692 21 G HA2 0.570 4.558 3.960 0.046 0.000 0.291 21 G HA3 0.570 4.558 3.960 0.046 0.000 0.291 21 G C -1.775 172.943 174.900 -0.304 0.000 1.423 21 G CA -0.657 44.182 45.100 -0.435 0.000 0.843 21 G HN 0.815 nan 8.290 nan 0.000 0.486 22 H N 0.244 119.331 119.070 0.028 0.000 2.527 22 H HA 0.530 5.115 4.556 0.047 0.000 0.321 22 H C -0.609 174.801 175.328 0.137 0.000 1.087 22 H CA 0.313 56.356 56.048 -0.008 0.000 1.337 22 H CB 1.759 31.486 29.762 -0.059 0.000 1.440 22 H HN 0.379 nan 8.280 nan 0.000 0.490 23 D N 0.739 121.224 120.400 0.142 0.000 2.423 23 D HA 0.363 5.030 4.640 0.046 0.000 0.235 23 D C -0.204 176.168 176.300 0.120 0.000 1.011 23 D CA -0.545 53.528 54.000 0.122 0.000 0.963 23 D CB 1.784 42.645 40.800 0.102 0.000 1.349 23 D HN 0.437 nan 8.370 nan 0.000 0.508 29 V N -0.276 119.816 119.914 0.297 0.000 2.380 29 V HA -0.108 4.039 4.120 0.046 0.000 0.251 29 V C 2.273 178.774 176.094 0.678 0.000 1.063 29 V CA 2.352 64.913 62.300 0.435 0.000 1.055 29 V CB -1.242 30.861 31.823 0.467 0.000 0.657 29 V HN 0.909 nan 8.190 nan 0.000 0.455 30 G N -1.348 107.810 108.800 0.598 0.000 2.598 30 G HA2 0.382 4.369 3.960 0.046 0.000 0.215 30 G HA3 0.382 4.369 3.960 0.046 0.000 0.215 30 G C 0.791 175.983 174.900 0.487 0.000 1.131 30 G CA 1.030 46.473 45.100 0.571 0.000 0.785 30 G HN 1.015 nan 8.290 nan 0.000 0.539 31 G N -1.068 107.869 108.800 0.229 0.000 2.253 31 G HA2 0.468 4.456 3.960 0.046 0.000 0.190 31 G HA3 0.468 4.456 3.960 0.046 0.000 0.190 31 G C -0.737 174.092 174.900 -0.118 0.000 1.274 31 G CA -0.093 44.870 45.100 -0.229 0.000 1.275 31 G HN 1.330 nan 8.290 nan 0.000 0.518 32 A N -0.700 122.067 122.820 -0.088 0.000 2.359 32 A HA 0.710 5.058 4.320 0.046 0.000 0.303 32 A C -0.522 177.137 177.584 0.125 0.000 1.066 32 A CA -0.373 51.668 52.037 0.007 0.000 0.730 32 A CB 0.835 19.839 19.000 0.008 0.000 1.211 32 A HN 1.139 nan 8.150 nan 0.000 0.439 33 H N 1.307 120.325 119.070 -0.088 0.000 3.167 33 H HA 0.132 4.716 4.556 0.047 0.000 0.306 33 H C 1.308 176.665 175.328 0.048 0.000 0.965 33 H CA 1.333 57.328 56.048 -0.088 0.000 1.408 33 H CB 0.616 30.254 29.762 -0.208 0.000 1.406 33 H HN 0.697 nan 8.280 nan 0.000 0.576 34 S N 4.965 120.691 115.700 0.044 0.000 2.566 34 S HA 0.000 4.498 4.470 0.046 0.000 0.280 34 S C -1.137 173.362 174.600 -0.168 0.000 1.343 34 S CA -1.097 57.078 58.200 -0.042 0.000 1.036 34 S CB 0.524 63.694 63.200 -0.051 0.000 0.866 34 S HN 0.546 nan 8.310 nan 0.000 0.526 35 P HA 0.004 nan 4.420 nan 0.000 0.228 35 P C -0.719 176.146 177.300 -0.726 0.000 1.151 35 P CA 1.194 63.746 63.100 -0.913 0.000 0.770 35 P CB -0.172 30.767 31.700 -1.269 0.000 0.786 36 Y N -0.365 119.786 120.300 -0.249 0.000 2.512 36 Y HA 0.483 5.060 4.550 0.046 0.000 0.348 36 Y C 0.361 176.192 175.900 -0.114 0.000 0.990 36 Y CA -1.558 56.393 58.100 -0.250 0.000 1.033 36 Y CB 1.288 39.534 38.460 -0.356 0.000 1.259 36 Y HN -0.231 nan 8.280 nan 0.000 0.461 37 F N -0.718 119.197 119.950 -0.058 0.000 2.556 37 F HA 0.947 5.501 4.527 0.045 0.000 0.327 37 F C -0.536 175.260 175.800 -0.006 0.000 1.059 37 F CA -1.119 56.811 58.000 -0.116 0.000 0.953 37 F CB 1.580 40.444 39.000 -0.228 0.000 1.227 37 F HN 0.403 nan 8.300 nan 0.000 0.478 38 T N 0.231 114.827 114.554 0.069 0.000 2.876 38 T HA 0.772 5.150 4.350 0.046 0.000 0.289 38 T C -0.730 174.076 174.700 0.177 0.000 1.014 38 T CA -1.026 61.126 62.100 0.086 0.000 0.986 38 T CB 2.079 71.044 68.868 0.163 0.000 1.021 38 T HN 0.890 nan 8.240 nan 0.000 0.458 39 R N 1.739 122.351 120.500 0.187 0.000 2.905 39 R HA 0.581 4.948 4.340 0.046 0.000 0.260 39 R C -0.892 175.466 176.300 0.097 0.000 1.086 39 R CA -1.126 55.095 56.100 0.202 0.000 0.978 39 R CB 1.505 32.017 30.300 0.353 0.000 1.215 39 R HN 0.650 nan 8.270 nan 0.000 0.480 40 N N 1.031 119.788 118.700 0.095 0.000 2.284 40 N HA 0.387 5.154 4.740 0.046 0.000 0.300 40 N C -0.956 174.588 175.510 0.057 0.000 1.047 40 N CA -0.568 52.501 53.050 0.032 0.000 0.821 40 N CB 2.102 40.601 38.487 0.019 0.000 1.337 40 N HN 0.295 nan 8.380 nan 0.000 0.482 41 I N 2.228 122.806 120.570 0.014 0.000 2.330 41 I HA 0.267 4.465 4.170 0.046 0.000 0.289 41 I C 0.157 176.276 176.117 0.003 0.000 1.001 41 I CA -0.843 60.470 61.300 0.022 0.000 1.193 41 I CB 1.161 39.158 38.000 -0.005 0.000 1.345 41 I HN 0.104 nan 8.210 nan 0.000 0.461 42 V N 7.688 127.615 119.914 0.023 0.000 2.432 42 V HA 0.373 4.521 4.120 0.046 0.000 0.271 42 V C 0.350 176.447 176.094 0.005 0.000 1.046 42 V CA -0.322 61.986 62.300 0.012 0.000 0.945 42 V CB 1.000 32.838 31.823 0.026 0.000 0.992 42 V HN 0.424 nan 8.190 nan 0.000 0.471 43 I N 6.366 126.931 120.570 -0.008 0.000 2.382 43 I HA 0.460 4.658 4.170 0.046 0.000 0.286 43 I C -0.414 175.700 176.117 -0.006 0.000 1.002 43 I CA -0.255 61.040 61.300 -0.009 0.000 1.135 43 I CB 1.465 39.453 38.000 -0.020 0.000 1.288 43 I HN 0.365 nan 8.210 nan 0.000 0.448 44 L N 5.455 126.678 121.223 0.000 0.000 2.334 44 L HA 0.704 5.072 4.340 0.046 0.000 0.272 44 L C -0.360 176.513 176.870 0.006 0.000 1.020 44 L CA -0.515 54.326 54.840 0.002 0.000 0.812 44 L CB 2.191 44.253 42.059 0.006 0.000 1.264 44 L HN 0.517 nan 8.230 nan 0.000 0.439 45 T N -0.274 114.281 114.554 0.001 0.000 2.921 45 T HA 0.396 4.774 4.350 0.046 0.000 0.297 45 T C -1.038 173.655 174.700 -0.012 0.000 1.013 45 T CA -0.875 61.226 62.100 0.001 0.000 0.990 45 T CB 1.863 70.727 68.868 -0.007 0.000 1.023 45 T HN 0.634 nan 8.240 nan 0.000 0.447 46 D N 0.808 121.199 120.400 -0.016 0.000 2.385 46 D HA 0.262 4.930 4.640 0.046 0.000 0.254 46 D C 1.204 177.458 176.300 -0.077 0.000 1.053 46 D CA -0.936 53.034 54.000 -0.049 0.000 0.992 46 D CB 0.598 41.362 40.800 -0.060 0.000 1.145 46 D HN 0.347 nan 8.370 nan 0.000 0.523 47 N N -0.039 118.606 118.700 -0.092 0.000 2.364 47 N HA -0.235 4.533 4.740 0.046 0.000 0.183 47 N C 1.187 176.622 175.510 -0.126 0.000 1.022 47 N CA 1.657 54.650 53.050 -0.095 0.000 0.883 47 N CB -0.764 37.671 38.487 -0.087 0.000 0.965 47 N HN 0.418 nan 8.380 nan 0.000 0.438 48 S N -1.492 114.102 115.700 -0.177 0.000 2.607 48 S HA 0.223 4.721 4.470 0.046 0.000 0.224 48 S C 1.313 175.705 174.600 -0.346 0.000 0.969 48 S CA 0.366 58.413 58.200 -0.255 0.000 0.927 48 S CB -0.951 62.066 63.200 -0.305 0.000 0.772 48 S HN 0.744 nan 8.310 nan 0.000 0.533 49 G N 0.551 109.217 108.800 -0.223 0.000 2.171 49 G HA2 -0.209 3.779 3.960 0.046 0.000 0.238 49 G HA3 -0.209 3.779 3.960 0.046 0.000 0.238 49 G C -0.193 174.651 174.900 -0.093 0.000 1.039 49 G CA 0.159 45.170 45.100 -0.148 0.000 0.759 49 G HN 0.755 nan 8.290 nan 0.000 0.501 50 H N -0.587 118.471 119.070 -0.019 0.000 2.567 50 H HA 0.676 5.260 4.556 0.046 0.000 0.345 50 H C -0.133 175.186 175.328 -0.016 0.000 1.169 50 H CA -0.342 55.700 56.048 -0.011 0.000 1.227 50 H CB 1.670 31.430 29.762 -0.003 0.000 1.607 50 H HN 0.157 nan 8.280 nan 0.000 0.534 51 T N 1.302 115.934 114.554 0.129 0.000 2.792 51 T HA 0.435 4.813 4.350 0.046 0.000 0.280 51 T C 0.045 174.757 174.700 0.021 0.000 0.990 51 T CA -0.856 61.274 62.100 0.051 0.000 0.960 51 T CB 1.278 70.164 68.868 0.030 0.000 0.939 51 T HN 0.735 nan 8.240 nan 0.000 0.439 52 G N 1.300 110.108 108.800 0.013 0.000 2.495 52 G HA2 0.708 4.695 3.960 0.046 0.000 0.318 52 G HA3 0.708 4.695 3.960 0.046 0.000 0.318 52 G C -0.739 174.160 174.900 -0.002 0.000 1.257 52 G CA -0.801 44.297 45.100 -0.002 0.000 0.962 52 G HN 0.874 nan 8.290 nan 0.000 0.483 53 V N -0.306 119.603 119.914 -0.008 0.000 2.876 53 V HA 1.032 5.180 4.120 0.046 0.000 0.312 53 V C 0.187 176.287 176.094 0.010 0.000 1.085 53 V CA -0.307 61.995 62.300 0.002 0.000 0.945 53 V CB 1.610 33.436 31.823 0.005 0.000 1.017 53 V HN 1.239 nan 8.190 nan 0.000 0.428 54 G N 1.381 110.198 108.800 0.029 0.000 2.630 54 G HA2 0.749 4.736 3.960 0.046 0.000 0.296 54 G HA3 0.749 4.736 3.960 0.046 0.000 0.296 54 G C -1.553 173.401 174.900 0.091 0.000 1.285 54 G CA -0.639 44.492 45.100 0.051 0.000 0.958 54 G HN 1.095 nan 8.290 nan 0.000 0.479 55 E N -1.050 119.237 120.200 0.145 0.000 2.331 55 E HA 0.649 5.027 4.350 0.046 0.000 0.275 55 E C -0.841 175.935 176.600 0.293 0.000 0.895 55 E CA -0.831 55.699 56.400 0.215 0.000 0.753 55 E CB 2.223 32.086 29.700 0.271 0.000 1.216 55 E HN 0.853 nan 8.360 nan 0.000 0.434 56 A N 3.816 126.787 122.820 0.252 0.000 2.593 56 A HA 0.750 5.097 4.320 0.046 0.000 0.290 56 A C -2.830 174.868 177.584 0.190 0.000 1.126 56 A CA -1.536 50.655 52.037 0.257 0.000 0.695 56 A CB 1.411 20.527 19.000 0.194 0.000 1.290 56 A HN 0.454 nan 8.150 nan 0.000 0.414 57 P HA 0.275 nan 4.420 nan 0.000 0.270 57 P C 0.454 177.841 177.300 0.145 0.000 1.221 57 P CA 0.583 63.780 63.100 0.161 0.000 0.788 57 P CB 0.517 32.359 31.700 0.236 0.000 0.904 58 G N -0.782 108.100 108.800 0.137 0.000 2.568 58 G HA2 0.626 4.614 3.960 0.046 0.000 0.293 58 G HA3 0.626 4.614 3.960 0.046 0.000 0.293 58 G C -0.082 174.888 174.900 0.116 0.000 1.347 58 G CA -0.329 44.844 45.100 0.122 0.000 1.039 58 G HN 0.822 nan 8.290 nan 0.000 0.523 59 G N -2.629 106.245 108.800 0.123 0.000 2.592 59 G HA2 0.384 4.371 3.960 0.046 0.000 0.684 59 G HA3 0.384 4.371 3.960 0.046 0.000 0.684 59 G C 0.776 175.723 174.900 0.078 0.000 1.291 59 G CA 0.395 45.558 45.100 0.106 0.000 0.891 59 G HN 1.687 nan 8.290 nan 0.000 0.544 60 A N -1.197 121.661 122.820 0.063 0.000 1.903 60 A HA 0.281 4.629 4.320 0.046 0.000 0.213 60 A C 2.570 180.166 177.584 0.020 0.000 1.185 60 A CA 2.736 54.800 52.037 0.045 0.000 0.628 60 A CB -0.842 18.183 19.000 0.043 0.000 0.830 60 A HN 1.521 nan 8.150 nan 0.000 0.446 61 T N 0.682 115.242 114.554 0.009 0.000 2.652 61 T HA -0.151 4.226 4.350 0.046 0.000 0.267 61 T C 1.814 176.479 174.700 -0.058 0.000 1.039 61 T CA 1.730 63.816 62.100 -0.022 0.000 1.153 61 T CB -0.433 68.419 68.868 -0.026 0.000 0.863 61 T HN 0.383 nan 8.240 nan 0.000 0.428 62 I N 0.714 121.260 120.570 -0.040 0.000 2.142 62 I HA -0.168 4.029 4.170 0.046 0.000 0.240 62 I C 2.819 178.915 176.117 -0.034 0.000 1.078 62 I CA 1.456 62.725 61.300 -0.051 0.000 1.343 62 I CB -0.335 37.666 38.000 0.003 0.000 1.046 62 I HN 0.341 nan 8.210 nan 0.000 0.405 63 E N 1.145 121.342 120.200 -0.005 0.000 2.038 63 E HA -0.286 4.092 4.350 0.046 0.000 0.195 63 E C 1.933 178.533 176.600 -0.001 0.000 1.000 63 E CA 1.812 58.211 56.400 -0.001 0.000 0.803 63 E CB -0.027 29.675 29.700 0.004 0.000 0.750 63 E HN 0.422 nan 8.360 nan 0.000 0.448 64 N N 0.586 119.287 118.700 0.002 0.000 2.137 64 N HA -0.198 4.570 4.740 0.046 0.000 0.190 64 N C 1.576 177.098 175.510 0.019 0.000 1.017 64 N CA 1.491 54.548 53.050 0.013 0.000 0.859 64 N CB -0.571 37.925 38.487 0.016 0.000 1.002 64 N HN 0.299 nan 8.380 nan 0.000 0.428 65 A N 0.657 123.463 122.820 -0.024 0.000 1.929 65 A HA 0.037 4.385 4.320 0.046 0.000 0.216 65 A C 2.342 179.958 177.584 0.053 0.000 1.176 65 A CA 0.653 52.677 52.037 -0.020 0.000 0.628 65 A CB -0.550 18.264 19.000 -0.310 0.000 0.816 65 A HN 0.203 nan 8.150 nan 0.000 0.444 66 L N -1.136 120.099 121.223 0.020 0.000 2.093 66 L HA -0.134 4.233 4.340 0.046 0.000 0.208 66 L C 2.754 179.652 176.870 0.047 0.000 1.085 66 L CA 1.617 56.482 54.840 0.041 0.000 0.755 66 L CB -0.726 41.346 42.059 0.021 0.000 0.904 66 L HN 0.309 nan 8.230 nan 0.000 0.435 67 T N -0.890 113.685 114.554 0.035 0.000 2.788 67 T HA -0.246 4.131 4.350 0.046 0.000 0.268 67 T C 1.742 176.471 174.700 0.049 0.000 1.044 67 T CA 1.398 63.517 62.100 0.031 0.000 1.139 67 T CB -0.061 68.820 68.868 0.022 0.000 0.867 67 T HN 0.327 nan 8.240 nan 0.000 0.454 68 E N -0.364 119.888 120.200 0.087 0.000 2.482 68 E HA 0.135 4.513 4.350 0.046 0.000 0.196 68 E C 1.767 178.475 176.600 0.180 0.000 1.047 68 E CA 0.348 56.823 56.400 0.125 0.000 0.869 68 E CB 0.041 29.848 29.700 0.177 0.000 0.836 68 E HN 0.465 nan 8.360 nan 0.000 0.520 69 A N 0.005 122.925 122.820 0.167 0.000 2.197 69 A HA 0.133 4.481 4.320 0.046 0.000 0.210 69 A C 1.748 179.398 177.584 0.110 0.000 1.180 69 A CA -0.237 51.928 52.037 0.214 0.000 0.846 69 A CB -0.034 19.081 19.000 0.192 0.000 0.884 69 A HN 0.192 nan 8.150 nan 0.000 0.487 70 I N 1.214 121.811 120.570 0.045 0.000 2.093 70 I HA -0.269 3.929 4.170 0.046 0.000 0.239 70 I C -0.304 175.791 176.117 -0.036 0.000 1.026 70 I CA 2.326 63.629 61.300 0.004 0.000 1.295 70 I CB -0.943 37.051 38.000 -0.010 0.000 1.007 70 I HN 0.249 nan 8.210 nan 0.000 0.401 71 P HA -0.192 nan 4.420 nan 0.000 0.218 71 P C 1.009 178.198 177.300 -0.184 0.000 1.148 71 P CA 1.878 64.862 63.100 -0.192 0.000 0.822 71 P CB -0.441 31.067 31.700 -0.321 0.000 0.784 72 H N -1.760 117.317 119.070 0.013 0.000 2.547 72 H HA 0.095 4.679 4.556 0.046 0.000 0.266 72 H C 1.525 176.860 175.328 0.011 0.000 0.988 72 H CA -0.198 55.856 56.048 0.011 0.000 1.147 72 H CB 0.105 29.876 29.762 0.014 0.000 1.365 72 H HN 0.002 nan 8.280 nan 0.000 0.589 73 V N -0.782 119.182 119.914 0.084 0.000 2.948 73 V HA 0.009 4.156 4.120 0.046 0.000 0.234 73 V C 0.675 176.783 176.094 0.022 0.000 1.205 73 V CA -0.019 62.313 62.300 0.054 0.000 1.234 73 V CB 0.479 32.331 31.823 0.048 0.000 1.020 73 V HN -0.010 nan 8.190 nan 0.000 0.491 74 V N 2.105 122.021 119.914 0.004 0.000 2.694 74 V HA 0.415 4.563 4.120 0.046 0.000 0.306 74 V C 1.574 177.662 176.094 -0.010 0.000 1.054 74 V CA 1.466 63.761 62.300 -0.009 0.000 1.161 74 V CB -0.319 31.492 31.823 -0.019 0.000 0.916 74 V HN 0.808 nan 8.190 nan 0.000 0.490 75 G N 3.941 112.732 108.800 -0.015 0.000 2.217 75 G HA2 -0.248 3.739 3.960 0.046 0.000 0.246 75 G HA3 -0.248 3.739 3.960 0.046 0.000 0.246 75 G C 0.311 175.204 174.900 -0.012 0.000 0.990 75 G CA 0.265 45.356 45.100 -0.016 0.000 0.627 75 G HN 0.656 nan 8.290 nan 0.000 0.522 76 R N 1.235 121.732 120.500 -0.005 0.000 2.500 76 R HA 0.570 4.938 4.340 0.046 0.000 0.277 76 R C -2.442 173.849 176.300 -0.015 0.000 1.026 76 R CA -1.590 54.509 56.100 -0.001 0.000 1.058 76 R CB 0.975 31.285 30.300 0.015 0.000 1.078 76 R HN 0.136 nan 8.270 nan 0.000 0.509 77 P HA 0.154 nan 4.420 nan 0.000 0.286 77 P C 0.137 177.424 177.300 -0.022 0.000 1.261 77 P CA -0.384 62.696 63.100 -0.032 0.000 0.821 77 P CB 0.713 32.396 31.700 -0.027 0.000 1.013 78 I N 1.709 122.254 120.570 -0.042 0.000 2.423 78 I HA -0.276 3.922 4.170 0.046 0.000 0.254 78 I C 1.951 178.081 176.117 0.021 0.000 1.151 78 I CA 1.868 63.158 61.300 -0.017 0.000 1.421 78 I CB -0.696 37.275 38.000 -0.048 0.000 1.079 78 I HN 0.335 nan 8.210 nan 0.000 0.431 79 S N 0.425 116.139 115.700 0.023 0.000 2.469 79 S HA -0.109 4.389 4.470 0.046 0.000 0.238 79 S C 1.520 176.141 174.600 0.034 0.000 0.998 79 S CA 0.969 59.198 58.200 0.048 0.000 0.957 79 S CB -0.845 62.385 63.200 0.049 0.000 0.764 79 S HN 0.644 nan 8.310 nan 0.000 0.514 80 I N -0.703 119.881 120.570 0.024 0.000 3.736 80 I HA 0.406 4.604 4.170 0.046 0.000 0.338 80 I C 1.316 177.447 176.117 0.024 0.000 1.558 80 I CA -0.667 60.646 61.300 0.022 0.000 1.147 80 I CB 0.064 38.074 38.000 0.017 0.000 1.275 80 I HN 0.203 nan 8.210 nan 0.000 0.454 81 L N -0.451 120.789 121.223 0.028 0.000 2.046 81 L HA -0.088 4.280 4.340 0.046 0.000 0.208 81 L C 1.896 178.787 176.870 0.035 0.000 1.077 81 L CA 1.569 56.428 54.840 0.031 0.000 0.747 81 L CB -0.860 41.219 42.059 0.032 0.000 0.896 81 L HN 0.284 nan 8.230 nan 0.000 0.432 82 N N 0.975 119.695 118.700 0.034 0.000 2.192 82 N HA -0.223 4.545 4.740 0.046 0.000 0.188 82 N C 1.755 177.286 175.510 0.035 0.000 1.013 82 N CA 1.783 54.854 53.050 0.036 0.000 0.863 82 N CB -0.221 38.283 38.487 0.029 0.000 0.990 82 N HN 0.547 nan 8.380 nan 0.000 0.430 83 K N 0.791 121.207 120.400 0.027 0.000 1.995 83 K HA 0.101 4.449 4.320 0.046 0.000 0.207 83 K C 2.118 178.731 176.600 0.022 0.000 1.041 83 K CA 0.424 56.723 56.287 0.020 0.000 0.942 83 K CB -0.084 32.425 32.500 0.014 0.000 0.731 83 K HN -0.026 nan 8.250 nan 0.000 0.439 84 I N 1.057 121.643 120.570 0.026 0.000 2.229 84 I HA -0.345 3.852 4.170 0.046 0.000 0.250 84 I C 2.184 178.323 176.117 0.038 0.000 1.096 84 I CA 1.188 62.507 61.300 0.032 0.000 1.358 84 I CB -0.288 37.736 38.000 0.039 0.000 1.047 84 I HN 0.039 nan 8.210 nan 0.000 0.422 85 V N 0.373 120.315 119.914 0.047 0.000 2.407 85 V HA -0.218 3.930 4.120 0.046 0.000 0.245 85 V C 2.203 178.349 176.094 0.087 0.000 1.041 85 V CA 1.885 64.223 62.300 0.064 0.000 1.040 85 V CB -0.696 31.168 31.823 0.067 0.000 0.671 85 V HN 0.495 nan 8.190 nan 0.000 0.455 86 N N -0.310 118.437 118.700 0.078 0.000 2.216 86 N HA -0.089 4.679 4.740 0.046 0.000 0.183 86 N C 0.464 176.003 175.510 0.048 0.000 1.017 86 N CA 0.582 53.685 53.050 0.087 0.000 0.861 86 N CB 0.047 38.564 38.487 0.050 0.000 0.986 86 N HN 0.456 nan 8.380 nan 0.000 0.428 90 N N 1.010 119.760 118.700 0.083 0.000 2.132 90 N HA -0.129 4.638 4.740 0.046 0.000 0.191 90 N C 1.857 177.342 175.510 -0.041 0.000 1.015 90 N CA 1.562 54.602 53.050 -0.017 0.000 0.864 90 N CB -0.684 37.778 38.487 -0.042 0.000 1.006 90 N HN 0.487 nan 8.380 nan 0.000 0.430 91 G N -1.312 107.407 108.800 -0.136 0.000 2.448 91 G HA2 -0.220 3.768 3.960 0.046 0.000 0.219 91 G HA3 -0.220 3.768 3.960 0.046 0.000 0.219 91 G C 0.935 175.669 174.900 -0.275 0.000 1.127 91 G CA 0.563 45.489 45.100 -0.290 0.000 0.766 91 G HN 0.448 nan 8.290 nan 0.000 0.552 92 Y N -1.055 119.268 120.300 0.039 0.000 2.444 92 Y HA 0.353 4.918 4.550 0.025 0.000 0.249 92 Y C 2.176 178.081 175.900 0.008 0.000 1.134 92 Y CA -0.587 57.526 58.100 0.022 0.000 1.261 92 Y CB 0.443 38.907 38.460 0.007 0.000 1.143 92 Y HN 0.161 nan 8.280 nan 0.000 0.523 93 L N -0.131 121.179 121.223 0.146 0.000 2.156 93 L HA -0.137 4.230 4.340 0.046 0.000 0.208 93 L C 2.069 178.929 176.870 -0.017 0.000 1.095 93 L CA 1.578 56.421 54.840 0.005 0.000 0.770 93 L CB -0.150 41.892 42.059 -0.029 0.000 0.914 93 L HN 0.135 nan 8.230 nan 0.000 0.439 94 D N 0.161 120.613 120.400 0.087 0.000 2.084 94 D HA -0.199 4.469 4.640 0.046 0.000 0.194 94 D C 2.111 178.490 176.300 0.133 0.000 0.990 94 D CA 1.537 55.624 54.000 0.145 0.000 0.826 94 D CB 0.193 41.052 40.800 0.097 0.000 0.971 94 D HN 0.481 nan 8.370 nan 0.000 0.453 95 A N 0.659 123.541 122.820 0.104 0.000 1.933 95 A HA -0.189 4.159 4.320 0.046 0.000 0.218 95 A C 1.950 179.570 177.584 0.061 0.000 1.175 95 A CA 1.844 53.938 52.037 0.094 0.000 0.628 95 A CB -0.454 18.618 19.000 0.120 0.000 0.814 95 A HN 0.147 nan 8.150 nan 0.000 0.444 96 D N -1.417 118.982 120.400 -0.001 0.000 2.144 96 D HA -0.110 4.558 4.640 0.046 0.000 0.200 96 D C 1.634 177.910 176.300 -0.040 0.000 0.978 96 D CA 1.175 55.125 54.000 -0.084 0.000 0.833 96 D CB -0.389 40.286 40.800 -0.209 0.000 0.961 96 D HN 0.682 nan 8.370 nan 0.000 0.470 97 Y N 0.604 120.935 120.300 0.051 0.000 2.181 97 Y HA -0.186 4.380 4.550 0.027 0.000 0.288 97 Y C 2.252 178.201 175.900 0.081 0.000 1.146 97 Y CA 1.013 59.158 58.100 0.075 0.000 1.164 97 Y CB -0.120 38.373 38.460 0.054 0.000 0.982 97 Y HN -0.044 nan 8.280 nan 0.000 0.515 98 D N -0.476 120.051 120.400 0.211 0.000 2.078 98 D HA -0.202 4.466 4.640 0.046 0.000 0.193 98 D C 2.287 178.640 176.300 0.089 0.000 0.990 98 D CA 2.504 56.578 54.000 0.124 0.000 0.827 98 D CB -0.153 40.703 40.800 0.093 0.000 0.975 98 D HN 0.326 nan 8.370 nan 0.000 0.451 99 T N -1.949 112.653 114.554 0.080 0.000 2.821 99 T HA -0.185 4.193 4.350 0.046 0.000 0.267 99 T C 1.918 176.654 174.700 0.060 0.000 1.046 99 T CA 0.699 62.828 62.100 0.049 0.000 1.139 99 T CB -0.678 68.210 68.868 0.033 0.000 0.871 99 T HN 0.158 nan 8.240 nan 0.000 0.454 100 F N 2.286 122.201 119.950 -0.057 0.000 2.234 100 F HA 0.267 4.814 4.527 0.033 0.000 0.299 100 F C 2.360 178.122 175.800 -0.062 0.000 1.087 100 F CA 0.814 58.764 58.000 -0.084 0.000 1.340 100 F CB -0.653 38.294 39.000 -0.089 0.000 1.031 100 F HN 0.305 nan 8.300 nan 0.000 0.500 101 G N -0.548 108.243 108.800 -0.015 0.000 2.411 101 G HA2 -0.129 3.859 3.960 0.046 0.000 0.213 101 G HA3 -0.129 3.859 3.960 0.046 0.000 0.213 101 G C 1.807 176.642 174.900 -0.109 0.000 1.166 101 G CA 0.174 45.221 45.100 -0.090 0.000 0.802 101 G HN 0.130 nan 8.290 nan 0.000 0.533 102 K N 0.783 121.148 120.400 -0.058 0.000 2.001 102 K HA -0.001 4.347 4.320 0.046 0.000 0.208 102 K C 2.160 178.706 176.600 -0.089 0.000 1.048 102 K CA 1.363 57.617 56.287 -0.055 0.000 0.932 102 K CB -0.669 31.819 32.500 -0.019 0.000 0.715 102 K HN 0.249 nan 8.250 nan 0.000 0.437 103 G N -0.211 108.525 108.800 -0.106 0.000 3.287 103 G HA2 0.429 4.417 3.960 0.046 0.000 0.172 103 G HA3 0.429 4.417 3.960 0.046 0.000 0.172 103 G C -0.735 173.993 174.900 -0.287 0.000 1.922 103 G CA 0.470 45.480 45.100 -0.151 0.000 0.952 103 G HN 0.530 nan 8.290 nan 0.000 0.520 104 A N -2.860 119.716 122.820 -0.407 0.000 2.590 104 A HA 0.501 4.848 4.320 0.046 0.000 0.294 104 A C -1.759 175.636 177.584 -0.316 0.000 1.046 104 A CA -0.701 51.173 52.037 -0.271 0.000 0.684 104 A CB -0.004 18.941 19.000 -0.092 0.000 1.279 104 A HN 0.470 nan 8.150 nan 0.000 0.415 105 W N 0.395 121.519 121.300 -0.293 0.000 2.161 105 W HA 0.415 5.102 4.660 0.044 0.000 0.344 105 W C 1.654 177.901 176.519 -0.454 0.000 1.262 105 W CA 0.952 58.001 57.345 -0.493 0.000 1.270 105 W CB 1.324 30.203 29.460 -0.967 0.000 1.126 105 W HN 0.772 nan 8.180 nan 0.000 0.598 106 T N 1.314 115.832 114.554 -0.059 0.000 3.113 106 T HA -0.074 4.304 4.350 0.046 0.000 0.256 106 T C 0.823 175.121 174.700 -0.669 0.000 1.131 106 T CA 0.843 62.759 62.100 -0.307 0.000 1.074 106 T CB -0.300 68.444 68.868 -0.206 0.000 0.944 106 T HN 0.337 nan 8.240 nan 0.000 0.516 107 F N -0.536 119.330 119.950 -0.140 0.000 2.661 107 F HA 0.575 5.134 4.527 0.054 0.000 0.306 107 F C 1.483 177.279 175.800 -0.007 0.000 1.094 107 F CA -0.831 57.136 58.000 -0.055 0.000 1.254 107 F CB -0.184 38.897 39.000 0.135 0.000 1.040 107 F HN 0.124 nan 8.300 nan 0.000 0.562 108 E N 0.550 120.631 120.200 -0.198 0.000 2.474 108 E HA 0.105 4.482 4.350 0.046 0.000 0.195 108 E C 0.135 176.685 176.600 -0.084 0.000 1.039 108 E CA -0.104 56.248 56.400 -0.081 0.000 0.881 108 E CB 0.375 30.020 29.700 -0.092 0.000 0.970 108 E HN 0.169 nan 8.360 nan 0.000 0.486 109 L N 0.866 122.003 121.223 -0.143 0.000 2.417 109 L HA 0.161 4.529 4.340 0.046 0.000 0.268 109 L C 1.359 178.136 176.870 -0.154 0.000 1.158 109 L CA 0.609 55.345 54.840 -0.173 0.000 0.819 109 L CB 0.841 42.720 42.059 -0.300 0.000 1.112 109 L HN -0.051 nan 8.230 nan 0.000 0.458 110 R N 1.060 121.450 120.500 -0.182 0.000 2.148 110 R HA -0.098 4.270 4.340 0.046 0.000 0.227 110 R C 1.780 177.959 176.300 -0.203 0.000 1.103 110 R CA 1.065 57.010 56.100 -0.259 0.000 0.983 110 R CB -0.271 29.779 30.300 -0.418 0.000 0.874 110 R HN 0.712 nan 8.270 nan 0.000 0.451 111 V N -0.583 119.228 119.914 -0.172 0.000 2.688 111 V HA -0.232 3.915 4.120 0.046 0.000 0.256 111 V C 1.470 177.520 176.094 -0.073 0.000 1.084 111 V CA 1.705 63.895 62.300 -0.184 0.000 1.103 111 V CB -0.611 31.072 31.823 -0.233 0.000 0.688 111 V HN 0.287 nan 8.190 nan 0.000 0.480 112 N N 1.615 120.312 118.700 -0.007 0.000 2.205 112 N HA -0.142 4.625 4.740 0.046 0.000 0.186 112 N C 1.980 177.539 175.510 0.082 0.000 1.015 112 N CA 1.836 54.958 53.050 0.120 0.000 0.862 112 N CB -0.196 38.389 38.487 0.164 0.000 0.986 112 N HN 0.655 nan 8.380 nan 0.000 0.429 113 A N 1.266 124.088 122.820 0.002 0.000 1.855 113 A HA -0.060 4.288 4.320 0.046 0.000 0.215 113 A C 2.589 180.181 177.584 0.013 0.000 1.191 113 A CA 1.184 53.219 52.037 -0.003 0.000 0.613 113 A CB -0.841 18.116 19.000 -0.072 0.000 0.829 113 A HN 0.077 nan 8.150 nan 0.000 0.442 114 V N 0.205 120.110 119.914 -0.015 0.000 2.287 114 V HA -0.301 3.847 4.120 0.046 0.000 0.248 114 V C 3.060 179.153 176.094 -0.002 0.000 1.053 114 V CA 2.107 64.398 62.300 -0.014 0.000 1.027 114 V CB -1.478 30.275 31.823 -0.117 0.000 0.646 114 V HN 0.621 nan 8.190 nan 0.000 0.447 115 A N 0.045 122.867 122.820 0.003 0.000 1.908 115 A HA -0.171 4.177 4.320 0.046 0.000 0.218 115 A C 2.441 180.049 177.584 0.041 0.000 1.181 115 A CA 2.419 54.478 52.037 0.037 0.000 0.627 115 A CB -0.860 18.189 19.000 0.082 0.000 0.818 115 A HN 0.608 nan 8.150 nan 0.000 0.445 116 A N -0.447 122.411 122.820 0.064 0.000 1.858 116 A HA -0.029 4.319 4.320 0.046 0.000 0.216 116 A C 2.159 179.769 177.584 0.044 0.000 1.190 116 A CA 1.761 53.839 52.037 0.068 0.000 0.617 116 A CB -0.729 18.326 19.000 0.092 0.000 0.827 116 A HN 0.870 nan 8.150 nan 0.000 0.443 117 L N 0.161 121.409 121.223 0.042 0.000 2.042 117 L HA -0.175 4.193 4.340 0.046 0.000 0.210 117 L C 2.219 179.107 176.870 0.031 0.000 1.076 117 L CA 2.769 57.632 54.840 0.037 0.000 0.749 117 L CB -0.664 41.423 42.059 0.047 0.000 0.893 117 L HN 0.604 nan 8.230 nan 0.000 0.432 118 E N -0.580 119.639 120.200 0.031 0.000 2.077 118 E HA -0.245 4.132 4.350 0.046 0.000 0.193 118 E C 2.083 178.691 176.600 0.014 0.000 0.989 118 E CA 1.117 57.534 56.400 0.028 0.000 0.800 118 E CB -0.163 29.558 29.700 0.036 0.000 0.746 118 E HN 0.660 nan 8.360 nan 0.000 0.452 119 A N 1.447 124.272 122.820 0.007 0.000 1.865 119 A HA -0.181 4.166 4.320 0.046 0.000 0.217 119 A C 2.455 180.029 177.584 -0.016 0.000 1.191 119 A CA 2.171 54.200 52.037 -0.014 0.000 0.623 119 A CB -1.025 17.965 19.000 -0.017 0.000 0.826 119 A HN 0.417 nan 8.150 nan 0.000 0.444 120 A N -0.526 122.293 122.820 -0.001 0.000 1.917 120 A HA -0.122 4.226 4.320 0.046 0.000 0.219 120 A C 2.187 179.771 177.584 -0.001 0.000 1.182 120 A CA 1.693 53.729 52.037 -0.002 0.000 0.633 120 A CB -0.663 18.343 19.000 0.010 0.000 0.819 120 A HN 0.495 nan 8.150 nan 0.000 0.448 121 L N -1.082 120.145 121.223 0.007 0.000 2.201 121 L HA -0.105 4.263 4.340 0.046 0.000 0.212 121 L C 2.420 179.296 176.870 0.011 0.000 1.105 121 L CA 0.660 55.508 54.840 0.013 0.000 0.775 121 L CB -0.272 41.799 42.059 0.021 0.000 0.913 121 L HN 0.384 nan 8.230 nan 0.000 0.440 122 L N -1.028 120.193 121.223 -0.004 0.000 2.131 122 L HA -0.149 4.219 4.340 0.046 0.000 0.206 122 L C 2.215 179.063 176.870 -0.037 0.000 1.087 122 L CA 0.603 55.434 54.840 -0.015 0.000 0.767 122 L CB -0.390 41.653 42.059 -0.027 0.000 0.917 122 L HN 0.208 nan 8.230 nan 0.000 0.441 123 D N 0.460 120.826 120.400 -0.056 0.000 2.103 123 D HA -0.142 4.526 4.640 0.046 0.000 0.190 123 D C 1.283 177.563 176.300 -0.034 0.000 0.997 123 D CA 1.077 55.033 54.000 -0.073 0.000 0.833 123 D CB -0.123 40.638 40.800 -0.064 0.000 0.961 123 D HN 0.012 nan 8.370 nan 0.000 0.447 127 Q N -0.384 119.417 119.800 0.001 0.000 2.061 127 Q HA -0.033 4.335 4.340 0.046 0.000 0.204 127 Q C 2.145 178.192 176.000 0.079 0.000 0.984 127 Q CA 1.670 57.453 55.803 -0.033 0.000 0.846 127 Q CB -0.181 28.470 28.738 -0.145 0.000 0.902 127 Q HN 0.412 nan 8.270 nan 0.000 0.421 128 F N 0.817 120.768 119.950 0.002 0.000 2.234 128 F HA -0.081 4.474 4.527 0.046 0.000 0.299 128 F C 1.506 177.319 175.800 0.021 0.000 1.087 128 F CA 1.066 59.093 58.000 0.045 0.000 1.340 128 F CB 0.068 39.100 39.000 0.054 0.000 1.031 128 F HN -0.044 nan 8.300 nan 0.000 0.500 129 L N -0.781 120.390 121.223 -0.087 0.000 2.529 129 L HA 0.263 4.630 4.340 0.046 0.000 0.223 129 L C 1.720 178.523 176.870 -0.113 0.000 1.113 129 L CA 0.618 55.349 54.840 -0.182 0.000 0.861 129 L CB -0.647 41.351 42.059 -0.102 0.000 1.012 129 L HN 0.300 nan 8.230 nan 0.000 0.461 130 G N 1.145 109.907 108.800 -0.064 0.000 2.143 130 G HA2 -0.238 3.749 3.960 0.046 0.000 0.248 130 G HA3 -0.238 3.749 3.960 0.046 0.000 0.248 130 G C 0.148 175.027 174.900 -0.034 0.000 0.991 130 G CA 0.289 45.361 45.100 -0.047 0.000 0.689 130 G HN 0.268 nan 8.290 nan 0.000 0.522 131 V N -3.315 116.583 119.914 -0.026 0.000 2.960 131 V HA 0.951 5.098 4.120 0.046 0.000 0.315 131 V C -2.174 173.927 176.094 0.011 0.000 1.087 131 V CA -2.688 59.608 62.300 -0.008 0.000 0.982 131 V CB 2.303 34.121 31.823 -0.009 0.000 1.039 131 V HN 0.080 nan 8.190 nan 0.000 0.437 132 P HA 0.178 nan 4.420 nan 0.000 0.272 132 P C 1.040 178.408 177.300 0.114 0.000 1.223 132 P CA 0.017 63.209 63.100 0.153 0.000 0.784 132 P CB 1.413 33.268 31.700 0.259 0.000 0.923 133 V N 2.210 122.117 119.914 -0.012 0.000 2.568 133 V HA -0.296 3.852 4.120 0.046 0.000 0.253 133 V C 2.636 178.814 176.094 0.140 0.000 1.072 133 V CA 2.620 64.901 62.300 -0.030 0.000 1.084 133 V CB -1.703 29.961 31.823 -0.266 0.000 0.676 133 V HN 0.676 nan 8.190 nan 0.000 0.469 134 A N -0.350 122.691 122.820 0.369 0.000 1.948 134 A HA -0.298 4.049 4.320 0.046 0.000 0.220 134 A C 2.131 179.749 177.584 0.057 0.000 1.177 134 A CA 2.163 54.292 52.037 0.153 0.000 0.636 134 A CB -0.449 18.578 19.000 0.044 0.000 0.815 134 A HN 0.604 nan 8.150 nan 0.000 0.449 135 E N -0.836 119.395 120.200 0.051 0.000 2.502 135 E HA 0.142 4.520 4.350 0.046 0.000 0.194 135 E C 1.418 178.022 176.600 0.007 0.000 1.062 135 E CA 0.026 56.435 56.400 0.015 0.000 0.867 135 E CB -0.030 29.674 29.700 0.007 0.000 0.888 135 E HN 0.657 nan 8.360 nan 0.000 0.510 136 L N 0.098 121.330 121.223 0.014 0.000 2.477 136 L HA 0.164 4.532 4.340 0.046 0.000 0.220 136 L C 0.291 177.161 176.870 0.000 0.000 1.106 136 L CA 0.101 54.944 54.840 0.006 0.000 0.851 136 L CB 0.205 42.268 42.059 0.007 0.000 0.994 136 L HN 0.044 nan 8.230 nan 0.000 0.462 137 L N -0.500 120.722 121.223 -0.002 0.000 2.309 137 L HA 0.517 4.885 4.340 0.046 0.000 0.282 137 L C 1.266 178.112 176.870 -0.040 0.000 1.036 137 L CA -0.269 54.560 54.840 -0.018 0.000 0.806 137 L CB 1.251 43.299 42.059 -0.019 0.000 1.220 137 L HN 0.175 nan 8.230 nan 0.000 0.429 138 G N 3.898 112.668 108.800 -0.049 0.000 2.685 138 G HA2 -0.306 3.682 3.960 0.046 0.000 0.329 138 G HA3 -0.306 3.682 3.960 0.046 0.000 0.329 138 G C -1.417 173.453 174.900 -0.051 0.000 1.271 138 G CA 0.378 45.439 45.100 -0.064 0.000 1.003 138 G HN 0.638 nan 8.290 nan 0.000 0.549 139 P HA 0.367 nan 4.420 nan 0.000 0.257 139 P C 0.941 178.221 177.300 -0.034 0.000 1.325 139 P CA 1.680 64.754 63.100 -0.042 0.000 0.850 139 P CB -0.089 31.584 31.700 -0.046 0.000 1.324 140 G N 0.567 109.348 108.800 -0.032 0.000 2.660 140 G HA2 -0.202 3.786 3.960 0.046 0.000 0.247 140 G HA3 -0.202 3.786 3.960 0.046 0.000 0.247 140 G C -1.024 173.862 174.900 -0.025 0.000 1.328 140 G CA -0.807 44.279 45.100 -0.023 0.000 0.884 140 G HN 0.421 nan 8.290 nan 0.000 0.531 141 K N 0.281 120.670 120.400 -0.019 0.000 2.350 141 K HA 0.401 4.748 4.320 0.046 0.000 0.279 141 K C 1.087 177.672 176.600 -0.025 0.000 1.027 141 K CA -0.025 56.247 56.287 -0.025 0.000 0.969 141 K CB 0.453 32.938 32.500 -0.025 0.000 0.954 141 K HN 0.463 nan 8.250 nan 0.000 0.474 142 Q N 2.899 122.683 119.800 -0.026 0.000 2.369 142 Q HA 0.082 4.449 4.340 0.046 0.000 0.254 142 Q C -0.189 175.802 176.000 -0.014 0.000 0.858 142 Q CA 0.611 56.403 55.803 -0.019 0.000 0.961 142 Q CB 0.911 29.639 28.738 -0.018 0.000 1.119 142 Q HN 0.654 nan 8.270 nan 0.000 0.538 143 R N -0.204 120.285 120.500 -0.019 0.000 2.643 143 R HA 0.325 4.692 4.340 0.046 0.000 0.269 143 R C -1.079 175.199 176.300 -0.037 0.000 1.037 143 R CA -0.320 55.769 56.100 -0.018 0.000 0.894 143 R CB 0.483 30.782 30.300 -0.002 0.000 1.238 143 R HN -0.217 nan 8.270 nan 0.000 0.459 144 D N -0.065 120.312 120.400 -0.038 0.000 2.348 144 D HA -0.053 4.614 4.640 0.046 0.000 0.211 144 D C -0.479 175.785 176.300 -0.059 0.000 0.998 144 D CA 0.258 54.224 54.000 -0.058 0.000 0.873 144 D CB 0.331 41.101 40.800 -0.050 0.000 0.925 144 D HN 0.667 nan 8.370 nan 0.000 0.524 145 E N 0.355 120.535 120.200 -0.034 0.000 2.234 145 E HA 0.503 4.881 4.350 0.046 0.000 0.266 145 E C -1.252 175.350 176.600 0.003 0.000 0.877 145 E CA -1.142 55.245 56.400 -0.023 0.000 0.758 145 E CB 2.490 32.180 29.700 -0.016 0.000 1.170 145 E HN -0.190 nan 8.360 nan 0.000 0.415 146 V N 2.923 122.848 119.914 0.018 0.000 2.334 146 V HA 0.187 4.334 4.120 0.046 0.000 0.281 146 V C 0.027 176.173 176.094 0.086 0.000 1.016 146 V CA -0.703 61.637 62.300 0.066 0.000 0.832 146 V CB 1.277 33.158 31.823 0.097 0.000 0.999 146 V HN 0.792 nan 8.190 nan 0.000 0.439 147 T N 5.541 120.138 114.554 0.072 0.000 2.867 147 T HA 0.323 4.701 4.350 0.046 0.000 0.297 147 T C 0.187 174.935 174.700 0.080 0.000 0.989 147 T CA 0.047 62.185 62.100 0.063 0.000 1.159 147 T CB 0.695 69.585 68.868 0.038 0.000 0.928 147 T HN 0.662 nan 8.240 nan 0.000 0.538 148 V N 1.544 121.526 119.914 0.113 0.000 3.103 148 V HA 0.906 5.053 4.120 0.046 0.000 0.318 148 V C -0.514 175.620 176.094 0.066 0.000 1.114 148 V CA -1.490 60.888 62.300 0.130 0.000 1.020 148 V CB 1.371 33.361 31.823 0.279 0.000 1.085 148 V HN 0.714 nan 8.190 nan 0.000 0.446 149 L N -0.305 120.827 121.223 -0.153 0.000 2.323 149 L HA 1.024 5.391 4.340 0.046 0.000 0.265 149 L C 0.316 176.435 176.870 -1.251 0.000 1.012 149 L CA -0.688 53.801 54.840 -0.585 0.000 0.820 149 L CB 1.133 42.907 42.059 -0.476 0.000 1.334 149 L HN 0.925 nan 8.230 nan 0.000 0.427 150 G N 0.254 107.887 108.800 -1.946 0.000 2.356 150 G HA2 0.312 4.299 3.960 0.046 0.000 0.300 150 G HA3 0.312 4.299 3.960 0.046 0.000 0.300 150 G C -1.227 173.355 174.900 -0.529 0.000 1.107 150 G CA -0.117 43.956 45.100 -1.711 0.000 0.960 150 G HN 0.573 nan 8.290 nan 0.000 0.418 151 Y N 4.674 124.765 120.300 -0.349 0.000 2.650 151 Y HA 0.373 4.950 4.550 0.045 0.000 0.343 151 Y C 0.507 176.496 175.900 0.149 0.000 1.078 151 Y CA -1.313 56.707 58.100 -0.133 0.000 1.356 151 Y CB -0.059 38.363 38.460 -0.065 0.000 1.204 151 Y HN 0.321 nan 8.280 nan 0.000 0.508 152 L N 4.934 126.309 121.223 0.253 0.000 2.439 152 L HA 0.428 4.796 4.340 0.046 0.000 0.261 152 L C -0.729 176.181 176.870 0.067 0.000 1.153 152 L CA -0.261 54.759 54.840 0.301 0.000 0.808 152 L CB 0.698 42.794 42.059 0.062 0.000 1.126 152 L HN 0.347 nan 8.230 nan 0.000 0.460 153 F N -1.140 118.914 119.950 0.173 0.000 2.631 153 F HA 0.385 4.939 4.527 0.045 0.000 0.308 153 F C -0.615 175.132 175.800 -0.088 0.000 1.097 153 F CA -0.688 57.263 58.000 -0.081 0.000 0.952 153 F CB 1.379 40.171 39.000 -0.345 0.000 1.307 153 F HN 0.109 nan 8.300 nan 0.000 0.450 154 Y N 1.774 122.207 120.300 0.222 0.000 2.425 154 Y HA 0.455 5.032 4.550 0.046 0.000 0.331 154 Y C 0.071 176.019 175.900 0.081 0.000 1.157 154 Y CA -0.558 57.652 58.100 0.183 0.000 1.372 154 Y CB 0.443 39.020 38.460 0.195 0.000 1.253 154 Y HN 0.128 nan 8.280 nan 0.000 0.536 155 V N 3.413 123.467 119.914 0.234 0.000 2.495 155 V HA 0.604 4.751 4.120 0.046 0.000 0.298 155 V C 0.568 176.699 176.094 0.062 0.000 1.031 155 V CA -1.077 61.257 62.300 0.057 0.000 0.871 155 V CB 1.469 33.323 31.823 0.051 0.000 0.988 155 V HN 0.970 nan 8.190 nan 0.000 0.432 156 G N 1.533 110.329 108.800 -0.006 0.000 2.599 156 G HA2 0.306 4.293 3.960 0.046 0.000 0.264 156 G HA3 0.306 4.293 3.960 0.046 0.000 0.264 156 G C -0.528 174.351 174.900 -0.034 0.000 1.200 156 G CA -0.249 44.897 45.100 0.076 0.000 0.896 156 G HN 0.683 nan 8.290 nan 0.000 0.536 157 D N 0.273 120.682 120.400 0.014 0.000 2.374 157 D HA 0.067 4.735 4.640 0.046 0.000 0.240 157 D C 1.564 177.712 176.300 -0.254 0.000 1.229 157 D CA -0.535 53.400 54.000 -0.108 0.000 0.895 157 D CB 0.595 41.358 40.800 -0.062 0.000 1.046 157 D HN 0.392 nan 8.370 nan 0.000 0.498 158 D N 3.103 123.300 120.400 -0.339 0.000 2.228 158 D HA -0.245 4.423 4.640 0.046 0.000 0.203 158 D C 1.065 177.230 176.300 -0.225 0.000 0.988 158 D CA 0.984 54.731 54.000 -0.421 0.000 0.864 158 D CB 0.138 40.693 40.800 -0.408 0.000 0.928 158 D HN 0.373 nan 8.370 nan 0.000 0.469 159 K N -0.053 120.235 120.400 -0.188 0.000 2.217 159 K HA 0.099 4.447 4.320 0.046 0.000 0.202 159 K C 2.226 178.712 176.600 -0.190 0.000 1.051 159 K CA 0.193 56.389 56.287 -0.152 0.000 0.952 159 K CB 0.005 32.440 32.500 -0.109 0.000 0.736 159 K HN 0.132 nan 8.250 nan 0.000 0.453 160 I N 1.135 121.560 120.570 -0.242 0.000 2.756 160 I HA -0.163 4.035 4.170 0.046 0.000 0.262 160 I C 1.035 176.930 176.117 -0.370 0.000 1.225 160 I CA 0.671 61.800 61.300 -0.286 0.000 1.472 160 I CB -0.173 37.581 38.000 -0.410 0.000 1.094 160 I HN 0.211 nan 8.210 nan 0.000 0.454 161 T N -3.132 111.161 114.554 -0.434 0.000 2.945 161 T HA 0.190 4.568 4.350 0.046 0.000 0.286 161 T C 0.511 174.817 174.700 -0.656 0.000 1.025 161 T CA -0.657 60.972 62.100 -0.784 0.000 1.039 161 T CB 1.648 70.275 68.868 -0.402 0.000 1.068 161 T HN 0.168 nan 8.240 nan 0.000 0.497 162 D N 0.791 120.636 120.400 -0.926 0.000 2.340 162 D HA 0.102 4.770 4.640 0.046 0.000 0.217 162 D C 0.323 176.499 176.300 -0.207 0.000 1.081 162 D CA -0.307 53.446 54.000 -0.413 0.000 0.842 162 D CB -0.392 40.236 40.800 -0.287 0.000 0.934 162 D HN 0.498 nan 8.370 nan 0.000 0.511 163 L N 0.977 122.092 121.223 -0.182 0.000 2.399 163 L HA 0.327 4.695 4.340 0.046 0.000 0.266 163 L C -1.766 175.041 176.870 -0.105 0.000 1.114 163 L CA -1.853 52.919 54.840 -0.113 0.000 0.804 163 L CB 0.943 42.911 42.059 -0.150 0.000 1.146 163 L HN -0.163 nan 8.230 nan 0.000 0.451 164 P HA 0.120 nan 4.420 nan 0.000 0.214 164 P C -1.066 176.110 177.300 -0.207 0.000 1.826 164 P CA -0.318 62.721 63.100 -0.103 0.000 0.977 164 P CB -0.397 31.303 31.700 0.001 0.000 1.930 165 Y N 0.241 120.463 120.300 -0.129 0.000 2.526 165 Y HA 0.023 4.601 4.550 0.046 0.000 0.330 165 Y C 1.676 177.518 175.900 -0.097 0.000 1.156 165 Y CA 0.171 58.189 58.100 -0.137 0.000 1.419 165 Y CB 0.506 38.897 38.460 -0.115 0.000 1.250 165 Y HN 0.243 nan 8.280 nan 0.000 0.540 166 Q N 3.771 123.612 119.800 0.068 0.000 2.263 166 Q HA -0.075 4.293 4.340 0.046 0.000 0.289 166 Q C -0.471 175.532 176.000 0.005 0.000 1.061 166 Q CA -0.375 55.420 55.803 -0.013 0.000 0.927 166 Q CB 0.528 29.225 28.738 -0.068 0.000 1.154 166 Q HN 0.563 nan 8.270 nan 0.000 0.378 167 Q N 4.188 123.975 119.800 -0.021 0.000 2.354 167 Q HA 0.333 4.701 4.340 0.046 0.000 0.244 167 Q C -2.100 173.881 176.000 -0.031 0.000 0.969 167 Q CA -1.780 54.010 55.803 -0.022 0.000 0.885 167 Q CB 0.359 29.082 28.738 -0.024 0.000 1.241 167 Q HN 0.580 nan 8.270 nan 0.000 0.461 168 P HA -0.031 nan 4.420 nan 0.000 0.266 168 P C -0.662 176.626 177.300 -0.020 0.000 1.193 168 P CA 0.145 63.225 63.100 -0.034 0.000 0.770 168 P CB 0.398 32.075 31.700 -0.038 0.000 0.836 169 V N 2.961 122.874 119.914 -0.002 0.000 2.347 169 V HA 0.252 4.399 4.120 0.046 0.000 0.280 169 V C 0.890 177.000 176.094 0.026 0.000 1.021 169 V CA -0.351 61.952 62.300 0.006 0.000 0.847 169 V CB 0.922 32.748 31.823 0.005 0.000 0.990 169 V HN 0.717 nan 8.190 nan 0.000 0.444 170 T N 1.145 115.706 114.554 0.012 0.000 2.918 170 T HA 0.627 5.005 4.350 0.046 0.000 0.283 170 T C 1.174 175.887 174.700 0.022 0.000 1.001 170 T CA 0.314 62.422 62.100 0.015 0.000 1.041 170 T CB 1.573 70.442 68.868 0.002 0.000 1.028 170 T HN 1.583 nan 8.240 nan 0.000 0.511 171 G N 1.042 109.857 108.800 0.024 0.000 2.234 171 G HA2 -0.244 3.744 3.960 0.046 0.000 0.260 171 G HA3 -0.244 3.744 3.960 0.046 0.000 0.260 171 G C 0.314 175.242 174.900 0.047 0.000 0.987 171 G CA 0.500 45.615 45.100 0.025 0.000 0.625 171 G HN 0.864 nan 8.290 nan 0.000 0.532 172 K N 0.131 120.581 120.400 0.083 0.000 2.761 172 K HA 0.490 4.838 4.320 0.046 0.000 0.286 172 K C 0.874 177.600 176.600 0.210 0.000 1.019 172 K CA -0.848 55.532 56.287 0.155 0.000 1.070 172 K CB -0.207 32.409 32.500 0.194 0.000 1.387 172 K HN 0.294 nan 8.250 nan 0.000 0.509 173 H N 1.433 120.663 119.070 0.266 0.000 2.897 173 H HA -0.076 4.508 4.556 0.046 0.000 0.347 173 H C 0.855 176.260 175.328 0.129 0.000 1.068 173 H CA 0.803 56.958 56.048 0.178 0.000 1.426 173 H CB 0.883 30.735 29.762 0.150 0.000 1.410 173 H HN 0.613 nan 8.280 nan 0.000 0.597 174 E N 5.170 125.238 120.200 -0.221 0.000 2.147 174 E HA -0.224 4.153 4.350 0.046 0.000 0.199 174 E C 1.923 178.581 176.600 0.098 0.000 1.005 174 E CA 1.142 57.509 56.400 -0.054 0.000 0.810 174 E CB -0.211 29.414 29.700 -0.124 0.000 0.736 174 E HN 0.802 nan 8.360 nan 0.000 0.460 175 W N 0.470 121.840 121.300 0.117 0.000 2.325 175 W HA -0.281 4.407 4.660 0.045 0.000 0.299 175 W C 1.086 177.471 176.519 -0.223 0.000 1.215 175 W CA 1.389 58.657 57.345 -0.127 0.000 1.244 175 W CB -0.413 28.854 29.460 -0.321 0.000 1.140 175 W HN 0.194 nan 8.180 nan 0.000 0.523 176 Y N 0.324 120.592 120.300 -0.053 0.000 2.516 176 Y HA -0.156 4.422 4.550 0.046 0.000 0.291 176 Y C 2.262 178.059 175.900 -0.172 0.000 1.131 176 Y CA 1.144 59.144 58.100 -0.168 0.000 1.281 176 Y CB -0.618 37.833 38.460 -0.015 0.000 1.013 176 Y HN -0.075 nan 8.280 nan 0.000 0.554 177 D N 0.334 120.720 120.400 -0.024 0.000 2.165 177 D HA -0.104 4.564 4.640 0.046 0.000 0.213 177 D C 1.936 178.158 176.300 -0.131 0.000 0.983 177 D CA 1.000 54.970 54.000 -0.049 0.000 0.881 177 D CB -0.131 40.657 40.800 -0.020 0.000 1.028 177 D HN 0.110 nan 8.370 nan 0.000 0.457 178 I N 1.190 121.662 120.570 -0.164 0.000 2.361 178 I HA -0.182 4.015 4.170 0.046 0.000 0.251 178 I C 2.183 178.140 176.117 -0.266 0.000 1.133 178 I CA 0.993 62.199 61.300 -0.157 0.000 1.413 178 I CB -0.325 37.637 38.000 -0.064 0.000 1.073 178 I HN 0.132 nan 8.210 nan 0.000 0.424 179 R N 0.048 120.190 120.500 -0.596 0.000 2.328 179 R HA 0.016 4.384 4.340 0.046 0.000 0.207 179 R C 1.296 177.496 176.300 -0.167 0.000 1.056 179 R CA 0.905 56.587 56.100 -0.696 0.000 1.016 179 R CB -0.217 29.070 30.300 -1.689 0.000 0.872 179 R HN 0.107 nan 8.270 nan 0.000 0.471 180 R N 0.644 121.057 120.500 -0.145 0.000 2.508 180 R HA 0.263 4.631 4.340 0.046 0.000 0.300 180 R C -0.310 175.945 176.300 -0.074 0.000 0.970 180 R CA -0.002 56.058 56.100 -0.066 0.000 1.102 180 R CB 0.599 30.868 30.300 -0.051 0.000 1.246 180 R HN 0.204 nan 8.270 nan 0.000 0.539 181 K N 1.333 121.694 120.400 -0.066 0.000 2.106 181 K HA 0.245 4.593 4.320 0.046 0.000 0.246 181 K C 0.171 176.756 176.600 -0.024 0.000 0.987 181 K CA -0.677 55.580 56.287 -0.049 0.000 0.904 181 K CB 1.661 34.139 32.500 -0.035 0.000 1.071 181 K HN -0.204 nan 8.250 nan 0.000 0.453 182 K N 0.868 121.258 120.400 -0.017 0.000 2.489 182 K HA 0.083 4.430 4.320 0.046 0.000 0.278 182 K C -0.824 175.821 176.600 0.075 0.000 1.000 182 K CA 0.135 56.437 56.287 0.025 0.000 1.012 182 K CB 0.425 32.943 32.500 0.029 0.000 0.903 182 K HN 0.676 nan 8.250 nan 0.000 0.485 186 T N 0.255 114.837 114.554 0.047 0.000 2.746 186 T HA -0.187 4.190 4.350 0.046 0.000 0.267 186 T C 1.534 176.232 174.700 -0.002 0.000 1.039 186 T CA 2.028 64.153 62.100 0.041 0.000 1.142 186 T CB -0.203 68.665 68.868 0.000 0.000 0.866 186 T HN 0.358 nan 8.240 nan 0.000 0.444 187 Q N 1.354 121.148 119.800 -0.010 0.000 2.084 187 Q HA 0.069 4.437 4.340 0.046 0.000 0.202 187 Q C 2.368 178.367 176.000 -0.002 0.000 0.978 187 Q CA 1.850 57.637 55.803 -0.026 0.000 0.844 187 Q CB -0.897 27.835 28.738 -0.011 0.000 0.898 187 Q HN 0.509 nan 8.270 nan 0.000 0.426 188 A N -0.581 122.261 122.820 0.037 0.000 1.883 188 A HA -0.164 4.183 4.320 0.046 0.000 0.217 188 A C 2.298 179.928 177.584 0.077 0.000 1.186 188 A CA 1.906 53.983 52.037 0.067 0.000 0.624 188 A CB -0.975 18.085 19.000 0.099 0.000 0.822 188 A HN 0.261 nan 8.150 nan 0.000 0.444 189 V N 0.059 120.017 119.914 0.074 0.000 2.407 189 V HA -0.267 3.881 4.120 0.046 0.000 0.248 189 V C 2.404 178.485 176.094 -0.021 0.000 1.055 189 V CA 1.996 64.315 62.300 0.032 0.000 1.049 189 V CB -0.733 31.068 31.823 -0.037 0.000 0.662 189 V HN 0.565 nan 8.190 nan 0.000 0.455 190 I N -0.092 120.444 120.570 -0.056 0.000 2.286 190 I HA -0.259 3.938 4.170 0.046 0.000 0.248 190 I C 2.513 178.631 176.117 0.002 0.000 1.115 190 I CA 1.657 62.900 61.300 -0.095 0.000 1.392 190 I CB -0.346 37.467 38.000 -0.312 0.000 1.065 190 I HN 0.360 nan 8.210 nan 0.000 0.418 191 E N 0.552 120.767 120.200 0.025 0.000 2.106 191 E HA -0.181 4.197 4.350 0.046 0.000 0.192 191 E C 2.296 178.977 176.600 0.134 0.000 0.984 191 E CA 1.038 57.484 56.400 0.077 0.000 0.806 191 E CB -0.058 29.680 29.700 0.062 0.000 0.750 191 E HN 0.472 nan 8.360 nan 0.000 0.458 192 L N 0.371 121.684 121.223 0.150 0.000 2.056 192 L HA -0.149 4.218 4.340 0.046 0.000 0.207 192 L C 2.602 179.573 176.870 0.169 0.000 1.078 192 L CA 0.993 56.005 54.840 0.286 0.000 0.749 192 L CB -0.529 41.726 42.059 0.327 0.000 0.901 192 L HN 0.144 nan 8.230 nan 0.000 0.433 193 A N 0.241 123.038 122.820 -0.040 0.000 1.902 193 A HA -0.153 4.195 4.320 0.046 0.000 0.217 193 A C 2.546 180.018 177.584 -0.186 0.000 1.181 193 A CA 1.744 53.553 52.037 -0.379 0.000 0.623 193 A CB -0.699 17.776 19.000 -0.874 0.000 0.818 193 A HN 0.394 nan 8.150 nan 0.000 0.443 194 A N -0.357 122.519 122.820 0.094 0.000 1.933 194 A HA 0.187 4.535 4.320 0.046 0.000 0.218 194 A C 2.447 180.153 177.584 0.204 0.000 1.175 194 A CA 2.077 54.276 52.037 0.269 0.000 0.628 194 A CB -0.817 18.356 19.000 0.288 0.000 0.814 194 A HN 0.970 nan 8.150 nan 0.000 0.444 195 A N 0.081 123.024 122.820 0.206 0.000 1.874 195 A HA 0.017 4.364 4.320 0.046 0.000 0.214 195 A C 2.489 180.173 177.584 0.168 0.000 1.189 195 A CA 1.931 54.139 52.037 0.284 0.000 0.615 195 A CB -0.907 18.329 19.000 0.394 0.000 0.830 195 A HN 0.905 nan 8.150 nan 0.000 0.443 196 S N 0.001 115.677 115.700 -0.040 0.000 2.402 196 S HA -0.154 4.344 4.470 0.046 0.000 0.229 196 S C 1.911 176.518 174.600 0.012 0.000 1.021 196 S CA 1.419 59.406 58.200 -0.355 0.000 0.974 196 S CB -0.316 62.375 63.200 -0.849 0.000 0.800 196 S HN 0.569 nan 8.310 nan 0.000 0.484 197 K N 1.419 121.920 120.400 0.168 0.000 2.026 197 K HA -0.219 4.129 4.320 0.046 0.000 0.208 197 K C 1.911 178.518 176.600 0.011 0.000 1.048 197 K CA 1.964 58.356 56.287 0.175 0.000 0.929 197 K CB -0.497 32.156 32.500 0.255 0.000 0.713 197 K HN 0.434 nan 8.250 nan 0.000 0.439 198 D N -0.172 120.253 120.400 0.041 0.000 2.117 198 D HA -0.175 4.493 4.640 0.046 0.000 0.197 198 D C 2.084 178.279 176.300 -0.174 0.000 0.987 198 D CA 1.125 55.147 54.000 0.035 0.000 0.829 198 D CB 0.087 41.011 40.800 0.207 0.000 0.961 198 D HN 0.067 nan 8.370 nan 0.000 0.460 199 R N -1.148 119.068 120.500 -0.472 0.000 2.119 199 R HA -0.034 4.333 4.340 0.046 0.000 0.222 199 R C 1.140 176.803 176.300 -1.062 0.000 1.088 199 R CA 1.494 56.989 56.100 -1.008 0.000 0.984 199 R CB -0.377 29.011 30.300 -1.519 0.000 0.884 199 R HN 0.369 nan 8.270 nan 0.000 0.447 200 Y N -2.496 117.505 120.300 -0.498 0.000 2.430 200 Y HA 0.370 4.948 4.550 0.047 0.000 0.254 200 Y C 1.301 176.834 175.900 -0.610 0.000 1.088 200 Y CA 0.080 57.795 58.100 -0.641 0.000 1.267 200 Y CB 0.974 38.798 38.460 -1.060 0.000 1.204 200 Y HN 0.200 nan 8.280 nan 0.000 0.515 201 G N 0.250 108.845 108.800 -0.341 0.000 2.132 201 G HA2 -0.278 3.710 3.960 0.046 0.000 0.234 201 G HA3 -0.278 3.710 3.960 0.046 0.000 0.234 201 G C -0.176 174.610 174.900 -0.189 0.000 0.989 201 G CA -0.546 44.427 45.100 -0.211 0.000 0.676 201 G HN 0.100 nan 8.290 nan 0.000 0.522 202 F N 0.066 119.899 119.950 -0.195 0.000 2.602 202 F HA 0.450 5.004 4.527 0.046 0.000 0.367 202 F C 1.491 177.061 175.800 -0.383 0.000 1.126 202 F CA 0.492 58.255 58.000 -0.396 0.000 1.321 202 F CB 0.900 39.418 39.000 -0.804 0.000 1.094 202 F HN -0.043 nan 8.300 nan 0.000 0.594 203 K N 1.083 121.415 120.400 -0.114 0.000 2.438 203 K HA 0.226 4.573 4.320 0.046 0.000 0.205 203 K C -1.141 175.350 176.600 -0.183 0.000 1.033 203 K CA 0.063 56.291 56.287 -0.097 0.000 1.089 203 K CB 0.391 32.879 32.500 -0.020 0.000 0.857 203 K HN 0.458 nan 8.250 nan 0.000 0.522 204 D N -0.161 119.963 120.400 -0.460 0.000 2.966 204 D HA 0.240 4.908 4.640 0.046 0.000 0.222 204 D C -1.103 174.719 176.300 -0.797 0.000 1.292 204 D CA -0.407 53.344 54.000 -0.416 0.000 0.907 204 D CB 1.655 42.287 40.800 -0.280 0.000 1.621 204 D HN -0.151 nan 8.370 nan 0.000 0.557 205 F N 1.103 120.855 119.950 -0.330 0.000 2.569 205 F HA 0.338 4.892 4.527 0.046 0.000 0.312 205 F C 0.222 175.793 175.800 -0.382 0.000 1.109 205 F CA -0.898 56.859 58.000 -0.406 0.000 0.919 205 F CB 2.532 41.319 39.000 -0.355 0.000 1.211 205 F HN -0.032 nan 8.300 nan 0.000 0.446 206 K N 3.277 123.521 120.400 -0.260 0.000 2.244 206 K HA 0.682 5.030 4.320 0.046 0.000 0.260 206 K C -1.748 174.678 176.600 -0.290 0.000 0.951 206 K CA -0.821 55.242 56.287 -0.374 0.000 0.826 206 K CB 1.600 33.699 32.500 -0.667 0.000 1.108 206 K HN 0.652 nan 8.250 nan 0.000 0.433 207 L N 3.940 125.019 121.223 -0.241 0.000 2.275 207 L HA 0.394 4.761 4.340 0.046 0.000 0.288 207 L C -0.751 175.978 176.870 -0.234 0.000 1.046 207 L CA -0.286 54.418 54.840 -0.226 0.000 0.805 207 L CB 1.009 42.963 42.059 -0.174 0.000 1.193 207 L HN 0.569 nan 8.230 nan 0.000 0.426 208 K N 3.729 123.917 120.400 -0.354 0.000 2.349 208 K HA 0.578 4.926 4.320 0.046 0.000 0.288 208 K C 0.159 176.718 176.600 -0.068 0.000 1.058 208 K CA 0.309 56.424 56.287 -0.286 0.000 0.953 208 K CB 0.700 32.784 32.500 -0.693 0.000 0.997 208 K HN 0.786 nan 8.250 nan 0.000 0.477 209 G N 1.667 110.480 108.800 0.021 0.000 2.641 209 G HA2 0.464 4.452 3.960 0.046 0.000 0.239 209 G HA3 0.464 4.452 3.960 0.046 0.000 0.239 209 G C 0.267 175.258 174.900 0.152 0.000 1.402 209 G CA -0.590 44.602 45.100 0.153 0.000 1.046 209 G HN 1.143 nan 8.290 nan 0.000 0.565 210 G N -2.591 106.303 108.800 0.158 0.000 2.182 210 G HA2 -0.113 3.875 3.960 0.046 0.000 0.248 210 G HA3 -0.113 3.875 3.960 0.046 0.000 0.248 210 G C 0.468 175.451 174.900 0.137 0.000 1.042 210 G CA 0.653 45.836 45.100 0.137 0.000 0.775 210 G HN 1.136 nan 8.290 nan 0.000 0.501 211 V N -1.654 118.311 119.914 0.084 0.000 3.054 211 V HA 0.511 4.659 4.120 0.046 0.000 0.227 211 V C 1.188 177.044 176.094 -0.397 0.000 1.252 211 V CA 1.077 63.249 62.300 -0.213 0.000 1.279 211 V CB -0.233 31.378 31.823 -0.354 0.000 1.118 211 V HN 0.198 nan 8.190 nan 0.000 0.504 212 F N 0.267 120.207 119.950 -0.016 0.000 2.452 212 F HA 0.556 5.111 4.527 0.047 0.000 0.353 212 F C 0.590 176.435 175.800 0.075 0.000 1.089 212 F CA -1.208 56.774 58.000 -0.030 0.000 1.080 212 F CB 0.101 39.011 39.000 -0.149 0.000 1.399 212 F HN -0.090 nan 8.300 nan 0.000 0.492 213 E N 0.052 120.415 120.200 0.272 0.000 2.452 213 E HA 0.150 4.528 4.350 0.046 0.000 0.261 213 E C 1.222 177.912 176.600 0.151 0.000 0.987 213 E CA 0.643 57.135 56.400 0.152 0.000 0.926 213 E CB 0.401 30.145 29.700 0.074 0.000 0.934 213 E HN 0.734 nan 8.360 nan 0.000 0.452 214 G N 2.322 111.151 108.800 0.048 0.000 2.507 214 G HA2 -0.383 3.604 3.960 0.046 0.000 0.221 214 G HA3 -0.383 3.604 3.960 0.046 0.000 0.221 214 G C 1.556 176.430 174.900 -0.043 0.000 1.119 214 G CA 1.295 46.357 45.100 -0.064 0.000 0.751 214 G HN 0.589 nan 8.290 nan 0.000 0.574 215 S N 0.257 115.912 115.700 -0.074 0.000 2.383 215 S HA -0.060 4.438 4.470 0.046 0.000 0.227 215 S C 2.086 176.692 174.600 0.011 0.000 1.026 215 S CA 1.647 59.816 58.200 -0.052 0.000 0.981 215 S CB -0.264 62.898 63.200 -0.063 0.000 0.818 215 S HN 0.462 nan 8.310 nan 0.000 0.472 216 K N 1.286 121.703 120.400 0.028 0.000 2.057 216 K HA -0.131 4.217 4.320 0.046 0.000 0.207 216 K C 2.076 178.740 176.600 0.105 0.000 1.049 216 K CA 1.622 57.917 56.287 0.012 0.000 0.931 216 K CB -0.221 32.218 32.500 -0.100 0.000 0.714 216 K HN 0.579 nan 8.250 nan 0.000 0.440 217 E N 0.469 120.800 120.200 0.219 0.000 2.106 217 E HA -0.160 4.217 4.350 0.046 0.000 0.192 217 E C 1.974 178.702 176.600 0.214 0.000 0.984 217 E CA 0.834 57.428 56.400 0.323 0.000 0.806 217 E CB 0.012 29.990 29.700 0.463 0.000 0.750 217 E HN 0.275 nan 8.360 nan 0.000 0.458 218 I N 1.645 122.316 120.570 0.167 0.000 2.226 218 I HA -0.220 3.977 4.170 0.046 0.000 0.245 218 I C 1.678 177.840 176.117 0.075 0.000 1.100 218 I CA 1.405 62.773 61.300 0.115 0.000 1.374 218 I CB -0.960 37.079 38.000 0.065 0.000 1.057 218 I HN 0.029 nan 8.210 nan 0.000 0.413 219 D N 0.482 120.916 120.400 0.057 0.000 2.219 219 D HA -0.106 4.562 4.640 0.046 0.000 0.205 219 D C 2.160 178.484 176.300 0.039 0.000 0.970 219 D CA 1.153 55.174 54.000 0.036 0.000 0.851 219 D CB 0.053 40.861 40.800 0.014 0.000 0.943 219 D HN 0.287 nan 8.370 nan 0.000 0.488 220 T N -0.278 114.316 114.554 0.067 0.000 2.770 220 T HA -0.111 4.267 4.350 0.046 0.000 0.263 220 T C 2.249 176.964 174.700 0.024 0.000 1.039 220 T CA 1.578 63.711 62.100 0.055 0.000 1.142 220 T CB -0.453 68.486 68.868 0.119 0.000 0.868 220 T HN 0.154 nan 8.240 nan 0.000 0.435 221 V N 0.287 120.226 119.914 0.042 0.000 2.427 221 V HA -0.009 4.139 4.120 0.046 0.000 0.248 221 V C 2.301 178.417 176.094 0.038 0.000 1.051 221 V CA 1.098 63.415 62.300 0.029 0.000 1.048 221 V CB -1.156 30.690 31.823 0.037 0.000 0.666 221 V HN 0.423 nan 8.190 nan 0.000 0.456 222 I N 0.211 120.807 120.570 0.042 0.000 2.163 222 I HA -0.160 4.038 4.170 0.046 0.000 0.243 222 I C 2.935 179.076 176.117 0.040 0.000 1.085 222 I CA 1.835 63.158 61.300 0.040 0.000 1.347 222 I CB -0.395 37.625 38.000 0.034 0.000 1.044 222 I HN 0.295 nan 8.210 nan 0.000 0.408 223 E N 0.546 120.764 120.200 0.030 0.000 2.150 223 E HA -0.132 4.246 4.350 0.046 0.000 0.193 223 E C 2.305 178.925 176.600 0.033 0.000 0.985 223 E CA 0.970 57.389 56.400 0.032 0.000 0.814 223 E CB -0.259 29.430 29.700 -0.018 0.000 0.752 223 E HN 0.478 nan 8.360 nan 0.000 0.466 224 L N 0.695 121.931 121.223 0.021 0.000 2.056 224 L HA -0.160 4.207 4.340 0.046 0.000 0.207 224 L C 2.552 179.527 176.870 0.175 0.000 1.078 224 L CA 1.051 55.947 54.840 0.092 0.000 0.749 224 L CB -0.269 41.810 42.059 0.033 0.000 0.901 224 L HN 0.006 nan 8.230 nan 0.000 0.433 225 K N 0.623 121.089 120.400 0.111 0.000 2.044 225 K HA -0.215 4.132 4.320 0.046 0.000 0.210 225 K C 2.060 178.707 176.600 0.078 0.000 1.049 225 K CA 1.610 57.960 56.287 0.106 0.000 0.927 225 K CB -0.137 32.404 32.500 0.068 0.000 0.713 225 K HN 0.283 nan 8.250 nan 0.000 0.443 226 K N -0.530 119.905 120.400 0.058 0.000 2.032 226 K HA -0.168 4.180 4.320 0.046 0.000 0.209 226 K C 2.156 178.712 176.600 -0.074 0.000 1.048 226 K CA 1.420 57.716 56.287 0.016 0.000 0.927 226 K CB -0.287 32.244 32.500 0.052 0.000 0.712 226 K HN 0.424 nan 8.250 nan 0.000 0.441 227 H N -1.421 117.477 119.070 -0.286 0.000 2.428 227 H HA -0.024 4.560 4.556 0.046 0.000 0.296 227 H C 0.080 174.879 175.328 -0.882 0.000 1.062 227 H CA 0.796 56.448 56.048 -0.660 0.000 1.350 227 H CB 0.269 29.468 29.762 -0.937 0.000 1.403 227 H HN 0.065 nan 8.280 nan 0.000 0.533 228 F N 0.740 120.749 119.950 0.099 0.000 2.660 228 F HA 0.248 4.803 4.527 0.046 0.000 0.352 228 F C -1.844 174.000 175.800 0.073 0.000 1.257 228 F CA -2.046 56.006 58.000 0.087 0.000 1.200 228 F CB 1.374 40.439 39.000 0.109 0.000 1.473 228 F HN -0.061 nan 8.300 nan 0.000 0.561 229 P HA -0.112 nan 4.420 nan 0.000 0.223 229 P C 0.639 178.003 177.300 0.107 0.000 1.151 229 P CA 1.347 64.505 63.100 0.096 0.000 0.787 229 P CB 0.525 32.251 31.700 0.043 0.000 0.788 230 D N 0.133 120.612 120.400 0.132 0.000 2.183 230 D HA 0.053 4.721 4.640 0.046 0.000 0.205 230 D C 1.176 177.546 176.300 0.116 0.000 0.962 230 D CA 0.365 54.430 54.000 0.109 0.000 0.849 230 D CB -0.518 40.342 40.800 0.100 0.000 0.978 230 D HN 0.076 nan 8.370 nan 0.000 0.488 231 A N 1.095 124.021 122.820 0.177 0.000 2.520 231 A HA 0.119 4.467 4.320 0.046 0.000 0.235 231 A C 0.324 177.969 177.584 0.103 0.000 1.065 231 A CA 0.138 52.270 52.037 0.158 0.000 0.764 231 A CB 0.125 19.306 19.000 0.301 0.000 1.002 231 A HN 0.010 nan 8.150 nan 0.000 0.502 232 R N 0.543 121.063 120.500 0.033 0.000 2.234 232 R HA 0.465 4.833 4.340 0.046 0.000 0.324 232 R C -1.073 175.201 176.300 -0.045 0.000 1.054 232 R CA -0.018 56.073 56.100 -0.015 0.000 0.912 232 R CB 0.614 30.885 30.300 -0.049 0.000 1.030 232 R HN 0.595 nan 8.270 nan 0.000 0.455 233 I N 1.975 122.515 120.570 -0.051 0.000 2.412 233 I HA 0.362 4.560 4.170 0.046 0.000 0.296 233 I C 0.485 176.474 176.117 -0.213 0.000 0.987 233 I CA 0.031 61.282 61.300 -0.081 0.000 1.180 233 I CB 2.035 40.030 38.000 -0.008 0.000 1.340 233 I HN 0.706 nan 8.210 nan 0.000 0.455 234 T N 3.364 117.739 114.554 -0.297 0.000 2.804 234 T HA 0.853 5.230 4.350 0.046 0.000 0.290 234 T C -1.285 173.274 174.700 -0.236 0.000 1.099 234 T CA -0.844 61.018 62.100 -0.398 0.000 1.011 234 T CB 1.566 69.919 68.868 -0.858 0.000 1.291 234 T HN 0.418 nan 8.240 nan 0.000 0.523 235 L N 0.919 122.038 121.223 -0.172 0.000 2.464 235 L HA 0.704 5.071 4.340 0.046 0.000 0.266 235 L C -1.906 174.898 176.870 -0.109 0.000 0.965 235 L CA -0.305 54.475 54.840 -0.100 0.000 0.833 235 L CB 2.257 44.321 42.059 0.009 0.000 1.296 235 L HN 0.877 nan 8.230 nan 0.000 0.405 236 D N 5.644 125.975 120.400 -0.116 0.000 2.462 236 D HA 0.480 5.148 4.640 0.046 0.000 0.249 236 D C -2.256 173.958 176.300 -0.142 0.000 1.117 236 D CA -1.949 51.992 54.000 -0.097 0.000 0.900 236 D CB 1.877 42.672 40.800 -0.007 0.000 1.039 236 D HN 0.300 nan 8.370 nan 0.000 0.516 237 P HA 0.120 nan 4.420 nan 0.000 0.253 237 P C -0.372 176.760 177.300 -0.280 0.000 1.260 237 P CA -0.107 62.695 63.100 -0.497 0.000 0.800 237 P CB 0.036 30.872 31.700 -1.441 0.000 1.162 238 N N -0.608 118.033 118.700 -0.098 0.000 2.696 238 N HA -0.215 4.552 4.740 0.046 0.000 0.249 238 N C 1.145 176.647 175.510 -0.014 0.000 1.090 238 N CA 1.482 54.567 53.050 0.057 0.000 0.716 238 N CB -1.819 36.813 38.487 0.241 0.000 1.020 238 N HN 0.410 nan 8.380 nan 0.000 0.548 239 G N -0.964 107.740 108.800 -0.161 0.000 2.189 239 G HA2 -0.470 3.518 3.960 0.046 0.000 0.267 239 G HA3 -0.470 3.518 3.960 0.046 0.000 0.267 239 G C 1.370 176.213 174.900 -0.096 0.000 0.975 239 G CA 1.259 46.277 45.100 -0.136 0.000 0.644 239 G HN 1.111 nan 8.290 nan 0.000 0.537 240 C N -1.558 117.675 119.300 -0.111 0.000 2.430 240 C HA 0.263 4.750 4.460 0.046 0.000 0.288 240 C C 1.518 176.599 174.990 0.152 0.000 1.448 240 C CA -0.621 58.398 59.018 0.003 0.000 1.784 240 C CB -1.321 26.443 27.740 0.039 0.000 1.776 240 C HN 0.396 nan 8.230 nan 0.000 0.547 241 W N 2.970 124.273 121.300 0.006 0.000 2.202 241 W HA 0.474 5.163 4.660 0.047 0.000 0.332 241 W C 1.012 177.525 176.519 -0.010 0.000 1.263 241 W CA -0.626 56.720 57.345 0.000 0.000 1.223 241 W CB 0.006 29.468 29.460 0.003 0.000 1.128 241 W HN 0.427 nan 8.180 nan 0.000 0.573 242 S N 2.091 117.922 115.700 0.218 0.000 2.584 242 S HA 0.028 4.526 4.470 0.046 0.000 0.270 242 S C 0.969 175.651 174.600 0.136 0.000 1.346 242 S CA -0.543 57.727 58.200 0.117 0.000 1.018 242 S CB 0.840 64.076 63.200 0.060 0.000 0.899 242 S HN 0.438 nan 8.310 nan 0.000 0.542 243 L N 1.231 122.508 121.223 0.090 0.000 1.989 243 L HA -0.067 4.301 4.340 0.046 0.000 0.211 243 L C 1.851 178.795 176.870 0.122 0.000 1.071 243 L CA 2.206 57.113 54.840 0.112 0.000 0.749 243 L CB -1.419 40.669 42.059 0.048 0.000 0.890 243 L HN 0.811 nan 8.230 nan 0.000 0.431 244 D N -0.605 119.832 120.400 0.061 0.000 2.144 244 D HA -0.224 4.444 4.640 0.046 0.000 0.199 244 D C 2.125 178.443 176.300 0.031 0.000 0.984 244 D CA 1.395 55.419 54.000 0.040 0.000 0.834 244 D CB 0.004 40.809 40.800 0.008 0.000 0.955 244 D HN 0.593 nan 8.370 nan 0.000 0.465 245 E N 0.302 120.513 120.200 0.017 0.000 2.085 245 E HA -0.186 4.192 4.350 0.046 0.000 0.194 245 E C 1.959 178.501 176.600 -0.096 0.000 0.994 245 E CA 1.255 57.611 56.400 -0.073 0.000 0.801 245 E CB -0.038 29.600 29.700 -0.103 0.000 0.743 245 E HN 0.189 nan 8.360 nan 0.000 0.453 246 A N 0.912 123.800 122.820 0.114 0.000 1.877 246 A HA -0.181 4.167 4.320 0.046 0.000 0.216 246 A C 2.198 179.981 177.584 0.330 0.000 1.186 246 A CA 1.553 53.782 52.037 0.319 0.000 0.620 246 A CB -0.713 18.566 19.000 0.465 0.000 0.822 246 A HN 0.361 nan 8.150 nan 0.000 0.443 247 I N -0.604 120.125 120.570 0.264 0.000 2.099 247 I HA -0.328 3.870 4.170 0.046 0.000 0.239 247 I C 2.837 178.994 176.117 0.066 0.000 1.066 247 I CA 1.605 62.999 61.300 0.157 0.000 1.324 247 I CB -0.449 37.599 38.000 0.081 0.000 1.037 247 I HN 0.388 nan 8.210 nan 0.000 0.401 248 Q N 0.359 120.171 119.800 0.020 0.000 2.135 248 Q HA -0.197 4.171 4.340 0.046 0.000 0.204 248 Q C 2.394 178.377 176.000 -0.028 0.000 0.981 248 Q CA 1.558 57.350 55.803 -0.018 0.000 0.856 248 Q CB -0.244 28.468 28.738 -0.043 0.000 0.902 248 Q HN 0.574 nan 8.270 nan 0.000 0.425 249 L N -0.896 120.295 121.223 -0.054 0.000 2.056 249 L HA -0.175 4.192 4.340 0.046 0.000 0.207 249 L C 2.297 179.188 176.870 0.036 0.000 1.078 249 L CA 0.850 55.641 54.840 -0.081 0.000 0.749 249 L CB -0.214 41.662 42.059 -0.306 0.000 0.901 249 L HN 0.208 nan 8.230 nan 0.000 0.433 250 C N -1.120 118.260 119.300 0.133 0.000 2.697 250 C HA 0.063 4.551 4.460 0.046 0.000 0.267 250 C C 2.495 177.533 174.990 0.080 0.000 1.278 250 C CA -0.589 58.534 59.018 0.176 0.000 1.708 250 C CB -0.433 27.526 27.740 0.364 0.000 1.860 250 C HN 0.308 nan 8.230 nan 0.000 0.589 251 K N 1.609 122.031 120.400 0.037 0.000 2.063 251 K HA -0.103 4.245 4.320 0.046 0.000 0.208 251 K C 1.572 178.171 176.600 -0.002 0.000 1.048 251 K CA 1.524 57.808 56.287 -0.004 0.000 0.928 251 K CB -0.465 32.028 32.500 -0.012 0.000 0.713 251 K HN 0.528 nan 8.250 nan 0.000 0.442 252 G N 0.216 109.023 108.800 0.011 0.000 4.291 252 G HA2 0.287 4.275 3.960 0.046 0.000 0.304 252 G HA3 0.287 4.275 3.960 0.046 0.000 0.304 252 G C 0.436 175.350 174.900 0.022 0.000 1.264 252 G CA -0.354 44.753 45.100 0.011 0.000 1.039 252 G HN 0.099 nan 8.290 nan 0.000 0.578 253 L N -0.290 120.954 121.223 0.034 0.000 3.066 253 L HA 0.216 4.583 4.340 0.046 0.000 0.265 253 L C 1.412 178.311 176.870 0.048 0.000 1.232 253 L CA -0.235 54.633 54.840 0.048 0.000 1.031 253 L CB 0.132 42.234 42.059 0.072 0.000 1.379 253 L HN 0.217 nan 8.230 nan 0.000 0.563 254 N N 0.656 119.378 118.700 0.037 0.000 2.223 254 N HA -0.149 4.619 4.740 0.046 0.000 0.185 254 N C 0.622 176.154 175.510 0.038 0.000 1.016 254 N CA 1.277 54.349 53.050 0.038 0.000 0.863 254 N CB 0.301 38.805 38.487 0.028 0.000 0.983 254 N HN 0.386 nan 8.380 nan 0.000 0.429 255 D N 0.160 120.579 120.400 0.032 0.000 2.340 255 D HA 0.046 4.714 4.640 0.046 0.000 0.220 255 D C 1.701 178.022 176.300 0.035 0.000 1.039 255 D CA 0.157 54.176 54.000 0.032 0.000 0.866 255 D CB 0.636 41.452 40.800 0.026 0.000 0.913 255 D HN 0.060 nan 8.370 nan 0.000 0.523 256 V N 0.072 120.009 119.914 0.038 0.000 2.602 256 V HA 0.106 4.253 4.120 0.046 0.000 0.235 256 V C 1.114 177.228 176.094 0.033 0.000 1.087 256 V CA 0.277 62.600 62.300 0.039 0.000 1.117 256 V CB 0.285 32.134 31.823 0.044 0.000 0.820 256 V HN 0.007 nan 8.190 nan 0.000 0.490 257 L N 0.367 121.614 121.223 0.039 0.000 2.350 257 L HA 0.241 4.608 4.340 0.046 0.000 0.275 257 L C 1.421 178.299 176.870 0.014 0.000 1.099 257 L CA 0.198 55.050 54.840 0.020 0.000 0.808 257 L CB 1.466 43.562 42.059 0.062 0.000 1.149 257 L HN 0.161 nan 8.230 nan 0.000 0.442 258 T N 0.945 115.468 114.554 -0.051 0.000 2.939 258 T HA 0.077 4.454 4.350 0.046 0.000 0.254 258 T C -0.504 174.252 174.700 0.094 0.000 1.041 258 T CA 0.881 62.973 62.100 -0.014 0.000 1.142 258 T CB 0.071 68.891 68.868 -0.081 0.000 0.874 258 T HN 0.588 nan 8.240 nan 0.000 0.452 259 Y N -1.364 118.956 120.300 0.033 0.000 2.670 259 Y HA 0.744 5.322 4.550 0.046 0.000 0.334 259 Y C -1.457 174.483 175.900 0.067 0.000 1.185 259 Y CA -2.264 55.869 58.100 0.055 0.000 1.053 259 Y CB 0.954 39.432 38.460 0.030 0.000 1.298 259 Y HN -0.100 nan 8.280 nan 0.000 0.459 260 A N 1.586 124.633 122.820 0.378 0.000 2.287 260 A HA 0.499 4.847 4.320 0.046 0.000 0.317 260 A C -0.892 176.827 177.584 0.225 0.000 1.220 260 A CA -0.621 51.566 52.037 0.251 0.000 0.835 260 A CB 0.867 20.042 19.000 0.292 0.000 1.180 260 A HN 0.745 nan 8.150 nan 0.000 0.500 261 E N 2.875 123.168 120.200 0.156 0.000 2.175 261 E HA 0.266 4.644 4.350 0.046 0.000 0.278 261 E C -0.833 175.748 176.600 -0.031 0.000 0.969 261 E CA -0.586 55.879 56.400 0.109 0.000 0.796 261 E CB 0.466 30.266 29.700 0.167 0.000 1.104 261 E HN 0.647 nan 8.360 nan 0.000 0.395 262 D N 5.218 125.595 120.400 -0.039 0.000 2.745 262 D HA -0.169 4.499 4.640 0.046 0.000 0.225 262 D C -1.695 174.469 176.300 -0.227 0.000 1.212 262 D CA 0.344 54.292 54.000 -0.085 0.000 0.632 262 D CB -0.489 40.311 40.800 0.000 0.000 0.994 262 D HN 0.511 nan 8.370 nan 0.000 0.407 263 P HA -0.122 nan 4.420 nan 0.000 0.217 263 P C 0.728 177.816 177.300 -0.353 0.000 1.150 263 P CA 1.091 63.886 63.100 -0.507 0.000 0.832 263 P CB 0.133 31.436 31.700 -0.663 0.000 0.787 264 C N -1.956 117.194 119.300 -0.251 0.000 2.782 264 C HA 0.779 5.266 4.460 0.046 0.000 0.328 264 C C -0.341 174.625 174.990 -0.041 0.000 1.145 264 C CA -1.165 57.808 59.018 -0.076 0.000 1.358 264 C CB 0.446 28.198 27.740 0.021 0.000 1.841 264 C HN 0.043 nan 8.230 nan 0.000 0.477 265 I N 0.897 121.463 120.570 -0.006 0.000 3.522 265 I HA 0.715 4.913 4.170 0.046 0.000 0.292 265 I C 1.181 177.312 176.117 0.024 0.000 1.147 265 I CA -0.495 60.809 61.300 0.007 0.000 1.032 265 I CB 1.303 39.298 38.000 -0.008 0.000 1.337 265 I HN 1.053 nan 8.210 nan 0.000 0.496 266 G N 1.865 110.680 108.800 0.025 0.000 2.224 266 G HA2 0.263 4.251 3.960 0.046 0.000 0.239 266 G HA3 0.263 4.251 3.960 0.046 0.000 0.239 266 G C -0.662 174.262 174.900 0.039 0.000 1.240 266 G CA 0.176 45.303 45.100 0.045 0.000 0.896 266 G HN 0.693 nan 8.290 nan 0.000 0.496 267 E N 0.868 121.115 120.200 0.078 0.000 2.352 267 E HA 0.314 4.691 4.350 0.046 0.000 0.280 267 E C -0.107 176.580 176.600 0.146 0.000 0.930 267 E CA -1.097 55.344 56.400 0.068 0.000 0.765 267 E CB 0.795 30.517 29.700 0.035 0.000 1.219 267 E HN 0.426 nan 8.360 nan 0.000 0.434 268 N N 1.100 119.868 118.700 0.114 0.000 2.721 268 N HA -0.250 4.517 4.740 0.046 0.000 0.249 268 N C 0.751 176.377 175.510 0.193 0.000 1.072 268 N CA 1.274 54.415 53.050 0.151 0.000 0.710 268 N CB -1.080 37.508 38.487 0.168 0.000 0.993 268 N HN 1.093 nan 8.380 nan 0.000 0.547 269 G N -2.695 106.163 108.800 0.096 0.000 2.175 269 G HA2 -0.360 3.628 3.960 0.046 0.000 0.244 269 G HA3 -0.360 3.628 3.960 0.046 0.000 0.244 269 G C -0.118 174.713 174.900 -0.114 0.000 0.982 269 G CA 0.257 45.337 45.100 -0.034 0.000 0.641 269 G HN 0.492 nan 8.290 nan 0.000 0.527 270 Y N 2.113 122.410 120.300 -0.006 0.000 2.310 270 Y HA 0.541 5.119 4.550 0.046 0.000 0.326 270 Y C 1.259 177.159 175.900 -0.001 0.000 1.151 270 Y CA -0.148 57.953 58.100 0.002 0.000 1.195 270 Y CB 1.419 39.889 38.460 0.017 0.000 1.210 270 Y HN 0.329 nan 8.280 nan 0.000 0.483 271 S N 0.536 116.311 115.700 0.126 0.000 2.645 271 S HA 0.288 4.786 4.470 0.046 0.000 0.266 271 S C 1.388 176.050 174.600 0.103 0.000 1.258 271 S CA -0.375 57.871 58.200 0.077 0.000 0.990 271 S CB 1.200 64.423 63.200 0.039 0.000 0.967 271 S HN 0.941 nan 8.310 nan 0.000 0.556 272 G N 0.771 109.617 108.800 0.076 0.000 2.440 272 G HA2 -0.204 3.784 3.960 0.046 0.000 0.218 272 G HA3 -0.204 3.784 3.960 0.046 0.000 0.218 272 G C 1.517 176.477 174.900 0.100 0.000 1.154 272 G CA 0.549 45.695 45.100 0.076 0.000 0.767 272 G HN 0.783 nan 8.290 nan 0.000 0.552 273 R N 0.198 120.768 120.500 0.116 0.000 2.081 273 R HA -0.013 4.355 4.340 0.046 0.000 0.235 273 R C 2.521 178.905 176.300 0.141 0.000 1.131 273 R CA 1.433 57.615 56.100 0.136 0.000 0.960 273 R CB -0.326 30.069 30.300 0.158 0.000 0.856 273 R HN 0.421 nan 8.270 nan 0.000 0.436 274 E N 0.186 120.472 120.200 0.145 0.000 2.051 274 E HA -0.131 4.247 4.350 0.046 0.000 0.192 274 E C 0.752 177.453 176.600 0.168 0.000 0.991 274 E CA 0.678 57.185 56.400 0.179 0.000 0.799 274 E CB 0.117 29.959 29.700 0.236 0.000 0.748 274 E HN 0.084 nan 8.360 nan 0.000 0.449 278 E N -0.388 119.890 120.200 0.131 0.000 2.085 278 E HA -0.175 4.202 4.350 0.046 0.000 0.194 278 E C 1.656 178.326 176.600 0.117 0.000 0.994 278 E CA 1.656 58.112 56.400 0.094 0.000 0.801 278 E CB -0.241 29.491 29.700 0.053 0.000 0.743 278 E HN 0.658 nan 8.360 nan 0.000 0.453 279 F N 1.824 121.800 119.950 0.043 0.000 2.095 279 F HA -0.237 4.319 4.527 0.047 0.000 0.298 279 F C 2.487 178.324 175.800 0.061 0.000 1.104 279 F CA 1.758 59.793 58.000 0.059 0.000 1.232 279 F CB -0.015 39.034 39.000 0.083 0.000 0.987 279 F HN -0.203 nan 8.300 nan 0.000 0.475 280 R N 0.116 120.666 120.500 0.084 0.000 2.092 280 R HA -0.177 4.191 4.340 0.046 0.000 0.231 280 R C 2.447 178.689 176.300 -0.097 0.000 1.119 280 R CA 1.523 57.610 56.100 -0.021 0.000 0.970 280 R CB -0.294 30.093 30.300 0.144 0.000 0.864 280 R HN 0.264 nan 8.270 nan 0.000 0.440 281 R N 0.210 120.686 120.500 -0.039 0.000 2.093 281 R HA 0.017 4.384 4.340 0.046 0.000 0.224 281 R C 1.988 178.246 176.300 -0.070 0.000 1.101 281 R CA 1.280 57.362 56.100 -0.030 0.000 0.979 281 R CB 0.097 30.402 30.300 0.008 0.000 0.877 281 R HN 0.159 nan 8.270 nan 0.000 0.441 282 R N -1.124 119.311 120.500 -0.108 0.000 2.210 282 R HA 0.042 4.409 4.340 0.046 0.000 0.203 282 R C 1.553 177.748 176.300 -0.176 0.000 1.010 282 R CA 1.506 57.538 56.100 -0.114 0.000 1.008 282 R CB 0.341 30.595 30.300 -0.076 0.000 0.923 282 R HN 0.400 nan 8.270 nan 0.000 0.469 283 T N -4.646 109.723 114.554 -0.309 0.000 3.038 283 T HA 0.197 4.574 4.350 0.046 0.000 0.244 283 T C 1.472 176.052 174.700 -0.201 0.000 1.016 283 T CA 0.590 62.492 62.100 -0.330 0.000 1.098 283 T CB 0.779 69.238 68.868 -0.681 0.000 0.954 283 T HN 0.256 nan 8.240 nan 0.000 0.469 284 G N 1.793 110.487 108.800 -0.177 0.000 2.136 284 G HA2 -0.147 3.840 3.960 0.046 0.000 0.242 284 G HA3 -0.147 3.840 3.960 0.046 0.000 0.242 284 G C -0.053 174.822 174.900 -0.042 0.000 0.989 284 G CA 0.066 45.118 45.100 -0.079 0.000 0.682 284 G HN 0.595 nan 8.290 nan 0.000 0.522 285 I N 1.190 121.720 120.570 -0.067 0.000 2.321 285 I HA 0.291 4.489 4.170 0.046 0.000 0.291 285 I C -1.954 174.250 176.117 0.146 0.000 0.998 285 I CA -2.630 58.700 61.300 0.050 0.000 1.227 285 I CB 1.019 39.074 38.000 0.092 0.000 1.368 285 I HN -0.182 nan 8.210 nan 0.000 0.466 286 P HA -0.013 nan 4.420 nan 0.000 0.261 286 P C -0.197 177.251 177.300 0.246 0.000 1.173 286 P CA 0.402 63.608 63.100 0.177 0.000 0.760 286 P CB 0.208 32.019 31.700 0.184 0.000 0.783 287 T N 0.359 115.026 114.554 0.188 0.000 2.795 287 T HA 0.732 5.110 4.350 0.046 0.000 0.282 287 T C -0.135 174.560 174.700 -0.009 0.000 0.980 287 T CA -0.894 61.308 62.100 0.170 0.000 1.012 287 T CB 1.537 70.523 68.868 0.196 0.000 0.936 287 T HN 0.360 nan 8.240 nan 0.000 0.457 288 A N 2.250 125.028 122.820 -0.070 0.000 2.306 288 A HA 0.849 5.196 4.320 0.046 0.000 0.330 288 A C 0.253 177.802 177.584 -0.059 0.000 1.146 288 A CA -0.770 51.127 52.037 -0.233 0.000 0.827 288 A CB 1.525 20.226 19.000 -0.499 0.000 1.178 288 A HN 0.937 nan 8.150 nan 0.000 0.490 289 T N -0.247 114.277 114.554 -0.050 0.000 2.883 289 T HA 0.621 4.998 4.350 0.046 0.000 0.301 289 T C -0.678 174.060 174.700 0.063 0.000 1.158 289 T CA -0.484 61.634 62.100 0.030 0.000 1.007 289 T CB 1.100 70.008 68.868 0.067 0.000 1.186 289 T HN 1.188 nan 8.240 nan 0.000 0.499 293 A N 1.995 124.941 122.820 0.211 0.000 2.943 293 A HA 0.636 4.984 4.320 0.046 0.000 0.327 293 A C 0.676 178.434 177.584 0.290 0.000 1.141 293 A CA 0.356 52.535 52.037 0.237 0.000 0.773 293 A CB -0.096 19.041 19.000 0.229 0.000 1.143 293 A HN 0.406 nan 8.150 nan 0.000 0.463 294 T N -1.813 112.787 114.554 0.077 0.000 3.037 294 T HA 0.152 4.529 4.350 0.046 0.000 0.252 294 T C 0.623 174.772 174.700 -0.918 0.000 1.073 294 T CA 0.869 62.829 62.100 -0.234 0.000 1.091 294 T CB -0.434 68.127 68.868 -0.511 0.000 0.935 294 T HN 0.714 nan 8.240 nan 0.000 0.488 295 N N -1.622 116.678 118.700 -0.668 0.000 3.102 295 N HA 0.400 5.168 4.740 0.046 0.000 0.299 295 N C -0.286 175.075 175.510 -0.248 0.000 1.482 295 N CA -1.222 51.301 53.050 -0.878 0.000 0.785 295 N CB 0.007 38.256 38.487 -0.397 0.000 1.680 295 N HN 0.048 nan 8.380 nan 0.000 0.594 296 W N -0.505 120.839 121.300 0.072 0.000 2.436 296 W HA 0.193 4.878 4.660 0.042 0.000 0.284 296 W C 2.450 179.055 176.519 0.144 0.000 1.225 296 W CA 0.446 57.920 57.345 0.215 0.000 1.271 296 W CB -0.015 29.551 29.460 0.176 0.000 1.114 296 W HN 0.541 nan 8.180 nan 0.000 0.559 297 R N 1.233 121.952 120.500 0.364 0.000 2.070 297 R HA -0.121 4.247 4.340 0.046 0.000 0.233 297 R C 0.752 177.189 176.300 0.228 0.000 1.137 297 R CA 1.327 57.580 56.100 0.254 0.000 0.945 297 R CB -0.364 30.083 30.300 0.246 0.000 0.845 297 R HN 0.166 nan 8.270 nan 0.000 0.430 301 H N 1.516 120.684 119.070 0.165 0.000 2.423 301 H HA 0.108 4.690 4.556 0.044 0.000 0.297 301 H C 2.338 177.748 175.328 0.137 0.000 1.075 301 H CA 1.717 57.845 56.048 0.133 0.000 1.342 301 H CB -0.568 29.261 29.762 0.111 0.000 1.395 301 H HN 0.664 nan 8.280 nan 0.000 0.530 302 A N 1.830 124.798 122.820 0.247 0.000 1.865 302 A HA -0.082 4.266 4.320 0.046 0.000 0.217 302 A C 1.805 179.495 177.584 0.178 0.000 1.191 302 A CA 0.635 52.791 52.037 0.199 0.000 0.623 302 A CB -0.755 18.356 19.000 0.185 0.000 0.826 302 A HN 0.174 nan 8.150 nan 0.000 0.444 306 Q N -0.003 119.865 119.800 0.113 0.000 2.481 306 Q HA -0.175 4.193 4.340 0.046 0.000 0.283 306 Q C 0.866 176.935 176.000 0.114 0.000 1.292 306 Q CA 0.953 56.817 55.803 0.102 0.000 0.819 306 Q CB -2.042 26.744 28.738 0.079 0.000 1.202 306 Q HN 0.449 nan 8.270 nan 0.000 0.446 307 S N -1.048 114.730 115.700 0.130 0.000 2.489 307 S HA 0.101 4.598 4.470 0.046 0.000 0.228 307 S C 0.966 175.644 174.600 0.130 0.000 0.995 307 S CA 0.804 59.087 58.200 0.138 0.000 0.934 307 S CB 0.333 63.619 63.200 0.144 0.000 0.771 307 S HN 0.423 nan 8.310 nan 0.000 0.522 308 V N -1.315 118.667 119.914 0.114 0.000 2.841 308 V HA 0.573 4.721 4.120 0.046 0.000 0.310 308 V C -0.467 175.671 176.094 0.073 0.000 1.090 308 V CA -0.862 61.490 62.300 0.087 0.000 0.930 308 V CB 2.094 33.962 31.823 0.074 0.000 1.014 308 V HN -0.101 nan 8.190 nan 0.000 0.425 309 D N 1.751 122.175 120.400 0.040 0.000 2.455 309 D HA 0.352 5.020 4.640 0.046 0.000 0.228 309 D C 0.272 176.555 176.300 -0.029 0.000 1.070 309 D CA 0.990 55.005 54.000 0.025 0.000 0.881 309 D CB 1.473 42.291 40.800 0.031 0.000 1.087 309 D HN 0.573 nan 8.370 nan 0.000 0.498 310 I N 2.333 122.840 120.570 -0.105 0.000 2.714 310 I HA 0.202 4.400 4.170 0.046 0.000 0.276 310 I C -2.765 173.228 176.117 -0.206 0.000 1.196 310 I CA -1.769 59.407 61.300 -0.207 0.000 1.068 310 I CB 2.329 40.062 38.000 -0.445 0.000 1.291 310 I HN -0.376 nan 8.210 nan 0.000 0.530 311 P HA 0.236 nan 4.420 nan 0.000 0.276 311 P C -0.830 176.324 177.300 -0.245 0.000 1.235 311 P CA 0.017 63.041 63.100 -0.127 0.000 0.772 311 P CB 0.588 32.235 31.700 -0.089 0.000 0.871 312 L N 2.445 123.523 121.223 -0.242 0.000 2.265 312 L HA 0.693 5.061 4.340 0.046 0.000 0.289 312 L C 0.378 177.095 176.870 -0.256 0.000 1.033 312 L CA -0.767 53.863 54.840 -0.351 0.000 0.814 312 L CB 1.231 43.161 42.059 -0.214 0.000 1.203 312 L HN 0.279 nan 8.230 nan 0.000 0.423 313 A N 2.157 124.753 122.820 -0.374 0.000 2.399 313 A HA 0.294 4.642 4.320 0.046 0.000 0.327 313 A C -0.505 177.051 177.584 -0.046 0.000 1.367 313 A CA -0.542 51.201 52.037 -0.490 0.000 0.842 313 A CB 0.272 18.763 19.000 -0.850 0.000 1.142 313 A HN 0.660 nan 8.150 nan 0.000 0.495 314 D N 3.838 124.350 120.400 0.187 0.000 2.401 314 D HA 0.140 4.807 4.640 0.046 0.000 0.254 314 D C -1.470 175.018 176.300 0.313 0.000 1.192 314 D CA -1.479 52.600 54.000 0.131 0.000 0.885 314 D CB 1.372 41.961 40.800 -0.351 0.000 1.147 314 D HN 0.182 nan 8.370 nan 0.000 0.478 315 P HA -0.137 nan 4.420 nan 0.000 0.216 315 P C 0.676 178.052 177.300 0.127 0.000 1.150 315 P CA 1.339 64.531 63.100 0.153 0.000 0.837 315 P CB 0.125 31.828 31.700 0.006 0.000 0.786 316 H N -2.481 116.716 119.070 0.212 0.000 2.422 316 H HA -0.101 4.482 4.556 0.045 0.000 0.298 316 H C 1.504 177.105 175.328 0.455 0.000 1.098 316 H CA 1.232 57.447 56.048 0.278 0.000 1.315 316 H CB -0.672 29.245 29.762 0.259 0.000 1.382 316 H HN 0.127 nan 8.280 nan 0.000 0.523 317 F N -2.088 118.035 119.950 0.287 0.000 2.262 317 F HA 0.027 4.587 4.527 0.055 0.000 0.292 317 F C 1.134 176.922 175.800 -0.020 0.000 1.081 317 F CA 0.270 58.330 58.000 0.100 0.000 1.355 317 F CB -0.802 38.276 39.000 0.130 0.000 1.069 317 F HN 0.161 nan 8.300 nan 0.000 0.506 318 W N 0.929 122.377 121.300 0.247 0.000 3.220 318 W HA 0.264 4.958 4.660 0.058 0.000 0.328 318 W C 0.402 177.001 176.519 0.133 0.000 1.205 318 W CA 0.954 58.386 57.345 0.145 0.000 1.773 318 W CB -0.429 29.096 29.460 0.109 0.000 1.086 318 W HN 0.067 nan 8.180 nan 0.000 0.622 319 T N -2.500 112.226 114.554 0.287 0.000 0.541 319 T HA -0.301 4.077 4.350 0.046 0.000 0.774 319 T C 0.344 175.155 174.700 0.185 0.000 0.992 319 T CA 0.284 62.493 62.100 0.181 0.000 4.077 319 T CB -0.662 68.299 68.868 0.155 0.000 2.303 319 T HN -0.053 nan 8.240 nan 0.000 0.398 320 L N 2.434 123.720 121.223 0.105 0.000 2.046 320 L HA 0.029 4.396 4.340 0.046 0.000 0.208 320 L C 3.285 180.201 176.870 0.076 0.000 1.077 320 L CA 2.703 57.590 54.840 0.077 0.000 0.747 320 L CB -1.235 40.846 42.059 0.036 0.000 0.896 320 L HN 1.126 nan 8.230 nan 0.000 0.432 321 T N -3.361 111.248 114.554 0.091 0.000 2.737 321 T HA -0.076 4.302 4.350 0.046 0.000 0.265 321 T C 2.067 176.851 174.700 0.140 0.000 1.038 321 T CA 0.877 63.028 62.100 0.085 0.000 1.144 321 T CB -1.311 67.607 68.868 0.083 0.000 0.866 321 T HN 0.319 nan 8.240 nan 0.000 0.434 322 G N 2.002 110.948 108.800 0.243 0.000 2.586 322 G HA2 -0.107 3.881 3.960 0.046 0.000 0.218 322 G HA3 -0.107 3.881 3.960 0.046 0.000 0.218 322 G C 2.004 177.085 174.900 0.301 0.000 1.216 322 G CA 1.494 46.843 45.100 0.415 0.000 0.786 322 G HN 0.791 nan 8.290 nan 0.000 0.583 323 A N 0.240 123.186 122.820 0.210 0.000 1.986 323 A HA -0.068 4.279 4.320 0.046 0.000 0.220 323 A C 2.701 180.146 177.584 -0.232 0.000 1.171 323 A CA 2.500 54.533 52.037 -0.005 0.000 0.640 323 A CB -0.605 18.485 19.000 0.150 0.000 0.811 323 A HN 0.360 nan 8.150 nan 0.000 0.451 324 S N -0.881 114.727 115.700 -0.154 0.000 2.355 324 S HA -0.125 4.373 4.470 0.046 0.000 0.222 324 S C 2.070 176.534 174.600 -0.227 0.000 1.031 324 S CA 1.202 59.243 58.200 -0.265 0.000 0.993 324 S CB -0.287 62.830 63.200 -0.138 0.000 0.859 324 S HN 0.632 nan 8.310 nan 0.000 0.453 325 R N 0.520 120.997 120.500 -0.038 0.000 2.096 325 R HA -0.063 4.305 4.340 0.046 0.000 0.235 325 R C 2.190 178.539 176.300 0.081 0.000 1.127 325 R CA 1.245 57.377 56.100 0.053 0.000 0.968 325 R CB -0.586 29.838 30.300 0.207 0.000 0.861 325 R HN 0.267 nan 8.270 nan 0.000 0.440 326 V N 0.861 120.783 119.914 0.014 0.000 2.295 326 V HA -0.251 3.897 4.120 0.046 0.000 0.246 326 V C 2.479 178.386 176.094 -0.313 0.000 1.049 326 V CA 1.921 64.093 62.300 -0.213 0.000 1.024 326 V CB -0.800 30.662 31.823 -0.602 0.000 0.648 326 V HN 0.399 nan 8.190 nan 0.000 0.447 327 A N -0.473 121.961 122.820 -0.643 0.000 1.892 327 A HA -0.340 4.007 4.320 0.046 0.000 0.218 327 A C 2.197 179.562 177.584 -0.364 0.000 1.188 327 A CA 2.338 53.876 52.037 -0.833 0.000 0.631 327 A CB -0.579 17.656 19.000 -1.275 0.000 0.822 327 A HN 0.644 nan 8.150 nan 0.000 0.447 328 Q N -1.195 118.435 119.800 -0.284 0.000 2.084 328 Q HA -0.137 4.231 4.340 0.046 0.000 0.202 328 Q C 2.148 178.050 176.000 -0.163 0.000 0.978 328 Q CA 1.429 57.124 55.803 -0.180 0.000 0.844 328 Q CB -0.354 28.297 28.738 -0.146 0.000 0.898 328 Q HN 0.624 nan 8.270 nan 0.000 0.426 329 L N 0.313 121.418 121.223 -0.197 0.000 2.042 329 L HA -0.211 4.157 4.340 0.046 0.000 0.210 329 L C 2.176 178.899 176.870 -0.244 0.000 1.076 329 L CA 1.663 56.303 54.840 -0.333 0.000 0.749 329 L CB -0.478 41.389 42.059 -0.320 0.000 0.893 329 L HN 0.286 nan 8.230 nan 0.000 0.432 330 C N -0.344 118.895 119.300 -0.102 0.000 2.413 330 C HA -0.166 4.322 4.460 0.046 0.000 0.277 330 C C 2.636 177.663 174.990 0.062 0.000 1.228 330 C CA 1.271 60.303 59.018 0.025 0.000 1.731 330 C CB -1.468 26.314 27.740 0.071 0.000 2.042 330 C HN 0.743 nan 8.230 nan 0.000 0.468 331 N N 0.804 119.518 118.700 0.022 0.000 2.205 331 N HA -0.139 4.629 4.740 0.046 0.000 0.186 331 N C 1.651 177.208 175.510 0.078 0.000 1.015 331 N CA 1.467 54.542 53.050 0.043 0.000 0.862 331 N CB -0.231 38.261 38.487 0.009 0.000 0.986 331 N HN 0.487 nan 8.380 nan 0.000 0.429 332 E N -1.603 118.641 120.200 0.072 0.000 2.299 332 E HA -0.063 4.315 4.350 0.046 0.000 0.193 332 E C 0.558 177.413 176.600 0.426 0.000 0.998 332 E CA 0.467 56.966 56.400 0.164 0.000 0.851 332 E CB -0.122 29.626 29.700 0.080 0.000 0.795 332 E HN 0.558 nan 8.360 nan 0.000 0.492 333 W N 0.201 121.520 121.300 0.032 0.000 3.132 333 W HA 0.333 5.020 4.660 0.046 0.000 0.364 333 W C 1.323 177.862 176.519 0.034 0.000 1.129 333 W CA 0.301 57.668 57.345 0.036 0.000 1.815 333 W CB 0.403 29.892 29.460 0.048 0.000 1.099 333 W HN 0.203 nan 8.180 nan 0.000 0.605 334 G N 0.152 109.089 108.800 0.228 0.000 2.241 334 G HA2 -0.305 3.683 3.960 0.046 0.000 0.244 334 G HA3 -0.305 3.683 3.960 0.046 0.000 0.244 334 G C 0.477 175.450 174.900 0.122 0.000 0.998 334 G CA 0.168 45.352 45.100 0.139 0.000 0.621 334 G HN 0.128 nan 8.290 nan 0.000 0.519 335 L N 1.134 122.446 121.223 0.149 0.000 2.468 335 L HA 0.523 4.891 4.340 0.046 0.000 0.253 335 L C 0.737 177.658 176.870 0.085 0.000 1.237 335 L CA 0.363 55.268 54.840 0.108 0.000 0.823 335 L CB 0.290 42.421 42.059 0.120 0.000 1.124 335 L HN 0.169 nan 8.230 nan 0.000 0.504 336 T N -1.399 113.187 114.554 0.053 0.000 2.807 336 T HA 0.250 4.628 4.350 0.046 0.000 0.279 336 T C -0.955 173.780 174.700 0.058 0.000 0.993 336 T CA -0.414 61.719 62.100 0.055 0.000 0.970 336 T CB 1.113 69.990 68.868 0.015 0.000 0.950 336 T HN 0.445 nan 8.240 nan 0.000 0.441 337 W N 2.695 123.940 121.300 -0.091 0.000 2.316 337 W HA 0.620 5.306 4.660 0.044 0.000 0.321 337 W C 0.287 176.734 176.519 -0.120 0.000 1.203 337 W CA 0.186 57.455 57.345 -0.126 0.000 1.214 337 W CB 0.736 30.122 29.460 -0.122 0.000 1.169 337 W HN 0.915 nan 8.180 nan 0.000 0.561 338 G N 2.284 110.418 108.800 -1.110 0.000 2.788 338 G HA2 0.564 4.552 3.960 0.046 0.000 0.293 338 G HA3 0.564 4.552 3.960 0.046 0.000 0.293 338 G C -2.104 171.923 174.900 -1.454 0.000 1.392 338 G CA -0.746 43.688 45.100 -1.110 0.000 0.810 338 G HN 0.587 nan 8.290 nan 0.000 0.508 339 C N 0.320 119.080 119.300 -0.900 0.000 2.441 339 C HA 0.706 5.194 4.460 0.046 0.000 0.318 339 C C -0.111 174.671 174.990 -0.347 0.000 1.222 339 C CA -0.756 57.872 59.018 -0.651 0.000 1.474 339 C CB 0.669 28.053 27.740 -0.592 0.000 2.125 339 C HN 0.852 nan 8.230 nan 0.000 0.479 340 H N 2.603 121.497 119.070 -0.293 0.000 2.488 340 H HA 0.708 5.292 4.556 0.048 0.000 0.347 340 H C -0.358 174.867 175.328 -0.173 0.000 1.174 340 H CA 0.365 56.313 56.048 -0.167 0.000 1.307 340 H CB 2.007 31.713 29.762 -0.093 0.000 1.517 340 H HN 0.760 nan 8.280 nan 0.000 0.554 341 S N 3.950 119.116 115.700 -0.889 0.000 2.661 341 S HA 0.511 5.009 4.470 0.046 0.000 0.285 341 S C -1.037 173.232 174.600 -0.551 0.000 1.138 341 S CA -1.080 56.812 58.200 -0.513 0.000 0.855 341 S CB 2.398 65.568 63.200 -0.050 0.000 1.136 341 S HN 0.771 nan 8.310 nan 0.000 0.484 342 N N 0.396 118.834 118.700 -0.437 0.000 2.455 342 N HA 0.405 5.172 4.740 0.046 0.000 0.278 342 N C -1.531 173.445 175.510 -0.890 0.000 1.291 342 N CA -0.739 51.832 53.050 -0.799 0.000 0.780 342 N CB 1.270 39.457 38.487 -0.501 0.000 1.520 342 N HN 0.787 nan 8.380 nan 0.000 0.486 343 N N 0.491 118.455 118.700 -1.227 0.000 2.294 343 N HA -0.035 4.732 4.740 0.046 0.000 0.263 343 N C -0.679 174.389 175.510 -0.738 0.000 1.281 343 N CA 0.904 53.339 53.050 -1.025 0.000 0.846 343 N CB -0.041 37.711 38.487 -1.226 0.000 1.061 343 N HN 0.523 nan 8.380 nan 0.000 0.478 344 H N -0.222 118.558 119.070 -0.483 0.000 2.990 344 H HA 0.518 5.101 4.556 0.046 0.000 0.336 344 H C -1.247 174.173 175.328 0.154 0.000 1.306 344 H CA -0.993 55.027 56.048 -0.046 0.000 1.118 344 H CB 0.405 30.185 29.762 0.031 0.000 1.856 344 H HN 0.223 nan 8.280 nan 0.000 0.538 345 F N 0.127 120.442 119.950 0.609 0.000 2.272 345 F HA 0.158 4.712 4.527 0.045 0.000 0.316 345 F C 1.402 177.396 175.800 0.323 0.000 1.068 345 F CA -0.282 58.064 58.000 0.578 0.000 1.114 345 F CB 0.623 39.897 39.000 0.457 0.000 1.611 345 F HN 0.788 nan 8.300 nan 0.000 0.519 346 D N -0.429 120.204 120.400 0.388 0.000 2.363 346 D HA -0.041 4.626 4.640 0.046 0.000 0.226 346 D C 1.689 177.995 176.300 0.009 0.000 1.020 346 D CA 0.867 54.836 54.000 -0.052 0.000 0.892 346 D CB -0.469 40.384 40.800 0.089 0.000 0.900 346 D HN 0.409 nan 8.370 nan 0.000 0.531 347 I N 0.564 121.218 120.570 0.141 0.000 2.206 347 I HA -0.197 4.001 4.170 0.046 0.000 0.239 347 I C 2.176 178.322 176.117 0.048 0.000 1.078 347 I CA 0.786 62.138 61.300 0.086 0.000 1.367 347 I CB -0.259 37.818 38.000 0.128 0.000 1.078 347 I HN -0.118 nan 8.210 nan 0.000 0.413 348 S N 0.929 116.712 115.700 0.137 0.000 2.440 348 S HA -0.151 4.346 4.470 0.046 0.000 0.238 348 S C 1.842 176.375 174.600 -0.111 0.000 1.010 348 S CA 1.065 59.346 58.200 0.136 0.000 0.972 348 S CB -0.370 62.987 63.200 0.262 0.000 0.774 348 S HN 0.296 nan 8.310 nan 0.000 0.501 349 L N 1.530 122.599 121.223 -0.257 0.000 2.027 349 L HA 0.183 4.551 4.340 0.046 0.000 0.206 349 L C 1.262 177.720 176.870 -0.687 0.000 1.074 349 L CA 1.247 55.738 54.840 -0.580 0.000 0.745 349 L CB -0.993 40.714 42.059 -0.587 0.000 0.898 349 L HN 0.222 nan 8.230 nan 0.000 0.433 353 S N 0.785 116.272 115.700 -0.355 0.000 2.382 353 S HA -0.123 4.374 4.470 0.046 0.000 0.228 353 S C 1.621 176.175 174.600 -0.078 0.000 1.027 353 S CA 1.644 59.719 58.200 -0.208 0.000 0.991 353 S CB -0.755 62.225 63.200 -0.367 0.000 0.823 353 S HN 0.551 nan 8.310 nan 0.000 0.469 354 H N 0.093 119.125 119.070 -0.063 0.000 2.395 354 H HA 0.072 4.656 4.556 0.046 0.000 0.299 354 H C 2.276 177.610 175.328 0.010 0.000 1.070 354 H CA 1.272 57.303 56.048 -0.028 0.000 1.356 354 H CB -0.202 29.532 29.762 -0.046 0.000 1.401 354 H HN 0.216 nan 8.280 nan 0.000 0.524 355 V N 0.378 120.391 119.914 0.164 0.000 2.255 355 V HA -0.205 3.943 4.120 0.046 0.000 0.247 355 V C 2.749 178.901 176.094 0.097 0.000 1.051 355 V CA 1.972 64.339 62.300 0.112 0.000 1.018 355 V CB -1.028 30.908 31.823 0.189 0.000 0.641 355 V HN 0.523 nan 8.190 nan 0.000 0.445 356 G N -0.832 108.136 108.800 0.280 0.000 2.471 356 G HA2 -0.105 3.883 3.960 0.046 0.000 0.219 356 G HA3 -0.105 3.883 3.960 0.046 0.000 0.219 356 G C 1.609 176.593 174.900 0.141 0.000 1.125 356 G CA 0.883 46.186 45.100 0.339 0.000 0.775 356 G HN 0.623 nan 8.290 nan 0.000 0.548 357 A N 0.476 123.321 122.820 0.043 0.000 2.067 357 A HA 0.531 4.878 4.320 0.046 0.000 0.217 357 A C 2.384 179.953 177.584 -0.026 0.000 1.156 357 A CA 1.580 53.604 52.037 -0.022 0.000 0.683 357 A CB -0.140 18.789 19.000 -0.118 0.000 0.808 357 A HN 0.638 nan 8.150 nan 0.000 0.455 358 A N -0.849 121.950 122.820 -0.034 0.000 2.308 358 A HA 0.648 4.995 4.320 0.046 0.000 0.217 358 A C 1.093 178.612 177.584 -0.108 0.000 1.216 358 A CA 0.517 52.518 52.037 -0.060 0.000 0.864 358 A CB -0.535 18.432 19.000 -0.056 0.000 0.902 358 A HN 0.788 nan 8.150 nan 0.000 0.499 359 A N 2.033 124.784 122.820 -0.115 0.000 2.409 359 A HA 0.575 4.923 4.320 0.046 0.000 0.267 359 A C -2.429 175.111 177.584 -0.074 0.000 1.127 359 A CA -1.324 50.606 52.037 -0.178 0.000 0.795 359 A CB -0.096 18.815 19.000 -0.148 0.000 1.061 359 A HN 0.262 nan 8.150 nan 0.000 0.502 360 P HA 0.477 nan 4.420 nan 0.000 0.277 360 P C 0.890 178.189 177.300 -0.002 0.000 1.240 360 P CA 1.228 64.305 63.100 -0.039 0.000 0.798 360 P CB 1.160 32.831 31.700 -0.050 0.000 0.979 361 G N 3.010 111.817 108.800 0.012 0.000 2.554 361 G HA2 -0.216 3.771 3.960 0.046 0.000 0.253 361 G HA3 -0.216 3.771 3.960 0.046 0.000 0.253 361 G C -0.727 174.199 174.900 0.042 0.000 1.172 361 G CA -0.098 45.020 45.100 0.030 0.000 0.950 361 G HN 0.646 nan 8.290 nan 0.000 0.557 362 N N 2.299 121.033 118.700 0.057 0.000 2.750 362 N HA 0.514 5.281 4.740 0.046 0.000 0.253 362 N C -2.712 172.847 175.510 0.082 0.000 1.408 362 N CA -0.878 52.209 53.050 0.062 0.000 0.780 362 N CB 2.207 40.724 38.487 0.049 0.000 1.191 362 N HN 0.568 nan 8.380 nan 0.000 0.511 363 P HA 0.101 nan 4.420 nan 0.000 0.274 363 P C 0.115 177.459 177.300 0.073 0.000 1.256 363 P CA -0.155 63.036 63.100 0.152 0.000 0.795 363 P CB 0.807 32.706 31.700 0.331 0.000 1.038 364 T N -0.735 113.824 114.554 0.008 0.000 2.874 364 T HA 0.502 4.880 4.350 0.046 0.000 0.281 364 T C -0.001 174.670 174.700 -0.047 0.000 0.994 364 T CA -0.388 61.705 62.100 -0.012 0.000 1.015 364 T CB -0.017 68.837 68.868 -0.022 0.000 1.028 364 T HN 0.535 nan 8.240 nan 0.000 0.523 365 A N 3.436 126.237 122.820 -0.031 0.000 2.567 365 A HA 0.307 4.655 4.320 0.046 0.000 0.240 365 A C 0.209 177.712 177.584 -0.135 0.000 1.053 365 A CA 0.154 52.153 52.037 -0.064 0.000 0.755 365 A CB -0.485 18.463 19.000 -0.087 0.000 0.978 365 A HN 0.796 nan 8.150 nan 0.000 0.507 366 L N 2.721 123.862 121.223 -0.135 0.000 2.305 366 L HA 0.197 4.564 4.340 0.046 0.000 0.281 366 L C -0.398 176.294 176.870 -0.297 0.000 1.085 366 L CA -0.820 53.868 54.840 -0.254 0.000 0.813 366 L CB 0.808 42.739 42.059 -0.214 0.000 1.157 366 L HN 0.637 nan 8.230 nan 0.000 0.436 367 D N 2.073 122.260 120.400 -0.355 0.000 2.487 367 D HA 0.190 4.858 4.640 0.046 0.000 0.243 367 D C 0.036 176.169 176.300 -0.279 0.000 1.154 367 D CA 0.529 54.356 54.000 -0.288 0.000 0.876 367 D CB 0.770 41.433 40.800 -0.228 0.000 1.161 367 D HN 0.470 nan 8.370 nan 0.000 0.478 368 T N 0.767 115.323 114.554 0.004 0.000 2.907 368 T HA 0.359 4.736 4.350 0.046 0.000 0.290 368 T C 0.164 175.120 174.700 0.428 0.000 1.066 368 T CA -0.692 61.580 62.100 0.288 0.000 1.012 368 T CB 1.275 70.423 68.868 0.467 0.000 1.184 368 T HN 0.329 nan 8.240 nan 0.000 0.522 369 H N -1.093 118.176 119.070 0.332 0.000 2.592 369 H HA 0.287 4.871 4.556 0.047 0.000 0.279 369 H C 1.023 176.460 175.328 0.182 0.000 1.089 369 H CA -0.581 55.584 56.048 0.195 0.000 1.150 369 H CB 0.245 29.910 29.762 -0.162 0.000 1.575 369 H HN 0.665 nan 8.280 nan 0.000 0.547 370 W N 1.707 123.070 121.300 0.105 0.000 2.342 370 W HA -0.196 4.491 4.660 0.045 0.000 0.297 370 W C 1.369 177.899 176.519 0.017 0.000 1.213 370 W CA 1.692 59.064 57.345 0.044 0.000 1.251 370 W CB 0.066 29.657 29.460 0.217 0.000 1.136 370 W HN 0.342 nan 8.180 nan 0.000 0.526 371 I N -2.405 118.081 120.570 -0.140 0.000 2.454 371 I HA -0.224 3.974 4.170 0.046 0.000 0.254 371 I C 1.807 177.877 176.117 -0.079 0.000 1.156 371 I CA 1.569 62.605 61.300 -0.439 0.000 1.433 371 I CB -1.232 36.327 38.000 -0.734 0.000 1.082 371 I HN -0.113 nan 8.210 nan 0.000 0.432 372 W N 0.860 122.201 121.300 0.070 0.000 2.584 372 W HA 0.017 4.705 4.660 0.047 0.000 0.264 372 W C 2.251 178.681 176.519 -0.149 0.000 1.264 372 W CA 0.260 57.608 57.345 0.006 0.000 1.306 372 W CB -0.173 29.218 29.460 -0.115 0.000 1.110 372 W HN 0.145 nan 8.180 nan 0.000 0.606 373 Q N -0.327 119.369 119.800 -0.173 0.000 2.350 373 Q HA 0.049 4.417 4.340 0.046 0.000 0.225 373 Q C 0.872 176.428 176.000 -0.739 0.000 0.878 373 Q CA 0.235 55.811 55.803 -0.378 0.000 0.935 373 Q CB -0.020 28.501 28.738 -0.362 0.000 1.099 373 Q HN -0.011 nan 8.270 nan 0.000 0.527 374 E N 0.391 119.956 120.200 -1.059 0.000 2.442 374 E HA 0.106 4.483 4.350 0.046 0.000 0.262 374 E C 0.297 176.825 176.600 -0.120 0.000 1.004 374 E CA 1.132 57.027 56.400 -0.843 0.000 0.928 374 E CB 0.225 29.597 29.700 -0.546 0.000 0.937 374 E HN 0.477 nan 8.360 nan 0.000 0.446 375 G N 3.816 112.631 108.800 0.024 0.000 2.176 375 G HA2 -0.285 3.703 3.960 0.046 0.000 0.252 375 G HA3 -0.285 3.703 3.960 0.046 0.000 0.252 375 G C 0.303 175.149 174.900 -0.091 0.000 1.024 375 G CA 0.747 45.899 45.100 0.087 0.000 0.755 375 G HN 0.681 nan 8.290 nan 0.000 0.507 376 D N -1.414 118.853 120.400 -0.221 0.000 2.973 376 D HA 0.421 5.089 4.640 0.046 0.000 0.187 376 D C 0.127 176.400 176.300 -0.045 0.000 1.467 376 D CA -0.057 53.890 54.000 -0.088 0.000 1.515 376 D CB 0.069 40.855 40.800 -0.023 0.000 1.182 376 D HN 0.176 nan 8.370 nan 0.000 0.213 377 F N 0.644 120.486 119.950 -0.179 0.000 2.480 377 F HA 0.574 5.128 4.527 0.046 0.000 0.329 377 F C -1.218 174.552 175.800 -0.049 0.000 1.091 377 F CA -0.638 57.359 58.000 -0.004 0.000 0.972 377 F CB 1.330 40.476 39.000 0.244 0.000 1.150 377 F HN -0.008 nan 8.300 nan 0.000 0.467 378 Y N 5.629 125.771 120.300 -0.263 0.000 2.409 378 Y HA 0.409 4.987 4.550 0.046 0.000 0.343 378 Y C 0.347 176.093 175.900 -0.257 0.000 0.973 378 Y CA -0.850 57.233 58.100 -0.029 0.000 1.064 378 Y CB 1.784 40.242 38.460 -0.003 0.000 1.207 378 Y HN 0.476 nan 8.280 nan 0.000 0.452 379 L N 1.363 122.674 121.223 0.146 0.000 2.554 379 L HA 0.128 4.496 4.340 0.046 0.000 0.225 379 L C 0.649 177.541 176.870 0.036 0.000 1.104 379 L CA 0.388 55.229 54.840 0.001 0.000 0.866 379 L CB 0.141 42.175 42.059 -0.041 0.000 1.047 379 L HN 0.716 nan 8.230 nan 0.000 0.468 380 T N -4.465 110.147 114.554 0.096 0.000 2.942 380 T HA 0.290 4.668 4.350 0.046 0.000 0.289 380 T C 0.606 175.305 174.700 -0.001 0.000 1.044 380 T CA -0.770 61.353 62.100 0.038 0.000 1.023 380 T CB 2.279 71.167 68.868 0.033 0.000 1.123 380 T HN -0.093 nan 8.240 nan 0.000 0.512 381 K N 0.687 121.070 120.400 -0.028 0.000 2.400 381 K HA 0.083 4.431 4.320 0.046 0.000 0.194 381 K C 0.486 177.038 176.600 -0.079 0.000 1.033 381 K CA 0.336 56.590 56.287 -0.054 0.000 1.021 381 K CB 0.046 32.524 32.500 -0.037 0.000 0.808 381 K HN 0.726 nan 8.250 nan 0.000 0.505 382 N N 0.287 118.947 118.700 -0.067 0.000 2.628 382 N HA 0.117 4.885 4.740 0.046 0.000 0.299 382 N C -2.939 172.536 175.510 -0.058 0.000 1.834 382 N CA -1.279 51.731 53.050 -0.067 0.000 0.871 382 N CB 0.108 38.569 38.487 -0.044 0.000 1.377 382 N HN -0.137 nan 8.380 nan 0.000 0.493 383 P HA 0.080 nan 4.420 nan 0.000 0.269 383 P C 0.534 177.823 177.300 -0.018 0.000 1.217 383 P CA -0.273 62.818 63.100 -0.016 0.000 0.783 383 P CB 1.465 33.225 31.700 0.100 0.000 0.898 384 L N 0.845 122.038 121.223 -0.050 0.000 2.472 384 L HA 0.178 4.546 4.340 0.046 0.000 0.260 384 L C 1.112 178.005 176.870 0.040 0.000 1.209 384 L CA 0.272 55.083 54.840 -0.047 0.000 0.817 384 L CB -0.072 41.908 42.059 -0.131 0.000 1.106 384 L HN 0.421 nan 8.230 nan 0.000 0.479 385 E N 1.270 121.507 120.200 0.061 0.000 2.293 385 E HA 0.461 4.839 4.350 0.046 0.000 0.270 385 E C -1.183 175.491 176.600 0.123 0.000 0.879 385 E CA -0.645 55.847 56.400 0.154 0.000 0.756 385 E CB 2.670 32.439 29.700 0.115 0.000 1.208 385 E HN 0.373 nan 8.360 nan 0.000 0.428 386 I N 2.855 123.542 120.570 0.196 0.000 2.325 386 I HA 0.288 4.485 4.170 0.046 0.000 0.291 386 I C -0.014 176.125 176.117 0.037 0.000 1.019 386 I CA -0.304 61.053 61.300 0.095 0.000 1.302 386 I CB 0.477 38.504 38.000 0.046 0.000 1.401 386 I HN 0.102 nan 8.210 nan 0.000 0.485 387 K N 6.121 126.500 120.400 -0.036 0.000 2.553 387 K HA 0.165 4.513 4.320 0.046 0.000 0.250 387 K C -0.906 175.642 176.600 -0.087 0.000 0.953 387 K CA -0.391 55.857 56.287 -0.066 0.000 0.800 387 K CB 1.535 34.015 32.500 -0.032 0.000 1.243 387 K HN 0.622 nan 8.250 nan 0.000 0.435 388 D N 2.552 122.883 120.400 -0.115 0.000 2.837 388 D HA -0.186 4.482 4.640 0.046 0.000 0.230 388 D C 0.566 176.798 176.300 -0.114 0.000 1.152 388 D CA 1.645 55.585 54.000 -0.099 0.000 0.736 388 D CB -1.257 39.511 40.800 -0.054 0.000 1.084 388 D HN 1.061 nan 8.370 nan 0.000 0.429 389 G N -0.614 108.054 108.800 -0.220 0.000 2.198 389 G HA2 -0.351 3.637 3.960 0.046 0.000 0.260 389 G HA3 -0.351 3.637 3.960 0.046 0.000 0.260 389 G C 0.172 175.056 174.900 -0.027 0.000 1.025 389 G CA 1.021 46.006 45.100 -0.192 0.000 0.769 389 G HN 0.521 nan 8.290 nan 0.000 0.507 390 K N -0.959 119.417 120.400 -0.039 0.000 2.523 390 K HA 0.686 5.033 4.320 0.046 0.000 0.257 390 K C -0.318 176.290 176.600 0.013 0.000 0.932 390 K CA -0.717 55.577 56.287 0.012 0.000 0.812 390 K CB 1.649 34.148 32.500 -0.000 0.000 1.326 390 K HN 0.116 nan 8.250 nan 0.000 0.433 391 I N 2.662 123.253 120.570 0.035 0.000 2.315 391 I HA 0.265 4.462 4.170 0.046 0.000 0.291 391 I C -0.186 175.914 176.117 -0.028 0.000 1.006 391 I CA -0.512 60.791 61.300 0.006 0.000 1.265 391 I CB 1.295 39.291 38.000 -0.007 0.000 1.387 391 I HN 0.305 nan 8.210 nan 0.000 0.475 392 K N 7.705 128.084 120.400 -0.035 0.000 2.234 392 K HA 0.470 4.817 4.320 0.046 0.000 0.277 392 K C -0.616 175.942 176.600 -0.070 0.000 1.038 392 K CA -0.625 55.633 56.287 -0.048 0.000 0.888 392 K CB 0.788 33.269 32.500 -0.033 0.000 1.091 392 K HN 0.545 nan 8.250 nan 0.000 0.467 393 L N 3.914 125.075 121.223 -0.104 0.000 2.485 393 L HA 0.027 4.395 4.340 0.046 0.000 0.275 393 L C 0.685 177.514 176.870 -0.068 0.000 1.207 393 L CA -0.480 54.284 54.840 -0.126 0.000 0.855 393 L CB -0.094 41.829 42.059 -0.226 0.000 1.114 393 L HN 0.779 nan 8.230 nan 0.000 0.485 394 N N 0.500 119.178 118.700 -0.038 0.000 2.347 394 N HA 0.084 4.852 4.740 0.046 0.000 0.253 394 N C -0.391 175.112 175.510 -0.011 0.000 1.274 394 N CA -0.767 52.270 53.050 -0.020 0.000 0.941 394 N CB 0.295 38.774 38.487 -0.013 0.000 1.200 394 N HN 0.567 nan 8.380 nan 0.000 0.514 395 D N -2.231 118.163 120.400 -0.011 0.000 3.072 395 D HA 0.228 4.896 4.640 0.046 0.000 0.250 395 D C -0.908 175.389 176.300 -0.004 0.000 1.304 395 D CA -0.352 53.644 54.000 -0.008 0.000 0.861 395 D CB -0.238 40.554 40.800 -0.012 0.000 1.062 395 D HN 0.309 nan 8.370 nan 0.000 0.481 396 K N 1.254 121.657 120.400 0.005 0.000 2.378 396 K HA 0.463 4.811 4.320 0.046 0.000 0.252 396 K C -2.532 174.071 176.600 0.004 0.000 0.931 396 K CA -2.225 54.059 56.287 -0.004 0.000 0.794 396 K CB 2.118 34.610 32.500 -0.014 0.000 1.181 396 K HN -0.036 nan 8.250 nan 0.000 0.425 397 P HA 0.055 nan 4.420 nan 0.000 0.271 397 P C 0.495 177.757 177.300 -0.064 0.000 1.233 397 P CA 0.284 63.365 63.100 -0.031 0.000 0.789 397 P CB 0.493 32.164 31.700 -0.048 0.000 0.951 398 G N 0.584 109.336 108.800 -0.080 0.000 2.596 398 G HA2 -0.319 3.668 3.960 0.046 0.000 0.295 398 G HA3 -0.319 3.668 3.960 0.046 0.000 0.295 398 G C 0.871 175.601 174.900 -0.285 0.000 1.240 398 G CA 0.376 45.390 45.100 -0.143 0.000 0.985 398 G HN 0.522 nan 8.290 nan 0.000 0.555 399 L N 2.361 123.422 121.223 -0.270 0.000 2.610 399 L HA 0.294 4.662 4.340 0.046 0.000 0.232 399 L C 2.330 179.111 176.870 -0.148 0.000 1.149 399 L CA 0.971 55.605 54.840 -0.344 0.000 0.872 399 L CB -0.728 41.208 42.059 -0.206 0.000 0.992 399 L HN 1.853 nan 8.230 nan 0.000 0.447 400 G N 1.386 110.139 108.800 -0.078 0.000 2.249 400 G HA2 -0.307 3.681 3.960 0.046 0.000 0.273 400 G HA3 -0.307 3.681 3.960 0.046 0.000 0.273 400 G C 0.059 174.943 174.900 -0.027 0.000 1.036 400 G CA 0.103 45.196 45.100 -0.012 0.000 0.824 400 G HN 0.352 nan 8.290 nan 0.000 0.504 401 I N 0.117 120.659 120.570 -0.046 0.000 2.354 401 I HA 0.339 4.536 4.170 0.046 0.000 0.292 401 I C 0.134 176.232 176.117 -0.032 0.000 0.989 401 I CA -0.537 60.742 61.300 -0.036 0.000 1.188 401 I CB 1.532 39.510 38.000 -0.037 0.000 1.342 401 I HN 0.086 nan 8.210 nan 0.000 0.457 402 E N 6.159 126.344 120.200 -0.025 0.000 2.063 402 E HA 0.270 4.648 4.350 0.046 0.000 0.265 402 E C -0.809 175.782 176.600 -0.014 0.000 0.919 402 E CA -0.790 55.597 56.400 -0.021 0.000 0.756 402 E CB 1.387 31.074 29.700 -0.022 0.000 1.120 402 E HN 0.328 nan 8.360 nan 0.000 0.414 403 L N 3.428 124.645 121.223 -0.010 0.000 2.483 403 L HA 0.091 4.459 4.340 0.046 0.000 0.276 403 L C 0.146 177.011 176.870 -0.008 0.000 1.213 403 L CA 0.503 55.340 54.840 -0.006 0.000 0.843 403 L CB 0.308 42.364 42.059 -0.005 0.000 1.107 403 L HN 0.460 nan 8.230 nan 0.000 0.487 407 N N 1.325 120.072 118.700 0.078 0.000 2.192 407 N HA -0.096 4.671 4.740 0.046 0.000 0.188 407 N C 1.882 177.552 175.510 0.267 0.000 1.013 407 N CA 0.985 54.140 53.050 0.175 0.000 0.863 407 N CB -0.174 38.227 38.487 -0.144 0.000 0.990 407 N HN 0.142 nan 8.380 nan 0.000 0.430 408 V N 0.934 120.910 119.914 0.103 0.000 2.358 408 V HA -0.141 4.007 4.120 0.046 0.000 0.246 408 V C 2.216 178.354 176.094 0.073 0.000 1.047 408 V CA 1.136 63.467 62.300 0.052 0.000 1.035 408 V CB -0.506 31.311 31.823 -0.009 0.000 0.658 408 V HN 0.274 nan 8.190 nan 0.000 0.452 409 L N -0.422 120.849 121.223 0.080 0.000 2.131 409 L HA -0.163 4.204 4.340 0.046 0.000 0.210 409 L C 2.542 179.485 176.870 0.122 0.000 1.092 409 L CA 1.511 56.411 54.840 0.099 0.000 0.759 409 L CB -0.575 41.526 42.059 0.070 0.000 0.903 409 L HN 0.337 nan 8.230 nan 0.000 0.435 410 K N 0.082 120.560 120.400 0.131 0.000 2.103 410 K HA -0.027 4.321 4.320 0.046 0.000 0.204 410 K C 2.242 178.838 176.600 -0.007 0.000 1.052 410 K CA 1.133 57.475 56.287 0.091 0.000 0.945 410 K CB -0.155 32.448 32.500 0.171 0.000 0.722 410 K HN 0.231 nan 8.250 nan 0.000 0.443 411 A N 1.193 124.007 122.820 -0.010 0.000 1.969 411 A HA -0.192 4.156 4.320 0.046 0.000 0.218 411 A C 1.953 179.529 177.584 -0.013 0.000 1.169 411 A CA 1.528 53.493 52.037 -0.119 0.000 0.635 411 A CB -0.635 18.282 19.000 -0.138 0.000 0.810 411 A HN 0.323 nan 8.150 nan 0.000 0.445 412 H N 0.055 119.094 119.070 -0.052 0.000 2.321 412 H HA -0.075 4.509 4.556 0.045 0.000 0.300 412 H C 1.928 177.253 175.328 -0.004 0.000 1.087 412 H CA 1.884 57.914 56.048 -0.030 0.000 1.319 412 H CB 0.031 29.772 29.762 -0.035 0.000 1.379 412 H HN 0.336 nan 8.280 nan 0.000 0.501 413 E N 0.156 120.314 120.200 -0.070 0.000 2.085 413 E HA -0.144 4.234 4.350 0.046 0.000 0.194 413 E C 2.370 178.872 176.600 -0.163 0.000 0.994 413 E CA 0.905 57.224 56.400 -0.136 0.000 0.801 413 E CB -0.602 29.067 29.700 -0.051 0.000 0.743 413 E HN 0.415 nan 8.360 nan 0.000 0.453 414 L N 0.360 121.495 121.223 -0.147 0.000 2.141 414 L HA -0.145 4.223 4.340 0.046 0.000 0.209 414 L C 2.286 178.998 176.870 -0.263 0.000 1.094 414 L CA 1.944 56.658 54.840 -0.210 0.000 0.763 414 L CB -0.679 41.250 42.059 -0.216 0.000 0.908 414 L HN 0.167 nan 8.230 nan 0.000 0.437 415 H N -0.366 118.536 119.070 -0.279 0.000 2.387 415 H HA -0.104 4.479 4.556 0.045 0.000 0.299 415 H C 2.030 177.195 175.328 -0.272 0.000 1.090 415 H CA 1.852 57.743 56.048 -0.261 0.000 1.332 415 H CB 0.160 29.824 29.762 -0.163 0.000 1.386 415 H HN 0.292 nan 8.280 nan 0.000 0.516 416 K N 0.282 120.541 120.400 -0.235 0.000 2.283 416 K HA -0.085 4.263 4.320 0.046 0.000 0.202 416 K C 0.873 177.334 176.600 -0.233 0.000 1.048 416 K CA 0.962 57.109 56.287 -0.233 0.000 0.948 416 K CB 0.123 32.473 32.500 -0.250 0.000 0.742 416 K HN 0.238 nan 8.250 nan 0.000 0.458 417 K N 1.206 121.451 120.400 -0.259 0.000 3.041 417 K HA 0.229 4.577 4.320 0.046 0.000 0.243 417 K C -0.517 175.892 176.600 -0.318 0.000 1.167 417 K CA -0.015 56.126 56.287 -0.244 0.000 1.235 417 K CB 0.158 32.530 32.500 -0.214 0.000 1.205 417 K HN -0.017 nan 8.250 nan 0.000 0.448 418 L N -0.005 121.009 121.223 -0.348 0.000 2.362 418 L HA 0.331 4.699 4.340 0.046 0.000 0.271 418 L C -1.517 175.198 176.870 -0.258 0.000 1.002 418 L CA -2.143 52.475 54.840 -0.370 0.000 0.818 418 L CB 1.751 43.508 42.059 -0.503 0.000 1.298 418 L HN 0.003 nan 8.230 nan 0.000 0.420 419 P HA -0.101 nan 4.420 nan 0.000 0.216 419 P C -0.121 177.106 177.300 -0.121 0.000 1.154 419 P CA 1.315 64.341 63.100 -0.125 0.000 0.865 419 P CB 0.220 31.866 31.700 -0.089 0.000 0.789 420 N N -3.360 115.249 118.700 -0.151 0.000 2.708 420 N HA 0.253 5.021 4.740 0.046 0.000 0.257 420 N C 0.443 175.844 175.510 -0.182 0.000 1.373 420 N CA -0.092 52.885 53.050 -0.123 0.000 0.843 420 N CB 1.386 39.837 38.487 -0.059 0.000 1.503 420 N HN -0.104 nan 8.380 nan 0.000 0.504 421 G N -0.502 108.242 108.800 -0.095 0.000 2.777 421 G HA2 0.323 4.311 3.960 0.046 0.000 0.211 421 G HA3 0.323 4.311 3.960 0.046 0.000 0.211 421 G C 0.191 175.137 174.900 0.077 0.000 1.149 421 G CA 0.424 45.534 45.100 0.017 0.000 0.785 421 G HN 0.636 nan 8.290 nan 0.000 0.536 422 A N 0.300 123.141 122.820 0.034 0.000 2.312 422 A HA 0.722 5.070 4.320 0.046 0.000 0.328 422 A C 0.250 177.854 177.584 0.033 0.000 1.158 422 A CA -0.803 51.265 52.037 0.052 0.000 0.821 422 A CB 0.733 19.763 19.000 0.050 0.000 1.170 422 A HN 0.361 nan 8.150 nan 0.000 0.490 423 R N 1.764 122.294 120.500 0.051 0.000 2.438 423 R HA 0.327 4.695 4.340 0.046 0.000 0.287 423 R C -0.953 175.366 176.300 0.031 0.000 1.077 423 R CA 0.052 56.160 56.100 0.013 0.000 1.034 423 R CB 0.388 30.673 30.300 -0.026 0.000 0.993 423 R HN 0.604 nan 8.270 nan 0.000 0.459 424 N N 2.724 121.431 118.700 0.012 0.000 2.621 424 N HA 0.111 4.878 4.740 0.046 0.000 0.271 424 N C -1.137 174.399 175.510 0.042 0.000 1.181 424 N CA -0.453 52.626 53.050 0.048 0.000 0.805 424 N CB 1.475 39.998 38.487 0.060 0.000 1.351 424 N HN 0.659 nan 8.380 nan 0.000 0.539 425 D N 1.454 121.882 120.400 0.047 0.000 2.312 425 D HA 0.044 4.712 4.640 0.046 0.000 0.211 425 D C 1.560 177.888 176.300 0.047 0.000 0.964 425 D CA 0.499 54.522 54.000 0.038 0.000 0.877 425 D CB 0.340 41.164 40.800 0.039 0.000 0.924 425 D HN 0.626 nan 8.370 nan 0.000 0.515 426 A N 0.755 123.669 122.820 0.156 0.000 2.014 426 A HA -0.085 4.263 4.320 0.046 0.000 0.218 426 A C 2.036 179.706 177.584 0.144 0.000 1.163 426 A CA 0.350 52.539 52.037 0.254 0.000 0.652 426 A CB -0.244 19.053 19.000 0.495 0.000 0.808 426 A HN 0.060 nan 8.150 nan 0.000 0.449 427 I N 0.270 120.898 120.570 0.096 0.000 2.069 427 I HA -0.114 4.084 4.170 0.046 0.000 0.237 427 I C -1.122 175.020 176.117 0.042 0.000 1.053 427 I CA 0.812 62.143 61.300 0.052 0.000 1.311 427 I CB -2.528 35.505 38.000 0.055 0.000 1.030 427 I HN 0.131 nan 8.210 nan 0.000 0.398 431 F N -0.549 119.415 119.950 0.025 0.000 2.743 431 F HA 0.141 4.696 4.527 0.047 0.000 0.297 431 F C 1.663 177.370 175.800 -0.155 0.000 1.131 431 F CA 0.668 58.624 58.000 -0.074 0.000 1.426 431 F CB 0.103 39.024 39.000 -0.132 0.000 1.116 431 F HN 0.050 nan 8.300 nan 0.000 0.583 432 Y N -2.147 118.183 120.300 0.051 0.000 2.479 432 Y HA 0.159 4.736 4.550 0.046 0.000 0.283 432 Y C -0.343 175.345 175.900 -0.353 0.000 1.109 432 Y CA 0.042 58.062 58.100 -0.133 0.000 1.239 432 Y CB 0.159 38.556 38.460 -0.105 0.000 1.108 432 Y HN -0.156 nan 8.280 nan 0.000 0.548 433 Y N -0.155 120.289 120.300 0.239 0.000 2.317 433 Y HA 0.372 4.950 4.550 0.047 0.000 0.329 433 Y C -2.629 173.382 175.900 0.184 0.000 1.101 433 Y CA -3.297 54.941 58.100 0.230 0.000 1.228 433 Y CB 1.082 39.752 38.460 0.350 0.000 1.123 433 Y HN -0.166 nan 8.280 nan 0.000 0.457 434 P HA 0.078 nan 4.420 nan 0.000 0.262 434 P C 0.789 178.192 177.300 0.172 0.000 1.182 434 P CA 1.452 64.631 63.100 0.131 0.000 0.761 434 P CB 0.623 32.372 31.700 0.082 0.000 0.795 435 G N 1.756 110.639 108.800 0.139 0.000 2.176 435 G HA2 -0.244 3.743 3.960 0.046 0.000 0.252 435 G HA3 -0.244 3.743 3.960 0.046 0.000 0.252 435 G C -0.302 174.692 174.900 0.156 0.000 1.024 435 G CA -0.561 44.610 45.100 0.119 0.000 0.755 435 G HN 0.529 nan 8.290 nan 0.000 0.507 436 W N 1.863 123.205 121.300 0.070 0.000 2.368 436 W HA 0.590 5.277 4.660 0.045 0.000 0.316 436 W C 0.430 176.988 176.519 0.065 0.000 1.375 436 W CA -0.204 57.184 57.345 0.072 0.000 1.261 436 W CB 0.535 30.076 29.460 0.135 0.000 1.298 436 W HN -0.001 nan 8.180 nan 0.000 0.539 437 K N 5.971 126.062 120.400 -0.515 0.000 2.221 437 K HA 0.322 4.669 4.320 0.046 0.000 0.243 437 K C -1.131 174.861 176.600 -1.012 0.000 0.968 437 K CA -1.194 54.825 56.287 -0.446 0.000 0.846 437 K CB 1.589 33.930 32.500 -0.266 0.000 1.141 437 K HN 0.397 nan 8.250 nan 0.000 0.434 438 F N 2.227 121.822 119.950 -0.591 0.000 2.445 438 F HA 0.133 4.687 4.527 0.045 0.000 0.359 438 F C -0.085 175.524 175.800 -0.318 0.000 1.101 438 F CA -0.459 57.273 58.000 -0.447 0.000 1.177 438 F CB 0.544 39.561 39.000 0.029 0.000 1.110 438 F HN 0.294 nan 8.300 nan 0.000 0.522 439 D N 6.080 125.844 120.400 -1.059 0.000 2.408 439 D HA 0.205 4.873 4.640 0.046 0.000 0.243 439 D C 0.757 176.447 176.300 -1.017 0.000 1.075 439 D CA -0.669 52.803 54.000 -0.881 0.000 0.832 439 D CB 1.267 41.763 40.800 -0.506 0.000 1.162 439 D HN 0.774 nan 8.370 nan 0.000 0.515 440 R N 2.610 122.557 120.500 -0.921 0.000 2.236 440 R HA 0.091 4.459 4.340 0.046 0.000 0.208 440 R C 0.569 176.737 176.300 -0.219 0.000 1.036 440 R CA 0.495 56.271 56.100 -0.540 0.000 1.001 440 R CB 0.223 30.345 30.300 -0.296 0.000 0.896 440 R HN 0.014 nan 8.270 nan 0.000 0.464 441 K N 0.783 121.064 120.400 -0.200 0.000 2.478 441 K HA 0.273 4.620 4.320 0.046 0.000 0.205 441 K C -0.390 176.189 176.600 -0.036 0.000 1.033 441 K CA -0.060 56.182 56.287 -0.076 0.000 1.091 441 K CB 0.927 33.390 32.500 -0.062 0.000 0.844 441 K HN 0.111 nan 8.250 nan 0.000 0.507 442 R N 1.159 121.618 120.500 -0.069 0.000 2.574 442 R HA 0.335 4.703 4.340 0.046 0.000 0.288 442 R C -2.697 173.629 176.300 0.044 0.000 1.004 442 R CA -1.877 54.218 56.100 -0.009 0.000 0.895 442 R CB 2.095 32.353 30.300 -0.071 0.000 1.191 442 R HN -0.135 nan 8.270 nan 0.000 0.444 443 P HA -0.043 nan 4.420 nan 0.000 0.271 443 P C -0.440 176.941 177.300 0.134 0.000 1.233 443 P CA 0.070 63.261 63.100 0.151 0.000 0.795 443 P CB 0.494 32.304 31.700 0.184 0.000 0.936 447 R N 0.000 120.389 120.500 -0.185 0.000 2.786 447 R HA 0.000 4.368 4.340 0.046 0.000 0.208 447 R CA 0.000 55.905 56.100 -0.324 0.000 0.921 447 R CB 0.000 29.771 30.300 -0.881 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535