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 2j5g_1_B DATA FIRST_RESID 4 DATA SEQUENCE NQPEYFTKYE NLHFHRDENG ILEVRMHTNG SSLVFTGKTH REFPDAFYDI DATA SEQUENCE SRDRDNRVVI LTGSGDAWMA EIDFPSLGDV TNPREWDKTY WEGKKVLQNL DATA SEQUENCE LDIEVPVISA VNGAALLHSE YILTTDIILA SENTVFQDMP HLNAGIVPGD DATA SEQUENCE GVHILWPLAL GLYRGRYFLF TQEKLTAQQA YELNVVHEVL PQSKLMERAW DATA SEQUENCE EIARTLAKQP TLNLRYTRVA LTQRLKRLVN EGIGYGLALE GITATDLRNT 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.400 175.510 -0.184 0.000 1.280 4 N CA 0.000 52.983 53.050 -0.112 0.000 0.885 4 N CB 0.000 38.445 38.487 -0.069 0.000 1.341 5 Q N 0.375 120.014 119.800 -0.268 0.000 2.379 5 Q HA 0.753 5.093 4.340 0.001 0.000 0.278 5 Q C -3.128 172.492 176.000 -0.633 0.000 1.068 5 Q CA -1.478 54.004 55.803 -0.536 0.000 0.816 5 Q CB 2.159 30.625 28.738 -0.453 0.000 1.387 5 Q HN -0.204 nan 8.270 nan 0.000 0.413 6 P HA 0.041 nan 4.420 nan 0.000 0.269 6 P C -0.172 176.784 177.300 -0.573 0.000 1.209 6 P CA -0.095 62.567 63.100 -0.730 0.000 0.776 6 P CB 0.676 31.797 31.700 -0.966 0.000 0.876 7 E N 0.793 120.827 120.200 -0.277 0.000 2.118 7 E HA -0.249 4.101 4.350 0.001 0.000 0.195 7 E C 1.598 178.108 176.600 -0.150 0.000 0.992 7 E CA 1.399 57.701 56.400 -0.164 0.000 0.804 7 E CB -0.522 29.136 29.700 -0.071 0.000 0.741 7 E HN 0.692 nan 8.360 nan 0.000 0.458 8 Y N -1.158 119.072 120.300 -0.117 0.000 2.497 8 Y HA -0.106 4.445 4.550 0.001 0.000 0.292 8 Y C 1.710 177.478 175.900 -0.220 0.000 1.137 8 Y CA 0.309 58.348 58.100 -0.102 0.000 1.285 8 Y CB -0.482 37.994 38.460 0.027 0.000 0.991 8 Y HN -0.121 nan 8.280 nan 0.000 0.556 9 F N 1.920 121.292 119.950 -0.963 0.000 2.333 9 F HA -0.108 4.419 4.527 0.001 0.000 0.300 9 F C 1.912 177.521 175.800 -0.318 0.000 1.083 9 F CA 1.224 58.654 58.000 -0.950 0.000 1.395 9 F CB -0.927 37.716 39.000 -0.594 0.000 1.056 9 F HN 0.327 nan 8.300 nan 0.000 0.529 10 T N -4.125 110.415 114.554 -0.023 0.000 3.252 10 T HA 0.153 4.503 4.350 0.001 0.000 0.286 10 T C 1.357 176.050 174.700 -0.012 0.000 1.013 10 T CA -0.393 61.733 62.100 0.043 0.000 0.914 10 T CB 0.100 68.987 68.868 0.031 0.000 1.131 10 T HN 0.175 nan 8.240 nan 0.000 0.529 11 K N 0.628 120.965 120.400 -0.106 0.000 2.356 11 K HA 0.148 4.469 4.320 0.001 0.000 0.195 11 K C -0.821 175.506 176.600 -0.455 0.000 1.037 11 K CA 0.104 56.182 56.287 -0.349 0.000 1.014 11 K CB 0.341 32.489 32.500 -0.586 0.000 0.815 11 K HN 0.485 nan 8.250 nan 0.000 0.507 12 Y N 1.493 121.901 120.300 0.179 0.000 2.338 12 Y HA 0.114 4.665 4.550 0.001 0.000 0.328 12 Y C 0.711 176.718 175.900 0.178 0.000 0.965 12 Y CA -0.846 57.370 58.100 0.193 0.000 1.208 12 Y CB 1.655 40.284 38.460 0.282 0.000 1.132 12 Y HN 0.130 nan 8.280 nan 0.000 0.469 13 E N 0.221 120.544 120.200 0.206 0.000 2.338 13 E HA -0.179 4.171 4.350 0.001 0.000 0.197 13 E C -0.142 176.469 176.600 0.019 0.000 1.007 13 E CA 1.511 57.991 56.400 0.133 0.000 0.849 13 E CB -0.120 29.619 29.700 0.065 0.000 0.774 13 E HN 0.705 nan 8.360 nan 0.000 0.506 14 N N 0.131 118.848 118.700 0.027 0.000 2.214 14 N HA 0.269 5.009 4.740 0.001 0.000 0.214 14 N C -1.107 174.381 175.510 -0.037 0.000 1.132 14 N CA -0.093 52.840 53.050 -0.195 0.000 0.856 14 N CB 0.773 39.246 38.487 -0.023 0.000 1.020 14 N HN 0.043 nan 8.380 nan 0.000 0.509 15 L N 0.318 121.644 121.223 0.171 0.000 2.439 15 L HA 0.374 4.715 4.340 0.001 0.000 0.270 15 L C -0.955 176.062 176.870 0.245 0.000 0.972 15 L CA -0.936 53.956 54.840 0.088 0.000 0.836 15 L CB 1.704 43.662 42.059 -0.169 0.000 1.255 15 L HN 0.174 nan 8.230 nan 0.000 0.404 16 H N 2.663 121.778 119.070 0.075 0.000 2.473 16 H HA 0.593 5.150 4.556 0.001 0.000 0.327 16 H C -1.530 173.689 175.328 -0.182 0.000 1.105 16 H CA -0.134 55.950 56.048 0.060 0.000 1.280 16 H CB 1.025 30.775 29.762 -0.020 0.000 1.450 16 H HN 0.296 nan 8.280 nan 0.000 0.492 17 F N 3.997 123.562 119.950 -0.642 0.000 2.495 17 F HA 0.291 4.819 4.527 0.001 0.000 0.327 17 F C -0.118 175.327 175.800 -0.592 0.000 1.103 17 F CA -0.661 56.939 58.000 -0.667 0.000 0.949 17 F CB 1.519 39.778 39.000 -1.234 0.000 1.142 17 F HN 0.568 nan 8.300 nan 0.000 0.457 18 H N 3.783 122.748 119.070 -0.174 0.000 2.934 18 H HA 0.474 5.031 4.556 0.001 0.000 0.340 18 H C -1.571 173.878 175.328 0.200 0.000 1.008 18 H CA -0.746 55.344 56.048 0.070 0.000 1.317 18 H CB 1.802 31.701 29.762 0.229 0.000 1.670 18 H HN 0.794 nan 8.280 nan 0.000 0.516 19 R N 3.682 124.071 120.500 -0.184 0.000 2.621 19 R HA 0.188 4.528 4.340 0.001 0.000 0.292 19 R C -0.680 175.597 176.300 -0.039 0.000 0.969 19 R CA -0.672 55.464 56.100 0.060 0.000 0.887 19 R CB 1.294 31.763 30.300 0.282 0.000 1.180 19 R HN 0.754 nan 8.270 nan 0.000 0.450 20 D N 1.967 122.478 120.400 0.184 0.000 2.506 20 D HA -0.048 4.592 4.640 0.001 0.000 0.272 20 D C 0.564 176.936 176.300 0.121 0.000 1.214 20 D CA -0.370 53.729 54.000 0.165 0.000 1.067 20 D CB 0.630 41.633 40.800 0.339 0.000 1.117 20 D HN 0.715 nan 8.370 nan 0.000 0.578 21 E N -0.736 119.523 120.200 0.099 0.000 2.409 21 E HA -0.147 4.203 4.350 0.001 0.000 0.198 21 E C 0.526 177.169 176.600 0.072 0.000 1.024 21 E CA 0.607 57.048 56.400 0.068 0.000 0.861 21 E CB -0.377 29.355 29.700 0.052 0.000 0.788 21 E HN 0.289 nan 8.360 nan 0.000 0.521 22 N N 0.540 119.301 118.700 0.101 0.000 2.336 22 N HA 0.054 4.794 4.740 0.001 0.000 0.189 22 N C 0.837 176.389 175.510 0.070 0.000 1.113 22 N CA 0.809 53.909 53.050 0.082 0.000 0.858 22 N CB 1.212 39.761 38.487 0.102 0.000 0.970 22 N HN 0.434 nan 8.380 nan 0.000 0.471 23 G N 1.335 110.185 108.800 0.085 0.000 2.143 23 G HA2 -0.265 3.696 3.960 0.001 0.000 0.249 23 G HA3 -0.265 3.696 3.960 0.001 0.000 0.249 23 G C -0.009 174.930 174.900 0.065 0.000 0.981 23 G CA -0.294 44.852 45.100 0.076 0.000 0.665 23 G HN 0.323 nan 8.290 nan 0.000 0.528 24 I N 0.819 121.430 120.570 0.069 0.000 2.337 24 I HA 0.431 4.602 4.170 0.001 0.000 0.291 24 I C 0.319 176.429 176.117 -0.013 0.000 1.046 24 I CA -0.727 60.535 61.300 -0.063 0.000 1.324 24 I CB 1.140 39.012 38.000 -0.213 0.000 1.409 24 I HN 0.125 nan 8.210 nan 0.000 0.494 25 L N 7.786 128.988 121.223 -0.034 0.000 2.287 25 L HA 0.401 4.742 4.340 0.001 0.000 0.287 25 L C -0.136 176.715 176.870 -0.031 0.000 1.022 25 L CA -0.001 54.869 54.840 0.049 0.000 0.814 25 L CB 1.272 43.403 42.059 0.121 0.000 1.217 25 L HN 0.551 nan 8.230 nan 0.000 0.420 26 E N 4.396 124.651 120.200 0.092 0.000 2.146 26 E HA 0.449 4.799 4.350 0.001 0.000 0.282 26 E C -1.601 174.987 176.600 -0.020 0.000 0.989 26 E CA -0.635 55.817 56.400 0.087 0.000 0.799 26 E CB 1.327 31.261 29.700 0.389 0.000 1.088 26 E HN 0.551 nan 8.360 nan 0.000 0.397 27 V N 5.916 125.754 119.914 -0.127 0.000 2.378 27 V HA 0.392 4.513 4.120 0.001 0.000 0.288 27 V C -0.078 175.903 176.094 -0.188 0.000 1.016 27 V CA -0.679 61.410 62.300 -0.352 0.000 0.840 27 V CB 1.340 32.926 31.823 -0.396 0.000 0.994 27 V HN 0.613 nan 8.190 nan 0.000 0.431 28 R N 5.322 125.731 120.500 -0.150 0.000 2.393 28 R HA 0.648 4.989 4.340 0.001 0.000 0.315 28 R C -0.584 175.719 176.300 0.005 0.000 0.952 28 R CA -0.623 55.466 56.100 -0.020 0.000 0.842 28 R CB 1.200 31.536 30.300 0.061 0.000 1.163 28 R HN 0.707 nan 8.270 nan 0.000 0.450 29 M N 4.560 124.135 119.600 -0.041 0.000 2.217 29 M HA 0.232 4.713 4.480 0.001 0.000 0.354 29 M C -0.447 175.921 176.300 0.113 0.000 1.225 29 M CA 0.081 55.375 55.300 -0.010 0.000 1.137 29 M CB 0.969 33.511 32.600 -0.096 0.000 1.576 29 M HN 0.787 nan 8.290 nan 0.000 0.461 30 H N -0.849 118.246 119.070 0.043 0.000 3.014 30 H HA 0.550 5.106 4.556 0.001 0.000 0.337 30 H C -1.648 173.715 175.328 0.058 0.000 1.320 30 H CA -1.049 55.022 56.048 0.038 0.000 1.128 30 H CB 1.201 30.980 29.762 0.029 0.000 1.862 30 H HN 0.446 nan 8.280 nan 0.000 0.536 31 T N 3.188 117.750 114.554 0.013 0.000 2.912 31 T HA 0.253 4.604 4.350 0.001 0.000 0.326 31 T C -0.273 174.512 174.700 0.142 0.000 1.080 31 T CA -0.786 61.304 62.100 -0.017 0.000 1.000 31 T CB -0.113 68.752 68.868 -0.005 0.000 1.008 31 T HN 0.760 nan 8.240 nan 0.000 0.473 32 N N 2.380 121.215 118.700 0.226 0.000 2.735 32 N HA -0.238 4.503 4.740 0.001 0.000 0.248 32 N C 1.191 176.825 175.510 0.207 0.000 1.083 32 N CA 1.502 54.684 53.050 0.221 0.000 0.703 32 N CB -1.308 37.242 38.487 0.104 0.000 1.005 32 N HN 1.242 nan 8.380 nan 0.000 0.550 33 G N -2.500 106.503 108.800 0.339 0.000 2.205 33 G HA2 -0.335 3.625 3.960 0.001 0.000 0.261 33 G HA3 -0.335 3.625 3.960 0.001 0.000 0.261 33 G C 0.318 175.260 174.900 0.071 0.000 0.980 33 G CA 0.719 45.844 45.100 0.042 0.000 0.632 33 G HN 0.566 nan 8.290 nan 0.000 0.533 34 S N 0.019 115.789 115.700 0.117 0.000 2.738 34 S HA 0.689 5.160 4.470 0.001 0.000 0.284 34 S C 0.809 175.464 174.600 0.091 0.000 1.146 34 S CA 0.088 58.334 58.200 0.078 0.000 0.997 34 S CB 1.255 64.491 63.200 0.061 0.000 1.081 34 S HN 0.639 nan 8.310 nan 0.000 0.553 35 S N 1.315 117.053 115.700 0.064 0.000 2.558 35 S HA 0.057 4.528 4.470 0.001 0.000 0.291 35 S C 0.023 174.656 174.600 0.055 0.000 1.306 35 S CA -0.413 57.822 58.200 0.057 0.000 1.056 35 S CB -0.111 63.120 63.200 0.053 0.000 0.836 35 S HN 0.472 nan 8.310 nan 0.000 0.504 36 L N 4.214 125.461 121.223 0.040 0.000 2.499 36 L HA 0.156 4.497 4.340 0.001 0.000 0.273 36 L C -0.589 176.319 176.870 0.063 0.000 1.195 36 L CA 0.509 55.374 54.840 0.042 0.000 0.882 36 L CB 0.274 42.360 42.059 0.046 0.000 1.133 36 L HN 0.432 nan 8.230 nan 0.000 0.483 37 V N 6.926 126.868 119.914 0.047 0.000 2.333 37 V HA 0.198 4.319 4.120 0.001 0.000 0.274 37 V C 0.011 176.140 176.094 0.058 0.000 1.028 37 V CA -0.532 61.806 62.300 0.065 0.000 0.851 37 V CB 0.623 32.466 31.823 0.032 0.000 1.000 37 V HN 0.586 nan 8.190 nan 0.000 0.456 38 F N 5.406 125.352 119.950 -0.007 0.000 2.484 38 F HA 0.526 5.053 4.527 0.001 0.000 0.360 38 F C 0.836 176.604 175.800 -0.052 0.000 1.101 38 F CA 0.371 58.351 58.000 -0.034 0.000 1.251 38 F CB 1.036 40.076 39.000 0.067 0.000 1.132 38 F HN 0.649 nan 8.300 nan 0.000 0.570 39 T N 1.108 115.248 114.554 -0.691 0.000 2.838 39 T HA 0.466 4.817 4.350 0.001 0.000 0.292 39 T C 0.912 175.321 174.700 -0.485 0.000 1.113 39 T CA -0.402 61.457 62.100 -0.402 0.000 1.008 39 T CB 1.105 69.788 68.868 -0.308 0.000 1.259 39 T HN 0.622 nan 8.240 nan 0.000 0.520 40 G N 0.129 108.777 108.800 -0.254 0.000 2.469 40 G HA2 -0.239 3.721 3.960 0.001 0.000 0.220 40 G HA3 -0.239 3.721 3.960 0.001 0.000 0.220 40 G C 1.278 176.052 174.900 -0.211 0.000 1.136 40 G CA 1.265 46.248 45.100 -0.194 0.000 0.759 40 G HN 0.896 nan 8.290 nan 0.000 0.562 41 K N 0.366 120.616 120.400 -0.249 0.000 2.026 41 K HA -0.148 4.173 4.320 0.001 0.000 0.208 41 K C 2.818 179.195 176.600 -0.372 0.000 1.048 41 K CA 2.036 58.184 56.287 -0.231 0.000 0.929 41 K CB -0.434 31.955 32.500 -0.185 0.000 0.713 41 K HN 0.439 nan 8.250 nan 0.000 0.439 42 T N -1.540 112.596 114.554 -0.696 0.000 2.867 42 T HA -0.178 4.173 4.350 0.001 0.000 0.268 42 T C 1.965 176.051 174.700 -1.024 0.000 1.057 42 T CA 1.122 62.477 62.100 -1.241 0.000 1.136 42 T CB -0.546 67.181 68.868 -1.902 0.000 0.874 42 T HN 0.320 nan 8.240 nan 0.000 0.466 43 H N 1.600 120.181 119.070 -0.814 0.000 2.387 43 H HA 0.027 4.583 4.556 0.001 0.000 0.299 43 H C 2.569 177.835 175.328 -0.104 0.000 1.090 43 H CA 1.753 57.663 56.048 -0.230 0.000 1.332 43 H CB -0.036 29.699 29.762 -0.045 0.000 1.386 43 H HN 0.450 nan 8.280 nan 0.000 0.516 44 R N 0.504 120.984 120.500 -0.034 0.000 2.100 44 R HA -0.038 4.302 4.340 0.001 0.000 0.220 44 R C 1.933 178.248 176.300 0.025 0.000 1.091 44 R CA 1.055 57.177 56.100 0.037 0.000 0.986 44 R CB 0.203 30.520 30.300 0.029 0.000 0.888 44 R HN 0.359 nan 8.270 nan 0.000 0.444 45 E N -0.411 119.774 120.200 -0.025 0.000 2.190 45 E HA -0.062 4.288 4.350 0.001 0.000 0.191 45 E C 1.640 178.266 176.600 0.043 0.000 0.978 45 E CA 0.376 56.839 56.400 0.104 0.000 0.839 45 E CB 0.047 29.874 29.700 0.212 0.000 0.787 45 E HN 0.225 nan 8.360 nan 0.000 0.473 46 F N 1.258 121.008 119.950 -0.333 0.000 2.161 46 F HA -0.088 4.440 4.527 0.001 0.000 0.300 46 F C -0.681 174.698 175.800 -0.701 0.000 1.089 46 F CA 0.423 58.013 58.000 -0.684 0.000 1.282 46 F CB -1.918 36.754 39.000 -0.547 0.000 1.010 46 F HN 0.076 nan 8.300 nan 0.000 0.485 47 P HA -0.123 nan 4.420 nan 0.000 0.216 47 P C 1.227 178.528 177.300 0.001 0.000 1.150 47 P CA 1.588 64.673 63.100 -0.026 0.000 0.837 47 P CB -0.001 31.691 31.700 -0.014 0.000 0.786 48 D N -0.493 119.910 120.400 0.006 0.000 2.144 48 D HA -0.070 4.570 4.640 0.001 0.000 0.200 48 D C 2.070 178.373 176.300 0.006 0.000 0.978 48 D CA 1.411 55.462 54.000 0.086 0.000 0.833 48 D CB -0.667 40.255 40.800 0.204 0.000 0.961 48 D HN 0.049 nan 8.370 nan 0.000 0.470 49 A N 0.617 123.192 122.820 -0.407 0.000 1.877 49 A HA -0.175 4.146 4.320 0.001 0.000 0.216 49 A C 1.959 179.393 177.584 -0.250 0.000 1.186 49 A CA 1.066 52.696 52.037 -0.679 0.000 0.620 49 A CB -0.921 17.302 19.000 -1.295 0.000 0.822 49 A HN 0.111 nan 8.150 nan 0.000 0.443 50 F N -1.720 118.123 119.950 -0.179 0.000 2.171 50 F HA -0.099 4.429 4.527 0.001 0.000 0.300 50 F C 2.169 177.908 175.800 -0.101 0.000 1.090 50 F CA 0.640 58.547 58.000 -0.155 0.000 1.293 50 F CB -1.345 37.536 39.000 -0.199 0.000 1.013 50 F HN 0.412 nan 8.300 nan 0.000 0.486 51 Y N 1.150 121.466 120.300 0.026 0.000 2.145 51 Y HA -0.262 4.289 4.550 0.001 0.000 0.286 51 Y C 2.272 178.116 175.900 -0.094 0.000 1.145 51 Y CA 1.768 59.854 58.100 -0.023 0.000 1.148 51 Y CB -0.313 38.139 38.460 -0.014 0.000 0.981 51 Y HN -0.067 nan 8.280 nan 0.000 0.507 52 D N 0.261 120.699 120.400 0.063 0.000 2.123 52 D HA -0.216 4.425 4.640 0.001 0.000 0.196 52 D C 2.216 178.188 176.300 -0.547 0.000 0.992 52 D CA 1.816 55.642 54.000 -0.290 0.000 0.833 52 D CB -0.388 40.119 40.800 -0.487 0.000 0.954 52 D HN 0.443 nan 8.370 nan 0.000 0.455 53 I N 1.085 121.480 120.570 -0.292 0.000 2.226 53 I HA -0.280 3.890 4.170 0.001 0.000 0.245 53 I C 2.478 178.564 176.117 -0.053 0.000 1.100 53 I CA 1.376 62.646 61.300 -0.050 0.000 1.374 53 I CB -0.281 37.810 38.000 0.153 0.000 1.057 53 I HN 0.012 nan 8.210 nan 0.000 0.413 54 S N 0.682 116.312 115.700 -0.117 0.000 2.423 54 S HA -0.203 4.268 4.470 0.001 0.000 0.231 54 S C 2.136 176.635 174.600 -0.168 0.000 1.014 54 S CA 0.778 58.880 58.200 -0.164 0.000 0.965 54 S CB -0.430 62.603 63.200 -0.278 0.000 0.785 54 S HN 0.419 nan 8.310 nan 0.000 0.495 55 R N 1.331 121.729 120.500 -0.170 0.000 2.153 55 R HA 0.026 4.366 4.340 0.001 0.000 0.218 55 R C -0.163 176.126 176.300 -0.019 0.000 1.072 55 R CA 1.000 57.047 56.100 -0.089 0.000 0.990 55 R CB -0.316 29.985 30.300 0.001 0.000 0.889 55 R HN 0.368 nan 8.270 nan 0.000 0.452 56 D N 0.836 121.239 120.400 0.005 0.000 2.352 56 D HA 0.030 4.670 4.640 0.001 0.000 0.245 56 D C 0.385 176.727 176.300 0.071 0.000 1.224 56 D CA 0.005 54.059 54.000 0.090 0.000 0.879 56 D CB 0.759 41.706 40.800 0.245 0.000 1.057 56 D HN 0.097 nan 8.370 nan 0.000 0.491 57 R N 2.361 122.886 120.500 0.042 0.000 2.285 57 R HA -0.043 4.297 4.340 0.001 0.000 0.213 57 R C 0.538 176.856 176.300 0.030 0.000 1.068 57 R CA 0.514 56.627 56.100 0.022 0.000 1.004 57 R CB 0.322 30.625 30.300 0.006 0.000 0.873 57 R HN 0.428 nan 8.270 nan 0.000 0.467 58 D N 0.629 121.061 120.400 0.053 0.000 2.348 58 D HA -0.042 4.598 4.640 0.001 0.000 0.216 58 D C -0.074 176.277 176.300 0.085 0.000 0.970 58 D CA 0.665 54.698 54.000 0.056 0.000 0.889 58 D CB -0.049 40.778 40.800 0.046 0.000 0.912 58 D HN 0.084 nan 8.370 nan 0.000 0.524 59 N N 1.038 119.804 118.700 0.110 0.000 2.411 59 N HA 0.123 4.863 4.740 0.001 0.000 0.259 59 N C 1.080 176.616 175.510 0.043 0.000 1.103 59 N CA 0.093 53.208 53.050 0.108 0.000 0.954 59 N CB 1.226 39.798 38.487 0.142 0.000 1.085 59 N HN 0.143 nan 8.380 nan 0.000 0.485 60 R N 0.674 121.189 120.500 0.025 0.000 2.250 60 R HA 0.279 4.620 4.340 0.001 0.000 0.194 60 R C -0.189 176.094 176.300 -0.028 0.000 0.927 60 R CA 0.304 56.401 56.100 -0.006 0.000 1.052 60 R CB 0.790 31.089 30.300 -0.003 0.000 1.055 60 R HN 0.218 nan 8.270 nan 0.000 0.537 61 V N 1.061 120.951 119.914 -0.040 0.000 2.932 61 V HA 0.334 4.455 4.120 0.001 0.000 0.307 61 V C -0.827 175.209 176.094 -0.096 0.000 1.147 61 V CA -0.935 61.318 62.300 -0.078 0.000 0.951 61 V CB 2.744 34.501 31.823 -0.109 0.000 1.031 61 V HN -0.237 nan 8.190 nan 0.000 0.426 62 V N 4.860 124.715 119.914 -0.099 0.000 2.555 62 V HA 0.579 4.699 4.120 0.001 0.000 0.302 62 V C -0.470 175.541 176.094 -0.138 0.000 1.038 62 V CA -0.470 61.771 62.300 -0.099 0.000 0.887 62 V CB 1.935 33.724 31.823 -0.056 0.000 0.991 62 V HN 0.702 nan 8.190 nan 0.000 0.434 63 I N 5.348 125.818 120.570 -0.167 0.000 2.362 63 I HA 0.421 4.591 4.170 0.001 0.000 0.289 63 I C -0.815 175.267 176.117 -0.057 0.000 0.994 63 I CA -0.566 60.647 61.300 -0.145 0.000 1.158 63 I CB 1.677 39.520 38.000 -0.261 0.000 1.315 63 I HN 0.383 nan 8.210 nan 0.000 0.451 64 L N 6.841 128.066 121.223 0.003 0.000 2.296 64 L HA 0.719 5.059 4.340 0.001 0.000 0.286 64 L C -0.252 176.731 176.870 0.189 0.000 1.023 64 L CA 0.516 55.397 54.840 0.069 0.000 0.812 64 L CB 1.623 43.735 42.059 0.090 0.000 1.223 64 L HN 0.664 nan 8.230 nan 0.000 0.421 65 T N 2.371 117.025 114.554 0.167 0.000 2.787 65 T HA 0.798 5.149 4.350 0.001 0.000 0.297 65 T C -0.307 174.436 174.700 0.070 0.000 1.221 65 T CA -0.007 62.235 62.100 0.237 0.000 1.006 65 T CB 1.225 70.200 68.868 0.178 0.000 1.328 65 T HN 0.832 nan 8.240 nan 0.000 0.509 66 G N 0.621 109.461 108.800 0.066 0.000 2.795 66 G HA2 0.650 4.611 3.960 0.001 0.000 0.267 66 G HA3 0.650 4.611 3.960 0.001 0.000 0.267 66 G C -0.904 174.017 174.900 0.035 0.000 1.362 66 G CA -0.499 44.559 45.100 -0.070 0.000 1.048 66 G HN 0.775 nan 8.290 nan 0.000 0.547 67 S N -1.599 114.122 115.700 0.034 0.000 2.566 67 S HA 0.754 5.224 4.470 0.001 0.000 0.298 67 S C 0.667 175.296 174.600 0.048 0.000 1.083 67 S CA 0.318 58.545 58.200 0.045 0.000 0.978 67 S CB 1.272 64.511 63.200 0.065 0.000 1.073 67 S HN 1.972 nan 8.310 nan 0.000 0.491 68 G N 2.494 111.315 108.800 0.035 0.000 2.564 68 G HA2 -0.274 3.686 3.960 0.001 0.000 0.273 68 G HA3 -0.274 3.686 3.960 0.001 0.000 0.273 68 G C -0.064 174.864 174.900 0.046 0.000 1.242 68 G CA 0.619 45.740 45.100 0.034 0.000 0.951 68 G HN 0.892 nan 8.290 nan 0.000 0.564 69 D N 0.744 121.171 120.400 0.044 0.000 2.368 69 D HA 0.579 5.219 4.640 0.001 0.000 0.218 69 D C 0.649 176.985 176.300 0.059 0.000 1.112 69 D CA 1.163 55.191 54.000 0.046 0.000 0.834 69 D CB 0.057 40.877 40.800 0.032 0.000 0.953 69 D HN 1.420 nan 8.370 nan 0.000 0.505 70 A N -0.504 122.363 122.820 0.079 0.000 2.449 70 A HA 0.481 4.802 4.320 0.001 0.000 0.302 70 A C -0.426 177.257 177.584 0.165 0.000 1.048 70 A CA -1.007 51.096 52.037 0.110 0.000 0.708 70 A CB 0.844 19.898 19.000 0.089 0.000 1.274 70 A HN 0.169 nan 8.150 nan 0.000 0.410 71 W N 2.584 123.894 121.300 0.017 0.000 2.488 71 W HA 0.385 5.045 4.660 0.001 0.000 0.304 71 W C 0.445 177.019 176.519 0.092 0.000 1.175 71 W CA 1.208 58.583 57.345 0.051 0.000 1.365 71 W CB 0.198 29.672 29.460 0.024 0.000 1.131 71 W HN 0.470 nan 8.180 nan 0.000 0.520 72 M N -0.071 119.729 119.600 0.333 0.000 2.265 72 M HA 0.341 4.822 4.480 0.001 0.000 0.251 72 M C -0.768 175.649 176.300 0.195 0.000 1.005 72 M CA 0.055 55.443 55.300 0.146 0.000 0.998 72 M CB 1.582 34.192 32.600 0.017 0.000 2.070 72 M HN 0.019 nan 8.290 nan 0.000 0.476 73 A N 3.566 126.461 122.820 0.124 0.000 2.600 73 A HA 0.456 4.776 4.320 0.001 0.000 0.252 73 A C -0.205 177.425 177.584 0.077 0.000 1.200 73 A CA -0.057 52.037 52.037 0.095 0.000 0.981 73 A CB 0.602 19.648 19.000 0.077 0.000 1.207 73 A HN 0.710 nan 8.150 nan 0.000 0.577 74 E N -0.657 119.599 120.200 0.093 0.000 2.317 74 E HA 0.685 5.036 4.350 0.001 0.000 0.270 74 E C -1.698 174.986 176.600 0.140 0.000 0.885 74 E CA -0.527 55.929 56.400 0.095 0.000 0.760 74 E CB 2.707 32.454 29.700 0.079 0.000 1.227 74 E HN 0.327 nan 8.360 nan 0.000 0.434 75 I N 1.146 121.803 120.570 0.145 0.000 2.722 75 I HA 0.237 4.407 4.170 0.001 0.000 0.295 75 I C -1.648 174.566 176.117 0.162 0.000 1.161 75 I CA -0.615 60.805 61.300 0.201 0.000 1.032 75 I CB 1.967 40.111 38.000 0.241 0.000 1.244 75 I HN 0.412 nan 8.210 nan 0.000 0.421 76 D N 6.042 126.520 120.400 0.130 0.000 2.485 76 D HA 0.115 4.756 4.640 0.001 0.000 0.221 76 D C 0.452 176.826 176.300 0.122 0.000 1.112 76 D CA -0.012 54.049 54.000 0.101 0.000 0.911 76 D CB 0.435 41.256 40.800 0.035 0.000 1.019 76 D HN 0.479 nan 8.370 nan 0.000 0.516 77 F N 3.731 123.712 119.950 0.053 0.000 2.186 77 F HA 0.023 4.551 4.527 0.001 0.000 0.299 77 F C -0.816 175.013 175.800 0.048 0.000 1.090 77 F CA 0.672 58.708 58.000 0.059 0.000 1.307 77 F CB -0.449 38.578 39.000 0.045 0.000 1.019 77 F HN 0.379 nan 8.300 nan 0.000 0.489 78 P HA -0.211 nan 4.420 nan 0.000 0.216 78 P C 1.810 179.134 177.300 0.039 0.000 1.150 78 P CA 2.167 65.343 63.100 0.127 0.000 0.837 78 P CB -0.343 31.412 31.700 0.091 0.000 0.786 79 S N -0.926 114.777 115.700 0.004 0.000 2.469 79 S HA -0.095 4.375 4.470 0.001 0.000 0.238 79 S C 1.774 176.319 174.600 -0.092 0.000 0.998 79 S CA 0.781 58.955 58.200 -0.044 0.000 0.957 79 S CB -1.518 61.648 63.200 -0.057 0.000 0.764 79 S HN 0.095 nan 8.310 nan 0.000 0.514 80 L N 1.093 122.227 121.223 -0.148 0.000 2.376 80 L HA 0.231 4.572 4.340 0.001 0.000 0.219 80 L C 1.586 178.383 176.870 -0.123 0.000 1.133 80 L CA 0.423 55.138 54.840 -0.210 0.000 0.816 80 L CB -1.374 40.431 42.059 -0.424 0.000 0.933 80 L HN 0.705 nan 8.230 nan 0.000 0.449 81 G N 0.197 108.966 108.800 -0.051 0.000 2.655 81 G HA2 -0.231 3.729 3.960 0.001 0.000 0.680 81 G HA3 -0.231 3.729 3.960 0.001 0.000 0.680 81 G C -0.884 174.052 174.900 0.061 0.000 1.302 81 G CA -0.445 44.657 45.100 0.003 0.000 0.872 81 G HN 0.135 nan 8.290 nan 0.000 0.540 82 D N 0.484 120.932 120.400 0.080 0.000 2.455 82 D HA 0.317 4.957 4.640 0.001 0.000 0.234 82 D C 2.005 178.404 176.300 0.166 0.000 1.224 82 D CA 0.506 54.574 54.000 0.114 0.000 0.999 82 D CB 0.524 41.375 40.800 0.086 0.000 1.072 82 D HN 1.232 nan 8.370 nan 0.000 0.514 83 V N 1.892 121.944 119.914 0.230 0.000 2.913 83 V HA -0.140 3.980 4.120 0.001 0.000 0.260 83 V C 1.885 178.117 176.094 0.229 0.000 1.098 83 V CA 1.876 64.395 62.300 0.365 0.000 1.121 83 V CB -1.344 30.760 31.823 0.469 0.000 0.714 83 V HN 0.601 nan 8.190 nan 0.000 0.487 84 T N -2.014 112.624 114.554 0.139 0.000 3.118 84 T HA 0.029 4.380 4.350 0.001 0.000 0.260 84 T C 0.856 175.595 174.700 0.064 0.000 1.139 84 T CA 0.583 62.720 62.100 0.062 0.000 1.085 84 T CB -0.688 68.207 68.868 0.044 0.000 0.934 84 T HN 0.527 nan 8.240 nan 0.000 0.518 85 N N 2.587 121.349 118.700 0.103 0.000 2.426 85 N HA 0.276 5.016 4.740 0.001 0.000 0.257 85 N C -1.765 173.828 175.510 0.138 0.000 1.002 85 N CA -2.661 50.444 53.050 0.093 0.000 0.942 85 N CB 2.030 40.566 38.487 0.083 0.000 1.112 85 N HN -0.016 nan 8.380 nan 0.000 0.499 86 P HA -0.120 nan 4.420 nan 0.000 0.221 86 P C 0.666 178.062 177.300 0.161 0.000 1.145 86 P CA 1.099 64.292 63.100 0.155 0.000 0.795 86 P CB 0.449 32.199 31.700 0.082 0.000 0.775 87 R N -0.300 120.265 120.500 0.107 0.000 2.148 87 R HA -0.046 4.295 4.340 0.001 0.000 0.223 87 R C 2.050 178.403 176.300 0.087 0.000 1.088 87 R CA 0.818 56.967 56.100 0.082 0.000 0.985 87 R CB -0.210 30.121 30.300 0.051 0.000 0.880 87 R HN 0.246 nan 8.270 nan 0.000 0.451 88 E N -0.102 120.167 120.200 0.116 0.000 2.127 88 E HA -0.127 4.223 4.350 0.001 0.000 0.191 88 E C 1.581 178.260 176.600 0.133 0.000 0.964 88 E CA 0.352 56.813 56.400 0.101 0.000 0.832 88 E CB -0.267 29.492 29.700 0.097 0.000 0.790 88 E HN 0.430 nan 8.360 nan 0.000 0.465 89 W N 2.635 123.966 121.300 0.051 0.000 2.350 89 W HA -0.225 4.436 4.660 0.001 0.000 0.289 89 W C 1.218 177.820 176.519 0.139 0.000 1.215 89 W CA 1.826 59.217 57.345 0.077 0.000 1.236 89 W CB 0.034 29.535 29.460 0.067 0.000 1.130 89 W HN 0.077 nan 8.180 nan 0.000 0.541 90 D N 0.490 120.979 120.400 0.149 0.000 2.178 90 D HA -0.192 4.448 4.640 0.001 0.000 0.201 90 D C 1.994 178.379 176.300 0.141 0.000 0.980 90 D CA 1.696 55.783 54.000 0.145 0.000 0.842 90 D CB -0.052 40.827 40.800 0.132 0.000 0.948 90 D HN 0.121 nan 8.370 nan 0.000 0.472 91 K N -0.780 119.644 120.400 0.040 0.000 2.026 91 K HA -0.085 4.235 4.320 0.001 0.000 0.208 91 K C 2.151 178.775 176.600 0.040 0.000 1.048 91 K CA 1.624 57.941 56.287 0.050 0.000 0.929 91 K CB -0.221 32.279 32.500 0.000 0.000 0.713 91 K HN 0.111 nan 8.250 nan 0.000 0.439 92 T N 0.549 114.959 114.554 -0.240 0.000 2.746 92 T HA -0.193 4.158 4.350 0.001 0.000 0.267 92 T C 1.581 176.111 174.700 -0.283 0.000 1.039 92 T CA 1.331 63.149 62.100 -0.471 0.000 1.142 92 T CB -0.432 67.752 68.868 -1.140 0.000 0.866 92 T HN 0.300 nan 8.240 nan 0.000 0.444 93 Y N 0.288 120.265 120.300 -0.539 0.000 2.097 93 Y HA -0.246 4.305 4.550 0.001 0.000 0.282 93 Y C 2.336 178.284 175.900 0.081 0.000 1.152 93 Y CA 1.478 59.486 58.100 -0.153 0.000 1.136 93 Y CB -0.582 37.863 38.460 -0.025 0.000 0.975 93 Y HN 0.314 nan 8.280 nan 0.000 0.498 94 W N 1.633 122.895 121.300 -0.063 0.000 2.358 94 W HA -0.148 4.512 4.660 0.001 0.000 0.303 94 W C 2.120 178.583 176.519 -0.093 0.000 1.208 94 W CA 2.367 59.641 57.345 -0.119 0.000 1.274 94 W CB -0.235 29.248 29.460 0.039 0.000 1.138 94 W HN 0.203 nan 8.180 nan 0.000 0.515 95 E N -0.770 119.583 120.200 0.254 0.000 2.204 95 E HA -0.118 4.232 4.350 0.001 0.000 0.194 95 E C 2.388 178.946 176.600 -0.071 0.000 0.989 95 E CA 1.136 57.605 56.400 0.115 0.000 0.824 95 E CB -0.673 29.202 29.700 0.293 0.000 0.756 95 E HN 0.428 nan 8.360 nan 0.000 0.477 96 G N 1.408 110.227 108.800 0.031 0.000 2.403 96 G HA2 -0.222 3.738 3.960 0.001 0.000 0.216 96 G HA3 -0.222 3.738 3.960 0.001 0.000 0.216 96 G C 1.402 176.256 174.900 -0.076 0.000 1.154 96 G CA 0.341 45.464 45.100 0.039 0.000 0.784 96 G HN 0.085 nan 8.290 nan 0.000 0.538 97 K N 0.257 120.513 120.400 -0.240 0.000 2.025 97 K HA -0.016 4.305 4.320 0.001 0.000 0.207 97 K C 2.506 178.935 176.600 -0.284 0.000 1.049 97 K CA 0.898 57.016 56.287 -0.281 0.000 0.933 97 K CB -0.080 32.162 32.500 -0.429 0.000 0.714 97 K HN -0.003 nan 8.250 nan 0.000 0.438 98 K N 0.985 121.127 120.400 -0.430 0.000 2.097 98 K HA -0.071 4.249 4.320 0.001 0.000 0.205 98 K C 2.143 178.641 176.600 -0.170 0.000 1.050 98 K CA 0.648 56.700 56.287 -0.392 0.000 0.938 98 K CB -0.601 31.517 32.500 -0.636 0.000 0.718 98 K HN 0.022 nan 8.250 nan 0.000 0.442 99 V N 1.401 121.245 119.914 -0.116 0.000 2.343 99 V HA -0.182 3.939 4.120 0.001 0.000 0.247 99 V C 2.088 178.173 176.094 -0.015 0.000 1.051 99 V CA 1.365 63.665 62.300 0.001 0.000 1.036 99 V CB -0.131 31.704 31.823 0.019 0.000 0.654 99 V HN 0.194 nan 8.190 nan 0.000 0.451 100 L N -0.638 120.565 121.223 -0.034 0.000 2.131 100 L HA -0.134 4.206 4.340 0.001 0.000 0.206 100 L C 2.589 179.406 176.870 -0.089 0.000 1.087 100 L CA 1.831 56.640 54.840 -0.053 0.000 0.767 100 L CB -0.637 41.421 42.059 -0.002 0.000 0.917 100 L HN 0.400 nan 8.230 nan 0.000 0.441 101 Q N 0.469 120.216 119.800 -0.089 0.000 2.096 101 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 101 Q C 1.928 177.878 176.000 -0.084 0.000 0.982 101 Q CA 1.809 57.559 55.803 -0.088 0.000 0.850 101 Q CB 0.155 28.833 28.738 -0.099 0.000 0.901 101 Q HN 0.454 nan 8.270 nan 0.000 0.422 102 N N 0.185 118.853 118.700 -0.053 0.000 2.216 102 N HA -0.123 4.618 4.740 0.001 0.000 0.183 102 N C 1.574 177.027 175.510 -0.095 0.000 1.017 102 N CA 0.662 53.700 53.050 -0.021 0.000 0.861 102 N CB -0.298 38.260 38.487 0.117 0.000 0.986 102 N HN 0.200 nan 8.380 nan 0.000 0.428 103 L N 0.993 122.107 121.223 -0.182 0.000 2.027 103 L HA 0.027 4.368 4.340 0.001 0.000 0.206 103 L C 1.882 178.574 176.870 -0.297 0.000 1.074 103 L CA 1.287 55.858 54.840 -0.448 0.000 0.745 103 L CB -0.630 40.991 42.059 -0.730 0.000 0.898 103 L HN 0.084 nan 8.230 nan 0.000 0.433 104 L N -0.672 120.426 121.223 -0.207 0.000 2.131 104 L HA -0.183 4.158 4.340 0.001 0.000 0.210 104 L C 1.535 178.321 176.870 -0.139 0.000 1.092 104 L CA 1.006 55.751 54.840 -0.158 0.000 0.759 104 L CB -0.558 41.429 42.059 -0.121 0.000 0.903 104 L HN 0.242 nan 8.230 nan 0.000 0.435 105 D N -0.145 120.170 120.400 -0.142 0.000 2.349 105 D HA 0.117 4.758 4.640 0.001 0.000 0.224 105 D C 0.700 176.908 176.300 -0.155 0.000 1.029 105 D CA 0.255 54.170 54.000 -0.141 0.000 0.879 105 D CB -0.053 40.653 40.800 -0.158 0.000 0.906 105 D HN 0.192 nan 8.370 nan 0.000 0.528 106 I N 1.066 121.543 120.570 -0.155 0.000 2.741 106 I HA -0.112 4.059 4.170 0.001 0.000 0.288 106 I C 1.210 177.269 176.117 -0.098 0.000 1.192 106 I CA 0.531 61.753 61.300 -0.129 0.000 1.426 106 I CB 0.580 38.499 38.000 -0.136 0.000 1.367 106 I HN -0.193 nan 8.210 nan 0.000 0.563 107 E N 6.298 126.453 120.200 -0.075 0.000 2.499 107 E HA 0.215 4.565 4.350 0.001 0.000 0.207 107 E C -0.813 175.767 176.600 -0.034 0.000 1.034 107 E CA -0.205 56.168 56.400 -0.044 0.000 1.098 107 E CB 0.338 30.021 29.700 -0.027 0.000 1.148 107 E HN 0.474 nan 8.360 nan 0.000 0.447 108 V N -3.728 116.158 119.914 -0.047 0.000 3.159 108 V HA 0.713 4.833 4.120 0.001 0.000 0.308 108 V C -2.799 173.262 176.094 -0.055 0.000 1.190 108 V CA -3.079 59.193 62.300 -0.045 0.000 1.037 108 V CB 1.587 33.385 31.823 -0.041 0.000 1.060 108 V HN -0.119 nan 8.190 nan 0.000 0.437 109 P HA 0.296 nan 4.420 nan 0.000 0.266 109 P C -0.786 176.470 177.300 -0.073 0.000 1.195 109 P CA 0.153 63.216 63.100 -0.061 0.000 0.768 109 P CB 0.664 32.330 31.700 -0.057 0.000 0.838 110 V N 5.098 124.966 119.914 -0.077 0.000 2.487 110 V HA 0.376 4.497 4.120 0.001 0.000 0.298 110 V C 0.296 176.350 176.094 -0.066 0.000 1.028 110 V CA -0.489 61.761 62.300 -0.083 0.000 0.860 110 V CB 1.461 33.222 31.823 -0.104 0.000 0.991 110 V HN 0.374 nan 8.190 nan 0.000 0.427 111 I N 3.089 123.619 120.570 -0.067 0.000 2.336 111 I HA 0.343 4.513 4.170 0.001 0.000 0.292 111 I C 0.462 176.569 176.117 -0.017 0.000 0.991 111 I CA 0.080 61.355 61.300 -0.042 0.000 1.227 111 I CB 1.722 39.681 38.000 -0.068 0.000 1.366 111 I HN 0.519 nan 8.210 nan 0.000 0.466 112 S N 5.042 120.747 115.700 0.007 0.000 2.489 112 S HA 0.534 5.004 4.470 0.001 0.000 0.277 112 S C 0.131 174.763 174.600 0.053 0.000 1.230 112 S CA -0.614 57.613 58.200 0.044 0.000 1.053 112 S CB 1.143 64.341 63.200 -0.003 0.000 0.955 112 S HN 0.686 nan 8.310 nan 0.000 0.488 113 A N 4.009 126.892 122.820 0.106 0.000 2.412 113 A HA 0.526 4.846 4.320 0.001 0.000 0.334 113 A C -0.257 177.427 177.584 0.167 0.000 1.419 113 A CA -0.632 51.471 52.037 0.111 0.000 0.930 113 A CB 0.073 19.142 19.000 0.116 0.000 1.149 113 A HN 0.623 nan 8.150 nan 0.000 0.515 114 V N 3.498 123.459 119.914 0.077 0.000 2.387 114 V HA 0.049 4.169 4.120 0.001 0.000 0.260 114 V C 0.939 177.086 176.094 0.089 0.000 1.054 114 V CA 0.319 62.634 62.300 0.025 0.000 0.967 114 V CB -0.039 31.675 31.823 -0.182 0.000 1.036 114 V HN 1.014 nan 8.190 nan 0.000 0.481 115 N N 3.403 122.227 118.700 0.207 0.000 2.276 115 N HA 0.486 5.227 4.740 0.001 0.000 0.212 115 N C 0.473 176.044 175.510 0.103 0.000 1.127 115 N CA 0.294 53.428 53.050 0.140 0.000 0.834 115 N CB 0.850 39.430 38.487 0.156 0.000 1.014 115 N HN 0.780 nan 8.380 nan 0.000 0.491 116 G N -0.515 108.329 108.800 0.074 0.000 2.356 116 G HA2 0.390 4.351 3.960 0.001 0.000 0.266 116 G HA3 0.390 4.351 3.960 0.001 0.000 0.266 116 G C -1.518 173.377 174.900 -0.009 0.000 1.312 116 G CA -0.572 44.545 45.100 0.029 0.000 0.922 116 G HN 0.401 nan 8.290 nan 0.000 0.480 117 A N -0.489 122.334 122.820 0.005 0.000 2.546 117 A HA 0.593 4.914 4.320 0.001 0.000 0.243 117 A C 0.753 178.374 177.584 0.062 0.000 1.063 117 A CA 1.396 53.419 52.037 -0.023 0.000 0.757 117 A CB -0.059 18.951 19.000 0.015 0.000 0.991 117 A HN 2.373 nan 8.150 nan 0.000 0.503 118 A N 3.321 126.112 122.820 -0.048 0.000 2.664 118 A HA 0.564 4.885 4.320 0.001 0.000 0.338 118 A C 0.368 178.036 177.584 0.139 0.000 1.280 118 A CA -0.461 51.651 52.037 0.125 0.000 0.809 118 A CB -0.033 18.859 19.000 -0.180 0.000 1.114 118 A HN 0.834 nan 8.150 nan 0.000 0.479 119 L N 1.874 123.189 121.223 0.153 0.000 2.590 119 L HA 0.341 4.682 4.340 0.001 0.000 0.227 119 L C 0.050 176.951 176.870 0.051 0.000 1.099 119 L CA 0.409 55.296 54.840 0.078 0.000 0.872 119 L CB -0.280 41.800 42.059 0.035 0.000 1.088 119 L HN 0.740 nan 8.230 nan 0.000 0.479 120 L N -5.984 115.292 121.223 0.088 0.000 2.518 120 L HA 0.584 4.925 4.340 0.001 0.000 0.257 120 L C -0.115 176.773 176.870 0.029 0.000 0.980 120 L CA -0.878 53.921 54.840 -0.069 0.000 0.837 120 L CB 1.335 43.252 42.059 -0.237 0.000 1.410 120 L HN -0.023 nan 8.230 nan 0.000 0.410 121 H N -0.053 119.012 119.070 -0.009 0.000 2.921 121 H HA -0.171 4.386 4.556 0.001 0.000 0.281 121 H C 1.535 176.891 175.328 0.048 0.000 1.165 121 H CA 0.919 56.855 56.048 -0.186 0.000 1.151 121 H CB -1.392 27.937 29.762 -0.723 0.000 1.311 121 H HN 0.944 nan 8.280 nan 0.000 0.361 122 S N 0.307 116.183 115.700 0.293 0.000 2.469 122 S HA -0.177 4.294 4.470 0.001 0.000 0.238 122 S C 1.883 176.564 174.600 0.136 0.000 0.998 122 S CA 1.074 59.410 58.200 0.228 0.000 0.957 122 S CB 0.066 63.592 63.200 0.543 0.000 0.764 122 S HN 0.656 nan 8.310 nan 0.000 0.514 123 E N 1.193 121.509 120.200 0.194 0.000 2.209 123 E HA -0.240 4.110 4.350 0.001 0.000 0.196 123 E C 1.392 178.111 176.600 0.199 0.000 0.993 123 E CA 1.208 57.677 56.400 0.115 0.000 0.819 123 E CB -0.857 28.957 29.700 0.190 0.000 0.745 123 E HN 0.612 nan 8.360 nan 0.000 0.477 124 Y N 1.332 121.733 120.300 0.168 0.000 2.128 124 Y HA -0.107 4.444 4.550 0.001 0.000 0.284 124 Y C 2.677 178.577 175.900 -0.001 0.000 1.154 124 Y CA 0.446 58.619 58.100 0.121 0.000 1.149 124 Y CB -0.990 37.684 38.460 0.358 0.000 0.976 124 Y HN 0.004 nan 8.280 nan 0.000 0.505 125 I N -0.265 120.371 120.570 0.110 0.000 2.264 125 I HA -0.292 3.879 4.170 0.001 0.000 0.248 125 I C 1.772 177.794 176.117 -0.157 0.000 1.111 125 I CA 1.228 62.471 61.300 -0.095 0.000 1.382 125 I CB -0.505 37.325 38.000 -0.285 0.000 1.060 125 I HN 0.107 nan 8.210 nan 0.000 0.418 126 L N 0.594 121.688 121.223 -0.216 0.000 2.650 126 L HA -0.035 4.306 4.340 0.001 0.000 0.235 126 L C 2.094 178.847 176.870 -0.195 0.000 1.149 126 L CA 0.716 55.373 54.840 -0.304 0.000 0.887 126 L CB -0.865 40.893 42.059 -0.502 0.000 1.021 126 L HN 0.416 nan 8.230 nan 0.000 0.441 127 T N -5.216 109.260 114.554 -0.131 0.000 3.044 127 T HA 0.028 4.378 4.350 0.001 0.000 0.250 127 T C 0.973 175.597 174.700 -0.126 0.000 1.081 127 T CA 0.195 62.217 62.100 -0.130 0.000 1.040 127 T CB -0.238 68.544 68.868 -0.143 0.000 0.962 127 T HN 0.289 nan 8.240 nan 0.000 0.506 128 T N -0.650 113.836 114.554 -0.112 0.000 2.902 128 T HA 0.380 4.730 4.350 0.001 0.000 0.280 128 T C 0.272 174.934 174.700 -0.065 0.000 0.992 128 T CA -0.729 61.318 62.100 -0.090 0.000 1.015 128 T CB 1.531 70.357 68.868 -0.069 0.000 1.044 128 T HN -0.042 nan 8.240 nan 0.000 0.520 129 D N 0.219 120.588 120.400 -0.051 0.000 2.240 129 D HA 0.198 4.838 4.640 0.001 0.000 0.206 129 D C 0.391 176.686 176.300 -0.009 0.000 0.963 129 D CA 0.803 54.776 54.000 -0.045 0.000 0.863 129 D CB 0.489 41.254 40.800 -0.058 0.000 0.973 129 D HN 0.502 nan 8.370 nan 0.000 0.501 130 I N 1.342 121.933 120.570 0.034 0.000 2.478 130 I HA 0.289 4.460 4.170 0.001 0.000 0.287 130 I C -0.868 175.339 176.117 0.150 0.000 1.042 130 I CA -0.491 60.885 61.300 0.127 0.000 1.067 130 I CB 2.692 40.718 38.000 0.043 0.000 1.233 130 I HN -0.316 nan 8.210 nan 0.000 0.431 131 I N 7.266 127.988 120.570 0.254 0.000 2.382 131 I HA 0.424 4.595 4.170 0.001 0.000 0.286 131 I C -0.710 175.387 176.117 -0.033 0.000 1.002 131 I CA -0.411 60.870 61.300 -0.032 0.000 1.135 131 I CB 1.252 39.100 38.000 -0.254 0.000 1.288 131 I HN 0.278 nan 8.210 nan 0.000 0.448 132 L N 6.028 127.262 121.223 0.018 0.000 2.334 132 L HA 0.902 5.243 4.340 0.001 0.000 0.276 132 L C -0.089 176.804 176.870 0.039 0.000 1.014 132 L CA -0.653 54.209 54.840 0.038 0.000 0.815 132 L CB 1.873 43.964 42.059 0.053 0.000 1.268 132 L HN 0.630 nan 8.230 nan 0.000 0.428 133 A N 1.271 124.116 122.820 0.042 0.000 2.414 133 A HA 0.712 5.033 4.320 0.001 0.000 0.306 133 A C -0.241 177.357 177.584 0.023 0.000 1.054 133 A CA -0.565 51.498 52.037 0.042 0.000 0.724 133 A CB 1.715 20.769 19.000 0.090 0.000 1.267 133 A HN 0.716 nan 8.150 nan 0.000 0.418 134 S N 0.828 116.540 115.700 0.019 0.000 2.593 134 S HA 0.195 4.666 4.470 0.001 0.000 0.269 134 S C 0.871 175.471 174.600 0.001 0.000 1.334 134 S CA 0.300 58.508 58.200 0.013 0.000 1.015 134 S CB 0.706 63.920 63.200 0.023 0.000 0.912 134 S HN 0.889 nan 8.310 nan 0.000 0.541 135 E N 1.176 121.374 120.200 -0.002 0.000 2.338 135 E HA -0.264 4.086 4.350 0.001 0.000 0.197 135 E C 1.186 177.786 176.600 0.000 0.000 1.007 135 E CA 1.459 57.855 56.400 -0.005 0.000 0.849 135 E CB -0.801 28.892 29.700 -0.012 0.000 0.774 135 E HN 0.953 nan 8.360 nan 0.000 0.506 136 N N 0.371 119.070 118.700 -0.002 0.000 2.461 136 N HA -0.039 4.701 4.740 0.001 0.000 0.188 136 N C -0.017 175.478 175.510 -0.025 0.000 1.134 136 N CA 0.128 53.175 53.050 -0.005 0.000 0.878 136 N CB 0.189 38.677 38.487 0.003 0.000 0.972 136 N HN -0.160 nan 8.380 nan 0.000 0.456 137 T N 1.319 115.843 114.554 -0.049 0.000 2.916 137 T HA 0.263 4.613 4.350 0.001 0.000 0.303 137 T C 0.033 174.639 174.700 -0.157 0.000 1.025 137 T CA -0.359 61.652 62.100 -0.148 0.000 1.142 137 T CB 1.170 69.913 68.868 -0.209 0.000 0.947 137 T HN 0.202 nan 8.240 nan 0.000 0.544 138 V N 0.912 120.684 119.914 -0.237 0.000 2.876 138 V HA 0.822 4.942 4.120 0.001 0.000 0.312 138 V C -1.208 174.705 176.094 -0.301 0.000 1.085 138 V CA -1.303 60.914 62.300 -0.139 0.000 0.945 138 V CB 1.590 33.396 31.823 -0.029 0.000 1.017 138 V HN 0.674 nan 8.190 nan 0.000 0.428 139 F N 2.173 122.178 119.950 0.091 0.000 2.495 139 F HA 0.841 5.369 4.527 0.001 0.000 0.327 139 F C 0.181 176.036 175.800 0.091 0.000 1.103 139 F CA -0.189 57.887 58.000 0.128 0.000 0.949 139 F CB 1.981 41.102 39.000 0.202 0.000 1.142 139 F HN 0.767 nan 8.300 nan 0.000 0.457 140 Q N 1.338 121.259 119.800 0.202 0.000 2.472 140 Q HA 0.204 4.545 4.340 0.001 0.000 0.281 140 Q C -2.111 173.830 176.000 -0.098 0.000 0.997 140 Q CA -0.794 54.963 55.803 -0.076 0.000 0.828 140 Q CB 2.447 31.118 28.738 -0.111 0.000 1.443 140 Q HN 0.603 nan 8.270 nan 0.000 0.390 141 D N 3.330 123.520 120.400 -0.350 0.000 2.500 141 D HA 0.149 4.790 4.640 0.001 0.000 0.219 141 D C 0.495 176.701 176.300 -0.158 0.000 1.137 141 D CA 0.005 53.914 54.000 -0.150 0.000 0.946 141 D CB 0.467 41.185 40.800 -0.137 0.000 1.022 141 D HN 0.674 nan 8.370 nan 0.000 0.518 142 M N 3.925 123.453 119.600 -0.119 0.000 2.098 142 M HA 0.016 4.497 4.480 0.001 0.000 0.262 142 M C -1.013 175.207 176.300 -0.133 0.000 1.072 142 M CA 1.043 56.270 55.300 -0.122 0.000 1.133 142 M CB -0.388 32.161 32.600 -0.085 0.000 1.344 142 M HN 0.193 nan 8.290 nan 0.000 0.414 143 P HA -0.044 nan 4.420 nan 0.000 0.224 143 P C 0.542 177.713 177.300 -0.214 0.000 1.157 143 P CA 1.493 64.463 63.100 -0.217 0.000 0.799 143 P CB -0.280 31.273 31.700 -0.246 0.000 0.809 144 H N -0.187 118.860 119.070 -0.039 0.000 2.299 144 H HA -0.011 4.545 4.556 0.001 0.000 0.302 144 H C 1.732 177.021 175.328 -0.065 0.000 1.078 144 H CA 1.058 57.087 56.048 -0.032 0.000 1.323 144 H CB -0.694 29.044 29.762 -0.042 0.000 1.381 144 H HN -0.027 nan 8.280 nan 0.000 0.498 145 L N 0.785 122.028 121.223 0.034 0.000 2.478 145 L HA -0.052 4.289 4.340 0.001 0.000 0.223 145 L C 1.440 178.279 176.870 -0.051 0.000 1.140 145 L CA 0.780 55.609 54.840 -0.019 0.000 0.842 145 L CB -0.273 41.764 42.059 -0.037 0.000 0.953 145 L HN 0.275 nan 8.230 nan 0.000 0.452 146 N N -0.351 118.304 118.700 -0.074 0.000 2.216 146 N HA -0.028 4.712 4.740 0.001 0.000 0.183 146 N C 1.837 177.276 175.510 -0.117 0.000 1.017 146 N CA 1.268 54.261 53.050 -0.095 0.000 0.861 146 N CB -0.072 38.350 38.487 -0.109 0.000 0.986 146 N HN 0.316 nan 8.380 nan 0.000 0.428 147 A N -0.492 122.249 122.820 -0.131 0.000 2.081 147 A HA 0.405 4.726 4.320 0.001 0.000 0.214 147 A C 1.380 178.903 177.584 -0.102 0.000 1.158 147 A CA 0.974 52.908 52.037 -0.171 0.000 0.724 147 A CB -0.267 18.592 19.000 -0.234 0.000 0.826 147 A HN 0.300 nan 8.150 nan 0.000 0.463 148 G N -0.379 108.386 108.800 -0.058 0.000 2.142 148 G HA2 -0.173 3.787 3.960 0.001 0.000 0.225 148 G HA3 -0.173 3.787 3.960 0.001 0.000 0.225 148 G C 0.094 174.972 174.900 -0.036 0.000 1.015 148 G CA 0.258 45.333 45.100 -0.043 0.000 0.716 148 G HN 1.373 nan 8.290 nan 0.000 0.508 149 I N -2.821 117.745 120.570 -0.007 0.000 2.957 149 I HA 0.848 5.018 4.170 0.001 0.000 0.310 149 I C 0.471 176.585 176.117 -0.006 0.000 1.063 149 I CA -1.716 59.575 61.300 -0.016 0.000 1.033 149 I CB 1.959 39.960 38.000 0.002 0.000 1.230 149 I HN -0.121 nan 8.210 nan 0.000 0.447 150 V N 3.709 123.573 119.914 -0.084 0.000 2.655 150 V HA 0.158 4.279 4.120 0.001 0.000 0.300 150 V C -1.813 174.112 176.094 -0.283 0.000 1.044 150 V CA -0.919 61.283 62.300 -0.164 0.000 1.095 150 V CB 0.389 32.091 31.823 -0.202 0.000 0.952 150 V HN 0.677 nan 8.190 nan 0.000 0.485 151 P HA 0.144 nan 4.420 nan 0.000 0.241 151 P C 0.588 177.606 177.300 -0.469 0.000 1.760 151 P CA 0.237 62.891 63.100 -0.743 0.000 1.081 151 P CB 0.135 31.606 31.700 -0.382 0.000 1.975 152 G N 1.742 110.286 108.800 -0.428 0.000 3.651 152 G HA2 0.009 3.970 3.960 0.001 0.000 0.279 152 G HA3 0.009 3.970 3.960 0.001 0.000 0.279 152 G C 0.410 175.244 174.900 -0.110 0.000 1.024 152 G CA -0.277 44.527 45.100 -0.494 0.000 0.813 152 G HN 0.309 nan 8.290 nan 0.000 0.518 153 D N -0.972 119.496 120.400 0.113 0.000 2.336 153 D HA 0.305 4.945 4.640 0.001 0.000 0.228 153 D C 1.576 178.076 176.300 0.333 0.000 1.120 153 D CA 0.201 54.375 54.000 0.289 0.000 0.839 153 D CB 0.027 41.054 40.800 0.378 0.000 0.932 153 D HN 0.345 nan 8.370 nan 0.000 0.509 154 G N -0.049 109.015 108.800 0.439 0.000 2.352 154 G HA2 -0.318 3.642 3.960 0.001 0.000 0.204 154 G HA3 -0.318 3.642 3.960 0.001 0.000 0.204 154 G C 1.194 176.189 174.900 0.159 0.000 1.004 154 G CA 0.232 45.460 45.100 0.214 0.000 0.648 154 G HN 0.652 nan 8.290 nan 0.000 0.491 155 V N 0.289 120.378 119.914 0.292 0.000 2.469 155 V HA -0.135 3.985 4.120 0.001 0.000 0.251 155 V C 2.525 178.793 176.094 0.291 0.000 1.064 155 V CA 2.653 65.163 62.300 0.351 0.000 1.066 155 V CB -1.190 30.903 31.823 0.450 0.000 0.667 155 V HN 0.816 nan 8.190 nan 0.000 0.461 156 H N 0.435 119.545 119.070 0.067 0.000 2.491 156 H HA 0.032 4.589 4.556 0.001 0.000 0.290 156 H C 1.931 177.276 175.328 0.028 0.000 1.050 156 H CA 1.927 57.984 56.048 0.014 0.000 1.309 156 H CB -0.443 29.287 29.762 -0.053 0.000 1.392 156 H HN 0.527 nan 8.280 nan 0.000 0.554 157 I N 0.071 120.384 120.570 -0.428 0.000 2.729 157 I HA -0.055 4.116 4.170 0.001 0.000 0.256 157 I C 2.442 178.459 176.117 -0.166 0.000 1.115 157 I CA 0.238 61.340 61.300 -0.331 0.000 1.446 157 I CB 0.091 37.844 38.000 -0.411 0.000 1.176 157 I HN 0.051 nan 8.210 nan 0.000 0.446 158 L N -0.871 120.259 121.223 -0.155 0.000 2.209 158 L HA -0.064 4.276 4.340 0.001 0.000 0.207 158 L C 2.289 178.997 176.870 -0.270 0.000 1.094 158 L CA 1.190 55.897 54.840 -0.222 0.000 0.790 158 L CB -0.410 41.486 42.059 -0.271 0.000 0.932 158 L HN 0.320 nan 8.230 nan 0.000 0.447 159 W N 0.824 122.072 121.300 -0.087 0.000 2.381 159 W HA -0.072 4.589 4.660 0.001 0.000 0.301 159 W C -0.433 176.006 176.519 -0.134 0.000 1.205 159 W CA 0.704 57.968 57.345 -0.135 0.000 1.285 159 W CB -1.364 28.067 29.460 -0.048 0.000 1.133 159 W HN 0.071 nan 8.180 nan 0.000 0.521 160 P HA -0.154 nan 4.420 nan 0.000 0.221 160 P C 1.640 178.918 177.300 -0.037 0.000 1.150 160 P CA 1.097 64.213 63.100 0.028 0.000 0.800 160 P CB -0.119 31.580 31.700 -0.001 0.000 0.787 161 L N -0.152 121.025 121.223 -0.076 0.000 2.056 161 L HA -0.068 4.272 4.340 0.001 0.000 0.207 161 L C 2.199 179.000 176.870 -0.115 0.000 1.078 161 L CA 1.994 56.773 54.840 -0.101 0.000 0.749 161 L CB -1.456 40.525 42.059 -0.130 0.000 0.901 161 L HN -0.118 nan 8.230 nan 0.000 0.433 162 A N -0.915 121.804 122.820 -0.169 0.000 1.897 162 A HA -0.045 4.275 4.320 0.001 0.000 0.215 162 A C 2.054 179.577 177.584 -0.102 0.000 1.181 162 A CA 1.705 53.622 52.037 -0.200 0.000 0.620 162 A CB -0.610 18.144 19.000 -0.411 0.000 0.821 162 A HN 0.459 nan 8.150 nan 0.000 0.443 163 L N -1.126 120.075 121.223 -0.036 0.000 2.640 163 L HA 0.355 4.696 4.340 0.001 0.000 0.230 163 L C 1.089 177.974 176.870 0.026 0.000 1.123 163 L CA 0.181 55.023 54.840 0.003 0.000 0.900 163 L CB -0.655 41.421 42.059 0.029 0.000 1.146 163 L HN 0.586 nan 8.230 nan 0.000 0.484 164 G N 0.377 109.182 108.800 0.007 0.000 2.758 164 G HA2 -0.260 3.701 3.960 0.001 0.000 0.686 164 G HA3 -0.260 3.701 3.960 0.001 0.000 0.686 164 G C -0.048 174.828 174.900 -0.040 0.000 1.389 164 G CA -0.596 44.515 45.100 0.018 0.000 0.845 164 G HN 0.067 nan 8.290 nan 0.000 0.572 165 L N 0.768 121.881 121.223 -0.185 0.000 2.650 165 L HA 0.183 4.523 4.340 0.001 0.000 0.235 165 L C 1.804 178.203 176.870 -0.785 0.000 1.149 165 L CA 0.618 55.196 54.840 -0.435 0.000 0.887 165 L CB -0.308 41.452 42.059 -0.498 0.000 1.021 165 L HN 0.644 nan 8.230 nan 0.000 0.441 166 Y N -2.091 118.260 120.300 0.084 0.000 2.624 166 Y HA 0.049 4.600 4.550 0.001 0.000 0.260 166 Y C 2.519 178.500 175.900 0.135 0.000 1.090 166 Y CA -0.154 58.003 58.100 0.094 0.000 1.347 166 Y CB -0.242 38.248 38.460 0.049 0.000 1.349 166 Y HN -0.138 nan 8.280 nan 0.000 0.502 167 R N 1.201 121.836 120.500 0.226 0.000 2.120 167 R HA -0.069 4.271 4.340 0.001 0.000 0.234 167 R C 2.167 178.618 176.300 0.250 0.000 1.123 167 R CA 1.666 57.891 56.100 0.208 0.000 0.975 167 R CB -1.111 29.267 30.300 0.130 0.000 0.866 167 R HN 0.457 nan 8.270 nan 0.000 0.446 168 G N -0.010 108.889 108.800 0.165 0.000 2.418 168 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 168 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 168 G C 1.386 176.429 174.900 0.238 0.000 1.158 168 G CA 0.723 45.935 45.100 0.186 0.000 0.771 168 G HN 0.343 nan 8.290 nan 0.000 0.545 169 R N -1.154 119.462 120.500 0.193 0.000 2.092 169 R HA -0.026 4.314 4.340 0.001 0.000 0.231 169 R C 2.298 178.811 176.300 0.354 0.000 1.119 169 R CA 1.108 57.348 56.100 0.234 0.000 0.970 169 R CB -0.521 29.926 30.300 0.246 0.000 0.864 169 R HN 0.503 nan 8.270 nan 0.000 0.440 170 Y N 0.800 121.238 120.300 0.230 0.000 2.181 170 Y HA -0.288 4.262 4.550 0.001 0.000 0.288 170 Y C 2.047 178.055 175.900 0.180 0.000 1.146 170 Y CA 1.581 59.805 58.100 0.207 0.000 1.164 170 Y CB -0.409 38.148 38.460 0.163 0.000 0.982 170 Y HN 0.010 nan 8.280 nan 0.000 0.515 171 F N 0.216 120.236 119.950 0.117 0.000 2.095 171 F HA -0.258 4.269 4.527 0.001 0.000 0.298 171 F C 1.803 177.496 175.800 -0.179 0.000 1.104 171 F CA 1.981 59.938 58.000 -0.071 0.000 1.232 171 F CB -0.532 38.413 39.000 -0.092 0.000 0.987 171 F HN 0.058 nan 8.300 nan 0.000 0.475 172 L N -1.264 119.924 121.223 -0.059 0.000 2.044 172 L HA -0.160 4.180 4.340 0.001 0.000 0.205 172 L C 2.437 179.152 176.870 -0.258 0.000 1.075 172 L CA 1.280 55.973 54.840 -0.245 0.000 0.747 172 L CB -0.856 41.113 42.059 -0.150 0.000 0.903 172 L HN 0.106 nan 8.230 nan 0.000 0.435 173 F N 0.157 120.019 119.950 -0.148 0.000 2.325 173 F HA -0.159 4.368 4.527 0.001 0.000 0.299 173 F C 2.499 178.164 175.800 -0.226 0.000 1.090 173 F CA 1.399 59.311 58.000 -0.148 0.000 1.392 173 F CB -0.042 38.903 39.000 -0.093 0.000 1.053 173 F HN 0.169 nan 8.300 nan 0.000 0.521 174 T N -3.177 111.274 114.554 -0.172 0.000 3.105 174 T HA 0.094 4.445 4.350 0.001 0.000 0.253 174 T C 0.575 175.092 174.700 -0.305 0.000 1.047 174 T CA -0.169 61.757 62.100 -0.290 0.000 0.944 174 T CB -0.142 68.395 68.868 -0.553 0.000 1.016 174 T HN 0.310 nan 8.240 nan 0.000 0.544 175 Q N 1.024 120.611 119.800 -0.356 0.000 2.434 175 Q HA -0.197 4.144 4.340 0.001 0.000 0.299 175 Q C -0.083 175.652 176.000 -0.442 0.000 1.286 175 Q CA 0.562 56.115 55.803 -0.416 0.000 0.872 175 Q CB -1.618 26.966 28.738 -0.256 0.000 1.193 175 Q HN 0.836 nan 8.270 nan 0.000 0.466 176 E N 1.187 121.065 120.200 -0.537 0.000 2.442 176 E HA 0.018 4.368 4.350 0.001 0.000 0.262 176 E C -0.466 175.961 176.600 -0.288 0.000 1.004 176 E CA 0.313 56.525 56.400 -0.314 0.000 0.928 176 E CB 0.654 30.299 29.700 -0.093 0.000 0.937 176 E HN 0.086 nan 8.360 nan 0.000 0.446 177 K N 4.259 124.620 120.400 -0.065 0.000 2.185 177 K HA 0.368 4.688 4.320 0.001 0.000 0.269 177 K C -0.646 176.042 176.600 0.146 0.000 0.987 177 K CA -0.511 55.794 56.287 0.030 0.000 0.865 177 K CB 1.080 33.587 32.500 0.011 0.000 1.090 177 K HN 0.441 nan 8.250 nan 0.000 0.450 178 L N 2.755 124.125 121.223 0.245 0.000 2.322 178 L HA 0.304 4.644 4.340 0.001 0.000 0.281 178 L C 0.822 177.845 176.870 0.256 0.000 1.014 178 L CA -0.811 54.179 54.840 0.250 0.000 0.815 178 L CB 1.704 43.920 42.059 0.262 0.000 1.247 178 L HN 0.766 nan 8.230 nan 0.000 0.421 179 T N -0.645 114.020 114.554 0.184 0.000 2.754 179 T HA 0.327 4.678 4.350 0.001 0.000 0.286 179 T C 1.271 176.102 174.700 0.218 0.000 0.997 179 T CA 0.016 62.210 62.100 0.157 0.000 0.982 179 T CB 1.438 70.368 68.868 0.104 0.000 1.027 179 T HN 0.625 nan 8.240 nan 0.000 0.529 180 A N 0.309 123.229 122.820 0.167 0.000 1.902 180 A HA -0.090 4.230 4.320 0.001 0.000 0.217 180 A C 2.502 180.191 177.584 0.175 0.000 1.181 180 A CA 1.153 53.306 52.037 0.193 0.000 0.623 180 A CB -0.937 18.118 19.000 0.092 0.000 0.818 180 A HN 0.805 nan 8.150 nan 0.000 0.443 181 Q N -0.356 119.519 119.800 0.126 0.000 2.079 181 Q HA -0.188 4.153 4.340 0.001 0.000 0.200 181 Q C 2.209 178.323 176.000 0.190 0.000 0.974 181 Q CA 1.669 57.562 55.803 0.149 0.000 0.840 181 Q CB -0.423 28.375 28.738 0.101 0.000 0.898 181 Q HN 0.821 nan 8.270 nan 0.000 0.430 182 Q N -0.000 119.890 119.800 0.151 0.000 2.061 182 Q HA -0.124 4.216 4.340 0.001 0.000 0.204 182 Q C 2.042 178.110 176.000 0.114 0.000 0.984 182 Q CA 1.555 57.434 55.803 0.126 0.000 0.846 182 Q CB -0.204 28.607 28.738 0.122 0.000 0.902 182 Q HN 0.377 nan 8.270 nan 0.000 0.421 183 A N 0.064 122.967 122.820 0.139 0.000 1.972 183 A HA -0.216 4.105 4.320 0.001 0.000 0.219 183 A C 1.874 179.487 177.584 0.047 0.000 1.169 183 A CA 1.292 53.356 52.037 0.045 0.000 0.635 183 A CB -0.764 18.249 19.000 0.022 0.000 0.810 183 A HN 0.529 nan 8.150 nan 0.000 0.446 184 Y N 0.898 121.195 120.300 -0.004 0.000 2.145 184 Y HA -0.167 4.383 4.550 0.001 0.000 0.286 184 Y C 2.214 178.115 175.900 0.002 0.000 1.145 184 Y CA 2.075 60.170 58.100 -0.009 0.000 1.148 184 Y CB -0.102 38.369 38.460 0.019 0.000 0.981 184 Y HN 0.330 nan 8.280 nan 0.000 0.507 185 E N 0.325 120.525 120.200 -0.000 0.000 2.204 185 E HA -0.142 4.209 4.350 0.001 0.000 0.195 185 E C 1.967 178.509 176.600 -0.097 0.000 0.990 185 E CA 1.077 57.417 56.400 -0.099 0.000 0.821 185 E CB -0.289 29.422 29.700 0.018 0.000 0.750 185 E HN 0.544 nan 8.360 nan 0.000 0.477 186 L N 0.191 121.378 121.223 -0.060 0.000 2.591 186 L HA 0.032 4.373 4.340 0.001 0.000 0.228 186 L C -0.117 176.701 176.870 -0.087 0.000 1.133 186 L CA 0.124 54.928 54.840 -0.061 0.000 0.880 186 L CB -0.428 41.606 42.059 -0.042 0.000 1.033 186 L HN 0.113 nan 8.230 nan 0.000 0.450 187 N N -3.162 115.471 118.700 -0.111 0.000 2.878 187 N HA -0.194 4.546 4.740 0.001 0.000 0.247 187 N C 0.818 176.306 175.510 -0.037 0.000 1.021 187 N CA 0.621 53.634 53.050 -0.062 0.000 0.873 187 N CB -1.408 37.047 38.487 -0.053 0.000 1.128 187 N HN 0.082 nan 8.380 nan 0.000 0.571 188 V N -0.627 119.181 119.914 -0.177 0.000 2.331 188 V HA 0.033 4.154 4.120 0.001 0.000 0.242 188 V C 1.199 176.945 176.094 -0.580 0.000 1.034 188 V CA 1.166 63.259 62.300 -0.344 0.000 1.027 188 V CB 0.101 31.660 31.823 -0.440 0.000 0.667 188 V HN 0.161 nan 8.190 nan 0.000 0.457 189 V N 0.318 119.999 119.914 -0.388 0.000 2.546 189 V HA 0.192 4.313 4.120 0.001 0.000 0.284 189 V C 0.823 176.774 176.094 -0.237 0.000 1.050 189 V CA 0.038 62.145 62.300 -0.322 0.000 0.981 189 V CB 0.940 32.780 31.823 0.029 0.000 0.990 189 V HN 0.552 nan 8.190 nan 0.000 0.474 190 H N 1.663 120.818 119.070 0.141 0.000 2.604 190 H HA 0.351 4.907 4.556 0.001 0.000 0.273 190 H C 0.042 175.526 175.328 0.260 0.000 0.971 190 H CA -0.004 56.141 56.048 0.160 0.000 1.249 190 H CB 0.799 30.593 29.762 0.054 0.000 1.449 190 H HN 0.620 nan 8.280 nan 0.000 0.512 191 E N 0.866 121.197 120.200 0.218 0.000 2.331 191 E HA 0.388 4.739 4.350 0.001 0.000 0.275 191 E C -1.409 175.177 176.600 -0.022 0.000 0.895 191 E CA -0.689 55.764 56.400 0.088 0.000 0.753 191 E CB 3.549 33.297 29.700 0.080 0.000 1.216 191 E HN -0.133 nan 8.360 nan 0.000 0.434 192 V N 3.634 123.448 119.914 -0.166 0.000 2.398 192 V HA 0.412 4.532 4.120 0.001 0.000 0.286 192 V C -0.494 175.547 176.094 -0.088 0.000 1.026 192 V CA -0.696 61.523 62.300 -0.136 0.000 0.868 192 V CB 1.057 32.743 31.823 -0.229 0.000 0.982 192 V HN 0.480 nan 8.190 nan 0.000 0.443 193 L N 5.731 126.933 121.223 -0.036 0.000 2.354 193 L HA 0.637 4.977 4.340 0.001 0.000 0.264 193 L C -2.577 174.288 176.870 -0.007 0.000 1.008 193 L CA -2.034 52.797 54.840 -0.015 0.000 0.819 193 L CB 2.372 44.438 42.059 0.011 0.000 1.339 193 L HN 0.378 nan 8.230 nan 0.000 0.420 194 P HA 0.125 nan 4.420 nan 0.000 0.269 194 P C 0.463 177.771 177.300 0.013 0.000 1.215 194 P CA -0.138 62.964 63.100 0.003 0.000 0.780 194 P CB 0.655 32.357 31.700 0.003 0.000 0.898 195 Q N 1.099 120.908 119.800 0.014 0.000 2.112 195 Q HA -0.197 4.143 4.340 0.001 0.000 0.206 195 Q C 1.832 177.846 176.000 0.025 0.000 0.987 195 Q CA 2.316 58.132 55.803 0.022 0.000 0.858 195 Q CB -0.482 28.268 28.738 0.020 0.000 0.905 195 Q HN 0.607 nan 8.270 nan 0.000 0.420 196 S N -0.268 115.442 115.700 0.017 0.000 2.555 196 S HA -0.010 4.460 4.470 0.001 0.000 0.230 196 S C 1.421 176.034 174.600 0.021 0.000 0.978 196 S CA 0.529 58.739 58.200 0.015 0.000 0.934 196 S CB 0.178 63.383 63.200 0.008 0.000 0.766 196 S HN 0.209 nan 8.310 nan 0.000 0.533 197 K N -0.138 120.278 120.400 0.026 0.000 2.373 197 K HA 0.299 4.620 4.320 0.001 0.000 0.200 197 K C 1.459 178.090 176.600 0.051 0.000 1.054 197 K CA -0.003 56.304 56.287 0.034 0.000 1.065 197 K CB -0.015 32.500 32.500 0.025 0.000 0.886 197 K HN 0.281 nan 8.250 nan 0.000 0.546 198 L N 1.412 122.667 121.223 0.054 0.000 1.989 198 L HA -0.171 4.170 4.340 0.001 0.000 0.211 198 L C 2.021 178.954 176.870 0.105 0.000 1.071 198 L CA 1.888 56.770 54.840 0.070 0.000 0.749 198 L CB -0.290 41.810 42.059 0.067 0.000 0.890 198 L HN 0.073 nan 8.230 nan 0.000 0.431 199 M N -0.162 119.512 119.600 0.124 0.000 2.175 199 M HA -0.141 4.339 4.480 0.001 0.000 0.264 199 M C 2.147 178.609 176.300 0.271 0.000 1.063 199 M CA 1.722 57.146 55.300 0.207 0.000 1.119 199 M CB -1.340 31.374 32.600 0.189 0.000 1.377 199 M HN 0.526 nan 8.290 nan 0.000 0.415 200 E N -0.188 120.109 120.200 0.161 0.000 2.110 200 E HA -0.239 4.112 4.350 0.001 0.000 0.193 200 E C 2.107 178.814 176.600 0.178 0.000 0.988 200 E CA 1.166 57.659 56.400 0.156 0.000 0.804 200 E CB -0.551 29.193 29.700 0.074 0.000 0.745 200 E HN 0.270 nan 8.360 nan 0.000 0.458 201 R N 1.710 122.289 120.500 0.131 0.000 2.075 201 R HA -0.029 4.311 4.340 0.001 0.000 0.232 201 R C 2.278 178.644 176.300 0.110 0.000 1.126 201 R CA 1.772 57.935 56.100 0.105 0.000 0.963 201 R CB -0.909 29.435 30.300 0.074 0.000 0.858 201 R HN 0.246 nan 8.270 nan 0.000 0.435 202 A N -0.578 122.313 122.820 0.117 0.000 1.883 202 A HA -0.181 4.140 4.320 0.001 0.000 0.217 202 A C 2.100 179.685 177.584 0.003 0.000 1.186 202 A CA 1.597 53.660 52.037 0.045 0.000 0.624 202 A CB -1.165 17.849 19.000 0.023 0.000 0.822 202 A HN 0.580 nan 8.150 nan 0.000 0.444 203 W N -0.215 121.109 121.300 0.040 0.000 2.388 203 W HA -0.039 4.622 4.660 0.001 0.000 0.294 203 W C 2.338 178.880 176.519 0.037 0.000 1.212 203 W CA 1.316 58.687 57.345 0.043 0.000 1.271 203 W CB -0.076 29.410 29.460 0.044 0.000 1.126 203 W HN 0.559 nan 8.180 nan 0.000 0.535 204 E N 0.594 120.932 120.200 0.231 0.000 2.051 204 E HA -0.227 4.124 4.350 0.001 0.000 0.192 204 E C 1.977 178.630 176.600 0.087 0.000 0.991 204 E CA 1.738 58.224 56.400 0.144 0.000 0.799 204 E CB -0.410 29.356 29.700 0.109 0.000 0.748 204 E HN 0.229 nan 8.360 nan 0.000 0.449 205 I N 0.976 121.581 120.570 0.058 0.000 2.226 205 I HA -0.267 3.904 4.170 0.001 0.000 0.245 205 I C 2.595 178.710 176.117 -0.004 0.000 1.100 205 I CA 1.021 62.334 61.300 0.022 0.000 1.374 205 I CB -0.343 37.665 38.000 0.012 0.000 1.057 205 I HN 0.202 nan 8.210 nan 0.000 0.413 206 A N 0.842 123.638 122.820 -0.040 0.000 1.902 206 A HA -0.209 4.111 4.320 0.001 0.000 0.217 206 A C 2.387 179.960 177.584 -0.019 0.000 1.181 206 A CA 1.491 53.474 52.037 -0.090 0.000 0.623 206 A CB -0.559 18.283 19.000 -0.264 0.000 0.818 206 A HN 0.324 nan 8.150 nan 0.000 0.443 207 R N -1.019 119.514 120.500 0.055 0.000 2.096 207 R HA -0.080 4.260 4.340 0.001 0.000 0.235 207 R C 2.247 178.577 176.300 0.050 0.000 1.127 207 R CA 1.726 57.878 56.100 0.086 0.000 0.968 207 R CB -0.711 29.671 30.300 0.137 0.000 0.861 207 R HN 0.532 nan 8.270 nan 0.000 0.440 208 T N 1.735 116.312 114.554 0.038 0.000 2.708 208 T HA -0.099 4.252 4.350 0.001 0.000 0.266 208 T C 1.910 176.615 174.700 0.008 0.000 1.037 208 T CA 1.064 63.178 62.100 0.023 0.000 1.146 208 T CB -0.175 68.705 68.868 0.021 0.000 0.865 208 T HN 0.121 nan 8.240 nan 0.000 0.435 209 L N 0.828 122.049 121.223 -0.003 0.000 2.042 209 L HA -0.118 4.223 4.340 0.001 0.000 0.210 209 L C 2.917 179.779 176.870 -0.013 0.000 1.076 209 L CA 1.267 56.098 54.840 -0.016 0.000 0.749 209 L CB -0.597 41.443 42.059 -0.032 0.000 0.893 209 L HN 0.244 nan 8.230 nan 0.000 0.432 210 A N -0.404 122.414 122.820 -0.005 0.000 2.172 210 A HA -0.159 4.161 4.320 0.001 0.000 0.216 210 A C 2.160 179.748 177.584 0.007 0.000 1.154 210 A CA 1.116 53.154 52.037 0.001 0.000 0.701 210 A CB -0.338 18.673 19.000 0.018 0.000 0.789 210 A HN 0.352 nan 8.150 nan 0.000 0.465 211 K N -0.025 120.381 120.400 0.009 0.000 2.365 211 K HA -0.025 4.296 4.320 0.001 0.000 0.199 211 K C 0.382 176.980 176.600 -0.002 0.000 1.045 211 K CA 0.306 56.597 56.287 0.008 0.000 0.962 211 K CB 0.021 32.528 32.500 0.012 0.000 0.759 211 K HN 0.500 nan 8.250 nan 0.000 0.469 212 Q N 1.103 120.897 119.800 -0.009 0.000 2.454 212 Q HA 0.108 4.449 4.340 0.001 0.000 0.247 212 Q C -2.282 173.703 176.000 -0.024 0.000 1.028 212 Q CA -1.587 54.206 55.803 -0.017 0.000 0.910 212 Q CB -0.168 28.556 28.738 -0.023 0.000 1.276 212 Q HN 0.002 nan 8.270 nan 0.000 0.489 213 P HA 0.028 nan 4.420 nan 0.000 0.269 213 P C 0.456 177.717 177.300 -0.065 0.000 1.209 213 P CA 0.157 63.232 63.100 -0.043 0.000 0.776 213 P CB 0.465 32.139 31.700 -0.044 0.000 0.876 214 T N 1.516 116.026 114.554 -0.074 0.000 2.684 214 T HA -0.127 4.224 4.350 0.001 0.000 0.267 214 T C 1.716 176.316 174.700 -0.166 0.000 1.036 214 T CA 1.354 63.397 62.100 -0.095 0.000 1.148 214 T CB -0.662 68.158 68.868 -0.080 0.000 0.863 214 T HN 0.314 nan 8.240 nan 0.000 0.436 215 L N 1.101 122.191 121.223 -0.221 0.000 2.131 215 L HA -0.104 4.236 4.340 0.001 0.000 0.210 215 L C 2.606 179.252 176.870 -0.372 0.000 1.092 215 L CA 0.994 55.572 54.840 -0.437 0.000 0.759 215 L CB -0.596 41.187 42.059 -0.460 0.000 0.903 215 L HN 0.254 nan 8.230 nan 0.000 0.435 216 N N 0.497 119.095 118.700 -0.170 0.000 2.142 216 N HA -0.137 4.604 4.740 0.001 0.000 0.186 216 N C 1.878 177.351 175.510 -0.061 0.000 1.023 216 N CA 1.135 54.138 53.050 -0.078 0.000 0.852 216 N CB -0.098 38.365 38.487 -0.040 0.000 0.998 216 N HN 0.184 nan 8.380 nan 0.000 0.424 217 L N 0.117 121.294 121.223 -0.078 0.000 2.042 217 L HA -0.149 4.192 4.340 0.001 0.000 0.210 217 L C 2.477 179.315 176.870 -0.052 0.000 1.076 217 L CA 1.221 56.027 54.840 -0.058 0.000 0.749 217 L CB -0.306 41.718 42.059 -0.059 0.000 0.893 217 L HN 0.198 nan 8.230 nan 0.000 0.432 218 R N -1.020 119.420 120.500 -0.101 0.000 2.066 218 R HA -0.134 4.207 4.340 0.001 0.000 0.232 218 R C 2.252 178.617 176.300 0.108 0.000 1.131 218 R CA 1.554 57.620 56.100 -0.056 0.000 0.955 218 R CB -0.428 29.772 30.300 -0.167 0.000 0.851 218 R HN 0.399 nan 8.270 nan 0.000 0.432 219 Y N -0.083 120.197 120.300 -0.033 0.000 2.457 219 Y HA -0.067 4.484 4.550 0.001 0.000 0.292 219 Y C 2.386 178.264 175.900 -0.036 0.000 1.125 219 Y CA 0.276 58.356 58.100 -0.033 0.000 1.254 219 Y CB 0.184 38.627 38.460 -0.027 0.000 1.012 219 Y HN 0.091 nan 8.280 nan 0.000 0.555 220 T N -0.015 114.604 114.554 0.108 0.000 2.777 220 T HA -0.179 4.171 4.350 0.001 0.000 0.266 220 T C 1.842 176.552 174.700 0.016 0.000 1.040 220 T CA 1.338 63.462 62.100 0.040 0.000 1.141 220 T CB -0.222 68.653 68.868 0.011 0.000 0.868 220 T HN 0.170 nan 8.240 nan 0.000 0.444 221 R N 1.358 121.865 120.500 0.013 0.000 2.083 221 R HA -0.061 4.279 4.340 0.001 0.000 0.237 221 R C 2.161 178.456 176.300 -0.008 0.000 1.137 221 R CA 1.455 57.549 56.100 -0.010 0.000 0.951 221 R CB -1.186 29.102 30.300 -0.019 0.000 0.851 221 R HN 0.242 nan 8.270 nan 0.000 0.434 222 V N 0.891 120.820 119.914 0.026 0.000 2.255 222 V HA -0.256 3.864 4.120 0.001 0.000 0.247 222 V C 2.401 178.478 176.094 -0.027 0.000 1.051 222 V CA 2.135 64.435 62.300 -0.000 0.000 1.018 222 V CB -1.063 30.767 31.823 0.012 0.000 0.641 222 V HN 0.596 nan 8.190 nan 0.000 0.445 223 A N -0.610 122.199 122.820 -0.018 0.000 1.933 223 A HA -0.136 4.185 4.320 0.001 0.000 0.218 223 A C 1.977 179.538 177.584 -0.037 0.000 1.175 223 A CA 1.690 53.707 52.037 -0.033 0.000 0.628 223 A CB -0.470 18.517 19.000 -0.021 0.000 0.814 223 A HN 0.454 nan 8.150 nan 0.000 0.444 224 L N 0.032 121.234 121.223 -0.036 0.000 2.554 224 L HA 0.017 4.357 4.340 0.001 0.000 0.226 224 L C 2.131 178.967 176.870 -0.056 0.000 1.137 224 L CA 1.893 56.705 54.840 -0.047 0.000 0.863 224 L CB -0.208 41.822 42.059 -0.049 0.000 0.985 224 L HN 0.609 nan 8.230 nan 0.000 0.451 225 T N -5.795 108.726 114.554 -0.055 0.000 3.044 225 T HA 0.012 4.363 4.350 0.001 0.000 0.260 225 T C 1.503 176.166 174.700 -0.061 0.000 1.019 225 T CA -0.043 62.019 62.100 -0.064 0.000 0.921 225 T CB 0.151 68.978 68.868 -0.069 0.000 1.053 225 T HN 0.238 nan 8.240 nan 0.000 0.533 226 Q N 1.709 121.476 119.800 -0.055 0.000 2.030 226 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 226 Q C 2.512 178.481 176.000 -0.051 0.000 0.986 226 Q CA 1.579 57.350 55.803 -0.053 0.000 0.843 226 Q CB -0.139 28.568 28.738 -0.051 0.000 0.904 226 Q HN 0.594 nan 8.270 nan 0.000 0.420 227 R N -0.136 120.333 120.500 -0.051 0.000 2.075 227 R HA -0.156 4.184 4.340 0.001 0.000 0.232 227 R C 2.415 178.681 176.300 -0.056 0.000 1.126 227 R CA 1.208 57.279 56.100 -0.049 0.000 0.963 227 R CB -0.360 29.912 30.300 -0.047 0.000 0.858 227 R HN 0.368 nan 8.270 nan 0.000 0.435 228 L N 1.567 122.751 121.223 -0.065 0.000 2.012 228 L HA -0.180 4.161 4.340 0.001 0.000 0.210 228 L C 1.841 178.668 176.870 -0.072 0.000 1.073 228 L CA 1.950 56.744 54.840 -0.076 0.000 0.748 228 L CB -0.319 41.689 42.059 -0.086 0.000 0.891 228 L HN 0.104 nan 8.230 nan 0.000 0.431 229 K N -0.906 119.454 120.400 -0.067 0.000 2.057 229 K HA -0.212 4.109 4.320 0.001 0.000 0.207 229 K C 2.296 178.866 176.600 -0.050 0.000 1.049 229 K CA 1.645 57.895 56.287 -0.062 0.000 0.931 229 K CB -0.298 32.166 32.500 -0.060 0.000 0.714 229 K HN 0.317 nan 8.250 nan 0.000 0.440 230 R N 1.324 121.797 120.500 -0.045 0.000 2.073 230 R HA -0.128 4.213 4.340 0.001 0.000 0.234 230 R C 2.152 178.432 176.300 -0.034 0.000 1.134 230 R CA 1.281 57.360 56.100 -0.035 0.000 0.952 230 R CB -0.273 30.008 30.300 -0.032 0.000 0.850 230 R HN 0.133 nan 8.270 nan 0.000 0.433 231 L N 0.281 121.477 121.223 -0.045 0.000 2.046 231 L HA -0.153 4.188 4.340 0.001 0.000 0.208 231 L C 2.494 179.329 176.870 -0.058 0.000 1.077 231 L CA 0.932 55.742 54.840 -0.050 0.000 0.747 231 L CB -0.361 41.659 42.059 -0.065 0.000 0.896 231 L HN 0.087 nan 8.230 nan 0.000 0.432 232 V N -0.032 119.844 119.914 -0.064 0.000 2.307 232 V HA -0.254 3.867 4.120 0.001 0.000 0.245 232 V C 2.237 178.315 176.094 -0.026 0.000 1.045 232 V CA 1.750 64.013 62.300 -0.061 0.000 1.024 232 V CB -0.698 31.088 31.823 -0.062 0.000 0.651 232 V HN 0.465 nan 8.190 nan 0.000 0.449 233 N N 0.207 118.893 118.700 -0.023 0.000 2.094 233 N HA -0.241 4.499 4.740 0.001 0.000 0.191 233 N C 1.896 177.419 175.510 0.021 0.000 1.023 233 N CA 1.873 54.919 53.050 -0.006 0.000 0.857 233 N CB -0.359 38.120 38.487 -0.014 0.000 1.013 233 N HN 0.699 nan 8.380 nan 0.000 0.426 234 E N -0.353 119.858 120.200 0.018 0.000 2.077 234 E HA -0.107 4.243 4.350 0.001 0.000 0.193 234 E C 1.521 178.179 176.600 0.096 0.000 0.989 234 E CA 1.402 57.826 56.400 0.041 0.000 0.800 234 E CB -0.135 29.579 29.700 0.025 0.000 0.746 234 E HN 0.403 nan 8.360 nan 0.000 0.452 235 G N -0.079 108.783 108.800 0.104 0.000 2.944 235 G HA2 -0.012 3.949 3.960 0.001 0.000 0.220 235 G HA3 -0.012 3.949 3.960 0.001 0.000 0.220 235 G C 1.217 176.326 174.900 0.348 0.000 1.100 235 G CA 0.010 45.246 45.100 0.227 0.000 0.780 235 G HN 0.238 nan 8.290 nan 0.000 0.539 236 I N 2.064 122.760 120.570 0.210 0.000 2.202 236 I HA 0.108 4.278 4.170 0.001 0.000 0.242 236 I C 2.599 178.859 176.117 0.239 0.000 1.091 236 I CA 1.800 63.240 61.300 0.233 0.000 1.368 236 I CB -0.558 37.503 38.000 0.102 0.000 1.058 236 I HN 0.050 nan 8.210 nan 0.000 0.410 237 G N -0.818 108.102 108.800 0.200 0.000 2.402 237 G HA2 -0.328 3.633 3.960 0.001 0.000 0.216 237 G HA3 -0.328 3.633 3.960 0.001 0.000 0.216 237 G C 1.733 176.905 174.900 0.454 0.000 1.162 237 G CA 0.909 46.172 45.100 0.272 0.000 0.777 237 G HN 0.428 nan 8.290 nan 0.000 0.539 238 Y N 2.278 122.710 120.300 0.219 0.000 2.181 238 Y HA -0.060 4.490 4.550 0.001 0.000 0.288 238 Y C 2.757 178.738 175.900 0.135 0.000 1.146 238 Y CA 1.067 59.272 58.100 0.175 0.000 1.164 238 Y CB -0.825 37.717 38.460 0.138 0.000 0.982 238 Y HN 0.126 nan 8.280 nan 0.000 0.515 239 G N -0.033 108.853 108.800 0.143 0.000 2.440 239 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 239 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 239 G C 1.796 176.687 174.900 -0.015 0.000 1.154 239 G CA 1.120 46.073 45.100 -0.245 0.000 0.767 239 G HN 0.448 nan 8.290 nan 0.000 0.552 240 L N 0.524 121.894 121.223 0.246 0.000 2.217 240 L HA 0.081 4.422 4.340 0.001 0.000 0.211 240 L C 3.315 180.561 176.870 0.626 0.000 1.107 240 L CA 0.726 55.861 54.840 0.493 0.000 0.783 240 L CB -0.226 42.149 42.059 0.526 0.000 0.919 240 L HN 0.299 nan 8.230 nan 0.000 0.442 241 A N 0.282 123.393 122.820 0.485 0.000 1.873 241 A HA -0.129 4.192 4.320 0.001 0.000 0.215 241 A C 2.222 179.866 177.584 0.100 0.000 1.186 241 A CA 1.220 53.422 52.037 0.275 0.000 0.616 241 A CB -0.640 18.502 19.000 0.237 0.000 0.823 241 A HN 0.317 nan 8.150 nan 0.000 0.442 242 L N -0.683 120.560 121.223 0.034 0.000 2.042 242 L HA -0.237 4.103 4.340 0.001 0.000 0.210 242 L C 2.652 179.437 176.870 -0.142 0.000 1.076 242 L CA 1.941 56.724 54.840 -0.095 0.000 0.749 242 L CB -0.589 41.334 42.059 -0.228 0.000 0.893 242 L HN 0.588 nan 8.230 nan 0.000 0.432 243 E N 0.306 120.437 120.200 -0.114 0.000 2.085 243 E HA -0.220 4.130 4.350 0.001 0.000 0.194 243 E C 2.189 178.439 176.600 -0.584 0.000 0.994 243 E CA 1.308 57.587 56.400 -0.201 0.000 0.801 243 E CB -0.208 29.514 29.700 0.037 0.000 0.743 243 E HN 0.481 nan 8.360 nan 0.000 0.453 244 G N 1.144 109.507 108.800 -0.727 0.000 2.440 244 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 244 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 244 G C 1.583 176.107 174.900 -0.627 0.000 1.154 244 G CA 1.012 45.283 45.100 -1.383 0.000 0.767 244 G HN 0.270 nan 8.290 nan 0.000 0.552 245 I N 1.594 121.970 120.570 -0.323 0.000 2.226 245 I HA -0.184 3.986 4.170 0.001 0.000 0.245 245 I C 3.195 179.194 176.117 -0.196 0.000 1.100 245 I CA 1.735 62.920 61.300 -0.193 0.000 1.374 245 I CB -0.569 37.367 38.000 -0.106 0.000 1.057 245 I HN 0.325 nan 8.210 nan 0.000 0.413 246 T N -0.823 113.599 114.554 -0.221 0.000 2.867 246 T HA -0.053 4.298 4.350 0.001 0.000 0.268 246 T C 1.978 176.563 174.700 -0.192 0.000 1.057 246 T CA 0.907 62.903 62.100 -0.173 0.000 1.136 246 T CB -0.404 68.377 68.868 -0.145 0.000 0.874 246 T HN 0.341 nan 8.240 nan 0.000 0.466 247 A N 1.726 124.354 122.820 -0.319 0.000 1.873 247 A HA -0.024 4.297 4.320 0.001 0.000 0.215 247 A C 2.643 180.135 177.584 -0.153 0.000 1.186 247 A CA 2.051 53.929 52.037 -0.264 0.000 0.616 247 A CB -1.544 17.168 19.000 -0.481 0.000 0.823 247 A HN 0.511 nan 8.150 nan 0.000 0.442 248 T N -0.199 114.253 114.554 -0.170 0.000 2.699 248 T HA -0.184 4.166 4.350 0.001 0.000 0.268 248 T C 1.621 176.283 174.700 -0.063 0.000 1.036 248 T CA 1.921 63.971 62.100 -0.084 0.000 1.147 248 T CB -0.451 68.369 68.868 -0.079 0.000 0.862 248 T HN 0.625 nan 8.240 nan 0.000 0.446 249 D N 0.470 120.823 120.400 -0.079 0.000 2.309 249 D HA 0.001 4.642 4.640 0.001 0.000 0.212 249 D C 1.853 178.125 176.300 -0.046 0.000 0.968 249 D CA 0.386 54.352 54.000 -0.057 0.000 0.882 249 D CB -0.318 40.446 40.800 -0.061 0.000 0.918 249 D HN 0.337 nan 8.370 nan 0.000 0.503 250 L N -0.201 120.992 121.223 -0.050 0.000 2.265 250 L HA -0.087 4.253 4.340 0.001 0.000 0.215 250 L C 2.360 179.214 176.870 -0.025 0.000 1.117 250 L CA 0.761 55.578 54.840 -0.039 0.000 0.782 250 L CB -0.271 41.766 42.059 -0.036 0.000 0.914 250 L HN 0.044 nan 8.230 nan 0.000 0.441 251 R N -0.005 120.484 120.500 -0.019 0.000 2.237 251 R HA -0.057 4.283 4.340 0.001 0.000 0.219 251 R C 1.093 177.385 176.300 -0.013 0.000 1.080 251 R CA 0.660 56.753 56.100 -0.011 0.000 0.995 251 R CB -0.153 30.145 30.300 -0.005 0.000 0.875 251 R HN 0.467 nan 8.270 nan 0.000 0.462 252 N N -0.321 118.368 118.700 -0.019 0.000 2.236 252 N HA 0.055 4.796 4.740 0.001 0.000 0.196 252 N C 0.599 176.097 175.510 -0.019 0.000 1.114 252 N CA 0.887 53.926 53.050 -0.017 0.000 0.859 252 N CB 1.341 39.817 38.487 -0.019 0.000 0.982 252 N HN 0.306 nan 8.380 nan 0.000 0.493 253 T N 0.000 114.541 114.554 -0.022 0.000 3.816 253 T HA 0.000 4.351 4.350 0.001 0.000 0.228 253 T CA 0.000 nan 62.100 nan 0.000 1.349 253 T CB 0.000 nan 68.868 nan 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658