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 3k35_1_F DATA FIRST_RESID 12 DATA SEQUENCE DKGKCGLPEI FDPPEELERK VWELARLVWQ SSSVVFHTGA GISTASGIPD DATA SEQUENCE FRGPHGVWTM EERGLAPKFD TTFESARPTQ THMALVQLER VGLLRFLVSQ DATA SEQUENCE NVDGLHVRSG FPRDKLAELH GNMFVEECAK CKTQYVRDTV VGTMGLKATG DATA SEQUENCE RLCTVAKXXX XRACRGELRD TILDWEDSLP DRDLALADEA SRNADLSITL DATA SEQUENCE GTSLQIRPSG NLPLATKRRG GRLVIVNLQP TKHDRHADLR IHGYVDEVMT DATA SEQUENCE RLMKHLGLEI PAWDGPRVLE RALPPLPRPP TPKL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.320 176.300 0.034 0.000 2.045 12 D CA 0.000 53.970 54.000 -0.049 0.000 0.868 12 D CB 0.000 40.807 40.800 0.012 0.000 0.688 13 K N 1.329 121.686 120.400 -0.072 0.000 2.358 13 K HA 0.491 4.811 4.320 -0.000 0.000 0.197 13 K C 1.078 177.699 176.600 0.035 0.000 1.025 13 K CA 0.285 56.498 56.287 -0.124 0.000 1.104 13 K CB 0.746 32.976 32.500 -0.450 0.000 0.855 13 K HN 0.624 nan 8.250 nan 0.000 0.531 14 G N 2.036 110.860 108.800 0.039 0.000 2.698 14 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.233 14 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.233 14 G C -1.033 173.910 174.900 0.071 0.000 1.352 14 G CA -0.722 44.413 45.100 0.059 0.000 0.879 14 G HN 0.209 nan 8.290 nan 0.000 0.567 15 K N -0.121 120.319 120.400 0.066 0.000 2.349 15 K HA 0.413 4.733 4.320 -0.000 0.000 0.289 15 K C -0.154 176.504 176.600 0.097 0.000 1.064 15 K CA -0.043 56.282 56.287 0.063 0.000 0.947 15 K CB 0.413 32.936 32.500 0.038 0.000 1.007 15 K HN 0.561 nan 8.250 nan 0.000 0.478 16 C N 1.340 120.705 119.300 0.108 0.000 2.382 16 C HA 0.529 4.989 4.460 -0.000 0.000 0.327 16 C C 1.253 176.304 174.990 0.101 0.000 1.250 16 C CA -0.455 58.647 59.018 0.140 0.000 1.707 16 C CB 0.522 28.379 27.740 0.195 0.000 2.272 16 C HN 1.100 nan 8.230 nan 0.000 0.506 17 G N 2.684 111.541 108.800 0.094 0.000 2.221 17 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.265 17 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.265 17 G C -0.049 174.878 174.900 0.046 0.000 1.041 17 G CA -0.203 44.941 45.100 0.074 0.000 0.807 17 G HN 0.761 nan 8.290 nan 0.000 0.502 18 L N 1.023 122.265 121.223 0.032 0.000 2.506 18 L HA 0.208 4.548 4.340 -0.000 0.000 0.281 18 L C -0.830 176.034 176.870 -0.009 0.000 1.228 18 L CA -1.396 53.448 54.840 0.007 0.000 0.850 18 L CB 0.069 42.125 42.059 -0.006 0.000 1.110 18 L HN 0.073 nan 8.230 nan 0.000 0.496 19 P HA 0.023 nan 4.420 nan 0.000 0.268 19 P C -0.807 176.446 177.300 -0.079 0.000 1.208 19 P CA 0.004 63.090 63.100 -0.024 0.000 0.777 19 P CB 0.539 32.228 31.700 -0.018 0.000 0.875 20 E N 0.928 121.070 120.200 -0.096 0.000 2.283 20 E HA 0.442 4.792 4.350 -0.000 0.000 0.271 20 E C -0.216 176.162 176.600 -0.370 0.000 1.031 20 E CA -0.680 55.558 56.400 -0.270 0.000 0.868 20 E CB 0.764 30.269 29.700 -0.326 0.000 1.094 20 E HN 0.376 nan 8.360 nan 0.000 0.401 21 I N 2.232 122.455 120.570 -0.577 0.000 2.433 21 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 21 I C -0.973 174.732 176.117 -0.687 0.000 1.001 21 I CA -0.600 60.397 61.300 -0.506 0.000 1.119 21 I CB 0.904 38.548 38.000 -0.594 0.000 1.289 21 I HN 0.345 nan 8.210 nan 0.000 0.438 22 F N 3.388 123.298 119.950 -0.067 0.000 2.445 22 F HA 0.332 4.859 4.527 0.000 0.000 0.348 22 F C 0.033 175.842 175.800 0.015 0.000 1.125 22 F CA -0.986 56.999 58.000 -0.024 0.000 0.983 22 F CB 0.917 39.902 39.000 -0.025 0.000 1.198 22 F HN 0.344 nan 8.300 nan 0.000 0.436 23 D N 5.414 125.922 120.400 0.181 0.000 2.455 23 D HA 0.111 4.751 4.640 -0.000 0.000 0.241 23 D C -2.045 174.343 176.300 0.146 0.000 1.138 23 D CA -0.865 53.225 54.000 0.149 0.000 0.877 23 D CB 0.667 41.549 40.800 0.137 0.000 1.187 23 D HN 0.175 nan 8.370 nan 0.000 0.451 24 P HA 0.135 nan 4.420 nan 0.000 0.274 24 P C -2.081 175.268 177.300 0.082 0.000 1.246 24 P CA -1.273 61.881 63.100 0.089 0.000 0.795 24 P CB 0.364 32.104 31.700 0.065 0.000 1.006 25 P HA -0.253 nan 4.420 nan 0.000 0.217 25 P C 1.282 178.621 177.300 0.065 0.000 1.162 25 P CA 1.950 65.090 63.100 0.067 0.000 0.901 25 P CB -0.091 31.638 31.700 0.049 0.000 0.793 26 E N -0.306 119.926 120.200 0.053 0.000 2.038 26 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 26 E C 2.098 178.735 176.600 0.062 0.000 1.000 26 E CA 1.326 57.755 56.400 0.049 0.000 0.803 26 E CB -1.034 28.688 29.700 0.037 0.000 0.750 26 E HN 0.391 nan 8.360 nan 0.000 0.448 27 E N 0.359 120.598 120.200 0.066 0.000 2.085 27 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 27 E C 1.948 178.601 176.600 0.087 0.000 0.994 27 E CA 0.765 57.209 56.400 0.074 0.000 0.801 27 E CB -0.052 29.692 29.700 0.074 0.000 0.743 27 E HN 0.185 nan 8.360 nan 0.000 0.453 28 L N 1.277 122.556 121.223 0.093 0.000 2.017 28 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 28 L C 2.421 179.362 176.870 0.119 0.000 1.073 28 L CA 2.213 57.113 54.840 0.101 0.000 0.745 28 L CB -1.012 41.111 42.059 0.107 0.000 0.894 28 L HN 0.181 nan 8.230 nan 0.000 0.432 29 E N 0.003 120.274 120.200 0.119 0.000 2.085 29 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 29 E C 2.315 179.026 176.600 0.185 0.000 0.994 29 E CA 1.495 57.986 56.400 0.152 0.000 0.801 29 E CB -0.287 29.477 29.700 0.108 0.000 0.743 29 E HN 0.537 nan 8.360 nan 0.000 0.453 30 R N -0.359 120.225 120.500 0.140 0.000 2.096 30 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 30 R C 2.796 179.214 176.300 0.197 0.000 1.127 30 R CA 1.814 58.013 56.100 0.164 0.000 0.968 30 R CB -0.198 30.169 30.300 0.112 0.000 0.861 30 R HN 0.263 nan 8.270 nan 0.000 0.440 31 K N -0.172 120.314 120.400 0.143 0.000 2.103 31 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 31 K C 1.973 178.640 176.600 0.112 0.000 1.052 31 K CA 1.044 57.392 56.287 0.102 0.000 0.945 31 K CB 0.116 32.651 32.500 0.058 0.000 0.722 31 K HN 0.007 nan 8.250 nan 0.000 0.443 32 V N 0.846 120.859 119.914 0.166 0.000 2.515 32 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 32 V C 1.902 178.156 176.094 0.267 0.000 1.058 32 V CA 1.220 63.638 62.300 0.197 0.000 1.064 32 V CB -0.568 31.389 31.823 0.223 0.000 0.675 32 V HN 0.531 nan 8.190 nan 0.000 0.461 33 W N 1.470 122.812 121.300 0.071 0.000 2.358 33 W HA -0.239 4.421 4.660 0.000 0.000 0.303 33 W C 2.388 178.885 176.519 -0.036 0.000 1.208 33 W CA 2.146 59.434 57.345 -0.095 0.000 1.274 33 W CB 0.114 29.512 29.460 -0.104 0.000 1.138 33 W HN 0.388 nan 8.180 nan 0.000 0.515 34 E N 1.031 121.235 120.200 0.007 0.000 2.152 34 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 34 E C 2.081 178.598 176.600 -0.138 0.000 0.983 34 E CA 1.383 57.726 56.400 -0.095 0.000 0.818 34 E CB -0.839 28.870 29.700 0.016 0.000 0.758 34 E HN 0.210 nan 8.360 nan 0.000 0.467 35 L N 0.485 121.652 121.223 -0.094 0.000 2.017 35 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 35 L C 2.223 178.960 176.870 -0.222 0.000 1.073 35 L CA 2.340 57.110 54.840 -0.116 0.000 0.745 35 L CB -1.222 40.805 42.059 -0.054 0.000 0.894 35 L HN 0.170 nan 8.230 nan 0.000 0.432 36 A N -0.401 122.230 122.820 -0.315 0.000 1.908 36 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 36 A C 2.567 179.755 177.584 -0.661 0.000 1.181 36 A CA 2.007 53.651 52.037 -0.654 0.000 0.627 36 A CB -0.701 17.815 19.000 -0.807 0.000 0.818 36 A HN 0.520 nan 8.150 nan 0.000 0.445 37 R N -0.667 119.589 120.500 -0.407 0.000 2.081 37 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 37 R C 2.068 178.335 176.300 -0.055 0.000 1.131 37 R CA 1.463 57.492 56.100 -0.118 0.000 0.960 37 R CB -0.380 29.781 30.300 -0.232 0.000 0.856 37 R HN 0.569 nan 8.270 nan 0.000 0.436 38 L N -0.078 121.072 121.223 -0.120 0.000 2.083 38 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 38 L C 2.363 179.180 176.870 -0.088 0.000 1.083 38 L CA 0.893 55.681 54.840 -0.086 0.000 0.752 38 L CB -0.294 41.706 42.059 -0.098 0.000 0.899 38 L HN 0.075 nan 8.230 nan 0.000 0.433 39 V N -1.365 118.449 119.914 -0.167 0.000 2.307 39 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 39 V C 2.267 178.309 176.094 -0.086 0.000 1.045 39 V CA 1.567 63.764 62.300 -0.171 0.000 1.024 39 V CB -0.545 31.116 31.823 -0.269 0.000 0.651 39 V HN 0.513 nan 8.190 nan 0.000 0.449 40 W N 0.374 121.635 121.300 -0.064 0.000 2.342 40 W HA -0.142 4.518 4.660 0.000 0.000 0.297 40 W C 2.421 178.911 176.519 -0.049 0.000 1.213 40 W CA 1.240 58.550 57.345 -0.058 0.000 1.251 40 W CB -0.803 28.602 29.460 -0.091 0.000 1.136 40 W HN 0.372 nan 8.180 nan 0.000 0.526 41 Q N -0.341 119.555 119.800 0.160 0.000 2.444 41 Q HA 0.029 4.369 4.340 -0.000 0.000 0.206 41 Q C 0.330 176.357 176.000 0.045 0.000 0.948 41 Q CA 0.351 56.203 55.803 0.082 0.000 0.946 41 Q CB 0.179 28.946 28.738 0.048 0.000 1.027 41 Q HN -0.077 nan 8.270 nan 0.000 0.513 42 S N -0.607 115.116 115.700 0.038 0.000 2.549 42 S HA 0.272 4.742 4.470 -0.000 0.000 0.297 42 S C 0.526 175.142 174.600 0.027 0.000 1.115 42 S CA -0.679 57.531 58.200 0.016 0.000 1.059 42 S CB 1.945 65.138 63.200 -0.012 0.000 1.046 42 S HN 0.020 nan 8.310 nan 0.000 0.506 43 S N 1.138 116.850 115.700 0.020 0.000 2.486 43 S HA 0.171 4.641 4.470 -0.000 0.000 0.220 43 S C 0.669 175.284 174.600 0.025 0.000 1.011 43 S CA 0.013 58.228 58.200 0.024 0.000 0.921 43 S CB 0.305 63.515 63.200 0.017 0.000 0.785 43 S HN 0.604 nan 8.310 nan 0.000 0.517 44 S N 1.735 117.445 115.700 0.017 0.000 2.620 44 S HA 0.453 4.923 4.470 -0.000 0.000 0.244 44 S C -0.971 173.637 174.600 0.014 0.000 1.192 44 S CA -0.468 57.745 58.200 0.023 0.000 1.148 44 S CB 0.528 63.737 63.200 0.015 0.000 1.106 44 S HN 0.013 nan 8.310 nan 0.000 0.474 45 V N 5.336 125.267 119.914 0.028 0.000 2.364 45 V HA 0.527 4.647 4.120 -0.000 0.000 0.272 45 V C -0.056 176.057 176.094 0.031 0.000 1.036 45 V CA -0.541 61.753 62.300 -0.009 0.000 0.880 45 V CB 1.368 33.197 31.823 0.010 0.000 0.991 45 V HN 0.620 nan 8.190 nan 0.000 0.460 46 V N 5.684 125.573 119.914 -0.041 0.000 2.459 46 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 46 V C -0.535 175.452 176.094 -0.179 0.000 1.029 46 V CA -0.540 61.747 62.300 -0.021 0.000 0.874 46 V CB 1.723 33.535 31.823 -0.018 0.000 0.985 46 V HN 0.646 nan 8.190 nan 0.000 0.438 47 F N 3.142 122.984 119.950 -0.179 0.000 2.450 47 F HA 0.578 5.105 4.527 -0.000 0.000 0.332 47 F C 0.531 176.110 175.800 -0.369 0.000 1.093 47 F CA -0.376 57.522 58.000 -0.169 0.000 1.003 47 F CB 1.384 40.290 39.000 -0.156 0.000 1.151 47 F HN 0.451 nan 8.300 nan 0.000 0.474 48 H N 1.239 120.368 119.070 0.100 0.000 2.727 48 H HA 0.366 4.921 4.556 -0.000 0.000 0.330 48 H C -0.625 174.726 175.328 0.039 0.000 0.986 48 H CA -0.619 55.452 56.048 0.038 0.000 1.251 48 H CB 1.793 31.565 29.762 0.016 0.000 1.493 48 H HN 0.607 nan 8.280 nan 0.000 0.515 49 T N 0.818 115.428 114.554 0.093 0.000 2.887 49 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 49 T C 0.508 175.249 174.700 0.067 0.000 1.021 49 T CA -0.867 61.281 62.100 0.080 0.000 1.000 49 T CB 2.500 71.423 68.868 0.092 0.000 1.034 49 T HN 0.619 nan 8.240 nan 0.000 0.467 50 G N -0.056 108.779 108.800 0.059 0.000 3.251 50 G HA2 0.633 4.593 3.960 -0.000 0.000 0.248 50 G HA3 0.633 4.593 3.960 -0.000 0.000 0.248 50 G C 0.919 175.862 174.900 0.072 0.000 1.320 50 G CA -0.418 44.721 45.100 0.065 0.000 0.982 50 G HN 0.998 nan 8.290 nan 0.000 0.575 51 A N -0.812 122.077 122.820 0.115 0.000 2.070 51 A HA 0.161 4.481 4.320 -0.000 0.000 0.220 51 A C 2.446 180.061 177.584 0.050 0.000 1.159 51 A CA 2.226 54.334 52.037 0.119 0.000 0.656 51 A CB -0.917 18.212 19.000 0.215 0.000 0.800 51 A HN 1.237 nan 8.150 nan 0.000 0.453 52 G N 0.935 109.761 108.800 0.042 0.000 2.462 52 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 52 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 52 G C 1.368 176.275 174.900 0.012 0.000 1.121 52 G CA 1.159 46.272 45.100 0.021 0.000 0.758 52 G HN 0.957 nan 8.290 nan 0.000 0.559 53 I N -2.437 118.126 120.570 -0.011 0.000 3.684 53 I HA 0.300 4.470 4.170 -0.000 0.000 0.304 53 I C 1.415 177.532 176.117 -0.000 0.000 1.278 53 I CA 0.593 61.856 61.300 -0.062 0.000 1.272 53 I CB 0.549 38.425 38.000 -0.207 0.000 1.029 53 I HN -0.054 nan 8.210 nan 0.000 0.458 54 S N 0.298 116.022 115.700 0.040 0.000 2.578 54 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 54 S C 1.803 176.397 174.600 -0.010 0.000 1.022 54 S CA 0.583 58.823 58.200 0.068 0.000 0.967 54 S CB 0.194 63.442 63.200 0.080 0.000 0.914 54 S HN 0.697 nan 8.310 nan 0.000 0.515 55 T N 1.279 115.819 114.554 -0.023 0.000 2.720 55 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 55 T C 1.901 176.574 174.700 -0.045 0.000 1.037 55 T CA 1.228 63.296 62.100 -0.054 0.000 1.144 55 T CB -0.532 68.317 68.868 -0.030 0.000 0.864 55 T HN 0.307 nan 8.240 nan 0.000 0.444 56 A N 1.758 124.568 122.820 -0.016 0.000 2.172 56 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 56 A C 2.488 180.045 177.584 -0.045 0.000 1.154 56 A CA 1.498 53.517 52.037 -0.030 0.000 0.701 56 A CB -0.804 18.185 19.000 -0.017 0.000 0.789 56 A HN 0.764 nan 8.150 nan 0.000 0.465 57 S N -2.528 113.141 115.700 -0.051 0.000 2.556 57 S HA 0.418 4.888 4.470 -0.000 0.000 0.216 57 S C 1.236 175.792 174.600 -0.074 0.000 0.970 57 S CA 0.908 59.065 58.200 -0.072 0.000 0.912 57 S CB -0.044 63.094 63.200 -0.102 0.000 0.790 57 S HN 1.795 nan 8.310 nan 0.000 0.504 58 G N 1.082 109.829 108.800 -0.087 0.000 2.144 58 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 58 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 58 G C -0.133 174.649 174.900 -0.197 0.000 0.988 58 G CA -0.068 44.967 45.100 -0.108 0.000 0.659 58 G HN 0.568 nan 8.290 nan 0.000 0.522 59 I N 2.810 123.242 120.570 -0.229 0.000 2.312 59 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 59 I C -1.762 174.069 176.117 -0.476 0.000 1.008 59 I CA -2.385 58.666 61.300 -0.415 0.000 1.226 59 I CB 1.555 39.463 38.000 -0.154 0.000 1.371 59 I HN -0.103 nan 8.210 nan 0.000 0.468 60 P HA 0.071 nan 4.420 nan 0.000 0.272 60 P C -1.012 176.012 177.300 -0.460 0.000 1.223 60 P CA -0.221 62.561 63.100 -0.530 0.000 0.784 60 P CB 0.588 31.925 31.700 -0.605 0.000 0.923 61 D N 0.362 120.579 120.400 -0.305 0.000 2.478 61 D HA 0.133 4.773 4.640 -0.000 0.000 0.274 61 D C 0.605 176.646 176.300 -0.432 0.000 1.234 61 D CA -0.114 53.744 54.000 -0.237 0.000 1.069 61 D CB -0.200 40.572 40.800 -0.048 0.000 1.113 61 D HN 0.204 nan 8.370 nan 0.000 0.571 62 F N -1.565 118.277 119.950 -0.179 0.000 2.437 62 F HA 0.311 4.839 4.527 0.001 0.000 0.288 62 F C 2.295 178.034 175.800 -0.103 0.000 1.085 62 F CA 0.182 57.990 58.000 -0.319 0.000 1.430 62 F CB 0.189 38.947 39.000 -0.403 0.000 1.120 62 F HN 0.055 nan 8.300 nan 0.000 0.556 63 R N -0.345 120.260 120.500 0.175 0.000 2.476 63 R HA 0.253 4.593 4.340 -0.000 0.000 0.276 63 R C 1.049 177.412 176.300 0.106 0.000 0.941 63 R CA -0.000 56.211 56.100 0.185 0.000 1.088 63 R CB 0.377 30.805 30.300 0.214 0.000 1.216 63 R HN 0.180 nan 8.270 nan 0.000 0.533 64 G N 1.739 110.575 108.800 0.059 0.000 2.683 64 G HA2 0.049 4.009 3.960 -0.000 0.000 0.260 64 G HA3 0.049 4.009 3.960 -0.000 0.000 0.260 64 G C -1.679 173.257 174.900 0.059 0.000 1.238 64 G CA -0.950 44.169 45.100 0.032 0.000 0.934 64 G HN -0.160 nan 8.290 nan 0.000 0.534 65 P HA -0.120 nan 4.420 nan 0.000 0.217 65 P C 0.759 178.246 177.300 0.311 0.000 1.151 65 P CA 1.489 64.660 63.100 0.118 0.000 0.849 65 P CB 0.023 31.718 31.700 -0.008 0.000 0.787 66 H N -2.134 116.931 119.070 -0.009 0.000 2.475 66 H HA 0.346 4.901 4.556 -0.000 0.000 0.276 66 H C 1.030 176.309 175.328 -0.082 0.000 1.126 66 H CA -0.809 55.219 56.048 -0.034 0.000 1.023 66 H CB 0.386 30.124 29.762 -0.039 0.000 1.669 66 H HN 0.076 nan 8.280 nan 0.000 0.573 67 G N 0.268 109.090 108.800 0.037 0.000 2.599 67 G HA2 0.142 4.102 3.960 -0.000 0.000 0.264 67 G HA3 0.142 4.102 3.960 -0.000 0.000 0.264 67 G C 1.219 176.041 174.900 -0.131 0.000 1.200 67 G CA -0.442 44.600 45.100 -0.096 0.000 0.896 67 G HN 0.101 nan 8.290 nan 0.000 0.536 68 V N 0.006 119.704 119.914 -0.360 0.000 2.252 68 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 68 V C 2.349 178.429 176.094 -0.024 0.000 1.056 68 V CA 2.173 64.252 62.300 -0.369 0.000 1.022 68 V CB -0.942 30.384 31.823 -0.828 0.000 0.641 68 V HN 0.831 nan 8.190 nan 0.000 0.445 69 W N -0.102 121.286 121.300 0.146 0.000 2.388 69 W HA -0.128 4.532 4.660 0.000 0.000 0.294 69 W C 2.615 179.197 176.519 0.106 0.000 1.212 69 W CA 0.780 58.226 57.345 0.168 0.000 1.271 69 W CB -0.776 28.818 29.460 0.223 0.000 1.126 69 W HN 0.160 nan 8.180 nan 0.000 0.535 70 T N 0.828 115.548 114.554 0.278 0.000 2.708 70 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 70 T C 1.822 176.600 174.700 0.130 0.000 1.037 70 T CA 1.290 63.499 62.100 0.182 0.000 1.146 70 T CB -0.320 68.634 68.868 0.143 0.000 0.865 70 T HN -0.056 nan 8.240 nan 0.000 0.435 71 M N 1.065 120.722 119.600 0.095 0.000 2.296 71 M HA 0.053 4.533 4.480 -0.000 0.000 0.265 71 M C 2.167 178.515 176.300 0.080 0.000 1.064 71 M CA 0.995 56.323 55.300 0.046 0.000 1.109 71 M CB -1.039 31.560 32.600 -0.001 0.000 1.396 71 M HN 0.362 nan 8.290 nan 0.000 0.430 72 E N 0.689 120.977 120.200 0.147 0.000 2.077 72 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 72 E C 1.776 178.444 176.600 0.113 0.000 0.989 72 E CA 1.024 57.519 56.400 0.159 0.000 0.800 72 E CB 0.191 30.050 29.700 0.266 0.000 0.746 72 E HN 0.535 nan 8.360 nan 0.000 0.452 73 E N 0.064 120.334 120.200 0.117 0.000 2.153 73 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 73 E C 1.973 178.606 176.600 0.055 0.000 0.988 73 E CA 0.683 57.130 56.400 0.079 0.000 0.811 73 E CB -0.115 29.634 29.700 0.082 0.000 0.746 73 E HN 0.204 nan 8.360 nan 0.000 0.466 74 R N -0.134 120.397 120.500 0.052 0.000 2.299 74 R HA 0.034 4.374 4.340 -0.000 0.000 0.197 74 R C 1.144 177.457 176.300 0.021 0.000 0.971 74 R CA 0.500 56.617 56.100 0.028 0.000 1.030 74 R CB 0.206 30.512 30.300 0.010 0.000 0.932 74 R HN 0.244 nan 8.270 nan 0.000 0.477 75 G N 1.287 110.106 108.800 0.031 0.000 2.198 75 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 75 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 75 G C -0.061 174.850 174.900 0.018 0.000 1.025 75 G CA 0.206 45.322 45.100 0.026 0.000 0.769 75 G HN 0.169 nan 8.290 nan 0.000 0.507 76 L N -1.074 120.159 121.223 0.016 0.000 2.256 76 L HA 0.919 5.259 4.340 -0.000 0.000 0.261 76 L C 0.612 177.489 176.870 0.011 0.000 1.022 76 L CA -0.883 53.956 54.840 -0.002 0.000 0.828 76 L CB 1.900 43.936 42.059 -0.038 0.000 1.374 76 L HN 0.281 nan 8.230 nan 0.000 0.436 77 A N 0.744 123.564 122.820 0.000 0.000 2.325 77 A HA 0.809 5.129 4.320 -0.000 0.000 0.333 77 A C -2.511 175.070 177.584 -0.005 0.000 1.155 77 A CA -1.483 50.564 52.037 0.017 0.000 0.814 77 A CB 0.504 19.520 19.000 0.027 0.000 1.206 77 A HN 0.404 nan 8.150 nan 0.000 0.482 78 P HA 0.297 nan 4.420 nan 0.000 0.272 78 P C -0.952 176.350 177.300 0.003 0.000 1.230 78 P CA -0.189 62.883 63.100 -0.045 0.000 0.788 78 P CB 0.720 32.371 31.700 -0.082 0.000 0.949 79 K N 1.511 121.871 120.400 -0.066 0.000 2.292 79 K HA 0.521 4.841 4.320 -0.000 0.000 0.257 79 K C -1.582 174.943 176.600 -0.125 0.000 0.940 79 K CA -0.484 55.798 56.287 -0.009 0.000 0.811 79 K CB 0.473 32.962 32.500 -0.018 0.000 1.120 79 K HN 0.154 nan 8.250 nan 0.000 0.428 80 F N 2.553 122.432 119.950 -0.119 0.000 2.436 80 F HA 0.297 4.824 4.527 -0.000 0.000 0.340 80 F C 0.613 176.342 175.800 -0.118 0.000 1.113 80 F CA -0.494 57.413 58.000 -0.156 0.000 1.022 80 F CB 1.794 40.658 39.000 -0.228 0.000 1.128 80 F HN 0.604 nan 8.300 nan 0.000 0.466 81 D N 1.120 121.532 120.400 0.020 0.000 2.368 81 D HA 0.066 4.706 4.640 -0.000 0.000 0.218 81 D C 0.456 176.758 176.300 0.004 0.000 1.112 81 D CA 0.500 54.501 54.000 0.003 0.000 0.834 81 D CB 0.840 41.624 40.800 -0.026 0.000 0.953 81 D HN 0.481 nan 8.370 nan 0.000 0.505 82 T N -0.345 114.221 114.554 0.021 0.000 2.802 82 T HA 0.283 4.633 4.350 -0.000 0.000 0.311 82 T C -0.890 173.783 174.700 -0.045 0.000 1.405 82 T CA -0.547 61.550 62.100 -0.004 0.000 1.016 82 T CB 1.720 70.580 68.868 -0.013 0.000 1.352 82 T HN 0.003 nan 8.240 nan 0.000 0.498 83 T N 0.764 115.283 114.554 -0.058 0.000 2.902 83 T HA 0.493 4.843 4.350 -0.000 0.000 0.280 83 T C 1.134 175.802 174.700 -0.053 0.000 0.992 83 T CA -0.487 61.543 62.100 -0.116 0.000 1.015 83 T CB 0.455 69.308 68.868 -0.024 0.000 1.044 83 T HN 0.421 nan 8.240 nan 0.000 0.520 84 F N 0.698 120.686 119.950 0.064 0.000 2.126 84 F HA 0.011 4.539 4.527 0.000 0.000 0.299 84 F C 2.537 178.524 175.800 0.311 0.000 1.096 84 F CA 1.565 59.665 58.000 0.168 0.000 1.255 84 F CB -0.813 38.234 39.000 0.079 0.000 0.997 84 F HN 0.646 nan 8.300 nan 0.000 0.479 85 E N -0.382 120.084 120.200 0.445 0.000 2.110 85 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 85 E C 2.226 178.978 176.600 0.253 0.000 0.988 85 E CA 1.564 58.210 56.400 0.411 0.000 0.804 85 E CB -0.294 29.578 29.700 0.286 0.000 0.745 85 E HN 0.321 nan 8.360 nan 0.000 0.458 86 S N -0.217 115.584 115.700 0.169 0.000 2.575 86 S HA 0.317 4.787 4.470 -0.000 0.000 0.215 86 S C 0.902 175.555 174.600 0.088 0.000 0.966 86 S CA -0.106 58.169 58.200 0.124 0.000 0.911 86 S CB 0.146 63.394 63.200 0.080 0.000 0.780 86 S HN 0.199 nan 8.310 nan 0.000 0.514 87 A N 1.831 124.696 122.820 0.074 0.000 2.498 87 A HA 0.473 4.793 4.320 -0.000 0.000 0.239 87 A C 0.344 177.837 177.584 -0.151 0.000 1.068 87 A CA -0.271 51.753 52.037 -0.023 0.000 0.766 87 A CB 0.029 19.031 19.000 0.003 0.000 1.003 87 A HN 0.643 nan 8.150 nan 0.000 0.497 88 R N 2.512 122.870 120.500 -0.237 0.000 2.393 88 R HA 0.467 4.807 4.340 -0.000 0.000 0.310 88 R C -2.804 173.124 176.300 -0.620 0.000 0.968 88 R CA -1.937 53.868 56.100 -0.492 0.000 0.867 88 R CB 0.994 31.172 30.300 -0.202 0.000 1.124 88 R HN 0.433 nan 8.270 nan 0.000 0.450 89 P HA -0.084 nan 4.420 nan 0.000 0.263 89 P C -0.527 176.541 177.300 -0.388 0.000 1.175 89 P CA 0.384 62.963 63.100 -0.868 0.000 0.761 89 P CB 0.614 31.736 31.700 -0.963 0.000 0.794 90 T N -0.221 114.297 114.554 -0.060 0.000 2.788 90 T HA 0.112 4.462 4.350 -0.000 0.000 0.280 90 T C 1.280 175.998 174.700 0.030 0.000 0.984 90 T CA -0.421 61.699 62.100 0.033 0.000 0.972 90 T CB 0.393 69.326 68.868 0.108 0.000 1.039 90 T HN 0.368 nan 8.240 nan 0.000 0.530 91 Q N -0.058 119.746 119.800 0.008 0.000 2.133 91 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 91 Q C 2.483 178.478 176.000 -0.009 0.000 0.991 91 Q CA 2.268 58.073 55.803 0.003 0.000 0.867 91 Q CB -0.754 27.983 28.738 -0.002 0.000 0.911 91 Q HN 0.802 nan 8.270 nan 0.000 0.417 92 T N -0.341 114.195 114.554 -0.030 0.000 2.708 92 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 92 T C 1.303 175.920 174.700 -0.137 0.000 1.037 92 T CA 1.588 63.629 62.100 -0.098 0.000 1.146 92 T CB -0.368 68.419 68.868 -0.135 0.000 0.865 92 T HN 0.407 nan 8.240 nan 0.000 0.435 93 H N 0.748 119.764 119.070 -0.090 0.000 2.289 93 H HA -0.090 4.466 4.556 -0.000 0.000 0.294 93 H C 2.320 177.624 175.328 -0.039 0.000 1.095 93 H CA 1.831 57.829 56.048 -0.083 0.000 1.256 93 H CB -0.160 29.490 29.762 -0.185 0.000 1.359 93 H HN 0.167 nan 8.280 nan 0.000 0.487 94 M N -0.188 119.461 119.600 0.082 0.000 2.254 94 M HA 0.026 4.506 4.480 -0.000 0.000 0.265 94 M C 2.615 178.935 176.300 0.033 0.000 1.066 94 M CA 1.109 56.450 55.300 0.069 0.000 1.123 94 M CB -1.076 31.562 32.600 0.063 0.000 1.388 94 M HN 0.375 nan 8.290 nan 0.000 0.425 95 A N 0.653 123.464 122.820 -0.014 0.000 1.908 95 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 95 A C 2.343 179.868 177.584 -0.099 0.000 1.181 95 A CA 1.364 53.368 52.037 -0.055 0.000 0.627 95 A CB -0.953 17.997 19.000 -0.083 0.000 0.818 95 A HN 0.464 nan 8.150 nan 0.000 0.445 96 L N -0.658 120.479 121.223 -0.144 0.000 2.083 96 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 96 L C 2.535 179.449 176.870 0.073 0.000 1.083 96 L CA 0.927 55.648 54.840 -0.198 0.000 0.752 96 L CB -0.546 41.321 42.059 -0.320 0.000 0.899 96 L HN 0.251 nan 8.230 nan 0.000 0.433 97 V N -0.393 119.614 119.914 0.155 0.000 2.255 97 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 97 V C 2.500 178.621 176.094 0.044 0.000 1.051 97 V CA 2.049 64.462 62.300 0.188 0.000 1.018 97 V CB -0.452 31.469 31.823 0.164 0.000 0.641 97 V HN 0.444 nan 8.190 nan 0.000 0.445 98 Q N -0.106 119.709 119.800 0.025 0.000 2.096 98 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 98 Q C 2.008 178.002 176.000 -0.010 0.000 0.982 98 Q CA 1.917 57.721 55.803 0.003 0.000 0.850 98 Q CB -0.542 28.200 28.738 0.007 0.000 0.901 98 Q HN 0.633 nan 8.270 nan 0.000 0.422 99 L N 0.409 121.617 121.223 -0.026 0.000 2.079 99 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 99 L C 2.602 179.473 176.870 0.001 0.000 1.081 99 L CA 1.551 56.379 54.840 -0.021 0.000 0.752 99 L CB -0.588 41.425 42.059 -0.077 0.000 0.896 99 L HN 0.337 nan 8.230 nan 0.000 0.433 100 E N 0.762 120.958 120.200 -0.007 0.000 2.077 100 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 100 E C 2.316 178.858 176.600 -0.096 0.000 0.989 100 E CA 1.323 57.680 56.400 -0.072 0.000 0.800 100 E CB 0.039 29.569 29.700 -0.284 0.000 0.746 100 E HN 0.385 nan 8.360 nan 0.000 0.452 101 R N 0.035 120.482 120.500 -0.088 0.000 2.105 101 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 101 R C 2.329 178.609 176.300 -0.034 0.000 1.135 101 R CA 1.603 57.661 56.100 -0.070 0.000 0.967 101 R CB -0.222 30.049 30.300 -0.048 0.000 0.861 101 R HN 0.202 nan 8.270 nan 0.000 0.442 102 V N -3.006 116.901 119.914 -0.012 0.000 3.633 102 V HA 0.379 4.499 4.120 -0.000 0.000 0.283 102 V C 0.927 177.032 176.094 0.020 0.000 1.305 102 V CA 0.572 62.878 62.300 0.010 0.000 1.153 102 V CB 0.063 31.902 31.823 0.027 0.000 0.950 102 V HN 0.450 nan 8.190 nan 0.000 0.432 103 G N 0.637 109.443 108.800 0.010 0.000 2.136 103 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 103 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 103 G C 0.416 175.344 174.900 0.046 0.000 0.989 103 G CA 0.541 45.655 45.100 0.023 0.000 0.682 103 G HN 0.530 nan 8.290 nan 0.000 0.522 104 L N -0.796 120.459 121.223 0.054 0.000 2.529 104 L HA 0.463 4.803 4.340 -0.000 0.000 0.223 104 L C 1.224 178.166 176.870 0.121 0.000 1.113 104 L CA 0.276 55.162 54.840 0.077 0.000 0.861 104 L CB 0.367 42.464 42.059 0.064 0.000 1.012 104 L HN 0.367 nan 8.230 nan 0.000 0.461 105 L N -0.321 120.976 121.223 0.124 0.000 2.325 105 L HA 0.293 4.633 4.340 -0.000 0.000 0.281 105 L C 0.893 177.854 176.870 0.151 0.000 1.004 105 L CA -0.450 54.507 54.840 0.195 0.000 0.823 105 L CB 1.683 43.857 42.059 0.192 0.000 1.236 105 L HN -0.096 nan 8.230 nan 0.000 0.415 106 R N 4.398 124.999 120.500 0.168 0.000 2.066 106 R HA 0.213 4.553 4.340 -0.000 0.000 0.224 106 R C -0.689 175.775 176.300 0.273 0.000 1.122 106 R CA 1.334 57.534 56.100 0.167 0.000 0.974 106 R CB 0.086 30.467 30.300 0.133 0.000 0.871 106 R HN 0.525 nan 8.270 nan 0.000 0.435 107 F N -1.038 118.961 119.950 0.082 0.000 2.654 107 F HA 0.458 4.985 4.527 0.000 0.000 0.308 107 F C -1.946 173.874 175.800 0.033 0.000 1.108 107 F CA -1.427 56.614 58.000 0.069 0.000 0.957 107 F CB 1.654 40.656 39.000 0.004 0.000 1.309 107 F HN -0.124 nan 8.300 nan 0.000 0.446 108 L N 5.220 126.143 121.223 -0.499 0.000 2.343 108 L HA 0.736 5.076 4.340 -0.000 0.000 0.278 108 L C -1.701 174.896 176.870 -0.455 0.000 0.996 108 L CA -0.655 53.900 54.840 -0.476 0.000 0.831 108 L CB 1.505 43.045 42.059 -0.865 0.000 1.232 108 L HN 0.331 nan 8.230 nan 0.000 0.413 109 V N 3.979 123.747 119.914 -0.244 0.000 2.350 109 V HA 0.603 4.723 4.120 -0.000 0.000 0.276 109 V C 0.228 176.250 176.094 -0.120 0.000 1.028 109 V CA -0.299 61.939 62.300 -0.103 0.000 0.860 109 V CB 1.080 32.894 31.823 -0.016 0.000 0.990 109 V HN 0.847 nan 8.190 nan 0.000 0.453 110 S N 2.915 118.547 115.700 -0.113 0.000 2.500 110 S HA 0.405 4.875 4.470 -0.000 0.000 0.301 110 S C 0.449 174.971 174.600 -0.130 0.000 1.092 110 S CA -0.545 57.615 58.200 -0.065 0.000 1.030 110 S CB 1.963 65.185 63.200 0.035 0.000 1.031 110 S HN 0.800 nan 8.310 nan 0.000 0.483 111 Q N 1.800 121.503 119.800 -0.160 0.000 2.392 111 Q HA 0.182 4.522 4.340 -0.000 0.000 0.203 111 Q C -0.364 175.568 176.000 -0.112 0.000 0.917 111 Q CA 0.149 55.721 55.803 -0.386 0.000 0.939 111 Q CB 0.199 28.777 28.738 -0.267 0.000 1.063 111 Q HN 0.513 nan 8.270 nan 0.000 0.516 112 N N 0.445 119.151 118.700 0.009 0.000 2.488 112 N HA -0.006 4.734 4.740 -0.000 0.000 0.274 112 N C 0.622 176.184 175.510 0.087 0.000 1.111 112 N CA 0.006 53.109 53.050 0.088 0.000 0.974 112 N CB 1.704 40.239 38.487 0.081 0.000 1.089 112 N HN -0.021 nan 8.380 nan 0.000 0.465 113 V N -1.128 118.851 119.914 0.108 0.000 3.649 113 V HA 0.030 4.150 4.120 -0.000 0.000 0.275 113 V C 0.980 177.085 176.094 0.019 0.000 1.281 113 V CA 0.428 62.762 62.300 0.056 0.000 1.143 113 V CB -0.498 31.337 31.823 0.020 0.000 0.892 113 V HN 0.511 nan 8.190 nan 0.000 0.441 114 D N 1.414 121.869 120.400 0.092 0.000 2.378 114 D HA 0.096 4.736 4.640 -0.000 0.000 0.222 114 D C 1.816 178.258 176.300 0.236 0.000 0.980 114 D CA 0.934 55.039 54.000 0.174 0.000 0.907 114 D CB -0.523 40.454 40.800 0.295 0.000 0.899 114 D HN 0.826 nan 8.370 nan 0.000 0.527 115 G N 0.016 108.912 108.800 0.160 0.000 2.196 115 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.268 115 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.268 115 G C 0.974 175.812 174.900 -0.104 0.000 0.975 115 G CA 0.631 45.791 45.100 0.100 0.000 0.648 115 G HN 0.456 nan 8.290 nan 0.000 0.538 116 L N -0.547 120.588 121.223 -0.147 0.000 2.156 116 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 116 L C 2.708 179.412 176.870 -0.277 0.000 1.095 116 L CA 1.192 55.814 54.840 -0.363 0.000 0.770 116 L CB -0.431 41.228 42.059 -0.666 0.000 0.914 116 L HN 0.288 nan 8.230 nan 0.000 0.439 117 H N -0.616 118.430 119.070 -0.039 0.000 2.321 117 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 117 H C 2.434 177.776 175.328 0.023 0.000 1.087 117 H CA 1.674 57.712 56.048 -0.016 0.000 1.319 117 H CB -0.358 29.318 29.762 -0.143 0.000 1.379 117 H HN 0.107 nan 8.280 nan 0.000 0.501 118 V N 1.214 121.205 119.914 0.128 0.000 2.255 118 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 118 V C 2.571 178.707 176.094 0.070 0.000 1.051 118 V CA 1.999 64.355 62.300 0.094 0.000 1.018 118 V CB -0.418 31.433 31.823 0.048 0.000 0.641 118 V HN 0.333 nan 8.190 nan 0.000 0.445 119 R N 0.742 121.237 120.500 -0.008 0.000 2.120 119 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 119 R C 2.492 178.970 176.300 0.295 0.000 1.123 119 R CA 1.481 57.615 56.100 0.057 0.000 0.975 119 R CB -0.523 29.719 30.300 -0.097 0.000 0.866 119 R HN 0.716 nan 8.270 nan 0.000 0.446 120 S N -0.678 115.093 115.700 0.118 0.000 2.469 120 S HA -0.031 4.439 4.470 -0.000 0.000 0.238 120 S C 1.518 176.305 174.600 0.311 0.000 0.998 120 S CA 0.903 59.202 58.200 0.165 0.000 0.957 120 S CB 0.093 63.318 63.200 0.041 0.000 0.764 120 S HN 0.535 nan 8.310 nan 0.000 0.514 121 G N -0.005 108.937 108.800 0.237 0.000 2.144 121 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 121 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 121 G C -0.154 174.819 174.900 0.120 0.000 0.988 121 G CA -0.138 45.057 45.100 0.157 0.000 0.659 121 G HN 0.572 nan 8.290 nan 0.000 0.522 122 F N 3.542 123.512 119.950 0.032 0.000 2.529 122 F HA 0.494 5.021 4.527 -0.000 0.000 0.365 122 F C -1.271 174.507 175.800 -0.038 0.000 1.102 122 F CA -1.539 56.451 58.000 -0.017 0.000 1.271 122 F CB 0.828 39.808 39.000 -0.033 0.000 1.120 122 F HN 0.009 nan 8.300 nan 0.000 0.579 123 P HA 0.108 nan 4.420 nan 0.000 0.276 123 P C -0.260 177.005 177.300 -0.059 0.000 1.243 123 P CA -0.037 62.918 63.100 -0.241 0.000 0.768 123 P CB 0.867 32.363 31.700 -0.340 0.000 0.856 124 R N 2.282 122.791 120.500 0.015 0.000 2.152 124 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 124 R C 1.311 177.630 176.300 0.033 0.000 1.117 124 R CA 1.652 57.783 56.100 0.051 0.000 0.981 124 R CB -0.356 29.968 30.300 0.039 0.000 0.870 124 R HN 0.585 nan 8.270 nan 0.000 0.451 125 D N 0.301 120.708 120.400 0.012 0.000 2.363 125 D HA -0.104 4.536 4.640 -0.000 0.000 0.226 125 D C 0.714 177.065 176.300 0.084 0.000 1.020 125 D CA 0.752 54.782 54.000 0.051 0.000 0.892 125 D CB 0.043 40.864 40.800 0.034 0.000 0.900 125 D HN 0.121 nan 8.370 nan 0.000 0.531 126 K N -0.452 119.931 120.400 -0.029 0.000 2.478 126 K HA 0.225 4.545 4.320 -0.000 0.000 0.205 126 K C -0.501 175.688 176.600 -0.685 0.000 1.033 126 K CA -0.503 55.681 56.287 -0.172 0.000 1.091 126 K CB 0.938 33.374 32.500 -0.106 0.000 0.844 126 K HN 0.026 nan 8.250 nan 0.000 0.507 127 L N 0.622 121.577 121.223 -0.447 0.000 2.381 127 L HA 0.570 4.910 4.340 -0.000 0.000 0.274 127 L C -1.474 175.247 176.870 -0.249 0.000 0.988 127 L CA -0.699 53.873 54.840 -0.446 0.000 0.824 127 L CB 1.650 43.649 42.059 -0.100 0.000 1.263 127 L HN 0.006 nan 8.230 nan 0.000 0.410 128 A N 4.252 126.968 122.820 -0.173 0.000 2.303 128 A HA 0.660 4.980 4.320 -0.000 0.000 0.320 128 A C -0.548 177.038 177.584 0.003 0.000 1.192 128 A CA -0.512 51.584 52.037 0.098 0.000 0.821 128 A CB 0.423 19.610 19.000 0.311 0.000 1.188 128 A HN 0.732 nan 8.150 nan 0.000 0.492 129 E N 3.738 123.950 120.200 0.020 0.000 2.079 129 E HA 0.205 4.555 4.350 -0.000 0.000 0.252 129 E C 0.363 176.968 176.600 0.008 0.000 0.992 129 E CA -0.277 56.127 56.400 0.007 0.000 0.829 129 E CB 0.726 30.447 29.700 0.035 0.000 1.158 129 E HN 0.718 nan 8.360 nan 0.000 0.435 130 L N 0.733 121.923 121.223 -0.055 0.000 2.127 130 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 130 L C 1.405 178.333 176.870 0.096 0.000 1.089 130 L CA 1.511 56.325 54.840 -0.044 0.000 0.757 130 L CB -0.343 41.605 42.059 -0.185 0.000 0.899 130 L HN 0.586 nan 8.230 nan 0.000 0.434 131 H N -1.551 117.523 119.070 0.006 0.000 2.784 131 H HA 0.372 4.928 4.556 -0.000 0.000 0.273 131 H C 0.790 176.112 175.328 -0.010 0.000 1.112 131 H CA -0.038 55.997 56.048 -0.021 0.000 1.162 131 H CB 0.796 30.525 29.762 -0.054 0.000 1.586 131 H HN 0.350 nan 8.280 nan 0.000 0.548 132 G N 1.260 110.125 108.800 0.108 0.000 2.462 132 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.685 132 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.685 132 G C -1.665 173.271 174.900 0.061 0.000 1.295 132 G CA -0.812 44.330 45.100 0.071 0.000 0.941 132 G HN 0.283 nan 8.290 nan 0.000 0.554 133 N N 0.002 118.735 118.700 0.055 0.000 2.397 133 N HA 0.387 5.127 4.740 -0.000 0.000 0.291 133 N C 1.502 177.038 175.510 0.042 0.000 1.065 133 N CA -0.896 52.200 53.050 0.076 0.000 0.884 133 N CB 1.381 39.936 38.487 0.112 0.000 1.551 133 N HN 0.389 nan 8.380 nan 0.000 0.487 134 M N 2.320 121.901 119.600 -0.033 0.000 2.260 134 M HA -0.064 4.416 4.480 -0.000 0.000 0.261 134 M C 0.552 176.679 176.300 -0.288 0.000 1.066 134 M CA 1.397 56.536 55.300 -0.268 0.000 1.082 134 M CB -0.732 31.484 32.600 -0.639 0.000 1.388 134 M HN 0.509 nan 8.290 nan 0.000 0.419 135 F N -1.144 118.777 119.950 -0.047 0.000 2.695 135 F HA 0.148 4.675 4.527 -0.000 0.000 0.303 135 F C 0.700 176.516 175.800 0.027 0.000 1.091 135 F CA -0.331 57.668 58.000 -0.002 0.000 1.300 135 F CB 0.288 39.299 39.000 0.019 0.000 1.071 135 F HN -0.321 nan 8.300 nan 0.000 0.578 136 V N 2.397 122.414 119.914 0.173 0.000 2.347 136 V HA 0.214 4.334 4.120 -0.000 0.000 0.280 136 V C -0.116 176.043 176.094 0.109 0.000 1.021 136 V CA -0.930 61.457 62.300 0.144 0.000 0.847 136 V CB 0.994 32.892 31.823 0.125 0.000 0.990 136 V HN 0.194 nan 8.190 nan 0.000 0.444 137 E N 3.916 124.197 120.200 0.136 0.000 2.212 137 E HA 0.742 5.092 4.350 -0.000 0.000 0.270 137 E C -0.815 175.897 176.600 0.186 0.000 0.956 137 E CA -0.888 55.581 56.400 0.115 0.000 0.825 137 E CB 2.771 32.507 29.700 0.060 0.000 1.167 137 E HN 0.636 nan 8.360 nan 0.000 0.400 138 E N 1.444 121.728 120.200 0.141 0.000 2.272 138 E HA 0.245 4.595 4.350 -0.000 0.000 0.269 138 E C -1.410 175.270 176.600 0.133 0.000 0.877 138 E CA -0.995 55.499 56.400 0.156 0.000 0.755 138 E CB 2.034 31.793 29.700 0.099 0.000 1.192 138 E HN 0.692 nan 8.360 nan 0.000 0.422 139 C N 3.895 123.296 119.300 0.168 0.000 2.632 139 C HA 0.425 4.885 4.460 -0.000 0.000 0.415 139 C C 1.657 176.693 174.990 0.076 0.000 1.332 139 C CA 0.366 59.456 59.018 0.120 0.000 1.874 139 C CB -0.633 27.201 27.740 0.155 0.000 2.596 139 C HN 0.846 nan 8.230 nan 0.000 0.590 140 A N 4.273 127.125 122.820 0.053 0.000 2.066 140 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 140 A C 2.139 179.745 177.584 0.038 0.000 1.157 140 A CA 1.986 54.047 52.037 0.041 0.000 0.670 140 A CB -0.472 18.546 19.000 0.031 0.000 0.804 140 A HN 1.108 nan 8.150 nan 0.000 0.453 141 K N -0.689 119.736 120.400 0.041 0.000 2.044 141 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 141 K C 1.912 178.534 176.600 0.037 0.000 1.045 141 K CA 1.554 57.863 56.287 0.035 0.000 0.951 141 K CB -1.532 30.989 32.500 0.035 0.000 0.738 141 K HN 1.151 nan 8.250 nan 0.000 0.443 142 C N -2.631 116.697 119.300 0.047 0.000 3.243 142 C HA 0.702 5.162 4.460 -0.000 0.000 0.286 142 C C 1.580 176.594 174.990 0.040 0.000 1.373 142 C CA 0.634 59.676 59.018 0.041 0.000 1.749 142 C CB -0.094 27.672 27.740 0.043 0.000 2.313 142 C HN 1.016 nan 8.230 nan 0.000 0.644 143 K N -0.292 120.138 120.400 0.050 0.000 3.274 143 K HA -0.232 4.088 4.320 -0.000 0.000 0.305 143 K C 0.144 176.768 176.600 0.041 0.000 1.225 143 K CA 1.855 58.171 56.287 0.047 0.000 0.904 143 K CB -3.263 29.258 32.500 0.035 0.000 1.227 143 K HN 0.810 nan 8.250 nan 0.000 0.453 144 T N 1.628 116.207 114.554 0.042 0.000 2.928 144 T HA 0.322 4.672 4.350 -0.000 0.000 0.305 144 T C 0.487 175.180 174.700 -0.010 0.000 1.035 144 T CA 0.138 62.225 62.100 -0.022 0.000 1.145 144 T CB 0.603 69.447 68.868 -0.039 0.000 0.963 144 T HN 0.590 nan 8.240 nan 0.000 0.545 145 Q N 1.403 121.134 119.800 -0.114 0.000 2.257 145 Q HA 0.478 4.818 4.340 -0.000 0.000 0.262 145 Q C -1.397 174.468 176.000 -0.224 0.000 0.997 145 Q CA -0.767 55.019 55.803 -0.027 0.000 0.873 145 Q CB 1.726 30.472 28.738 0.014 0.000 1.312 145 Q HN 0.624 nan 8.270 nan 0.000 0.450 146 Y N -0.167 120.157 120.300 0.040 0.000 2.326 146 Y HA 0.308 4.858 4.550 -0.000 0.000 0.329 146 Y C -0.552 175.385 175.900 0.060 0.000 0.973 146 Y CA -0.886 57.241 58.100 0.044 0.000 1.162 146 Y CB 1.502 39.985 38.460 0.038 0.000 1.147 146 Y HN 0.272 nan 8.280 nan 0.000 0.456 147 V N 5.621 125.631 119.914 0.159 0.000 2.368 147 V HA 0.425 4.545 4.120 -0.000 0.000 0.266 147 V C 0.082 176.277 176.094 0.168 0.000 1.045 147 V CA -0.793 61.595 62.300 0.147 0.000 0.899 147 V CB 0.165 32.039 31.823 0.085 0.000 1.006 147 V HN 0.592 nan 8.190 nan 0.000 0.470 148 R N 3.064 123.694 120.500 0.216 0.000 2.598 148 R HA 0.317 4.657 4.340 -0.000 0.000 0.279 148 R C 0.817 177.277 176.300 0.267 0.000 0.984 148 R CA -0.804 55.421 56.100 0.209 0.000 0.999 148 R CB 1.098 31.504 30.300 0.177 0.000 1.114 148 R HN 0.798 nan 8.270 nan 0.000 0.493 149 D N -0.895 119.627 120.400 0.203 0.000 2.312 149 D HA -0.082 4.558 4.640 -0.000 0.000 0.211 149 D C 0.210 176.718 176.300 0.347 0.000 0.964 149 D CA 0.592 54.718 54.000 0.209 0.000 0.877 149 D CB 0.052 40.924 40.800 0.119 0.000 0.924 149 D HN 0.509 nan 8.370 nan 0.000 0.515 150 T N -1.790 112.946 114.554 0.304 0.000 2.924 150 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 150 T C 0.318 174.997 174.700 -0.034 0.000 1.045 150 T CA -0.767 61.454 62.100 0.202 0.000 1.015 150 T CB 2.177 71.097 68.868 0.086 0.000 1.103 150 T HN 0.141 nan 8.240 nan 0.000 0.496 151 V N 0.513 120.203 119.914 -0.374 0.000 2.673 151 V HA 0.388 4.508 4.120 -0.000 0.000 0.303 151 V C 0.242 176.172 176.094 -0.273 0.000 1.046 151 V CA -0.697 61.233 62.300 -0.618 0.000 1.126 151 V CB 0.001 31.479 31.823 -0.574 0.000 0.934 151 V HN 0.753 nan 8.190 nan 0.000 0.487 152 V N 5.739 125.509 119.914 -0.240 0.000 2.470 152 V HA 0.344 4.464 4.120 -0.000 0.000 0.276 152 V C 1.675 177.698 176.094 -0.119 0.000 1.040 152 V CA 0.813 63.040 62.300 -0.121 0.000 1.008 152 V CB 0.657 32.436 31.823 -0.073 0.000 0.990 152 V HN 1.194 nan 8.190 nan 0.000 0.477 153 G N 3.897 112.648 108.800 -0.081 0.000 2.776 153 G HA2 0.030 3.990 3.960 -0.000 0.000 0.209 153 G HA3 0.030 3.990 3.960 -0.000 0.000 0.209 153 G C 0.657 175.528 174.900 -0.048 0.000 1.145 153 G CA 0.739 45.800 45.100 -0.065 0.000 0.791 153 G HN 0.736 nan 8.290 nan 0.000 0.530 154 T N -2.750 111.776 114.554 -0.045 0.000 2.942 154 T HA 0.779 5.129 4.350 -0.000 0.000 0.289 154 T C -0.520 174.164 174.700 -0.027 0.000 1.044 154 T CA -0.913 61.171 62.100 -0.026 0.000 1.023 154 T CB 2.495 71.354 68.868 -0.014 0.000 1.123 154 T HN -0.061 nan 8.240 nan 0.000 0.512 155 M N 0.620 120.217 119.600 -0.005 0.000 2.531 155 M HA 0.589 5.069 4.480 -0.000 0.000 0.286 155 M C 0.580 176.895 176.300 0.025 0.000 1.232 155 M CA -0.414 54.888 55.300 0.005 0.000 0.877 155 M CB 2.529 35.138 32.600 0.015 0.000 1.726 155 M HN 1.247 nan 8.290 nan 0.000 0.463 156 G N 1.621 110.438 108.800 0.028 0.000 2.140 156 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.211 156 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.211 156 G C 0.070 174.989 174.900 0.032 0.000 1.013 156 G CA -0.110 45.013 45.100 0.040 0.000 0.705 156 G HN 0.928 nan 8.290 nan 0.000 0.508 157 L N -2.296 118.941 121.223 0.024 0.000 3.548 157 L HA -0.184 4.156 4.340 -0.000 0.000 0.443 157 L C 0.678 177.561 176.870 0.022 0.000 1.286 157 L CA 1.552 56.406 54.840 0.024 0.000 0.863 157 L CB -1.790 40.286 42.059 0.028 0.000 1.734 157 L HN 0.558 nan 8.230 nan 0.000 0.873 158 K N 0.235 120.645 120.400 0.017 0.000 2.238 158 K HA 0.845 5.165 4.320 -0.000 0.000 0.239 158 K C 0.476 177.081 176.600 0.007 0.000 0.987 158 K CA -0.243 56.052 56.287 0.014 0.000 0.857 158 K CB 1.530 34.038 32.500 0.014 0.000 1.154 158 K HN 0.204 nan 8.250 nan 0.000 0.439 159 A N 0.712 123.534 122.820 0.004 0.000 2.477 159 A HA 0.068 4.388 4.320 -0.000 0.000 0.246 159 A C 1.051 178.630 177.584 -0.009 0.000 1.078 159 A CA 0.167 52.203 52.037 -0.002 0.000 0.770 159 A CB -0.158 18.840 19.000 -0.003 0.000 1.011 159 A HN 0.870 nan 8.150 nan 0.000 0.494 160 T N -0.579 113.965 114.554 -0.017 0.000 3.057 160 T HA 0.417 4.767 4.350 -0.000 0.000 0.254 160 T C 1.389 176.072 174.700 -0.028 0.000 1.094 160 T CA 1.155 63.240 62.100 -0.025 0.000 1.088 160 T CB 0.124 68.972 68.868 -0.034 0.000 0.934 160 T HN 2.322 nan 8.240 nan 0.000 0.497 161 G N 1.541 110.324 108.800 -0.028 0.000 2.313 161 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 161 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 161 G C 0.280 175.155 174.900 -0.041 0.000 1.023 161 G CA -0.303 44.780 45.100 -0.029 0.000 0.626 161 G HN 0.669 nan 8.290 nan 0.000 0.503 162 R N 0.223 120.687 120.500 -0.060 0.000 2.582 162 R HA 0.702 5.042 4.340 -0.000 0.000 0.271 162 R C 0.125 176.366 176.300 -0.098 0.000 1.078 162 R CA -0.147 55.900 56.100 -0.089 0.000 1.127 162 R CB 0.653 30.876 30.300 -0.129 0.000 1.038 162 R HN 0.296 nan 8.270 nan 0.000 0.500 163 L N 0.527 121.686 121.223 -0.105 0.000 2.333 163 L HA 0.379 4.719 4.340 -0.000 0.000 0.269 163 L C -0.043 176.755 176.870 -0.121 0.000 1.010 163 L CA -1.121 53.669 54.840 -0.082 0.000 0.818 163 L CB 1.879 43.913 42.059 -0.042 0.000 1.306 163 L HN 0.668 nan 8.230 nan 0.000 0.430 164 C N 1.753 121.019 119.300 -0.056 0.000 2.596 164 C HA 0.258 4.718 4.460 -0.000 0.000 0.414 164 C C 1.640 176.661 174.990 0.053 0.000 1.396 164 C CA 0.701 59.732 59.018 0.022 0.000 1.698 164 C CB -0.426 27.379 27.740 0.108 0.000 2.572 164 C HN 1.024 nan 8.230 nan 0.000 0.604 165 T N 4.686 119.321 114.554 0.135 0.000 3.044 165 T HA 0.243 4.593 4.350 -0.000 0.000 0.255 165 T C 0.732 175.514 174.700 0.137 0.000 1.073 165 T CA 1.067 63.242 62.100 0.124 0.000 1.125 165 T CB -0.240 68.719 68.868 0.152 0.000 0.908 165 T HN 1.106 nan 8.240 nan 0.000 0.480 166 V N 0.085 120.105 119.914 0.176 0.000 2.924 166 V HA 0.730 4.850 4.120 -0.000 0.000 0.305 166 V C 0.689 176.822 176.094 0.065 0.000 1.073 166 V CA -1.680 60.679 62.300 0.098 0.000 1.098 166 V CB 0.110 31.971 31.823 0.063 0.000 1.000 166 V HN 0.546 nan 8.190 nan 0.000 0.484 167 A N 2.942 125.788 122.820 0.043 0.000 2.540 167 A HA 0.560 4.880 4.320 -0.000 0.000 0.239 167 A C 0.662 178.264 177.584 0.029 0.000 1.061 167 A CA 0.423 52.479 52.037 0.032 0.000 0.758 167 A CB -0.561 18.453 19.000 0.023 0.000 0.991 167 A HN 1.796 nan 8.150 nan 0.000 0.502 174 A N 0.134 122.968 122.820 0.023 0.000 2.448 174 A HA 0.433 4.753 4.320 -0.000 0.000 0.239 174 A C 1.864 179.467 177.584 0.032 0.000 1.080 174 A CA 0.405 52.461 52.037 0.031 0.000 0.779 174 A CB -0.034 18.985 19.000 0.032 0.000 1.026 174 A HN 2.098 nan 8.150 nan 0.000 0.499 175 C N 0.977 120.302 119.300 0.042 0.000 2.446 175 C HA 0.183 4.643 4.460 -0.000 0.000 0.277 175 C C 2.592 177.603 174.990 0.034 0.000 1.275 175 C CA 2.631 61.675 59.018 0.042 0.000 1.727 175 C CB -1.546 26.230 27.740 0.059 0.000 2.010 175 C HN 2.014 nan 8.230 nan 0.000 0.486 176 R N -1.070 119.449 120.500 0.032 0.000 4.016 176 R HA -0.136 4.204 4.340 -0.000 0.000 0.385 176 R C 0.824 177.133 176.300 0.015 0.000 1.158 176 R CA 2.295 58.405 56.100 0.017 0.000 1.117 176 R CB -3.164 27.143 30.300 0.012 0.000 1.635 176 R HN 1.644 nan 8.270 nan 0.000 0.560 177 G N -0.445 108.371 108.800 0.027 0.000 2.630 177 G HA2 0.340 4.300 3.960 -0.000 0.000 0.236 177 G HA3 0.340 4.300 3.960 -0.000 0.000 0.236 177 G C 0.016 174.925 174.900 0.014 0.000 1.248 177 G CA 0.211 45.326 45.100 0.026 0.000 0.844 177 G HN 0.781 nan 8.290 nan 0.000 0.588 178 E N 0.277 120.485 120.200 0.012 0.000 2.257 178 E HA 0.151 4.501 4.350 -0.000 0.000 0.278 178 E C 0.148 176.750 176.600 0.003 0.000 1.049 178 E CA -0.269 56.131 56.400 0.001 0.000 0.876 178 E CB 0.324 30.027 29.700 0.005 0.000 1.035 178 E HN 0.252 nan 8.360 nan 0.000 0.419 179 L N 5.307 126.517 121.223 -0.021 0.000 2.349 179 L HA 0.425 4.765 4.340 -0.000 0.000 0.275 179 L C 0.506 177.373 176.870 -0.006 0.000 1.115 179 L CA -0.211 54.617 54.840 -0.020 0.000 0.820 179 L CB 0.752 42.755 42.059 -0.094 0.000 1.135 179 L HN 0.476 nan 8.230 nan 0.000 0.445 180 R N 0.636 121.145 120.500 0.016 0.000 2.725 180 R HA 0.301 4.641 4.340 -0.000 0.000 0.277 180 R C -1.168 175.146 176.300 0.024 0.000 0.987 180 R CA -1.041 55.069 56.100 0.016 0.000 0.901 180 R CB 2.118 32.432 30.300 0.023 0.000 1.207 180 R HN 0.753 nan 8.270 nan 0.000 0.463 181 D N -0.423 119.985 120.400 0.012 0.000 2.354 181 D HA -0.044 4.596 4.640 -0.000 0.000 0.238 181 D C 0.770 177.085 176.300 0.024 0.000 1.250 181 D CA -0.101 53.905 54.000 0.010 0.000 0.911 181 D CB 0.632 41.426 40.800 -0.010 0.000 1.163 181 D HN 0.594 nan 8.370 nan 0.000 0.456 182 T N -2.571 111.998 114.554 0.025 0.000 3.085 182 T HA 0.192 4.542 4.350 -0.000 0.000 0.264 182 T C 0.662 175.380 174.700 0.030 0.000 1.019 182 T CA -0.563 61.559 62.100 0.036 0.000 0.910 182 T CB -0.028 68.871 68.868 0.052 0.000 1.059 182 T HN 0.305 nan 8.240 nan 0.000 0.542 183 I N 3.726 124.303 120.570 0.013 0.000 2.389 183 I HA 0.219 4.389 4.170 -0.000 0.000 0.295 183 I C 0.725 176.846 176.117 0.007 0.000 1.117 183 I CA -1.195 60.109 61.300 0.007 0.000 1.317 183 I CB -0.610 37.382 38.000 -0.014 0.000 1.431 183 I HN 0.324 nan 8.210 nan 0.000 0.521 184 L N 5.349 126.573 121.223 0.003 0.000 2.543 184 L HA -0.024 4.316 4.340 -0.000 0.000 0.285 184 L C 0.854 177.694 176.870 -0.050 0.000 1.236 184 L CA 0.590 55.417 54.840 -0.023 0.000 0.871 184 L CB 0.153 42.181 42.059 -0.052 0.000 1.121 184 L HN 0.531 nan 8.230 nan 0.000 0.501 185 D N 1.084 121.476 120.400 -0.014 0.000 2.478 185 D HA 0.088 4.728 4.640 -0.000 0.000 0.263 185 D C 0.586 176.884 176.300 -0.003 0.000 1.153 185 D CA -0.384 53.633 54.000 0.028 0.000 1.038 185 D CB 0.896 41.761 40.800 0.108 0.000 1.120 185 D HN 0.335 nan 8.370 nan 0.000 0.564 186 W N 0.189 121.484 121.300 -0.009 0.000 2.338 186 W HA -0.108 4.552 4.660 -0.001 0.000 0.304 186 W C 2.385 178.885 176.519 -0.031 0.000 1.212 186 W CA 1.958 59.285 57.345 -0.031 0.000 1.264 186 W CB -0.514 28.926 29.460 -0.033 0.000 1.142 186 W HN 0.610 nan 8.180 nan 0.000 0.512 187 E N 0.163 120.487 120.200 0.207 0.000 2.502 187 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 187 E C 0.140 176.780 176.600 0.067 0.000 1.062 187 E CA 0.715 57.185 56.400 0.117 0.000 0.867 187 E CB -0.534 29.221 29.700 0.092 0.000 0.888 187 E HN 0.099 nan 8.360 nan 0.000 0.510 188 D N 0.881 121.310 120.400 0.049 0.000 2.256 188 D HA 0.266 4.906 4.640 -0.000 0.000 0.250 188 D C 0.268 176.577 176.300 0.014 0.000 1.093 188 D CA 0.064 54.081 54.000 0.027 0.000 0.882 188 D CB 1.699 42.511 40.800 0.020 0.000 1.185 188 D HN 0.356 nan 8.370 nan 0.000 0.437 189 S N 1.223 116.936 115.700 0.022 0.000 2.617 189 S HA 0.341 4.810 4.470 -0.000 0.000 0.269 189 S C 0.204 174.823 174.600 0.031 0.000 1.292 189 S CA -0.907 57.307 58.200 0.024 0.000 1.010 189 S CB 0.821 64.036 63.200 0.025 0.000 0.944 189 S HN 0.212 nan 8.310 nan 0.000 0.536 190 L N 2.581 123.829 121.223 0.042 0.000 2.439 190 L HA 0.335 4.675 4.340 -0.000 0.000 0.269 190 L C -1.777 175.125 176.870 0.053 0.000 1.179 190 L CA -1.459 53.418 54.840 0.063 0.000 0.828 190 L CB -0.779 41.328 42.059 0.080 0.000 1.106 190 L HN 0.564 nan 8.230 nan 0.000 0.467 191 P HA -0.017 nan 4.420 nan 0.000 0.262 191 P C -0.058 177.269 177.300 0.044 0.000 1.182 191 P CA -0.050 63.080 63.100 0.050 0.000 0.761 191 P CB 0.637 32.371 31.700 0.056 0.000 0.795 192 D N 2.834 123.255 120.400 0.036 0.000 2.106 192 D HA -0.203 4.437 4.640 -0.000 0.000 0.191 192 D C 1.838 178.156 176.300 0.029 0.000 0.997 192 D CA 1.384 55.401 54.000 0.028 0.000 0.834 192 D CB -0.084 40.730 40.800 0.023 0.000 0.956 192 D HN 0.499 nan 8.370 nan 0.000 0.448 193 R N 1.147 121.668 120.500 0.035 0.000 2.070 193 R HA -0.167 4.173 4.340 -0.000 0.000 0.233 193 R C 1.503 177.835 176.300 0.053 0.000 1.137 193 R CA 1.965 58.088 56.100 0.039 0.000 0.945 193 R CB -0.299 30.028 30.300 0.045 0.000 0.845 193 R HN 0.064 nan 8.270 nan 0.000 0.430 194 D N 0.814 121.256 120.400 0.069 0.000 2.084 194 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 194 D C 1.826 178.174 176.300 0.080 0.000 0.990 194 D CA 1.233 55.292 54.000 0.098 0.000 0.826 194 D CB -0.224 40.629 40.800 0.088 0.000 0.971 194 D HN 0.128 nan 8.370 nan 0.000 0.453 195 L N 0.721 121.977 121.223 0.055 0.000 2.042 195 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 195 L C 2.027 178.901 176.870 0.007 0.000 1.076 195 L CA 1.688 56.551 54.840 0.039 0.000 0.749 195 L CB -0.958 41.124 42.059 0.038 0.000 0.893 195 L HN 0.042 nan 8.230 nan 0.000 0.432 196 A N -0.582 122.237 122.820 -0.002 0.000 1.858 196 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 196 A C 2.270 179.806 177.584 -0.080 0.000 1.190 196 A CA 1.991 54.010 52.037 -0.030 0.000 0.617 196 A CB -0.943 18.046 19.000 -0.019 0.000 0.827 196 A HN 0.481 nan 8.150 nan 0.000 0.443 197 L N -0.877 120.292 121.223 -0.091 0.000 2.131 197 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 197 L C 3.016 179.620 176.870 -0.444 0.000 1.092 197 L CA 1.035 55.728 54.840 -0.246 0.000 0.759 197 L CB -0.480 41.495 42.059 -0.140 0.000 0.903 197 L HN 0.468 nan 8.230 nan 0.000 0.435 198 A N -0.428 122.281 122.820 -0.185 0.000 1.930 198 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 198 A C 1.908 179.440 177.584 -0.087 0.000 1.176 198 A CA 1.691 53.667 52.037 -0.102 0.000 0.632 198 A CB -0.475 18.580 19.000 0.092 0.000 0.819 198 A HN 0.395 nan 8.150 nan 0.000 0.445 199 D N -0.547 119.813 120.400 -0.067 0.000 2.078 199 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 199 D C 2.020 178.269 176.300 -0.086 0.000 0.990 199 D CA 1.506 55.476 54.000 -0.050 0.000 0.827 199 D CB -0.112 40.666 40.800 -0.036 0.000 0.975 199 D HN 0.454 nan 8.370 nan 0.000 0.451 200 E N 0.085 120.209 120.200 -0.126 0.000 2.070 200 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 200 E C 1.996 178.497 176.600 -0.165 0.000 1.004 200 E CA 1.366 57.683 56.400 -0.138 0.000 0.805 200 E CB -0.292 29.315 29.700 -0.154 0.000 0.744 200 E HN 0.330 nan 8.360 nan 0.000 0.451 201 A N 0.469 123.122 122.820 -0.278 0.000 1.933 201 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 201 A C 2.438 179.966 177.584 -0.093 0.000 1.175 201 A CA 1.929 53.812 52.037 -0.257 0.000 0.628 201 A CB -0.468 18.222 19.000 -0.516 0.000 0.814 201 A HN 0.315 nan 8.150 nan 0.000 0.444 202 S N -0.542 115.129 115.700 -0.048 0.000 2.387 202 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 202 S C 2.024 176.621 174.600 -0.005 0.000 1.026 202 S CA 1.124 59.345 58.200 0.035 0.000 0.972 202 S CB -0.265 62.995 63.200 0.099 0.000 0.814 202 S HN 0.603 nan 8.310 nan 0.000 0.477 203 R N 1.713 122.194 120.500 -0.033 0.000 2.096 203 R HA 0.074 4.414 4.340 -0.000 0.000 0.235 203 R C 1.793 178.072 176.300 -0.035 0.000 1.127 203 R CA 1.215 57.293 56.100 -0.038 0.000 0.968 203 R CB -0.260 30.014 30.300 -0.044 0.000 0.861 203 R HN 0.420 nan 8.270 nan 0.000 0.440 204 N N 0.327 119.003 118.700 -0.040 0.000 2.463 204 N HA 0.026 4.766 4.740 -0.000 0.000 0.181 204 N C 0.050 175.547 175.510 -0.021 0.000 1.078 204 N CA 0.133 53.163 53.050 -0.033 0.000 0.902 204 N CB 0.339 38.801 38.487 -0.041 0.000 0.970 204 N HN 0.117 nan 8.380 nan 0.000 0.451 205 A N 1.682 124.493 122.820 -0.015 0.000 2.425 205 A HA 0.071 4.391 4.320 -0.000 0.000 0.249 205 A C 0.707 178.283 177.584 -0.014 0.000 1.084 205 A CA -0.275 51.758 52.037 -0.007 0.000 0.781 205 A CB 0.347 19.352 19.000 0.008 0.000 1.019 205 A HN 0.222 nan 8.150 nan 0.000 0.490 206 D N 0.347 120.738 120.400 -0.016 0.000 2.360 206 D HA 0.188 4.828 4.640 -0.000 0.000 0.210 206 D C -0.117 176.162 176.300 -0.034 0.000 1.047 206 D CA 0.161 54.148 54.000 -0.021 0.000 0.854 206 D CB 0.054 40.845 40.800 -0.015 0.000 0.936 206 D HN 0.235 nan 8.370 nan 0.000 0.514 207 L N 0.050 121.246 121.223 -0.045 0.000 2.516 207 L HA 0.514 4.854 4.340 -0.000 0.000 0.267 207 L C -1.532 175.280 176.870 -0.096 0.000 0.957 207 L CA -0.363 54.429 54.840 -0.080 0.000 0.860 207 L CB 2.420 44.415 42.059 -0.106 0.000 1.265 207 L HN -0.222 nan 8.230 nan 0.000 0.403 208 S N 5.196 120.846 115.700 -0.084 0.000 2.473 208 S HA 0.768 5.238 4.470 -0.000 0.000 0.307 208 S C -0.684 173.842 174.600 -0.123 0.000 1.094 208 S CA -0.338 57.844 58.200 -0.031 0.000 1.070 208 S CB 1.070 64.305 63.200 0.057 0.000 1.019 208 S HN 0.480 nan 8.310 nan 0.000 0.480 209 I N 3.075 123.522 120.570 -0.204 0.000 2.418 209 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 209 I C 0.301 176.400 176.117 -0.030 0.000 1.008 209 I CA -0.468 60.675 61.300 -0.262 0.000 1.104 209 I CB 2.121 39.719 38.000 -0.669 0.000 1.264 209 I HN 0.567 nan 8.210 nan 0.000 0.438 210 T N 5.490 120.048 114.554 0.006 0.000 2.837 210 T HA 0.752 5.102 4.350 -0.000 0.000 0.285 210 T C -0.605 174.134 174.700 0.064 0.000 0.984 210 T CA -0.628 61.513 62.100 0.068 0.000 1.049 210 T CB 1.060 69.936 68.868 0.013 0.000 0.947 210 T HN 0.383 nan 8.240 nan 0.000 0.472 211 L N 2.994 124.273 121.223 0.094 0.000 2.404 211 L HA 0.597 4.937 4.340 -0.000 0.000 0.272 211 L C 1.075 177.969 176.870 0.040 0.000 0.980 211 L CA -0.886 53.995 54.840 0.067 0.000 0.836 211 L CB 1.633 43.747 42.059 0.091 0.000 1.238 211 L HN 1.141 nan 8.230 nan 0.000 0.408 212 G N 1.523 110.334 108.800 0.019 0.000 2.305 212 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.287 212 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.287 212 G C 0.098 175.018 174.900 0.033 0.000 1.036 212 G CA 0.883 45.993 45.100 0.017 0.000 0.887 212 G HN 0.647 nan 8.290 nan 0.000 0.505 213 T N -1.561 113.013 114.554 0.034 0.000 2.886 213 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 213 T C 1.388 176.104 174.700 0.027 0.000 1.012 213 T CA 0.643 62.769 62.100 0.042 0.000 0.982 213 T CB 1.335 70.233 68.868 0.051 0.000 1.018 213 T HN 0.943 nan 8.240 nan 0.000 0.451 214 S N 3.763 119.481 115.700 0.031 0.000 2.603 214 S HA 0.133 4.603 4.470 -0.000 0.000 0.220 214 S C 1.226 175.809 174.600 -0.027 0.000 0.967 214 S CA 0.022 58.228 58.200 0.010 0.000 0.920 214 S CB -0.980 62.239 63.200 0.031 0.000 0.773 214 S HN 0.921 nan 8.310 nan 0.000 0.529 215 L N 0.007 121.221 121.223 -0.015 0.000 3.737 215 L HA -0.269 4.071 4.340 -0.000 0.000 0.418 215 L C 1.252 178.059 176.870 -0.104 0.000 1.216 215 L CA 0.736 55.553 54.840 -0.040 0.000 0.915 215 L CB -2.207 39.832 42.059 -0.033 0.000 1.834 215 L HN 0.439 nan 8.230 nan 0.000 0.943 216 Q N -0.343 119.431 119.800 -0.044 0.000 2.408 216 Q HA 0.211 4.551 4.340 -0.000 0.000 0.205 216 Q C 0.595 176.592 176.000 -0.005 0.000 0.919 216 Q CA 0.212 55.992 55.803 -0.039 0.000 0.932 216 Q CB 0.839 29.579 28.738 0.004 0.000 1.058 216 Q HN 0.444 nan 8.270 nan 0.000 0.517 217 I N 2.364 122.944 120.570 0.016 0.000 2.359 217 I HA 0.225 4.395 4.170 -0.000 0.000 0.294 217 I C 0.232 176.378 176.117 0.049 0.000 0.987 217 I CA -0.485 60.828 61.300 0.021 0.000 1.225 217 I CB 1.208 39.217 38.000 0.014 0.000 1.366 217 I HN 0.128 nan 8.210 nan 0.000 0.466 218 R N 7.246 127.770 120.500 0.040 0.000 2.540 218 R HA 0.627 4.967 4.340 -0.000 0.000 0.287 218 R C -2.096 174.234 176.300 0.049 0.000 0.980 218 R CA -1.227 54.905 56.100 0.053 0.000 0.966 218 R CB 0.903 31.231 30.300 0.046 0.000 1.106 218 R HN 0.284 nan 8.270 nan 0.000 0.480 219 P HA 0.051 nan 4.420 nan 0.000 0.236 219 P C 0.435 177.777 177.300 0.069 0.000 1.177 219 P CA 0.358 63.491 63.100 0.055 0.000 0.773 219 P CB 0.316 32.042 31.700 0.043 0.000 0.878 220 S N 0.923 116.684 115.700 0.101 0.000 2.368 220 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 220 S C 2.215 176.861 174.600 0.077 0.000 1.044 220 S CA 1.804 60.063 58.200 0.100 0.000 1.062 220 S CB -1.458 61.836 63.200 0.156 0.000 0.931 220 S HN 0.405 nan 8.310 nan 0.000 0.440 221 G N 1.379 110.230 108.800 0.084 0.000 2.679 221 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.212 221 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.212 221 G C 1.167 176.161 174.900 0.158 0.000 1.137 221 G CA 0.209 45.362 45.100 0.089 0.000 0.787 221 G HN 0.380 nan 8.290 nan 0.000 0.534 222 N N 0.167 118.930 118.700 0.106 0.000 2.415 222 N HA 0.079 4.819 4.740 -0.000 0.000 0.176 222 N C 2.156 177.610 175.510 -0.094 0.000 1.042 222 N CA 0.092 53.148 53.050 0.010 0.000 0.902 222 N CB 0.055 38.549 38.487 0.011 0.000 0.986 222 N HN 0.272 nan 8.380 nan 0.000 0.447 223 L N 1.028 122.219 121.223 -0.053 0.000 2.079 223 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 223 L C -0.677 176.101 176.870 -0.154 0.000 1.081 223 L CA 1.326 56.139 54.840 -0.046 0.000 0.752 223 L CB -1.493 40.617 42.059 0.086 0.000 0.896 223 L HN 0.063 nan 8.230 nan 0.000 0.433 224 P HA -0.147 nan 4.420 nan 0.000 0.222 224 P C 1.756 178.905 177.300 -0.252 0.000 1.147 224 P CA 1.185 64.015 63.100 -0.451 0.000 0.790 224 P CB 0.031 31.414 31.700 -0.528 0.000 0.780 225 L N -1.320 119.736 121.223 -0.277 0.000 2.156 225 L HA -0.069 4.270 4.340 -0.000 0.000 0.208 225 L C 2.413 179.169 176.870 -0.189 0.000 1.095 225 L CA 1.189 55.853 54.840 -0.293 0.000 0.770 225 L CB -1.319 40.467 42.059 -0.454 0.000 0.914 225 L HN -0.039 nan 8.230 nan 0.000 0.439 226 A N 0.290 123.026 122.820 -0.141 0.000 1.986 226 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 226 A C 2.371 179.914 177.584 -0.070 0.000 1.171 226 A CA 2.453 54.437 52.037 -0.089 0.000 0.640 226 A CB -0.807 18.159 19.000 -0.057 0.000 0.811 226 A HN 0.415 nan 8.150 nan 0.000 0.451 227 T N -0.640 113.874 114.554 -0.067 0.000 2.732 227 T HA -0.081 4.269 4.350 -0.000 0.000 0.261 227 T C 2.035 176.700 174.700 -0.058 0.000 1.040 227 T CA 1.583 63.654 62.100 -0.048 0.000 1.145 227 T CB -0.179 68.670 68.868 -0.032 0.000 0.866 227 T HN 0.430 nan 8.240 nan 0.000 0.427 228 K N 1.390 121.743 120.400 -0.079 0.000 2.001 228 K HA -0.086 4.234 4.320 -0.000 0.000 0.214 228 K C 2.373 178.936 176.600 -0.061 0.000 1.050 228 K CA 1.452 57.698 56.287 -0.069 0.000 0.934 228 K CB -0.387 32.058 32.500 -0.092 0.000 0.718 228 K HN -0.043 nan 8.250 nan 0.000 0.443 229 R N 0.340 120.791 120.500 -0.082 0.000 2.159 229 R HA -0.122 4.218 4.340 -0.000 0.000 0.249 229 R C 2.182 178.455 176.300 -0.046 0.000 1.136 229 R CA 2.022 58.081 56.100 -0.068 0.000 0.951 229 R CB -0.372 29.881 30.300 -0.079 0.000 0.876 229 R HN 0.215 nan 8.270 nan 0.000 0.440 230 R N -2.222 118.252 120.500 -0.044 0.000 2.193 230 R HA 0.165 4.505 4.340 -0.000 0.000 0.213 230 R C 1.396 177.680 176.300 -0.027 0.000 1.055 230 R CA 1.266 57.346 56.100 -0.033 0.000 0.995 230 R CB 0.159 30.440 30.300 -0.033 0.000 0.893 230 R HN 0.559 nan 8.270 nan 0.000 0.459 231 G N -0.939 107.845 108.800 -0.028 0.000 3.509 231 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 231 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 231 G C 0.510 175.397 174.900 -0.023 0.000 0.951 231 G CA -0.224 44.863 45.100 -0.022 0.000 0.844 231 G HN 0.546 nan 8.290 nan 0.000 0.568 232 G N 0.071 108.854 108.800 -0.028 0.000 2.611 232 G HA2 0.515 4.475 3.960 -0.000 0.000 0.273 232 G HA3 0.515 4.475 3.960 -0.000 0.000 0.273 232 G C -0.118 174.763 174.900 -0.033 0.000 1.305 232 G CA -0.436 44.647 45.100 -0.029 0.000 1.010 232 G HN 0.278 nan 8.290 nan 0.000 0.509 233 R N -1.060 119.417 120.500 -0.038 0.000 2.536 233 R HA 0.456 4.796 4.340 -0.000 0.000 0.279 233 R C -1.084 175.182 176.300 -0.056 0.000 1.001 233 R CA -0.825 55.249 56.100 -0.043 0.000 1.027 233 R CB 1.556 31.828 30.300 -0.046 0.000 1.096 233 R HN 0.288 nan 8.270 nan 0.000 0.502 234 L N 1.918 123.110 121.223 -0.052 0.000 2.333 234 L HA 0.428 4.768 4.340 -0.000 0.000 0.280 234 L C -1.116 175.716 176.870 -0.064 0.000 1.004 234 L CA -0.652 54.150 54.840 -0.063 0.000 0.820 234 L CB 2.004 44.033 42.059 -0.051 0.000 1.247 234 L HN 0.265 nan 8.230 nan 0.000 0.416 235 V N 6.487 126.350 119.914 -0.086 0.000 2.555 235 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 235 V C -0.215 175.831 176.094 -0.079 0.000 1.038 235 V CA -0.453 61.795 62.300 -0.086 0.000 0.887 235 V CB 1.910 33.668 31.823 -0.107 0.000 0.991 235 V HN 0.606 nan 8.190 nan 0.000 0.434 236 I N 4.653 125.177 120.570 -0.077 0.000 2.447 236 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 236 I C -0.921 175.131 176.117 -0.109 0.000 1.023 236 I CA -0.728 60.530 61.300 -0.070 0.000 1.083 236 I CB 2.164 40.135 38.000 -0.048 0.000 1.245 236 I HN 0.271 nan 8.210 nan 0.000 0.434 237 V N 5.634 125.504 119.914 -0.074 0.000 2.350 237 V HA 0.538 4.658 4.120 -0.000 0.000 0.285 237 V C -0.570 175.484 176.094 -0.067 0.000 1.014 237 V CA -0.500 61.749 62.300 -0.086 0.000 0.831 237 V CB 1.346 33.151 31.823 -0.030 0.000 1.000 237 V HN 0.774 nan 8.190 nan 0.000 0.433 238 N N 2.642 121.283 118.700 -0.099 0.000 2.636 238 N HA 0.468 5.208 4.740 -0.000 0.000 0.261 238 N C 0.228 175.704 175.510 -0.058 0.000 1.195 238 N CA -0.708 52.307 53.050 -0.058 0.000 0.902 238 N CB 1.968 40.442 38.487 -0.022 0.000 1.627 238 N HN 0.359 nan 8.380 nan 0.000 0.491 239 L N 0.483 121.626 121.223 -0.134 0.000 2.109 239 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 239 L C 0.710 177.450 176.870 -0.216 0.000 1.086 239 L CA 1.013 55.684 54.840 -0.281 0.000 0.760 239 L CB -0.128 41.692 42.059 -0.399 0.000 0.910 239 L HN 0.503 nan 8.230 nan 0.000 0.437 240 Q N -0.358 119.374 119.800 -0.113 0.000 2.212 240 Q HA 0.286 4.626 4.340 -0.000 0.000 0.238 240 Q C -2.203 173.786 176.000 -0.018 0.000 0.955 240 Q CA -2.134 53.618 55.803 -0.085 0.000 0.906 240 Q CB 0.815 29.522 28.738 -0.051 0.000 1.215 240 Q HN -0.078 nan 8.270 nan 0.000 0.478 241 P HA -0.036 nan 4.420 nan 0.000 0.270 241 P C -0.778 176.529 177.300 0.010 0.000 1.223 241 P CA 0.051 63.154 63.100 0.006 0.000 0.785 241 P CB 0.512 32.196 31.700 -0.026 0.000 0.923 242 T N -2.449 112.116 114.554 0.018 0.000 2.924 242 T HA 0.354 4.704 4.350 -0.000 0.000 0.291 242 T C 1.046 175.718 174.700 -0.047 0.000 1.045 242 T CA -0.878 61.213 62.100 -0.014 0.000 1.015 242 T CB 1.516 70.380 68.868 -0.007 0.000 1.103 242 T HN 0.284 nan 8.240 nan 0.000 0.496 243 K N -0.200 120.118 120.400 -0.136 0.000 2.127 243 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 243 K C 0.985 177.484 176.600 -0.170 0.000 1.047 243 K CA 1.712 57.859 56.287 -0.233 0.000 0.927 243 K CB -0.187 32.046 32.500 -0.444 0.000 0.716 243 K HN 0.679 nan 8.250 nan 0.000 0.450 244 H N 0.027 119.140 119.070 0.070 0.000 2.505 244 H HA 0.097 4.653 4.556 -0.000 0.000 0.286 244 H C 0.478 175.879 175.328 0.120 0.000 1.072 244 H CA -0.030 56.105 56.048 0.145 0.000 1.141 244 H CB 0.490 30.300 29.762 0.080 0.000 1.550 244 H HN 0.277 nan 8.280 nan 0.000 0.547 245 D N 1.341 121.822 120.400 0.134 0.000 2.172 245 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 245 D C 2.296 178.619 176.300 0.039 0.000 0.999 245 D CA 1.107 55.154 54.000 0.078 0.000 0.856 245 D CB 0.076 40.912 40.800 0.060 0.000 0.934 245 D HN 0.584 nan 8.370 nan 0.000 0.453 246 R N -0.056 120.432 120.500 -0.020 0.000 2.148 246 R HA -0.075 4.265 4.340 -0.000 0.000 0.227 246 R C 1.397 177.581 176.300 -0.194 0.000 1.103 246 R CA 1.193 57.208 56.100 -0.141 0.000 0.983 246 R CB -0.738 29.427 30.300 -0.225 0.000 0.874 246 R HN 0.319 nan 8.270 nan 0.000 0.451 247 H N 0.665 119.747 119.070 0.021 0.000 2.548 247 H HA 0.315 4.871 4.556 0.000 0.000 0.268 247 H C 0.621 175.935 175.328 -0.022 0.000 0.975 247 H CA 0.298 56.339 56.048 -0.010 0.000 1.195 247 H CB 0.323 30.062 29.762 -0.039 0.000 1.397 247 H HN 0.374 nan 8.280 nan 0.000 0.572 248 A N 0.578 123.443 122.820 0.076 0.000 2.371 248 A HA 0.033 4.353 4.320 -0.000 0.000 0.257 248 A C 0.700 178.287 177.584 0.004 0.000 1.089 248 A CA -0.315 51.738 52.037 0.026 0.000 0.794 248 A CB 0.453 19.456 19.000 0.006 0.000 1.029 248 A HN 0.376 nan 8.150 nan 0.000 0.488 249 D N -0.413 119.980 120.400 -0.011 0.000 2.333 249 D HA 0.124 4.764 4.640 -0.000 0.000 0.208 249 D C -0.422 175.866 176.300 -0.020 0.000 0.984 249 D CA 0.919 54.910 54.000 -0.015 0.000 0.873 249 D CB 0.327 41.115 40.800 -0.021 0.000 0.935 249 D HN 0.278 nan 8.370 nan 0.000 0.521 250 L N 0.436 121.640 121.223 -0.031 0.000 2.588 250 L HA 0.313 4.653 4.340 -0.000 0.000 0.263 250 L C -1.647 175.180 176.870 -0.072 0.000 0.935 250 L CA -0.468 54.348 54.840 -0.041 0.000 0.891 250 L CB 2.008 44.041 42.059 -0.043 0.000 1.318 250 L HN -0.327 nan 8.230 nan 0.000 0.409 251 R N 5.900 126.340 120.500 -0.100 0.000 2.393 251 R HA 0.723 5.063 4.340 -0.000 0.000 0.315 251 R C -1.111 174.968 176.300 -0.367 0.000 0.952 251 R CA -0.533 55.428 56.100 -0.232 0.000 0.842 251 R CB 1.700 31.876 30.300 -0.206 0.000 1.163 251 R HN 0.556 nan 8.270 nan 0.000 0.450 252 I N 3.373 123.712 120.570 -0.386 0.000 2.355 252 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 252 I C -0.431 175.454 176.117 -0.386 0.000 0.999 252 I CA -0.804 60.324 61.300 -0.288 0.000 1.163 252 I CB 1.293 39.227 38.000 -0.109 0.000 1.316 252 I HN 0.546 nan 8.210 nan 0.000 0.454 253 H N 4.957 123.992 119.070 -0.058 0.000 2.724 253 H HA 0.695 5.251 4.556 -0.000 0.000 0.278 253 H C 0.397 175.647 175.328 -0.130 0.000 1.159 253 H CA -0.306 55.662 56.048 -0.133 0.000 1.254 253 H CB 1.044 30.712 29.762 -0.158 0.000 1.412 253 H HN 0.837 nan 8.280 nan 0.000 0.488 254 G N 0.987 109.736 108.800 -0.084 0.000 2.488 254 G HA2 0.157 4.117 3.960 -0.000 0.000 0.301 254 G HA3 0.157 4.117 3.960 -0.000 0.000 0.301 254 G C -1.811 173.000 174.900 -0.148 0.000 1.339 254 G CA -1.025 44.032 45.100 -0.071 0.000 0.803 254 G HN 0.274 nan 8.290 nan 0.000 0.482 255 Y N 1.169 121.528 120.300 0.098 0.000 2.465 255 Y HA 0.246 4.796 4.550 0.000 0.000 0.331 255 Y C 2.170 178.089 175.900 0.031 0.000 1.102 255 Y CA 0.365 58.502 58.100 0.062 0.000 1.358 255 Y CB 1.282 39.785 38.460 0.072 0.000 1.213 255 Y HN 0.481 nan 8.280 nan 0.000 0.525 256 V N -0.479 119.514 119.914 0.132 0.000 2.317 256 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 256 V C 1.462 177.598 176.094 0.069 0.000 1.065 256 V CA 2.314 64.657 62.300 0.071 0.000 1.049 256 V CB -0.223 31.618 31.823 0.030 0.000 0.651 256 V HN 0.687 nan 8.190 nan 0.000 0.450 257 D N 0.168 120.619 120.400 0.084 0.000 2.123 257 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 257 D C 2.228 178.556 176.300 0.047 0.000 0.992 257 D CA 1.921 55.947 54.000 0.044 0.000 0.833 257 D CB -0.279 40.536 40.800 0.025 0.000 0.954 257 D HN 0.771 nan 8.370 nan 0.000 0.455 258 E N 0.310 120.563 120.200 0.088 0.000 2.072 258 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 258 E C 2.098 178.736 176.600 0.063 0.000 0.985 258 E CA 0.604 57.052 56.400 0.079 0.000 0.801 258 E CB 0.192 29.970 29.700 0.130 0.000 0.750 258 E HN 0.007 nan 8.360 nan 0.000 0.452 259 V N 1.287 121.246 119.914 0.073 0.000 2.255 259 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 259 V C 2.526 178.638 176.094 0.029 0.000 1.051 259 V CA 1.735 64.067 62.300 0.054 0.000 1.018 259 V CB -0.421 31.432 31.823 0.051 0.000 0.641 259 V HN 0.415 nan 8.190 nan 0.000 0.445 260 M N -0.481 119.131 119.600 0.021 0.000 2.175 260 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 260 M C 2.276 178.563 176.300 -0.021 0.000 1.063 260 M CA 1.828 57.126 55.300 -0.003 0.000 1.119 260 M CB -1.721 30.866 32.600 -0.022 0.000 1.377 260 M HN 0.407 nan 8.290 nan 0.000 0.415 261 T N 0.691 115.235 114.554 -0.016 0.000 2.746 261 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 261 T C 2.274 176.937 174.700 -0.061 0.000 1.039 261 T CA 2.392 64.476 62.100 -0.027 0.000 1.142 261 T CB -0.444 68.416 68.868 -0.013 0.000 0.866 261 T HN 0.590 nan 8.240 nan 0.000 0.444 262 R N 0.723 121.177 120.500 -0.077 0.000 2.090 262 R HA 0.230 4.570 4.340 -0.000 0.000 0.228 262 R C 2.262 178.374 176.300 -0.314 0.000 1.110 262 R CA 1.374 57.359 56.100 -0.191 0.000 0.973 262 R CB -1.467 28.762 30.300 -0.118 0.000 0.869 262 R HN 0.397 nan 8.270 nan 0.000 0.440 263 L N 0.320 121.473 121.223 -0.117 0.000 2.012 263 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 263 L C 2.321 179.149 176.870 -0.069 0.000 1.073 263 L CA 2.183 56.992 54.840 -0.051 0.000 0.748 263 L CB -0.374 41.681 42.059 -0.007 0.000 0.891 263 L HN 0.328 nan 8.230 nan 0.000 0.431 264 M N -0.455 119.108 119.600 -0.060 0.000 2.159 264 M HA -0.230 4.250 4.480 -0.000 0.000 0.263 264 M C 2.320 178.618 176.300 -0.005 0.000 1.063 264 M CA 1.753 57.035 55.300 -0.030 0.000 1.110 264 M CB -1.233 31.354 32.600 -0.022 0.000 1.374 264 M HN 0.359 nan 8.290 nan 0.000 0.411 265 K N -0.425 119.945 120.400 -0.049 0.000 2.097 265 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 265 K C 1.774 178.433 176.600 0.099 0.000 1.049 265 K CA 1.499 57.778 56.287 -0.014 0.000 0.933 265 K CB -0.111 32.344 32.500 -0.075 0.000 0.717 265 K HN 0.469 nan 8.250 nan 0.000 0.442 266 H N -0.162 118.994 119.070 0.143 0.000 2.389 266 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 266 H C 1.749 177.240 175.328 0.270 0.000 1.081 266 H CA 1.307 57.501 56.048 0.244 0.000 1.345 266 H CB 0.100 29.969 29.762 0.179 0.000 1.393 266 H HN 0.117 nan 8.280 nan 0.000 0.520 267 L N -0.403 120.936 121.223 0.194 0.000 2.552 267 L HA 0.093 4.433 4.340 -0.000 0.000 0.227 267 L C 1.526 178.557 176.870 0.268 0.000 1.146 267 L CA 0.461 55.422 54.840 0.202 0.000 0.858 267 L CB 0.042 42.087 42.059 -0.023 0.000 0.969 267 L HN 0.490 nan 8.230 nan 0.000 0.451 268 G N 0.762 109.692 108.800 0.218 0.000 2.160 268 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 268 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 268 G C 0.008 174.974 174.900 0.111 0.000 1.008 268 G CA -0.055 45.146 45.100 0.167 0.000 0.724 268 G HN 0.248 nan 8.290 nan 0.000 0.514 269 L N 0.048 121.323 121.223 0.086 0.000 2.325 269 L HA 0.568 4.908 4.340 -0.000 0.000 0.278 269 L C 0.533 177.426 176.870 0.039 0.000 1.023 269 L CA -0.994 53.879 54.840 0.056 0.000 0.811 269 L CB 1.360 43.444 42.059 0.042 0.000 1.249 269 L HN 0.087 nan 8.230 nan 0.000 0.431 270 E N 2.453 122.673 120.200 0.034 0.000 2.277 270 E HA 0.388 4.738 4.350 -0.000 0.000 0.274 270 E C -0.698 175.915 176.600 0.022 0.000 1.022 270 E CA -0.666 55.749 56.400 0.026 0.000 0.853 270 E CB 2.353 32.069 29.700 0.027 0.000 1.086 270 E HN 0.409 nan 8.360 nan 0.000 0.397 271 I N 4.738 125.320 120.570 0.019 0.000 2.379 271 I HA 0.100 4.270 4.170 -0.000 0.000 0.290 271 I C -1.686 174.452 176.117 0.035 0.000 1.063 271 I CA -1.651 59.663 61.300 0.022 0.000 1.351 271 I CB 0.384 38.394 38.000 0.016 0.000 1.410 271 I HN 0.166 nan 8.210 nan 0.000 0.505 272 P HA 0.180 nan 4.420 nan 0.000 0.275 272 P C -0.528 176.820 177.300 0.080 0.000 1.228 272 P CA -0.460 62.672 63.100 0.054 0.000 0.786 272 P CB 0.893 32.626 31.700 0.055 0.000 0.927 273 A N 2.515 125.381 122.820 0.076 0.000 2.498 273 A HA 0.130 4.450 4.320 -0.000 0.000 0.239 273 A C -0.570 177.117 177.584 0.171 0.000 1.068 273 A CA -0.272 51.826 52.037 0.103 0.000 0.766 273 A CB -0.282 18.754 19.000 0.060 0.000 1.003 273 A HN 0.697 nan 8.150 nan 0.000 0.497 274 W N 1.918 123.215 121.300 -0.006 0.000 2.361 274 W HA 0.492 5.152 4.660 0.000 0.000 0.309 274 W C -0.267 176.243 176.519 -0.015 0.000 1.122 274 W CA -0.454 56.884 57.345 -0.012 0.000 1.208 274 W CB 1.367 30.816 29.460 -0.018 0.000 1.246 274 W HN 0.675 nan 8.180 nan 0.000 0.490 275 D N 4.076 124.205 120.400 -0.452 0.000 2.643 275 D HA 0.360 5.000 4.640 -0.000 0.000 0.244 275 D C 0.418 176.233 176.300 -0.810 0.000 1.257 275 D CA 0.818 54.532 54.000 -0.477 0.000 0.831 275 D CB -0.304 40.343 40.800 -0.253 0.000 1.043 275 D HN 0.650 nan 8.370 nan 0.000 0.488 276 G N 0.635 108.389 108.800 -1.742 0.000 2.555 276 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 276 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 276 G C -2.874 171.302 174.900 -1.207 0.000 1.275 276 G CA -1.146 43.024 45.100 -1.549 0.000 0.871 276 G HN 0.058 nan 8.290 nan 0.000 0.603 277 P HA 0.483 nan 4.420 nan 0.000 0.271 277 P C -0.357 176.911 177.300 -0.055 0.000 1.216 277 P CA 0.028 63.157 63.100 0.048 0.000 0.771 277 P CB 0.663 32.405 31.700 0.070 0.000 0.864 278 R N 2.041 122.557 120.500 0.027 0.000 2.584 278 R HA 0.467 4.807 4.340 -0.000 0.000 0.276 278 R C -1.543 174.778 176.300 0.036 0.000 1.046 278 R CA -0.886 55.212 56.100 -0.003 0.000 0.906 278 R CB 1.659 31.942 30.300 -0.027 0.000 1.215 278 R HN 0.159 nan 8.270 nan 0.000 0.449 279 V N 3.859 123.782 119.914 0.016 0.000 2.384 279 V HA 0.408 4.528 4.120 -0.000 0.000 0.287 279 V C -0.432 175.668 176.094 0.010 0.000 1.020 279 V CA -0.861 61.453 62.300 0.022 0.000 0.850 279 V CB 1.619 33.452 31.823 0.016 0.000 0.987 279 V HN 0.503 nan 8.190 nan 0.000 0.436 280 L N 4.359 125.589 121.223 0.012 0.000 2.298 280 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 280 L C 1.089 177.950 176.870 -0.016 0.000 1.013 280 L CA 0.407 55.240 54.840 -0.012 0.000 0.824 280 L CB 1.456 43.496 42.059 -0.032 0.000 1.221 280 L HN 0.535 nan 8.230 nan 0.000 0.418 281 E N 3.955 124.143 120.200 -0.019 0.000 2.112 281 E HA 0.073 4.423 4.350 -0.000 0.000 0.190 281 E C -0.027 176.557 176.600 -0.027 0.000 0.979 281 E CA 0.933 57.323 56.400 -0.016 0.000 0.814 281 E CB 0.191 29.881 29.700 -0.017 0.000 0.762 281 E HN 0.538 nan 8.360 nan 0.000 0.460 282 R N -0.077 120.398 120.500 -0.040 0.000 2.532 282 R HA 0.525 4.865 4.340 -0.000 0.000 0.297 282 R C -0.676 175.580 176.300 -0.073 0.000 0.984 282 R CA -0.506 55.566 56.100 -0.046 0.000 0.884 282 R CB 2.179 32.461 30.300 -0.030 0.000 1.182 282 R HN -0.033 nan 8.270 nan 0.000 0.442 283 A N 4.203 126.966 122.820 -0.095 0.000 2.561 283 A HA 0.168 4.488 4.320 -0.000 0.000 0.234 283 A C 0.171 177.709 177.584 -0.077 0.000 1.055 283 A CA 0.234 52.199 52.037 -0.119 0.000 0.756 283 A CB 0.241 19.166 19.000 -0.125 0.000 0.986 283 A HN 0.610 nan 8.150 nan 0.000 0.505 284 L N 1.977 123.153 121.223 -0.079 0.000 2.365 284 L HA 0.417 4.757 4.340 -0.000 0.000 0.267 284 L C -1.887 174.956 176.870 -0.044 0.000 1.033 284 L CA -2.144 52.665 54.840 -0.052 0.000 0.802 284 L CB 0.578 42.608 42.059 -0.047 0.000 1.267 284 L HN 0.471 nan 8.230 nan 0.000 0.457 285 P HA 0.075 nan 4.420 nan 0.000 0.267 285 P C -2.456 174.831 177.300 -0.021 0.000 1.200 285 P CA -0.656 62.432 63.100 -0.020 0.000 0.772 285 P CB -0.381 31.311 31.700 -0.013 0.000 0.855 286 P HA 0.028 nan 4.420 nan 0.000 0.265 286 P C -0.217 177.080 177.300 -0.005 0.000 1.193 286 P CA 0.307 63.401 63.100 -0.011 0.000 0.765 286 P CB 0.477 32.178 31.700 0.002 0.000 0.823 287 L N 4.612 125.831 121.223 -0.006 0.000 2.464 287 L HA 0.210 4.550 4.340 -0.000 0.000 0.264 287 L C -1.705 175.172 176.870 0.011 0.000 1.199 287 L CA -1.911 52.929 54.840 0.001 0.000 0.818 287 L CB -0.684 41.374 42.059 -0.001 0.000 1.102 287 L HN 0.247 nan 8.230 nan 0.000 0.473 288 P HA 0.099 nan 4.420 nan 0.000 0.266 288 P C -1.256 176.064 177.300 0.032 0.000 1.195 288 P CA 0.003 63.116 63.100 0.022 0.000 0.768 288 P CB 0.439 32.150 31.700 0.019 0.000 0.838 289 R N 2.298 122.824 120.500 0.043 0.000 2.808 289 R HA 0.729 5.069 4.340 -0.000 0.000 0.272 289 R C -2.685 173.657 176.300 0.071 0.000 0.995 289 R CA -2.128 54.009 56.100 0.062 0.000 0.917 289 R CB -0.160 30.185 30.300 0.075 0.000 1.217 289 R HN 0.177 nan 8.270 nan 0.000 0.471 290 P HA 0.146 nan 4.420 nan 0.000 0.269 290 P C -2.246 175.096 177.300 0.071 0.000 1.215 290 P CA -0.832 62.318 63.100 0.084 0.000 0.780 290 P CB -0.238 31.531 31.700 0.115 0.000 0.898 291 P HA 0.036 nan 4.420 nan 0.000 0.268 291 P C -0.356 176.903 177.300 -0.068 0.000 1.208 291 P CA 0.120 63.215 63.100 -0.009 0.000 0.777 291 P CB 0.189 31.875 31.700 -0.023 0.000 0.875 292 T N 3.073 117.548 114.554 -0.132 0.000 2.897 292 T HA 0.362 4.712 4.350 -0.000 0.000 0.294 292 T C -1.852 172.578 174.700 -0.450 0.000 1.004 292 T CA -0.636 61.248 62.100 -0.360 0.000 1.106 292 T CB -0.290 68.440 68.868 -0.229 0.000 0.949 292 T HN 0.390 nan 8.240 nan 0.000 0.520 293 P HA 0.347 nan 4.420 nan 0.000 0.276 293 P C -0.619 176.476 177.300 -0.341 0.000 1.252 293 P CA -0.749 62.039 63.100 -0.520 0.000 0.802 293 P CB 0.521 31.807 31.700 -0.690 0.000 1.035 294 K N 0.572 120.855 120.400 -0.194 0.000 2.310 294 K HA 0.496 4.816 4.320 -0.000 0.000 0.290 294 K C 0.132 176.679 176.600 -0.089 0.000 1.077 294 K CA -0.107 56.111 56.287 -0.116 0.000 0.922 294 K CB -0.571 31.887 32.500 -0.069 0.000 1.057 294 K HN 0.353 nan 8.250 nan 0.000 0.479 295 L N 0.000 121.176 121.223 -0.079 0.000 2.949 295 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 295 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 295 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502