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 1hdg_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVAINGFGR IGRLVYRYER KNPDIEVVAI NDLTXDTKTL AHLLKYDSVH DATA SEQUENCE KKFPGKVEYT ENSLIVDGKE IKVFAEPDPS KLPWKDLGVD FVIESTGVFR DATA SEQUENCE NREKAELHLQ AGAKKVIITA PKGEDITVVI GCNEDQLKPE HTIISCASCT DATA SEQUENCE TNSIAPIVKV LHEKFGIVSG MLTTVHSYTN DQRVLDLPXH KDLRRARAAA DATA SEQUENCE VNIIPTTTGA AKAVALVVPE VKGKLDGMAI RVPTPDGSIT DLTVLVEKET DATA SEQUENCE TVEEVNAVMK EATEGRLKGI IGYNDEPIVS SDIIGTTFSG IFDATITNVI DATA SEQUENCE GGKLVKVASW YDNEYGYSNR VVDTLELLLK M 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.497 177.584 -0.144 0.000 1.274 1 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 2 R N 1.689 122.059 120.500 -0.217 0.000 2.265 2 R HA 0.600 4.940 4.340 -0.000 0.000 0.319 2 R C -0.683 175.485 176.300 -0.220 0.000 1.006 2 R CA -0.467 55.538 56.100 -0.159 0.000 0.880 2 R CB 1.525 31.743 30.300 -0.137 0.000 1.077 2 R HN 0.411 nan 8.270 nan 0.000 0.454 3 V N 1.525 121.365 119.914 -0.123 0.000 2.667 3 V HA 0.718 4.838 4.120 -0.000 0.000 0.308 3 V C -0.069 175.937 176.094 -0.146 0.000 1.048 3 V CA -0.866 61.372 62.300 -0.103 0.000 0.928 3 V CB 1.876 33.717 31.823 0.030 0.000 1.004 3 V HN 0.927 nan 8.190 nan 0.000 0.444 4 A N 4.322 126.995 122.820 -0.244 0.000 2.414 4 A HA 0.894 5.214 4.320 -0.000 0.000 0.306 4 A C -1.039 176.470 177.584 -0.125 0.000 1.054 4 A CA -0.552 51.308 52.037 -0.295 0.000 0.724 4 A CB 1.154 19.632 19.000 -0.870 0.000 1.267 4 A HN 0.722 nan 8.150 nan 0.000 0.418 5 I N 2.016 122.601 120.570 0.026 0.000 2.362 5 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 5 I C -0.412 175.830 176.117 0.208 0.000 0.994 5 I CA -0.600 60.779 61.300 0.132 0.000 1.158 5 I CB 1.812 39.958 38.000 0.244 0.000 1.315 5 I HN 0.654 nan 8.210 nan 0.000 0.451 6 N N 4.676 123.510 118.700 0.222 0.000 2.469 6 N HA 0.576 5.316 4.740 -0.000 0.000 0.253 6 N C -0.209 175.478 175.510 0.296 0.000 0.970 6 N CA 0.128 53.370 53.050 0.320 0.000 0.940 6 N CB 1.288 40.015 38.487 0.399 0.000 1.128 6 N HN 0.841 nan 8.380 nan 0.000 0.503 7 G N 3.005 111.981 108.800 0.293 0.000 2.780 7 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.364 7 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.364 7 G C -0.599 174.475 174.900 0.290 0.000 1.045 7 G CA -0.767 44.485 45.100 0.253 0.000 1.202 7 G HN 0.499 nan 8.290 nan 0.000 0.534 8 F N 3.151 123.155 119.950 0.090 0.000 2.833 8 F HA 0.493 5.020 4.527 -0.000 0.000 0.327 8 F C 1.278 177.113 175.800 0.057 0.000 1.184 8 F CA -0.059 57.977 58.000 0.060 0.000 1.328 8 F CB -0.174 38.839 39.000 0.022 0.000 1.440 8 F HN 0.557 nan 8.300 nan 0.000 0.569 9 G N 0.796 109.621 108.800 0.042 0.000 2.714 9 G HA2 0.116 4.076 3.960 -0.000 0.000 0.197 9 G HA3 0.116 4.076 3.960 -0.000 0.000 0.197 9 G C 1.166 176.028 174.900 -0.062 0.000 1.449 9 G CA -0.353 44.747 45.100 0.001 0.000 1.065 9 G HN 0.113 nan 8.290 nan 0.000 0.575 10 R N -0.673 119.829 120.500 0.003 0.000 2.083 10 R HA -0.063 4.276 4.340 -0.000 0.000 0.237 10 R C 2.367 178.682 176.300 0.025 0.000 1.137 10 R CA 0.903 57.018 56.100 0.025 0.000 0.951 10 R CB -0.920 29.426 30.300 0.077 0.000 0.851 10 R HN 0.377 nan 8.270 nan 0.000 0.434 11 I N -0.193 120.409 120.570 0.053 0.000 2.333 11 I HA -0.044 4.126 4.170 -0.000 0.000 0.246 11 I C 2.414 178.565 176.117 0.056 0.000 1.106 11 I CA 1.289 62.642 61.300 0.089 0.000 1.411 11 I CB -1.782 36.309 38.000 0.151 0.000 1.082 11 I HN 0.190 nan 8.210 nan 0.000 0.420 12 G N 0.517 109.341 108.800 0.040 0.000 2.440 12 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 12 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 12 G C 1.986 176.827 174.900 -0.098 0.000 1.154 12 G CA 0.599 45.740 45.100 0.069 0.000 0.767 12 G HN 0.255 nan 8.290 nan 0.000 0.552 13 R N -0.982 119.249 120.500 -0.447 0.000 2.075 13 R HA 0.074 4.414 4.340 -0.000 0.000 0.232 13 R C 2.453 178.665 176.300 -0.148 0.000 1.126 13 R CA 0.667 56.354 56.100 -0.689 0.000 0.963 13 R CB -0.315 29.567 30.300 -0.697 0.000 0.858 13 R HN 0.243 nan 8.270 nan 0.000 0.435 14 L N -0.104 121.085 121.223 -0.056 0.000 2.141 14 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 14 L C 2.124 179.010 176.870 0.026 0.000 1.094 14 L CA 1.313 56.164 54.840 0.019 0.000 0.763 14 L CB -0.632 41.430 42.059 0.005 0.000 0.908 14 L HN 0.032 nan 8.230 nan 0.000 0.437 15 V N -1.414 118.523 119.914 0.040 0.000 2.343 15 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 15 V C 2.283 178.445 176.094 0.112 0.000 1.051 15 V CA 1.618 63.946 62.300 0.048 0.000 1.036 15 V CB -0.658 31.213 31.823 0.080 0.000 0.654 15 V HN 0.462 nan 8.190 nan 0.000 0.451 16 Y N 1.631 121.995 120.300 0.106 0.000 2.145 16 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 16 Y C 1.959 177.997 175.900 0.231 0.000 1.145 16 Y CA 1.465 59.679 58.100 0.189 0.000 1.148 16 Y CB -0.248 38.391 38.460 0.298 0.000 0.981 16 Y HN 0.100 nan 8.280 nan 0.000 0.507 17 R N 0.690 121.270 120.500 0.133 0.000 3.416 17 R HA -0.143 4.197 4.340 -0.000 0.000 0.188 17 R C -0.003 176.379 176.300 0.137 0.000 1.727 17 R CA 0.964 57.201 56.100 0.227 0.000 1.165 17 R CB -1.427 29.057 30.300 0.307 0.000 1.277 17 R HN 0.683 nan 8.270 nan 0.000 0.679 18 Y N -0.282 119.854 120.300 -0.273 0.000 3.021 18 Y HA -0.482 4.068 4.550 -0.000 0.000 0.469 18 Y C 0.351 176.184 175.900 -0.111 0.000 1.266 18 Y CA 2.453 60.427 58.100 -0.210 0.000 2.486 18 Y CB -1.093 37.227 38.460 -0.233 0.000 0.892 18 Y HN 0.614 nan 8.280 nan 0.000 0.506 19 E N 0.593 120.797 120.200 0.005 0.000 2.107 19 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 19 E C 1.915 178.442 176.600 -0.122 0.000 0.982 19 E CA 1.081 57.442 56.400 -0.065 0.000 0.809 19 E CB -0.210 29.520 29.700 0.050 0.000 0.756 19 E HN 0.591 nan 8.360 nan 0.000 0.459 20 R N 0.772 121.214 120.500 -0.097 0.000 2.115 20 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 20 R C 0.507 176.742 176.300 -0.109 0.000 1.100 20 R CA 0.539 56.585 56.100 -0.090 0.000 0.980 20 R CB -0.086 30.172 30.300 -0.070 0.000 0.875 20 R HN 0.012 nan 8.270 nan 0.000 0.445 21 K N 1.046 121.358 120.400 -0.146 0.000 3.096 21 K HA -0.153 4.167 4.320 -0.000 0.000 0.266 21 K C -0.520 176.030 176.600 -0.084 0.000 1.043 21 K CA 0.256 56.457 56.287 -0.142 0.000 0.758 21 K CB -1.386 31.019 32.500 -0.159 0.000 1.260 21 K HN 0.232 nan 8.250 nan 0.000 0.481 22 N N 1.186 119.849 118.700 -0.062 0.000 2.452 22 N HA 0.062 4.802 4.740 -0.000 0.000 0.266 22 N C -1.611 173.883 175.510 -0.026 0.000 1.175 22 N CA -1.666 51.361 53.050 -0.038 0.000 0.945 22 N CB 1.156 39.627 38.487 -0.026 0.000 1.063 22 N HN -0.102 nan 8.380 nan 0.000 0.472 23 P HA -0.051 nan 4.420 nan 0.000 0.218 23 P C 0.065 177.363 177.300 -0.004 0.000 1.148 23 P CA 1.092 64.183 63.100 -0.015 0.000 0.822 23 P CB 0.320 32.011 31.700 -0.015 0.000 0.784 24 D N -1.040 119.361 120.400 0.002 0.000 2.328 24 D HA 0.093 4.733 4.640 -0.000 0.000 0.226 24 D C 0.545 176.859 176.300 0.024 0.000 1.066 24 D CA 0.483 54.491 54.000 0.012 0.000 0.861 24 D CB 0.338 41.150 40.800 0.020 0.000 0.912 24 D HN 0.276 nan 8.370 nan 0.000 0.521 25 I N 1.469 122.052 120.570 0.022 0.000 2.411 25 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 25 I C -0.350 175.786 176.117 0.032 0.000 1.012 25 I CA -0.400 60.922 61.300 0.037 0.000 1.119 25 I CB 1.533 39.559 38.000 0.044 0.000 1.261 25 I HN -0.368 nan 8.210 nan 0.000 0.448 26 E N 5.796 126.011 120.200 0.025 0.000 2.155 26 E HA 0.361 4.711 4.350 -0.000 0.000 0.264 26 E C -1.005 175.623 176.600 0.046 0.000 0.886 26 E CA -0.689 55.733 56.400 0.037 0.000 0.752 26 E CB 2.783 32.493 29.700 0.016 0.000 1.133 26 E HN 0.233 nan 8.360 nan 0.000 0.414 27 V N 4.411 124.386 119.914 0.103 0.000 2.389 27 V HA 0.004 4.124 4.120 -0.000 0.000 0.264 27 V C 1.114 177.255 176.094 0.079 0.000 1.049 27 V CA -0.064 62.304 62.300 0.115 0.000 0.932 27 V CB 0.758 32.737 31.823 0.259 0.000 1.011 27 V HN 0.671 nan 8.190 nan 0.000 0.475 28 V N 2.027 121.958 119.914 0.028 0.000 3.565 28 V HA 0.690 4.810 4.120 -0.000 0.000 0.260 28 V C 0.701 176.835 176.094 0.067 0.000 1.231 28 V CA 0.732 63.054 62.300 0.038 0.000 1.100 28 V CB -0.012 31.825 31.823 0.024 0.000 0.807 28 V HN 0.805 nan 8.190 nan 0.000 0.454 29 A N -0.184 122.675 122.820 0.064 0.000 2.587 29 A HA 0.883 5.203 4.320 -0.000 0.000 0.293 29 A C -1.286 176.359 177.584 0.102 0.000 1.087 29 A CA -0.606 51.534 52.037 0.172 0.000 0.692 29 A CB 1.936 21.210 19.000 0.457 0.000 1.291 29 A HN 0.254 nan 8.150 nan 0.000 0.407 30 I N 1.227 121.864 120.570 0.112 0.000 2.607 30 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 30 I C -0.914 175.300 176.117 0.162 0.000 1.129 30 I CA -0.529 60.764 61.300 -0.013 0.000 1.042 30 I CB 2.532 40.257 38.000 -0.458 0.000 1.242 30 I HN 0.723 nan 8.210 nan 0.000 0.421 31 N N 4.648 123.495 118.700 0.245 0.000 2.284 31 N HA 0.516 5.256 4.740 -0.000 0.000 0.300 31 N C -1.528 174.110 175.510 0.213 0.000 1.047 31 N CA -0.254 52.966 53.050 0.283 0.000 0.821 31 N CB 2.244 40.940 38.487 0.349 0.000 1.337 31 N HN 0.687 nan 8.380 nan 0.000 0.482 32 D N 1.643 122.146 120.400 0.172 0.000 3.455 32 D HA 0.331 4.971 4.640 -0.000 0.000 0.320 32 D C -0.844 175.531 176.300 0.125 0.000 1.401 32 D CA -0.254 53.841 54.000 0.158 0.000 0.982 32 D CB 0.718 41.608 40.800 0.150 0.000 1.397 32 D HN 0.429 nan 8.370 nan 0.000 0.607 33 L N 1.040 122.323 121.223 0.100 0.000 3.255 33 L HA 0.318 4.658 4.340 -0.000 0.000 0.293 33 L C 0.220 177.122 176.870 0.053 0.000 1.302 33 L CA 0.057 54.941 54.840 0.074 0.000 0.977 33 L CB 1.302 43.401 42.059 0.067 0.000 1.390 33 L HN 0.178 nan 8.230 nan 0.000 0.588 37 T N -2.154 112.333 114.554 -0.112 0.000 2.833 37 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 37 T C 1.504 175.966 174.700 -0.397 0.000 1.054 37 T CA 1.558 63.564 62.100 -0.157 0.000 1.135 37 T CB -0.178 68.670 68.868 -0.033 0.000 0.869 37 T HN 0.512 nan 8.240 nan 0.000 0.466 38 K N 0.958 121.018 120.400 -0.567 0.000 2.026 38 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 38 K C 2.393 178.736 176.600 -0.428 0.000 1.048 38 K CA 1.826 57.542 56.287 -0.952 0.000 0.929 38 K CB -0.600 31.571 32.500 -0.548 0.000 0.713 38 K HN 0.373 nan 8.250 nan 0.000 0.439 39 T N 2.092 116.525 114.554 -0.203 0.000 2.746 39 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 39 T C 1.823 176.532 174.700 0.015 0.000 1.039 39 T CA 1.269 63.341 62.100 -0.047 0.000 1.142 39 T CB -0.099 68.758 68.868 -0.019 0.000 0.866 39 T HN 0.174 nan 8.240 nan 0.000 0.444 40 L N 0.622 121.835 121.223 -0.017 0.000 2.141 40 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 40 L C 3.038 179.936 176.870 0.047 0.000 1.094 40 L CA 0.967 55.848 54.840 0.068 0.000 0.763 40 L CB -0.710 41.361 42.059 0.021 0.000 0.908 40 L HN 0.247 nan 8.230 nan 0.000 0.437 41 A N -0.258 122.528 122.820 -0.055 0.000 1.877 41 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 41 A C 2.130 179.737 177.584 0.039 0.000 1.186 41 A CA 1.926 53.947 52.037 -0.026 0.000 0.620 41 A CB -0.820 18.154 19.000 -0.043 0.000 0.822 41 A HN 0.473 nan 8.150 nan 0.000 0.443 42 H N -0.018 119.041 119.070 -0.018 0.000 2.319 42 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 42 H C 1.732 177.135 175.328 0.124 0.000 1.092 42 H CA 2.011 58.117 56.048 0.097 0.000 1.302 42 H CB -0.278 29.540 29.762 0.093 0.000 1.373 42 H HN 0.344 nan 8.280 nan 0.000 0.497 43 L N -0.449 120.803 121.223 0.049 0.000 2.201 43 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 43 L C 2.319 179.154 176.870 -0.057 0.000 1.105 43 L CA 0.716 55.553 54.840 -0.004 0.000 0.775 43 L CB -0.303 41.787 42.059 0.051 0.000 0.913 43 L HN 0.321 nan 8.230 nan 0.000 0.440 44 L N -0.031 121.158 121.223 -0.057 0.000 2.095 44 L HA -0.153 4.187 4.340 -0.000 0.000 0.204 44 L C 2.505 179.273 176.870 -0.169 0.000 1.080 44 L CA 1.713 56.471 54.840 -0.138 0.000 0.759 44 L CB -0.482 41.496 42.059 -0.136 0.000 0.914 44 L HN 0.062 nan 8.230 nan 0.000 0.439 45 K N -1.451 118.830 120.400 -0.198 0.000 2.025 45 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 45 K C -0.357 175.982 176.600 -0.435 0.000 1.049 45 K CA 1.062 57.162 56.287 -0.313 0.000 0.933 45 K CB -0.058 32.170 32.500 -0.453 0.000 0.714 45 K HN 0.239 nan 8.250 nan 0.000 0.438 46 Y N 0.418 120.632 120.300 -0.143 0.000 2.352 46 Y HA 0.295 4.845 4.550 -0.000 0.000 0.339 46 Y C -0.509 175.338 175.900 -0.088 0.000 0.992 46 Y CA -1.221 56.802 58.100 -0.128 0.000 1.100 46 Y CB 1.593 39.903 38.460 -0.251 0.000 1.192 46 Y HN -0.034 nan 8.280 nan 0.000 0.458 47 D N 0.861 121.332 120.400 0.119 0.000 2.787 47 D HA 0.209 4.849 4.640 -0.000 0.000 0.246 47 D C -0.042 176.293 176.300 0.058 0.000 1.150 47 D CA -0.177 53.873 54.000 0.084 0.000 0.864 47 D CB 2.161 43.029 40.800 0.113 0.000 1.481 47 D HN 0.557 nan 8.370 nan 0.000 0.509 48 S N 1.553 117.274 115.700 0.035 0.000 2.447 48 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 48 S C 1.692 176.260 174.600 -0.052 0.000 1.006 48 S CA 0.549 58.753 58.200 0.006 0.000 0.957 48 S CB 0.424 63.635 63.200 0.019 0.000 0.773 48 S HN 0.452 nan 8.310 nan 0.000 0.507 49 V N -0.060 119.782 119.914 -0.121 0.000 2.908 49 V HA 0.104 4.224 4.120 -0.000 0.000 0.240 49 V C 1.208 177.035 176.094 -0.444 0.000 1.117 49 V CA 0.599 62.710 62.300 -0.315 0.000 1.133 49 V CB -0.298 31.235 31.823 -0.483 0.000 0.857 49 V HN 0.460 nan 8.190 nan 0.000 0.478 50 H N 0.259 119.319 119.070 -0.017 0.000 2.517 50 H HA 0.375 4.931 4.556 -0.000 0.000 0.282 50 H C 0.291 175.601 175.328 -0.029 0.000 1.023 50 H CA -0.143 55.878 56.048 -0.045 0.000 1.169 50 H CB 0.274 30.014 29.762 -0.037 0.000 1.454 50 H HN 0.268 nan 8.280 nan 0.000 0.556 51 K N 0.343 120.771 120.400 0.047 0.000 1.004 51 K HA -0.194 4.126 4.320 -0.000 0.000 0.819 51 K C 0.020 176.664 176.600 0.074 0.000 2.144 51 K CA 0.466 56.784 56.287 0.051 0.000 1.464 51 K CB -0.196 32.317 32.500 0.023 0.000 2.730 51 K HN 0.189 nan 8.250 nan 0.000 0.209 52 K N 0.422 120.856 120.400 0.057 0.000 2.448 52 K HA 0.072 4.392 4.320 -0.000 0.000 0.278 52 K C 0.153 176.776 176.600 0.039 0.000 1.009 52 K CA 0.001 56.302 56.287 0.023 0.000 0.995 52 K CB 0.083 32.580 32.500 -0.005 0.000 0.917 52 K HN 0.366 nan 8.250 nan 0.000 0.481 53 F N 5.277 125.158 119.950 -0.116 0.000 2.572 53 F HA 0.070 4.597 4.527 -0.000 0.000 0.370 53 F C -1.594 174.145 175.800 -0.103 0.000 1.103 53 F CA -1.818 56.116 58.000 -0.110 0.000 1.286 53 F CB 0.762 39.678 39.000 -0.139 0.000 1.105 53 F HN 0.488 nan 8.300 nan 0.000 0.583 54 P HA 0.036 nan 4.420 nan 0.000 0.217 54 P C 0.352 177.390 177.300 -0.437 0.000 1.150 54 P CA 1.085 63.902 63.100 -0.472 0.000 0.832 54 P CB -0.065 31.424 31.700 -0.351 0.000 0.787 55 G N -0.325 107.938 108.800 -0.895 0.000 2.547 55 G HA2 0.300 4.260 3.960 -0.000 0.000 0.291 55 G HA3 0.300 4.260 3.960 -0.000 0.000 0.291 55 G C -0.813 174.157 174.900 0.117 0.000 1.211 55 G CA -0.545 44.426 45.100 -0.215 0.000 0.950 55 G HN 0.032 nan 8.290 nan 0.000 0.504 56 K N -0.472 120.026 120.400 0.162 0.000 2.258 56 K HA 0.457 4.777 4.320 -0.000 0.000 0.284 56 K C -0.908 175.794 176.600 0.170 0.000 1.051 56 K CA -0.396 55.975 56.287 0.140 0.000 0.923 56 K CB 0.939 33.501 32.500 0.104 0.000 1.046 56 K HN 0.129 nan 8.250 nan 0.000 0.474 57 V N 4.493 124.485 119.914 0.131 0.000 2.487 57 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 57 V C -0.519 175.633 176.094 0.097 0.000 1.028 57 V CA -0.725 61.631 62.300 0.093 0.000 0.860 57 V CB 1.480 33.321 31.823 0.029 0.000 0.991 57 V HN 0.918 nan 8.190 nan 0.000 0.427 58 E N 3.169 123.422 120.200 0.090 0.000 2.423 58 E HA 0.760 5.110 4.350 -0.000 0.000 0.269 58 E C -1.855 174.823 176.600 0.130 0.000 0.948 58 E CA -0.850 55.590 56.400 0.066 0.000 0.802 58 E CB 3.135 32.826 29.700 -0.016 0.000 1.339 58 E HN 0.732 nan 8.360 nan 0.000 0.445 59 Y N -2.234 118.059 120.300 -0.013 0.000 2.552 59 Y HA 0.587 5.137 4.550 -0.000 0.000 0.337 59 Y C -0.591 175.292 175.900 -0.028 0.000 1.094 59 Y CA -1.005 57.075 58.100 -0.032 0.000 1.028 59 Y CB 0.992 39.433 38.460 -0.032 0.000 1.321 59 Y HN 0.551 nan 8.280 nan 0.000 0.456 60 T N -2.295 112.293 114.554 0.057 0.000 2.844 60 T HA 0.308 4.658 4.350 -0.000 0.000 0.274 60 T C 0.630 175.389 174.700 0.099 0.000 0.991 60 T CA -0.087 62.013 62.100 -0.001 0.000 0.983 60 T CB 1.657 70.510 68.868 -0.025 0.000 1.310 60 T HN 0.934 nan 8.240 nan 0.000 0.596 61 E N 0.017 120.245 120.200 0.047 0.000 2.268 61 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 61 E C 0.704 177.304 176.600 -0.000 0.000 0.995 61 E CA 0.827 57.255 56.400 0.048 0.000 0.836 61 E CB -0.011 29.702 29.700 0.021 0.000 0.763 61 E HN 0.528 nan 8.360 nan 0.000 0.491 62 N N -0.060 118.618 118.700 -0.036 0.000 2.170 62 N HA 0.049 4.789 4.740 -0.000 0.000 0.222 62 N C -0.710 174.704 175.510 -0.159 0.000 1.218 62 N CA 0.440 53.424 53.050 -0.110 0.000 0.889 62 N CB 1.519 39.938 38.487 -0.114 0.000 1.083 62 N HN 0.053 nan 8.380 nan 0.000 0.520 63 S N -0.731 114.913 115.700 -0.093 0.000 2.636 63 S HA 0.572 5.042 4.470 -0.000 0.000 0.268 63 S C -1.583 172.987 174.600 -0.050 0.000 1.159 63 S CA -0.797 57.336 58.200 -0.112 0.000 0.815 63 S CB 1.707 64.847 63.200 -0.099 0.000 1.130 63 S HN -0.100 nan 8.310 nan 0.000 0.471 64 L N 0.831 122.002 121.223 -0.087 0.000 2.331 64 L HA 0.681 5.021 4.340 -0.000 0.000 0.275 64 L C -0.897 175.951 176.870 -0.036 0.000 1.022 64 L CA -0.849 53.955 54.840 -0.061 0.000 0.812 64 L CB 1.325 43.276 42.059 -0.179 0.000 1.257 64 L HN 0.797 nan 8.230 nan 0.000 0.435 65 I N 3.759 124.332 120.570 0.005 0.000 2.466 65 I HA 0.321 4.491 4.170 -0.000 0.000 0.279 65 I C -1.012 175.143 176.117 0.063 0.000 1.033 65 I CA -0.589 60.727 61.300 0.028 0.000 1.123 65 I CB 1.625 39.637 38.000 0.019 0.000 1.237 65 I HN 0.101 nan 8.210 nan 0.000 0.460 66 V N 5.177 125.154 119.914 0.105 0.000 2.328 66 V HA 0.261 4.381 4.120 -0.000 0.000 0.278 66 V C 0.042 176.284 176.094 0.246 0.000 1.021 66 V CA -0.392 62.026 62.300 0.197 0.000 0.838 66 V CB 1.029 33.023 31.823 0.283 0.000 0.999 66 V HN 0.758 nan 8.190 nan 0.000 0.447 67 D N 4.522 125.056 120.400 0.223 0.000 2.751 67 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 67 D C 1.365 177.746 176.300 0.135 0.000 1.149 67 D CA 1.898 56.015 54.000 0.195 0.000 0.682 67 D CB -1.133 39.832 40.800 0.275 0.000 1.068 67 D HN 1.342 nan 8.370 nan 0.000 0.429 68 G N -1.119 107.743 108.800 0.103 0.000 2.199 68 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.254 68 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.254 68 G C 0.340 175.282 174.900 0.070 0.000 0.982 68 G CA 0.638 45.781 45.100 0.072 0.000 0.632 68 G HN 0.485 nan 8.290 nan 0.000 0.529 69 K N 0.858 121.316 120.400 0.097 0.000 2.156 69 K HA 0.556 4.876 4.320 -0.000 0.000 0.271 69 K C -0.031 176.610 176.600 0.068 0.000 0.995 69 K CA -0.473 55.866 56.287 0.086 0.000 0.890 69 K CB 1.756 34.327 32.500 0.119 0.000 1.073 69 K HN 0.310 nan 8.250 nan 0.000 0.454 70 E N 3.145 123.369 120.200 0.040 0.000 2.249 70 E HA 0.287 4.637 4.350 -0.000 0.000 0.280 70 E C -0.999 175.603 176.600 0.003 0.000 1.016 70 E CA -0.475 55.933 56.400 0.013 0.000 0.830 70 E CB 0.696 30.398 29.700 0.003 0.000 1.081 70 E HN 0.405 nan 8.360 nan 0.000 0.395 71 I N 4.859 125.407 120.570 -0.037 0.000 2.447 71 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 71 I C -0.284 175.766 176.117 -0.111 0.000 1.023 71 I CA -1.107 60.157 61.300 -0.060 0.000 1.083 71 I CB 1.515 39.445 38.000 -0.116 0.000 1.245 71 I HN 0.283 nan 8.210 nan 0.000 0.434 72 K N 5.114 125.459 120.400 -0.091 0.000 2.401 72 K HA 0.354 4.674 4.320 -0.000 0.000 0.278 72 K C -0.517 175.868 176.600 -0.359 0.000 1.018 72 K CA -0.242 55.902 56.287 -0.238 0.000 0.981 72 K CB 1.532 33.926 32.500 -0.177 0.000 0.933 72 K HN 0.273 nan 8.250 nan 0.000 0.477 73 V N 4.651 124.245 119.914 -0.533 0.000 2.495 73 V HA 0.479 4.598 4.120 -0.000 0.000 0.298 73 V C -0.662 175.046 176.094 -0.642 0.000 1.031 73 V CA -0.723 61.326 62.300 -0.419 0.000 0.871 73 V CB 0.907 32.570 31.823 -0.266 0.000 0.988 73 V HN 0.522 nan 8.190 nan 0.000 0.432 74 F N 1.751 121.698 119.950 -0.005 0.000 2.611 74 F HA 0.792 5.319 4.527 -0.000 0.000 0.324 74 F C 0.411 176.213 175.800 0.002 0.000 1.061 74 F CA -0.847 57.151 58.000 -0.003 0.000 0.954 74 F CB 2.142 41.135 39.000 -0.012 0.000 1.301 74 F HN 0.446 nan 8.300 nan 0.000 0.482 75 A N 1.288 124.222 122.820 0.191 0.000 3.253 75 A HA 0.484 4.804 4.320 -0.000 0.000 0.290 75 A C -0.819 176.825 177.584 0.100 0.000 0.950 75 A CA -0.250 51.856 52.037 0.116 0.000 0.986 75 A CB -0.297 18.743 19.000 0.067 0.000 1.104 75 A HN 0.516 nan 8.150 nan 0.000 0.481 76 E N 1.821 122.081 120.200 0.100 0.000 2.035 76 E HA 0.349 4.699 4.350 -0.000 0.000 0.271 76 E C -1.724 174.899 176.600 0.039 0.000 0.953 76 E CA -2.513 53.902 56.400 0.025 0.000 0.777 76 E CB 1.122 30.777 29.700 -0.076 0.000 1.104 76 E HN 0.273 nan 8.360 nan 0.000 0.408 77 P HA -0.070 nan 4.420 nan 0.000 0.225 77 P C -0.255 177.123 177.300 0.129 0.000 1.148 77 P CA 0.591 63.764 63.100 0.122 0.000 0.779 77 P CB 0.390 32.147 31.700 0.095 0.000 0.780 78 D N 0.052 120.447 120.400 -0.009 0.000 2.427 78 D HA 0.200 4.840 4.640 -0.000 0.000 0.226 78 D C -1.831 174.309 176.300 -0.266 0.000 1.076 78 D CA -2.732 51.196 54.000 -0.119 0.000 0.849 78 D CB 1.329 42.067 40.800 -0.104 0.000 1.052 78 D HN -0.145 nan 8.370 nan 0.000 0.515 79 P HA -0.163 nan 4.420 nan 0.000 0.218 79 P C 1.317 178.286 177.300 -0.553 0.000 1.148 79 P CA 1.149 63.900 63.100 -0.582 0.000 0.822 79 P CB 0.133 31.228 31.700 -1.009 0.000 0.784 80 S N -0.819 114.624 115.700 -0.428 0.000 2.442 80 S HA -0.112 4.358 4.470 -0.000 0.000 0.236 80 S C 1.658 176.068 174.600 -0.317 0.000 1.007 80 S CA 0.936 58.940 58.200 -0.327 0.000 0.965 80 S CB -0.842 62.220 63.200 -0.230 0.000 0.773 80 S HN 0.072 nan 8.310 nan 0.000 0.504 81 K N 1.017 121.222 120.400 -0.325 0.000 2.459 81 K HA 0.310 4.630 4.320 -0.000 0.000 0.193 81 K C 0.348 176.684 176.600 -0.440 0.000 1.030 81 K CA -0.061 56.047 56.287 -0.298 0.000 1.026 81 K CB -0.457 31.912 32.500 -0.220 0.000 0.809 81 K HN 0.468 nan 8.250 nan 0.000 0.504 82 L N 4.197 125.015 121.223 -0.674 0.000 2.455 82 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 82 L C -1.506 174.813 176.870 -0.919 0.000 1.174 82 L CA -1.249 52.928 54.840 -1.104 0.000 0.869 82 L CB 0.299 41.243 42.059 -1.858 0.000 1.130 82 L HN -0.120 nan 8.230 nan 0.000 0.474 83 P HA -0.079 nan 4.420 nan 0.000 0.249 83 P C 0.634 177.971 177.300 0.063 0.000 1.686 83 P CA 0.246 63.178 63.100 -0.280 0.000 0.873 83 P CB -0.192 31.372 31.700 -0.228 0.000 1.828 84 W N 0.871 122.097 121.300 -0.123 0.000 2.353 84 W HA -0.148 4.512 4.660 0.000 0.000 0.319 84 W C 2.456 178.945 176.519 -0.050 0.000 1.207 84 W CA 0.051 57.355 57.345 -0.068 0.000 1.291 84 W CB -0.535 28.905 29.460 -0.032 0.000 1.159 84 W HN 0.062 nan 8.180 nan 0.000 0.478 85 K N 1.457 121.986 120.400 0.215 0.000 2.034 85 K HA -0.285 4.035 4.320 -0.000 0.000 0.214 85 K C 1.459 178.104 176.600 0.074 0.000 1.051 85 K CA 2.555 58.904 56.287 0.104 0.000 0.931 85 K CB -0.873 31.663 32.500 0.059 0.000 0.715 85 K HN 0.108 nan 8.250 nan 0.000 0.446 86 D N -0.034 120.408 120.400 0.069 0.000 2.097 86 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 86 D C 1.928 178.272 176.300 0.074 0.000 0.989 86 D CA 0.859 54.893 54.000 0.057 0.000 0.827 86 D CB -0.006 40.820 40.800 0.044 0.000 0.966 86 D HN 0.135 nan 8.370 nan 0.000 0.456 87 L N -0.058 121.235 121.223 0.116 0.000 2.456 87 L HA 0.220 4.560 4.340 -0.000 0.000 0.224 87 L C 1.792 178.694 176.870 0.053 0.000 1.148 87 L CA 1.403 56.312 54.840 0.116 0.000 0.825 87 L CB -0.661 41.516 42.059 0.197 0.000 0.937 87 L HN 0.385 nan 8.230 nan 0.000 0.450 88 G N -0.769 108.053 108.800 0.036 0.000 2.182 88 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 88 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 88 G C 0.278 175.131 174.900 -0.080 0.000 1.042 88 G CA 0.198 45.288 45.100 -0.017 0.000 0.775 88 G HN 0.123 nan 8.290 nan 0.000 0.501 89 V N 0.797 120.656 119.914 -0.091 0.000 2.521 89 V HA 0.173 4.293 4.120 -0.000 0.000 0.286 89 V C 1.258 177.179 176.094 -0.288 0.000 1.034 89 V CA 0.568 62.722 62.300 -0.244 0.000 1.045 89 V CB 1.223 32.780 31.823 -0.443 0.000 0.974 89 V HN 0.396 nan 8.190 nan 0.000 0.480 90 D N 3.360 123.507 120.400 -0.421 0.000 2.320 90 D HA 0.092 4.732 4.640 -0.000 0.000 0.228 90 D C 0.015 175.983 176.300 -0.554 0.000 0.978 90 D CA 1.282 54.912 54.000 -0.618 0.000 0.905 90 D CB 0.266 40.406 40.800 -1.100 0.000 1.051 90 D HN 0.423 nan 8.370 nan 0.000 0.471 91 F N 0.782 120.639 119.950 -0.156 0.000 2.495 91 F HA 0.426 4.953 4.527 -0.000 0.000 0.327 91 F C 0.131 175.785 175.800 -0.242 0.000 1.103 91 F CA -1.288 56.619 58.000 -0.155 0.000 0.949 91 F CB 1.664 40.605 39.000 -0.098 0.000 1.142 91 F HN -0.383 nan 8.300 nan 0.000 0.457 92 V N 4.365 124.242 119.914 -0.062 0.000 2.459 92 V HA 0.431 4.550 4.120 -0.000 0.000 0.295 92 V C -0.013 176.014 176.094 -0.111 0.000 1.029 92 V CA -0.765 61.395 62.300 -0.233 0.000 0.874 92 V CB 2.074 33.628 31.823 -0.447 0.000 0.985 92 V HN 0.568 nan 8.190 nan 0.000 0.438 93 I N 3.621 124.152 120.570 -0.064 0.000 2.297 93 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 93 I C 0.077 176.215 176.117 0.036 0.000 1.033 93 I CA -0.390 60.917 61.300 0.011 0.000 1.253 93 I CB 1.259 39.294 38.000 0.058 0.000 1.396 93 I HN 0.548 nan 8.210 nan 0.000 0.476 94 E N 5.304 125.536 120.200 0.054 0.000 1.893 94 E HA 0.148 4.498 4.350 -0.000 0.000 0.269 94 E C 0.052 176.760 176.600 0.179 0.000 1.129 94 E CA -0.228 56.258 56.400 0.145 0.000 0.904 94 E CB 0.389 30.199 29.700 0.185 0.000 1.077 94 E HN 0.537 nan 8.360 nan 0.000 0.407 95 S N 1.091 116.906 115.700 0.191 0.000 2.711 95 S HA 0.040 4.510 4.470 -0.000 0.000 0.247 95 S C 1.131 175.821 174.600 0.151 0.000 1.079 95 S CA 0.045 58.346 58.200 0.168 0.000 1.050 95 S CB 0.010 63.307 63.200 0.162 0.000 0.885 95 S HN 0.418 nan 8.310 nan 0.000 0.498 96 T N -1.970 112.678 114.554 0.156 0.000 2.937 96 T HA 0.428 4.778 4.350 -0.000 0.000 0.260 96 T C 1.828 176.528 174.700 -0.000 0.000 1.051 96 T CA 1.201 63.352 62.100 0.085 0.000 1.141 96 T CB -0.565 68.342 68.868 0.065 0.000 0.879 96 T HN 1.274 nan 8.240 nan 0.000 0.459 97 G N 0.339 109.134 108.800 -0.009 0.000 2.213 97 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.226 97 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.226 97 G C 0.970 175.802 174.900 -0.113 0.000 0.992 97 G CA 0.476 45.555 45.100 -0.034 0.000 0.632 97 G HN 1.443 nan 8.290 nan 0.000 0.511 98 V N -2.989 116.755 119.914 -0.284 0.000 3.661 98 V HA 0.628 4.748 4.120 -0.000 0.000 0.271 98 V C 0.922 176.743 176.094 -0.456 0.000 1.315 98 V CA 0.351 62.391 62.300 -0.432 0.000 1.072 98 V CB -0.320 31.135 31.823 -0.613 0.000 0.830 98 V HN 0.278 nan 8.190 nan 0.000 0.443 99 F N 1.346 121.344 119.950 0.079 0.000 2.701 99 F HA 0.596 5.123 4.527 -0.000 0.000 0.315 99 F C 1.405 177.260 175.800 0.093 0.000 1.277 99 F CA -1.012 57.041 58.000 0.087 0.000 1.180 99 F CB 0.114 39.191 39.000 0.128 0.000 1.273 99 F HN -0.032 nan 8.300 nan 0.000 0.532 100 R N -0.551 120.054 120.500 0.176 0.000 2.312 100 R HA 0.068 4.408 4.340 -0.000 0.000 0.205 100 R C 0.436 176.805 176.300 0.114 0.000 0.904 100 R CA -0.115 56.063 56.100 0.132 0.000 1.052 100 R CB 0.087 30.434 30.300 0.078 0.000 1.014 100 R HN 0.244 nan 8.270 nan 0.000 0.503 101 N N 0.712 119.486 118.700 0.123 0.000 2.509 101 N HA 0.050 4.790 4.740 -0.000 0.000 0.287 101 N C 0.885 176.455 175.510 0.099 0.000 1.121 101 N CA -0.355 52.751 53.050 0.093 0.000 0.977 101 N CB 1.057 39.595 38.487 0.084 0.000 1.167 101 N HN -0.127 nan 8.380 nan 0.000 0.476 102 R N 1.492 122.037 120.500 0.076 0.000 2.096 102 R HA -0.220 4.120 4.340 -0.000 0.000 0.240 102 R C 1.524 177.863 176.300 0.065 0.000 1.139 102 R CA 1.582 57.724 56.100 0.071 0.000 0.952 102 R CB -0.167 30.166 30.300 0.055 0.000 0.854 102 R HN 0.729 nan 8.270 nan 0.000 0.436 103 E N 0.668 120.900 120.200 0.054 0.000 2.049 103 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 103 E C 1.707 178.323 176.600 0.026 0.000 1.007 103 E CA 1.741 58.163 56.400 0.037 0.000 0.809 103 E CB 0.034 29.754 29.700 0.034 0.000 0.749 103 E HN 0.108 nan 8.360 nan 0.000 0.450 104 K N 0.332 120.769 120.400 0.061 0.000 2.025 104 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 104 K C 1.972 178.555 176.600 -0.029 0.000 1.049 104 K CA 1.415 57.727 56.287 0.042 0.000 0.933 104 K CB -0.740 31.915 32.500 0.259 0.000 0.714 104 K HN 0.206 nan 8.250 nan 0.000 0.438 105 A N 0.557 123.441 122.820 0.106 0.000 1.908 105 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 105 A C 2.082 179.747 177.584 0.134 0.000 1.181 105 A CA 1.994 54.142 52.037 0.185 0.000 0.627 105 A CB -0.610 18.513 19.000 0.205 0.000 0.818 105 A HN 0.408 nan 8.150 nan 0.000 0.445 106 E N 0.004 120.246 120.200 0.070 0.000 2.273 106 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 106 E C 1.681 178.282 176.600 0.002 0.000 1.002 106 E CA 0.957 57.389 56.400 0.053 0.000 0.828 106 E CB -0.421 29.299 29.700 0.033 0.000 0.747 106 E HN 0.675 nan 8.360 nan 0.000 0.491 107 L N -0.039 121.117 121.223 -0.111 0.000 2.187 107 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 107 L C 2.187 178.938 176.870 -0.198 0.000 1.100 107 L CA 0.986 55.696 54.840 -0.217 0.000 0.765 107 L CB -0.596 41.232 42.059 -0.384 0.000 0.904 107 L HN 0.340 nan 8.230 nan 0.000 0.437 108 H N -0.081 119.019 119.070 0.049 0.000 2.395 108 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 108 H C 2.351 177.833 175.328 0.256 0.000 1.070 108 H CA 1.164 57.359 56.048 0.245 0.000 1.356 108 H CB 0.077 30.028 29.762 0.314 0.000 1.401 108 H HN 0.363 nan 8.280 nan 0.000 0.524 109 L N 0.354 121.725 121.223 0.246 0.000 2.109 109 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 109 L C 2.700 179.633 176.870 0.105 0.000 1.086 109 L CA 0.987 55.925 54.840 0.162 0.000 0.760 109 L CB -0.414 41.715 42.059 0.117 0.000 0.910 109 L HN 0.225 nan 8.230 nan 0.000 0.437 110 Q N 0.594 120.428 119.800 0.057 0.000 2.119 110 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 110 Q C 2.171 178.173 176.000 0.002 0.000 0.972 110 Q CA 1.469 57.278 55.803 0.010 0.000 0.847 110 Q CB -0.006 28.712 28.738 -0.033 0.000 0.903 110 Q HN 0.486 nan 8.270 nan 0.000 0.433 111 A N -0.638 122.183 122.820 0.001 0.000 2.209 111 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 111 A C 1.461 179.104 177.584 0.099 0.000 1.158 111 A CA 1.105 53.114 52.037 -0.046 0.000 0.742 111 A CB -0.260 18.585 19.000 -0.259 0.000 0.790 111 A HN 0.643 nan 8.150 nan 0.000 0.472 112 G N -2.852 106.049 108.800 0.168 0.000 2.260 112 G HA2 0.222 4.182 3.960 -0.000 0.000 0.179 112 G HA3 0.222 4.182 3.960 -0.000 0.000 0.179 112 G C 0.379 175.379 174.900 0.167 0.000 1.002 112 G CA 0.063 45.263 45.100 0.166 0.000 0.677 112 G HN 1.368 nan 8.290 nan 0.000 0.486 113 A N -0.023 122.931 122.820 0.223 0.000 2.287 113 A HA 0.817 5.137 4.320 -0.000 0.000 0.273 113 A C 1.141 178.767 177.584 0.070 0.000 1.091 113 A CA 0.972 53.044 52.037 0.059 0.000 0.817 113 A CB 0.727 19.693 19.000 -0.056 0.000 1.069 113 A HN 0.197 nan 8.150 nan 0.000 0.492 114 K N -0.058 120.363 120.400 0.035 0.000 2.078 114 K HA 0.116 4.436 4.320 -0.000 0.000 0.203 114 K C 0.096 176.790 176.600 0.156 0.000 1.043 114 K CA 1.273 57.615 56.287 0.092 0.000 0.960 114 K CB 0.048 32.599 32.500 0.086 0.000 0.761 114 K HN 0.648 nan 8.250 nan 0.000 0.448 115 K N 0.177 120.725 120.400 0.247 0.000 2.375 115 K HA 0.499 4.819 4.320 -0.000 0.000 0.249 115 K C -1.404 175.287 176.600 0.152 0.000 0.942 115 K CA -0.838 55.571 56.287 0.204 0.000 0.806 115 K CB 2.931 35.535 32.500 0.173 0.000 1.227 115 K HN -0.257 nan 8.250 nan 0.000 0.430 116 V N 3.232 123.199 119.914 0.088 0.000 2.588 116 V HA 0.466 4.586 4.120 -0.000 0.000 0.304 116 V C -0.574 175.537 176.094 0.028 0.000 1.042 116 V CA -0.831 61.499 62.300 0.051 0.000 0.877 116 V CB 1.663 33.545 31.823 0.098 0.000 0.996 116 V HN 0.625 nan 8.190 nan 0.000 0.425 117 I N 5.422 125.997 120.570 0.008 0.000 2.354 117 I HA 0.463 4.633 4.170 -0.000 0.000 0.286 117 I C -0.467 175.678 176.117 0.047 0.000 1.007 117 I CA -0.323 60.980 61.300 0.005 0.000 1.167 117 I CB 1.493 39.474 38.000 -0.032 0.000 1.320 117 I HN 0.427 nan 8.210 nan 0.000 0.458 118 I N 5.490 126.103 120.570 0.072 0.000 2.325 118 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 118 I C 1.099 177.296 176.117 0.135 0.000 1.019 118 I CA -0.267 61.101 61.300 0.113 0.000 1.302 118 I CB 1.335 39.405 38.000 0.117 0.000 1.401 118 I HN 0.608 nan 8.210 nan 0.000 0.485 119 T N 3.104 117.762 114.554 0.174 0.000 3.624 119 T HA 0.629 4.979 4.350 -0.000 0.000 0.231 119 T C 0.052 174.920 174.700 0.280 0.000 0.865 119 T CA -0.362 61.915 62.100 0.294 0.000 0.926 119 T CB -0.411 68.648 68.868 0.317 0.000 1.189 119 T HN 0.763 nan 8.240 nan 0.000 0.640 120 A N 0.956 123.899 122.820 0.205 0.000 2.522 120 A HA 0.702 5.022 4.320 -0.000 0.000 0.291 120 A C -3.148 174.493 177.584 0.095 0.000 1.039 120 A CA -1.543 50.557 52.037 0.105 0.000 0.643 120 A CB 0.129 19.162 19.000 0.056 0.000 1.310 120 A HN 0.258 nan 8.150 nan 0.000 0.436 121 P HA 0.428 nan 4.420 nan 0.000 0.273 121 P C -0.811 176.520 177.300 0.052 0.000 1.258 121 P CA 0.246 63.376 63.100 0.051 0.000 0.802 121 P CB 0.334 32.054 31.700 0.033 0.000 1.040 122 K N -0.377 120.051 120.400 0.046 0.000 2.656 122 K HA 0.512 4.832 4.320 -0.000 0.000 0.253 122 K C -0.018 176.605 176.600 0.039 0.000 1.002 122 K CA 0.190 56.500 56.287 0.038 0.000 0.880 122 K CB 0.459 32.983 32.500 0.041 0.000 1.232 122 K HN 0.592 nan 8.250 nan 0.000 0.456 123 G N 2.374 111.192 108.800 0.030 0.000 2.147 123 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 123 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 123 G C 0.038 174.956 174.900 0.030 0.000 1.005 123 G CA 0.538 45.656 45.100 0.030 0.000 0.713 123 G HN 0.602 nan 8.290 nan 0.000 0.515 124 E N 0.398 120.613 120.200 0.024 0.000 2.392 124 E HA 0.218 4.568 4.350 -0.000 0.000 0.256 124 E C 0.412 177.009 176.600 -0.004 0.000 1.145 124 E CA 0.121 56.531 56.400 0.016 0.000 0.929 124 E CB 0.642 30.346 29.700 0.008 0.000 0.998 124 E HN 0.103 nan 8.360 nan 0.000 0.442 125 D N 0.449 120.840 120.400 -0.015 0.000 2.149 125 D HA 0.159 4.799 4.640 -0.000 0.000 0.201 125 D C 0.527 176.703 176.300 -0.207 0.000 0.972 125 D CA 0.954 54.933 54.000 -0.035 0.000 0.835 125 D CB 0.341 41.178 40.800 0.062 0.000 0.966 125 D HN 0.434 nan 8.370 nan 0.000 0.476 126 I N -0.556 119.867 120.570 -0.245 0.000 2.785 126 I HA 0.070 4.240 4.170 -0.000 0.000 0.293 126 I C -1.532 174.494 176.117 -0.152 0.000 1.446 126 I CA -0.247 60.885 61.300 -0.280 0.000 1.028 126 I CB 2.314 39.964 38.000 -0.583 0.000 1.349 126 I HN -0.342 nan 8.210 nan 0.000 0.438 127 T N 6.178 120.673 114.554 -0.100 0.000 2.756 127 T HA 0.378 4.728 4.350 -0.000 0.000 0.290 127 T C -0.837 173.831 174.700 -0.054 0.000 0.985 127 T CA -0.263 61.806 62.100 -0.051 0.000 0.955 127 T CB 1.330 70.184 68.868 -0.022 0.000 0.930 127 T HN 0.343 nan 8.240 nan 0.000 0.451 128 V N 5.630 125.514 119.914 -0.050 0.000 2.384 128 V HA 0.654 4.774 4.120 -0.000 0.000 0.287 128 V C -0.821 175.254 176.094 -0.033 0.000 1.020 128 V CA -0.441 61.830 62.300 -0.047 0.000 0.850 128 V CB 1.226 33.014 31.823 -0.060 0.000 0.987 128 V HN 0.634 nan 8.190 nan 0.000 0.436 129 V N 8.652 128.552 119.914 -0.022 0.000 2.326 129 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 129 V C 0.387 176.471 176.094 -0.017 0.000 1.015 129 V CA -0.519 61.774 62.300 -0.013 0.000 0.823 129 V CB 1.424 33.248 31.823 0.002 0.000 1.009 129 V HN 0.812 nan 8.190 nan 0.000 0.436 130 I N 5.075 125.630 120.570 -0.026 0.000 2.752 130 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 130 I C 1.416 177.532 176.117 -0.003 0.000 1.180 130 I CA 1.537 62.824 61.300 -0.020 0.000 1.404 130 I CB 0.195 38.176 38.000 -0.032 0.000 1.389 130 I HN 0.920 nan 8.210 nan 0.000 0.549 131 G N 3.889 112.689 108.800 -0.001 0.000 2.255 131 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.196 131 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.196 131 G C 0.431 175.332 174.900 0.002 0.000 0.998 131 G CA 0.068 45.172 45.100 0.007 0.000 0.656 131 G HN 0.644 nan 8.290 nan 0.000 0.490 132 C N 0.052 119.351 119.300 -0.002 0.000 2.485 132 C HA 0.423 4.883 4.460 -0.000 0.000 0.445 132 C C 1.246 176.232 174.990 -0.007 0.000 1.404 132 C CA 1.152 60.167 59.018 -0.004 0.000 2.577 132 C CB 0.212 27.949 27.740 -0.005 0.000 2.780 132 C HN 0.777 nan 8.230 nan 0.000 0.574 133 N N 0.654 119.347 118.700 -0.010 0.000 2.471 133 N HA -0.029 4.711 4.740 -0.000 0.000 0.270 133 N C 0.553 176.056 175.510 -0.012 0.000 1.490 133 N CA 0.156 53.200 53.050 -0.010 0.000 0.850 133 N CB -0.788 37.691 38.487 -0.013 0.000 1.411 133 N HN 0.584 nan 8.380 nan 0.000 0.488 134 E N 0.751 120.943 120.200 -0.014 0.000 2.515 134 E HA -0.179 4.171 4.350 -0.000 0.000 0.201 134 E C -0.394 176.203 176.600 -0.005 0.000 1.071 134 E CA 0.854 57.245 56.400 -0.016 0.000 0.880 134 E CB -0.398 29.287 29.700 -0.024 0.000 0.828 134 E HN 0.623 nan 8.360 nan 0.000 0.540 135 D N -0.104 120.296 120.400 -0.000 0.000 2.325 135 D HA -0.041 4.599 4.640 -0.000 0.000 0.225 135 D C 1.270 177.582 176.300 0.020 0.000 1.096 135 D CA -0.019 53.985 54.000 0.006 0.000 0.844 135 D CB 0.297 41.098 40.800 0.002 0.000 0.925 135 D HN 0.003 nan 8.370 nan 0.000 0.513 136 Q N -0.240 119.579 119.800 0.031 0.000 2.350 136 Q HA 0.166 4.506 4.340 -0.000 0.000 0.225 136 Q C 0.369 176.454 176.000 0.142 0.000 0.878 136 Q CA -0.334 55.508 55.803 0.064 0.000 0.935 136 Q CB 0.659 29.420 28.738 0.039 0.000 1.099 136 Q HN 0.330 nan 8.270 nan 0.000 0.527 137 L N 2.424 123.713 121.223 0.111 0.000 2.455 137 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 137 L C -0.482 176.486 176.870 0.164 0.000 1.174 137 L CA 0.908 55.874 54.840 0.211 0.000 0.869 137 L CB 0.262 42.367 42.059 0.078 0.000 1.130 137 L HN -0.125 nan 8.230 nan 0.000 0.474 138 K N 6.184 126.675 120.400 0.151 0.000 2.435 138 K HA 0.443 4.763 4.320 -0.000 0.000 0.251 138 K C -1.976 174.520 176.600 -0.173 0.000 0.954 138 K CA -1.534 54.671 56.287 -0.136 0.000 0.820 138 K CB 1.734 34.043 32.500 -0.318 0.000 1.292 138 K HN 0.287 nan 8.250 nan 0.000 0.436 139 P HA -0.251 nan 4.420 nan 0.000 0.222 139 P C 0.408 177.659 177.300 -0.080 0.000 1.142 139 P CA 1.411 64.472 63.100 -0.065 0.000 0.788 139 P CB 0.252 31.929 31.700 -0.038 0.000 0.767 140 E N -1.248 118.843 120.200 -0.182 0.000 2.511 140 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 140 E C 0.062 176.604 176.600 -0.096 0.000 1.066 140 E CA 0.342 56.654 56.400 -0.147 0.000 0.871 140 E CB -0.732 28.864 29.700 -0.172 0.000 0.863 140 E HN 0.396 nan 8.360 nan 0.000 0.520 141 H N 1.930 121.001 119.070 0.002 0.000 2.723 141 H HA 0.143 4.699 4.556 -0.000 0.000 0.294 141 H C 1.053 176.384 175.328 0.004 0.000 1.079 141 H CA 0.573 56.621 56.048 0.001 0.000 1.411 141 H CB 1.459 31.214 29.762 -0.013 0.000 1.439 141 H HN 0.166 nan 8.280 nan 0.000 0.474 142 T N -0.242 114.399 114.554 0.144 0.000 3.018 142 T HA 0.140 4.490 4.350 -0.000 0.000 0.246 142 T C 0.877 175.629 174.700 0.087 0.000 1.026 142 T CA 0.081 62.242 62.100 0.103 0.000 1.081 142 T CB 0.602 69.528 68.868 0.095 0.000 0.970 142 T HN 0.182 nan 8.240 nan 0.000 0.475 143 I N 2.906 123.525 120.570 0.081 0.000 2.337 143 I HA 0.495 4.665 4.170 -0.000 0.000 0.285 143 I C -0.642 175.491 176.117 0.028 0.000 1.041 143 I CA -1.679 59.660 61.300 0.065 0.000 1.199 143 I CB 0.334 38.377 38.000 0.072 0.000 1.370 143 I HN 0.279 nan 8.210 nan 0.000 0.470 144 I N 3.874 124.452 120.570 0.013 0.000 2.493 144 I HA 0.383 4.553 4.170 -0.000 0.000 0.298 144 I C 0.426 176.541 176.117 -0.004 0.000 0.998 144 I CA -0.452 60.834 61.300 -0.023 0.000 1.137 144 I CB 2.138 40.111 38.000 -0.045 0.000 1.310 144 I HN 0.466 nan 8.210 nan 0.000 0.445 145 S N 3.541 119.234 115.700 -0.010 0.000 2.503 145 S HA 0.351 4.821 4.470 -0.000 0.000 0.301 145 S C 0.108 174.719 174.600 0.020 0.000 1.087 145 S CA -0.593 57.622 58.200 0.025 0.000 1.042 145 S CB 1.299 64.519 63.200 0.033 0.000 1.043 145 S HN 0.768 nan 8.310 nan 0.000 0.489 146 C N 4.105 123.441 119.300 0.060 0.000 2.780 146 C HA 0.724 5.184 4.460 -0.000 0.000 0.287 146 C C 1.367 176.455 174.990 0.164 0.000 1.288 146 C CA 0.250 59.294 59.018 0.042 0.000 1.713 146 C CB -2.261 25.428 27.740 -0.085 0.000 1.955 146 C HN 1.225 nan 8.230 nan 0.000 0.613 147 A N 1.296 124.210 122.820 0.157 0.000 6.225 147 A HA -0.066 4.254 4.320 -0.000 0.000 0.246 147 A C 0.530 178.235 177.584 0.202 0.000 2.218 147 A CA 0.623 52.748 52.037 0.147 0.000 0.703 147 A CB -1.908 17.153 19.000 0.103 0.000 0.991 147 A HN 1.278 nan 8.150 nan 0.000 0.360 148 S N -1.486 114.276 115.700 0.102 0.000 2.745 148 S HA 0.523 4.993 4.470 -0.000 0.000 0.292 148 S C 1.490 176.084 174.600 -0.011 0.000 1.133 148 S CA 0.256 58.437 58.200 -0.032 0.000 0.998 148 S CB 0.907 64.097 63.200 -0.016 0.000 1.087 148 S HN 2.404 nan 8.310 nan 0.000 0.551 149 C N -0.253 118.954 119.300 -0.156 0.000 2.429 149 C HA 0.002 4.462 4.460 -0.000 0.000 0.277 149 C C 2.526 177.484 174.990 -0.054 0.000 1.262 149 C CA 1.176 60.211 59.018 0.028 0.000 1.733 149 C CB -2.279 25.532 27.740 0.118 0.000 2.010 149 C HN 0.894 nan 8.230 nan 0.000 0.483 150 T N 1.484 116.038 114.554 0.000 0.000 2.788 150 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 150 T C 1.849 176.462 174.700 -0.144 0.000 1.044 150 T CA 2.320 64.344 62.100 -0.126 0.000 1.139 150 T CB -0.682 68.248 68.868 0.102 0.000 0.867 150 T HN 0.714 nan 8.240 nan 0.000 0.454 151 T N 2.223 116.752 114.554 -0.043 0.000 2.746 151 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 151 T C 1.945 176.627 174.700 -0.031 0.000 1.039 151 T CA 1.350 63.438 62.100 -0.020 0.000 1.142 151 T CB -0.455 68.425 68.868 0.020 0.000 0.866 151 T HN 0.396 nan 8.240 nan 0.000 0.444 152 N N 1.068 119.762 118.700 -0.009 0.000 2.309 152 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 152 N C 2.078 177.546 175.510 -0.069 0.000 1.018 152 N CA 1.118 54.170 53.050 0.003 0.000 0.876 152 N CB -0.168 38.371 38.487 0.088 0.000 0.972 152 N HN 0.457 nan 8.380 nan 0.000 0.434 153 S N -0.439 115.118 115.700 -0.239 0.000 2.406 153 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 153 S C 1.607 176.123 174.600 -0.140 0.000 1.020 153 S CA 0.677 58.678 58.200 -0.331 0.000 0.965 153 S CB 0.010 62.596 63.200 -1.024 0.000 0.798 153 S HN 0.242 nan 8.310 nan 0.000 0.488 154 I N 0.314 120.821 120.570 -0.104 0.000 4.471 154 I HA 0.506 4.676 4.170 -0.000 0.000 0.326 154 I C 2.205 178.322 176.117 0.001 0.000 1.300 154 I CA 0.299 61.583 61.300 -0.028 0.000 1.237 154 I CB -0.063 37.921 38.000 -0.027 0.000 1.195 154 I HN 0.237 nan 8.210 nan 0.000 0.427 155 A N 1.829 124.644 122.820 -0.009 0.000 1.917 155 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 155 A C -0.239 177.351 177.584 0.011 0.000 1.182 155 A CA 2.108 54.146 52.037 0.002 0.000 0.633 155 A CB -2.046 16.953 19.000 -0.002 0.000 0.819 155 A HN 0.328 nan 8.150 nan 0.000 0.448 156 P HA -0.073 nan 4.420 nan 0.000 0.220 156 P C 1.290 178.604 177.300 0.023 0.000 1.148 156 P CA 0.768 63.879 63.100 0.018 0.000 0.803 156 P CB -0.051 31.663 31.700 0.024 0.000 0.782 157 I N -1.607 118.987 120.570 0.041 0.000 2.333 157 I HA -0.142 4.028 4.170 -0.000 0.000 0.246 157 I C 2.138 178.294 176.117 0.065 0.000 1.106 157 I CA 0.999 62.335 61.300 0.061 0.000 1.411 157 I CB -0.717 37.356 38.000 0.121 0.000 1.082 157 I HN -0.195 nan 8.210 nan 0.000 0.420 158 V N 1.367 121.317 119.914 0.061 0.000 2.332 158 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 158 V C 2.585 178.724 176.094 0.074 0.000 1.055 158 V CA 1.959 64.299 62.300 0.067 0.000 1.038 158 V CB -0.680 31.166 31.823 0.038 0.000 0.651 158 V HN 0.405 nan 8.190 nan 0.000 0.450 159 K N -0.292 120.137 120.400 0.047 0.000 2.009 159 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 159 K C 2.071 178.698 176.600 0.046 0.000 1.049 159 K CA 1.881 58.198 56.287 0.051 0.000 0.929 159 K CB -0.245 32.268 32.500 0.022 0.000 0.714 159 K HN 0.340 nan 8.250 nan 0.000 0.440 160 V N 1.694 121.611 119.914 0.005 0.000 2.358 160 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 160 V C 2.307 178.345 176.094 -0.092 0.000 1.047 160 V CA 1.484 63.751 62.300 -0.055 0.000 1.035 160 V CB -0.322 31.458 31.823 -0.071 0.000 0.658 160 V HN 0.322 nan 8.190 nan 0.000 0.452 161 L N -0.550 120.678 121.223 0.007 0.000 2.046 161 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 161 L C 2.601 179.492 176.870 0.034 0.000 1.077 161 L CA 2.136 57.023 54.840 0.078 0.000 0.747 161 L CB -0.760 41.424 42.059 0.208 0.000 0.896 161 L HN 0.466 nan 8.230 nan 0.000 0.432 162 H N 0.243 119.307 119.070 -0.010 0.000 2.321 162 H HA -0.199 4.357 4.556 -0.000 0.000 0.300 162 H C 2.147 177.434 175.328 -0.069 0.000 1.087 162 H CA 2.004 58.045 56.048 -0.012 0.000 1.319 162 H CB 0.095 29.854 29.762 -0.005 0.000 1.379 162 H HN 0.241 nan 8.280 nan 0.000 0.501 163 E N -0.679 119.415 120.200 -0.176 0.000 2.204 163 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 163 E C 1.768 178.173 176.600 -0.325 0.000 0.990 163 E CA 1.073 57.331 56.400 -0.236 0.000 0.821 163 E CB 0.167 29.798 29.700 -0.116 0.000 0.750 163 E HN 0.252 nan 8.360 nan 0.000 0.477 164 K N -1.229 118.888 120.400 -0.472 0.000 2.244 164 K HA 0.075 4.395 4.320 -0.000 0.000 0.200 164 K C 0.695 176.824 176.600 -0.786 0.000 1.052 164 K CA 0.671 56.507 56.287 -0.752 0.000 0.980 164 K CB 0.377 32.157 32.500 -1.200 0.000 0.838 164 K HN 0.040 nan 8.250 nan 0.000 0.481 165 F N -0.910 118.995 119.950 -0.074 0.000 2.784 165 F HA 0.415 4.942 4.527 -0.000 0.000 0.323 165 F C 0.449 176.204 175.800 -0.075 0.000 1.085 165 F CA -0.260 57.706 58.000 -0.056 0.000 1.196 165 F CB 0.477 39.465 39.000 -0.020 0.000 1.053 165 F HN -0.031 nan 8.300 nan 0.000 0.578 166 G N 2.304 111.073 108.800 -0.051 0.000 3.396 166 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.682 166 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.682 166 G C -0.710 174.257 174.900 0.111 0.000 0.924 166 G CA -0.838 44.206 45.100 -0.093 0.000 0.770 166 G HN 0.214 nan 8.290 nan 0.000 0.484 167 I N 2.917 123.650 120.570 0.272 0.000 2.325 167 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 167 I C 1.577 177.791 176.117 0.160 0.000 1.019 167 I CA -0.808 60.625 61.300 0.221 0.000 1.302 167 I CB 1.405 39.536 38.000 0.218 0.000 1.401 167 I HN 0.344 nan 8.210 nan 0.000 0.485 168 V N 4.323 124.298 119.914 0.102 0.000 2.398 168 V HA 0.068 4.188 4.120 -0.000 0.000 0.236 168 V C 0.720 176.846 176.094 0.053 0.000 1.054 168 V CA 1.001 63.344 62.300 0.071 0.000 1.060 168 V CB 0.162 32.017 31.823 0.053 0.000 0.707 168 V HN 0.718 nan 8.190 nan 0.000 0.480 169 S N -1.608 114.119 115.700 0.045 0.000 2.599 169 S HA 0.818 5.288 4.470 -0.000 0.000 0.287 169 S C -0.254 174.366 174.600 0.033 0.000 1.105 169 S CA -0.064 58.155 58.200 0.032 0.000 0.899 169 S CB 2.064 65.278 63.200 0.023 0.000 1.100 169 S HN 0.722 nan 8.310 nan 0.000 0.482 170 G N 0.727 109.541 108.800 0.025 0.000 2.667 170 G HA2 0.604 4.564 3.960 -0.000 0.000 0.294 170 G HA3 0.604 4.564 3.960 -0.000 0.000 0.294 170 G C -1.902 173.007 174.900 0.016 0.000 1.467 170 G CA -0.597 44.517 45.100 0.024 0.000 0.852 170 G HN 0.511 nan 8.290 nan 0.000 0.521 171 M N 2.156 121.764 119.600 0.013 0.000 2.378 171 M HA 0.488 4.968 4.480 -0.000 0.000 0.289 171 M C -0.936 175.368 176.300 0.006 0.000 1.136 171 M CA -0.942 54.362 55.300 0.008 0.000 0.917 171 M CB 2.685 35.287 32.600 0.004 0.000 1.669 171 M HN 0.592 nan 8.290 nan 0.000 0.461 172 L N 0.069 121.296 121.223 0.006 0.000 2.354 172 L HA 0.871 5.211 4.340 -0.000 0.000 0.269 172 L C -1.215 175.659 176.870 0.006 0.000 1.005 172 L CA -0.373 54.469 54.840 0.005 0.000 0.819 172 L CB 1.630 43.694 42.059 0.009 0.000 1.311 172 L HN 0.601 nan 8.230 nan 0.000 0.423 173 T N 1.184 115.739 114.554 0.002 0.000 2.879 173 T HA 0.426 4.776 4.350 -0.000 0.000 0.290 173 T C -0.211 174.499 174.700 0.017 0.000 0.993 173 T CA -0.243 61.860 62.100 0.006 0.000 0.975 173 T CB 1.587 70.449 68.868 -0.009 0.000 0.981 173 T HN 0.816 nan 8.240 nan 0.000 0.439 174 T N 2.805 117.391 114.554 0.053 0.000 2.758 174 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 174 T C -0.367 174.384 174.700 0.086 0.000 0.981 174 T CA -0.501 61.660 62.100 0.101 0.000 0.965 174 T CB 0.285 69.285 68.868 0.221 0.000 0.927 174 T HN 0.322 nan 8.240 nan 0.000 0.448 175 V N 7.774 127.703 119.914 0.026 0.000 2.339 175 V HA 0.309 4.429 4.120 -0.000 0.000 0.261 175 V C 0.270 176.376 176.094 0.020 0.000 1.058 175 V CA -0.688 61.618 62.300 0.009 0.000 0.897 175 V CB -0.064 31.729 31.823 -0.050 0.000 1.052 175 V HN 0.805 nan 8.190 nan 0.000 0.480 176 H N 2.944 121.985 119.070 -0.049 0.000 2.469 176 H HA 0.473 5.029 4.556 -0.000 0.000 0.342 176 H C 0.105 175.389 175.328 -0.074 0.000 1.115 176 H CA -0.322 55.684 56.048 -0.069 0.000 1.204 176 H CB 2.117 31.873 29.762 -0.009 0.000 1.492 176 H HN 0.564 nan 8.280 nan 0.000 0.499 177 S N 2.971 118.686 115.700 0.024 0.000 2.589 177 S HA 0.058 4.528 4.470 -0.000 0.000 0.265 177 S C -0.433 174.235 174.600 0.113 0.000 1.342 177 S CA -0.371 57.787 58.200 -0.069 0.000 1.005 177 S CB 0.055 63.109 63.200 -0.243 0.000 0.909 177 S HN 0.486 nan 8.310 nan 0.000 0.555 178 Y N 0.078 120.443 120.300 0.107 0.000 2.314 178 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 178 Y C 0.711 176.664 175.900 0.088 0.000 1.266 178 Y CA -0.993 57.153 58.100 0.077 0.000 1.391 178 Y CB -0.387 38.094 38.460 0.034 0.000 1.306 178 Y HN 0.611 nan 8.280 nan 0.000 0.558 179 T N -2.291 112.451 114.554 0.312 0.000 2.864 179 T HA 0.312 4.662 4.350 -0.000 0.000 0.289 179 T C 0.193 174.996 174.700 0.172 0.000 1.082 179 T CA -1.090 61.143 62.100 0.221 0.000 1.009 179 T CB 1.180 70.137 68.868 0.148 0.000 1.234 179 T HN 0.587 nan 8.240 nan 0.000 0.526 180 N N 0.374 119.150 118.700 0.127 0.000 2.626 180 N HA -0.019 4.721 4.740 -0.000 0.000 0.193 180 N C 0.694 176.248 175.510 0.073 0.000 1.213 180 N CA 0.531 53.634 53.050 0.088 0.000 0.914 180 N CB -0.275 38.256 38.487 0.072 0.000 0.994 180 N HN 0.730 nan 8.380 nan 0.000 0.447 181 D N -0.471 119.982 120.400 0.088 0.000 2.354 181 D HA 0.046 4.686 4.640 -0.000 0.000 0.209 181 D C 0.652 177.055 176.300 0.173 0.000 1.015 181 D CA 0.346 54.414 54.000 0.114 0.000 0.867 181 D CB 0.585 41.453 40.800 0.114 0.000 0.933 181 D HN 0.232 nan 8.370 nan 0.000 0.520 182 Q N -0.377 119.481 119.800 0.098 0.000 2.204 182 Q HA 0.448 4.788 4.340 -0.000 0.000 0.175 182 Q C -0.196 175.827 176.000 0.039 0.000 1.020 182 Q CA -0.620 55.211 55.803 0.048 0.000 1.078 182 Q CB 0.836 29.577 28.738 0.005 0.000 1.228 182 Q HN -0.082 nan 8.270 nan 0.000 0.550 183 R N -0.010 120.479 120.500 -0.017 0.000 2.686 183 R HA 0.263 4.603 4.340 -0.000 0.000 0.286 183 R C 0.725 176.977 176.300 -0.080 0.000 0.969 183 R CA -0.352 55.734 56.100 -0.024 0.000 0.898 183 R CB 1.257 31.557 30.300 0.001 0.000 1.183 183 R HN 0.424 nan 8.270 nan 0.000 0.456 184 V N 1.735 121.604 119.914 -0.076 0.000 2.255 184 V HA -0.100 4.020 4.120 -0.000 0.000 0.247 184 V C 1.129 177.175 176.094 -0.080 0.000 1.051 184 V CA 1.663 63.903 62.300 -0.099 0.000 1.018 184 V CB -0.216 31.566 31.823 -0.068 0.000 0.641 184 V HN 0.462 nan 8.190 nan 0.000 0.445 185 L N -0.773 120.420 121.223 -0.051 0.000 2.350 185 L HA 0.452 4.792 4.340 -0.000 0.000 0.260 185 L C -0.952 175.901 176.870 -0.027 0.000 1.015 185 L CA -1.110 53.707 54.840 -0.039 0.000 0.821 185 L CB 1.793 43.834 42.059 -0.030 0.000 1.370 185 L HN 0.051 nan 8.230 nan 0.000 0.416 186 D N 3.132 123.518 120.400 -0.023 0.000 2.661 186 D HA 0.121 4.761 4.640 -0.000 0.000 0.244 186 D C -0.531 175.766 176.300 -0.005 0.000 1.196 186 D CA 1.117 55.108 54.000 -0.016 0.000 0.881 186 D CB 0.196 40.988 40.800 -0.014 0.000 1.141 186 D HN 0.207 nan 8.370 nan 0.000 0.530 187 L N 3.052 124.279 121.223 0.006 0.000 2.424 187 L HA 0.367 4.707 4.340 -0.000 0.000 0.258 187 L C -2.241 174.653 176.870 0.041 0.000 0.995 187 L CA -2.091 52.760 54.840 0.018 0.000 0.821 187 L CB 2.652 44.722 42.059 0.019 0.000 1.383 187 L HN 0.076 nan 8.230 nan 0.000 0.410 191 K N 0.621 121.143 120.400 0.203 0.000 2.152 191 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 191 K C 0.421 177.139 176.600 0.196 0.000 1.048 191 K CA 1.350 57.731 56.287 0.157 0.000 0.933 191 K CB 0.017 32.557 32.500 0.067 0.000 0.721 191 K HN 0.364 nan 8.250 nan 0.000 0.447 192 D N -0.002 120.593 120.400 0.324 0.000 2.317 192 D HA 0.071 4.711 4.640 -0.000 0.000 0.234 192 D C 0.750 177.017 176.300 -0.055 0.000 1.112 192 D CA -0.134 53.891 54.000 0.041 0.000 0.840 192 D CB 0.821 41.580 40.800 -0.069 0.000 1.078 192 D HN -0.071 nan 8.370 nan 0.000 0.486 193 L N 3.574 124.782 121.223 -0.026 0.000 2.362 193 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 193 L C 2.333 179.164 176.870 -0.066 0.000 1.134 193 L CA 0.563 55.384 54.840 -0.032 0.000 0.807 193 L CB -0.075 41.976 42.059 -0.012 0.000 0.927 193 L HN 0.282 nan 8.230 nan 0.000 0.447 194 R N 0.037 120.482 120.500 -0.092 0.000 2.090 194 R HA 0.024 4.364 4.340 -0.000 0.000 0.219 194 R C 2.079 178.292 176.300 -0.146 0.000 1.100 194 R CA 0.469 56.513 56.100 -0.093 0.000 0.991 194 R CB -0.204 30.052 30.300 -0.074 0.000 0.893 194 R HN 0.327 nan 8.270 nan 0.000 0.443 195 R N 0.812 121.155 120.500 -0.262 0.000 2.328 195 R HA 0.063 4.403 4.340 -0.000 0.000 0.207 195 R C 1.836 177.921 176.300 -0.358 0.000 1.056 195 R CA 0.713 56.582 56.100 -0.385 0.000 1.016 195 R CB -0.039 29.831 30.300 -0.717 0.000 0.872 195 R HN 0.152 nan 8.270 nan 0.000 0.471 196 A N 0.992 123.670 122.820 -0.236 0.000 2.119 196 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 196 A C 0.711 178.265 177.584 -0.050 0.000 1.152 196 A CA 0.411 52.404 52.037 -0.073 0.000 0.708 196 A CB 0.114 19.105 19.000 -0.014 0.000 0.805 196 A HN 0.006 nan 8.150 nan 0.000 0.460 197 R N -0.131 120.328 120.500 -0.069 0.000 2.531 197 R HA 0.477 4.817 4.340 -0.000 0.000 0.273 197 R C 0.307 176.574 176.300 -0.054 0.000 1.070 197 R CA 0.136 56.206 56.100 -0.050 0.000 1.112 197 R CB -0.154 30.119 30.300 -0.045 0.000 1.049 197 R HN 0.213 nan 8.270 nan 0.000 0.508 198 A N 1.680 124.471 122.820 -0.048 0.000 2.563 198 A HA 0.153 4.473 4.320 -0.000 0.000 0.256 198 A C 1.452 178.991 177.584 -0.076 0.000 1.056 198 A CA 0.760 52.759 52.037 -0.063 0.000 0.775 198 A CB -0.204 18.766 19.000 -0.049 0.000 0.973 198 A HN 0.841 nan 8.150 nan 0.000 0.516 199 A N 3.294 126.037 122.820 -0.128 0.000 1.908 199 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 199 A C 2.100 179.614 177.584 -0.117 0.000 1.181 199 A CA 2.053 53.992 52.037 -0.163 0.000 0.627 199 A CB -0.482 18.300 19.000 -0.364 0.000 0.818 199 A HN 1.808 nan 8.150 nan 0.000 0.445 200 A N -1.255 121.464 122.820 -0.168 0.000 2.307 200 A HA 0.464 4.784 4.320 -0.000 0.000 0.218 200 A C 1.310 178.905 177.584 0.018 0.000 1.228 200 A CA 0.756 52.782 52.037 -0.019 0.000 0.857 200 A CB 0.032 19.001 19.000 -0.051 0.000 0.897 200 A HN 0.354 nan 8.150 nan 0.000 0.495 201 V N -0.098 119.813 119.914 -0.006 0.000 3.604 201 V HA 0.160 4.280 4.120 -0.000 0.000 0.277 201 V C -0.020 176.078 176.094 0.006 0.000 1.399 201 V CA 0.128 62.428 62.300 -0.000 0.000 1.034 201 V CB -0.226 31.588 31.823 -0.016 0.000 0.824 201 V HN 0.485 nan 8.190 nan 0.000 0.439 202 N N -0.258 118.448 118.700 0.011 0.000 2.321 202 N HA 0.546 5.286 4.740 -0.000 0.000 0.290 202 N C -1.084 174.440 175.510 0.023 0.000 1.212 202 N CA -0.503 52.553 53.050 0.010 0.000 0.767 202 N CB 2.868 41.352 38.487 -0.005 0.000 1.494 202 N HN 0.028 nan 8.380 nan 0.000 0.479 203 I N 1.971 122.549 120.570 0.014 0.000 2.297 203 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 203 I C -0.238 175.882 176.117 0.004 0.000 1.033 203 I CA -0.271 61.038 61.300 0.015 0.000 1.253 203 I CB 0.540 38.545 38.000 0.009 0.000 1.396 203 I HN 0.249 nan 8.210 nan 0.000 0.476 204 I N 9.040 129.613 120.570 0.004 0.000 2.405 204 I HA 0.324 4.494 4.170 -0.000 0.000 0.280 204 I C -2.419 173.685 176.117 -0.020 0.000 1.027 204 I CA -1.961 59.331 61.300 -0.014 0.000 1.161 204 I CB 1.410 39.396 38.000 -0.023 0.000 1.300 204 I HN 0.217 nan 8.210 nan 0.000 0.463 205 P HA 0.255 nan 4.420 nan 0.000 0.275 205 P C -0.193 177.085 177.300 -0.036 0.000 1.227 205 P CA 0.111 63.198 63.100 -0.022 0.000 0.781 205 P CB 1.311 33.001 31.700 -0.018 0.000 0.906 206 T N -0.115 114.417 114.554 -0.037 0.000 2.647 206 T HA 0.502 4.852 4.350 -0.000 0.000 0.302 206 T C -0.962 173.716 174.700 -0.037 0.000 1.389 206 T CA -0.294 61.778 62.100 -0.047 0.000 1.037 206 T CB 0.240 69.064 68.868 -0.073 0.000 1.755 206 T HN 0.411 nan 8.240 nan 0.000 0.467 207 T N -0.494 114.037 114.554 -0.038 0.000 2.912 207 T HA 0.699 5.049 4.350 -0.000 0.000 0.280 207 T C -0.208 174.472 174.700 -0.033 0.000 0.989 207 T CA -0.464 61.620 62.100 -0.026 0.000 0.995 207 T CB 1.377 70.236 68.868 -0.015 0.000 1.077 207 T HN 0.746 nan 8.240 nan 0.000 0.531 208 T N -0.766 113.779 114.554 -0.015 0.000 2.916 208 T HA 0.560 4.910 4.350 -0.000 0.000 0.298 208 T C 1.394 176.096 174.700 0.004 0.000 1.031 208 T CA -0.025 62.072 62.100 -0.005 0.000 0.993 208 T CB 1.045 69.926 68.868 0.022 0.000 1.045 208 T HN 0.871 nan 8.240 nan 0.000 0.454 209 G N 2.109 110.913 108.800 0.007 0.000 2.448 209 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.219 209 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.219 209 G C 1.695 176.603 174.900 0.014 0.000 1.127 209 G CA 0.952 46.057 45.100 0.010 0.000 0.766 209 G HN 1.010 nan 8.290 nan 0.000 0.552 210 A N 1.190 124.022 122.820 0.019 0.000 2.024 210 A HA 0.228 4.547 4.320 -0.000 0.000 0.220 210 A C 2.792 180.381 177.584 0.009 0.000 1.164 210 A CA 2.045 54.090 52.037 0.013 0.000 0.643 210 A CB -0.693 18.315 19.000 0.013 0.000 0.806 210 A HN 0.804 nan 8.150 nan 0.000 0.451 211 A N -0.003 122.823 122.820 0.009 0.000 1.881 211 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 211 A C 2.111 179.697 177.584 0.003 0.000 1.215 211 A CA 2.219 54.260 52.037 0.006 0.000 0.648 211 A CB -0.419 18.584 19.000 0.005 0.000 0.832 211 A HN 0.565 nan 8.150 nan 0.000 0.455 212 K N -1.518 118.884 120.400 0.004 0.000 2.348 212 K HA 0.361 4.681 4.320 -0.000 0.000 0.194 212 K C 2.097 178.697 176.600 0.001 0.000 1.052 212 K CA 0.554 56.842 56.287 0.001 0.000 1.004 212 K CB 0.100 32.602 32.500 0.003 0.000 0.873 212 K HN 0.397 nan 8.250 nan 0.000 0.523 213 A N 1.320 124.142 122.820 0.004 0.000 1.969 213 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 213 A C 2.241 179.825 177.584 0.000 0.000 1.169 213 A CA 1.132 53.172 52.037 0.006 0.000 0.635 213 A CB -0.522 18.487 19.000 0.015 0.000 0.810 213 A HN 0.027 nan 8.150 nan 0.000 0.445 214 V N -0.098 119.814 119.914 -0.003 0.000 2.343 214 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 214 V C 3.006 179.089 176.094 -0.019 0.000 1.051 214 V CA 1.868 64.163 62.300 -0.009 0.000 1.036 214 V CB -1.215 30.603 31.823 -0.008 0.000 0.654 214 V HN 0.599 nan 8.190 nan 0.000 0.451 215 A N -0.593 122.215 122.820 -0.021 0.000 2.070 215 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 215 A C 2.219 179.786 177.584 -0.028 0.000 1.159 215 A CA 1.494 53.513 52.037 -0.031 0.000 0.656 215 A CB -0.475 18.510 19.000 -0.026 0.000 0.800 215 A HN 0.524 nan 8.150 nan 0.000 0.453 216 L N -0.371 120.841 121.223 -0.019 0.000 2.093 216 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 216 L C 2.514 179.371 176.870 -0.021 0.000 1.085 216 L CA 1.594 56.424 54.840 -0.017 0.000 0.755 216 L CB -0.261 41.791 42.059 -0.012 0.000 0.904 216 L HN 0.468 nan 8.230 nan 0.000 0.435 217 V N -4.581 115.322 119.914 -0.020 0.000 3.174 217 V HA 0.109 4.229 4.120 -0.000 0.000 0.254 217 V C 0.928 177.008 176.094 -0.023 0.000 1.120 217 V CA 0.051 62.340 62.300 -0.019 0.000 1.114 217 V CB 0.550 32.365 31.823 -0.013 0.000 0.756 217 V HN 0.070 nan 8.190 nan 0.000 0.467 218 V N 1.629 121.522 119.914 -0.034 0.000 2.383 218 V HA 0.364 4.484 4.120 -0.000 0.000 0.261 218 V C -1.683 174.364 176.094 -0.078 0.000 0.987 218 V CA -0.907 61.361 62.300 -0.054 0.000 0.853 218 V CB 0.835 32.624 31.823 -0.057 0.000 1.095 218 V HN 0.240 nan 8.190 nan 0.000 0.461 219 P HA -0.186 nan 4.420 nan 0.000 0.217 219 P C 1.336 178.581 177.300 -0.092 0.000 1.151 219 P CA 1.360 64.425 63.100 -0.059 0.000 0.849 219 P CB 0.339 32.017 31.700 -0.036 0.000 0.787 220 E N -1.160 118.956 120.200 -0.139 0.000 2.333 220 E HA -0.108 4.242 4.350 -0.000 0.000 0.200 220 E C 1.560 177.981 176.600 -0.298 0.000 1.010 220 E CA 0.633 56.899 56.400 -0.223 0.000 0.841 220 E CB -0.704 28.783 29.700 -0.355 0.000 0.757 220 E HN 0.116 nan 8.360 nan 0.000 0.508 221 V N 0.472 120.239 119.914 -0.244 0.000 3.483 221 V HA 0.036 4.156 4.120 -0.000 0.000 0.301 221 V C 0.428 176.471 176.094 -0.084 0.000 1.389 221 V CA -0.237 61.956 62.300 -0.178 0.000 1.101 221 V CB -0.178 31.548 31.823 -0.162 0.000 0.971 221 V HN 0.050 nan 8.190 nan 0.000 0.434 222 K N 0.531 120.889 120.400 -0.070 0.000 2.484 222 K HA 0.249 4.569 4.320 -0.000 0.000 0.280 222 K C 1.255 177.840 176.600 -0.026 0.000 1.013 222 K CA 1.113 57.377 56.287 -0.039 0.000 1.029 222 K CB 0.158 32.639 32.500 -0.032 0.000 0.902 222 K HN 0.452 nan 8.250 nan 0.000 0.481 223 G N 3.558 112.348 108.800 -0.016 0.000 2.184 223 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 223 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 223 G C 0.633 175.530 174.900 -0.004 0.000 0.975 223 G CA 0.756 45.851 45.100 -0.008 0.000 0.642 223 G HN 0.732 nan 8.290 nan 0.000 0.536 224 K N -0.858 119.537 120.400 -0.008 0.000 2.335 224 K HA 0.431 4.751 4.320 -0.000 0.000 0.195 224 K C 1.015 177.618 176.600 0.005 0.000 1.058 224 K CA 0.199 56.487 56.287 0.001 0.000 0.988 224 K CB 0.444 32.945 32.500 0.002 0.000 0.880 224 K HN 0.367 nan 8.250 nan 0.000 0.513 225 L N 0.899 122.122 121.223 -0.000 0.000 2.334 225 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 225 L C -0.647 176.224 176.870 0.003 0.000 1.020 225 L CA -0.843 53.999 54.840 0.004 0.000 0.812 225 L CB 1.393 43.454 42.059 0.003 0.000 1.264 225 L HN -0.035 nan 8.230 nan 0.000 0.439 226 D N -0.439 119.964 120.400 0.005 0.000 2.596 226 D HA 0.792 5.432 4.640 -0.000 0.000 0.262 226 D C -0.958 175.345 176.300 0.005 0.000 1.210 226 D CA -0.049 53.953 54.000 0.004 0.000 0.873 226 D CB 2.805 43.607 40.800 0.003 0.000 1.408 226 D HN 0.678 nan 8.370 nan 0.000 0.441 227 G N -0.526 108.277 108.800 0.005 0.000 2.495 227 G HA2 0.617 4.577 3.960 -0.000 0.000 0.294 227 G HA3 0.617 4.577 3.960 -0.000 0.000 0.294 227 G C -1.316 173.587 174.900 0.006 0.000 1.397 227 G CA -0.353 44.751 45.100 0.007 0.000 0.790 227 G HN 0.623 nan 8.290 nan 0.000 0.486 228 M N -1.372 118.232 119.600 0.008 0.000 2.813 228 M HA 0.901 5.381 4.480 -0.000 0.000 0.270 228 M C -0.880 175.426 176.300 0.011 0.000 1.267 228 M CA -1.102 54.200 55.300 0.004 0.000 0.822 228 M CB 1.825 34.424 32.600 -0.002 0.000 1.671 228 M HN 1.550 nan 8.290 nan 0.000 0.468 229 A N 0.992 123.813 122.820 0.001 0.000 2.384 229 A HA 0.939 5.259 4.320 -0.000 0.000 0.312 229 A C -1.223 176.360 177.584 -0.002 0.000 1.113 229 A CA -0.829 51.213 52.037 0.008 0.000 0.779 229 A CB 1.485 20.469 19.000 -0.028 0.000 1.307 229 A HN 0.844 nan 8.150 nan 0.000 0.436 230 I N 2.425 123.005 120.570 0.016 0.000 2.493 230 I HA 0.261 4.431 4.170 -0.000 0.000 0.279 230 I C -0.382 175.753 176.117 0.030 0.000 1.045 230 I CA -0.694 60.613 61.300 0.010 0.000 1.106 230 I CB 1.236 39.240 38.000 0.007 0.000 1.216 230 I HN 0.555 nan 8.210 nan 0.000 0.459 231 R N 4.921 125.433 120.500 0.020 0.000 2.389 231 R HA 0.454 4.794 4.340 -0.000 0.000 0.295 231 R C -0.310 176.032 176.300 0.071 0.000 1.075 231 R CA -0.240 55.892 56.100 0.053 0.000 1.005 231 R CB 1.359 31.678 30.300 0.032 0.000 0.987 231 R HN 0.481 nan 8.270 nan 0.000 0.452 232 V N 0.397 120.365 119.914 0.088 0.000 3.046 232 V HA 0.531 4.650 4.120 -0.000 0.000 0.316 232 V C -2.359 173.819 176.094 0.139 0.000 1.104 232 V CA -2.678 59.672 62.300 0.083 0.000 1.006 232 V CB 2.285 34.133 31.823 0.042 0.000 1.058 232 V HN 0.445 nan 8.190 nan 0.000 0.440 233 P HA 0.167 nan 4.420 nan 0.000 0.262 233 P C -0.181 177.192 177.300 0.123 0.000 1.647 233 P CA 0.524 63.779 63.100 0.259 0.000 0.865 233 P CB -0.882 30.924 31.700 0.178 0.000 1.834 234 T N -3.390 111.068 114.554 -0.160 0.000 2.841 234 T HA 0.392 4.742 4.350 -0.000 0.000 0.283 234 T C -2.112 172.101 174.700 -0.813 0.000 1.000 234 T CA -2.536 59.382 62.100 -0.303 0.000 0.977 234 T CB 2.337 71.104 68.868 -0.168 0.000 0.979 234 T HN -0.150 nan 8.240 nan 0.000 0.446 235 P HA 0.138 nan 4.420 nan 0.000 0.229 235 P C -0.203 176.885 177.300 -0.352 0.000 1.160 235 P CA 0.876 63.598 63.100 -0.629 0.000 0.777 235 P CB 0.151 31.741 31.700 -0.183 0.000 0.814 236 D N -1.923 118.312 120.400 -0.275 0.000 2.706 236 D HA 0.479 5.119 4.640 -0.000 0.000 0.227 236 D C -1.242 174.958 176.300 -0.166 0.000 1.233 236 D CA 0.356 54.252 54.000 -0.174 0.000 0.768 236 D CB 1.179 41.913 40.800 -0.110 0.000 1.490 236 D HN 0.131 nan 8.370 nan 0.000 0.458 237 G N 1.038 109.730 108.800 -0.179 0.000 3.233 237 G HA2 0.445 4.405 3.960 -0.000 0.000 0.686 237 G HA3 0.445 4.405 3.960 -0.000 0.000 0.686 237 G C -0.873 173.870 174.900 -0.262 0.000 1.153 237 G CA -0.174 44.827 45.100 -0.165 0.000 0.853 237 G HN 0.609 nan 8.290 nan 0.000 0.582 238 S N 0.382 115.827 115.700 -0.424 0.000 2.685 238 S HA 0.871 5.341 4.470 -0.000 0.000 0.282 238 S C -0.607 173.771 174.600 -0.370 0.000 1.159 238 S CA -0.619 57.244 58.200 -0.561 0.000 0.833 238 S CB 2.327 64.836 63.200 -1.152 0.000 1.151 238 S HN 1.514 nan 8.310 nan 0.000 0.485 239 I N 1.333 121.740 120.570 -0.272 0.000 2.610 239 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 239 I C -1.469 174.613 176.117 -0.059 0.000 1.163 239 I CA -0.126 61.011 61.300 -0.272 0.000 1.044 239 I CB 1.930 39.414 38.000 -0.860 0.000 1.251 239 I HN 0.583 nan 8.210 nan 0.000 0.424 240 T N 4.838 119.429 114.554 0.062 0.000 2.744 240 T HA 0.213 4.563 4.350 -0.000 0.000 0.291 240 T C -0.622 174.034 174.700 -0.074 0.000 0.957 240 T CA -0.141 61.983 62.100 0.041 0.000 1.002 240 T CB 0.721 69.622 68.868 0.055 0.000 0.919 240 T HN 0.444 nan 8.240 nan 0.000 0.468 241 D N 3.571 123.927 120.400 -0.073 0.000 2.443 241 D HA 0.311 4.951 4.640 -0.000 0.000 0.221 241 D C -0.843 175.429 176.300 -0.047 0.000 1.097 241 D CA -0.653 53.291 54.000 -0.092 0.000 0.865 241 D CB 0.396 41.138 40.800 -0.097 0.000 1.034 241 D HN 0.254 nan 8.370 nan 0.000 0.511 242 L N 3.340 124.542 121.223 -0.036 0.000 2.307 242 L HA 0.577 4.917 4.340 -0.000 0.000 0.284 242 L C -0.658 176.212 176.870 -0.001 0.000 1.023 242 L CA -0.097 54.740 54.840 -0.005 0.000 0.810 242 L CB 1.960 44.031 42.059 0.019 0.000 1.231 242 L HN 0.228 nan 8.230 nan 0.000 0.423 243 T N 5.277 119.833 114.554 0.003 0.000 2.833 243 T HA 0.610 4.960 4.350 -0.000 0.000 0.297 243 T C -0.753 173.958 174.700 0.018 0.000 1.015 243 T CA -0.438 61.664 62.100 0.005 0.000 0.963 243 T CB 1.038 69.903 68.868 -0.005 0.000 0.955 243 T HN 0.533 nan 8.240 nan 0.000 0.449 244 V N 1.874 121.805 119.914 0.028 0.000 2.769 244 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 244 V C -0.716 175.398 176.094 0.034 0.000 1.061 244 V CA -1.370 60.954 62.300 0.041 0.000 0.931 244 V CB 1.837 33.702 31.823 0.069 0.000 1.010 244 V HN 0.654 nan 8.190 nan 0.000 0.433 245 L N 3.990 125.234 121.223 0.037 0.000 2.257 245 L HA 0.730 5.070 4.340 -0.000 0.000 0.290 245 L C -0.248 176.652 176.870 0.049 0.000 1.044 245 L CA 0.163 55.022 54.840 0.030 0.000 0.810 245 L CB 1.196 43.271 42.059 0.026 0.000 1.193 245 L HN 0.715 nan 8.230 nan 0.000 0.425 246 V N 5.222 125.163 119.914 0.044 0.000 2.850 246 V HA 0.356 4.476 4.120 -0.000 0.000 0.315 246 V C 0.898 177.028 176.094 0.060 0.000 1.064 246 V CA -0.271 62.074 62.300 0.075 0.000 0.979 246 V CB 2.041 33.918 31.823 0.090 0.000 1.039 246 V HN 0.946 nan 8.190 nan 0.000 0.452 247 E N 1.611 121.858 120.200 0.079 0.000 2.033 247 E HA -0.003 4.347 4.350 -0.000 0.000 0.189 247 E C 0.086 176.718 176.600 0.053 0.000 0.979 247 E CA 0.767 57.201 56.400 0.057 0.000 0.802 247 E CB 0.152 29.881 29.700 0.049 0.000 0.763 247 E HN 0.506 nan 8.360 nan 0.000 0.449 248 K N 1.602 122.054 120.400 0.088 0.000 2.174 248 K HA 0.140 4.460 4.320 -0.000 0.000 0.275 248 K C -0.268 176.352 176.600 0.033 0.000 1.015 248 K CA -0.310 56.026 56.287 0.082 0.000 0.933 248 K CB 1.302 33.890 32.500 0.146 0.000 1.025 248 K HN -0.040 nan 8.250 nan 0.000 0.463 249 E N 1.583 121.786 120.200 0.004 0.000 2.392 249 E HA 0.023 4.373 4.350 -0.000 0.000 0.264 249 E C -0.715 175.827 176.600 -0.096 0.000 1.024 249 E CA 0.289 56.663 56.400 -0.044 0.000 0.903 249 E CB 0.586 30.273 29.700 -0.023 0.000 0.963 249 E HN 0.623 nan 8.360 nan 0.000 0.432 250 T N 0.738 115.188 114.554 -0.173 0.000 2.647 250 T HA 0.669 5.019 4.350 -0.000 0.000 0.295 250 T C -0.500 174.102 174.700 -0.162 0.000 1.126 250 T CA -0.541 61.411 62.100 -0.247 0.000 1.040 250 T CB 1.295 69.798 68.868 -0.607 0.000 1.472 250 T HN 0.604 nan 8.240 nan 0.000 0.500 251 T N -2.356 112.108 114.554 -0.151 0.000 2.864 251 T HA 0.558 4.908 4.350 -0.000 0.000 0.299 251 T C 0.986 175.651 174.700 -0.059 0.000 1.166 251 T CA -0.542 61.511 62.100 -0.079 0.000 1.007 251 T CB 1.200 70.046 68.868 -0.036 0.000 1.219 251 T HN 0.326 nan 8.240 nan 0.000 0.506 252 V N 1.126 121.028 119.914 -0.020 0.000 2.332 252 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 252 V C 2.650 178.777 176.094 0.055 0.000 1.055 252 V CA 2.249 64.562 62.300 0.021 0.000 1.038 252 V CB -1.094 30.744 31.823 0.025 0.000 0.651 252 V HN 0.922 nan 8.190 nan 0.000 0.450 253 E N 0.112 120.337 120.200 0.041 0.000 2.070 253 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 253 E C 2.238 178.878 176.600 0.066 0.000 1.004 253 E CA 1.758 58.192 56.400 0.056 0.000 0.805 253 E CB -0.302 29.420 29.700 0.036 0.000 0.744 253 E HN 0.698 nan 8.360 nan 0.000 0.451 254 E N 0.102 120.330 120.200 0.046 0.000 2.047 254 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 254 E C 2.041 178.722 176.600 0.135 0.000 0.987 254 E CA 1.053 57.499 56.400 0.077 0.000 0.799 254 E CB 0.130 29.865 29.700 0.058 0.000 0.752 254 E HN 0.070 nan 8.360 nan 0.000 0.449 255 V N 1.693 121.659 119.914 0.086 0.000 2.332 255 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 255 V C 1.846 178.053 176.094 0.188 0.000 1.055 255 V CA 2.287 64.685 62.300 0.164 0.000 1.038 255 V CB -0.731 31.144 31.823 0.086 0.000 0.651 255 V HN 0.339 nan 8.190 nan 0.000 0.450 256 N N -0.015 118.814 118.700 0.216 0.000 2.188 256 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 256 N C 1.922 177.530 175.510 0.163 0.000 1.018 256 N CA 1.108 54.341 53.050 0.306 0.000 0.858 256 N CB -0.279 38.427 38.487 0.365 0.000 0.989 256 N HN 0.496 nan 8.380 nan 0.000 0.426 257 A N 0.829 123.703 122.820 0.089 0.000 1.898 257 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 257 A C 2.350 179.909 177.584 -0.042 0.000 1.181 257 A CA 1.198 53.237 52.037 0.003 0.000 0.620 257 A CB -0.956 18.057 19.000 0.021 0.000 0.819 257 A HN 0.220 nan 8.150 nan 0.000 0.442 258 V N -0.487 119.430 119.914 0.006 0.000 2.407 258 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 258 V C 2.269 178.292 176.094 -0.120 0.000 1.055 258 V CA 2.499 64.776 62.300 -0.038 0.000 1.049 258 V CB -0.503 31.324 31.823 0.006 0.000 0.662 258 V HN 0.492 nan 8.190 nan 0.000 0.455 259 M N -0.055 119.438 119.600 -0.180 0.000 2.132 259 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 259 M C 2.218 178.364 176.300 -0.257 0.000 1.065 259 M CA 2.179 57.272 55.300 -0.346 0.000 1.122 259 M CB -1.293 30.743 32.600 -0.939 0.000 1.365 259 M HN 0.421 nan 8.290 nan 0.000 0.411 260 K N 0.341 120.551 120.400 -0.317 0.000 2.063 260 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 260 K C 1.781 178.201 176.600 -0.300 0.000 1.048 260 K CA 1.686 57.624 56.287 -0.581 0.000 0.928 260 K CB 0.018 32.040 32.500 -0.798 0.000 0.713 260 K HN 0.364 nan 8.250 nan 0.000 0.442 261 E N -0.074 120.004 120.200 -0.204 0.000 2.058 261 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 261 E C 1.971 178.506 176.600 -0.109 0.000 0.997 261 E CA 1.368 57.688 56.400 -0.133 0.000 0.801 261 E CB -0.186 29.453 29.700 -0.102 0.000 0.746 261 E HN 0.429 nan 8.360 nan 0.000 0.450 262 A N 1.054 123.806 122.820 -0.113 0.000 1.883 262 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 262 A C 2.471 180.021 177.584 -0.058 0.000 1.186 262 A CA 2.367 54.354 52.037 -0.084 0.000 0.624 262 A CB -1.280 17.662 19.000 -0.096 0.000 0.822 262 A HN 0.447 nan 8.150 nan 0.000 0.444 263 T N -2.180 112.335 114.554 -0.065 0.000 2.962 263 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 263 T C 1.420 176.115 174.700 -0.007 0.000 1.088 263 T CA 1.611 63.700 62.100 -0.019 0.000 1.127 263 T CB -0.321 68.553 68.868 0.010 0.000 0.883 263 T HN 0.647 nan 8.240 nan 0.000 0.493 264 E N 0.632 120.807 120.200 -0.042 0.000 2.318 264 E HA 0.241 4.591 4.350 -0.000 0.000 0.193 264 E C 1.815 178.405 176.600 -0.016 0.000 0.998 264 E CA 0.389 56.773 56.400 -0.027 0.000 0.859 264 E CB 0.047 29.714 29.700 -0.056 0.000 0.812 264 E HN 0.687 nan 8.360 nan 0.000 0.492 265 G N 0.464 109.250 108.800 -0.024 0.000 3.198 265 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.203 265 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.203 265 G C 0.941 175.837 174.900 -0.008 0.000 1.950 265 G CA -0.254 44.835 45.100 -0.018 0.000 0.798 265 G HN -0.051 nan 8.290 nan 0.000 0.720 266 R N -0.316 120.175 120.500 -0.015 0.000 2.117 266 R HA 0.022 4.362 4.340 -0.000 0.000 0.243 266 R C 2.087 178.389 176.300 0.004 0.000 1.143 266 R CA 1.131 57.226 56.100 -0.008 0.000 0.968 266 R CB -0.388 29.902 30.300 -0.017 0.000 0.863 266 R HN 0.364 nan 8.270 nan 0.000 0.444 267 L N 1.003 122.229 121.223 0.005 0.000 2.611 267 L HA 0.117 4.457 4.340 -0.000 0.000 0.229 267 L C 0.604 177.509 176.870 0.059 0.000 1.137 267 L CA -0.138 54.718 54.840 0.026 0.000 0.901 267 L CB -0.095 41.971 42.059 0.012 0.000 1.098 267 L HN 0.050 nan 8.230 nan 0.000 0.456 268 K N 0.825 121.257 120.400 0.054 0.000 2.524 268 K HA 0.083 4.403 4.320 -0.000 0.000 0.279 268 K C 1.320 178.003 176.600 0.137 0.000 0.993 268 K CA 1.062 57.403 56.287 0.090 0.000 1.030 268 K CB 0.326 32.861 32.500 0.059 0.000 0.891 268 K HN 0.222 nan 8.250 nan 0.000 0.488 269 G N 3.384 112.334 108.800 0.250 0.000 2.196 269 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.268 269 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.268 269 G C 0.622 175.708 174.900 0.310 0.000 0.975 269 G CA 0.803 46.068 45.100 0.275 0.000 0.648 269 G HN 0.641 nan 8.290 nan 0.000 0.538 270 I N -0.590 120.160 120.570 0.298 0.000 3.366 270 I HA 0.334 4.504 4.170 -0.000 0.000 0.267 270 I C 0.536 176.822 176.117 0.281 0.000 1.149 270 I CA 0.147 61.591 61.300 0.241 0.000 1.436 270 I CB 0.235 38.304 38.000 0.115 0.000 1.379 270 I HN -0.033 nan 8.210 nan 0.000 0.460 271 I N 1.638 122.300 120.570 0.153 0.000 2.362 271 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 271 I C 0.414 176.423 176.117 -0.181 0.000 0.994 271 I CA -0.137 61.179 61.300 0.028 0.000 1.158 271 I CB 0.757 38.784 38.000 0.045 0.000 1.315 271 I HN 0.000 nan 8.210 nan 0.000 0.451 272 G N 5.155 113.586 108.800 -0.614 0.000 2.522 272 G HA2 0.379 4.339 3.960 -0.000 0.000 0.304 272 G HA3 0.379 4.339 3.960 -0.000 0.000 0.304 272 G C -1.736 173.061 174.900 -0.171 0.000 1.210 272 G CA -0.195 44.389 45.100 -0.859 0.000 0.960 272 G HN 0.492 nan 8.290 nan 0.000 0.497 273 Y N 0.783 120.983 120.300 -0.167 0.000 2.361 273 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 273 Y C -0.423 175.505 175.900 0.048 0.000 0.965 273 Y CA -1.122 57.003 58.100 0.043 0.000 1.091 273 Y CB 1.752 40.236 38.460 0.040 0.000 1.182 273 Y HN 0.587 nan 8.280 nan 0.000 0.450 274 N N 3.575 122.078 118.700 -0.327 0.000 2.229 274 N HA 0.271 5.011 4.740 -0.000 0.000 0.298 274 N C -1.616 173.733 175.510 -0.268 0.000 1.114 274 N CA -0.472 52.471 53.050 -0.179 0.000 0.776 274 N CB 2.004 40.438 38.487 -0.088 0.000 1.501 274 N HN 0.835 nan 8.380 nan 0.000 0.474 275 D N 0.326 120.678 120.400 -0.079 0.000 2.692 275 D HA 0.223 4.863 4.640 -0.000 0.000 0.290 275 D C -0.651 175.649 176.300 0.001 0.000 1.455 275 D CA -0.079 53.903 54.000 -0.031 0.000 0.796 275 D CB 0.206 41.053 40.800 0.079 0.000 1.131 275 D HN 0.382 nan 8.370 nan 0.000 0.467 276 E N 1.043 121.236 120.200 -0.011 0.000 2.263 276 E HA 0.343 4.693 4.350 -0.000 0.000 0.264 276 E C -2.446 174.148 176.600 -0.010 0.000 0.923 276 E CA -2.214 54.182 56.400 -0.007 0.000 0.802 276 E CB 2.295 31.988 29.700 -0.012 0.000 1.228 276 E HN -0.036 nan 8.360 nan 0.000 0.417 277 P HA 0.136 nan 4.420 nan 0.000 0.237 277 P C -0.227 177.058 177.300 -0.025 0.000 1.788 277 P CA 0.080 63.182 63.100 0.003 0.000 1.061 277 P CB -0.742 30.962 31.700 0.005 0.000 1.967 278 I N 0.499 121.033 120.570 -0.060 0.000 2.797 278 I HA 0.629 4.799 4.170 -0.000 0.000 0.310 278 I C 0.271 176.254 176.117 -0.224 0.000 0.990 278 I CA -1.171 60.020 61.300 -0.182 0.000 1.228 278 I CB 1.552 39.358 38.000 -0.323 0.000 1.406 278 I HN -0.007 nan 8.210 nan 0.000 0.534 279 V N 0.412 120.120 119.914 -0.343 0.000 3.164 279 V HA 0.485 4.605 4.120 -0.000 0.000 0.313 279 V C 1.179 176.880 176.094 -0.654 0.000 1.188 279 V CA 0.056 62.163 62.300 -0.321 0.000 1.058 279 V CB 0.939 32.710 31.823 -0.088 0.000 1.110 279 V HN 1.010 nan 8.190 nan 0.000 0.453 280 S N 0.610 116.069 115.700 -0.402 0.000 2.383 280 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 280 S C 1.928 176.372 174.600 -0.261 0.000 1.030 280 S CA 1.982 59.989 58.200 -0.321 0.000 1.002 280 S CB -1.220 62.008 63.200 0.046 0.000 0.829 280 S HN 1.785 nan 8.310 nan 0.000 0.467 281 S N 1.958 117.543 115.700 -0.191 0.000 2.442 281 S HA -0.122 4.348 4.470 -0.000 0.000 0.236 281 S C 1.225 175.723 174.600 -0.170 0.000 1.007 281 S CA 1.109 59.218 58.200 -0.152 0.000 0.965 281 S CB -0.598 62.534 63.200 -0.113 0.000 0.773 281 S HN 0.523 nan 8.310 nan 0.000 0.504 282 D N 1.883 122.142 120.400 -0.235 0.000 2.317 282 D HA 0.071 4.711 4.640 -0.000 0.000 0.211 282 D C 1.583 177.764 176.300 -0.199 0.000 0.966 282 D CA 0.869 54.741 54.000 -0.213 0.000 0.876 282 D CB -0.190 40.462 40.800 -0.247 0.000 0.927 282 D HN 0.759 nan 8.370 nan 0.000 0.519 283 I N -2.190 118.235 120.570 -0.243 0.000 3.883 283 I HA 0.195 4.365 4.170 -0.000 0.000 0.326 283 I C 0.591 176.691 176.117 -0.030 0.000 1.283 283 I CA -0.243 60.978 61.300 -0.132 0.000 1.161 283 I CB -0.098 37.798 38.000 -0.172 0.000 1.012 283 I HN -0.265 nan 8.210 nan 0.000 0.421 284 I N 3.300 123.833 120.570 -0.062 0.000 2.517 284 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 284 I C 1.411 177.513 176.117 -0.025 0.000 1.106 284 I CA 0.958 62.245 61.300 -0.022 0.000 1.402 284 I CB 0.360 38.311 38.000 -0.081 0.000 1.399 284 I HN 0.572 nan 8.210 nan 0.000 0.535 285 G N 3.417 112.214 108.800 -0.006 0.000 2.195 285 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.224 285 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.224 285 G C 0.323 175.179 174.900 -0.073 0.000 0.990 285 G CA 0.033 44.990 45.100 -0.239 0.000 0.639 285 G HN 0.699 nan 8.290 nan 0.000 0.514 286 T N -0.857 113.770 114.554 0.122 0.000 2.898 286 T HA 0.504 4.854 4.350 -0.000 0.000 0.301 286 T C 1.529 176.392 174.700 0.271 0.000 1.049 286 T CA 1.082 63.285 62.100 0.171 0.000 1.095 286 T CB 1.524 70.549 68.868 0.262 0.000 0.976 286 T HN 0.925 nan 8.240 nan 0.000 0.539 287 T N -1.683 112.876 114.554 0.008 0.000 3.060 287 T HA 0.262 4.612 4.350 -0.000 0.000 0.249 287 T C 0.287 174.935 174.700 -0.087 0.000 1.079 287 T CA -0.550 61.507 62.100 -0.071 0.000 1.013 287 T CB -0.420 68.335 68.868 -0.188 0.000 0.975 287 T HN 0.474 nan 8.240 nan 0.000 0.518 288 F N 2.380 122.398 119.950 0.114 0.000 2.496 288 F HA 0.371 4.898 4.527 -0.000 0.000 0.344 288 F C 1.885 177.755 175.800 0.115 0.000 1.155 288 F CA -0.534 57.528 58.000 0.103 0.000 1.302 288 F CB 0.506 39.582 39.000 0.127 0.000 1.159 288 F HN -0.036 nan 8.300 nan 0.000 0.595 289 S N 0.251 116.133 115.700 0.304 0.000 2.436 289 S HA 0.224 4.694 4.470 -0.000 0.000 0.228 289 S C 0.713 175.426 174.600 0.188 0.000 1.014 289 S CA 0.857 59.171 58.200 0.190 0.000 0.950 289 S CB -0.186 63.080 63.200 0.110 0.000 0.784 289 S HN 0.911 nan 8.310 nan 0.000 0.504 290 G N 0.165 109.105 108.800 0.233 0.000 2.673 290 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 290 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 290 G C -1.758 173.231 174.900 0.149 0.000 1.450 290 G CA -0.821 44.400 45.100 0.202 0.000 0.837 290 G HN 0.166 nan 8.290 nan 0.000 0.505 291 I N 1.311 121.988 120.570 0.179 0.000 2.448 291 I HA 0.265 4.435 4.170 -0.000 0.000 0.281 291 I C -0.708 175.498 176.117 0.150 0.000 1.027 291 I CA -0.624 60.715 61.300 0.065 0.000 1.111 291 I CB 1.871 39.927 38.000 0.094 0.000 1.236 291 I HN 0.483 nan 8.210 nan 0.000 0.452 292 F N 6.305 126.231 119.950 -0.040 0.000 2.533 292 F HA 0.120 4.647 4.527 -0.000 0.000 0.378 292 F C 0.572 176.291 175.800 -0.134 0.000 1.070 292 F CA 0.020 57.989 58.000 -0.052 0.000 1.172 292 F CB 0.328 39.315 39.000 -0.023 0.000 1.085 292 F HN 0.408 nan 8.300 nan 0.000 0.552 293 D N 5.655 125.705 120.400 -0.583 0.000 2.411 293 D HA 0.251 4.891 4.640 -0.000 0.000 0.225 293 D C 0.771 176.666 176.300 -0.674 0.000 1.156 293 D CA 0.183 53.935 54.000 -0.413 0.000 0.874 293 D CB 1.444 42.161 40.800 -0.139 0.000 1.034 293 D HN 0.715 nan 8.370 nan 0.000 0.502 294 A N 2.757 125.264 122.820 -0.522 0.000 2.067 294 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 294 A C 1.960 179.461 177.584 -0.140 0.000 1.158 294 A CA 1.610 53.484 52.037 -0.272 0.000 0.661 294 A CB -0.491 18.416 19.000 -0.155 0.000 0.801 294 A HN 0.608 nan 8.150 nan 0.000 0.452 295 T N -2.704 111.771 114.554 -0.132 0.000 3.085 295 T HA 0.134 4.484 4.350 -0.000 0.000 0.263 295 T C 1.410 176.063 174.700 -0.078 0.000 1.127 295 T CA 1.178 63.240 62.100 -0.063 0.000 1.103 295 T CB -0.367 68.484 68.868 -0.028 0.000 0.921 295 T HN 0.390 nan 8.240 nan 0.000 0.510 296 I N 0.819 121.303 120.570 -0.143 0.000 3.854 296 I HA 0.098 4.268 4.170 -0.000 0.000 0.312 296 I C 0.465 176.504 176.117 -0.131 0.000 1.273 296 I CA -0.168 61.046 61.300 -0.143 0.000 1.298 296 I CB -0.021 37.861 38.000 -0.198 0.000 1.071 296 I HN 0.113 nan 8.210 nan 0.000 0.428 297 T N 2.797 117.271 114.554 -0.134 0.000 2.905 297 T HA -0.011 4.339 4.350 -0.000 0.000 0.299 297 T C -0.049 174.636 174.700 -0.025 0.000 1.024 297 T CA 0.622 62.690 62.100 -0.054 0.000 1.151 297 T CB 0.073 68.968 68.868 0.046 0.000 0.987 297 T HN 0.343 nan 8.240 nan 0.000 0.535 298 N N 1.185 119.872 118.700 -0.021 0.000 2.405 298 N HA 0.532 5.272 4.740 -0.000 0.000 0.274 298 N C -1.913 173.581 175.510 -0.026 0.000 1.170 298 N CA -0.648 52.388 53.050 -0.023 0.000 0.848 298 N CB 1.666 40.135 38.487 -0.030 0.000 1.629 298 N HN 0.296 nan 8.380 nan 0.000 0.481 299 V N 3.270 123.165 119.914 -0.031 0.000 2.638 299 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 299 V C -0.707 175.366 176.094 -0.035 0.000 1.052 299 V CA -0.716 61.558 62.300 -0.043 0.000 0.885 299 V CB 1.788 33.571 31.823 -0.066 0.000 0.999 299 V HN 0.557 nan 8.190 nan 0.000 0.424 300 I N 3.456 124.007 120.570 -0.032 0.000 2.389 300 I HA 0.531 4.701 4.170 -0.000 0.000 0.288 300 I C 1.016 177.118 176.117 -0.026 0.000 0.999 300 I CA 0.135 61.420 61.300 -0.025 0.000 1.129 300 I CB 0.949 38.937 38.000 -0.020 0.000 1.288 300 I HN 0.956 nan 8.210 nan 0.000 0.444 301 G N 4.875 113.661 108.800 -0.023 0.000 2.273 301 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.280 301 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.280 301 G C 1.121 176.004 174.900 -0.028 0.000 1.047 301 G CA 0.745 45.833 45.100 -0.021 0.000 0.869 301 G HN 1.489 nan 8.290 nan 0.000 0.502 302 G N -0.792 107.985 108.800 -0.039 0.000 2.300 302 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.267 302 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.267 302 G C 1.113 175.972 174.900 -0.069 0.000 0.980 302 G CA 1.833 46.900 45.100 -0.055 0.000 0.635 302 G HN 1.060 nan 8.290 nan 0.000 0.552 303 K N -1.574 118.796 120.400 -0.050 0.000 2.511 303 K HA 0.353 4.673 4.320 -0.000 0.000 0.209 303 K C 0.233 176.812 176.600 -0.035 0.000 1.301 303 K CA -0.380 55.881 56.287 -0.045 0.000 0.967 303 K CB 0.745 33.233 32.500 -0.020 0.000 1.109 303 K HN 0.227 nan 8.250 nan 0.000 0.561 304 L N 2.466 123.671 121.223 -0.030 0.000 2.261 304 L HA 0.291 4.631 4.340 -0.000 0.000 0.289 304 L C -0.796 176.057 176.870 -0.028 0.000 1.059 304 L CA -0.394 54.435 54.840 -0.020 0.000 0.816 304 L CB 1.336 43.387 42.059 -0.014 0.000 1.191 304 L HN -0.180 nan 8.230 nan 0.000 0.431 305 V N 5.617 125.518 119.914 -0.021 0.000 2.680 305 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 305 V C -0.849 175.244 176.094 -0.001 0.000 1.052 305 V CA -0.724 61.564 62.300 -0.020 0.000 0.908 305 V CB 1.833 33.632 31.823 -0.040 0.000 1.001 305 V HN 0.878 nan 8.190 nan 0.000 0.431 306 K N 4.655 125.049 120.400 -0.009 0.000 2.221 306 K HA 0.808 5.128 4.320 -0.000 0.000 0.258 306 K C -1.952 174.639 176.600 -0.017 0.000 0.944 306 K CA -0.569 55.707 56.287 -0.018 0.000 0.823 306 K CB 2.092 34.567 32.500 -0.041 0.000 1.113 306 K HN 0.668 nan 8.250 nan 0.000 0.431 307 V N 2.045 121.947 119.914 -0.019 0.000 3.007 307 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 307 V C -1.448 174.571 176.094 -0.126 0.000 1.120 307 V CA -0.586 61.694 62.300 -0.033 0.000 0.980 307 V CB 2.088 34.005 31.823 0.156 0.000 1.033 307 V HN 0.992 nan 8.190 nan 0.000 0.429 308 A N 2.509 125.161 122.820 -0.279 0.000 2.422 308 A HA 0.861 5.181 4.320 -0.000 0.000 0.302 308 A C -0.835 176.570 177.584 -0.299 0.000 1.041 308 A CA -0.427 51.439 52.037 -0.285 0.000 0.708 308 A CB 2.078 20.861 19.000 -0.361 0.000 1.257 308 A HN 0.889 nan 8.150 nan 0.000 0.414 309 S N 1.405 116.999 115.700 -0.176 0.000 2.605 309 S HA 0.638 5.108 4.470 -0.000 0.000 0.308 309 S C -1.189 173.455 174.600 0.074 0.000 1.113 309 S CA -0.353 57.828 58.200 -0.031 0.000 1.049 309 S CB 0.265 63.495 63.200 0.051 0.000 1.001 309 S HN 0.550 nan 8.310 nan 0.000 0.480 310 W N 4.132 125.500 121.300 0.113 0.000 2.283 310 W HA 0.610 5.270 4.660 -0.000 0.000 0.341 310 W C -0.435 176.287 176.519 0.340 0.000 1.206 310 W CA -0.181 57.257 57.345 0.154 0.000 1.294 310 W CB 0.855 30.339 29.460 0.041 0.000 1.154 310 W HN 0.697 nan 8.180 nan 0.000 0.613 311 Y N -0.770 119.725 120.300 0.324 0.000 2.521 311 Y HA 0.219 4.769 4.550 -0.000 0.000 0.326 311 Y C -1.312 174.688 175.900 0.167 0.000 1.176 311 Y CA -2.156 56.075 58.100 0.218 0.000 1.079 311 Y CB 0.404 38.960 38.460 0.160 0.000 1.341 311 Y HN 0.299 nan 8.280 nan 0.000 0.456 312 D N 3.348 123.909 120.400 0.268 0.000 2.422 312 D HA 0.081 4.721 4.640 -0.000 0.000 0.227 312 D C 0.740 177.172 176.300 0.220 0.000 1.190 312 D CA 0.019 54.123 54.000 0.174 0.000 0.905 312 D CB 0.479 41.433 40.800 0.256 0.000 1.034 312 D HN 0.798 nan 8.370 nan 0.000 0.507 313 N N 3.218 121.953 118.700 0.058 0.000 2.348 313 N HA -0.207 4.533 4.740 -0.000 0.000 0.185 313 N C 0.726 176.349 175.510 0.189 0.000 1.019 313 N CA 1.038 54.175 53.050 0.145 0.000 0.880 313 N CB 0.156 38.572 38.487 -0.118 0.000 0.965 313 N HN 0.562 nan 8.380 nan 0.000 0.437 314 E N -0.443 119.878 120.200 0.200 0.000 2.079 314 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 314 E C 1.491 178.221 176.600 0.217 0.000 0.961 314 E CA 0.295 56.825 56.400 0.217 0.000 0.823 314 E CB -0.238 29.621 29.700 0.266 0.000 0.789 314 E HN 0.219 nan 8.360 nan 0.000 0.459 315 Y N 1.482 121.818 120.300 0.060 0.000 2.184 315 Y HA -0.056 4.494 4.550 -0.000 0.000 0.290 315 Y C 2.340 178.275 175.900 0.059 0.000 1.129 315 Y CA 1.742 59.830 58.100 -0.022 0.000 1.144 315 Y CB -0.566 37.839 38.460 -0.092 0.000 0.995 315 Y HN 0.044 nan 8.280 nan 0.000 0.513 316 G N -1.239 107.687 108.800 0.210 0.000 2.446 316 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.217 316 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.217 316 G C 1.609 176.570 174.900 0.101 0.000 1.168 316 G CA 1.134 46.330 45.100 0.161 0.000 0.771 316 G HN 0.533 nan 8.290 nan 0.000 0.551 317 Y N 2.039 122.370 120.300 0.052 0.000 2.145 317 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 317 Y C 3.134 179.011 175.900 -0.037 0.000 1.145 317 Y CA 1.898 60.013 58.100 0.026 0.000 1.148 317 Y CB -0.184 38.319 38.460 0.072 0.000 0.981 317 Y HN 0.230 nan 8.280 nan 0.000 0.507 318 S N 0.570 116.270 115.700 -0.001 0.000 2.399 318 S HA -0.204 4.266 4.470 -0.000 0.000 0.231 318 S C 1.760 176.209 174.600 -0.250 0.000 1.022 318 S CA 1.196 59.318 58.200 -0.130 0.000 0.983 318 S CB -0.414 62.725 63.200 -0.102 0.000 0.803 318 S HN 0.562 nan 8.310 nan 0.000 0.480 319 N N 1.139 119.655 118.700 -0.306 0.000 2.120 319 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 319 N C 1.786 177.165 175.510 -0.219 0.000 1.024 319 N CA 0.868 53.747 53.050 -0.286 0.000 0.852 319 N CB -0.148 38.164 38.487 -0.291 0.000 1.003 319 N HN 0.226 nan 8.380 nan 0.000 0.424 320 R N 0.901 121.261 120.500 -0.234 0.000 2.096 320 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 320 R C 2.231 178.364 176.300 -0.278 0.000 1.127 320 R CA 0.404 56.362 56.100 -0.236 0.000 0.968 320 R CB -1.067 29.077 30.300 -0.260 0.000 0.861 320 R HN 0.130 nan 8.270 nan 0.000 0.440 321 V N 0.606 120.303 119.914 -0.361 0.000 2.407 321 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 321 V C 2.445 178.437 176.094 -0.169 0.000 1.055 321 V CA 1.413 63.545 62.300 -0.280 0.000 1.049 321 V CB -0.331 31.341 31.823 -0.251 0.000 0.662 321 V HN 0.017 nan 8.190 nan 0.000 0.455 322 V N -0.094 119.728 119.914 -0.154 0.000 2.548 322 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 322 V C 2.206 178.236 176.094 -0.106 0.000 1.055 322 V CA 1.782 64.017 62.300 -0.109 0.000 1.065 322 V CB -0.666 31.095 31.823 -0.102 0.000 0.681 322 V HN 0.518 nan 8.190 nan 0.000 0.462 323 D N 0.421 120.749 120.400 -0.120 0.000 2.097 323 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 323 D C 2.329 178.568 176.300 -0.102 0.000 0.989 323 D CA 1.968 55.908 54.000 -0.101 0.000 0.827 323 D CB -0.527 40.214 40.800 -0.098 0.000 0.966 323 D HN 0.372 nan 8.370 nan 0.000 0.456 324 T N 1.228 115.709 114.554 -0.121 0.000 2.720 324 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 324 T C 1.915 176.524 174.700 -0.151 0.000 1.037 324 T CA 0.668 62.692 62.100 -0.127 0.000 1.144 324 T CB -0.385 68.402 68.868 -0.135 0.000 0.864 324 T HN 0.038 nan 8.240 nan 0.000 0.444 325 L N 1.365 122.502 121.223 -0.144 0.000 2.042 325 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 325 L C 2.272 179.056 176.870 -0.143 0.000 1.076 325 L CA 1.798 56.541 54.840 -0.162 0.000 0.749 325 L CB -0.590 41.422 42.059 -0.078 0.000 0.893 325 L HN 0.271 nan 8.230 nan 0.000 0.432 326 E N -0.991 119.154 120.200 -0.092 0.000 2.106 326 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 326 E C 2.135 178.690 176.600 -0.075 0.000 0.984 326 E CA 0.922 57.285 56.400 -0.063 0.000 0.806 326 E CB -0.174 29.495 29.700 -0.050 0.000 0.750 326 E HN 0.300 nan 8.360 nan 0.000 0.458 327 L N 0.745 121.912 121.223 -0.094 0.000 2.042 327 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 327 L C 2.153 178.958 176.870 -0.108 0.000 1.076 327 L CA 1.579 56.367 54.840 -0.086 0.000 0.749 327 L CB -0.585 41.421 42.059 -0.087 0.000 0.893 327 L HN 0.197 nan 8.230 nan 0.000 0.432 328 L N -1.456 119.650 121.223 -0.195 0.000 2.265 328 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 328 L C 2.195 178.976 176.870 -0.148 0.000 1.117 328 L CA 0.623 55.288 54.840 -0.292 0.000 0.782 328 L CB -0.472 41.157 42.059 -0.718 0.000 0.914 328 L HN 0.289 nan 8.230 nan 0.000 0.441 329 L N -0.350 120.840 121.223 -0.055 0.000 2.465 329 L HA -0.101 4.239 4.340 -0.000 0.000 0.224 329 L C 1.609 178.499 176.870 0.033 0.000 1.145 329 L CA 0.777 55.652 54.840 0.058 0.000 0.834 329 L CB -0.264 41.830 42.059 0.058 0.000 0.944 329 L HN 0.197 nan 8.230 nan 0.000 0.451 330 K N 1.068 121.467 120.400 -0.002 0.000 2.577 330 K HA 0.244 4.564 4.320 -0.000 0.000 0.210 330 K C -0.043 176.558 176.600 0.001 0.000 1.048 330 K CA 0.085 56.371 56.287 -0.001 0.000 1.188 330 K CB 0.231 32.724 32.500 -0.013 0.000 0.910 330 K HN 0.333 nan 8.250 nan 0.000 0.483 331 M N 0.000 119.608 119.600 0.014 0.000 2.572 331 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 331 M CA 0.000 55.309 55.300 0.014 0.000 0.988 331 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 331 M HN 0.000 nan 8.290 nan 0.000 0.411