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 3bzj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLGYPCEN LTLGATTNRT LRLAHLTEER VREKAAENLR DLERILRFNA DATA SEQUENCE DHGFALFRIG QHLIPFASHP LFPYDWEGAY EEELARLGAL ARAFGQRLSM DATA SEQUENCE HPGQYVNPGS PDPEVVERSL AELRYSARLL SLLGAEDGVL VLHLGGAYGE DATA SEQUENCE KGKALRRFVE NLRGEEEVLR YLALENDERL WNVEEVLKAA EALGVPVVVD DATA SEQUENCE TLHHALNPGR LPLEEALRLA FPTWRGRPLV HLASQDPKKR PGAHAFRVTR DATA SEQUENCE EDWERLLSAL PGPADVMVEA KGKEQGLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 I N 1.094 121.684 120.570 0.034 0.000 2.656 2 I HA 0.498 4.666 4.170 -0.004 0.000 0.292 2 I C -0.952 175.191 176.117 0.042 0.000 1.144 2 I CA -0.248 61.088 61.300 0.060 0.000 1.038 2 I CB 2.194 40.265 38.000 0.118 0.000 1.244 2 I HN 0.113 nan 8.210 nan 0.000 0.420 3 R N 5.922 126.451 120.500 0.048 0.000 2.532 3 R HA 0.798 5.135 4.340 -0.004 0.000 0.295 3 R C -1.335 175.036 176.300 0.119 0.000 0.968 3 R CA -0.772 55.363 56.100 0.058 0.000 0.916 3 R CB 1.536 31.858 30.300 0.037 0.000 1.124 3 R HN 0.449 nan 8.270 nan 0.000 0.463 4 L N 1.031 122.352 121.223 0.162 0.000 2.334 4 L HA 0.731 5.069 4.340 -0.004 0.000 0.276 4 L C 0.414 177.534 176.870 0.418 0.000 1.014 4 L CA -0.570 54.447 54.840 0.295 0.000 0.815 4 L CB 2.166 44.398 42.059 0.288 0.000 1.268 4 L HN 0.789 nan 8.230 nan 0.000 0.428 5 G N 0.760 109.789 108.800 0.382 0.000 2.866 5 G HA2 0.716 4.674 3.960 -0.004 0.000 0.289 5 G HA3 0.716 4.674 3.960 -0.004 0.000 0.289 5 G C -2.083 172.979 174.900 0.269 0.000 1.396 5 G CA -0.396 44.895 45.100 0.320 0.000 0.848 5 G HN 0.518 nan 8.290 nan 0.000 0.515 6 Y N -2.436 117.892 120.300 0.047 0.000 2.625 6 Y HA 0.830 5.377 4.550 -0.005 0.000 0.338 6 Y C -3.056 172.807 175.900 -0.062 0.000 1.123 6 Y CA -3.209 54.865 58.100 -0.042 0.000 1.046 6 Y CB 1.494 39.880 38.460 -0.123 0.000 1.299 6 Y HN 0.476 nan 8.280 nan 0.000 0.464 7 P HA 0.364 nan 4.420 nan 0.000 0.298 7 P C -0.301 176.897 177.300 -0.169 0.000 1.314 7 P CA 0.032 62.958 63.100 -0.290 0.000 0.854 7 P CB 1.898 33.476 31.700 -0.204 0.000 1.019 8 C N 0.814 119.830 119.300 -0.473 0.000 5.885 8 C HA -0.200 4.257 4.460 -0.004 0.000 0.328 8 C C 0.660 175.817 174.990 0.277 0.000 2.430 8 C CA 1.686 60.638 59.018 -0.110 0.000 2.194 8 C CB -1.986 25.714 27.740 -0.066 0.000 3.233 8 C HN 0.864 nan 8.230 nan 0.000 0.263 9 E N 0.914 121.305 120.200 0.319 0.000 2.430 9 E HA 0.596 4.943 4.350 -0.004 0.000 0.279 9 E C -1.188 175.540 176.600 0.214 0.000 1.003 9 E CA -0.705 55.830 56.400 0.225 0.000 0.801 9 E CB 1.330 31.084 29.700 0.092 0.000 1.313 9 E HN 0.335 nan 8.360 nan 0.000 0.459 10 N N 1.767 120.473 118.700 0.009 0.000 2.346 10 N HA 0.249 4.986 4.740 -0.004 0.000 0.289 10 N C 0.056 175.420 175.510 -0.244 0.000 1.027 10 N CA -0.489 52.428 53.050 -0.222 0.000 0.864 10 N CB 1.769 40.024 38.487 -0.387 0.000 1.370 10 N HN 0.714 nan 8.380 nan 0.000 0.481 11 L N 1.627 122.689 121.223 -0.267 0.000 2.068 11 L HA -0.037 4.301 4.340 -0.004 0.000 0.204 11 L C 2.067 178.837 176.870 -0.167 0.000 1.076 11 L CA 1.142 55.883 54.840 -0.166 0.000 0.753 11 L CB -0.689 41.309 42.059 -0.102 0.000 0.910 11 L HN 0.551 nan 8.230 nan 0.000 0.439 12 T N 0.432 114.850 114.554 -0.228 0.000 2.759 12 T HA -0.177 4.171 4.350 -0.004 0.000 0.269 12 T C 1.940 176.537 174.700 -0.172 0.000 1.042 12 T CA 1.265 63.264 62.100 -0.168 0.000 1.140 12 T CB -0.316 68.453 68.868 -0.164 0.000 0.864 12 T HN 0.187 nan 8.240 nan 0.000 0.455 13 L N 0.456 121.512 121.223 -0.278 0.000 2.270 13 L HA 0.216 4.554 4.340 -0.004 0.000 0.210 13 L C 2.036 178.826 176.870 -0.133 0.000 1.104 13 L CA 0.625 55.337 54.840 -0.215 0.000 0.804 13 L CB -0.843 41.025 42.059 -0.318 0.000 0.937 13 L HN 0.548 nan 8.230 nan 0.000 0.450 14 G N 0.815 109.538 108.800 -0.128 0.000 2.273 14 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.280 14 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.280 14 G C 0.135 174.996 174.900 -0.064 0.000 1.047 14 G CA 0.267 45.322 45.100 -0.075 0.000 0.869 14 G HN 0.520 nan 8.290 nan 0.000 0.502 15 A N -0.540 122.227 122.820 -0.089 0.000 2.317 15 A HA 0.929 5.246 4.320 -0.004 0.000 0.327 15 A C 0.193 177.760 177.584 -0.028 0.000 1.178 15 A CA 0.465 52.463 52.037 -0.065 0.000 0.817 15 A CB 1.905 20.843 19.000 -0.103 0.000 1.189 15 A HN 1.250 nan 8.150 nan 0.000 0.489 16 T N -0.042 114.515 114.554 0.005 0.000 2.909 16 T HA 0.522 4.869 4.350 -0.004 0.000 0.299 16 T C 0.677 175.415 174.700 0.063 0.000 1.073 16 T CA 0.338 62.467 62.100 0.048 0.000 0.999 16 T CB 1.283 70.176 68.868 0.041 0.000 1.098 16 T HN 1.031 nan 8.240 nan 0.000 0.477 17 T N 0.618 115.238 114.554 0.110 0.000 3.145 17 T HA 0.297 4.644 4.350 -0.004 0.000 0.255 17 T C 0.670 175.415 174.700 0.074 0.000 1.039 17 T CA -0.206 61.954 62.100 0.100 0.000 0.928 17 T CB -0.187 68.785 68.868 0.173 0.000 1.029 17 T HN 0.393 nan 8.240 nan 0.000 0.554 18 N N 1.005 119.752 118.700 0.077 0.000 2.299 18 N HA 0.283 5.021 4.740 -0.004 0.000 0.246 18 N C -0.351 175.212 175.510 0.089 0.000 1.254 18 N CA -0.458 52.657 53.050 0.109 0.000 0.879 18 N CB 0.431 38.982 38.487 0.107 0.000 1.214 18 N HN 0.378 nan 8.380 nan 0.000 0.510 19 R N -0.132 120.393 120.500 0.043 0.000 2.640 19 R HA 0.153 4.490 4.340 -0.004 0.000 0.270 19 R C 0.467 176.741 176.300 -0.045 0.000 1.024 19 R CA 0.617 56.718 56.100 0.002 0.000 1.085 19 R CB 0.642 30.951 30.300 0.014 0.000 0.963 19 R HN 0.001 nan 8.270 nan 0.000 0.426 20 T N 1.633 116.113 114.554 -0.124 0.000 2.591 20 T HA 0.770 5.118 4.350 -0.004 0.000 0.274 20 T C -1.497 173.183 174.700 -0.033 0.000 0.945 20 T CA -0.893 61.098 62.100 -0.180 0.000 1.087 20 T CB 0.878 69.386 68.868 -0.599 0.000 1.416 20 T HN 0.511 nan 8.240 nan 0.000 0.514 21 L N -0.380 120.879 121.223 0.060 0.000 2.479 21 L HA 0.755 5.093 4.340 -0.004 0.000 0.255 21 L C -0.565 176.452 176.870 0.245 0.000 1.026 21 L CA -1.602 53.334 54.840 0.159 0.000 0.842 21 L CB 1.950 44.122 42.059 0.189 0.000 1.444 21 L HN 0.787 nan 8.230 nan 0.000 0.409 22 R N 0.740 121.343 120.500 0.171 0.000 2.490 22 R HA 0.273 4.611 4.340 -0.004 0.000 0.280 22 R C 0.540 176.844 176.300 0.008 0.000 1.077 22 R CA -0.701 55.451 56.100 0.085 0.000 1.065 22 R CB 1.177 31.442 30.300 -0.057 0.000 1.003 22 R HN 0.769 nan 8.270 nan 0.000 0.470 23 L N 3.564 124.712 121.223 -0.125 0.000 2.187 23 L HA -0.154 4.184 4.340 -0.004 0.000 0.213 23 L C 2.328 179.022 176.870 -0.293 0.000 1.100 23 L CA 2.286 56.851 54.840 -0.458 0.000 0.765 23 L CB -0.780 40.977 42.059 -0.504 0.000 0.904 23 L HN 1.001 nan 8.230 nan 0.000 0.437 24 A N -1.944 120.746 122.820 -0.217 0.000 2.117 24 A HA -0.300 4.017 4.320 -0.004 0.000 0.224 24 A C 1.894 179.486 177.584 0.013 0.000 1.167 24 A CA 2.457 54.387 52.037 -0.179 0.000 0.664 24 A CB -0.665 18.135 19.000 -0.333 0.000 0.811 24 A HN 0.833 nan 8.150 nan 0.000 0.470 25 H N -4.890 114.110 119.070 -0.116 0.000 3.582 25 H HA 0.073 4.626 4.556 -0.004 0.000 0.251 25 H C -0.437 174.848 175.328 -0.073 0.000 1.095 25 H CA -0.477 55.532 56.048 -0.065 0.000 1.157 25 H CB 0.175 29.918 29.762 -0.032 0.000 1.485 25 H HN 0.298 nan 8.280 nan 0.000 0.840 26 L N 4.243 125.447 121.223 -0.032 0.000 2.376 26 L HA 0.135 4.472 4.340 -0.004 0.000 0.250 26 L C 0.506 177.323 176.870 -0.089 0.000 1.335 26 L CA 0.486 55.261 54.840 -0.108 0.000 1.214 26 L CB -0.855 41.013 42.059 -0.319 0.000 1.395 26 L HN 0.187 nan 8.230 nan 0.000 0.424 27 T N -2.211 112.317 114.554 -0.044 0.000 2.950 27 T HA 0.309 4.657 4.350 -0.004 0.000 0.288 27 T C 0.849 175.534 174.700 -0.026 0.000 1.035 27 T CA -0.421 61.652 62.100 -0.045 0.000 1.028 27 T CB 1.481 70.325 68.868 -0.040 0.000 1.109 27 T HN 0.445 nan 8.240 nan 0.000 0.514 28 E N 0.354 120.539 120.200 -0.025 0.000 2.058 28 E HA -0.235 4.113 4.350 -0.004 0.000 0.194 28 E C 1.843 178.410 176.600 -0.056 0.000 0.997 28 E CA 1.510 57.896 56.400 -0.022 0.000 0.801 28 E CB -0.068 29.566 29.700 -0.111 0.000 0.746 28 E HN 0.852 nan 8.360 nan 0.000 0.450 29 E N 0.184 120.348 120.200 -0.060 0.000 2.049 29 E HA -0.268 4.079 4.350 -0.004 0.000 0.198 29 E C 2.248 178.844 176.600 -0.006 0.000 1.007 29 E CA 1.512 57.885 56.400 -0.046 0.000 0.809 29 E CB 0.032 29.704 29.700 -0.047 0.000 0.749 29 E HN 0.200 nan 8.360 nan 0.000 0.450 30 R N -0.270 120.230 120.500 -0.001 0.000 2.075 30 R HA -0.086 4.252 4.340 -0.004 0.000 0.232 30 R C 2.483 178.832 176.300 0.081 0.000 1.126 30 R CA 1.229 57.339 56.100 0.017 0.000 0.963 30 R CB -0.165 30.125 30.300 -0.016 0.000 0.858 30 R HN 0.110 nan 8.270 nan 0.000 0.435 31 V N 0.995 120.985 119.914 0.126 0.000 2.343 31 V HA -0.231 3.887 4.120 -0.004 0.000 0.247 31 V C 2.278 178.545 176.094 0.288 0.000 1.051 31 V CA 1.668 64.107 62.300 0.231 0.000 1.036 31 V CB -0.512 31.477 31.823 0.277 0.000 0.654 31 V HN 0.278 nan 8.190 nan 0.000 0.451 32 R N -0.105 120.549 120.500 0.257 0.000 2.105 32 R HA -0.226 4.112 4.340 -0.004 0.000 0.239 32 R C 2.427 178.837 176.300 0.184 0.000 1.135 32 R CA 1.881 58.136 56.100 0.258 0.000 0.967 32 R CB -0.297 30.043 30.300 0.067 0.000 0.861 32 R HN 0.729 nan 8.270 nan 0.000 0.442 33 E N 0.862 121.130 120.200 0.114 0.000 2.072 33 E HA -0.177 4.170 4.350 -0.004 0.000 0.191 33 E C 1.491 178.137 176.600 0.077 0.000 0.985 33 E CA 1.007 57.454 56.400 0.078 0.000 0.801 33 E CB 0.227 29.954 29.700 0.046 0.000 0.750 33 E HN 0.083 nan 8.360 nan 0.000 0.452 34 K N 0.410 120.862 120.400 0.088 0.000 2.062 34 K HA -0.031 4.286 4.320 -0.004 0.000 0.205 34 K C 2.165 178.802 176.600 0.062 0.000 1.051 34 K CA 0.975 57.304 56.287 0.070 0.000 0.941 34 K CB -0.343 32.203 32.500 0.077 0.000 0.719 34 K HN 0.200 nan 8.250 nan 0.000 0.440 35 A N 1.918 124.791 122.820 0.088 0.000 1.877 35 A HA -0.108 4.209 4.320 -0.004 0.000 0.216 35 A C 2.488 180.052 177.584 -0.033 0.000 1.186 35 A CA 2.141 54.184 52.037 0.011 0.000 0.620 35 A CB -0.749 18.274 19.000 0.038 0.000 0.822 35 A HN 0.293 nan 8.150 nan 0.000 0.443 36 A N -0.056 122.792 122.820 0.048 0.000 1.903 36 A HA -0.275 4.043 4.320 -0.004 0.000 0.219 36 A C 1.925 179.527 177.584 0.030 0.000 1.191 36 A CA 2.014 54.084 52.037 0.055 0.000 0.638 36 A CB -0.714 18.341 19.000 0.092 0.000 0.823 36 A HN 0.671 nan 8.150 nan 0.000 0.451 37 E N -0.459 119.760 120.200 0.031 0.000 2.077 37 E HA -0.174 4.174 4.350 -0.004 0.000 0.193 37 E C 1.908 178.517 176.600 0.014 0.000 0.989 37 E CA 1.086 57.500 56.400 0.023 0.000 0.800 37 E CB -0.219 29.497 29.700 0.025 0.000 0.746 37 E HN 0.565 nan 8.360 nan 0.000 0.452 38 N N 0.845 119.551 118.700 0.009 0.000 2.120 38 N HA -0.129 4.608 4.740 -0.004 0.000 0.188 38 N C 1.945 177.455 175.510 0.000 0.000 1.024 38 N CA 0.901 53.956 53.050 0.009 0.000 0.852 38 N CB -0.282 38.208 38.487 0.005 0.000 1.003 38 N HN 0.127 nan 8.380 nan 0.000 0.424 39 L N 0.758 121.966 121.223 -0.024 0.000 2.046 39 L HA -0.091 4.247 4.340 -0.004 0.000 0.208 39 L C 2.619 179.494 176.870 0.009 0.000 1.077 39 L CA 1.022 55.852 54.840 -0.018 0.000 0.747 39 L CB -0.342 41.687 42.059 -0.051 0.000 0.896 39 L HN 0.168 nan 8.230 nan 0.000 0.432 40 R N 0.281 120.790 120.500 0.014 0.000 2.091 40 R HA -0.201 4.136 4.340 -0.004 0.000 0.238 40 R C 1.776 178.081 176.300 0.008 0.000 1.136 40 R CA 2.118 58.230 56.100 0.020 0.000 0.959 40 R CB -0.225 30.088 30.300 0.023 0.000 0.856 40 R HN 0.307 nan 8.270 nan 0.000 0.437 41 D N 0.678 121.078 120.400 -0.001 0.000 2.144 41 D HA -0.149 4.489 4.640 -0.004 0.000 0.200 41 D C 1.817 178.087 176.300 -0.049 0.000 0.978 41 D CA 0.643 54.631 54.000 -0.021 0.000 0.833 41 D CB -0.238 40.556 40.800 -0.010 0.000 0.961 41 D HN 0.140 nan 8.370 nan 0.000 0.470 42 L N 1.399 122.609 121.223 -0.023 0.000 2.013 42 L HA -0.200 4.137 4.340 -0.004 0.000 0.212 42 L C 2.036 178.876 176.870 -0.049 0.000 1.073 42 L CA 1.933 56.750 54.840 -0.038 0.000 0.753 42 L CB -0.665 41.413 42.059 0.032 0.000 0.890 42 L HN 0.053 nan 8.230 nan 0.000 0.432 43 E N -0.784 119.418 120.200 0.003 0.000 2.072 43 E HA -0.239 4.109 4.350 -0.004 0.000 0.191 43 E C 2.289 178.904 176.600 0.024 0.000 0.985 43 E CA 1.039 57.463 56.400 0.040 0.000 0.801 43 E CB -0.100 29.639 29.700 0.065 0.000 0.750 43 E HN 0.506 nan 8.360 nan 0.000 0.452 44 R N 0.152 120.651 120.500 -0.002 0.000 2.105 44 R HA -0.136 4.201 4.340 -0.004 0.000 0.239 44 R C 2.462 178.748 176.300 -0.024 0.000 1.135 44 R CA 1.536 57.634 56.100 -0.003 0.000 0.967 44 R CB -0.339 29.949 30.300 -0.020 0.000 0.861 44 R HN 0.329 nan 8.270 nan 0.000 0.442 45 I N 0.690 121.182 120.570 -0.129 0.000 2.286 45 I HA -0.243 3.924 4.170 -0.004 0.000 0.245 45 I C 2.160 178.179 176.117 -0.164 0.000 1.104 45 I CA 1.088 62.245 61.300 -0.240 0.000 1.397 45 I CB -0.147 37.482 38.000 -0.619 0.000 1.072 45 I HN 0.113 nan 8.210 nan 0.000 0.417 46 L N 0.139 121.276 121.223 -0.145 0.000 2.017 46 L HA -0.197 4.140 4.340 -0.004 0.000 0.208 46 L C 2.739 179.514 176.870 -0.159 0.000 1.073 46 L CA 1.459 56.277 54.840 -0.036 0.000 0.745 46 L CB -0.668 41.475 42.059 0.141 0.000 0.894 46 L HN 0.161 nan 8.230 nan 0.000 0.432 47 R N -0.629 119.786 120.500 -0.142 0.000 2.081 47 R HA -0.181 4.156 4.340 -0.004 0.000 0.235 47 R C 2.324 178.504 176.300 -0.199 0.000 1.131 47 R CA 1.695 57.598 56.100 -0.329 0.000 0.960 47 R CB -0.597 29.668 30.300 -0.058 0.000 0.856 47 R HN 0.206 nan 8.270 nan 0.000 0.436 48 F N 2.625 122.501 119.950 -0.124 0.000 2.095 48 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 48 F C 1.748 177.624 175.800 0.126 0.000 1.104 48 F CA 1.661 59.674 58.000 0.022 0.000 1.232 48 F CB -0.293 38.684 39.000 -0.039 0.000 0.987 48 F HN -0.070 nan 8.300 nan 0.000 0.475 49 N N 0.892 119.726 118.700 0.224 0.000 2.104 49 N HA -0.187 4.550 4.740 -0.004 0.000 0.190 49 N C 2.020 177.549 175.510 0.031 0.000 1.024 49 N CA 1.617 54.815 53.050 0.247 0.000 0.853 49 N CB -0.971 37.647 38.487 0.217 0.000 1.008 49 N HN 0.459 nan 8.380 nan 0.000 0.424 50 A N 0.711 123.396 122.820 -0.225 0.000 1.917 50 A HA -0.170 4.148 4.320 -0.004 0.000 0.219 50 A C 1.684 179.129 177.584 -0.230 0.000 1.182 50 A CA 1.870 53.710 52.037 -0.329 0.000 0.633 50 A CB -0.499 17.927 19.000 -0.956 0.000 0.819 50 A HN 0.149 nan 8.150 nan 0.000 0.448 51 D N -2.014 118.219 120.400 -0.279 0.000 2.355 51 D HA 0.049 4.687 4.640 -0.004 0.000 0.218 51 D C 0.258 176.222 176.300 -0.559 0.000 1.004 51 D CA 0.732 54.512 54.000 -0.368 0.000 0.880 51 D CB -0.062 40.502 40.800 -0.393 0.000 0.911 51 D HN 0.679 nan 8.370 nan 0.000 0.528 52 H N -1.764 117.120 119.070 -0.310 0.000 2.649 52 H HA 0.356 4.910 4.556 -0.004 0.000 0.258 52 H C 1.081 176.232 175.328 -0.294 0.000 1.165 52 H CA 0.239 56.103 56.048 -0.306 0.000 1.006 52 H CB 0.951 30.412 29.762 -0.502 0.000 1.743 52 H HN 0.002 nan 8.280 nan 0.000 0.609 53 G N 0.447 109.141 108.800 -0.177 0.000 2.198 53 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.260 53 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.260 53 G C -0.323 174.379 174.900 -0.330 0.000 1.025 53 G CA 0.070 45.019 45.100 -0.252 0.000 0.769 53 G HN 0.243 nan 8.290 nan 0.000 0.507 54 F N -0.717 119.287 119.950 0.090 0.000 2.450 54 F HA 0.677 5.203 4.527 -0.001 0.000 0.332 54 F C 0.836 176.695 175.800 0.098 0.000 1.093 54 F CA -0.293 57.797 58.000 0.150 0.000 1.003 54 F CB 2.180 41.356 39.000 0.293 0.000 1.151 54 F HN 0.117 nan 8.300 nan 0.000 0.474 55 A N 2.276 125.263 122.820 0.278 0.000 2.551 55 A HA 0.606 4.924 4.320 -0.004 0.000 0.252 55 A C -0.738 176.937 177.584 0.153 0.000 1.199 55 A CA 0.133 52.274 52.037 0.173 0.000 0.972 55 A CB 0.092 19.157 19.000 0.107 0.000 1.153 55 A HN 0.485 nan 8.150 nan 0.000 0.559 56 L N -1.046 120.283 121.223 0.176 0.000 2.409 56 L HA 0.762 5.100 4.340 -0.004 0.000 0.262 56 L C -1.096 175.828 176.870 0.090 0.000 0.992 56 L CA -0.432 54.473 54.840 0.110 0.000 0.817 56 L CB 2.028 44.136 42.059 0.081 0.000 1.350 56 L HN 0.195 nan 8.230 nan 0.000 0.411 57 F N 1.997 121.858 119.950 -0.149 0.000 2.604 57 F HA 0.518 5.042 4.527 -0.005 0.000 0.316 57 F C -0.666 175.023 175.800 -0.186 0.000 1.136 57 F CA -0.746 57.084 58.000 -0.283 0.000 0.989 57 F CB 1.513 40.333 39.000 -0.300 0.000 1.258 57 F HN 0.454 nan 8.300 nan 0.000 0.451 58 R N 7.222 127.108 120.500 -1.024 0.000 2.202 58 R HA 0.542 4.880 4.340 -0.004 0.000 0.334 58 R C -0.774 174.819 176.300 -1.179 0.000 1.036 58 R CA -0.409 55.205 56.100 -0.810 0.000 0.878 58 R CB 0.411 30.418 30.300 -0.490 0.000 1.067 58 R HN 0.770 nan 8.270 nan 0.000 0.457 59 I N 3.307 123.501 120.570 -0.625 0.000 2.634 59 I HA 0.114 4.282 4.170 -0.004 0.000 0.284 59 I C 1.241 177.193 176.117 -0.275 0.000 1.124 59 I CA -0.087 61.001 61.300 -0.352 0.000 1.417 59 I CB 1.150 39.074 38.000 -0.126 0.000 1.396 59 I HN 0.687 nan 8.210 nan 0.000 0.571 60 G N 3.578 112.276 108.800 -0.169 0.000 2.467 60 G HA2 0.093 4.051 3.960 -0.004 0.000 0.257 60 G HA3 0.093 4.051 3.960 -0.004 0.000 0.257 60 G C 0.523 175.334 174.900 -0.149 0.000 1.227 60 G CA -0.386 44.629 45.100 -0.142 0.000 0.835 60 G HN 0.608 nan 8.290 nan 0.000 0.556 61 Q N 0.014 119.673 119.800 -0.235 0.000 2.234 61 Q HA -0.096 4.242 4.340 -0.004 0.000 0.206 61 Q C 1.559 177.410 176.000 -0.248 0.000 0.980 61 Q CA 1.128 56.778 55.803 -0.254 0.000 0.869 61 Q CB -0.072 28.435 28.738 -0.385 0.000 0.912 61 Q HN 0.726 nan 8.270 nan 0.000 0.436 62 H N -0.514 118.521 119.070 -0.058 0.000 2.536 62 H HA 0.054 4.608 4.556 -0.004 0.000 0.276 62 H C 1.765 177.046 175.328 -0.078 0.000 1.019 62 H CA -0.185 55.796 56.048 -0.113 0.000 1.159 62 H CB -0.056 29.626 29.762 -0.134 0.000 1.373 62 H HN 0.111 nan 8.280 nan 0.000 0.584 63 L N 0.818 122.058 121.223 0.029 0.000 2.010 63 L HA -0.177 4.160 4.340 -0.004 0.000 0.219 63 L C 0.593 177.438 176.870 -0.043 0.000 1.077 63 L CA 1.711 56.550 54.840 -0.001 0.000 0.773 63 L CB -0.027 42.018 42.059 -0.024 0.000 0.892 63 L HN 0.055 nan 8.230 nan 0.000 0.436 64 I N 0.698 121.218 120.570 -0.084 0.000 2.388 64 I HA 0.297 4.465 4.170 -0.004 0.000 0.281 64 I C -2.273 173.731 176.117 -0.188 0.000 1.046 64 I CA -2.333 58.865 61.300 -0.170 0.000 1.187 64 I CB 0.186 37.931 38.000 -0.425 0.000 1.351 64 I HN 0.009 nan 8.210 nan 0.000 0.472 65 P HA 0.087 nan 4.420 nan 0.000 0.263 65 P C -0.088 177.281 177.300 0.116 0.000 1.195 65 P CA 0.239 63.337 63.100 -0.004 0.000 0.762 65 P CB 0.044 31.811 31.700 0.111 0.000 0.799 66 F N 0.607 120.545 119.950 -0.021 0.000 3.034 66 F HA -0.295 4.230 4.527 -0.004 0.000 0.286 66 F C 1.740 177.429 175.800 -0.185 0.000 0.804 66 F CA 0.708 58.712 58.000 0.007 0.000 1.161 66 F CB -2.398 36.672 39.000 0.116 0.000 1.317 66 F HN 0.383 nan 8.300 nan 0.000 0.453 67 A N 0.011 122.401 122.820 -0.717 0.000 1.948 67 A HA -0.217 4.100 4.320 -0.004 0.000 0.220 67 A C 2.207 179.323 177.584 -0.780 0.000 1.177 67 A CA 2.315 53.482 52.037 -1.451 0.000 0.636 67 A CB -0.678 16.953 19.000 -2.282 0.000 0.815 67 A HN 0.826 nan 8.150 nan 0.000 0.449 68 S N -1.637 113.777 115.700 -0.478 0.000 2.575 68 S HA 0.044 4.512 4.470 -0.004 0.000 0.215 68 S C 0.715 175.343 174.600 0.047 0.000 0.966 68 S CA -0.312 57.820 58.200 -0.112 0.000 0.911 68 S CB -0.539 62.636 63.200 -0.040 0.000 0.780 68 S HN 0.625 nan 8.310 nan 0.000 0.514 69 H N 2.966 122.076 119.070 0.067 0.000 2.815 69 H HA 0.161 4.715 4.556 -0.004 0.000 0.350 69 H C -1.763 173.644 175.328 0.132 0.000 1.080 69 H CA -0.881 55.256 56.048 0.147 0.000 1.433 69 H CB 1.200 31.094 29.762 0.221 0.000 1.432 69 H HN 0.054 nan 8.280 nan 0.000 0.592 70 P HA -0.121 nan 4.420 nan 0.000 0.217 70 P C 1.020 178.417 177.300 0.161 0.000 1.148 70 P CA 1.232 64.311 63.100 -0.036 0.000 0.828 70 P CB 0.211 31.813 31.700 -0.164 0.000 0.783 71 L N -3.210 118.266 121.223 0.420 0.000 2.769 71 L HA 0.236 4.574 4.340 -0.004 0.000 0.240 71 L C 0.589 177.592 176.870 0.221 0.000 1.163 71 L CA -0.796 54.217 54.840 0.289 0.000 0.962 71 L CB -0.389 41.801 42.059 0.218 0.000 1.258 71 L HN -0.110 nan 8.230 nan 0.000 0.513 72 F N 4.320 124.368 119.950 0.164 0.000 2.580 72 F HA -0.010 4.515 4.527 -0.004 0.000 0.398 72 F C -0.906 174.930 175.800 0.061 0.000 1.023 72 F CA -1.253 56.794 58.000 0.077 0.000 1.188 72 F CB 0.605 39.648 39.000 0.071 0.000 1.005 72 F HN -0.004 nan 8.300 nan 0.000 0.546 73 P HA -0.007 nan 4.420 nan 0.000 0.245 73 P C -1.336 176.001 177.300 0.063 0.000 1.212 73 P CA 0.889 63.906 63.100 -0.137 0.000 0.774 73 P CB -0.233 31.406 31.700 -0.101 0.000 0.999 74 Y N -3.240 117.006 120.300 -0.091 0.000 2.764 74 Y HA 0.595 5.143 4.550 -0.004 0.000 0.331 74 Y C -1.273 174.841 175.900 0.356 0.000 1.280 74 Y CA -1.886 56.274 58.100 0.101 0.000 1.065 74 Y CB -0.207 38.266 38.460 0.022 0.000 1.319 74 Y HN -0.372 nan 8.280 nan 0.000 0.453 75 D N 2.499 123.096 120.400 0.328 0.000 2.453 75 D HA 0.060 4.698 4.640 -0.004 0.000 0.223 75 D C 0.781 177.158 176.300 0.129 0.000 1.183 75 D CA -0.733 53.348 54.000 0.136 0.000 0.933 75 D CB -0.033 40.802 40.800 0.057 0.000 1.038 75 D HN 0.724 nan 8.370 nan 0.000 0.513 76 W N 3.321 124.664 121.300 0.071 0.000 2.402 76 W HA -0.060 4.598 4.660 -0.004 0.000 0.286 76 W C 0.862 177.455 176.519 0.124 0.000 1.221 76 W CA 0.284 57.681 57.345 0.086 0.000 1.257 76 W CB -0.440 28.999 29.460 -0.035 0.000 1.120 76 W HN 0.315 nan 8.180 nan 0.000 0.551 77 E N 0.914 120.621 120.200 -0.821 0.000 2.077 77 E HA -0.122 4.226 4.350 -0.004 0.000 0.193 77 E C 2.682 179.164 176.600 -0.196 0.000 0.989 77 E CA 1.633 57.660 56.400 -0.623 0.000 0.800 77 E CB -0.601 28.647 29.700 -0.755 0.000 0.746 77 E HN 0.409 nan 8.360 nan 0.000 0.452 78 G N 1.098 109.798 108.800 -0.167 0.000 2.402 78 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.216 78 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.216 78 G C 1.692 176.558 174.900 -0.057 0.000 1.162 78 G CA 0.845 45.899 45.100 -0.076 0.000 0.777 78 G HN 0.344 nan 8.290 nan 0.000 0.539 79 A N -0.175 122.590 122.820 -0.091 0.000 1.933 79 A HA 0.070 4.387 4.320 -0.004 0.000 0.218 79 A C 2.005 179.398 177.584 -0.318 0.000 1.175 79 A CA 1.495 53.364 52.037 -0.281 0.000 0.628 79 A CB -0.380 18.345 19.000 -0.459 0.000 0.814 79 A HN 0.443 nan 8.150 nan 0.000 0.444 80 Y N -0.141 120.301 120.300 0.236 0.000 2.481 80 Y HA 0.138 4.686 4.550 -0.004 0.000 0.247 80 Y C 1.989 177.984 175.900 0.158 0.000 1.151 80 Y CA -0.159 58.075 58.100 0.224 0.000 1.238 80 Y CB -0.245 38.409 38.460 0.323 0.000 1.179 80 Y HN 0.646 nan 8.280 nan 0.000 0.524 81 E N 1.331 121.650 120.200 0.200 0.000 2.130 81 E HA -0.317 4.030 4.350 -0.004 0.000 0.196 81 E C 1.717 178.387 176.600 0.117 0.000 0.998 81 E CA 1.877 58.354 56.400 0.129 0.000 0.806 81 E CB -0.241 29.486 29.700 0.045 0.000 0.738 81 E HN 0.665 nan 8.360 nan 0.000 0.459 82 E N 1.227 121.492 120.200 0.109 0.000 2.046 82 E HA -0.255 4.093 4.350 -0.004 0.000 0.190 82 E C 2.203 178.867 176.600 0.106 0.000 0.982 82 E CA 1.261 57.715 56.400 0.089 0.000 0.800 82 E CB -0.062 29.681 29.700 0.071 0.000 0.756 82 E HN 0.430 nan 8.360 nan 0.000 0.449 83 E N 0.292 120.582 120.200 0.150 0.000 2.110 83 E HA -0.181 4.167 4.350 -0.004 0.000 0.193 83 E C 2.158 178.837 176.600 0.131 0.000 0.988 83 E CA 1.120 57.610 56.400 0.150 0.000 0.804 83 E CB -0.058 29.769 29.700 0.212 0.000 0.745 83 E HN 0.350 nan 8.360 nan 0.000 0.458 84 L N 0.169 121.487 121.223 0.158 0.000 2.109 84 L HA -0.044 4.293 4.340 -0.004 0.000 0.207 84 L C 2.608 179.532 176.870 0.090 0.000 1.086 84 L CA 0.790 55.707 54.840 0.128 0.000 0.760 84 L CB -0.405 41.755 42.059 0.170 0.000 0.910 84 L HN 0.218 nan 8.230 nan 0.000 0.437 85 A N 0.229 123.099 122.820 0.084 0.000 1.883 85 A HA -0.262 4.056 4.320 -0.004 0.000 0.217 85 A C 2.470 180.080 177.584 0.043 0.000 1.186 85 A CA 1.913 53.984 52.037 0.056 0.000 0.624 85 A CB -0.585 18.444 19.000 0.049 0.000 0.822 85 A HN 0.343 nan 8.150 nan 0.000 0.444 86 R N -0.429 120.100 120.500 0.049 0.000 2.075 86 R HA -0.032 4.306 4.340 -0.004 0.000 0.232 86 R C 2.022 178.342 176.300 0.033 0.000 1.126 86 R CA 1.424 57.546 56.100 0.036 0.000 0.963 86 R CB -0.390 29.936 30.300 0.044 0.000 0.858 86 R HN 0.529 nan 8.270 nan 0.000 0.435 87 L N -0.359 120.895 121.223 0.052 0.000 2.083 87 L HA -0.089 4.248 4.340 -0.004 0.000 0.209 87 L C 2.524 179.421 176.870 0.046 0.000 1.083 87 L CA 1.431 56.304 54.840 0.056 0.000 0.752 87 L CB -0.561 41.536 42.059 0.064 0.000 0.899 87 L HN 0.424 nan 8.230 nan 0.000 0.433 88 G N -0.814 108.009 108.800 0.039 0.000 2.421 88 G HA2 -0.137 3.820 3.960 -0.004 0.000 0.217 88 G HA3 -0.137 3.820 3.960 -0.004 0.000 0.217 88 G C 1.778 176.682 174.900 0.008 0.000 1.143 88 G CA 0.669 45.788 45.100 0.032 0.000 0.784 88 G HN 0.440 nan 8.290 nan 0.000 0.541 89 A N 0.786 123.601 122.820 -0.009 0.000 1.858 89 A HA 0.034 4.352 4.320 -0.004 0.000 0.216 89 A C 2.340 179.855 177.584 -0.115 0.000 1.190 89 A CA 1.414 53.424 52.037 -0.045 0.000 0.617 89 A CB -0.537 18.441 19.000 -0.037 0.000 0.827 89 A HN 0.272 nan 8.150 nan 0.000 0.443 90 L N -0.233 120.912 121.223 -0.129 0.000 1.997 90 L HA -0.233 4.105 4.340 -0.004 0.000 0.216 90 L C 3.031 179.775 176.870 -0.209 0.000 1.074 90 L CA 2.154 56.834 54.840 -0.267 0.000 0.763 90 L CB -1.426 40.596 42.059 -0.062 0.000 0.890 90 L HN 0.444 nan 8.230 nan 0.000 0.434 91 A N -0.951 121.879 122.820 0.017 0.000 1.917 91 A HA -0.253 4.065 4.320 -0.004 0.000 0.219 91 A C 2.458 180.081 177.584 0.065 0.000 1.182 91 A CA 1.920 54.024 52.037 0.111 0.000 0.633 91 A CB -0.472 18.588 19.000 0.101 0.000 0.819 91 A HN 0.428 nan 8.150 nan 0.000 0.448 92 R N -0.853 119.645 120.500 -0.003 0.000 2.066 92 R HA -0.019 4.319 4.340 -0.004 0.000 0.232 92 R C 2.529 178.806 176.300 -0.038 0.000 1.131 92 R CA 1.119 57.216 56.100 -0.004 0.000 0.955 92 R CB -0.494 29.799 30.300 -0.012 0.000 0.851 92 R HN 0.504 nan 8.270 nan 0.000 0.432 93 A N 0.700 123.429 122.820 -0.152 0.000 1.978 93 A HA -0.145 4.173 4.320 -0.004 0.000 0.220 93 A C 1.452 178.951 177.584 -0.141 0.000 1.170 93 A CA 1.283 53.188 52.037 -0.221 0.000 0.636 93 A CB -0.411 18.346 19.000 -0.405 0.000 0.810 93 A HN 0.209 nan 8.150 nan 0.000 0.448 94 F N -0.399 119.566 119.950 0.025 0.000 2.797 94 F HA 0.337 4.861 4.527 -0.005 0.000 0.302 94 F C 1.825 177.644 175.800 0.032 0.000 1.130 94 F CA -0.323 57.694 58.000 0.028 0.000 1.387 94 F CB -0.781 38.240 39.000 0.036 0.000 1.107 94 F HN 0.320 nan 8.300 nan 0.000 0.577 95 G N 0.874 109.777 108.800 0.173 0.000 2.305 95 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.287 95 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.287 95 G C 0.095 175.072 174.900 0.128 0.000 1.036 95 G CA -0.152 45.019 45.100 0.119 0.000 0.887 95 G HN 0.237 nan 8.290 nan 0.000 0.505 96 Q N -0.402 119.489 119.800 0.152 0.000 2.322 96 Q HA 0.338 4.675 4.340 -0.004 0.000 0.256 96 Q C 0.594 176.658 176.000 0.107 0.000 0.960 96 Q CA -0.466 55.424 55.803 0.145 0.000 0.934 96 Q CB 1.386 30.230 28.738 0.178 0.000 1.200 96 Q HN 0.596 nan 8.270 nan 0.000 0.435 97 R N 3.435 123.988 120.500 0.088 0.000 2.265 97 R HA 0.399 4.737 4.340 -0.004 0.000 0.314 97 R C -0.638 175.698 176.300 0.060 0.000 1.053 97 R CA -0.212 55.927 56.100 0.064 0.000 0.931 97 R CB 0.399 30.723 30.300 0.039 0.000 1.024 97 R HN 0.505 nan 8.270 nan 0.000 0.457 98 L N 3.269 124.520 121.223 0.046 0.000 2.334 98 L HA 0.528 4.866 4.340 -0.004 0.000 0.275 98 L C -0.062 176.790 176.870 -0.030 0.000 1.036 98 L CA -0.582 54.267 54.840 0.015 0.000 0.807 98 L CB 1.894 43.962 42.059 0.015 0.000 1.231 98 L HN 0.829 nan 8.230 nan 0.000 0.438 99 S N 1.731 117.378 115.700 -0.089 0.000 2.638 99 S HA 0.841 5.309 4.470 -0.004 0.000 0.274 99 S C -0.971 173.536 174.600 -0.155 0.000 1.157 99 S CA -0.989 57.155 58.200 -0.094 0.000 0.826 99 S CB 2.245 65.418 63.200 -0.045 0.000 1.139 99 S HN 0.540 nan 8.310 nan 0.000 0.474 100 M N 1.781 121.305 119.600 -0.128 0.000 2.470 100 M HA 0.412 4.889 4.480 -0.004 0.000 0.285 100 M C -1.863 174.406 176.300 -0.053 0.000 1.213 100 M CA -0.423 54.800 55.300 -0.129 0.000 0.901 100 M CB 2.540 35.031 32.600 -0.182 0.000 1.718 100 M HN 0.904 nan 8.290 nan 0.000 0.469 101 H N 2.461 121.463 119.070 -0.114 0.000 2.953 101 H HA 0.500 5.053 4.556 -0.004 0.000 0.290 101 H C -2.792 172.492 175.328 -0.073 0.000 1.113 101 H CA -1.954 54.050 56.048 -0.072 0.000 1.454 101 H CB 1.205 30.934 29.762 -0.055 0.000 1.525 101 H HN 0.247 nan 8.280 nan 0.000 0.505 102 P HA 0.096 nan 4.420 nan 0.000 0.269 102 P C 0.621 177.985 177.300 0.107 0.000 1.217 102 P CA -0.053 63.105 63.100 0.097 0.000 0.783 102 P CB 0.820 32.574 31.700 0.090 0.000 0.898 103 G N 0.555 109.382 108.800 0.044 0.000 2.611 103 G HA2 0.034 3.992 3.960 -0.004 0.000 0.273 103 G HA3 0.034 3.992 3.960 -0.004 0.000 0.273 103 G C 0.766 175.688 174.900 0.037 0.000 1.305 103 G CA -0.298 44.813 45.100 0.019 0.000 1.010 103 G HN 0.625 nan 8.290 nan 0.000 0.509 104 Q N -1.654 118.103 119.800 -0.071 0.000 2.291 104 Q HA -0.083 4.255 4.340 -0.004 0.000 0.205 104 Q C 1.177 177.070 176.000 -0.178 0.000 0.970 104 Q CA 1.370 57.066 55.803 -0.178 0.000 0.876 104 Q CB -0.171 28.324 28.738 -0.405 0.000 0.935 104 Q HN 0.580 nan 8.270 nan 0.000 0.455 105 Y N 0.538 120.899 120.300 0.101 0.000 2.466 105 Y HA 0.226 4.774 4.550 -0.004 0.000 0.272 105 Y C 0.316 176.293 175.900 0.129 0.000 1.169 105 Y CA -0.706 57.462 58.100 0.114 0.000 1.285 105 Y CB 0.833 39.354 38.460 0.102 0.000 1.078 105 Y HN -0.112 nan 8.280 nan 0.000 0.523 106 V N 2.962 123.015 119.914 0.233 0.000 2.370 106 V HA 0.087 4.205 4.120 -0.004 0.000 0.257 106 V C -0.250 175.982 176.094 0.230 0.000 1.064 106 V CA -0.059 62.363 62.300 0.202 0.000 0.975 106 V CB -0.382 31.537 31.823 0.159 0.000 1.067 106 V HN 0.327 nan 8.190 nan 0.000 0.485 107 N N 6.898 125.741 118.700 0.238 0.000 2.727 107 N HA 0.258 4.995 4.740 -0.004 0.000 0.252 107 N C -2.425 173.219 175.510 0.224 0.000 1.283 107 N CA -0.994 52.228 53.050 0.287 0.000 0.782 107 N CB 2.192 40.892 38.487 0.355 0.000 1.199 107 N HN 0.294 nan 8.380 nan 0.000 0.520 108 P HA 0.020 nan 4.420 nan 0.000 0.234 108 P C 1.255 178.626 177.300 0.119 0.000 1.167 108 P CA 0.733 63.873 63.100 0.066 0.000 0.763 108 P CB 0.227 31.849 31.700 -0.131 0.000 0.835 109 G N -0.933 108.046 108.800 0.299 0.000 3.284 109 G HA2 0.011 3.969 3.960 -0.004 0.000 0.236 109 G HA3 0.011 3.969 3.960 -0.004 0.000 0.236 109 G C 0.410 175.341 174.900 0.052 0.000 1.158 109 G CA 0.035 45.278 45.100 0.238 0.000 0.774 109 G HN 0.273 nan 8.290 nan 0.000 0.545 110 S N 0.740 116.408 115.700 -0.054 0.000 2.568 110 S HA 0.208 4.676 4.470 -0.004 0.000 0.282 110 S C -0.909 173.475 174.600 -0.361 0.000 1.338 110 S CA -0.797 57.132 58.200 -0.452 0.000 1.045 110 S CB 1.466 64.523 63.200 -0.238 0.000 0.873 110 S HN 0.024 nan 8.310 nan 0.000 0.516 111 P HA 0.098 nan 4.420 nan 0.000 0.233 111 P C -0.340 176.872 177.300 -0.146 0.000 1.167 111 P CA 0.470 63.430 63.100 -0.234 0.000 0.770 111 P CB 0.001 31.580 31.700 -0.202 0.000 0.837 112 D N 0.354 120.659 120.400 -0.158 0.000 2.347 112 D HA 0.088 4.726 4.640 -0.004 0.000 0.235 112 D C -1.349 174.918 176.300 -0.053 0.000 1.149 112 D CA -2.574 51.382 54.000 -0.075 0.000 0.850 112 D CB 1.011 41.785 40.800 -0.044 0.000 1.061 112 D HN -0.015 nan 8.370 nan 0.000 0.487 113 P HA -0.180 nan 4.420 nan 0.000 0.218 113 P C 0.889 178.178 177.300 -0.017 0.000 1.148 113 P CA 1.143 64.227 63.100 -0.026 0.000 0.822 113 P CB 0.237 31.924 31.700 -0.021 0.000 0.784 114 E N -0.274 119.917 120.200 -0.014 0.000 2.216 114 E HA -0.039 4.309 4.350 -0.004 0.000 0.192 114 E C 1.915 178.514 176.600 -0.002 0.000 0.988 114 E CA 0.746 57.140 56.400 -0.010 0.000 0.834 114 E CB -0.997 28.696 29.700 -0.012 0.000 0.772 114 E HN 0.097 nan 8.360 nan 0.000 0.479 115 V N 1.754 121.670 119.914 0.003 0.000 2.323 115 V HA -0.196 3.921 4.120 -0.004 0.000 0.244 115 V C 2.578 178.694 176.094 0.036 0.000 1.041 115 V CA 1.192 63.509 62.300 0.028 0.000 1.025 115 V CB -0.248 31.602 31.823 0.044 0.000 0.656 115 V HN 0.102 nan 8.190 nan 0.000 0.451 116 V N 0.103 120.025 119.914 0.013 0.000 2.282 116 V HA -0.299 3.819 4.120 -0.004 0.000 0.249 116 V C 2.616 178.717 176.094 0.010 0.000 1.057 116 V CA 2.400 64.706 62.300 0.011 0.000 1.032 116 V CB -0.631 31.186 31.823 -0.011 0.000 0.645 116 V HN 0.562 nan 8.190 nan 0.000 0.447 117 E N 0.202 120.404 120.200 0.004 0.000 2.077 117 E HA -0.176 4.172 4.350 -0.004 0.000 0.193 117 E C 2.379 178.987 176.600 0.013 0.000 0.989 117 E CA 1.227 57.629 56.400 0.003 0.000 0.800 117 E CB -0.226 29.472 29.700 -0.003 0.000 0.746 117 E HN 0.303 nan 8.360 nan 0.000 0.452 118 R N 0.022 120.532 120.500 0.017 0.000 2.096 118 R HA 0.021 4.358 4.340 -0.004 0.000 0.235 118 R C 2.510 178.843 176.300 0.054 0.000 1.127 118 R CA 1.240 57.355 56.100 0.026 0.000 0.968 118 R CB -0.846 29.466 30.300 0.021 0.000 0.861 118 R HN 0.145 nan 8.270 nan 0.000 0.440 119 S N 1.468 117.207 115.700 0.065 0.000 2.356 119 S HA -0.047 4.420 4.470 -0.004 0.000 0.223 119 S C 2.145 176.779 174.600 0.057 0.000 1.032 119 S CA 0.937 59.186 58.200 0.081 0.000 1.005 119 S CB -0.240 63.017 63.200 0.096 0.000 0.867 119 S HN 0.199 nan 8.310 nan 0.000 0.449 120 L N 1.220 122.462 121.223 0.031 0.000 2.083 120 L HA -0.140 4.197 4.340 -0.004 0.000 0.209 120 L C 2.797 179.692 176.870 0.042 0.000 1.083 120 L CA 1.178 56.028 54.840 0.016 0.000 0.752 120 L CB -0.724 41.333 42.059 -0.004 0.000 0.899 120 L HN 0.331 nan 8.230 nan 0.000 0.433 121 A N -0.120 122.731 122.820 0.052 0.000 1.933 121 A HA -0.251 4.066 4.320 -0.004 0.000 0.218 121 A C 2.198 179.852 177.584 0.117 0.000 1.175 121 A CA 1.914 53.996 52.037 0.076 0.000 0.628 121 A CB -0.403 18.631 19.000 0.056 0.000 0.814 121 A HN 0.396 nan 8.150 nan 0.000 0.444 122 E N 0.085 120.350 120.200 0.109 0.000 2.106 122 E HA -0.072 4.276 4.350 -0.004 0.000 0.192 122 E C 1.787 178.474 176.600 0.145 0.000 0.984 122 E CA 1.000 57.492 56.400 0.154 0.000 0.806 122 E CB -0.364 29.409 29.700 0.121 0.000 0.750 122 E HN 0.593 nan 8.360 nan 0.000 0.458 123 L N -0.101 121.171 121.223 0.082 0.000 2.093 123 L HA -0.099 4.238 4.340 -0.004 0.000 0.208 123 L C 2.593 179.487 176.870 0.040 0.000 1.085 123 L CA 1.268 56.131 54.840 0.038 0.000 0.755 123 L CB -0.262 41.804 42.059 0.012 0.000 0.904 123 L HN 0.061 nan 8.230 nan 0.000 0.435 124 R N -1.122 119.426 120.500 0.079 0.000 2.075 124 R HA -0.200 4.137 4.340 -0.004 0.000 0.232 124 R C 2.335 178.726 176.300 0.152 0.000 1.126 124 R CA 1.640 57.799 56.100 0.100 0.000 0.963 124 R CB -0.608 29.753 30.300 0.102 0.000 0.858 124 R HN 0.300 nan 8.270 nan 0.000 0.435 125 Y N 1.622 121.968 120.300 0.078 0.000 2.128 125 Y HA -0.227 4.321 4.550 -0.004 0.000 0.284 125 Y C 2.130 178.042 175.900 0.021 0.000 1.154 125 Y CA 1.660 59.820 58.100 0.099 0.000 1.149 125 Y CB -0.517 37.910 38.460 -0.054 0.000 0.976 125 Y HN -0.109 nan 8.280 nan 0.000 0.505 126 S N 0.978 116.384 115.700 -0.489 0.000 2.356 126 S HA -0.203 4.265 4.470 -0.004 0.000 0.223 126 S C 2.350 176.727 174.600 -0.372 0.000 1.032 126 S CA 1.357 59.197 58.200 -0.600 0.000 1.005 126 S CB -1.075 61.927 63.200 -0.329 0.000 0.867 126 S HN 0.698 nan 8.310 nan 0.000 0.449 127 A N 1.943 124.654 122.820 -0.183 0.000 1.908 127 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 127 A C 2.091 179.619 177.584 -0.092 0.000 1.181 127 A CA 2.003 53.974 52.037 -0.110 0.000 0.627 127 A CB -0.583 18.488 19.000 0.119 0.000 0.818 127 A HN 0.347 nan 8.150 nan 0.000 0.445 128 R N -0.553 119.956 120.500 0.016 0.000 2.081 128 R HA -0.097 4.241 4.340 -0.004 0.000 0.235 128 R C 1.860 178.215 176.300 0.092 0.000 1.131 128 R CA 1.626 57.788 56.100 0.103 0.000 0.960 128 R CB -0.971 29.461 30.300 0.220 0.000 0.856 128 R HN 0.392 nan 8.270 nan 0.000 0.436 129 L N 0.366 121.612 121.223 0.037 0.000 2.012 129 L HA -0.111 4.227 4.340 -0.004 0.000 0.210 129 L C 2.061 178.857 176.870 -0.125 0.000 1.073 129 L CA 1.775 56.601 54.840 -0.024 0.000 0.748 129 L CB -0.739 41.127 42.059 -0.323 0.000 0.891 129 L HN 0.310 nan 8.230 nan 0.000 0.431 130 L N -1.477 119.559 121.223 -0.311 0.000 2.012 130 L HA -0.254 4.083 4.340 -0.004 0.000 0.210 130 L C 2.478 179.184 176.870 -0.273 0.000 1.073 130 L CA 1.506 56.076 54.840 -0.451 0.000 0.748 130 L CB -0.744 40.708 42.059 -1.011 0.000 0.891 130 L HN 0.230 nan 8.230 nan 0.000 0.431 131 S N 0.090 115.698 115.700 -0.152 0.000 2.359 131 S HA -0.160 4.307 4.470 -0.004 0.000 0.224 131 S C 1.959 176.592 174.600 0.055 0.000 1.035 131 S CA 1.310 59.556 58.200 0.078 0.000 1.018 131 S CB -0.382 62.900 63.200 0.138 0.000 0.876 131 S HN 0.294 nan 8.310 nan 0.000 0.448 132 L N 0.810 122.062 121.223 0.049 0.000 2.131 132 L HA -0.064 4.273 4.340 -0.004 0.000 0.210 132 L C 1.992 178.898 176.870 0.061 0.000 1.092 132 L CA 0.907 55.787 54.840 0.068 0.000 0.759 132 L CB -0.483 41.646 42.059 0.117 0.000 0.903 132 L HN 0.279 nan 8.230 nan 0.000 0.435 133 L N -0.312 120.932 121.223 0.036 0.000 2.478 133 L HA 0.062 4.400 4.340 -0.004 0.000 0.223 133 L C 1.422 178.311 176.870 0.031 0.000 1.140 133 L CA 0.493 55.350 54.840 0.029 0.000 0.842 133 L CB -0.537 41.522 42.059 -0.000 0.000 0.953 133 L HN 0.461 nan 8.230 nan 0.000 0.452 134 G N 0.703 109.527 108.800 0.041 0.000 2.273 134 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.280 134 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.280 134 G C 0.369 175.309 174.900 0.067 0.000 1.047 134 G CA 0.207 45.342 45.100 0.059 0.000 0.869 134 G HN 0.489 nan 8.290 nan 0.000 0.502 135 A N -0.316 122.541 122.820 0.063 0.000 2.915 135 A HA 0.643 4.961 4.320 -0.004 0.000 0.292 135 A C 1.290 178.982 177.584 0.180 0.000 1.632 135 A CA 0.975 53.056 52.037 0.073 0.000 1.337 135 A CB 0.156 19.152 19.000 -0.005 0.000 1.111 135 A HN 0.474 nan 8.150 nan 0.000 0.569 136 E N 1.848 122.134 120.200 0.144 0.000 2.023 136 E HA -0.206 4.141 4.350 -0.004 0.000 0.196 136 E C 1.090 177.785 176.600 0.159 0.000 1.003 136 E CA 2.097 58.585 56.400 0.146 0.000 0.809 136 E CB -0.027 29.719 29.700 0.077 0.000 0.755 136 E HN 0.807 nan 8.360 nan 0.000 0.449 137 D N -0.532 119.944 120.400 0.126 0.000 2.332 137 D HA 0.070 4.707 4.640 -0.004 0.000 0.244 137 D C 0.569 176.969 176.300 0.168 0.000 1.136 137 D CA 0.340 54.416 54.000 0.126 0.000 0.884 137 D CB -0.917 39.933 40.800 0.082 0.000 0.906 137 D HN 0.145 nan 8.370 nan 0.000 0.520 138 G N -0.213 108.724 108.800 0.229 0.000 2.491 138 G HA2 0.371 4.329 3.960 -0.004 0.000 0.238 138 G HA3 0.371 4.329 3.960 -0.004 0.000 0.238 138 G C -0.309 174.745 174.900 0.257 0.000 1.277 138 G CA -0.386 44.828 45.100 0.190 0.000 0.851 138 G HN 0.146 nan 8.290 nan 0.000 0.573 139 V N 2.791 122.788 119.914 0.138 0.000 2.487 139 V HA 0.347 4.464 4.120 -0.004 0.000 0.298 139 V C -0.438 175.686 176.094 0.049 0.000 1.028 139 V CA -0.833 61.556 62.300 0.149 0.000 0.860 139 V CB 1.574 33.502 31.823 0.175 0.000 0.991 139 V HN 0.636 nan 8.190 nan 0.000 0.427 140 L N 7.040 128.294 121.223 0.052 0.000 2.297 140 L HA 0.568 4.906 4.340 -0.004 0.000 0.277 140 L C -0.332 176.494 176.870 -0.074 0.000 1.040 140 L CA 0.007 54.831 54.840 -0.026 0.000 0.867 140 L CB 1.206 43.268 42.059 0.005 0.000 1.244 140 L HN 0.469 nan 8.230 nan 0.000 0.433 141 V N 5.783 125.598 119.914 -0.165 0.000 2.461 141 V HA 0.395 4.512 4.120 -0.004 0.000 0.275 141 V C -0.127 175.725 176.094 -0.404 0.000 1.047 141 V CA -0.427 61.685 62.300 -0.314 0.000 0.955 141 V CB 1.216 32.752 31.823 -0.478 0.000 0.988 141 V HN 0.615 nan 8.190 nan 0.000 0.471 142 L N 4.867 125.948 121.223 -0.237 0.000 2.410 142 L HA 0.562 4.900 4.340 -0.004 0.000 0.270 142 L C -0.230 176.620 176.870 -0.034 0.000 0.983 142 L CA -0.179 54.610 54.840 -0.085 0.000 0.822 142 L CB 1.761 43.864 42.059 0.073 0.000 1.285 142 L HN 0.681 nan 8.230 nan 0.000 0.409 143 H N 3.591 122.739 119.070 0.130 0.000 2.690 143 H HA 0.139 4.693 4.556 -0.004 0.000 0.365 143 H C 0.618 175.901 175.328 -0.076 0.000 1.142 143 H CA -0.367 55.727 56.048 0.076 0.000 1.417 143 H CB 1.111 30.959 29.762 0.144 0.000 1.446 143 H HN 0.569 nan 8.280 nan 0.000 0.599 144 L N 1.779 122.868 121.223 -0.223 0.000 2.291 144 L HA 0.069 4.406 4.340 -0.004 0.000 0.214 144 L C 1.380 177.977 176.870 -0.456 0.000 1.120 144 L CA 1.631 55.913 54.840 -0.930 0.000 0.799 144 L CB -0.765 40.192 42.059 -1.836 0.000 0.925 144 L HN 1.045 nan 8.230 nan 0.000 0.446 145 G N -1.681 107.152 108.800 0.055 0.000 2.760 145 G HA2 -0.070 3.888 3.960 -0.004 0.000 0.246 145 G HA3 -0.070 3.888 3.960 -0.004 0.000 0.246 145 G C 0.341 175.423 174.900 0.304 0.000 1.359 145 G CA -0.739 44.478 45.100 0.196 0.000 0.861 145 G HN 0.557 nan 8.290 nan 0.000 0.541 146 G N -0.832 108.061 108.800 0.156 0.000 2.474 146 G HA2 0.560 4.518 3.960 -0.004 0.000 0.233 146 G HA3 0.560 4.518 3.960 -0.004 0.000 0.233 146 G C 1.224 176.180 174.900 0.093 0.000 1.278 146 G CA 1.069 46.099 45.100 -0.117 0.000 0.861 146 G HN 2.100 nan 8.290 nan 0.000 0.567 147 A N 1.928 124.731 122.820 -0.029 0.000 2.178 147 A HA 0.291 4.608 4.320 -0.004 0.000 0.211 147 A C 0.644 178.350 177.584 0.203 0.000 1.157 147 A CA -0.110 51.992 52.037 0.109 0.000 0.780 147 A CB -0.456 18.506 19.000 -0.065 0.000 0.828 147 A HN 0.904 nan 8.150 nan 0.000 0.476 148 Y N -0.278 120.055 120.300 0.055 0.000 3.015 148 Y HA -0.149 4.399 4.550 -0.004 0.000 0.216 148 Y C 1.665 177.586 175.900 0.034 0.000 1.134 148 Y CA 0.869 58.997 58.100 0.047 0.000 0.783 148 Y CB -1.915 36.583 38.460 0.063 0.000 1.133 148 Y HN 0.869 nan 8.280 nan 0.000 0.422 149 G N -0.364 108.501 108.800 0.108 0.000 4.933 149 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.285 149 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.285 149 G C -0.164 174.767 174.900 0.052 0.000 1.596 149 G CA 0.303 45.445 45.100 0.070 0.000 1.081 149 G HN 0.608 nan 8.290 nan 0.000 0.710 150 E N 1.502 121.751 120.200 0.080 0.000 2.113 150 E HA 0.652 5.000 4.350 -0.004 0.000 0.273 150 E C 1.188 177.851 176.600 0.105 0.000 0.924 150 E CA -0.251 56.188 56.400 0.066 0.000 0.764 150 E CB 1.262 30.998 29.700 0.060 0.000 1.104 150 E HN 0.418 nan 8.360 nan 0.000 0.406 151 K N 2.634 123.074 120.400 0.067 0.000 2.059 151 K HA -0.192 4.125 4.320 -0.004 0.000 0.212 151 K C 1.622 178.381 176.600 0.265 0.000 1.050 151 K CA 1.616 57.983 56.287 0.133 0.000 0.927 151 K CB -0.194 32.267 32.500 -0.064 0.000 0.714 151 K HN 0.724 nan 8.250 nan 0.000 0.447 152 G N 1.167 110.064 108.800 0.162 0.000 2.446 152 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.217 152 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.217 152 G C 1.444 176.425 174.900 0.135 0.000 1.168 152 G CA 1.043 46.231 45.100 0.147 0.000 0.771 152 G HN 0.200 nan 8.290 nan 0.000 0.551 153 K N 0.593 121.066 120.400 0.120 0.000 2.062 153 K HA 0.261 4.578 4.320 -0.004 0.000 0.205 153 K C 2.874 179.548 176.600 0.124 0.000 1.051 153 K CA 0.969 57.316 56.287 0.101 0.000 0.941 153 K CB -0.403 32.146 32.500 0.081 0.000 0.719 153 K HN 0.231 nan 8.250 nan 0.000 0.440 154 A N 1.188 124.114 122.820 0.176 0.000 1.873 154 A HA -0.235 4.082 4.320 -0.004 0.000 0.218 154 A C 2.183 179.877 177.584 0.182 0.000 1.193 154 A CA 1.880 54.049 52.037 0.219 0.000 0.629 154 A CB -0.940 18.267 19.000 0.345 0.000 0.826 154 A HN 0.339 nan 8.150 nan 0.000 0.447 155 L N 0.126 121.445 121.223 0.160 0.000 2.042 155 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 155 L C 2.804 179.738 176.870 0.107 0.000 1.076 155 L CA 2.220 57.081 54.840 0.035 0.000 0.749 155 L CB -0.326 41.735 42.059 0.003 0.000 0.893 155 L HN 0.610 nan 8.230 nan 0.000 0.432 156 R N -0.503 120.058 120.500 0.101 0.000 2.148 156 R HA -0.142 4.196 4.340 -0.004 0.000 0.223 156 R C 2.129 178.475 176.300 0.077 0.000 1.088 156 R CA 1.037 57.184 56.100 0.079 0.000 0.985 156 R CB -0.464 29.872 30.300 0.060 0.000 0.880 156 R HN 0.377 nan 8.270 nan 0.000 0.451 157 R N -0.200 120.358 120.500 0.095 0.000 2.073 157 R HA -0.073 4.265 4.340 -0.004 0.000 0.229 157 R C 2.118 178.473 176.300 0.092 0.000 1.120 157 R CA 1.542 57.686 56.100 0.074 0.000 0.967 157 R CB -0.437 29.900 30.300 0.062 0.000 0.862 157 R HN 0.182 nan 8.270 nan 0.000 0.436 158 F N 1.190 121.124 119.950 -0.027 0.000 2.065 158 F HA -0.281 4.244 4.527 -0.004 0.000 0.298 158 F C 2.085 177.851 175.800 -0.056 0.000 1.112 158 F CA 1.608 59.580 58.000 -0.048 0.000 1.212 158 F CB -0.343 38.603 39.000 -0.089 0.000 0.975 158 F HN -0.267 nan 8.300 nan 0.000 0.476 159 V N 0.032 119.987 119.914 0.067 0.000 2.358 159 V HA -0.268 3.849 4.120 -0.004 0.000 0.246 159 V C 2.288 178.337 176.094 -0.075 0.000 1.047 159 V CA 2.134 64.416 62.300 -0.030 0.000 1.035 159 V CB -0.737 31.109 31.823 0.039 0.000 0.658 159 V HN 0.330 nan 8.190 nan 0.000 0.452 160 E N 1.084 121.261 120.200 -0.038 0.000 2.072 160 E HA -0.178 4.169 4.350 -0.004 0.000 0.191 160 E C 1.895 178.453 176.600 -0.070 0.000 0.985 160 E CA 1.406 57.780 56.400 -0.043 0.000 0.801 160 E CB -0.350 29.339 29.700 -0.018 0.000 0.750 160 E HN 0.565 nan 8.360 nan 0.000 0.452 161 N N -0.256 118.391 118.700 -0.088 0.000 2.453 161 N HA -0.059 4.679 4.740 -0.004 0.000 0.183 161 N C 1.271 176.686 175.510 -0.157 0.000 1.041 161 N CA 0.650 53.636 53.050 -0.106 0.000 0.900 161 N CB 0.085 38.518 38.487 -0.091 0.000 0.961 161 N HN 0.284 nan 8.380 nan 0.000 0.443 162 L N 0.299 121.391 121.223 -0.219 0.000 2.515 162 L HA 0.170 4.508 4.340 -0.004 0.000 0.223 162 L C 2.304 179.082 176.870 -0.153 0.000 1.079 162 L CA -0.022 54.678 54.840 -0.234 0.000 0.857 162 L CB 0.008 41.834 42.059 -0.388 0.000 1.050 162 L HN 0.099 nan 8.230 nan 0.000 0.476 163 R N 0.710 121.138 120.500 -0.121 0.000 2.152 163 R HA -0.080 4.258 4.340 -0.004 0.000 0.232 163 R C 1.750 178.007 176.300 -0.072 0.000 1.117 163 R CA 1.559 57.606 56.100 -0.089 0.000 0.981 163 R CB -0.600 29.659 30.300 -0.068 0.000 0.870 163 R HN 0.219 nan 8.270 nan 0.000 0.451 164 G N 0.822 109.583 108.800 -0.066 0.000 2.880 164 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.209 164 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.209 164 G C 0.155 175.025 174.900 -0.050 0.000 1.157 164 G CA -0.288 44.782 45.100 -0.051 0.000 0.779 164 G HN 0.230 nan 8.290 nan 0.000 0.539 165 E N 1.016 121.179 120.200 -0.062 0.000 2.110 165 E HA 0.106 4.453 4.350 -0.004 0.000 0.300 165 E C 0.918 177.489 176.600 -0.049 0.000 1.278 165 E CA -0.216 56.154 56.400 -0.051 0.000 1.365 165 E CB 0.707 30.369 29.700 -0.063 0.000 1.283 165 E HN 0.565 nan 8.360 nan 0.000 0.490 166 E N 1.925 122.099 120.200 -0.044 0.000 2.068 166 E HA -0.303 4.045 4.350 -0.004 0.000 0.207 166 E C 1.677 178.243 176.600 -0.056 0.000 1.032 166 E CA 1.877 58.245 56.400 -0.052 0.000 0.839 166 E CB 0.188 29.863 29.700 -0.042 0.000 0.758 166 E HN 0.455 nan 8.360 nan 0.000 0.457 167 E N -0.592 119.596 120.200 -0.020 0.000 2.106 167 E HA -0.167 4.181 4.350 -0.004 0.000 0.192 167 E C 2.100 178.736 176.600 0.061 0.000 0.984 167 E CA 1.209 57.620 56.400 0.018 0.000 0.806 167 E CB 0.142 29.886 29.700 0.072 0.000 0.750 167 E HN 0.176 nan 8.360 nan 0.000 0.458 168 V N 1.350 121.291 119.914 0.045 0.000 2.295 168 V HA -0.278 3.840 4.120 -0.004 0.000 0.246 168 V C 2.410 178.504 176.094 -0.001 0.000 1.049 168 V CA 1.594 63.926 62.300 0.053 0.000 1.024 168 V CB -0.448 31.373 31.823 -0.003 0.000 0.648 168 V HN 0.370 nan 8.190 nan 0.000 0.447 169 L N -0.387 120.796 121.223 -0.067 0.000 2.349 169 L HA -0.185 4.153 4.340 -0.004 0.000 0.220 169 L C 2.625 179.392 176.870 -0.172 0.000 1.130 169 L CA 1.323 56.096 54.840 -0.112 0.000 0.791 169 L CB -0.621 41.373 42.059 -0.110 0.000 0.918 169 L HN 0.280 nan 8.230 nan 0.000 0.444 170 R N -0.583 119.765 120.500 -0.253 0.000 2.152 170 R HA -0.171 4.166 4.340 -0.004 0.000 0.232 170 R C 1.453 177.369 176.300 -0.639 0.000 1.117 170 R CA 1.570 57.368 56.100 -0.503 0.000 0.981 170 R CB 0.084 29.943 30.300 -0.735 0.000 0.870 170 R HN 0.348 nan 8.270 nan 0.000 0.451 171 Y N -1.435 118.830 120.300 -0.058 0.000 2.430 171 Y HA 0.184 4.731 4.550 -0.004 0.000 0.254 171 Y C 0.054 175.909 175.900 -0.074 0.000 1.088 171 Y CA -0.818 57.252 58.100 -0.050 0.000 1.267 171 Y CB 0.267 38.700 38.460 -0.044 0.000 1.204 171 Y HN -0.055 nan 8.280 nan 0.000 0.515 172 L N 1.692 122.922 121.223 0.012 0.000 2.499 172 L HA 0.470 4.807 4.340 -0.004 0.000 0.273 172 L C 0.066 176.865 176.870 -0.118 0.000 1.195 172 L CA -0.120 54.694 54.840 -0.043 0.000 0.882 172 L CB 0.133 42.150 42.059 -0.071 0.000 1.133 172 L HN 0.133 nan 8.230 nan 0.000 0.483 173 A N 6.052 128.801 122.820 -0.119 0.000 2.414 173 A HA 0.729 5.046 4.320 -0.004 0.000 0.306 173 A C -1.194 176.314 177.584 -0.128 0.000 1.054 173 A CA -0.719 51.200 52.037 -0.197 0.000 0.724 173 A CB 1.029 19.926 19.000 -0.172 0.000 1.267 173 A HN 0.667 nan 8.150 nan 0.000 0.418 174 L N 0.976 122.128 121.223 -0.119 0.000 2.334 174 L HA 0.622 4.960 4.340 -0.004 0.000 0.275 174 L C 0.289 177.134 176.870 -0.042 0.000 1.036 174 L CA -0.416 54.389 54.840 -0.058 0.000 0.807 174 L CB 1.622 43.663 42.059 -0.031 0.000 1.231 174 L HN 0.836 nan 8.230 nan 0.000 0.438 175 E N 2.322 122.516 120.200 -0.011 0.000 2.248 175 E HA 0.181 4.529 4.350 -0.004 0.000 0.267 175 E C -1.006 175.737 176.600 0.239 0.000 0.877 175 E CA -0.835 55.607 56.400 0.071 0.000 0.759 175 E CB 1.568 31.254 29.700 -0.023 0.000 1.182 175 E HN 0.650 nan 8.360 nan 0.000 0.418 176 N N 2.683 121.541 118.700 0.264 0.000 2.479 176 N HA -0.014 4.724 4.740 -0.004 0.000 0.257 176 N C -0.717 175.035 175.510 0.403 0.000 1.232 176 N CA 0.131 53.368 53.050 0.313 0.000 0.920 176 N CB 1.020 39.672 38.487 0.274 0.000 1.105 176 N HN 0.487 nan 8.380 nan 0.000 0.444 177 D N -1.598 118.909 120.400 0.178 0.000 2.497 177 D HA 0.198 4.835 4.640 -0.004 0.000 0.243 177 D C 0.694 176.854 176.300 -0.232 0.000 1.039 177 D CA -0.821 53.029 54.000 -0.251 0.000 1.052 177 D CB 0.952 41.508 40.800 -0.407 0.000 1.344 177 D HN 0.613 nan 8.370 nan 0.000 0.553 178 E N -0.252 119.686 120.200 -0.436 0.000 2.274 178 E HA -0.132 4.215 4.350 -0.004 0.000 0.194 178 E C 1.670 178.178 176.600 -0.153 0.000 0.996 178 E CA 1.039 57.327 56.400 -0.187 0.000 0.840 178 E CB 0.147 29.760 29.700 -0.143 0.000 0.772 178 E HN 0.436 nan 8.360 nan 0.000 0.491 179 R N -0.775 119.606 120.500 -0.198 0.000 2.144 179 R HA 0.333 4.670 4.340 -0.004 0.000 0.195 179 R C 1.947 178.099 176.300 -0.247 0.000 1.077 179 R CA 0.437 56.421 56.100 -0.194 0.000 1.120 179 R CB 0.151 30.334 30.300 -0.196 0.000 1.060 179 R HN 0.245 nan 8.270 nan 0.000 0.520 180 L N -1.359 119.668 121.223 -0.326 0.000 2.467 180 L HA 0.242 4.579 4.340 -0.004 0.000 0.213 180 L C -0.311 176.103 176.870 -0.760 0.000 1.053 180 L CA 0.095 54.553 54.840 -0.636 0.000 0.847 180 L CB 0.482 41.998 42.059 -0.905 0.000 1.075 180 L HN 0.106 nan 8.230 nan 0.000 0.479 181 W N 1.573 122.823 121.300 -0.083 0.000 2.393 181 W HA 0.292 4.949 4.660 -0.004 0.000 0.315 181 W C -0.088 176.422 176.519 -0.014 0.000 1.009 181 W CA -0.970 56.343 57.345 -0.052 0.000 1.313 181 W CB 0.532 29.953 29.460 -0.064 0.000 1.269 181 W HN -0.014 nan 8.180 nan 0.000 0.420 182 N N -0.200 118.606 118.700 0.175 0.000 2.379 182 N HA 0.178 4.916 4.740 -0.004 0.000 0.260 182 N C 0.609 176.235 175.510 0.192 0.000 1.254 182 N CA -0.601 52.538 53.050 0.148 0.000 0.958 182 N CB 0.405 38.936 38.487 0.072 0.000 1.208 182 N HN 0.163 nan 8.380 nan 0.000 0.532 183 V N 0.150 120.187 119.914 0.205 0.000 2.392 183 V HA -0.251 3.866 4.120 -0.004 0.000 0.249 183 V C 2.169 178.343 176.094 0.135 0.000 1.059 183 V CA 1.975 64.383 62.300 0.181 0.000 1.051 183 V CB -1.034 30.907 31.823 0.197 0.000 0.658 183 V HN 0.682 nan 8.190 nan 0.000 0.455 184 E N -0.134 120.142 120.200 0.127 0.000 2.038 184 E HA -0.255 4.093 4.350 -0.004 0.000 0.195 184 E C 2.272 178.934 176.600 0.104 0.000 1.000 184 E CA 1.677 58.137 56.400 0.099 0.000 0.803 184 E CB -0.170 29.582 29.700 0.086 0.000 0.750 184 E HN 0.703 nan 8.360 nan 0.000 0.448 185 E N 0.255 120.541 120.200 0.144 0.000 2.077 185 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 185 E C 2.215 178.889 176.600 0.123 0.000 0.989 185 E CA 1.143 57.657 56.400 0.191 0.000 0.800 185 E CB -0.018 29.903 29.700 0.368 0.000 0.746 185 E HN 0.058 nan 8.360 nan 0.000 0.452 186 V N 1.513 121.495 119.914 0.112 0.000 2.392 186 V HA -0.259 3.858 4.120 -0.004 0.000 0.249 186 V C 2.295 178.391 176.094 0.004 0.000 1.059 186 V CA 1.460 63.770 62.300 0.018 0.000 1.051 186 V CB -0.416 31.441 31.823 0.057 0.000 0.658 186 V HN 0.271 nan 8.190 nan 0.000 0.455 187 L N -0.595 120.649 121.223 0.036 0.000 2.083 187 L HA -0.214 4.124 4.340 -0.004 0.000 0.209 187 L C 2.595 179.469 176.870 0.007 0.000 1.083 187 L CA 1.697 56.550 54.840 0.021 0.000 0.752 187 L CB -0.499 41.584 42.059 0.040 0.000 0.899 187 L HN 0.324 nan 8.230 nan 0.000 0.433 188 K N -0.230 120.180 120.400 0.018 0.000 2.025 188 K HA -0.124 4.193 4.320 -0.004 0.000 0.207 188 K C 2.253 178.850 176.600 -0.005 0.000 1.049 188 K CA 1.333 57.628 56.287 0.013 0.000 0.933 188 K CB -0.319 32.202 32.500 0.034 0.000 0.714 188 K HN 0.264 nan 8.250 nan 0.000 0.438 189 A N 1.787 124.591 122.820 -0.027 0.000 1.883 189 A HA -0.156 4.161 4.320 -0.004 0.000 0.217 189 A C 2.430 180.006 177.584 -0.013 0.000 1.186 189 A CA 1.994 54.011 52.037 -0.034 0.000 0.624 189 A CB -0.821 18.101 19.000 -0.131 0.000 0.822 189 A HN 0.346 nan 8.150 nan 0.000 0.444 190 A N -0.529 122.271 122.820 -0.033 0.000 1.877 190 A HA -0.204 4.114 4.320 -0.004 0.000 0.216 190 A C 1.965 179.511 177.584 -0.063 0.000 1.186 190 A CA 1.739 53.742 52.037 -0.057 0.000 0.620 190 A CB -0.635 18.312 19.000 -0.088 0.000 0.822 190 A HN 0.626 nan 8.150 nan 0.000 0.443 191 E N -0.495 119.677 120.200 -0.047 0.000 2.070 191 E HA -0.226 4.121 4.350 -0.004 0.000 0.197 191 E C 2.332 178.911 176.600 -0.036 0.000 1.004 191 E CA 1.149 57.524 56.400 -0.040 0.000 0.805 191 E CB -0.291 29.396 29.700 -0.021 0.000 0.744 191 E HN 0.614 nan 8.360 nan 0.000 0.451 192 A N 0.718 123.523 122.820 -0.025 0.000 1.940 192 A HA -0.171 4.147 4.320 -0.004 0.000 0.219 192 A C 2.103 179.666 177.584 -0.035 0.000 1.176 192 A CA 1.213 53.238 52.037 -0.021 0.000 0.631 192 A CB -0.473 18.524 19.000 -0.005 0.000 0.814 192 A HN 0.185 nan 8.150 nan 0.000 0.446 193 L N -1.604 119.592 121.223 -0.044 0.000 2.446 193 L HA 0.188 4.526 4.340 -0.004 0.000 0.219 193 L C 1.604 178.424 176.870 -0.083 0.000 1.116 193 L CA 0.519 55.319 54.840 -0.067 0.000 0.844 193 L CB -0.193 41.821 42.059 -0.075 0.000 0.970 193 L HN 0.587 nan 8.230 nan 0.000 0.457 194 G N 1.190 109.940 108.800 -0.084 0.000 2.198 194 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.257 194 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.257 194 G C 0.044 174.861 174.900 -0.137 0.000 1.042 194 G CA 0.295 45.336 45.100 -0.098 0.000 0.791 194 G HN 0.282 nan 8.290 nan 0.000 0.502 195 V N -3.600 116.217 119.914 -0.163 0.000 2.960 195 V HA 0.976 5.094 4.120 -0.004 0.000 0.315 195 V C -2.105 173.784 176.094 -0.340 0.000 1.087 195 V CA -2.801 59.358 62.300 -0.235 0.000 0.982 195 V CB 2.075 33.778 31.823 -0.199 0.000 1.039 195 V HN 0.053 nan 8.190 nan 0.000 0.437 196 P HA 0.343 nan 4.420 nan 0.000 0.272 196 P C -0.821 176.100 177.300 -0.632 0.000 1.240 196 P CA -0.205 62.311 63.100 -0.974 0.000 0.791 196 P CB 0.669 31.053 31.700 -2.193 0.000 0.978 197 V N 2.031 121.682 119.914 -0.440 0.000 2.417 197 V HA 0.207 4.325 4.120 -0.004 0.000 0.291 197 V C 0.064 176.310 176.094 0.254 0.000 1.024 197 V CA -0.649 61.615 62.300 -0.060 0.000 0.861 197 V CB 1.877 33.718 31.823 0.030 0.000 0.985 197 V HN 0.204 nan 8.190 nan 0.000 0.436 198 V N 6.137 126.166 119.914 0.193 0.000 2.383 198 V HA 0.315 4.432 4.120 -0.004 0.000 0.275 198 V C 0.062 176.197 176.094 0.069 0.000 1.036 198 V CA -0.423 61.979 62.300 0.170 0.000 0.889 198 V CB 1.688 33.456 31.823 -0.091 0.000 0.985 198 V HN 0.618 nan 8.190 nan 0.000 0.459 199 V N 4.599 124.575 119.914 0.104 0.000 2.432 199 V HA 0.285 4.403 4.120 -0.004 0.000 0.275 199 V C 0.140 176.262 176.094 0.047 0.000 1.043 199 V CA -0.431 61.923 62.300 0.091 0.000 0.925 199 V CB 1.570 33.442 31.823 0.082 0.000 0.985 199 V HN 0.859 nan 8.190 nan 0.000 0.466 200 D N 3.708 124.157 120.400 0.083 0.000 2.373 200 D HA 0.132 4.769 4.640 -0.004 0.000 0.227 200 D C 1.361 177.695 176.300 0.057 0.000 1.091 200 D CA 0.086 54.111 54.000 0.042 0.000 0.840 200 D CB 2.083 42.859 40.800 -0.040 0.000 1.060 200 D HN 0.708 nan 8.370 nan 0.000 0.502 201 T N 1.879 116.440 114.554 0.011 0.000 2.788 201 T HA -0.226 4.122 4.350 -0.004 0.000 0.268 201 T C 1.886 176.629 174.700 0.072 0.000 1.044 201 T CA 0.694 62.812 62.100 0.031 0.000 1.139 201 T CB -0.123 68.719 68.868 -0.043 0.000 0.867 201 T HN 0.336 nan 8.240 nan 0.000 0.454 202 L N 0.931 122.159 121.223 0.008 0.000 2.109 202 L HA 0.117 4.455 4.340 -0.004 0.000 0.207 202 L C 2.452 179.425 176.870 0.171 0.000 1.086 202 L CA 1.579 56.453 54.840 0.056 0.000 0.760 202 L CB -0.898 41.175 42.059 0.023 0.000 0.910 202 L HN 0.424 nan 8.230 nan 0.000 0.437 203 H N -2.302 116.847 119.070 0.130 0.000 2.353 203 H HA -0.217 4.337 4.556 -0.003 0.000 0.300 203 H C 2.097 177.486 175.328 0.101 0.000 1.090 203 H CA 1.290 57.408 56.048 0.118 0.000 1.327 203 H CB -0.021 29.838 29.762 0.161 0.000 1.383 203 H HN 0.540 nan 8.280 nan 0.000 0.508 204 H N 0.730 119.906 119.070 0.177 0.000 2.321 204 H HA -0.085 4.469 4.556 -0.003 0.000 0.300 204 H C 2.311 177.680 175.328 0.068 0.000 1.087 204 H CA 1.507 57.617 56.048 0.104 0.000 1.319 204 H CB -0.182 29.625 29.762 0.075 0.000 1.379 204 H HN 0.340 nan 8.280 nan 0.000 0.501 205 A N 0.544 123.409 122.820 0.074 0.000 1.908 205 A HA -0.149 4.169 4.320 -0.004 0.000 0.218 205 A C 2.505 180.064 177.584 -0.041 0.000 1.181 205 A CA 1.771 53.814 52.037 0.009 0.000 0.627 205 A CB -0.928 18.108 19.000 0.059 0.000 0.818 205 A HN 0.495 nan 8.150 nan 0.000 0.445 206 L N -1.375 119.849 121.223 0.002 0.000 2.109 206 L HA -0.051 4.286 4.340 -0.004 0.000 0.207 206 L C 0.997 177.833 176.870 -0.056 0.000 1.086 206 L CA 1.163 55.997 54.840 -0.010 0.000 0.760 206 L CB -0.183 41.894 42.059 0.030 0.000 0.910 206 L HN 0.454 nan 8.230 nan 0.000 0.437 207 N N -0.866 117.786 118.700 -0.079 0.000 2.752 207 N HA 0.137 4.875 4.740 -0.004 0.000 0.260 207 N C -2.015 173.385 175.510 -0.184 0.000 1.562 207 N CA -1.472 51.517 53.050 -0.102 0.000 0.788 207 N CB 0.805 39.255 38.487 -0.063 0.000 1.192 207 N HN -0.141 nan 8.380 nan 0.000 0.503 208 P HA 0.161 nan 4.420 nan 0.000 0.224 208 P C 0.968 178.157 177.300 -0.185 0.000 1.157 208 P CA 1.025 63.782 63.100 -0.571 0.000 0.799 208 P CB 0.406 31.818 31.700 -0.480 0.000 0.809 209 G N 1.314 110.056 108.800 -0.097 0.000 2.561 209 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.289 209 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.289 209 G C 1.074 175.967 174.900 -0.012 0.000 1.169 209 G CA 0.555 45.638 45.100 -0.029 0.000 0.980 209 G HN 0.290 nan 8.290 nan 0.000 0.550 210 R N -0.346 120.168 120.500 0.023 0.000 2.254 210 R HA 0.340 4.678 4.340 -0.004 0.000 0.195 210 R C 0.882 177.215 176.300 0.056 0.000 0.957 210 R CA -0.016 56.102 56.100 0.030 0.000 1.024 210 R CB -0.079 30.238 30.300 0.029 0.000 0.952 210 R HN 0.404 nan 8.270 nan 0.000 0.484 211 L N 3.279 124.565 121.223 0.104 0.000 2.305 211 L HA 0.307 4.644 4.340 -0.004 0.000 0.281 211 L C -2.035 174.967 176.870 0.219 0.000 1.085 211 L CA -2.180 52.749 54.840 0.147 0.000 0.813 211 L CB 0.578 42.739 42.059 0.171 0.000 1.157 211 L HN -0.141 nan 8.230 nan 0.000 0.436 212 P HA 0.017 nan 4.420 nan 0.000 0.274 212 P C 0.623 177.969 177.300 0.076 0.000 1.246 212 P CA -0.604 62.590 63.100 0.156 0.000 0.795 212 P CB 1.126 32.863 31.700 0.062 0.000 1.006 213 L N 1.531 122.767 121.223 0.021 0.000 1.990 213 L HA -0.219 4.119 4.340 -0.004 0.000 0.213 213 L C 2.409 179.156 176.870 -0.205 0.000 1.072 213 L CA 2.090 56.787 54.840 -0.238 0.000 0.755 213 L CB -1.397 40.596 42.059 -0.110 0.000 0.889 213 L HN 0.518 nan 8.230 nan 0.000 0.432 214 E N -1.105 119.024 120.200 -0.118 0.000 2.130 214 E HA -0.293 4.055 4.350 -0.004 0.000 0.196 214 E C 1.934 178.449 176.600 -0.141 0.000 0.998 214 E CA 1.558 57.880 56.400 -0.129 0.000 0.806 214 E CB 0.069 29.722 29.700 -0.078 0.000 0.738 214 E HN 0.530 nan 8.360 nan 0.000 0.459 215 E N -0.156 119.985 120.200 -0.098 0.000 2.076 215 E HA -0.001 4.346 4.350 -0.004 0.000 0.190 215 E C 1.723 178.274 176.600 -0.081 0.000 0.979 215 E CA 1.027 57.386 56.400 -0.068 0.000 0.807 215 E CB -0.341 29.348 29.700 -0.019 0.000 0.761 215 E HN 0.344 nan 8.360 nan 0.000 0.454 216 A N 0.721 123.470 122.820 -0.118 0.000 1.917 216 A HA -0.200 4.117 4.320 -0.004 0.000 0.219 216 A C 2.216 179.728 177.584 -0.120 0.000 1.182 216 A CA 1.444 53.406 52.037 -0.125 0.000 0.633 216 A CB -0.799 18.012 19.000 -0.314 0.000 0.819 216 A HN 0.247 nan 8.150 nan 0.000 0.448 217 L N -1.563 119.524 121.223 -0.228 0.000 2.056 217 L HA -0.149 4.188 4.340 -0.004 0.000 0.207 217 L C 2.843 179.467 176.870 -0.411 0.000 1.078 217 L CA 1.399 55.998 54.840 -0.401 0.000 0.749 217 L CB -0.509 41.165 42.059 -0.642 0.000 0.901 217 L HN 0.339 nan 8.230 nan 0.000 0.433 218 R N 0.035 120.375 120.500 -0.267 0.000 2.120 218 R HA -0.129 4.208 4.340 -0.004 0.000 0.234 218 R C 2.208 178.499 176.300 -0.014 0.000 1.123 218 R CA 1.235 57.248 56.100 -0.145 0.000 0.975 218 R CB -0.209 30.033 30.300 -0.096 0.000 0.866 218 R HN 0.344 nan 8.270 nan 0.000 0.446 219 L N -1.034 120.192 121.223 0.005 0.000 2.249 219 L HA 0.069 4.407 4.340 -0.004 0.000 0.207 219 L C 2.455 179.397 176.870 0.120 0.000 1.090 219 L CA 0.676 55.549 54.840 0.056 0.000 0.802 219 L CB -0.242 41.840 42.059 0.039 0.000 0.947 219 L HN 0.135 nan 8.230 nan 0.000 0.453 220 A N -0.359 122.561 122.820 0.166 0.000 1.968 220 A HA -0.120 4.197 4.320 -0.004 0.000 0.217 220 A C 2.016 179.906 177.584 0.510 0.000 1.169 220 A CA 1.000 53.212 52.037 0.292 0.000 0.638 220 A CB -0.518 18.673 19.000 0.317 0.000 0.812 220 A HN 0.241 nan 8.150 nan 0.000 0.446 221 F N 0.322 120.379 119.950 0.178 0.000 2.102 221 F HA -0.002 4.522 4.527 -0.006 0.000 0.298 221 F C -0.487 175.464 175.800 0.252 0.000 1.105 221 F CA 1.062 59.190 58.000 0.214 0.000 1.239 221 F CB -1.796 37.250 39.000 0.077 0.000 0.991 221 F HN 0.179 nan 8.300 nan 0.000 0.474 222 P HA -0.110 nan 4.420 nan 0.000 0.226 222 P C 1.424 178.809 177.300 0.142 0.000 1.146 222 P CA 1.712 64.928 63.100 0.193 0.000 0.773 222 P CB -0.528 31.249 31.700 0.128 0.000 0.772 223 T N -6.249 108.387 114.554 0.137 0.000 3.118 223 T HA -0.063 4.285 4.350 -0.004 0.000 0.260 223 T C 0.141 174.708 174.700 -0.223 0.000 1.139 223 T CA -0.121 61.936 62.100 -0.073 0.000 1.085 223 T CB -0.634 68.130 68.868 -0.174 0.000 0.934 223 T HN -0.032 nan 8.240 nan 0.000 0.518 224 W N 1.513 122.794 121.300 -0.033 0.000 2.469 224 W HA 0.658 5.317 4.660 -0.002 0.000 0.320 224 W C 1.364 177.853 176.519 -0.050 0.000 1.086 224 W CA -1.459 55.849 57.345 -0.063 0.000 1.211 224 W CB 1.157 30.546 29.460 -0.119 0.000 1.298 224 W HN -0.124 nan 8.180 nan 0.000 0.525 225 R N 1.672 122.262 120.500 0.149 0.000 2.064 225 R HA 0.028 4.365 4.340 -0.004 0.000 0.228 225 R C 1.825 178.185 176.300 0.100 0.000 1.144 225 R CA 1.563 57.714 56.100 0.085 0.000 0.932 225 R CB -0.787 29.537 30.300 0.040 0.000 0.833 225 R HN 0.667 nan 8.270 nan 0.000 0.429 226 G N 0.177 109.049 108.800 0.119 0.000 3.286 226 G HA2 0.148 4.105 3.960 -0.004 0.000 0.173 226 G HA3 0.148 4.105 3.960 -0.004 0.000 0.173 226 G C -0.541 174.366 174.900 0.012 0.000 1.704 226 G CA -0.523 44.614 45.100 0.062 0.000 1.041 226 G HN 0.090 nan 8.290 nan 0.000 0.561 227 R N 1.419 121.871 120.500 -0.079 0.000 2.298 227 R HA 0.276 4.613 4.340 -0.004 0.000 0.310 227 R C -2.364 173.561 176.300 -0.624 0.000 1.068 227 R CA -1.215 54.727 56.100 -0.264 0.000 0.957 227 R CB 1.050 31.222 30.300 -0.214 0.000 1.003 227 R HN 0.244 nan 8.270 nan 0.000 0.454 228 P HA 0.018 nan 4.420 nan 0.000 0.272 228 P C -1.022 175.413 177.300 -1.443 0.000 1.223 228 P CA -0.378 61.586 63.100 -1.894 0.000 0.784 228 P CB 0.589 31.083 31.700 -2.009 0.000 0.923 229 L N 2.983 123.245 121.223 -1.602 0.000 2.346 229 L HA 0.636 4.974 4.340 -0.004 0.000 0.276 229 L C -1.176 175.495 176.870 -0.332 0.000 1.006 229 L CA -0.613 53.797 54.840 -0.716 0.000 0.817 229 L CB 1.975 43.729 42.059 -0.508 0.000 1.272 229 L HN 0.078 nan 8.230 nan 0.000 0.421 230 V N 3.757 123.595 119.914 -0.128 0.000 2.823 230 V HA 0.474 4.591 4.120 -0.004 0.000 0.312 230 V C -0.858 175.308 176.094 0.120 0.000 1.072 230 V CA -0.568 61.736 62.300 0.007 0.000 0.937 230 V CB 2.130 33.993 31.823 0.066 0.000 1.013 230 V HN 0.776 nan 8.190 nan 0.000 0.430 231 H N 3.652 122.692 119.070 -0.050 0.000 2.504 231 H HA 0.544 5.097 4.556 -0.004 0.000 0.322 231 H C -0.957 174.274 175.328 -0.162 0.000 1.055 231 H CA -0.700 55.290 56.048 -0.097 0.000 1.231 231 H CB 1.935 31.651 29.762 -0.076 0.000 1.417 231 H HN 0.364 nan 8.280 nan 0.000 0.472 232 L N 3.629 124.771 121.223 -0.135 0.000 2.322 232 L HA 0.733 5.071 4.340 -0.004 0.000 0.281 232 L C -1.060 175.610 176.870 -0.334 0.000 1.014 232 L CA -0.224 54.451 54.840 -0.275 0.000 0.815 232 L CB 1.116 42.895 42.059 -0.466 0.000 1.247 232 L HN 0.748 nan 8.230 nan 0.000 0.421 233 A N 2.834 125.465 122.820 -0.314 0.000 2.602 233 A HA 0.892 5.209 4.320 -0.004 0.000 0.290 233 A C -1.209 176.259 177.584 -0.193 0.000 1.114 233 A CA -0.589 51.247 52.037 -0.334 0.000 0.683 233 A CB 1.595 20.270 19.000 -0.543 0.000 1.281 233 A HN 0.597 nan 8.150 nan 0.000 0.416 234 S N 0.020 115.650 115.700 -0.116 0.000 2.536 234 S HA 0.527 4.995 4.470 -0.004 0.000 0.298 234 S C -0.565 174.059 174.600 0.039 0.000 1.083 234 S CA -0.406 57.777 58.200 -0.028 0.000 0.995 234 S CB 1.627 64.824 63.200 -0.005 0.000 1.058 234 S HN 0.779 nan 8.310 nan 0.000 0.488 235 Q N 2.437 122.269 119.800 0.053 0.000 2.289 235 Q HA 0.055 4.392 4.340 -0.004 0.000 0.273 235 Q C -0.417 175.625 176.000 0.069 0.000 1.029 235 Q CA 0.262 56.108 55.803 0.073 0.000 0.896 235 Q CB 0.345 29.117 28.738 0.056 0.000 1.182 235 Q HN 0.536 nan 8.270 nan 0.000 0.385 236 D N 5.504 125.952 120.400 0.080 0.000 2.401 236 D HA 0.015 4.653 4.640 -0.004 0.000 0.254 236 D C -1.677 174.653 176.300 0.051 0.000 1.192 236 D CA -1.457 52.586 54.000 0.071 0.000 0.885 236 D CB 1.265 42.110 40.800 0.074 0.000 1.147 236 D HN 0.471 nan 8.370 nan 0.000 0.478 237 P HA -0.077 nan 4.420 nan 0.000 0.225 237 P C 0.567 177.882 177.300 0.025 0.000 1.148 237 P CA 1.072 64.192 63.100 0.033 0.000 0.779 237 P CB 0.320 32.039 31.700 0.032 0.000 0.780 238 K N -1.442 118.974 120.400 0.026 0.000 2.355 238 K HA 0.155 4.473 4.320 -0.004 0.000 0.198 238 K C 0.597 177.206 176.600 0.016 0.000 1.039 238 K CA 0.193 56.491 56.287 0.018 0.000 1.075 238 K CB 0.609 33.118 32.500 0.016 0.000 0.870 238 K HN 0.187 nan 8.250 nan 0.000 0.540 239 K N 1.454 121.865 120.400 0.019 0.000 2.352 239 K HA 0.284 4.602 4.320 -0.004 0.000 0.240 239 K C -0.331 176.274 176.600 0.009 0.000 1.017 239 K CA -1.001 55.294 56.287 0.013 0.000 0.851 239 K CB 1.738 34.248 32.500 0.016 0.000 1.261 239 K HN 0.008 nan 8.250 nan 0.000 0.451 240 R N 1.222 121.721 120.500 -0.001 0.000 2.740 240 R HA 0.027 4.364 4.340 -0.004 0.000 0.263 240 R C -2.280 174.019 176.300 -0.002 0.000 0.997 240 R CA -0.764 55.331 56.100 -0.008 0.000 1.108 240 R CB -0.705 29.584 30.300 -0.019 0.000 0.969 240 R HN 0.250 nan 8.270 nan 0.000 0.431 241 P HA -0.068 nan 4.420 nan 0.000 0.261 241 P C 0.632 177.938 177.300 0.010 0.000 1.173 241 P CA 1.375 64.479 63.100 0.006 0.000 0.760 241 P CB 0.473 32.168 31.700 -0.009 0.000 0.783 242 G N 2.065 110.896 108.800 0.052 0.000 2.258 242 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.233 242 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.233 242 G C 0.401 175.329 174.900 0.047 0.000 1.006 242 G CA 0.054 45.204 45.100 0.083 0.000 0.620 242 G HN 0.868 nan 8.290 nan 0.000 0.511 243 A N 1.112 123.938 122.820 0.009 0.000 2.524 243 A HA 0.514 4.832 4.320 -0.004 0.000 0.250 243 A C 0.317 177.956 177.584 0.092 0.000 1.078 243 A CA 0.294 52.320 52.037 -0.018 0.000 0.761 243 A CB -0.260 18.740 19.000 -0.001 0.000 1.012 243 A HN 0.645 nan 8.150 nan 0.000 0.500 244 H N 1.487 120.572 119.070 0.025 0.000 2.722 244 H HA 0.374 4.928 4.556 -0.003 0.000 0.328 244 H C 0.954 176.300 175.328 0.031 0.000 1.067 244 H CA -0.002 56.053 56.048 0.013 0.000 1.447 244 H CB 0.993 30.748 29.762 -0.012 0.000 1.469 244 H HN 0.896 nan 8.280 nan 0.000 0.544 245 A N 3.166 126.081 122.820 0.158 0.000 2.386 245 A HA -0.027 4.290 4.320 -0.004 0.000 0.246 245 A C 0.985 178.663 177.584 0.156 0.000 1.089 245 A CA -0.296 51.827 52.037 0.143 0.000 0.790 245 A CB 0.046 19.115 19.000 0.115 0.000 1.042 245 A HN 0.873 nan 8.150 nan 0.000 0.497 246 F N 0.025 120.004 119.950 0.048 0.000 2.171 246 F HA -0.028 4.497 4.527 -0.004 0.000 0.300 246 F C 1.307 177.132 175.800 0.042 0.000 1.090 246 F CA 2.081 60.105 58.000 0.040 0.000 1.293 246 F CB 0.100 39.118 39.000 0.030 0.000 1.013 246 F HN 0.582 nan 8.300 nan 0.000 0.486 247 R N 0.046 120.656 120.500 0.183 0.000 2.686 247 R HA 0.477 4.814 4.340 -0.004 0.000 0.283 247 R C -1.544 174.814 176.300 0.096 0.000 0.978 247 R CA -0.804 55.370 56.100 0.122 0.000 0.897 247 R CB 1.851 32.289 30.300 0.231 0.000 1.192 247 R HN -0.154 nan 8.270 nan 0.000 0.457 248 V N 3.639 123.603 119.914 0.083 0.000 2.555 248 V HA 0.083 4.201 4.120 -0.004 0.000 0.286 248 V C 0.741 176.930 176.094 0.158 0.000 1.044 248 V CA -0.129 62.195 62.300 0.039 0.000 1.026 248 V CB 1.108 32.850 31.823 -0.135 0.000 0.981 248 V HN 0.957 nan 8.190 nan 0.000 0.480 249 T N 2.710 117.331 114.554 0.112 0.000 2.898 249 T HA 0.181 4.529 4.350 -0.004 0.000 0.301 249 T C 1.175 176.012 174.700 0.229 0.000 1.049 249 T CA -0.213 61.975 62.100 0.147 0.000 1.095 249 T CB 0.808 69.732 68.868 0.093 0.000 0.976 249 T HN 0.634 nan 8.240 nan 0.000 0.539 250 R N 0.903 121.526 120.500 0.205 0.000 2.094 250 R HA -0.182 4.156 4.340 -0.004 0.000 0.239 250 R C 2.223 178.639 176.300 0.193 0.000 1.137 250 R CA 2.253 58.476 56.100 0.205 0.000 0.943 250 R CB -0.470 29.897 30.300 0.112 0.000 0.850 250 R HN 0.861 nan 8.270 nan 0.000 0.433 251 E N 0.484 120.759 120.200 0.127 0.000 2.065 251 E HA -0.218 4.130 4.350 -0.004 0.000 0.201 251 E C 1.762 178.421 176.600 0.098 0.000 1.016 251 E CA 1.923 58.380 56.400 0.096 0.000 0.818 251 E CB -0.242 29.498 29.700 0.066 0.000 0.749 251 E HN 0.400 nan 8.360 nan 0.000 0.453 252 D N -0.979 119.469 120.400 0.080 0.000 2.144 252 D HA -0.133 4.505 4.640 -0.004 0.000 0.200 252 D C 1.673 177.981 176.300 0.013 0.000 0.978 252 D CA 0.657 54.664 54.000 0.012 0.000 0.833 252 D CB -0.364 40.400 40.800 -0.059 0.000 0.961 252 D HN 0.275 nan 8.370 nan 0.000 0.470 253 W N 2.028 123.339 121.300 0.018 0.000 2.355 253 W HA -0.153 4.505 4.660 -0.002 0.000 0.309 253 W C 2.536 179.063 176.519 0.014 0.000 1.206 253 W CA 1.370 58.725 57.345 0.017 0.000 1.284 253 W CB -0.030 29.440 29.460 0.017 0.000 1.145 253 W HN 0.098 nan 8.180 nan 0.000 0.502 254 E N 0.055 120.423 120.200 0.281 0.000 2.152 254 E HA -0.136 4.211 4.350 -0.004 0.000 0.192 254 E C 1.932 178.598 176.600 0.109 0.000 0.983 254 E CA 0.828 57.328 56.400 0.167 0.000 0.818 254 E CB -0.671 29.097 29.700 0.114 0.000 0.758 254 E HN 0.379 nan 8.360 nan 0.000 0.467 255 R N 0.374 120.926 120.500 0.086 0.000 2.096 255 R HA -0.088 4.250 4.340 -0.004 0.000 0.235 255 R C 2.445 178.765 176.300 0.033 0.000 1.127 255 R CA 1.129 57.258 56.100 0.048 0.000 0.968 255 R CB -0.413 29.907 30.300 0.035 0.000 0.861 255 R HN 0.186 nan 8.270 nan 0.000 0.440 256 L N 1.147 122.394 121.223 0.039 0.000 2.023 256 L HA -0.068 4.270 4.340 -0.004 0.000 0.205 256 L C 2.028 178.935 176.870 0.062 0.000 1.073 256 L CA 1.521 56.373 54.840 0.020 0.000 0.745 256 L CB -0.454 41.586 42.059 -0.031 0.000 0.900 256 L HN 0.069 nan 8.230 nan 0.000 0.435 257 L N -0.887 120.415 121.223 0.133 0.000 2.081 257 L HA -0.224 4.113 4.340 -0.004 0.000 0.212 257 L C 2.460 179.369 176.870 0.066 0.000 1.080 257 L CA 1.442 56.358 54.840 0.127 0.000 0.754 257 L CB -0.856 41.298 42.059 0.159 0.000 0.893 257 L HN 0.263 nan 8.230 nan 0.000 0.433 258 S N -0.301 115.429 115.700 0.050 0.000 2.406 258 S HA -0.052 4.415 4.470 -0.004 0.000 0.228 258 S C 2.038 176.636 174.600 -0.004 0.000 1.020 258 S CA 1.083 59.297 58.200 0.023 0.000 0.965 258 S CB -0.098 63.117 63.200 0.024 0.000 0.798 258 S HN 0.498 nan 8.310 nan 0.000 0.488 259 A N 0.602 123.410 122.820 -0.019 0.000 2.169 259 A HA 0.317 4.635 4.320 -0.004 0.000 0.212 259 A C 0.714 178.226 177.584 -0.120 0.000 1.153 259 A CA 0.063 52.060 52.037 -0.066 0.000 0.756 259 A CB -0.279 18.673 19.000 -0.079 0.000 0.813 259 A HN 0.399 nan 8.150 nan 0.000 0.471 260 L N 1.324 122.497 121.223 -0.084 0.000 2.477 260 L HA 0.110 4.448 4.340 -0.004 0.000 0.272 260 L C -0.958 175.844 176.870 -0.114 0.000 1.157 260 L CA -1.164 53.607 54.840 -0.115 0.000 0.889 260 L CB 0.810 42.889 42.059 0.032 0.000 1.158 260 L HN 0.220 nan 8.230 nan 0.000 0.473 261 P HA 0.095 nan 4.420 nan 0.000 0.236 261 P C 0.453 177.777 177.300 0.040 0.000 1.177 261 P CA 0.479 63.518 63.100 -0.102 0.000 0.773 261 P CB 0.716 32.312 31.700 -0.174 0.000 0.878 262 G N -0.112 108.779 108.800 0.152 0.000 2.554 262 G HA2 0.421 4.379 3.960 -0.004 0.000 0.306 262 G HA3 0.421 4.379 3.960 -0.004 0.000 0.306 262 G C -3.309 171.722 174.900 0.218 0.000 1.320 262 G CA -0.946 44.267 45.100 0.187 0.000 0.800 262 G HN -0.276 nan 8.290 nan 0.000 0.481 263 P HA 0.429 nan 4.420 nan 0.000 0.265 263 P C -0.314 176.981 177.300 -0.009 0.000 1.187 263 P CA 0.426 63.559 63.100 0.055 0.000 0.766 263 P CB 1.259 32.963 31.700 0.006 0.000 0.820 264 A N 2.082 124.885 122.820 -0.029 0.000 2.587 264 A HA 0.525 4.842 4.320 -0.004 0.000 0.293 264 A C -1.269 176.243 177.584 -0.119 0.000 1.087 264 A CA -0.669 51.259 52.037 -0.182 0.000 0.692 264 A CB 1.116 20.084 19.000 -0.054 0.000 1.291 264 A HN 0.385 nan 8.150 nan 0.000 0.407 265 D N 0.887 121.163 120.400 -0.206 0.000 2.225 265 D HA 0.478 5.115 4.640 -0.004 0.000 0.248 265 D C -0.664 175.601 176.300 -0.058 0.000 1.096 265 D CA 0.175 54.110 54.000 -0.107 0.000 0.863 265 D CB 1.708 42.422 40.800 -0.143 0.000 1.156 265 D HN 0.170 nan 8.370 nan 0.000 0.450 266 V N 3.329 123.265 119.914 0.037 0.000 2.378 266 V HA 0.229 4.347 4.120 -0.004 0.000 0.288 266 V C -0.005 176.133 176.094 0.073 0.000 1.016 266 V CA -0.836 61.497 62.300 0.055 0.000 0.840 266 V CB 1.411 33.293 31.823 0.097 0.000 0.994 266 V HN 0.432 nan 8.190 nan 0.000 0.431 267 M N 7.197 126.826 119.600 0.047 0.000 2.077 267 M HA 0.420 4.898 4.480 -0.004 0.000 0.348 267 M C -0.686 175.566 176.300 -0.080 0.000 1.252 267 M CA 0.092 55.391 55.300 -0.001 0.000 1.096 267 M CB 0.930 33.507 32.600 -0.039 0.000 1.568 267 M HN 0.373 nan 8.290 nan 0.000 0.456 268 V N 6.242 126.146 119.914 -0.017 0.000 2.427 268 V HA 0.162 4.279 4.120 -0.004 0.000 0.268 268 V C 0.014 176.031 176.094 -0.128 0.000 1.046 268 V CA -0.155 62.104 62.300 -0.069 0.000 0.970 268 V CB 0.115 31.997 31.823 0.099 0.000 1.001 268 V HN 0.760 nan 8.190 nan 0.000 0.476 269 E N 4.432 124.475 120.200 -0.260 0.000 2.167 269 E HA 0.644 4.991 4.350 -0.004 0.000 0.247 269 E C -0.194 176.210 176.600 -0.327 0.000 0.961 269 E CA -0.160 56.048 56.400 -0.321 0.000 0.797 269 E CB 1.404 30.791 29.700 -0.521 0.000 1.182 269 E HN 0.777 nan 8.360 nan 0.000 0.437 270 A N 2.163 124.882 122.820 -0.168 0.000 2.454 270 A HA 0.387 4.705 4.320 -0.004 0.000 0.302 270 A C 0.666 178.158 177.584 -0.153 0.000 1.079 270 A CA -0.797 51.152 52.037 -0.147 0.000 0.731 270 A CB 1.151 20.049 19.000 -0.170 0.000 1.299 270 A HN 0.246 nan 8.150 nan 0.000 0.413 271 K N 1.042 121.351 120.400 -0.152 0.000 2.283 271 K HA -0.077 4.240 4.320 -0.004 0.000 0.202 271 K C 1.680 177.971 176.600 -0.514 0.000 1.048 271 K CA 1.443 57.632 56.287 -0.164 0.000 0.948 271 K CB -0.347 32.197 32.500 0.074 0.000 0.742 271 K HN 0.822 nan 8.250 nan 0.000 0.458 272 G N 1.303 109.448 108.800 -1.090 0.000 2.744 272 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.211 272 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.211 272 G C 0.350 174.924 174.900 -0.543 0.000 1.143 272 G CA 0.008 44.298 45.100 -1.350 0.000 0.788 272 G HN 0.074 nan 8.290 nan 0.000 0.534 273 K N 0.229 120.417 120.400 -0.354 0.000 1.795 273 K HA -0.243 4.075 4.320 -0.004 0.000 0.138 273 K C 1.823 178.198 176.600 -0.375 0.000 1.027 273 K CA 1.870 58.007 56.287 -0.249 0.000 0.303 273 K CB -1.473 30.890 32.500 -0.229 0.000 0.699 273 K HN 0.481 nan 8.250 nan 0.000 0.789 274 E N 2.485 122.225 120.200 -0.766 0.000 2.418 274 E HA -0.132 4.216 4.350 -0.004 0.000 0.197 274 E C 1.019 177.494 176.600 -0.209 0.000 1.026 274 E CA 1.198 57.102 56.400 -0.827 0.000 0.862 274 E CB -0.055 28.863 29.700 -1.304 0.000 0.799 274 E HN 0.486 nan 8.360 nan 0.000 0.518 275 Q N 0.581 120.260 119.800 -0.201 0.000 2.365 275 Q HA 0.122 4.460 4.340 -0.004 0.000 0.203 275 Q C 1.523 177.486 176.000 -0.062 0.000 0.929 275 Q CA 0.767 56.532 55.803 -0.062 0.000 0.948 275 Q CB 0.098 28.822 28.738 -0.024 0.000 1.043 275 Q HN 0.399 nan 8.270 nan 0.000 0.505 276 G N 0.777 109.521 108.800 -0.093 0.000 3.028 276 G HA2 0.034 3.991 3.960 -0.004 0.000 0.205 276 G HA3 0.034 3.991 3.960 -0.004 0.000 0.205 276 G C 0.679 175.648 174.900 0.115 0.000 1.182 276 G CA -0.253 44.807 45.100 -0.067 0.000 0.860 276 G HN 0.450 nan 8.290 nan 0.000 0.507 277 L N -2.156 119.174 121.223 0.178 0.000 3.717 277 L HA -0.196 4.142 4.340 -0.004 0.000 0.411 277 L C 0.969 178.084 176.870 0.407 0.000 1.233 277 L CA 0.030 55.041 54.840 0.286 0.000 0.917 277 L CB -1.460 40.843 42.059 0.406 0.000 1.902 277 L HN 0.467 nan 8.230 nan 0.000 0.894 278 A N 0.000 123.015 122.820 0.325 0.000 2.254 278 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 278 A CA 0.000 52.307 52.037 0.450 0.000 0.836 278 A CB 0.000 19.318 19.000 0.530 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486