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 1kij_1_A DATA FIRST_RESID 9 DATA SEQUENCE AIRVLKGLEG VRHRPAMYIG GTGVEGYHHL FKEILDNAVD EALAGYATEI DATA SEQUENCE LVRLNEDGSL TVEDNGRGIP VDLMPEEGKP AVEVIYNTLH SGGKFEQGAY DATA SEQUENCE KVSGGLHGVG ASVVNALSEW TVVEVFREGK HHRIAFSRGE VTEPLRVVGE DATA SEQUENCE APRGKTGTRV TFKPDPEIFG NLRFDPSKIR ARLREVAYLV AGLKLVFQDR DATA SEQUENCE QHGKEEVFLD KGGVASFAKA LAEGEDLLYE KPFLIRGTHG EVEVEVGFLH DATA SEQUENCE TQGYNAEILT YANMIPTRDG GTHLTAFKSA YSRALNQYAK KAGLNKEKGP DATA SEQUENCE QPTGDDLLEG LYAVVSVKLP NPQFEGQTKG KLLNPEAGTA VGQVVYERLL DATA SEQUENCE EILEENPRIA KAVYEKALRA AQAREAARKA RELV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.581 177.584 -0.005 0.000 1.274 9 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 9 A CB 0.000 19.001 19.000 0.002 0.000 0.831 10 I N 1.335 121.900 120.570 -0.008 0.000 2.581 10 I HA 0.458 4.641 4.170 0.022 0.000 0.288 10 I C 0.467 176.568 176.117 -0.027 0.000 1.047 10 I CA 0.206 61.498 61.300 -0.013 0.000 1.374 10 I CB 1.022 39.016 38.000 -0.010 0.000 1.423 10 I HN 0.439 nan 8.210 nan 0.000 0.549 11 R N 3.904 124.376 120.500 -0.047 0.000 2.561 11 R HA 0.562 4.915 4.340 0.022 0.000 0.297 11 R C -1.556 174.696 176.300 -0.080 0.000 0.969 11 R CA -0.522 55.535 56.100 -0.072 0.000 0.879 11 R CB 1.805 32.035 30.300 -0.116 0.000 1.178 11 R HN 0.392 nan 8.270 nan 0.000 0.445 12 V N 6.439 126.316 119.914 -0.061 0.000 2.406 12 V HA 0.304 4.437 4.120 0.022 0.000 0.272 12 V C -0.153 175.904 176.094 -0.062 0.000 1.043 12 V CA -0.531 61.740 62.300 -0.048 0.000 0.915 12 V CB 1.314 33.121 31.823 -0.026 0.000 0.988 12 V HN 0.625 nan 8.190 nan 0.000 0.466 13 L N 6.492 127.677 121.223 -0.064 0.000 2.262 13 L HA 0.490 4.843 4.340 0.022 0.000 0.288 13 L C 0.181 177.041 176.870 -0.018 0.000 1.035 13 L CA -0.308 54.496 54.840 -0.059 0.000 0.820 13 L CB 0.734 42.750 42.059 -0.073 0.000 1.204 13 L HN 0.518 nan 8.230 nan 0.000 0.424 14 K N 2.659 123.051 120.400 -0.014 0.000 2.183 14 K HA 0.633 4.966 4.320 0.022 0.000 0.274 14 K C 0.746 177.348 176.600 0.004 0.000 1.009 14 K CA -0.029 56.259 56.287 0.002 0.000 0.888 14 K CB 1.797 34.298 32.500 0.003 0.000 1.078 14 K HN 0.736 nan 8.250 nan 0.000 0.459 15 G N 2.103 110.912 108.800 0.014 0.000 2.583 15 G HA2 -0.349 3.624 3.960 0.022 0.000 0.292 15 G HA3 -0.349 3.624 3.960 0.022 0.000 0.292 15 G C 0.745 175.631 174.900 -0.025 0.000 1.203 15 G CA 0.043 45.149 45.100 0.009 0.000 0.987 15 G HN 0.564 nan 8.290 nan 0.000 0.554 16 L N 1.552 122.750 121.223 -0.042 0.000 2.456 16 L HA 0.030 4.383 4.340 0.022 0.000 0.224 16 L C 2.772 179.597 176.870 -0.075 0.000 1.148 16 L CA 1.548 56.333 54.840 -0.092 0.000 0.825 16 L CB -0.621 41.392 42.059 -0.077 0.000 0.937 16 L HN 0.663 nan 8.230 nan 0.000 0.450 17 E N 0.648 120.829 120.200 -0.031 0.000 2.085 17 E HA -0.199 4.164 4.350 0.022 0.000 0.194 17 E C 2.269 178.879 176.600 0.017 0.000 0.994 17 E CA 1.238 57.633 56.400 -0.009 0.000 0.801 17 E CB -0.289 29.405 29.700 -0.011 0.000 0.743 17 E HN 0.589 nan 8.360 nan 0.000 0.453 18 G N 1.086 109.898 108.800 0.019 0.000 2.432 18 G HA2 -0.219 3.754 3.960 0.022 0.000 0.219 18 G HA3 -0.219 3.754 3.960 0.022 0.000 0.219 18 G C 1.753 176.725 174.900 0.121 0.000 1.135 18 G CA 0.651 45.814 45.100 0.105 0.000 0.767 18 G HN 0.118 nan 8.290 nan 0.000 0.550 19 V N 0.574 120.410 119.914 -0.130 0.000 2.307 19 V HA -0.145 3.988 4.120 0.022 0.000 0.245 19 V C 2.872 178.897 176.094 -0.114 0.000 1.045 19 V CA 1.905 63.981 62.300 -0.372 0.000 1.024 19 V CB -0.429 30.991 31.823 -0.672 0.000 0.651 19 V HN 0.312 nan 8.190 nan 0.000 0.449 20 R N -0.914 119.545 120.500 -0.068 0.000 2.148 20 R HA -0.123 4.230 4.340 0.022 0.000 0.223 20 R C 2.286 178.596 176.300 0.016 0.000 1.088 20 R CA 1.264 57.343 56.100 -0.035 0.000 0.985 20 R CB -0.376 29.910 30.300 -0.022 0.000 0.880 20 R HN 0.661 nan 8.270 nan 0.000 0.451 21 H N 0.336 119.393 119.070 -0.022 0.000 2.395 21 H HA 0.043 4.612 4.556 0.022 0.000 0.299 21 H C 0.356 175.691 175.328 0.012 0.000 1.070 21 H CA 1.254 57.300 56.048 -0.003 0.000 1.356 21 H CB 0.301 30.067 29.762 0.008 0.000 1.401 21 H HN -0.154 nan 8.280 nan 0.000 0.524 22 R N -0.298 120.190 120.500 -0.021 0.000 2.718 22 R HA 0.204 4.557 4.340 0.022 0.000 0.266 22 R C -2.410 173.944 176.300 0.091 0.000 1.776 22 R CA -1.414 54.657 56.100 -0.049 0.000 1.567 22 R CB 0.763 31.058 30.300 -0.009 0.000 1.336 22 R HN 0.179 nan 8.270 nan 0.000 0.619 23 P HA -0.146 nan 4.420 nan 0.000 0.215 23 P C 0.971 178.354 177.300 0.139 0.000 1.153 23 P CA 1.470 64.621 63.100 0.085 0.000 0.853 23 P CB 0.323 32.005 31.700 -0.030 0.000 0.788 24 A N -0.677 122.187 122.820 0.074 0.000 2.024 24 A HA -0.202 4.131 4.320 0.022 0.000 0.220 24 A C 2.160 179.773 177.584 0.049 0.000 1.164 24 A CA 1.624 53.704 52.037 0.071 0.000 0.643 24 A CB -1.491 17.530 19.000 0.036 0.000 0.806 24 A HN 0.189 nan 8.150 nan 0.000 0.451 25 M N -2.233 117.384 119.600 0.028 0.000 2.476 25 M HA -0.069 4.424 4.480 0.022 0.000 0.262 25 M C 1.228 177.408 176.300 -0.199 0.000 1.079 25 M CA 1.458 56.703 55.300 -0.093 0.000 1.104 25 M CB -0.018 32.493 32.600 -0.149 0.000 1.409 25 M HN 0.524 nan 8.290 nan 0.000 0.467 26 Y N -0.517 119.773 120.300 -0.016 0.000 2.522 26 Y HA 0.173 4.736 4.550 0.021 0.000 0.277 26 Y C 1.762 177.651 175.900 -0.018 0.000 1.104 26 Y CA 0.630 58.719 58.100 -0.019 0.000 1.260 26 Y CB 0.379 38.825 38.460 -0.024 0.000 1.151 26 Y HN 0.273 nan 8.280 nan 0.000 0.539 27 I N -4.545 116.128 120.570 0.171 0.000 4.147 27 I HA 0.597 4.780 4.170 0.022 0.000 0.329 27 I C 1.410 177.614 176.117 0.145 0.000 1.424 27 I CA 0.578 61.958 61.300 0.134 0.000 1.127 27 I CB 0.626 38.774 38.000 0.246 0.000 1.128 27 I HN 0.162 nan 8.210 nan 0.000 0.417 28 G N 1.294 110.151 108.800 0.095 0.000 2.363 28 G HA2 -0.124 3.849 3.960 0.022 0.000 0.238 28 G HA3 -0.124 3.849 3.960 0.022 0.000 0.238 28 G C 0.479 175.447 174.900 0.114 0.000 1.062 28 G CA -0.089 45.066 45.100 0.091 0.000 0.629 28 G HN 1.277 nan 8.290 nan 0.000 0.514 29 G N -2.379 106.519 108.800 0.164 0.000 2.368 29 G HA2 0.610 4.583 3.960 0.022 0.000 0.293 29 G HA3 0.610 4.583 3.960 0.022 0.000 0.293 29 G C 0.055 175.090 174.900 0.226 0.000 1.467 29 G CA 0.822 46.013 45.100 0.151 0.000 0.804 29 G HN 1.419 nan 8.290 nan 0.000 0.535 30 T N -1.743 112.925 114.554 0.190 0.000 3.243 30 T HA 0.571 4.934 4.350 0.022 0.000 0.264 30 T C 1.046 175.979 174.700 0.389 0.000 1.000 30 T CA 0.742 63.007 62.100 0.276 0.000 0.901 30 T CB 0.501 69.357 68.868 -0.019 0.000 1.083 30 T HN 1.085 nan 8.240 nan 0.000 0.559 31 G N 0.690 109.665 108.800 0.292 0.000 2.782 31 G HA2 0.458 4.431 3.960 0.022 0.000 0.201 31 G HA3 0.458 4.431 3.960 0.022 0.000 0.201 31 G C 0.901 175.913 174.900 0.187 0.000 1.374 31 G CA -0.330 44.896 45.100 0.209 0.000 1.039 31 G HN 0.083 nan 8.290 nan 0.000 0.576 32 V N 0.445 120.421 119.914 0.102 0.000 2.332 32 V HA -0.132 4.001 4.120 0.022 0.000 0.248 32 V C 2.874 179.096 176.094 0.214 0.000 1.055 32 V CA 2.148 64.515 62.300 0.111 0.000 1.038 32 V CB -0.432 31.427 31.823 0.060 0.000 0.651 32 V HN 0.557 nan 8.190 nan 0.000 0.450 33 E N 0.477 120.750 120.200 0.122 0.000 2.051 33 E HA -0.166 4.197 4.350 0.022 0.000 0.192 33 E C 2.365 178.978 176.600 0.022 0.000 0.991 33 E CA 1.577 57.997 56.400 0.034 0.000 0.799 33 E CB -0.801 28.927 29.700 0.046 0.000 0.748 33 E HN 0.606 nan 8.360 nan 0.000 0.449 34 G N 0.176 109.101 108.800 0.209 0.000 2.446 34 G HA2 -0.316 3.657 3.960 0.022 0.000 0.217 34 G HA3 -0.316 3.657 3.960 0.022 0.000 0.217 34 G C 1.611 176.608 174.900 0.161 0.000 1.168 34 G CA 0.971 46.268 45.100 0.329 0.000 0.771 34 G HN 0.298 nan 8.290 nan 0.000 0.551 35 Y N 0.992 121.160 120.300 -0.220 0.000 2.114 35 Y HA -0.250 4.313 4.550 0.022 0.000 0.282 35 Y C 2.922 178.621 175.900 -0.335 0.000 1.165 35 Y CA 2.345 60.021 58.100 -0.707 0.000 1.148 35 Y CB -0.146 37.830 38.460 -0.806 0.000 0.972 35 Y HN 0.344 nan 8.280 nan 0.000 0.504 36 H N -1.859 117.324 119.070 0.188 0.000 2.495 36 H HA -0.109 4.462 4.556 0.024 0.000 0.287 36 H C 1.848 177.321 175.328 0.242 0.000 1.033 36 H CA 1.290 57.531 56.048 0.321 0.000 1.307 36 H CB -0.151 29.737 29.762 0.211 0.000 1.401 36 H HN 0.526 nan 8.280 nan 0.000 0.555 37 H N 0.243 119.459 119.070 0.243 0.000 2.456 37 H HA -0.082 4.487 4.556 0.022 0.000 0.296 37 H C 2.119 177.486 175.328 0.065 0.000 1.079 37 H CA 0.402 56.526 56.048 0.127 0.000 1.322 37 H CB 0.095 29.914 29.762 0.096 0.000 1.388 37 H HN 0.198 nan 8.280 nan 0.000 0.538 38 L N -0.028 121.310 121.223 0.191 0.000 2.056 38 L HA -0.145 4.208 4.340 0.022 0.000 0.207 38 L C 2.421 179.382 176.870 0.151 0.000 1.078 38 L CA 1.237 56.129 54.840 0.087 0.000 0.749 38 L CB -1.207 40.901 42.059 0.081 0.000 0.901 38 L HN 0.182 nan 8.230 nan 0.000 0.433 39 F N 0.656 120.763 119.950 0.261 0.000 2.102 39 F HA -0.199 4.340 4.527 0.020 0.000 0.298 39 F C 2.331 178.183 175.800 0.087 0.000 1.105 39 F CA 1.630 59.748 58.000 0.197 0.000 1.239 39 F CB -0.515 38.510 39.000 0.042 0.000 0.991 39 F HN -0.046 nan 8.300 nan 0.000 0.474 40 K N -0.111 119.963 120.400 -0.544 0.000 2.113 40 K HA -0.252 4.081 4.320 0.022 0.000 0.208 40 K C 2.067 178.463 176.600 -0.341 0.000 1.047 40 K CA 1.774 57.702 56.287 -0.598 0.000 0.928 40 K CB -0.331 32.081 32.500 -0.146 0.000 0.716 40 K HN 0.267 nan 8.250 nan 0.000 0.446 41 E N 1.177 121.265 120.200 -0.187 0.000 2.028 41 E HA -0.144 4.219 4.350 0.022 0.000 0.191 41 E C 1.769 178.264 176.600 -0.175 0.000 0.988 41 E CA 1.118 57.425 56.400 -0.155 0.000 0.799 41 E CB -0.050 29.571 29.700 -0.132 0.000 0.755 41 E HN 0.088 nan 8.360 nan 0.000 0.447 42 I N 0.738 121.191 120.570 -0.195 0.000 2.286 42 I HA -0.194 3.989 4.170 0.022 0.000 0.248 42 I C 2.382 178.451 176.117 -0.079 0.000 1.115 42 I CA 0.758 61.983 61.300 -0.125 0.000 1.392 42 I CB -1.221 36.726 38.000 -0.089 0.000 1.065 42 I HN 0.247 nan 8.210 nan 0.000 0.418 43 L N 1.224 122.340 121.223 -0.178 0.000 2.046 43 L HA -0.189 4.164 4.340 0.022 0.000 0.208 43 L C 2.013 178.810 176.870 -0.122 0.000 1.077 43 L CA 1.945 56.682 54.840 -0.171 0.000 0.747 43 L CB -0.794 41.012 42.059 -0.422 0.000 0.896 43 L HN 0.138 nan 8.230 nan 0.000 0.432 44 D N -0.340 119.973 120.400 -0.145 0.000 2.144 44 D HA -0.182 4.471 4.640 0.022 0.000 0.199 44 D C 1.901 178.180 176.300 -0.035 0.000 0.984 44 D CA 1.525 55.475 54.000 -0.082 0.000 0.834 44 D CB -0.315 40.437 40.800 -0.081 0.000 0.955 44 D HN 0.571 nan 8.370 nan 0.000 0.465 45 N N 0.554 119.231 118.700 -0.039 0.000 2.104 45 N HA -0.141 4.612 4.740 0.022 0.000 0.190 45 N C 1.849 177.375 175.510 0.027 0.000 1.024 45 N CA 1.155 54.200 53.050 -0.007 0.000 0.853 45 N CB 0.001 38.477 38.487 -0.018 0.000 1.008 45 N HN 0.087 nan 8.380 nan 0.000 0.424 46 A N 0.854 123.691 122.820 0.029 0.000 1.873 46 A HA -0.077 4.256 4.320 0.022 0.000 0.215 46 A C 2.401 180.014 177.584 0.047 0.000 1.186 46 A CA 1.095 53.163 52.037 0.052 0.000 0.616 46 A CB -0.807 18.228 19.000 0.059 0.000 0.823 46 A HN 0.100 nan 8.150 nan 0.000 0.442 47 V N 0.813 120.740 119.914 0.023 0.000 2.469 47 V HA -0.262 3.871 4.120 0.022 0.000 0.251 47 V C 2.078 178.199 176.094 0.046 0.000 1.064 47 V CA 2.292 64.605 62.300 0.023 0.000 1.066 47 V CB -0.896 30.923 31.823 -0.006 0.000 0.667 47 V HN 0.484 nan 8.190 nan 0.000 0.461 48 D N -0.307 120.125 120.400 0.054 0.000 2.182 48 D HA -0.146 4.507 4.640 0.022 0.000 0.201 48 D C 2.282 178.644 176.300 0.104 0.000 0.986 48 D CA 0.925 54.974 54.000 0.081 0.000 0.847 48 D CB -0.128 40.724 40.800 0.086 0.000 0.942 48 D HN 0.410 nan 8.370 nan 0.000 0.467 49 E N 0.310 120.574 120.200 0.106 0.000 2.106 49 E HA -0.074 4.289 4.350 0.022 0.000 0.192 49 E C 2.050 178.722 176.600 0.120 0.000 0.984 49 E CA 0.722 57.209 56.400 0.146 0.000 0.806 49 E CB -0.192 29.593 29.700 0.141 0.000 0.750 49 E HN 0.235 nan 8.360 nan 0.000 0.458 50 A N 1.095 123.962 122.820 0.079 0.000 1.898 50 A HA -0.099 4.234 4.320 0.022 0.000 0.216 50 A C 2.355 179.960 177.584 0.035 0.000 1.181 50 A CA 0.871 52.937 52.037 0.048 0.000 0.620 50 A CB -0.640 18.383 19.000 0.039 0.000 0.819 50 A HN 0.178 nan 8.150 nan 0.000 0.442 51 L N -0.862 120.397 121.223 0.059 0.000 2.131 51 L HA -0.165 4.188 4.340 0.022 0.000 0.210 51 L C 2.850 179.757 176.870 0.062 0.000 1.092 51 L CA 0.964 55.853 54.840 0.082 0.000 0.759 51 L CB -0.404 41.727 42.059 0.120 0.000 0.903 51 L HN 0.447 nan 8.230 nan 0.000 0.435 52 A N -0.642 122.207 122.820 0.048 0.000 2.167 52 A HA 0.226 4.559 4.320 0.022 0.000 0.214 52 A C 1.770 179.180 177.584 -0.290 0.000 1.151 52 A CA 0.882 52.919 52.037 0.000 0.000 0.735 52 A CB -0.321 18.792 19.000 0.189 0.000 0.802 52 A HN 0.527 nan 8.150 nan 0.000 0.467 53 G N -2.604 106.047 108.800 -0.247 0.000 2.141 53 G HA2 -0.301 3.672 3.960 0.022 0.000 0.231 53 G HA3 -0.301 3.672 3.960 0.022 0.000 0.231 53 G C 0.315 174.930 174.900 -0.474 0.000 0.984 53 G CA 0.510 45.386 45.100 -0.373 0.000 0.660 53 G HN 0.600 nan 8.290 nan 0.000 0.525 54 Y N 0.314 120.638 120.300 0.040 0.000 2.531 54 Y HA 0.651 5.214 4.550 0.022 0.000 0.249 54 Y C 1.311 177.233 175.900 0.037 0.000 1.168 54 Y CA 0.268 58.390 58.100 0.037 0.000 1.226 54 Y CB 0.858 39.341 38.460 0.038 0.000 1.177 54 Y HN 0.653 nan 8.280 nan 0.000 0.527 55 A N -0.011 122.881 122.820 0.120 0.000 2.422 55 A HA 0.596 4.929 4.320 0.022 0.000 0.302 55 A C 0.532 178.149 177.584 0.054 0.000 1.041 55 A CA -0.096 51.997 52.037 0.093 0.000 0.708 55 A CB 0.822 19.881 19.000 0.099 0.000 1.257 55 A HN 0.202 nan 8.150 nan 0.000 0.414 56 T N -1.729 112.853 114.554 0.047 0.000 2.958 56 T HA 0.356 4.719 4.350 0.022 0.000 0.256 56 T C 0.233 174.953 174.700 0.033 0.000 0.983 56 T CA 0.473 62.593 62.100 0.033 0.000 0.924 56 T CB 0.086 68.969 68.868 0.026 0.000 1.136 56 T HN 0.658 nan 8.240 nan 0.000 0.506 57 E N 0.417 120.641 120.200 0.039 0.000 2.290 57 E HA 0.606 4.969 4.350 0.022 0.000 0.274 57 E C -1.762 174.870 176.600 0.053 0.000 0.889 57 E CA -0.806 55.619 56.400 0.041 0.000 0.760 57 E CB 1.950 31.668 29.700 0.030 0.000 1.206 57 E HN 0.351 nan 8.360 nan 0.000 0.419 58 I N 4.538 125.146 120.570 0.064 0.000 2.465 58 I HA 0.321 4.504 4.170 0.022 0.000 0.291 58 I C -0.955 175.222 176.117 0.100 0.000 1.014 58 I CA -1.076 60.271 61.300 0.080 0.000 1.093 58 I CB 1.647 39.692 38.000 0.075 0.000 1.267 58 I HN 0.394 nan 8.210 nan 0.000 0.431 59 L N 8.295 129.581 121.223 0.104 0.000 2.307 59 L HA 0.651 5.004 4.340 0.022 0.000 0.284 59 L C -1.019 175.941 176.870 0.149 0.000 1.023 59 L CA -0.352 54.559 54.840 0.118 0.000 0.810 59 L CB 1.687 43.796 42.059 0.084 0.000 1.231 59 L HN 0.329 nan 8.230 nan 0.000 0.423 60 V N 6.105 126.140 119.914 0.200 0.000 2.407 60 V HA 0.592 4.725 4.120 0.022 0.000 0.291 60 V C -0.273 175.978 176.094 0.261 0.000 1.018 60 V CA -0.612 61.829 62.300 0.235 0.000 0.842 60 V CB 1.374 33.360 31.823 0.272 0.000 0.996 60 V HN 0.812 nan 8.190 nan 0.000 0.426 61 R N 5.049 125.632 120.500 0.138 0.000 2.480 61 R HA 0.532 4.885 4.340 0.022 0.000 0.306 61 R C -1.535 174.782 176.300 0.029 0.000 0.958 61 R CA -0.724 55.404 56.100 0.046 0.000 0.861 61 R CB 1.760 32.069 30.300 0.014 0.000 1.171 61 R HN 0.704 nan 8.270 nan 0.000 0.445 62 L N 5.660 126.894 121.223 0.019 0.000 2.261 62 L HA 0.289 4.642 4.340 0.022 0.000 0.289 62 L C -0.512 176.357 176.870 -0.001 0.000 1.059 62 L CA -0.499 54.361 54.840 0.033 0.000 0.816 62 L CB 0.700 42.837 42.059 0.130 0.000 1.191 62 L HN 0.673 nan 8.230 nan 0.000 0.431 63 N N 3.770 122.483 118.700 0.021 0.000 2.503 63 N HA 0.015 4.768 4.740 0.022 0.000 0.267 63 N C 0.845 176.374 175.510 0.032 0.000 1.214 63 N CA -0.291 52.779 53.050 0.033 0.000 0.959 63 N CB 0.985 39.519 38.487 0.079 0.000 1.142 63 N HN 0.576 nan 8.380 nan 0.000 0.455 64 E N 0.240 120.450 120.200 0.016 0.000 2.130 64 E HA -0.269 4.094 4.350 0.022 0.000 0.196 64 E C 0.240 176.859 176.600 0.031 0.000 0.998 64 E CA 1.337 57.738 56.400 0.003 0.000 0.806 64 E CB -0.105 29.592 29.700 -0.005 0.000 0.738 64 E HN 0.586 nan 8.360 nan 0.000 0.459 65 D N -0.434 120.009 120.400 0.072 0.000 2.363 65 D HA 0.014 4.667 4.640 0.022 0.000 0.226 65 D C 1.160 177.528 176.300 0.114 0.000 1.020 65 D CA 1.020 55.083 54.000 0.106 0.000 0.892 65 D CB 0.063 40.961 40.800 0.164 0.000 0.900 65 D HN 0.339 nan 8.370 nan 0.000 0.531 66 G N -0.260 108.593 108.800 0.090 0.000 2.234 66 G HA2 -0.301 3.672 3.960 0.022 0.000 0.235 66 G HA3 -0.301 3.672 3.960 0.022 0.000 0.235 66 G C 0.488 175.446 174.900 0.096 0.000 0.997 66 G CA 0.375 45.529 45.100 0.091 0.000 0.623 66 G HN 0.664 nan 8.290 nan 0.000 0.514 67 S N 0.024 115.758 115.700 0.056 0.000 2.593 67 S HA 0.698 5.181 4.470 0.022 0.000 0.269 67 S C -0.172 174.361 174.600 -0.112 0.000 1.334 67 S CA -0.149 57.986 58.200 -0.109 0.000 1.015 67 S CB 2.253 65.424 63.200 -0.047 0.000 0.912 67 S HN 1.237 nan 8.310 nan 0.000 0.541 68 L N 1.617 122.607 121.223 -0.388 0.000 2.341 68 L HA 0.568 4.921 4.340 0.022 0.000 0.278 68 L C -0.406 176.327 176.870 -0.228 0.000 1.005 68 L CA 0.037 54.623 54.840 -0.424 0.000 0.818 68 L CB 1.998 43.498 42.059 -0.931 0.000 1.259 68 L HN 0.930 nan 8.230 nan 0.000 0.418 69 T N 4.158 118.691 114.554 -0.036 0.000 2.779 69 T HA 0.625 4.988 4.350 0.022 0.000 0.280 69 T C -0.822 173.956 174.700 0.130 0.000 0.987 69 T CA -0.358 61.795 62.100 0.088 0.000 0.966 69 T CB 1.275 70.205 68.868 0.103 0.000 0.933 69 T HN 0.301 nan 8.240 nan 0.000 0.442 70 V N 3.789 123.815 119.914 0.187 0.000 2.376 70 V HA 0.466 4.599 4.120 0.022 0.000 0.287 70 V C -0.106 176.089 176.094 0.168 0.000 1.015 70 V CA -0.768 61.644 62.300 0.186 0.000 0.834 70 V CB 1.443 33.395 31.823 0.214 0.000 1.001 70 V HN 0.877 nan 8.190 nan 0.000 0.428 71 E N 3.722 124.009 120.200 0.145 0.000 2.199 71 E HA 0.575 4.938 4.350 0.022 0.000 0.265 71 E C -1.297 175.372 176.600 0.115 0.000 0.882 71 E CA -0.617 55.867 56.400 0.140 0.000 0.759 71 E CB 1.806 31.584 29.700 0.130 0.000 1.148 71 E HN 0.918 nan 8.360 nan 0.000 0.412 72 D N 1.951 122.423 120.400 0.119 0.000 2.374 72 D HA 0.243 4.896 4.640 0.022 0.000 0.239 72 D C -0.211 176.145 176.300 0.093 0.000 0.991 72 D CA -0.832 53.227 54.000 0.098 0.000 0.960 72 D CB 0.915 41.774 40.800 0.099 0.000 1.284 72 D HN 0.365 nan 8.370 nan 0.000 0.512 73 N N -0.081 118.664 118.700 0.075 0.000 2.453 73 N HA 0.242 4.995 4.740 0.022 0.000 0.270 73 N C 0.299 175.862 175.510 0.089 0.000 1.195 73 N CA -0.717 52.371 53.050 0.063 0.000 0.902 73 N CB 0.658 39.164 38.487 0.032 0.000 1.186 73 N HN 0.503 nan 8.380 nan 0.000 0.510 74 G N 0.441 109.306 108.800 0.109 0.000 2.509 74 G HA2 0.161 4.134 3.960 0.022 0.000 0.269 74 G HA3 0.161 4.134 3.960 0.022 0.000 0.269 74 G C 0.761 175.722 174.900 0.102 0.000 1.416 74 G CA -0.736 44.443 45.100 0.131 0.000 1.052 74 G HN 0.198 nan 8.290 nan 0.000 0.542 75 R N -0.477 120.061 120.500 0.063 0.000 2.152 75 R HA 0.163 4.516 4.340 0.022 0.000 0.232 75 R C 1.225 177.539 176.300 0.024 0.000 1.117 75 R CA 0.880 56.972 56.100 -0.013 0.000 0.981 75 R CB -0.384 29.833 30.300 -0.138 0.000 0.870 75 R HN 0.974 nan 8.270 nan 0.000 0.451 76 G N 1.247 110.079 108.800 0.054 0.000 3.307 76 G HA2 -0.205 3.768 3.960 0.022 0.000 0.686 76 G HA3 -0.205 3.768 3.960 0.022 0.000 0.686 76 G C -0.291 174.621 174.900 0.019 0.000 0.983 76 G CA -0.903 44.237 45.100 0.067 0.000 0.804 76 G HN 0.153 nan 8.290 nan 0.000 0.531 77 I N 3.928 124.513 120.570 0.025 0.000 2.821 77 I HA 0.021 4.204 4.170 0.022 0.000 0.294 77 I C -1.291 174.799 176.117 -0.045 0.000 1.210 77 I CA -0.861 60.435 61.300 -0.006 0.000 1.430 77 I CB 0.374 38.404 38.000 0.051 0.000 1.356 77 I HN 0.251 nan 8.210 nan 0.000 0.563 78 P HA -0.091 nan 4.420 nan 0.000 0.266 78 P C 0.593 177.824 177.300 -0.115 0.000 1.193 78 P CA 0.178 63.222 63.100 -0.093 0.000 0.770 78 P CB 0.540 32.184 31.700 -0.093 0.000 0.836 79 V N -1.753 118.060 119.914 -0.169 0.000 3.432 79 V HA 0.155 4.288 4.120 0.022 0.000 0.298 79 V C 0.319 176.329 176.094 -0.140 0.000 1.464 79 V CA -0.166 62.006 62.300 -0.214 0.000 1.046 79 V CB -0.489 31.032 31.823 -0.504 0.000 0.887 79 V HN 0.421 nan 8.190 nan 0.000 0.441 80 D N 1.530 121.872 120.400 -0.097 0.000 2.368 80 D HA 0.178 4.831 4.640 0.022 0.000 0.240 80 D C 0.173 176.451 176.300 -0.038 0.000 1.169 80 D CA -0.371 53.595 54.000 -0.056 0.000 0.906 80 D CB 1.007 41.784 40.800 -0.038 0.000 1.187 80 D HN 0.338 nan 8.370 nan 0.000 0.435 81 L N 0.030 121.239 121.223 -0.022 0.000 2.416 81 L HA 0.134 4.487 4.340 0.022 0.000 0.272 81 L C 0.863 177.729 176.870 -0.005 0.000 1.161 81 L CA -0.153 54.681 54.840 -0.011 0.000 0.845 81 L CB 0.242 42.299 42.059 -0.005 0.000 1.119 81 L HN 0.240 nan 8.230 nan 0.000 0.464 82 M N 5.826 125.427 119.600 0.001 0.000 2.151 82 M HA 0.161 4.654 4.480 0.022 0.000 0.349 82 M C -1.193 175.112 176.300 0.009 0.000 1.284 82 M CA -1.714 53.590 55.300 0.006 0.000 1.173 82 M CB 1.275 33.882 32.600 0.012 0.000 1.469 82 M HN 0.358 nan 8.290 nan 0.000 0.439 83 P HA -0.245 nan 4.420 nan 0.000 0.218 83 P C 0.817 178.123 177.300 0.010 0.000 1.154 83 P CA 1.701 64.805 63.100 0.008 0.000 0.872 83 P CB 0.280 31.984 31.700 0.007 0.000 0.790 84 E N -0.585 119.621 120.200 0.011 0.000 2.209 84 E HA -0.168 4.196 4.350 0.022 0.000 0.196 84 E C 1.757 178.365 176.600 0.014 0.000 0.993 84 E CA 1.138 57.545 56.400 0.012 0.000 0.819 84 E CB -0.227 29.481 29.700 0.013 0.000 0.745 84 E HN 0.292 nan 8.360 nan 0.000 0.477 85 E N -2.033 118.177 120.200 0.016 0.000 2.514 85 E HA 0.188 4.551 4.350 0.022 0.000 0.215 85 E C 0.871 177.482 176.600 0.019 0.000 0.946 85 E CA 0.627 57.039 56.400 0.020 0.000 1.038 85 E CB 0.834 30.550 29.700 0.026 0.000 1.069 85 E HN 0.205 nan 8.360 nan 0.000 0.503 86 G N 2.304 111.113 108.800 0.015 0.000 2.221 86 G HA2 -0.312 3.661 3.960 0.022 0.000 0.265 86 G HA3 -0.312 3.661 3.960 0.022 0.000 0.265 86 G C -0.035 174.874 174.900 0.015 0.000 1.041 86 G CA 0.988 46.096 45.100 0.013 0.000 0.807 86 G HN 0.185 nan 8.290 nan 0.000 0.502 87 K N -0.037 120.374 120.400 0.018 0.000 2.532 87 K HA 0.537 4.870 4.320 0.022 0.000 0.265 87 K C -2.698 173.912 176.600 0.017 0.000 0.948 87 K CA -2.136 54.165 56.287 0.023 0.000 0.842 87 K CB 3.069 35.593 32.500 0.041 0.000 1.392 87 K HN -0.016 nan 8.250 nan 0.000 0.436 88 P HA -0.055 nan 4.420 nan 0.000 0.269 88 P C 0.053 177.360 177.300 0.011 0.000 1.215 88 P CA 0.116 63.213 63.100 -0.005 0.000 0.780 88 P CB 1.032 32.718 31.700 -0.024 0.000 0.898 89 A N 3.373 126.186 122.820 -0.012 0.000 1.917 89 A HA -0.188 4.145 4.320 0.022 0.000 0.219 89 A C 2.140 179.736 177.584 0.021 0.000 1.182 89 A CA 2.475 54.504 52.037 -0.014 0.000 0.633 89 A CB -1.791 17.176 19.000 -0.055 0.000 0.819 89 A HN 0.421 nan 8.150 nan 0.000 0.448 90 V N -0.032 119.906 119.914 0.040 0.000 2.287 90 V HA -0.333 3.800 4.120 0.022 0.000 0.248 90 V C 2.475 178.721 176.094 0.252 0.000 1.053 90 V CA 2.485 64.867 62.300 0.136 0.000 1.027 90 V CB -1.077 30.804 31.823 0.098 0.000 0.646 90 V HN 0.796 nan 8.190 nan 0.000 0.447 91 E N 0.434 120.764 120.200 0.217 0.000 2.038 91 E HA -0.208 4.155 4.350 0.022 0.000 0.195 91 E C 2.205 178.936 176.600 0.218 0.000 1.000 91 E CA 1.959 58.545 56.400 0.309 0.000 0.803 91 E CB -0.154 29.666 29.700 0.201 0.000 0.750 91 E HN 0.376 nan 8.360 nan 0.000 0.448 92 V N 1.411 121.399 119.914 0.123 0.000 2.252 92 V HA -0.310 3.823 4.120 0.022 0.000 0.249 92 V C 2.482 178.601 176.094 0.042 0.000 1.056 92 V CA 2.057 64.401 62.300 0.073 0.000 1.022 92 V CB -0.466 31.384 31.823 0.045 0.000 0.641 92 V HN 0.390 nan 8.190 nan 0.000 0.445 93 I N -1.429 119.156 120.570 0.025 0.000 2.264 93 I HA -0.300 3.883 4.170 0.022 0.000 0.248 93 I C 2.233 178.226 176.117 -0.207 0.000 1.111 93 I CA 1.957 63.212 61.300 -0.075 0.000 1.382 93 I CB -0.282 37.653 38.000 -0.108 0.000 1.060 93 I HN 0.330 nan 8.210 nan 0.000 0.418 94 Y N 0.600 120.795 120.300 -0.174 0.000 2.517 94 Y HA -0.045 4.518 4.550 0.022 0.000 0.281 94 Y C 2.089 177.767 175.900 -0.371 0.000 1.125 94 Y CA 0.641 58.511 58.100 -0.384 0.000 1.283 94 Y CB -0.103 37.873 38.460 -0.806 0.000 1.042 94 Y HN 0.355 nan 8.280 nan 0.000 0.547 95 N N -0.712 117.946 118.700 -0.069 0.000 2.171 95 N HA 0.005 4.758 4.740 0.022 0.000 0.212 95 N C -0.015 175.494 175.510 -0.002 0.000 1.184 95 N CA 0.443 53.479 53.050 -0.023 0.000 0.888 95 N CB 0.130 38.672 38.487 0.093 0.000 1.038 95 N HN 0.144 nan 8.380 nan 0.000 0.517 96 T N -1.164 113.388 114.554 -0.002 0.000 2.824 96 T HA 0.328 4.691 4.350 0.022 0.000 0.280 96 T C 1.118 175.838 174.700 0.034 0.000 0.995 96 T CA -0.803 61.313 62.100 0.026 0.000 1.009 96 T CB 1.885 70.782 68.868 0.049 0.000 0.955 96 T HN -0.076 nan 8.240 nan 0.000 0.452 97 L N 2.279 123.536 121.223 0.058 0.000 2.013 97 L HA 0.089 4.442 4.340 0.022 0.000 0.212 97 L C 0.904 177.923 176.870 0.248 0.000 1.073 97 L CA 1.894 56.795 54.840 0.101 0.000 0.753 97 L CB -0.836 41.279 42.059 0.094 0.000 0.890 97 L HN 0.972 nan 8.230 nan 0.000 0.432 98 H N -0.605 118.536 119.070 0.119 0.000 3.172 98 H HA 0.475 5.045 4.556 0.022 0.000 0.322 98 H C -1.022 174.346 175.328 0.068 0.000 1.003 98 H CA -0.278 55.834 56.048 0.107 0.000 1.466 98 H CB 0.720 30.564 29.762 0.135 0.000 1.673 98 H HN 0.276 nan 8.280 nan 0.000 0.512 99 S N 3.193 119.082 115.700 0.315 0.000 2.568 99 S HA 0.928 5.411 4.470 0.022 0.000 0.302 99 S C 0.110 174.879 174.600 0.282 0.000 1.082 99 S CA -0.307 58.007 58.200 0.190 0.000 1.009 99 S CB 2.736 66.029 63.200 0.156 0.000 1.069 99 S HN 0.786 nan 8.310 nan 0.000 0.500 100 G N -0.770 108.142 108.800 0.187 0.000 2.561 100 G HA2 0.851 4.824 3.960 0.022 0.000 0.310 100 G HA3 0.851 4.824 3.960 0.022 0.000 0.310 100 G C -0.273 174.604 174.900 -0.038 0.000 1.292 100 G CA -0.109 45.013 45.100 0.036 0.000 0.811 100 G HN 1.877 nan 8.290 nan 0.000 0.482 101 G N -1.048 107.555 108.800 -0.329 0.000 2.320 101 G HA2 0.395 4.368 3.960 0.022 0.000 0.274 101 G HA3 0.395 4.368 3.960 0.022 0.000 0.274 101 G C 0.767 175.491 174.900 -0.294 0.000 1.324 101 G CA 0.688 45.676 45.100 -0.186 0.000 0.957 101 G HN 1.081 nan 8.290 nan 0.000 0.481 102 K N 0.235 120.575 120.400 -0.100 0.000 2.211 102 K HA -0.092 4.241 4.320 0.022 0.000 0.204 102 K C 2.383 178.946 176.600 -0.061 0.000 1.047 102 K CA 2.697 58.944 56.287 -0.067 0.000 0.935 102 K CB -0.604 31.902 32.500 0.010 0.000 0.728 102 K HN 0.874 nan 8.250 nan 0.000 0.452 103 F N 1.208 121.163 119.950 0.008 0.000 2.333 103 F HA -0.018 4.522 4.527 0.021 0.000 0.300 103 F C 1.386 177.197 175.800 0.019 0.000 1.083 103 F CA 0.915 58.923 58.000 0.013 0.000 1.395 103 F CB -0.591 38.415 39.000 0.011 0.000 1.056 103 F HN 0.042 nan 8.300 nan 0.000 0.529 104 E N 0.017 119.854 120.200 -0.605 0.000 2.274 104 E HA -0.127 4.236 4.350 0.022 0.000 0.194 104 E C 1.651 178.177 176.600 -0.124 0.000 0.996 104 E CA 0.797 56.976 56.400 -0.368 0.000 0.840 104 E CB -0.205 29.227 29.700 -0.447 0.000 0.772 104 E HN 0.500 nan 8.360 nan 0.000 0.491 105 Q N -0.475 119.265 119.800 -0.100 0.000 2.319 105 Q HA 0.101 4.454 4.340 0.022 0.000 0.202 105 Q C 1.971 177.959 176.000 -0.020 0.000 0.896 105 Q CA 0.495 56.267 55.803 -0.051 0.000 0.942 105 Q CB 0.472 29.177 28.738 -0.056 0.000 1.083 105 Q HN 0.327 nan 8.270 nan 0.000 0.510 106 G N 1.375 110.189 108.800 0.023 0.000 2.469 106 G HA2 -0.010 3.963 3.960 0.022 0.000 0.219 106 G HA3 -0.010 3.963 3.960 0.022 0.000 0.219 106 G C 0.607 175.510 174.900 0.005 0.000 1.150 106 G CA 1.213 46.341 45.100 0.048 0.000 0.763 106 G HN 0.530 nan 8.290 nan 0.000 0.561 107 A N -2.768 120.046 122.820 -0.010 0.000 2.457 107 A HA 0.563 4.896 4.320 0.022 0.000 0.305 107 A C -1.367 176.193 177.584 -0.039 0.000 1.110 107 A CA -0.937 51.041 52.037 -0.099 0.000 0.616 107 A CB -0.234 18.735 19.000 -0.052 0.000 1.371 107 A HN 0.074 nan 8.150 nan 0.000 0.525 108 Y N 1.400 121.722 120.300 0.035 0.000 2.702 108 Y HA 0.359 4.922 4.550 0.023 0.000 0.336 108 Y C 0.949 176.875 175.900 0.043 0.000 1.235 108 Y CA 0.616 58.737 58.100 0.035 0.000 1.492 108 Y CB 0.434 38.914 38.460 0.033 0.000 1.308 108 Y HN 0.384 nan 8.280 nan 0.000 0.589 109 K N 1.266 121.804 120.400 0.230 0.000 2.443 109 K HA 0.494 4.827 4.320 0.022 0.000 0.251 109 K C -1.278 175.388 176.600 0.109 0.000 0.972 109 K CA -1.128 55.243 56.287 0.140 0.000 0.833 109 K CB 2.551 35.115 32.500 0.107 0.000 1.317 109 K HN 0.298 nan 8.250 nan 0.000 0.441 110 V N 2.015 121.974 119.914 0.076 0.000 2.555 110 V HA 0.084 4.217 4.120 0.022 0.000 0.286 110 V C 0.606 176.733 176.094 0.054 0.000 1.044 110 V CA 0.121 62.454 62.300 0.055 0.000 1.026 110 V CB 1.100 32.938 31.823 0.024 0.000 0.981 110 V HN 0.691 nan 8.190 nan 0.000 0.480 111 S N 2.769 118.512 115.700 0.072 0.000 2.713 111 S HA 0.594 5.077 4.470 0.022 0.000 0.277 111 S C 1.041 175.640 174.600 -0.001 0.000 1.168 111 S CA 0.179 58.424 58.200 0.075 0.000 0.994 111 S CB 1.236 64.553 63.200 0.196 0.000 1.054 111 S HN 1.564 nan 8.310 nan 0.000 0.555 112 G N 0.377 109.153 108.800 -0.039 0.000 2.393 112 G HA2 -0.127 3.846 3.960 0.022 0.000 0.299 112 G HA3 -0.127 3.846 3.960 0.022 0.000 0.299 112 G C 0.373 175.214 174.900 -0.098 0.000 0.990 112 G CA 0.261 45.291 45.100 -0.117 0.000 1.118 112 G HN 0.930 nan 8.290 nan 0.000 0.513 113 G N -1.162 107.593 108.800 -0.074 0.000 2.714 113 G HA2 0.692 4.665 3.960 0.022 0.000 0.197 113 G HA3 0.692 4.665 3.960 0.022 0.000 0.197 113 G C 0.425 175.279 174.900 -0.076 0.000 1.449 113 G CA -0.976 44.080 45.100 -0.074 0.000 1.065 113 G HN 0.579 nan 8.290 nan 0.000 0.575 114 L N -0.694 120.496 121.223 -0.055 0.000 2.375 114 L HA 0.303 4.656 4.340 0.022 0.000 0.268 114 L C 0.389 177.274 176.870 0.024 0.000 1.058 114 L CA -0.979 53.862 54.840 0.001 0.000 0.803 114 L CB 1.229 43.291 42.059 0.005 0.000 1.212 114 L HN 0.557 nan 8.230 nan 0.000 0.451 115 H N 1.113 120.195 119.070 0.020 0.000 3.212 115 H HA 0.015 4.583 4.556 0.021 0.000 0.292 115 H C 0.877 176.136 175.328 -0.115 0.000 0.922 115 H CA 1.859 57.898 56.048 -0.015 0.000 1.389 115 H CB 0.071 29.944 29.762 0.186 0.000 1.321 115 H HN 0.746 nan 8.280 nan 0.000 0.563 116 G N 2.745 111.242 108.800 -0.505 0.000 2.622 116 G HA2 -0.390 3.583 3.960 0.022 0.000 0.307 116 G HA3 -0.390 3.583 3.960 0.022 0.000 0.307 116 G C 1.302 176.124 174.900 -0.129 0.000 1.226 116 G CA 0.468 45.329 45.100 -0.398 0.000 0.997 116 G HN 0.714 nan 8.290 nan 0.000 0.551 117 V N 1.867 121.761 119.914 -0.033 0.000 2.759 117 V HA 0.248 4.381 4.120 0.022 0.000 0.256 117 V C 2.829 178.864 176.094 -0.099 0.000 1.080 117 V CA 3.039 65.327 62.300 -0.020 0.000 1.101 117 V CB -0.672 31.136 31.823 -0.026 0.000 0.698 117 V HN 2.645 nan 8.190 nan 0.000 0.477 118 G N -0.521 108.212 108.800 -0.112 0.000 2.417 118 G HA2 -0.354 3.619 3.960 0.022 0.000 0.233 118 G HA3 -0.354 3.619 3.960 0.022 0.000 0.233 118 G C 1.213 175.984 174.900 -0.216 0.000 1.103 118 G CA 0.636 45.660 45.100 -0.126 0.000 0.647 118 G HN 0.857 nan 8.290 nan 0.000 0.512 119 A N 1.057 123.673 122.820 -0.339 0.000 1.940 119 A HA 0.142 4.475 4.320 0.022 0.000 0.219 119 A C 2.734 180.023 177.584 -0.492 0.000 1.176 119 A CA 3.130 54.837 52.037 -0.551 0.000 0.631 119 A CB -0.844 17.485 19.000 -1.120 0.000 0.814 119 A HN 1.793 nan 8.150 nan 0.000 0.446 120 S N -0.602 114.858 115.700 -0.400 0.000 2.402 120 S HA -0.087 4.396 4.470 0.022 0.000 0.229 120 S C 1.710 176.185 174.600 -0.209 0.000 1.021 120 S CA 1.294 59.330 58.200 -0.274 0.000 0.974 120 S CB -0.740 62.346 63.200 -0.189 0.000 0.800 120 S HN 0.234 nan 8.310 nan 0.000 0.484 121 V N 1.653 121.447 119.914 -0.200 0.000 2.358 121 V HA -0.107 4.026 4.120 0.022 0.000 0.246 121 V C 2.669 178.664 176.094 -0.165 0.000 1.047 121 V CA 1.521 63.696 62.300 -0.208 0.000 1.035 121 V CB -0.689 31.040 31.823 -0.158 0.000 0.658 121 V HN 0.462 nan 8.190 nan 0.000 0.452 122 V N 0.940 120.742 119.914 -0.186 0.000 2.295 122 V HA -0.286 3.847 4.120 0.022 0.000 0.246 122 V C 2.410 178.417 176.094 -0.146 0.000 1.049 122 V CA 2.469 64.641 62.300 -0.214 0.000 1.024 122 V CB -0.999 30.578 31.823 -0.409 0.000 0.648 122 V HN 0.702 nan 8.190 nan 0.000 0.447 123 N N 1.147 119.769 118.700 -0.130 0.000 2.043 123 N HA -0.188 4.565 4.740 0.022 0.000 0.193 123 N C 1.740 177.235 175.510 -0.025 0.000 1.037 123 N CA 2.161 55.177 53.050 -0.056 0.000 0.851 123 N CB -0.476 37.937 38.487 -0.123 0.000 1.027 123 N HN 0.395 nan 8.380 nan 0.000 0.422 124 A N 0.258 123.036 122.820 -0.069 0.000 1.978 124 A HA -0.028 4.305 4.320 0.022 0.000 0.220 124 A C 1.951 179.517 177.584 -0.030 0.000 1.170 124 A CA 1.076 53.079 52.037 -0.057 0.000 0.636 124 A CB -0.614 18.311 19.000 -0.125 0.000 0.810 124 A HN 0.406 nan 8.150 nan 0.000 0.448 125 L N 0.078 121.291 121.223 -0.018 0.000 2.728 125 L HA 0.180 4.533 4.340 0.022 0.000 0.235 125 L C -0.299 176.643 176.870 0.120 0.000 1.197 125 L CA -0.245 54.621 54.840 0.044 0.000 0.992 125 L CB 0.016 42.140 42.059 0.108 0.000 1.263 125 L HN 0.118 nan 8.230 nan 0.000 0.484 126 S N -0.639 115.111 115.700 0.083 0.000 2.521 126 S HA 0.150 4.633 4.470 0.022 0.000 0.295 126 S C 0.886 175.534 174.600 0.080 0.000 1.098 126 S CA -0.762 57.488 58.200 0.084 0.000 0.999 126 S CB 2.054 65.316 63.200 0.104 0.000 1.034 126 S HN 0.362 nan 8.310 nan 0.000 0.483 127 E N 2.036 122.269 120.200 0.056 0.000 2.204 127 E HA -0.070 4.293 4.350 0.022 0.000 0.195 127 E C 0.207 176.987 176.600 0.300 0.000 0.990 127 E CA 0.712 57.202 56.400 0.151 0.000 0.821 127 E CB 0.086 29.896 29.700 0.182 0.000 0.750 127 E HN 0.724 nan 8.360 nan 0.000 0.477 128 W N -1.121 120.269 121.300 0.149 0.000 3.275 128 W HA 0.577 5.251 4.660 0.023 0.000 0.306 128 W C -1.914 174.734 176.519 0.216 0.000 1.259 128 W CA -1.012 56.429 57.345 0.159 0.000 1.194 128 W CB 0.853 30.381 29.460 0.113 0.000 1.375 128 W HN -0.319 nan 8.180 nan 0.000 0.564 129 T N 1.844 116.762 114.554 0.606 0.000 3.032 129 T HA 0.441 4.804 4.350 0.022 0.000 0.312 129 T C -1.269 173.753 174.700 0.535 0.000 1.078 129 T CA -0.439 61.964 62.100 0.506 0.000 1.028 129 T CB 2.363 71.442 68.868 0.352 0.000 1.091 129 T HN 0.349 nan 8.240 nan 0.000 0.457 130 V N 3.450 123.644 119.914 0.467 0.000 2.448 130 V HA 0.595 4.728 4.120 0.022 0.000 0.295 130 V C -0.422 175.779 176.094 0.180 0.000 1.025 130 V CA -0.705 61.764 62.300 0.282 0.000 0.859 130 V CB 1.880 33.856 31.823 0.255 0.000 0.988 130 V HN 0.722 nan 8.190 nan 0.000 0.431 131 V N 4.732 124.692 119.914 0.076 0.000 2.409 131 V HA 0.470 4.603 4.120 0.022 0.000 0.291 131 V C -0.188 175.900 176.094 -0.010 0.000 1.020 131 V CA -0.574 61.716 62.300 -0.016 0.000 0.848 131 V CB 1.732 33.426 31.823 -0.215 0.000 0.990 131 V HN 0.918 nan 8.190 nan 0.000 0.430 132 E N 3.276 123.477 120.200 0.002 0.000 2.171 132 E HA 0.659 5.022 4.350 0.022 0.000 0.271 132 E C -1.393 175.101 176.600 -0.177 0.000 0.916 132 E CA -0.558 55.801 56.400 -0.069 0.000 0.774 132 E CB 2.597 32.274 29.700 -0.038 0.000 1.128 132 E HN 0.440 nan 8.360 nan 0.000 0.403 133 V N 4.123 123.913 119.914 -0.206 0.000 2.444 133 V HA 0.349 4.482 4.120 0.022 0.000 0.294 133 V C -1.025 174.937 176.094 -0.219 0.000 1.022 133 V CA -0.758 61.460 62.300 -0.136 0.000 0.850 133 V CB 0.813 32.633 31.823 -0.006 0.000 0.992 133 V HN 0.572 nan 8.190 nan 0.000 0.426 134 F N 4.865 124.880 119.950 0.108 0.000 2.334 134 F HA 0.734 5.274 4.527 0.021 0.000 0.367 134 F C 0.405 176.265 175.800 0.099 0.000 1.115 134 F CA -0.287 57.757 58.000 0.072 0.000 1.116 134 F CB 0.921 39.905 39.000 -0.028 0.000 1.230 134 F HN 0.348 nan 8.300 nan 0.000 0.484 135 R N 1.894 122.558 120.500 0.273 0.000 2.604 135 R HA 0.265 4.618 4.340 0.022 0.000 0.270 135 R C -0.731 175.682 176.300 0.188 0.000 1.052 135 R CA -0.628 55.588 56.100 0.192 0.000 0.902 135 R CB 1.309 31.689 30.300 0.132 0.000 1.233 135 R HN 0.706 nan 8.270 nan 0.000 0.455 136 E N 1.671 121.942 120.200 0.119 0.000 2.297 136 E HA -0.258 4.105 4.350 0.022 0.000 0.228 136 E C 0.528 177.184 176.600 0.092 0.000 1.213 136 E CA 1.053 57.510 56.400 0.095 0.000 0.712 136 E CB -1.181 28.578 29.700 0.097 0.000 1.202 136 E HN 1.078 nan 8.360 nan 0.000 0.376 137 G N -0.409 108.444 108.800 0.088 0.000 2.189 137 G HA2 -0.397 3.576 3.960 0.022 0.000 0.267 137 G HA3 -0.397 3.576 3.960 0.022 0.000 0.267 137 G C 0.232 175.172 174.900 0.066 0.000 0.975 137 G CA 1.122 46.264 45.100 0.071 0.000 0.644 137 G HN 0.326 nan 8.290 nan 0.000 0.537 138 K N -0.541 119.894 120.400 0.059 0.000 2.281 138 K HA 0.586 4.919 4.320 0.022 0.000 0.242 138 K C -0.549 176.015 176.600 -0.060 0.000 0.971 138 K CA -0.893 55.355 56.287 -0.064 0.000 0.834 138 K CB 1.689 34.027 32.500 -0.270 0.000 1.181 138 K HN 0.342 nan 8.250 nan 0.000 0.435 139 H N 2.725 121.654 119.070 -0.235 0.000 2.623 139 H HA 0.200 4.769 4.556 0.022 0.000 0.299 139 H C -0.714 174.362 175.328 -0.420 0.000 1.052 139 H CA -0.718 55.166 56.048 -0.272 0.000 1.231 139 H CB 0.431 30.164 29.762 -0.049 0.000 1.389 139 H HN 0.509 nan 8.280 nan 0.000 0.469 140 H N 4.362 123.419 119.070 -0.021 0.000 2.483 140 H HA 0.351 4.920 4.556 0.022 0.000 0.338 140 H C -0.084 175.165 175.328 -0.132 0.000 1.152 140 H CA -0.766 55.223 56.048 -0.098 0.000 1.264 140 H CB 1.986 31.703 29.762 -0.075 0.000 1.510 140 H HN 0.576 nan 8.280 nan 0.000 0.530 141 R N 1.973 122.452 120.500 -0.036 0.000 2.584 141 R HA 0.502 4.855 4.340 0.022 0.000 0.276 141 R C -1.881 174.354 176.300 -0.109 0.000 1.046 141 R CA -0.635 55.411 56.100 -0.090 0.000 0.906 141 R CB 2.065 32.265 30.300 -0.166 0.000 1.215 141 R HN 0.732 nan 8.270 nan 0.000 0.449 142 I N 2.653 123.135 120.570 -0.147 0.000 2.692 142 I HA 0.606 4.789 4.170 0.022 0.000 0.293 142 I C -1.683 174.180 176.117 -0.424 0.000 1.200 142 I CA -0.521 60.603 61.300 -0.295 0.000 1.036 142 I CB 2.181 39.999 38.000 -0.304 0.000 1.258 142 I HN 0.855 nan 8.210 nan 0.000 0.421 143 A N 6.346 128.853 122.820 -0.522 0.000 2.355 143 A HA 0.906 5.239 4.320 0.022 0.000 0.324 143 A C -1.660 175.568 177.584 -0.594 0.000 1.117 143 A CA -0.325 51.482 52.037 -0.382 0.000 0.785 143 A CB 0.984 19.895 19.000 -0.149 0.000 1.254 143 A HN 0.580 nan 8.150 nan 0.000 0.453 144 F N -0.030 119.972 119.950 0.087 0.000 2.640 144 F HA 0.796 5.337 4.527 0.022 0.000 0.324 144 F C 0.533 176.427 175.800 0.157 0.000 1.077 144 F CA -0.624 57.436 58.000 0.099 0.000 0.965 144 F CB 2.394 41.449 39.000 0.093 0.000 1.351 144 F HN 0.493 nan 8.300 nan 0.000 0.487 145 S N 0.342 116.248 115.700 0.344 0.000 2.649 145 S HA 0.435 4.918 4.470 0.022 0.000 0.274 145 S C -0.726 173.990 174.600 0.193 0.000 1.176 145 S CA -0.840 57.518 58.200 0.264 0.000 0.988 145 S CB 0.542 63.866 63.200 0.206 0.000 1.071 145 S HN 0.697 nan 8.310 nan 0.000 0.478 146 R N 3.132 123.727 120.500 0.158 0.000 3.301 146 R HA -0.225 4.128 4.340 0.022 0.000 0.249 146 R C 1.131 177.476 176.300 0.075 0.000 0.964 146 R CA 0.909 57.065 56.100 0.094 0.000 0.653 146 R CB -2.139 28.208 30.300 0.078 0.000 1.043 146 R HN 1.626 nan 8.270 nan 0.000 0.454 147 G N -0.982 107.865 108.800 0.078 0.000 2.176 147 G HA2 -0.326 3.647 3.960 0.022 0.000 0.253 147 G HA3 -0.326 3.647 3.960 0.022 0.000 0.253 147 G C -0.078 174.890 174.900 0.113 0.000 0.979 147 G CA 0.641 45.769 45.100 0.046 0.000 0.641 147 G HN 0.515 nan 8.290 nan 0.000 0.530 148 E N -0.571 119.742 120.200 0.189 0.000 2.288 148 E HA 0.535 4.898 4.350 0.022 0.000 0.268 148 E C -0.079 176.697 176.600 0.293 0.000 0.885 148 E CA -1.075 55.454 56.400 0.216 0.000 0.767 148 E CB 2.746 32.521 29.700 0.126 0.000 1.220 148 E HN 0.102 nan 8.360 nan 0.000 0.427 149 V N 2.315 122.378 119.914 0.249 0.000 2.599 149 V HA -0.044 4.089 4.120 0.022 0.000 0.300 149 V C 1.212 177.301 176.094 -0.009 0.000 1.034 149 V CA 1.029 63.360 62.300 0.052 0.000 1.115 149 V CB 0.611 32.430 31.823 -0.005 0.000 0.934 149 V HN 0.987 nan 8.190 nan 0.000 0.485 150 T N 0.972 115.476 114.554 -0.083 0.000 3.026 150 T HA 0.244 4.607 4.350 0.022 0.000 0.245 150 T C 0.390 175.032 174.700 -0.097 0.000 1.004 150 T CA -0.130 61.939 62.100 -0.052 0.000 1.069 150 T CB 0.313 69.171 68.868 -0.017 0.000 1.005 150 T HN 0.626 nan 8.240 nan 0.000 0.472 151 E N 3.042 123.140 120.200 -0.170 0.000 2.279 151 E HA 0.352 4.715 4.350 0.022 0.000 0.252 151 E C -2.881 173.593 176.600 -0.210 0.000 0.894 151 E CA -2.499 53.803 56.400 -0.162 0.000 0.785 151 E CB 2.302 31.908 29.700 -0.156 0.000 1.237 151 E HN 0.303 nan 8.360 nan 0.000 0.418 152 P HA -0.046 nan 4.420 nan 0.000 0.270 152 P C -0.013 177.210 177.300 -0.129 0.000 1.223 152 P CA -0.600 62.416 63.100 -0.139 0.000 0.785 152 P CB 0.840 32.493 31.700 -0.079 0.000 0.923 153 L N 2.699 123.857 121.223 -0.109 0.000 2.578 153 L HA 0.037 4.390 4.340 0.022 0.000 0.279 153 L C 0.876 177.725 176.870 -0.036 0.000 1.227 153 L CA 1.070 55.867 54.840 -0.071 0.000 0.900 153 L CB -0.370 41.663 42.059 -0.043 0.000 1.144 153 L HN 0.558 nan 8.230 nan 0.000 0.496 154 R N 2.986 123.472 120.500 -0.024 0.000 2.663 154 R HA 0.572 4.925 4.340 0.022 0.000 0.267 154 R C -1.901 174.377 176.300 -0.037 0.000 1.038 154 R CA -1.088 54.999 56.100 -0.021 0.000 0.886 154 R CB 0.834 31.098 30.300 -0.060 0.000 1.249 154 R HN 0.271 nan 8.270 nan 0.000 0.463 155 V N 2.877 122.756 119.914 -0.057 0.000 2.455 155 V HA 0.096 4.229 4.120 0.022 0.000 0.273 155 V C 1.110 177.096 176.094 -0.180 0.000 1.045 155 V CA -0.111 62.085 62.300 -0.174 0.000 0.976 155 V CB 1.333 33.058 31.823 -0.163 0.000 0.993 155 V HN 0.672 nan 8.190 nan 0.000 0.475 156 V N 2.076 121.829 119.914 -0.268 0.000 3.376 156 V HA 0.825 4.958 4.120 0.022 0.000 0.313 156 V C 0.672 176.651 176.094 -0.192 0.000 1.393 156 V CA 0.558 62.702 62.300 -0.260 0.000 1.125 156 V CB -0.499 31.090 31.823 -0.390 0.000 1.037 156 V HN 1.160 nan 8.190 nan 0.000 0.440 157 G N 0.073 108.794 108.800 -0.132 0.000 2.362 157 G HA2 0.170 4.143 3.960 0.022 0.000 0.288 157 G HA3 0.170 4.143 3.960 0.022 0.000 0.288 157 G C -1.345 173.567 174.900 0.020 0.000 1.305 157 G CA -0.701 44.381 45.100 -0.031 0.000 0.910 157 G HN 0.340 nan 8.290 nan 0.000 0.518 158 E N -0.218 120.021 120.200 0.064 0.000 2.318 158 E HA 0.556 4.919 4.350 0.022 0.000 0.265 158 E C 0.392 177.088 176.600 0.160 0.000 1.069 158 E CA -0.176 56.270 56.400 0.077 0.000 0.893 158 E CB 1.646 31.377 29.700 0.051 0.000 1.076 158 E HN 0.875 nan 8.360 nan 0.000 0.414 159 A N 3.618 126.532 122.820 0.157 0.000 2.396 159 A HA 0.222 4.555 4.320 0.022 0.000 0.279 159 A C -2.049 175.574 177.584 0.065 0.000 1.165 159 A CA -1.381 50.783 52.037 0.211 0.000 0.824 159 A CB -0.347 18.776 19.000 0.205 0.000 1.100 159 A HN 0.332 nan 8.150 nan 0.000 0.516 160 P HA 0.056 nan 4.420 nan 0.000 0.262 160 P C -0.187 177.068 177.300 -0.076 0.000 1.199 160 P CA 0.197 63.266 63.100 -0.052 0.000 0.763 160 P CB 0.256 31.897 31.700 -0.098 0.000 0.790 161 R N 2.556 123.034 120.500 -0.037 0.000 3.770 161 R HA -0.194 4.159 4.340 0.022 0.000 0.305 161 R C 1.106 177.390 176.300 -0.026 0.000 1.184 161 R CA 0.493 56.573 56.100 -0.033 0.000 0.823 161 R CB -2.753 27.518 30.300 -0.048 0.000 1.285 161 R HN 0.863 nan 8.270 nan 0.000 0.499 162 G N 0.886 109.680 108.800 -0.009 0.000 2.203 162 G HA2 -0.435 3.538 3.960 0.022 0.000 0.263 162 G HA3 -0.435 3.538 3.960 0.022 0.000 0.263 162 G C 0.280 175.183 174.900 0.005 0.000 1.012 162 G CA 1.120 46.226 45.100 0.010 0.000 0.749 162 G HN 0.713 nan 8.290 nan 0.000 0.512 163 K N -0.322 120.053 120.400 -0.042 0.000 2.230 163 K HA 0.543 4.876 4.320 0.022 0.000 0.253 163 K C 0.286 176.900 176.600 0.023 0.000 1.008 163 K CA 0.340 56.589 56.287 -0.062 0.000 0.910 163 K CB 0.550 32.930 32.500 -0.200 0.000 0.994 163 K HN 0.517 nan 8.250 nan 0.000 0.495 164 T N -2.061 112.522 114.554 0.049 0.000 2.900 164 T HA 0.760 5.123 4.350 0.022 0.000 0.295 164 T C -0.015 174.772 174.700 0.145 0.000 1.044 164 T CA -0.299 61.883 62.100 0.136 0.000 0.995 164 T CB 1.800 70.724 68.868 0.093 0.000 1.072 164 T HN 1.060 nan 8.240 nan 0.000 0.473 165 G N 0.602 109.539 108.800 0.228 0.000 2.356 165 G HA2 0.458 4.431 3.960 0.022 0.000 0.300 165 G HA3 0.458 4.431 3.960 0.022 0.000 0.300 165 G C -1.276 173.790 174.900 0.277 0.000 1.331 165 G CA -0.715 44.513 45.100 0.213 0.000 0.905 165 G HN 0.891 nan 8.290 nan 0.000 0.587 166 T N 0.085 114.766 114.554 0.213 0.000 2.841 166 T HA 0.717 5.080 4.350 0.022 0.000 0.283 166 T C -0.170 174.650 174.700 0.199 0.000 1.000 166 T CA -0.545 61.662 62.100 0.178 0.000 0.977 166 T CB 1.922 70.871 68.868 0.135 0.000 0.979 166 T HN 0.679 nan 8.240 nan 0.000 0.446 167 R N 2.397 123.010 120.500 0.187 0.000 2.451 167 R HA 0.637 4.990 4.340 0.022 0.000 0.307 167 R C -1.695 174.705 176.300 0.166 0.000 0.965 167 R CA -0.465 55.755 56.100 0.200 0.000 0.865 167 R CB 0.862 31.321 30.300 0.265 0.000 1.174 167 R HN 0.458 nan 8.270 nan 0.000 0.455 168 V N 3.702 123.730 119.914 0.190 0.000 2.417 168 V HA 0.457 4.590 4.120 0.022 0.000 0.291 168 V C -0.298 175.970 176.094 0.290 0.000 1.024 168 V CA -0.541 61.889 62.300 0.217 0.000 0.861 168 V CB 1.925 33.889 31.823 0.236 0.000 0.985 168 V HN 0.784 nan 8.190 nan 0.000 0.436 169 T N 6.347 121.087 114.554 0.310 0.000 2.812 169 T HA 0.769 5.132 4.350 0.022 0.000 0.282 169 T C -0.741 174.145 174.700 0.310 0.000 0.990 169 T CA -0.263 62.015 62.100 0.297 0.000 0.960 169 T CB 0.860 69.934 68.868 0.343 0.000 0.948 169 T HN 0.600 nan 8.240 nan 0.000 0.438 170 F N 0.206 120.099 119.950 -0.095 0.000 2.645 170 F HA 0.825 5.364 4.527 0.021 0.000 0.310 170 F C -1.090 174.396 175.800 -0.524 0.000 1.102 170 F CA -1.358 56.440 58.000 -0.337 0.000 0.952 170 F CB 1.853 40.789 39.000 -0.107 0.000 1.326 170 F HN 0.368 nan 8.300 nan 0.000 0.456 171 K N 3.230 123.148 120.400 -0.803 0.000 2.502 171 K HA 0.553 4.886 4.320 0.022 0.000 0.254 171 K C -3.042 173.379 176.600 -0.298 0.000 0.947 171 K CA -2.040 53.842 56.287 -0.675 0.000 0.834 171 K CB 2.010 33.936 32.500 -0.958 0.000 1.112 171 K HN 0.331 nan 8.250 nan 0.000 0.427 172 P HA -0.090 nan 4.420 nan 0.000 0.264 172 P C -1.002 176.353 177.300 0.092 0.000 1.183 172 P CA -0.004 63.019 63.100 -0.129 0.000 0.763 172 P CB 0.455 31.620 31.700 -0.892 0.000 0.807 173 D N 4.836 125.363 120.400 0.212 0.000 2.412 173 D HA 0.010 4.663 4.640 0.022 0.000 0.257 173 D C -1.498 174.905 176.300 0.171 0.000 1.217 173 D CA -1.707 52.377 54.000 0.140 0.000 0.897 173 D CB 0.300 41.135 40.800 0.059 0.000 1.132 173 D HN 0.166 nan 8.370 nan 0.000 0.493 174 P HA -0.124 nan 4.420 nan 0.000 0.219 174 P C 0.670 178.003 177.300 0.056 0.000 1.146 174 P CA 1.017 64.194 63.100 0.128 0.000 0.808 174 P CB 0.191 31.951 31.700 0.101 0.000 0.779 175 E N -1.110 119.101 120.200 0.019 0.000 2.338 175 E HA -0.110 4.253 4.350 0.022 0.000 0.197 175 E C 1.523 178.064 176.600 -0.099 0.000 1.007 175 E CA 0.724 57.110 56.400 -0.023 0.000 0.849 175 E CB -0.261 29.430 29.700 -0.015 0.000 0.774 175 E HN 0.298 nan 8.360 nan 0.000 0.506 176 I N -0.665 119.785 120.570 -0.200 0.000 2.729 176 I HA -0.041 4.143 4.170 0.022 0.000 0.256 176 I C 1.589 177.378 176.117 -0.545 0.000 1.115 176 I CA 0.972 61.984 61.300 -0.481 0.000 1.446 176 I CB -0.533 36.931 38.000 -0.894 0.000 1.176 176 I HN 0.038 nan 8.210 nan 0.000 0.446 177 F N 0.986 120.973 119.950 0.062 0.000 2.695 177 F HA 0.459 4.999 4.527 0.022 0.000 0.303 177 F C 1.684 177.506 175.800 0.036 0.000 1.091 177 F CA 0.413 58.465 58.000 0.086 0.000 1.300 177 F CB -0.216 38.924 39.000 0.233 0.000 1.071 177 F HN 0.211 nan 8.300 nan 0.000 0.578 178 G N 2.341 111.221 108.800 0.133 0.000 2.528 178 G HA2 -0.389 3.584 3.960 0.022 0.000 0.262 178 G HA3 -0.389 3.584 3.960 0.022 0.000 0.262 178 G C 0.693 175.638 174.900 0.075 0.000 1.200 178 G CA 0.249 45.395 45.100 0.077 0.000 0.951 178 G HN 0.552 nan 8.290 nan 0.000 0.566 179 N N 0.182 118.898 118.700 0.027 0.000 2.370 179 N HA 0.246 4.999 4.740 0.022 0.000 0.198 179 N C 0.712 176.173 175.510 -0.081 0.000 1.156 179 N CA -0.519 52.527 53.050 -0.007 0.000 0.839 179 N CB 0.149 38.630 38.487 -0.010 0.000 0.989 179 N HN 0.379 nan 8.380 nan 0.000 0.468 180 L N 1.911 123.052 121.223 -0.137 0.000 2.506 180 L HA 0.071 4.424 4.340 0.022 0.000 0.281 180 L C 0.372 176.838 176.870 -0.672 0.000 1.228 180 L CA 0.900 55.486 54.840 -0.424 0.000 0.850 180 L CB 0.285 41.993 42.059 -0.584 0.000 1.110 180 L HN 0.265 nan 8.230 nan 0.000 0.496 181 R N 2.325 122.390 120.500 -0.725 0.000 2.698 181 R HA 0.357 4.710 4.340 0.022 0.000 0.275 181 R C -0.982 175.015 176.300 -0.505 0.000 1.001 181 R CA -0.907 54.851 56.100 -0.569 0.000 0.896 181 R CB 0.950 31.133 30.300 -0.195 0.000 1.218 181 R HN 0.308 nan 8.270 nan 0.000 0.462 182 F N 1.070 120.949 119.950 -0.118 0.000 2.629 182 F HA -0.080 4.459 4.527 0.020 0.000 0.377 182 F C 1.401 177.259 175.800 0.097 0.000 1.101 182 F CA 0.614 58.609 58.000 -0.008 0.000 1.301 182 F CB 0.415 39.409 39.000 -0.010 0.000 1.062 182 F HN 0.236 nan 8.300 nan 0.000 0.583 183 D N 5.583 126.284 120.400 0.503 0.000 2.412 183 D HA 0.238 4.891 4.640 0.022 0.000 0.224 183 D C -1.875 174.476 176.300 0.086 0.000 1.093 183 D CA -2.549 51.567 54.000 0.193 0.000 0.850 183 D CB 1.547 42.365 40.800 0.030 0.000 1.046 183 D HN 0.081 nan 8.370 nan 0.000 0.507 184 P HA -0.161 nan 4.420 nan 0.000 0.218 184 P C 1.244 178.487 177.300 -0.096 0.000 1.152 184 P CA 1.124 64.278 63.100 0.090 0.000 0.857 184 P CB 0.374 32.282 31.700 0.346 0.000 0.787 185 S N -0.962 114.713 115.700 -0.040 0.000 2.382 185 S HA -0.137 4.346 4.470 0.022 0.000 0.228 185 S C 1.718 176.232 174.600 -0.142 0.000 1.027 185 S CA 1.272 59.432 58.200 -0.068 0.000 0.991 185 S CB -0.523 62.655 63.200 -0.037 0.000 0.823 185 S HN 0.277 nan 8.310 nan 0.000 0.469 186 K N 0.690 120.974 120.400 -0.194 0.000 2.097 186 K HA 0.074 4.407 4.320 0.022 0.000 0.205 186 K C 1.919 178.379 176.600 -0.232 0.000 1.050 186 K CA 0.953 57.101 56.287 -0.231 0.000 0.938 186 K CB -0.217 32.018 32.500 -0.442 0.000 0.718 186 K HN 0.324 nan 8.250 nan 0.000 0.442 187 I N 0.611 120.935 120.570 -0.410 0.000 2.163 187 I HA -0.278 3.905 4.170 0.022 0.000 0.240 187 I C 2.394 178.171 176.117 -0.566 0.000 1.081 187 I CA 1.257 62.134 61.300 -0.706 0.000 1.353 187 I CB -0.218 37.068 38.000 -1.189 0.000 1.054 187 I HN 0.117 nan 8.210 nan 0.000 0.407 188 R N 0.694 120.861 120.500 -0.555 0.000 2.091 188 R HA -0.179 4.174 4.340 0.022 0.000 0.238 188 R C 2.439 178.490 176.300 -0.414 0.000 1.136 188 R CA 1.548 57.396 56.100 -0.419 0.000 0.959 188 R CB -0.485 29.807 30.300 -0.014 0.000 0.856 188 R HN 0.400 nan 8.270 nan 0.000 0.437 189 A N 1.033 123.714 122.820 -0.232 0.000 1.908 189 A HA -0.226 4.107 4.320 0.022 0.000 0.218 189 A C 2.127 179.606 177.584 -0.176 0.000 1.181 189 A CA 1.678 53.624 52.037 -0.150 0.000 0.627 189 A CB -0.379 18.578 19.000 -0.072 0.000 0.818 189 A HN 0.120 nan 8.150 nan 0.000 0.445 190 R N -0.785 119.632 120.500 -0.139 0.000 2.090 190 R HA 0.031 4.384 4.340 0.022 0.000 0.228 190 R C 1.742 177.909 176.300 -0.222 0.000 1.110 190 R CA 1.149 57.200 56.100 -0.081 0.000 0.973 190 R CB -0.872 29.489 30.300 0.103 0.000 0.869 190 R HN 0.364 nan 8.270 nan 0.000 0.440 191 L N 0.804 121.795 121.223 -0.387 0.000 2.083 191 L HA -0.017 4.336 4.340 0.022 0.000 0.209 191 L C 2.487 178.879 176.870 -0.798 0.000 1.083 191 L CA 1.756 56.234 54.840 -0.603 0.000 0.752 191 L CB -0.749 40.763 42.059 -0.911 0.000 0.899 191 L HN 0.216 nan 8.230 nan 0.000 0.433 192 R N -0.439 119.509 120.500 -0.921 0.000 2.073 192 R HA -0.209 4.144 4.340 0.022 0.000 0.234 192 R C 2.254 178.196 176.300 -0.597 0.000 1.134 192 R CA 1.773 57.482 56.100 -0.651 0.000 0.952 192 R CB -0.168 29.922 30.300 -0.350 0.000 0.850 192 R HN 0.451 nan 8.270 nan 0.000 0.433 193 E N -0.262 119.693 120.200 -0.407 0.000 2.058 193 E HA -0.184 4.179 4.350 0.022 0.000 0.194 193 E C 1.893 178.296 176.600 -0.329 0.000 0.997 193 E CA 1.774 57.962 56.400 -0.353 0.000 0.801 193 E CB 0.063 29.684 29.700 -0.131 0.000 0.746 193 E HN 0.187 nan 8.360 nan 0.000 0.450 194 V N 1.117 120.872 119.914 -0.266 0.000 2.343 194 V HA -0.277 3.856 4.120 0.022 0.000 0.247 194 V C 2.428 178.409 176.094 -0.189 0.000 1.051 194 V CA 1.730 63.914 62.300 -0.194 0.000 1.036 194 V CB -0.810 30.923 31.823 -0.150 0.000 0.654 194 V HN 0.465 nan 8.190 nan 0.000 0.451 195 A N -1.032 121.630 122.820 -0.263 0.000 1.917 195 A HA -0.271 4.062 4.320 0.022 0.000 0.219 195 A C 2.083 179.557 177.584 -0.184 0.000 1.182 195 A CA 2.162 54.066 52.037 -0.222 0.000 0.633 195 A CB -0.819 18.020 19.000 -0.268 0.000 0.819 195 A HN 0.639 nan 8.150 nan 0.000 0.448 196 Y N -0.443 119.730 120.300 -0.212 0.000 2.200 196 Y HA -0.076 4.487 4.550 0.021 0.000 0.290 196 Y C 2.194 178.023 175.900 -0.119 0.000 1.137 196 Y CA 0.870 58.848 58.100 -0.204 0.000 1.163 196 Y CB -0.206 37.963 38.460 -0.484 0.000 0.988 196 Y HN 0.168 nan 8.280 nan 0.000 0.518 197 L N -0.708 120.508 121.223 -0.011 0.000 2.291 197 L HA -0.071 4.282 4.340 0.022 0.000 0.214 197 L C 0.166 177.028 176.870 -0.014 0.000 1.120 197 L CA 0.449 55.265 54.840 -0.041 0.000 0.799 197 L CB -0.048 41.920 42.059 -0.152 0.000 0.925 197 L HN -0.018 nan 8.230 nan 0.000 0.446 198 V N 0.576 120.482 119.914 -0.013 0.000 2.320 198 V HA 0.385 4.518 4.120 0.022 0.000 0.257 198 V C 0.479 176.581 176.094 0.013 0.000 0.996 198 V CA -0.882 61.420 62.300 0.002 0.000 0.928 198 V CB 0.668 32.488 31.823 -0.005 0.000 1.169 198 V HN 0.183 nan 8.190 nan 0.000 0.475 199 A N 1.810 124.651 122.820 0.035 0.000 2.584 199 A HA 0.448 4.781 4.320 0.022 0.000 0.239 199 A C 1.657 179.259 177.584 0.029 0.000 1.043 199 A CA 1.318 53.381 52.037 0.044 0.000 0.756 199 A CB -0.303 18.733 19.000 0.060 0.000 0.963 199 A HN 1.993 nan 8.150 nan 0.000 0.511 200 G N 1.230 110.045 108.800 0.024 0.000 2.284 200 G HA2 -0.197 3.776 3.960 0.022 0.000 0.230 200 G HA3 -0.197 3.776 3.960 0.022 0.000 0.230 200 G C 0.374 175.282 174.900 0.014 0.000 1.021 200 G CA 0.102 45.213 45.100 0.018 0.000 0.619 200 G HN 1.131 nan 8.290 nan 0.000 0.510 201 L N 1.643 122.873 121.223 0.011 0.000 2.455 201 L HA 0.438 4.791 4.340 0.022 0.000 0.272 201 L C 0.595 177.474 176.870 0.015 0.000 1.174 201 L CA 0.040 54.888 54.840 0.012 0.000 0.869 201 L CB 0.798 42.860 42.059 0.005 0.000 1.130 201 L HN 0.299 nan 8.230 nan 0.000 0.474 202 K N 5.351 125.767 120.400 0.026 0.000 2.240 202 K HA 0.536 4.869 4.320 0.022 0.000 0.271 202 K C -1.571 175.067 176.600 0.064 0.000 1.018 202 K CA -0.639 55.671 56.287 0.038 0.000 0.874 202 K CB 0.996 33.513 32.500 0.028 0.000 1.098 202 K HN 0.475 nan 8.250 nan 0.000 0.458 203 L N 4.272 125.560 121.223 0.109 0.000 2.356 203 L HA 0.458 4.811 4.340 0.022 0.000 0.277 203 L C -0.982 176.039 176.870 0.252 0.000 0.996 203 L CA -0.929 54.005 54.840 0.156 0.000 0.822 203 L CB 2.003 44.136 42.059 0.124 0.000 1.256 203 L HN 0.272 nan 8.230 nan 0.000 0.413 204 V N 2.937 122.979 119.914 0.213 0.000 2.495 204 V HA 0.433 4.566 4.120 0.022 0.000 0.298 204 V C -0.784 175.495 176.094 0.309 0.000 1.031 204 V CA -0.558 61.870 62.300 0.213 0.000 0.871 204 V CB 1.831 33.713 31.823 0.098 0.000 0.988 204 V HN 0.554 nan 8.190 nan 0.000 0.432 205 F N 3.997 124.047 119.950 0.167 0.000 2.444 205 F HA 0.566 5.106 4.527 0.022 0.000 0.342 205 F C 0.093 175.931 175.800 0.064 0.000 1.121 205 F CA -0.303 57.776 58.000 0.133 0.000 0.997 205 F CB 1.294 40.431 39.000 0.229 0.000 1.130 205 F HN 0.450 nan 8.300 nan 0.000 0.454 206 Q N 5.021 124.530 119.800 -0.484 0.000 2.339 206 Q HA 0.136 4.489 4.340 0.022 0.000 0.268 206 Q C -1.439 174.090 176.000 -0.786 0.000 1.027 206 Q CA -0.690 54.810 55.803 -0.505 0.000 0.759 206 Q CB 1.654 30.271 28.738 -0.201 0.000 1.244 206 Q HN 0.536 nan 8.270 nan 0.000 0.464 207 D N 2.696 122.605 120.400 -0.817 0.000 2.638 207 D HA 0.097 4.750 4.640 0.022 0.000 0.245 207 D C 0.811 176.979 176.300 -0.221 0.000 1.176 207 D CA -0.213 53.464 54.000 -0.538 0.000 0.996 207 D CB 0.368 40.942 40.800 -0.377 0.000 1.012 207 D HN 0.377 nan 8.370 nan 0.000 0.515 208 R N 1.199 121.592 120.500 -0.178 0.000 2.133 208 R HA -0.203 4.150 4.340 0.022 0.000 0.247 208 R C 1.603 177.842 176.300 -0.102 0.000 1.151 208 R CA 1.120 57.156 56.100 -0.107 0.000 0.971 208 R CB -0.281 29.975 30.300 -0.073 0.000 0.866 208 R HN 0.583 nan 8.270 nan 0.000 0.447 209 Q N -0.577 119.137 119.800 -0.144 0.000 2.234 209 Q HA -0.133 4.220 4.340 0.022 0.000 0.206 209 Q C 0.853 176.645 176.000 -0.347 0.000 0.980 209 Q CA 1.087 56.742 55.803 -0.248 0.000 0.869 209 Q CB 0.046 28.589 28.738 -0.325 0.000 0.912 209 Q HN 0.552 nan 8.270 nan 0.000 0.436 210 H N -2.113 116.937 119.070 -0.032 0.000 2.784 210 H HA 0.209 4.779 4.556 0.022 0.000 0.273 210 H C 0.647 175.948 175.328 -0.046 0.000 1.112 210 H CA 0.554 56.585 56.048 -0.028 0.000 1.162 210 H CB 1.037 30.790 29.762 -0.016 0.000 1.586 210 H HN 0.303 nan 8.280 nan 0.000 0.548 211 G N 2.187 110.996 108.800 0.015 0.000 2.356 211 G HA2 -0.314 3.659 3.960 0.022 0.000 0.296 211 G HA3 -0.314 3.659 3.960 0.022 0.000 0.296 211 G C 0.053 174.935 174.900 -0.030 0.000 1.022 211 G CA 0.475 45.565 45.100 -0.018 0.000 0.961 211 G HN 0.313 nan 8.290 nan 0.000 0.510 212 K N -0.598 119.766 120.400 -0.061 0.000 2.185 212 K HA 0.731 5.064 4.320 0.022 0.000 0.240 212 K C -0.080 176.425 176.600 -0.158 0.000 0.983 212 K CA -0.837 55.398 56.287 -0.087 0.000 0.873 212 K CB 1.584 34.051 32.500 -0.055 0.000 1.118 212 K HN 0.148 nan 8.250 nan 0.000 0.441 213 E N 1.403 121.530 120.200 -0.121 0.000 2.408 213 E HA 0.302 4.665 4.350 0.022 0.000 0.275 213 E C -1.829 174.716 176.600 -0.091 0.000 0.935 213 E CA -0.488 55.840 56.400 -0.120 0.000 0.775 213 E CB 2.580 32.227 29.700 -0.088 0.000 1.277 213 E HN 0.625 nan 8.360 nan 0.000 0.455 214 E N 0.711 120.861 120.200 -0.083 0.000 2.649 214 E HA 0.264 4.627 4.350 0.022 0.000 0.308 214 E C -2.129 174.314 176.600 -0.261 0.000 1.017 214 E CA -0.416 55.879 56.400 -0.175 0.000 0.848 214 E CB 1.022 30.643 29.700 -0.133 0.000 1.240 214 E HN 0.138 nan 8.360 nan 0.000 0.421 215 V N 4.645 124.334 119.914 -0.375 0.000 2.427 215 V HA 0.591 4.724 4.120 0.022 0.000 0.286 215 V C -0.690 175.077 176.094 -0.545 0.000 1.034 215 V CA -0.399 61.719 62.300 -0.303 0.000 0.893 215 V CB 0.861 32.589 31.823 -0.158 0.000 0.982 215 V HN 0.604 nan 8.190 nan 0.000 0.452 216 F N 5.826 125.746 119.950 -0.050 0.000 2.445 216 F HA 0.768 5.307 4.527 0.020 0.000 0.348 216 F C -0.253 175.476 175.800 -0.117 0.000 1.125 216 F CA -0.477 57.453 58.000 -0.116 0.000 0.983 216 F CB 1.496 40.413 39.000 -0.137 0.000 1.198 216 F HN 0.295 nan 8.300 nan 0.000 0.436 217 L N 3.639 124.862 121.223 0.000 0.000 2.592 217 L HA 0.572 4.925 4.340 0.022 0.000 0.258 217 L C -2.208 174.646 176.870 -0.027 0.000 0.926 217 L CA -0.257 54.574 54.840 -0.014 0.000 0.885 217 L CB 2.137 44.192 42.059 -0.007 0.000 1.380 217 L HN 0.478 nan 8.230 nan 0.000 0.415 218 D N 3.000 123.396 120.400 -0.007 0.000 2.452 218 D HA 0.218 4.871 4.640 0.022 0.000 0.226 218 D C -0.046 176.292 176.300 0.064 0.000 1.366 218 D CA -0.377 53.649 54.000 0.043 0.000 0.986 218 D CB 1.977 42.838 40.800 0.101 0.000 1.420 218 D HN 0.492 nan 8.370 nan 0.000 0.583 219 K N 0.899 121.328 120.400 0.048 0.000 2.280 219 K HA 0.070 4.403 4.320 0.022 0.000 0.202 219 K C 1.916 178.552 176.600 0.060 0.000 1.047 219 K CA 1.027 57.342 56.287 0.046 0.000 0.942 219 K CB 0.071 32.590 32.500 0.032 0.000 0.739 219 K HN 0.434 nan 8.250 nan 0.000 0.457 220 G N -0.001 108.843 108.800 0.074 0.000 2.509 220 G HA2 0.047 4.020 3.960 0.022 0.000 0.218 220 G HA3 0.047 4.020 3.960 0.022 0.000 0.218 220 G C 1.013 175.970 174.900 0.095 0.000 1.124 220 G CA 0.513 45.656 45.100 0.072 0.000 0.776 220 G HN 0.463 nan 8.290 nan 0.000 0.547 221 G N -0.323 108.561 108.800 0.140 0.000 2.651 221 G HA2 -0.387 3.586 3.960 0.022 0.000 0.315 221 G HA3 -0.387 3.586 3.960 0.022 0.000 0.315 221 G C 1.356 176.353 174.900 0.161 0.000 1.258 221 G CA 1.371 46.570 45.100 0.164 0.000 1.002 221 G HN 0.949 nan 8.290 nan 0.000 0.551 222 V N 1.462 121.453 119.914 0.128 0.000 2.594 222 V HA 0.089 4.222 4.120 0.022 0.000 0.253 222 V C 3.203 179.328 176.094 0.051 0.000 1.069 222 V CA 3.201 65.575 62.300 0.124 0.000 1.082 222 V CB -1.051 30.831 31.823 0.098 0.000 0.680 222 V HN 1.606 nan 8.190 nan 0.000 0.469 223 A N -0.726 122.116 122.820 0.037 0.000 1.873 223 A HA -0.170 4.163 4.320 0.022 0.000 0.215 223 A C 2.457 180.013 177.584 -0.047 0.000 1.186 223 A CA 2.242 54.276 52.037 -0.004 0.000 0.616 223 A CB -0.891 18.107 19.000 -0.003 0.000 0.823 223 A HN 0.572 nan 8.150 nan 0.000 0.442 224 S N -1.137 114.541 115.700 -0.036 0.000 2.382 224 S HA -0.115 4.368 4.470 0.022 0.000 0.228 224 S C 1.662 176.092 174.600 -0.283 0.000 1.027 224 S CA 1.155 59.313 58.200 -0.070 0.000 0.991 224 S CB -0.569 62.685 63.200 0.090 0.000 0.823 224 S HN 0.587 nan 8.310 nan 0.000 0.469 225 F N 2.042 121.541 119.950 -0.752 0.000 2.095 225 F HA -0.244 4.295 4.527 0.020 0.000 0.298 225 F C 2.520 178.066 175.800 -0.423 0.000 1.104 225 F CA 0.782 58.169 58.000 -1.022 0.000 1.232 225 F CB -0.264 38.304 39.000 -0.720 0.000 0.987 225 F HN 0.268 nan 8.300 nan 0.000 0.475 226 A N 0.412 123.167 122.820 -0.109 0.000 1.877 226 A HA -0.286 4.047 4.320 0.022 0.000 0.216 226 A C 1.956 179.488 177.584 -0.087 0.000 1.186 226 A CA 2.033 54.009 52.037 -0.101 0.000 0.620 226 A CB -0.811 18.163 19.000 -0.042 0.000 0.822 226 A HN 0.403 nan 8.150 nan 0.000 0.443 227 K N 0.367 120.701 120.400 -0.111 0.000 2.001 227 K HA -0.106 4.227 4.320 0.022 0.000 0.214 227 K C 1.948 178.476 176.600 -0.119 0.000 1.050 227 K CA 2.199 58.403 56.287 -0.138 0.000 0.934 227 K CB -0.780 31.651 32.500 -0.115 0.000 0.718 227 K HN 0.328 nan 8.250 nan 0.000 0.443 228 A N 0.143 122.928 122.820 -0.059 0.000 2.076 228 A HA -0.088 4.245 4.320 0.022 0.000 0.220 228 A C 2.080 179.680 177.584 0.027 0.000 1.160 228 A CA 1.440 53.484 52.037 0.011 0.000 0.653 228 A CB -0.590 18.474 19.000 0.106 0.000 0.801 228 A HN 0.362 nan 8.150 nan 0.000 0.455 229 L N -1.063 120.173 121.223 0.022 0.000 2.201 229 L HA 0.021 4.374 4.340 0.022 0.000 0.212 229 L C 2.352 179.193 176.870 -0.049 0.000 1.105 229 L CA 1.713 56.592 54.840 0.064 0.000 0.775 229 L CB -0.354 41.748 42.059 0.071 0.000 0.913 229 L HN 0.349 nan 8.230 nan 0.000 0.440 230 A N -1.591 121.033 122.820 -0.328 0.000 2.460 230 A HA 0.154 4.487 4.320 0.022 0.000 0.258 230 A C 0.555 177.918 177.584 -0.368 0.000 1.300 230 A CA -0.416 51.184 52.037 -0.729 0.000 0.913 230 A CB -0.607 17.703 19.000 -1.150 0.000 1.031 230 A HN 0.364 nan 8.150 nan 0.000 0.512 231 E N -0.665 119.425 120.200 -0.183 0.000 2.452 231 E HA 0.320 4.683 4.350 0.022 0.000 0.261 231 E C 1.235 177.774 176.600 -0.101 0.000 0.987 231 E CA 0.896 57.229 56.400 -0.111 0.000 0.926 231 E CB 0.295 29.971 29.700 -0.041 0.000 0.934 231 E HN 0.582 nan 8.360 nan 0.000 0.452 232 G N 3.074 111.819 108.800 -0.092 0.000 2.313 232 G HA2 -0.241 3.732 3.960 0.022 0.000 0.215 232 G HA3 -0.241 3.732 3.960 0.022 0.000 0.215 232 G C 0.076 174.923 174.900 -0.087 0.000 1.023 232 G CA -0.277 44.781 45.100 -0.071 0.000 0.626 232 G HN 0.526 nan 8.290 nan 0.000 0.503 233 E N 1.337 121.456 120.200 -0.135 0.000 2.222 233 E HA 0.408 4.771 4.350 0.022 0.000 0.272 233 E C -1.009 175.506 176.600 -0.141 0.000 0.982 233 E CA -0.801 55.515 56.400 -0.139 0.000 0.842 233 E CB 1.057 30.654 29.700 -0.172 0.000 1.144 233 E HN 0.288 nan 8.360 nan 0.000 0.397 234 D N 2.661 122.995 120.400 -0.111 0.000 2.371 234 D HA 0.102 4.755 4.640 0.022 0.000 0.256 234 D C 0.087 176.324 176.300 -0.104 0.000 1.193 234 D CA 0.239 54.184 54.000 -0.092 0.000 0.881 234 D CB 0.796 41.559 40.800 -0.062 0.000 1.143 234 D HN 0.184 nan 8.370 nan 0.000 0.473 235 L N 1.928 123.081 121.223 -0.117 0.000 2.439 235 L HA 0.197 4.550 4.340 0.022 0.000 0.261 235 L C 1.848 178.680 176.870 -0.063 0.000 1.153 235 L CA -0.573 54.180 54.840 -0.145 0.000 0.808 235 L CB 0.944 42.870 42.059 -0.222 0.000 1.126 235 L HN 0.302 nan 8.230 nan 0.000 0.460 236 L N 1.658 122.862 121.223 -0.032 0.000 2.418 236 L HA 0.051 4.404 4.340 0.022 0.000 0.218 236 L C -0.804 176.246 176.870 0.299 0.000 1.125 236 L CA 0.307 55.245 54.840 0.163 0.000 0.835 236 L CB 0.199 42.451 42.059 0.321 0.000 0.953 236 L HN 0.691 nan 8.230 nan 0.000 0.454 237 Y N -3.028 117.283 120.300 0.019 0.000 2.457 237 Y HA 0.197 4.762 4.550 0.024 0.000 0.322 237 Y C 0.030 175.887 175.900 -0.071 0.000 1.218 237 Y CA -1.469 56.615 58.100 -0.028 0.000 1.116 237 Y CB -0.084 38.356 38.460 -0.034 0.000 1.335 237 Y HN 0.158 nan 8.280 nan 0.000 0.452 238 E N 1.388 121.559 120.200 -0.048 0.000 2.437 238 E HA 0.147 4.510 4.350 0.022 0.000 0.189 238 E C -0.291 176.233 176.600 -0.127 0.000 1.054 238 E CA -0.280 56.044 56.400 -0.127 0.000 0.874 238 E CB 0.521 30.173 29.700 -0.080 0.000 1.011 238 E HN 0.273 nan 8.360 nan 0.000 0.474 239 K N 2.365 122.707 120.400 -0.096 0.000 2.389 239 K HA 0.320 4.653 4.320 0.022 0.000 0.261 239 K C -2.745 173.693 176.600 -0.269 0.000 1.014 239 K CA -2.557 53.640 56.287 -0.151 0.000 0.920 239 K CB 1.607 34.022 32.500 -0.141 0.000 1.149 239 K HN -0.007 nan 8.250 nan 0.000 0.444 240 P HA 0.148 nan 4.420 nan 0.000 0.271 240 P C -0.607 176.473 177.300 -0.365 0.000 1.216 240 P CA -0.016 62.910 63.100 -0.290 0.000 0.776 240 P CB 0.331 31.926 31.700 -0.174 0.000 0.881 241 F N 2.098 121.881 119.950 -0.279 0.000 2.375 241 F HA 0.397 4.937 4.527 0.021 0.000 0.333 241 F C 0.516 176.191 175.800 -0.209 0.000 1.104 241 F CA -0.449 57.346 58.000 -0.342 0.000 1.149 241 F CB 0.797 39.353 39.000 -0.740 0.000 1.190 241 F HN 0.109 nan 8.300 nan 0.000 0.533 242 L N 5.105 126.421 121.223 0.155 0.000 2.372 242 L HA 0.578 4.931 4.340 0.022 0.000 0.274 242 L C -1.221 175.751 176.870 0.170 0.000 0.988 242 L CA -0.346 54.576 54.840 0.137 0.000 0.833 242 L CB 0.991 43.104 42.059 0.089 0.000 1.236 242 L HN 0.447 nan 8.230 nan 0.000 0.410 243 I N 5.401 126.091 120.570 0.201 0.000 2.378 243 I HA 0.544 4.727 4.170 0.022 0.000 0.291 243 I C -0.121 176.084 176.117 0.147 0.000 0.992 243 I CA -0.530 60.883 61.300 0.188 0.000 1.154 243 I CB 1.296 39.447 38.000 0.251 0.000 1.315 243 I HN 0.571 nan 8.210 nan 0.000 0.448 244 R N 3.815 124.387 120.500 0.119 0.000 2.673 244 R HA 0.838 5.191 4.340 0.022 0.000 0.281 244 R C -0.737 175.622 176.300 0.099 0.000 0.991 244 R CA -0.927 55.235 56.100 0.102 0.000 0.896 244 R CB 2.645 32.997 30.300 0.087 0.000 1.201 244 R HN 0.838 nan 8.270 nan 0.000 0.457 245 G N 0.397 109.257 108.800 0.100 0.000 2.519 245 G HA2 0.312 4.285 3.960 0.022 0.000 0.292 245 G HA3 0.312 4.285 3.960 0.022 0.000 0.292 245 G C -1.484 173.486 174.900 0.117 0.000 1.507 245 G CA -0.451 44.712 45.100 0.105 0.000 0.806 245 G HN 0.331 nan 8.290 nan 0.000 0.523 246 T N 0.928 115.555 114.554 0.122 0.000 2.812 246 T HA 0.563 4.926 4.350 0.022 0.000 0.282 246 T C -1.058 173.739 174.700 0.161 0.000 0.990 246 T CA -0.466 61.716 62.100 0.137 0.000 0.960 246 T CB 1.161 70.098 68.868 0.115 0.000 0.948 246 T HN 0.593 nan 8.240 nan 0.000 0.438 247 H N 2.027 121.140 119.070 0.071 0.000 2.906 247 H HA 0.515 5.084 4.556 0.022 0.000 0.324 247 H C 0.668 176.031 175.328 0.058 0.000 0.973 247 H CA 0.780 56.864 56.048 0.061 0.000 1.321 247 H CB 0.834 30.632 29.762 0.061 0.000 1.535 247 H HN 0.958 nan 8.280 nan 0.000 0.518 248 G N 4.914 113.656 108.800 -0.096 0.000 2.531 248 G HA2 -0.297 3.676 3.960 0.022 0.000 0.274 248 G HA3 -0.297 3.676 3.960 0.022 0.000 0.274 248 G C 0.625 175.559 174.900 0.056 0.000 1.159 248 G CA 0.415 45.504 45.100 -0.018 0.000 0.969 248 G HN 0.630 nan 8.290 nan 0.000 0.554 249 E N -0.231 120.022 120.200 0.088 0.000 2.479 249 E HA 0.293 4.656 4.350 0.022 0.000 0.193 249 E C 0.292 177.022 176.600 0.217 0.000 1.049 249 E CA 0.193 56.664 56.400 0.118 0.000 0.870 249 E CB 0.623 30.376 29.700 0.088 0.000 0.944 249 E HN 0.290 nan 8.360 nan 0.000 0.492 250 V N 2.143 122.166 119.914 0.182 0.000 2.350 250 V HA 0.130 4.263 4.120 0.022 0.000 0.276 250 V C -0.009 176.170 176.094 0.141 0.000 1.028 250 V CA -0.578 61.814 62.300 0.153 0.000 0.860 250 V CB 1.290 33.178 31.823 0.108 0.000 0.990 250 V HN 0.099 nan 8.190 nan 0.000 0.453 251 E N 4.061 124.307 120.200 0.076 0.000 2.167 251 E HA 0.529 4.892 4.350 0.022 0.000 0.284 251 E C -0.995 175.610 176.600 0.009 0.000 1.016 251 E CA -0.392 56.041 56.400 0.055 0.000 0.817 251 E CB 1.878 31.599 29.700 0.034 0.000 1.080 251 E HN 0.590 nan 8.360 nan 0.000 0.397 252 V N 3.489 123.439 119.914 0.060 0.000 2.628 252 V HA 0.545 4.678 4.120 0.022 0.000 0.306 252 V C -1.328 174.811 176.094 0.076 0.000 1.045 252 V CA -0.392 61.949 62.300 0.067 0.000 0.905 252 V CB 1.768 33.646 31.823 0.092 0.000 0.997 252 V HN 0.829 nan 8.190 nan 0.000 0.436 253 E N 4.372 124.616 120.200 0.073 0.000 2.281 253 E HA 0.527 4.890 4.350 0.022 0.000 0.266 253 E C -1.676 174.971 176.600 0.079 0.000 0.893 253 E CA -0.466 55.983 56.400 0.081 0.000 0.798 253 E CB 2.490 32.230 29.700 0.067 0.000 1.245 253 E HN 0.687 nan 8.360 nan 0.000 0.410 254 V N 1.901 121.880 119.914 0.108 0.000 2.588 254 V HA 0.893 5.026 4.120 0.022 0.000 0.304 254 V C -0.582 175.617 176.094 0.174 0.000 1.042 254 V CA -0.224 62.135 62.300 0.097 0.000 0.877 254 V CB 1.691 33.587 31.823 0.121 0.000 0.996 254 V HN 0.680 nan 8.190 nan 0.000 0.425 255 G N 5.671 114.548 108.800 0.129 0.000 2.542 255 G HA2 0.831 4.804 3.960 0.022 0.000 0.311 255 G HA3 0.831 4.804 3.960 0.022 0.000 0.311 255 G C -1.389 173.654 174.900 0.237 0.000 1.298 255 G CA -0.589 44.600 45.100 0.147 0.000 0.973 255 G HN 1.437 nan 8.290 nan 0.000 0.487 256 F N 0.438 120.472 119.950 0.140 0.000 2.678 256 F HA 0.850 5.388 4.527 0.019 0.000 0.308 256 F C -1.995 173.943 175.800 0.230 0.000 1.118 256 F CA -1.434 56.654 58.000 0.147 0.000 0.959 256 F CB 1.704 40.834 39.000 0.215 0.000 1.305 256 F HN 0.630 nan 8.300 nan 0.000 0.443 257 L N 1.771 123.147 121.223 0.255 0.000 2.479 257 L HA 0.705 5.058 4.340 0.022 0.000 0.255 257 L C -1.726 175.194 176.870 0.083 0.000 1.026 257 L CA -0.459 54.402 54.840 0.035 0.000 0.842 257 L CB 2.551 44.483 42.059 -0.212 0.000 1.444 257 L HN 0.869 nan 8.230 nan 0.000 0.409 258 H N -0.580 118.424 119.070 -0.110 0.000 2.622 258 H HA 0.762 5.332 4.556 0.023 0.000 0.363 258 H C -0.645 174.653 175.328 -0.049 0.000 1.151 258 H CA -0.041 56.083 56.048 0.127 0.000 1.184 258 H CB 1.902 31.907 29.762 0.404 0.000 1.643 258 H HN 0.716 nan 8.280 nan 0.000 0.531 259 T N -0.852 113.798 114.554 0.160 0.000 2.950 259 T HA 0.229 4.592 4.350 0.022 0.000 0.288 259 T C 0.676 175.416 174.700 0.067 0.000 1.035 259 T CA -0.955 61.161 62.100 0.026 0.000 1.028 259 T CB 1.681 70.533 68.868 -0.026 0.000 1.109 259 T HN 0.642 nan 8.240 nan 0.000 0.514 260 Q N 0.123 119.916 119.800 -0.013 0.000 2.451 260 Q HA 0.232 4.585 4.340 0.022 0.000 0.206 260 Q C 1.349 177.242 176.000 -0.177 0.000 0.947 260 Q CA 0.136 55.924 55.803 -0.024 0.000 0.937 260 Q CB -0.008 28.715 28.738 -0.025 0.000 1.025 260 Q HN 0.868 nan 8.270 nan 0.000 0.511 261 G N -0.506 108.147 108.800 -0.245 0.000 2.525 261 G HA2 0.052 4.025 3.960 0.022 0.000 0.276 261 G HA3 0.052 4.025 3.960 0.022 0.000 0.276 261 G C -0.295 174.298 174.900 -0.511 0.000 1.388 261 G CA -0.230 44.532 45.100 -0.564 0.000 1.050 261 G HN 0.240 nan 8.290 nan 0.000 0.520 262 Y N -1.440 118.911 120.300 0.085 0.000 2.453 262 Y HA 0.288 4.842 4.550 0.008 0.000 0.247 262 Y C 0.798 176.724 175.900 0.043 0.000 1.124 262 Y CA -1.004 57.133 58.100 0.062 0.000 1.243 262 Y CB -0.292 38.192 38.460 0.040 0.000 1.213 262 Y HN 0.206 nan 8.280 nan 0.000 0.523 263 N N 1.092 119.868 118.700 0.126 0.000 2.483 263 N HA 0.600 5.353 4.740 0.022 0.000 0.269 263 N C -0.513 174.941 175.510 -0.095 0.000 1.209 263 N CA 0.046 53.133 53.050 0.061 0.000 0.969 263 N CB 0.917 39.464 38.487 0.099 0.000 1.173 263 N HN 0.251 nan 8.380 nan 0.000 0.475 264 A N 0.015 122.672 122.820 -0.273 0.000 2.566 264 A HA 0.741 5.074 4.320 0.022 0.000 0.292 264 A C -1.336 175.883 177.584 -0.608 0.000 1.112 264 A CA -0.531 51.139 52.037 -0.611 0.000 0.707 264 A CB 1.538 20.335 19.000 -0.339 0.000 1.302 264 A HN 0.661 nan 8.150 nan 0.000 0.409 265 E N 0.727 120.475 120.200 -0.753 0.000 2.343 265 E HA 0.521 4.884 4.350 0.022 0.000 0.288 265 E C -2.081 174.322 176.600 -0.329 0.000 0.907 265 E CA -0.269 55.881 56.400 -0.417 0.000 0.792 265 E CB 1.249 30.786 29.700 -0.270 0.000 1.275 265 E HN 0.575 nan 8.360 nan 0.000 0.402 266 I N 5.929 126.349 120.570 -0.251 0.000 2.439 266 I HA 0.346 4.529 4.170 0.022 0.000 0.285 266 I C -0.633 175.333 176.117 -0.252 0.000 1.021 266 I CA -0.685 60.464 61.300 -0.251 0.000 1.091 266 I CB 1.211 39.087 38.000 -0.208 0.000 1.242 266 I HN 0.388 nan 8.210 nan 0.000 0.439 267 L N 5.828 126.879 121.223 -0.288 0.000 2.325 267 L HA 0.634 4.987 4.340 0.022 0.000 0.278 267 L C 0.186 176.877 176.870 -0.297 0.000 1.023 267 L CA -0.504 54.161 54.840 -0.292 0.000 0.811 267 L CB 2.089 43.990 42.059 -0.263 0.000 1.249 267 L HN 0.584 nan 8.230 nan 0.000 0.431 268 T N -1.508 112.816 114.554 -0.383 0.000 2.907 268 T HA 0.706 5.069 4.350 0.022 0.000 0.292 268 T C -1.033 173.472 174.700 -0.324 0.000 1.043 268 T CA -0.726 61.184 62.100 -0.316 0.000 1.003 268 T CB 1.731 70.271 68.868 -0.546 0.000 1.084 268 T HN 0.300 nan 8.240 nan 0.000 0.483 269 Y N -0.317 120.049 120.300 0.109 0.000 2.504 269 Y HA 0.681 5.244 4.550 0.021 0.000 0.344 269 Y C -0.220 175.822 175.900 0.237 0.000 1.023 269 Y CA -1.136 57.072 58.100 0.180 0.000 1.020 269 Y CB 2.512 41.045 38.460 0.123 0.000 1.282 269 Y HN 1.140 nan 8.280 nan 0.000 0.454 270 A N 2.462 125.489 122.820 0.344 0.000 2.353 270 A HA 0.602 4.935 4.320 0.022 0.000 0.299 270 A C -0.599 177.110 177.584 0.209 0.000 1.089 270 A CA -0.930 51.230 52.037 0.205 0.000 0.736 270 A CB 0.286 19.384 19.000 0.163 0.000 1.195 270 A HN 0.881 nan 8.150 nan 0.000 0.447 271 N N 2.652 121.416 118.700 0.107 0.000 2.705 271 N HA -0.194 4.559 4.740 0.022 0.000 0.255 271 N C 0.592 176.164 175.510 0.104 0.000 1.008 271 N CA 1.253 54.351 53.050 0.080 0.000 0.742 271 N CB -0.883 37.670 38.487 0.110 0.000 0.906 271 N HN 0.939 nan 8.380 nan 0.000 0.541 272 M N -5.068 114.599 119.600 0.111 0.000 2.931 272 M HA -0.265 4.228 4.480 0.022 0.000 0.190 272 M C 0.101 176.518 176.300 0.194 0.000 0.626 272 M CA 1.278 56.638 55.300 0.099 0.000 0.722 272 M CB -2.496 30.128 32.600 0.040 0.000 2.597 272 M HN 0.474 nan 8.290 nan 0.000 0.299 273 I N -0.880 119.836 120.570 0.243 0.000 2.441 273 I HA 0.751 4.934 4.170 0.022 0.000 0.295 273 I C -2.340 173.921 176.117 0.240 0.000 0.994 273 I CA -2.367 59.062 61.300 0.216 0.000 1.144 273 I CB 1.454 39.478 38.000 0.040 0.000 1.314 273 I HN -0.164 nan 8.210 nan 0.000 0.445 274 P HA 0.098 nan 4.420 nan 0.000 0.267 274 P C -0.425 176.773 177.300 -0.170 0.000 1.205 274 P CA 0.023 62.933 63.100 -0.316 0.000 0.765 274 P CB 0.476 32.031 31.700 -0.241 0.000 0.828 275 T N 0.612 115.068 114.554 -0.163 0.000 3.336 275 T HA 0.318 4.681 4.350 0.022 0.000 0.384 275 T C 1.164 175.826 174.700 -0.064 0.000 1.704 275 T CA -0.822 61.274 62.100 -0.007 0.000 1.334 275 T CB 0.004 69.011 68.868 0.233 0.000 1.131 275 T HN 0.243 nan 8.240 nan 0.000 0.684 276 R N 0.924 121.369 120.500 -0.091 0.000 2.170 276 R HA -0.096 4.257 4.340 0.022 0.000 0.242 276 R C 0.431 176.700 176.300 -0.052 0.000 1.145 276 R CA 1.288 57.337 56.100 -0.086 0.000 0.984 276 R CB -0.032 30.228 30.300 -0.066 0.000 0.869 276 R HN 0.499 nan 8.270 nan 0.000 0.455 277 D N -0.482 119.910 120.400 -0.013 0.000 2.395 277 D HA 0.165 4.818 4.640 0.022 0.000 0.226 277 D C 1.013 177.332 176.300 0.032 0.000 1.146 277 D CA 0.618 54.623 54.000 0.007 0.000 0.830 277 D CB 0.332 41.146 40.800 0.022 0.000 0.958 277 D HN 0.325 nan 8.370 nan 0.000 0.501 278 G N 0.493 109.305 108.800 0.021 0.000 2.583 278 G HA2 0.038 4.011 3.960 0.022 0.000 0.292 278 G HA3 0.038 4.011 3.960 0.022 0.000 0.292 278 G C 0.613 175.640 174.900 0.211 0.000 1.203 278 G CA 0.132 45.253 45.100 0.036 0.000 0.987 278 G HN 1.047 nan 8.290 nan 0.000 0.554 279 G N -3.961 104.946 108.800 0.180 0.000 2.293 279 G HA2 0.477 4.450 3.960 0.022 0.000 0.282 279 G HA3 0.477 4.450 3.960 0.022 0.000 0.282 279 G C 1.024 176.058 174.900 0.224 0.000 1.299 279 G CA 1.338 46.562 45.100 0.207 0.000 1.018 279 G HN 2.300 nan 8.290 nan 0.000 0.478 280 T N -1.726 112.915 114.554 0.145 0.000 2.803 280 T HA -0.162 4.201 4.350 0.022 0.000 0.269 280 T C 1.942 176.753 174.700 0.184 0.000 1.052 280 T CA 2.624 64.785 62.100 0.101 0.000 1.136 280 T CB -0.807 68.068 68.868 0.011 0.000 0.864 280 T HN 1.103 nan 8.240 nan 0.000 0.467 281 H N 0.277 119.354 119.070 0.011 0.000 2.357 281 H HA 0.153 4.723 4.556 0.023 0.000 0.301 281 H C 2.405 177.776 175.328 0.072 0.000 1.082 281 H CA 0.635 56.702 56.048 0.033 0.000 1.342 281 H CB -0.371 29.404 29.762 0.021 0.000 1.389 281 H HN 0.273 nan 8.280 nan 0.000 0.511 282 L N 1.753 122.951 121.223 -0.041 0.000 1.988 282 L HA -0.107 4.246 4.340 0.022 0.000 0.207 282 L C 2.312 179.231 176.870 0.082 0.000 1.071 282 L CA 2.076 56.874 54.840 -0.070 0.000 0.744 282 L CB -0.998 40.968 42.059 -0.155 0.000 0.893 282 L HN 0.294 nan 8.230 nan 0.000 0.433 283 T N 0.325 114.918 114.554 0.066 0.000 2.624 283 T HA -0.273 4.090 4.350 0.022 0.000 0.268 283 T C 1.886 176.614 174.700 0.046 0.000 1.041 283 T CA 1.871 63.998 62.100 0.045 0.000 1.159 283 T CB -0.763 68.126 68.868 0.036 0.000 0.863 283 T HN 0.550 nan 8.240 nan 0.000 0.434 284 A N 0.948 123.810 122.820 0.070 0.000 1.940 284 A HA -0.074 4.259 4.320 0.022 0.000 0.219 284 A C 2.012 179.647 177.584 0.086 0.000 1.176 284 A CA 1.674 53.746 52.037 0.058 0.000 0.631 284 A CB -0.966 18.074 19.000 0.066 0.000 0.814 284 A HN 0.511 nan 8.150 nan 0.000 0.446 285 F N 1.905 121.852 119.950 -0.005 0.000 2.046 285 F HA -0.232 4.307 4.527 0.020 0.000 0.297 285 F C 2.360 178.165 175.800 0.009 0.000 1.123 285 F CA 2.316 60.312 58.000 -0.006 0.000 1.199 285 F CB -0.397 38.567 39.000 -0.060 0.000 0.972 285 F HN 0.346 nan 8.300 nan 0.000 0.474 286 K N -0.553 119.660 120.400 -0.311 0.000 2.147 286 K HA -0.135 4.198 4.320 0.022 0.000 0.205 286 K C 2.322 178.795 176.600 -0.212 0.000 1.049 286 K CA 1.569 57.616 56.287 -0.400 0.000 0.936 286 K CB -0.831 31.573 32.500 -0.160 0.000 0.722 286 K HN 0.312 nan 8.250 nan 0.000 0.446 287 S N 0.715 116.342 115.700 -0.121 0.000 2.371 287 S HA -0.025 4.458 4.470 0.022 0.000 0.224 287 S C 2.167 176.719 174.600 -0.080 0.000 1.029 287 S CA 0.904 59.055 58.200 -0.081 0.000 0.978 287 S CB -0.303 62.860 63.200 -0.062 0.000 0.833 287 S HN 0.505 nan 8.310 nan 0.000 0.466 288 A N -0.044 122.733 122.820 -0.071 0.000 1.898 288 A HA -0.033 4.300 4.320 0.022 0.000 0.216 288 A C 2.009 179.600 177.584 0.011 0.000 1.181 288 A CA 1.584 53.625 52.037 0.006 0.000 0.620 288 A CB -1.135 17.906 19.000 0.068 0.000 0.819 288 A HN 0.736 nan 8.150 nan 0.000 0.442 289 Y N 1.166 121.282 120.300 -0.307 0.000 2.145 289 Y HA -0.192 4.373 4.550 0.024 0.000 0.286 289 Y C 2.768 178.547 175.900 -0.202 0.000 1.145 289 Y CA 2.020 59.898 58.100 -0.370 0.000 1.148 289 Y CB -0.289 37.691 38.460 -0.800 0.000 0.981 289 Y HN 0.303 nan 8.280 nan 0.000 0.507 290 S N 0.175 115.874 115.700 -0.002 0.000 2.382 290 S HA -0.204 4.279 4.470 0.022 0.000 0.228 290 S C 2.015 176.602 174.600 -0.022 0.000 1.027 290 S CA 1.494 59.697 58.200 0.005 0.000 0.991 290 S CB -0.348 62.860 63.200 0.013 0.000 0.823 290 S HN 0.440 nan 8.310 nan 0.000 0.469 291 R N 0.901 121.395 120.500 -0.010 0.000 2.075 291 R HA 0.066 4.419 4.340 0.022 0.000 0.226 291 R C 2.392 178.767 176.300 0.126 0.000 1.114 291 R CA 1.052 57.172 56.100 0.034 0.000 0.972 291 R CB -0.371 29.905 30.300 -0.039 0.000 0.869 291 R HN 0.376 nan 8.270 nan 0.000 0.437 292 A N 0.915 123.814 122.820 0.132 0.000 1.930 292 A HA -0.136 4.197 4.320 0.022 0.000 0.217 292 A C 1.957 179.483 177.584 -0.096 0.000 1.175 292 A CA 0.947 52.991 52.037 0.011 0.000 0.627 292 A CB -0.448 18.471 19.000 -0.134 0.000 0.815 292 A HN 0.346 nan 8.150 nan 0.000 0.443 293 L N 0.264 121.372 121.223 -0.191 0.000 2.027 293 L HA -0.089 4.264 4.340 0.022 0.000 0.206 293 L C 1.828 178.684 176.870 -0.025 0.000 1.074 293 L CA 2.369 57.111 54.840 -0.164 0.000 0.745 293 L CB -0.795 41.102 42.059 -0.268 0.000 0.898 293 L HN 0.402 nan 8.230 nan 0.000 0.433 294 N N -1.119 117.581 118.700 -0.001 0.000 2.244 294 N HA -0.213 4.540 4.740 0.022 0.000 0.183 294 N C 1.737 177.217 175.510 -0.050 0.000 1.016 294 N CA 1.202 54.255 53.050 0.005 0.000 0.866 294 N CB -0.116 38.397 38.487 0.042 0.000 0.980 294 N HN 0.520 nan 8.380 nan 0.000 0.430 295 Q N -0.488 119.306 119.800 -0.010 0.000 2.049 295 Q HA -0.209 4.144 4.340 0.022 0.000 0.198 295 Q C 1.894 177.856 176.000 -0.064 0.000 0.971 295 Q CA 1.089 56.883 55.803 -0.015 0.000 0.833 295 Q CB -0.218 28.555 28.738 0.059 0.000 0.896 295 Q HN 0.516 nan 8.270 nan 0.000 0.434 296 Y N 0.767 120.976 120.300 -0.150 0.000 2.081 296 Y HA -0.276 4.287 4.550 0.022 0.000 0.280 296 Y C 2.092 177.858 175.900 -0.223 0.000 1.163 296 Y CA 1.961 59.955 58.100 -0.177 0.000 1.135 296 Y CB -0.788 37.556 38.460 -0.194 0.000 0.970 296 Y HN 0.239 nan 8.280 nan 0.000 0.498 297 A N 0.590 123.163 122.820 -0.412 0.000 1.873 297 A HA -0.328 4.005 4.320 0.022 0.000 0.218 297 A C 2.337 179.605 177.584 -0.526 0.000 1.193 297 A CA 2.452 54.080 52.037 -0.682 0.000 0.629 297 A CB -1.023 17.321 19.000 -1.094 0.000 0.826 297 A HN 0.597 nan 8.150 nan 0.000 0.447 298 K N -0.814 119.380 120.400 -0.344 0.000 2.009 298 K HA -0.208 4.125 4.320 0.022 0.000 0.210 298 K C 2.233 178.691 176.600 -0.237 0.000 1.049 298 K CA 1.683 57.833 56.287 -0.228 0.000 0.929 298 K CB -0.150 32.269 32.500 -0.137 0.000 0.714 298 K HN 0.200 nan 8.250 nan 0.000 0.440 299 K N 0.418 120.664 120.400 -0.256 0.000 2.020 299 K HA -0.131 4.202 4.320 0.022 0.000 0.212 299 K C 1.788 178.215 176.600 -0.289 0.000 1.050 299 K CA 1.801 57.947 56.287 -0.234 0.000 0.929 299 K CB -0.475 31.899 32.500 -0.210 0.000 0.714 299 K HN 0.317 nan 8.250 nan 0.000 0.443 300 A N 0.007 122.535 122.820 -0.488 0.000 2.259 300 A HA 0.235 4.568 4.320 0.022 0.000 0.208 300 A C 0.664 178.062 177.584 -0.309 0.000 1.201 300 A CA 0.818 52.585 52.037 -0.450 0.000 0.824 300 A CB -0.438 18.101 19.000 -0.769 0.000 0.838 300 A HN 0.401 nan 8.150 nan 0.000 0.485 301 G N -0.587 108.050 108.800 -0.271 0.000 2.392 301 G HA2 -0.176 3.797 3.960 0.022 0.000 0.256 301 G HA3 -0.176 3.797 3.960 0.022 0.000 0.256 301 G C 0.208 175.009 174.900 -0.165 0.000 0.920 301 G CA 0.418 45.410 45.100 -0.179 0.000 1.316 301 G HN 0.644 nan 8.290 nan 0.000 0.416 302 L N 0.197 121.297 121.223 -0.206 0.000 3.227 302 L HA 0.140 4.493 4.340 0.022 0.000 0.287 302 L C 0.957 177.850 176.870 0.039 0.000 1.161 302 L CA 0.080 54.847 54.840 -0.121 0.000 1.048 302 L CB 0.032 41.934 42.059 -0.263 0.000 1.541 302 L HN 0.491 nan 8.230 nan 0.000 0.590 303 N N 1.967 120.639 118.700 -0.046 0.000 2.671 303 N HA 0.075 4.828 4.740 0.022 0.000 0.274 303 N C -0.270 175.301 175.510 0.103 0.000 1.188 303 N CA -0.021 53.110 53.050 0.135 0.000 1.065 303 N CB -0.183 38.329 38.487 0.042 0.000 1.415 303 N HN 0.163 nan 8.380 nan 0.000 0.511 304 K N 0.756 121.235 120.400 0.131 0.000 2.229 304 K HA -0.006 4.327 4.320 0.022 0.000 0.250 304 K C 0.529 177.160 176.600 0.052 0.000 1.016 304 K CA 0.247 56.575 56.287 0.069 0.000 0.866 304 K CB 0.617 33.156 32.500 0.065 0.000 1.028 304 K HN 0.523 nan 8.250 nan 0.000 0.514 305 E N 0.233 120.451 120.200 0.031 0.000 2.541 305 E HA 0.008 4.371 4.350 0.022 0.000 0.219 305 E C 0.217 176.827 176.600 0.016 0.000 0.922 305 E CA -0.056 56.357 56.400 0.022 0.000 1.095 305 E CB 0.596 30.305 29.700 0.014 0.000 1.112 305 E HN 0.270 nan 8.360 nan 0.000 0.516 306 K N 1.266 121.675 120.400 0.016 0.000 2.591 306 K HA 0.147 4.480 4.320 0.022 0.000 0.197 306 K C 0.457 177.061 176.600 0.007 0.000 1.026 306 K CA 0.134 56.427 56.287 0.010 0.000 1.127 306 K CB 0.632 33.138 32.500 0.010 0.000 0.871 306 K HN 0.124 nan 8.250 nan 0.000 0.507 307 G N 1.084 109.889 108.800 0.008 0.000 2.682 307 G HA2 0.428 4.401 3.960 0.022 0.000 0.303 307 G HA3 0.428 4.401 3.960 0.022 0.000 0.303 307 G C -2.822 172.078 174.900 -0.001 0.000 1.341 307 G CA -0.904 44.197 45.100 0.001 0.000 0.784 307 G HN -0.104 nan 8.290 nan 0.000 0.497 308 P HA 0.219 nan 4.420 nan 0.000 0.270 308 P C -0.617 176.676 177.300 -0.010 0.000 1.227 308 P CA -0.135 62.958 63.100 -0.011 0.000 0.788 308 P CB 0.525 32.214 31.700 -0.019 0.000 0.926 309 Q N 1.753 121.551 119.800 -0.005 0.000 2.340 309 Q HA 0.307 4.660 4.340 0.022 0.000 0.259 309 Q C -2.342 173.656 176.000 -0.004 0.000 0.964 309 Q CA -2.078 53.728 55.803 0.006 0.000 0.900 309 Q CB 0.548 29.295 28.738 0.014 0.000 1.228 309 Q HN 0.244 nan 8.270 nan 0.000 0.449 310 P HA 0.010 nan 4.420 nan 0.000 0.263 310 P C -0.905 176.404 177.300 0.014 0.000 1.195 310 P CA 0.304 63.390 63.100 -0.023 0.000 0.762 310 P CB 0.815 32.475 31.700 -0.066 0.000 0.799 311 T N -0.422 114.136 114.554 0.008 0.000 2.773 311 T HA 0.692 5.055 4.350 0.022 0.000 0.278 311 T C 0.459 175.168 174.700 0.015 0.000 1.011 311 T CA -0.863 61.245 62.100 0.013 0.000 1.014 311 T CB 0.822 69.693 68.868 0.004 0.000 1.293 311 T HN 0.286 nan 8.240 nan 0.000 0.554 312 G N -0.423 108.382 108.800 0.008 0.000 2.630 312 G HA2 0.385 4.358 3.960 0.022 0.000 0.236 312 G HA3 0.385 4.358 3.960 0.022 0.000 0.236 312 G C 0.098 174.998 174.900 -0.001 0.000 1.248 312 G CA 0.242 45.344 45.100 0.003 0.000 0.844 312 G HN 0.926 nan 8.290 nan 0.000 0.588 313 D N 0.188 120.584 120.400 -0.007 0.000 2.837 313 D HA -0.161 4.492 4.640 0.022 0.000 0.195 313 D C 0.813 177.115 176.300 0.003 0.000 1.033 313 D CA 2.020 56.014 54.000 -0.010 0.000 1.021 313 D CB -0.745 40.047 40.800 -0.012 0.000 1.101 313 D HN 0.574 nan 8.370 nan 0.000 0.431 314 D N -0.703 119.706 120.400 0.014 0.000 2.615 314 D HA 0.066 4.719 4.640 0.022 0.000 0.259 314 D C 1.896 178.224 176.300 0.047 0.000 0.999 314 D CA 0.347 54.358 54.000 0.019 0.000 0.938 314 D CB 0.103 40.905 40.800 0.003 0.000 1.121 314 D HN 0.195 nan 8.370 nan 0.000 0.487 315 L N 0.234 121.496 121.223 0.065 0.000 2.610 315 L HA 0.193 4.546 4.340 0.022 0.000 0.232 315 L C 0.941 177.886 176.870 0.126 0.000 1.149 315 L CA 0.699 55.621 54.840 0.137 0.000 0.872 315 L CB -1.266 40.909 42.059 0.194 0.000 0.992 315 L HN 0.047 nan 8.230 nan 0.000 0.447 316 L N -2.992 118.253 121.223 0.037 0.000 2.965 316 L HA 0.506 4.859 4.340 0.022 0.000 0.254 316 L C 0.362 177.213 176.870 -0.032 0.000 1.220 316 L CA -0.029 54.788 54.840 -0.038 0.000 1.023 316 L CB -0.678 41.333 42.059 -0.080 0.000 1.355 316 L HN 0.148 nan 8.230 nan 0.000 0.545 317 E N 0.896 121.120 120.200 0.041 0.000 2.200 317 E HA 0.487 4.850 4.350 0.022 0.000 0.283 317 E C 0.956 177.620 176.600 0.106 0.000 1.015 317 E CA 0.124 56.561 56.400 0.062 0.000 0.819 317 E CB 0.741 30.503 29.700 0.104 0.000 1.081 317 E HN 0.485 nan 8.360 nan 0.000 0.397 318 G N 3.732 112.573 108.800 0.068 0.000 2.153 318 G HA2 -0.271 3.702 3.960 0.022 0.000 0.252 318 G HA3 -0.271 3.702 3.960 0.022 0.000 0.252 318 G C -0.322 174.661 174.900 0.138 0.000 0.994 318 G CA 0.465 45.661 45.100 0.160 0.000 0.698 318 G HN 0.423 nan 8.290 nan 0.000 0.521 319 L N 0.611 121.778 121.223 -0.094 0.000 2.287 319 L HA 0.812 5.165 4.340 0.022 0.000 0.287 319 L C -0.914 175.786 176.870 -0.284 0.000 1.022 319 L CA -1.976 52.703 54.840 -0.268 0.000 0.814 319 L CB 0.684 42.558 42.059 -0.309 0.000 1.217 319 L HN 0.096 nan 8.230 nan 0.000 0.420 320 Y N 4.650 124.841 120.300 -0.182 0.000 2.328 320 Y HA 0.816 5.373 4.550 0.012 0.000 0.336 320 Y C 0.236 176.076 175.900 -0.099 0.000 0.960 320 Y CA -0.312 57.706 58.100 -0.136 0.000 1.134 320 Y CB 1.777 40.161 38.460 -0.126 0.000 1.166 320 Y HN 0.812 nan 8.280 nan 0.000 0.464 321 A N 2.006 124.785 122.820 -0.069 0.000 2.594 321 A HA 0.922 5.255 4.320 0.022 0.000 0.291 321 A C -1.905 175.515 177.584 -0.272 0.000 1.105 321 A CA -0.785 51.184 52.037 -0.112 0.000 0.694 321 A CB 1.481 20.381 19.000 -0.167 0.000 1.291 321 A HN 0.398 nan 8.150 nan 0.000 0.410 322 V N 0.898 120.649 119.914 -0.272 0.000 2.569 322 V HA 0.486 4.619 4.120 0.022 0.000 0.301 322 V C -0.838 175.115 176.094 -0.235 0.000 1.044 322 V CA -0.527 61.601 62.300 -0.287 0.000 0.874 322 V CB 1.636 33.262 31.823 -0.328 0.000 1.002 322 V HN 0.711 nan 8.190 nan 0.000 0.424 323 V N 3.735 123.494 119.914 -0.259 0.000 2.334 323 V HA 0.586 4.719 4.120 0.022 0.000 0.281 323 V C 0.150 176.251 176.094 0.012 0.000 1.016 323 V CA -0.137 62.033 62.300 -0.215 0.000 0.832 323 V CB 1.648 33.238 31.823 -0.389 0.000 0.999 323 V HN 0.865 nan 8.190 nan 0.000 0.439 324 S N 5.024 120.773 115.700 0.081 0.000 2.519 324 S HA 0.804 5.287 4.470 0.022 0.000 0.309 324 S C -0.737 173.933 174.600 0.116 0.000 1.100 324 S CA -0.519 57.778 58.200 0.160 0.000 1.059 324 S CB 1.458 64.732 63.200 0.123 0.000 1.008 324 S HN 0.889 nan 8.310 nan 0.000 0.478 325 V N 2.338 122.334 119.914 0.136 0.000 2.864 325 V HA 0.770 4.903 4.120 0.022 0.000 0.314 325 V C -1.012 175.044 176.094 -0.062 0.000 1.073 325 V CA -0.951 61.370 62.300 0.035 0.000 0.956 325 V CB 1.729 33.581 31.823 0.048 0.000 1.023 325 V HN 0.839 nan 8.190 nan 0.000 0.435 326 K N 4.037 124.307 120.400 -0.216 0.000 2.443 326 K HA 0.858 5.191 4.320 0.022 0.000 0.252 326 K C -1.266 175.084 176.600 -0.418 0.000 0.933 326 K CA -0.622 55.388 56.287 -0.462 0.000 0.792 326 K CB 2.298 34.215 32.500 -0.972 0.000 1.185 326 K HN 0.947 nan 8.250 nan 0.000 0.425 327 L N -0.395 120.743 121.223 -0.143 0.000 2.622 327 L HA 0.712 5.066 4.340 0.022 0.000 0.258 327 L C -3.041 173.938 176.870 0.181 0.000 0.996 327 L CA -2.087 52.822 54.840 0.115 0.000 0.858 327 L CB 2.326 44.397 42.059 0.021 0.000 1.449 327 L HN 0.366 nan 8.230 nan 0.000 0.411 328 P HA 0.229 nan 4.420 nan 0.000 0.279 328 P C -0.904 176.416 177.300 0.034 0.000 1.252 328 P CA -0.034 63.130 63.100 0.107 0.000 0.811 328 P CB 0.749 32.491 31.700 0.069 0.000 1.035 329 N N -1.321 117.387 118.700 0.015 0.000 2.688 329 N HA -0.102 4.651 4.740 0.022 0.000 0.258 329 N C -1.972 173.498 175.510 -0.067 0.000 1.016 329 N CA 0.407 53.446 53.050 -0.018 0.000 0.747 329 N CB -1.556 36.917 38.487 -0.022 0.000 0.895 329 N HN 0.469 nan 8.380 nan 0.000 0.543 330 P HA 0.034 nan 4.420 nan 0.000 0.271 330 P C -0.353 176.743 177.300 -0.340 0.000 1.218 330 P CA 0.393 63.331 63.100 -0.271 0.000 0.780 330 P CB 0.856 32.411 31.700 -0.241 0.000 0.901 331 Q N 2.080 121.572 119.800 -0.514 0.000 2.325 331 Q HA 0.473 4.826 4.340 0.022 0.000 0.270 331 Q C -0.781 174.892 176.000 -0.545 0.000 1.020 331 Q CA -0.357 55.234 55.803 -0.354 0.000 0.785 331 Q CB 1.497 30.113 28.738 -0.202 0.000 1.259 331 Q HN 0.411 nan 8.270 nan 0.000 0.452 332 F N -0.003 119.926 119.950 -0.034 0.000 2.618 332 F HA 0.284 4.824 4.527 0.022 0.000 0.332 332 F C 1.059 176.845 175.800 -0.024 0.000 1.061 332 F CA -0.921 57.060 58.000 -0.031 0.000 0.974 332 F CB 1.174 40.156 39.000 -0.031 0.000 1.310 332 F HN 0.343 nan 8.300 nan 0.000 0.491 333 E N 1.640 121.957 120.200 0.196 0.000 2.515 333 E HA 0.247 4.610 4.350 0.022 0.000 0.315 333 E C 0.944 177.591 176.600 0.079 0.000 1.523 333 E CA 0.271 56.729 56.400 0.097 0.000 1.704 333 E CB -0.497 29.244 29.700 0.070 0.000 1.395 333 E HN 0.849 nan 8.360 nan 0.000 0.490 334 G N 2.958 111.811 108.800 0.089 0.000 2.651 334 G HA2 -0.480 3.493 3.960 0.022 0.000 0.315 334 G HA3 -0.480 3.493 3.960 0.022 0.000 0.315 334 G C 0.411 175.325 174.900 0.023 0.000 1.258 334 G CA 0.938 46.068 45.100 0.049 0.000 1.002 334 G HN 0.677 nan 8.290 nan 0.000 0.551 335 Q N -3.435 116.365 119.800 0.000 0.000 1.202 335 Q HA -0.287 4.066 4.340 0.022 0.000 0.374 335 Q C 0.839 176.810 176.000 -0.048 0.000 1.006 335 Q CA 2.207 57.998 55.803 -0.019 0.000 0.589 335 Q CB -2.211 26.520 28.738 -0.012 0.000 4.807 335 Q HN 1.606 nan 8.270 nan 0.000 0.528 336 T N 2.077 116.595 114.554 -0.062 0.000 4.118 336 T HA 0.026 4.389 4.350 0.022 0.000 0.256 336 T C 0.181 174.796 174.700 -0.143 0.000 1.009 336 T CA 0.761 62.805 62.100 -0.094 0.000 0.971 336 T CB -0.471 68.359 68.868 -0.064 0.000 1.185 336 T HN 0.443 nan 8.240 nan 0.000 0.649 337 K N -0.116 120.170 120.400 -0.190 0.000 1.888 337 K HA -0.253 4.080 4.320 0.022 0.000 0.330 337 K C 1.306 177.850 176.600 -0.094 0.000 1.719 337 K CA 1.427 57.515 56.287 -0.333 0.000 0.669 337 K CB -1.779 30.291 32.500 -0.715 0.000 0.941 337 K HN 0.704 nan 8.250 nan 0.000 0.795 338 G N -0.038 108.733 108.800 -0.049 0.000 3.465 338 G HA2 -0.149 3.824 3.960 0.022 0.000 0.196 338 G HA3 -0.149 3.824 3.960 0.022 0.000 0.196 338 G C -0.402 174.555 174.900 0.095 0.000 1.170 338 G CA 0.534 45.632 45.100 -0.004 0.000 0.887 338 G HN 0.529 nan 8.290 nan 0.000 0.444 339 K N 0.619 121.127 120.400 0.180 0.000 2.426 339 K HA 0.695 5.028 4.320 0.022 0.000 0.254 339 K C -1.143 175.617 176.600 0.267 0.000 0.936 339 K CA -0.893 55.516 56.287 0.203 0.000 0.801 339 K CB 1.952 34.520 32.500 0.113 0.000 1.139 339 K HN 0.193 nan 8.250 nan 0.000 0.424 340 L N 5.319 126.637 121.223 0.158 0.000 2.319 340 L HA 0.190 4.543 4.340 0.022 0.000 0.280 340 L C -0.282 176.502 176.870 -0.143 0.000 1.099 340 L CA 0.129 54.871 54.840 -0.163 0.000 0.828 340 L CB 0.867 42.667 42.059 -0.432 0.000 1.150 340 L HN 0.771 nan 8.230 nan 0.000 0.442 341 L N 3.192 124.286 121.223 -0.215 0.000 2.664 341 L HA 0.300 4.653 4.340 0.022 0.000 0.233 341 L C 0.248 177.042 176.870 -0.127 0.000 1.113 341 L CA 0.070 54.836 54.840 -0.124 0.000 0.896 341 L CB -0.991 41.016 42.059 -0.088 0.000 1.163 341 L HN 0.596 nan 8.230 nan 0.000 0.497 342 N N 2.279 120.869 118.700 -0.184 0.000 2.434 342 N HA 0.020 4.773 4.740 0.022 0.000 0.268 342 N C -1.561 173.900 175.510 -0.082 0.000 1.256 342 N CA -0.566 52.404 53.050 -0.133 0.000 0.914 342 N CB 0.296 38.689 38.487 -0.157 0.000 1.088 342 N HN 0.079 nan 8.380 nan 0.000 0.478 343 P HA -0.134 nan 4.420 nan 0.000 0.222 343 P C 0.196 177.484 177.300 -0.019 0.000 1.147 343 P CA 1.143 64.226 63.100 -0.029 0.000 0.790 343 P CB 0.413 32.101 31.700 -0.021 0.000 0.780 344 E N 0.804 120.995 120.200 -0.014 0.000 2.150 344 E HA -0.077 4.286 4.350 0.022 0.000 0.193 344 E C 2.278 178.882 176.600 0.008 0.000 0.985 344 E CA 1.339 57.748 56.400 0.016 0.000 0.814 344 E CB -1.200 28.519 29.700 0.032 0.000 0.752 344 E HN 0.229 nan 8.360 nan 0.000 0.466 345 A N 1.091 123.898 122.820 -0.022 0.000 1.898 345 A HA -0.021 4.312 4.320 0.022 0.000 0.216 345 A C 2.463 180.051 177.584 0.007 0.000 1.181 345 A CA 1.635 53.661 52.037 -0.018 0.000 0.620 345 A CB -1.285 17.666 19.000 -0.082 0.000 0.819 345 A HN 0.352 nan 8.150 nan 0.000 0.442 346 G N -0.274 108.527 108.800 0.001 0.000 2.446 346 G HA2 -0.248 3.725 3.960 0.022 0.000 0.217 346 G HA3 -0.248 3.725 3.960 0.022 0.000 0.217 346 G C 1.785 176.668 174.900 -0.029 0.000 1.168 346 G CA 2.213 47.319 45.100 0.011 0.000 0.771 346 G HN 0.707 nan 8.290 nan 0.000 0.551 347 T N -0.697 113.820 114.554 -0.062 0.000 2.867 347 T HA 0.219 4.582 4.350 0.022 0.000 0.268 347 T C 2.508 177.017 174.700 -0.318 0.000 1.057 347 T CA 1.700 63.711 62.100 -0.148 0.000 1.136 347 T CB -0.270 68.536 68.868 -0.104 0.000 0.874 347 T HN 0.347 nan 8.240 nan 0.000 0.466 348 A N 1.313 124.009 122.820 -0.206 0.000 1.841 348 A HA 0.118 4.451 4.320 0.022 0.000 0.214 348 A C 2.646 180.188 177.584 -0.071 0.000 1.195 348 A CA 1.502 53.433 52.037 -0.176 0.000 0.611 348 A CB -1.119 17.899 19.000 0.031 0.000 0.835 348 A HN 0.382 nan 8.150 nan 0.000 0.443 349 V N 0.142 120.064 119.914 0.012 0.000 2.343 349 V HA -0.188 3.945 4.120 0.022 0.000 0.247 349 V C 2.780 178.920 176.094 0.076 0.000 1.051 349 V CA 1.971 64.320 62.300 0.083 0.000 1.036 349 V CB -1.489 30.417 31.823 0.138 0.000 0.654 349 V HN 0.637 nan 8.190 nan 0.000 0.451 350 G N -0.964 107.846 108.800 0.017 0.000 2.484 350 G HA2 -0.369 3.604 3.960 0.022 0.000 0.215 350 G HA3 -0.369 3.604 3.960 0.022 0.000 0.215 350 G C 1.466 176.387 174.900 0.034 0.000 1.219 350 G CA 1.190 46.297 45.100 0.011 0.000 0.791 350 G HN 0.481 nan 8.290 nan 0.000 0.550 351 Q N 0.118 119.886 119.800 -0.052 0.000 1.985 351 Q HA -0.139 4.214 4.340 0.022 0.000 0.207 351 Q C 2.707 178.766 176.000 0.098 0.000 0.996 351 Q CA 2.395 58.200 55.803 0.002 0.000 0.851 351 Q CB -0.780 27.857 28.738 -0.168 0.000 0.921 351 Q HN 0.255 nan 8.270 nan 0.000 0.418 352 V N -0.531 119.430 119.914 0.077 0.000 2.287 352 V HA -0.260 3.873 4.120 0.022 0.000 0.248 352 V C 2.293 178.464 176.094 0.129 0.000 1.053 352 V CA 1.733 64.103 62.300 0.116 0.000 1.027 352 V CB -0.680 31.215 31.823 0.120 0.000 0.646 352 V HN 0.283 nan 8.190 nan 0.000 0.447 353 V N -1.053 118.952 119.914 0.151 0.000 2.255 353 V HA -0.256 3.877 4.120 0.022 0.000 0.243 353 V C 2.192 178.371 176.094 0.143 0.000 1.038 353 V CA 2.314 64.721 62.300 0.179 0.000 1.008 353 V CB -0.845 31.122 31.823 0.241 0.000 0.645 353 V HN 0.597 nan 8.190 nan 0.000 0.449 354 Y N 1.590 121.901 120.300 0.019 0.000 2.002 354 Y HA -0.356 4.207 4.550 0.021 0.000 0.268 354 Y C 2.510 178.401 175.900 -0.015 0.000 1.177 354 Y CA 2.407 60.495 58.100 -0.019 0.000 1.111 354 Y CB -0.573 37.873 38.460 -0.024 0.000 0.952 354 Y HN 0.393 nan 8.280 nan 0.000 0.491 355 E N -0.574 119.561 120.200 -0.108 0.000 2.023 355 E HA -0.260 4.103 4.350 0.022 0.000 0.196 355 E C 2.407 178.917 176.600 -0.151 0.000 1.003 355 E CA 1.283 57.565 56.400 -0.196 0.000 0.809 355 E CB -0.287 29.409 29.700 -0.007 0.000 0.755 355 E HN 0.149 nan 8.360 nan 0.000 0.449 356 R N 0.994 121.468 120.500 -0.043 0.000 2.091 356 R HA -0.107 4.246 4.340 0.022 0.000 0.238 356 R C 2.307 178.568 176.300 -0.065 0.000 1.136 356 R CA 1.122 57.209 56.100 -0.020 0.000 0.959 356 R CB -0.931 29.401 30.300 0.053 0.000 0.856 356 R HN 0.280 nan 8.270 nan 0.000 0.437 357 L N 0.200 121.380 121.223 -0.071 0.000 2.042 357 L HA -0.213 4.140 4.340 0.022 0.000 0.210 357 L C 2.182 178.910 176.870 -0.238 0.000 1.076 357 L CA 0.934 55.699 54.840 -0.126 0.000 0.749 357 L CB -0.293 41.688 42.059 -0.132 0.000 0.893 357 L HN 0.199 nan 8.230 nan 0.000 0.432 358 L N -0.076 120.976 121.223 -0.285 0.000 2.042 358 L HA -0.264 4.089 4.340 0.022 0.000 0.210 358 L C 2.449 179.192 176.870 -0.212 0.000 1.076 358 L CA 1.907 56.576 54.840 -0.285 0.000 0.749 358 L CB -1.042 40.797 42.059 -0.367 0.000 0.893 358 L HN 0.406 nan 8.230 nan 0.000 0.432 359 E N -0.856 119.240 120.200 -0.174 0.000 2.152 359 E HA -0.152 4.211 4.350 0.022 0.000 0.192 359 E C 2.190 178.692 176.600 -0.164 0.000 0.983 359 E CA 0.374 56.696 56.400 -0.130 0.000 0.818 359 E CB 0.189 29.839 29.700 -0.083 0.000 0.758 359 E HN 0.340 nan 8.360 nan 0.000 0.467 360 I N 1.170 121.608 120.570 -0.220 0.000 2.142 360 I HA -0.251 3.932 4.170 0.022 0.000 0.240 360 I C 2.297 178.172 176.117 -0.403 0.000 1.078 360 I CA 1.074 62.174 61.300 -0.332 0.000 1.343 360 I CB -0.944 36.771 38.000 -0.476 0.000 1.046 360 I HN 0.188 nan 8.210 nan 0.000 0.405 361 L N 0.826 121.761 121.223 -0.480 0.000 2.012 361 L HA -0.200 4.153 4.340 0.022 0.000 0.210 361 L C 2.544 179.106 176.870 -0.514 0.000 1.073 361 L CA 1.820 56.227 54.840 -0.721 0.000 0.748 361 L CB -1.530 39.792 42.059 -1.227 0.000 0.891 361 L HN 0.372 nan 8.230 nan 0.000 0.431 362 E N -0.307 119.729 120.200 -0.274 0.000 2.204 362 E HA -0.214 4.149 4.350 0.022 0.000 0.195 362 E C 1.753 178.316 176.600 -0.061 0.000 0.990 362 E CA 0.985 57.347 56.400 -0.062 0.000 0.821 362 E CB -0.020 29.668 29.700 -0.021 0.000 0.750 362 E HN 0.605 nan 8.360 nan 0.000 0.477 363 E N 0.172 120.312 120.200 -0.100 0.000 2.442 363 E HA 0.057 4.420 4.350 0.022 0.000 0.195 363 E C 0.170 176.743 176.600 -0.044 0.000 1.030 363 E CA 0.100 56.468 56.400 -0.054 0.000 0.869 363 E CB 0.368 30.043 29.700 -0.041 0.000 0.857 363 E HN 0.106 nan 8.360 nan 0.000 0.505 364 N N 0.966 119.609 118.700 -0.096 0.000 2.703 364 N HA 0.077 4.830 4.740 0.022 0.000 0.283 364 N C -2.240 173.209 175.510 -0.101 0.000 1.851 364 N CA -0.753 52.257 53.050 -0.066 0.000 0.826 364 N CB 1.299 39.773 38.487 -0.023 0.000 1.239 364 N HN 0.044 nan 8.380 nan 0.000 0.495 365 P HA -0.191 nan 4.420 nan 0.000 0.219 365 P C 1.439 178.760 177.300 0.034 0.000 1.146 365 P CA 0.911 64.031 63.100 0.034 0.000 0.808 365 P CB 0.825 32.576 31.700 0.085 0.000 0.779 366 R N 0.235 120.741 120.500 0.010 0.000 2.088 366 R HA -0.094 4.259 4.340 0.022 0.000 0.232 366 R C 2.582 178.883 176.300 0.002 0.000 1.136 366 R CA 1.690 57.799 56.100 0.016 0.000 0.926 366 R CB -0.786 29.520 30.300 0.012 0.000 0.837 366 R HN 0.106 nan 8.270 nan 0.000 0.429 367 I N 0.835 121.376 120.570 -0.047 0.000 2.226 367 I HA -0.262 3.921 4.170 0.022 0.000 0.245 367 I C 2.638 178.698 176.117 -0.096 0.000 1.100 367 I CA 1.128 62.365 61.300 -0.104 0.000 1.374 367 I CB -0.551 37.298 38.000 -0.251 0.000 1.057 367 I HN 0.362 nan 8.210 nan 0.000 0.413 368 A N 2.329 125.068 122.820 -0.136 0.000 1.870 368 A HA -0.324 4.009 4.320 0.022 0.000 0.219 368 A C 2.323 179.932 177.584 0.042 0.000 1.224 368 A CA 2.844 54.767 52.037 -0.191 0.000 0.650 368 A CB -0.841 17.898 19.000 -0.435 0.000 0.836 368 A HN 0.591 nan 8.150 nan 0.000 0.454 369 K N -0.604 119.884 120.400 0.146 0.000 2.288 369 K HA 0.265 4.598 4.320 0.022 0.000 0.201 369 K C 1.869 178.562 176.600 0.156 0.000 1.048 369 K CA 1.195 57.601 56.287 0.198 0.000 0.956 369 K CB -0.343 32.253 32.500 0.161 0.000 0.746 369 K HN 0.306 nan 8.250 nan 0.000 0.461 370 A N 1.452 124.328 122.820 0.093 0.000 1.930 370 A HA -0.042 4.291 4.320 0.022 0.000 0.217 370 A C 2.273 179.906 177.584 0.082 0.000 1.175 370 A CA 1.354 53.442 52.037 0.084 0.000 0.627 370 A CB -0.531 18.512 19.000 0.072 0.000 0.815 370 A HN 0.152 nan 8.150 nan 0.000 0.443 371 V N -1.693 118.248 119.914 0.045 0.000 2.379 371 V HA -0.219 3.914 4.120 0.022 0.000 0.245 371 V C 2.304 178.466 176.094 0.114 0.000 1.044 371 V CA 1.884 64.182 62.300 -0.003 0.000 1.036 371 V CB -0.982 30.762 31.823 -0.133 0.000 0.664 371 V HN 0.676 nan 8.190 nan 0.000 0.453 372 Y N 1.325 121.645 120.300 0.033 0.000 2.145 372 Y HA -0.227 4.337 4.550 0.023 0.000 0.286 372 Y C 2.568 178.503 175.900 0.058 0.000 1.145 372 Y CA 2.045 60.178 58.100 0.054 0.000 1.148 372 Y CB -0.250 38.250 38.460 0.066 0.000 0.981 372 Y HN 0.334 nan 8.280 nan 0.000 0.507 373 E N -0.074 120.173 120.200 0.078 0.000 2.118 373 E HA -0.271 4.092 4.350 0.022 0.000 0.195 373 E C 2.170 178.756 176.600 -0.023 0.000 0.992 373 E CA 1.383 57.781 56.400 -0.002 0.000 0.804 373 E CB -0.167 29.575 29.700 0.069 0.000 0.741 373 E HN 0.390 nan 8.360 nan 0.000 0.458 374 K N 0.476 120.895 120.400 0.031 0.000 2.147 374 K HA -0.118 4.215 4.320 0.022 0.000 0.205 374 K C 1.970 178.590 176.600 0.034 0.000 1.049 374 K CA 1.071 57.398 56.287 0.067 0.000 0.936 374 K CB -0.019 32.558 32.500 0.127 0.000 0.722 374 K HN 0.074 nan 8.250 nan 0.000 0.446 375 A N 0.888 123.690 122.820 -0.030 0.000 1.968 375 A HA -0.023 4.310 4.320 0.022 0.000 0.217 375 A C 1.979 179.479 177.584 -0.140 0.000 1.169 375 A CA 0.786 52.783 52.037 -0.066 0.000 0.638 375 A CB -0.330 18.609 19.000 -0.102 0.000 0.812 375 A HN 0.273 nan 8.150 nan 0.000 0.446 376 L N -0.962 120.129 121.223 -0.220 0.000 2.056 376 L HA -0.160 4.193 4.340 0.022 0.000 0.207 376 L C 2.813 179.635 176.870 -0.079 0.000 1.078 376 L CA 1.335 56.063 54.840 -0.187 0.000 0.749 376 L CB -0.501 41.435 42.059 -0.205 0.000 0.901 376 L HN 0.343 nan 8.230 nan 0.000 0.433 377 R N 0.293 120.769 120.500 -0.040 0.000 2.081 377 R HA -0.121 4.232 4.340 0.022 0.000 0.235 377 R C 2.446 178.743 176.300 -0.005 0.000 1.131 377 R CA 1.343 57.440 56.100 -0.005 0.000 0.960 377 R CB -0.618 29.702 30.300 0.035 0.000 0.856 377 R HN 0.325 nan 8.270 nan 0.000 0.436 378 A N 1.451 124.275 122.820 0.006 0.000 1.933 378 A HA -0.092 4.241 4.320 0.022 0.000 0.218 378 A C 2.391 179.967 177.584 -0.014 0.000 1.175 378 A CA 1.608 53.651 52.037 0.009 0.000 0.628 378 A CB -0.616 18.406 19.000 0.035 0.000 0.814 378 A HN 0.403 nan 8.150 nan 0.000 0.444 379 A N -0.869 121.933 122.820 -0.029 0.000 1.858 379 A HA -0.213 4.120 4.320 0.022 0.000 0.216 379 A C 2.176 179.743 177.584 -0.028 0.000 1.190 379 A CA 1.650 53.667 52.037 -0.033 0.000 0.617 379 A CB -0.618 18.353 19.000 -0.049 0.000 0.827 379 A HN 0.603 nan 8.150 nan 0.000 0.443 380 Q N -0.907 118.876 119.800 -0.030 0.000 2.050 380 Q HA -0.137 4.216 4.340 0.022 0.000 0.202 380 Q C 2.478 178.461 176.000 -0.028 0.000 0.980 380 Q CA 1.349 57.137 55.803 -0.025 0.000 0.840 380 Q CB -0.372 28.353 28.738 -0.022 0.000 0.898 380 Q HN 0.674 nan 8.270 nan 0.000 0.424 381 A N 1.348 124.148 122.820 -0.034 0.000 1.917 381 A HA -0.261 4.072 4.320 0.022 0.000 0.219 381 A C 2.024 179.581 177.584 -0.044 0.000 1.182 381 A CA 1.773 53.781 52.037 -0.048 0.000 0.633 381 A CB -0.610 18.349 19.000 -0.068 0.000 0.819 381 A HN 0.290 nan 8.150 nan 0.000 0.448 382 R N -0.618 119.862 120.500 -0.034 0.000 2.081 382 R HA -0.183 4.170 4.340 0.022 0.000 0.235 382 R C 2.020 178.305 176.300 -0.025 0.000 1.131 382 R CA 1.870 57.954 56.100 -0.028 0.000 0.960 382 R CB -0.213 30.075 30.300 -0.020 0.000 0.856 382 R HN 0.449 nan 8.270 nan 0.000 0.436 383 E N 0.004 120.190 120.200 -0.023 0.000 2.285 383 E HA 0.011 4.374 4.350 0.022 0.000 0.194 383 E C 1.433 178.021 176.600 -0.020 0.000 0.997 383 E CA 1.048 57.436 56.400 -0.019 0.000 0.845 383 E CB 0.119 29.809 29.700 -0.016 0.000 0.782 383 E HN 0.460 nan 8.360 nan 0.000 0.491 384 A N 0.429 123.234 122.820 -0.024 0.000 1.929 384 A HA 0.098 4.431 4.320 0.022 0.000 0.216 384 A C 2.348 179.917 177.584 -0.026 0.000 1.176 384 A CA 1.457 53.479 52.037 -0.025 0.000 0.628 384 A CB -0.664 18.318 19.000 -0.030 0.000 0.816 384 A HN 0.324 nan 8.150 nan 0.000 0.444 385 A N -0.623 122.179 122.820 -0.030 0.000 1.968 385 A HA -0.079 4.254 4.320 0.022 0.000 0.217 385 A C 2.239 179.810 177.584 -0.021 0.000 1.169 385 A CA 1.461 53.481 52.037 -0.028 0.000 0.638 385 A CB -0.438 18.542 19.000 -0.033 0.000 0.812 385 A HN 0.343 nan 8.150 nan 0.000 0.446 386 R N 0.556 121.045 120.500 -0.019 0.000 2.070 386 R HA -0.099 4.254 4.340 0.022 0.000 0.232 386 R C 1.935 178.227 176.300 -0.014 0.000 1.138 386 R CA 2.053 58.144 56.100 -0.015 0.000 0.936 386 R CB -0.703 29.588 30.300 -0.014 0.000 0.839 386 R HN 0.573 nan 8.270 nan 0.000 0.429 387 K N -0.133 120.259 120.400 -0.014 0.000 2.059 387 K HA -0.173 4.160 4.320 0.022 0.000 0.212 387 K C 2.075 178.668 176.600 -0.012 0.000 1.050 387 K CA 1.935 58.215 56.287 -0.012 0.000 0.927 387 K CB -0.278 32.215 32.500 -0.012 0.000 0.714 387 K HN 0.266 nan 8.250 nan 0.000 0.447 388 A N 1.486 124.297 122.820 -0.014 0.000 1.883 388 A HA -0.220 4.113 4.320 0.022 0.000 0.217 388 A C 2.075 179.652 177.584 -0.012 0.000 1.186 388 A CA 1.627 53.656 52.037 -0.014 0.000 0.624 388 A CB -0.463 18.527 19.000 -0.017 0.000 0.822 388 A HN 0.257 nan 8.150 nan 0.000 0.444 389 R N -0.176 120.317 120.500 -0.013 0.000 2.075 389 R HA -0.129 4.224 4.340 0.022 0.000 0.232 389 R C 2.204 178.499 176.300 -0.009 0.000 1.126 389 R CA 1.431 57.525 56.100 -0.011 0.000 0.963 389 R CB -0.403 29.890 30.300 -0.012 0.000 0.858 389 R HN 0.912 nan 8.270 nan 0.000 0.435 390 E N 1.038 121.232 120.200 -0.009 0.000 2.338 390 E HA -0.186 4.177 4.350 0.022 0.000 0.197 390 E C 1.903 178.498 176.600 -0.007 0.000 1.007 390 E CA 0.835 57.230 56.400 -0.008 0.000 0.849 390 E CB -0.234 29.462 29.700 -0.008 0.000 0.774 390 E HN 0.348 nan 8.360 nan 0.000 0.506 391 L N 0.954 122.172 121.223 -0.007 0.000 2.341 391 L HA 0.055 4.409 4.340 0.022 0.000 0.214 391 L C 0.117 176.983 176.870 -0.006 0.000 1.115 391 L CA 0.078 54.914 54.840 -0.007 0.000 0.820 391 L CB 0.285 42.340 42.059 -0.007 0.000 0.944 391 L HN 0.023 nan 8.230 nan 0.000 0.452 392 V N 0.000 119.910 119.914 -0.007 0.000 2.409 392 V HA 0.000 4.133 4.120 0.022 0.000 0.244 392 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 392 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 392 V HN 0.000 nan 8.190 nan 0.000 0.556