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 1k54_1_A DATA FIRST_RESID 22 DATA SEQUENCE ITENTSWNKE FSAEAVNGVF VLcKSSSKSc ATNDLARASK EYLPASTFXI DATA SEQUENCE PNAIIGLETG VIKNEHQVFK WDGKPRAMKQ WERDLTLRGA IQVSAVPVFQ DATA SEQUENCE QIAREVGEVR MQKYLKKFSY GNQNISGGID KFWLEGQLRI SAVNQVEFLE DATA SEQUENCE SLYLNKLSAS KENQLIVKEA LVTEAAPEYL VHSKTGFSGV GTESNPGVAW DATA SEQUENCE WVGWVEKETE VYFFAFNMDI DNESKLPLRK SIPTKIMESE GIIG 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 176.110 176.117 -0.012 0.000 1.063 22 I CA 0.000 61.302 61.300 0.003 0.000 1.566 22 I CB 0.000 38.009 38.000 0.014 0.000 1.214 23 T N 1.992 116.530 114.554 -0.026 0.000 2.855 23 T HA 0.141 4.491 4.350 -0.000 0.000 0.322 23 T C 0.036 174.688 174.700 -0.080 0.000 1.088 23 T CA 0.036 62.105 62.100 -0.051 0.000 1.104 23 T CB 1.363 70.193 68.868 -0.063 0.000 0.996 23 T HN 0.689 nan 8.240 nan 0.000 0.549 24 E N 1.162 121.306 120.200 -0.094 0.000 2.166 24 E HA 0.204 4.554 4.350 -0.000 0.000 0.275 24 E C -0.730 175.751 176.600 -0.199 0.000 0.941 24 E CA -0.804 55.526 56.400 -0.117 0.000 0.784 24 E CB 0.686 30.346 29.700 -0.067 0.000 1.115 24 E HN 0.648 nan 8.360 nan 0.000 0.399 25 N N 3.925 122.423 118.700 -0.336 0.000 2.699 25 N HA 0.137 4.877 4.740 -0.000 0.000 0.232 25 N C 0.462 175.817 175.510 -0.260 0.000 1.027 25 N CA 0.293 53.050 53.050 -0.487 0.000 0.920 25 N CB 1.195 38.948 38.487 -1.223 0.000 1.148 25 N HN 0.799 nan 8.380 nan 0.000 0.509 26 T N 0.189 114.671 114.554 -0.121 0.000 2.881 26 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 26 T C 1.759 176.492 174.700 0.055 0.000 1.068 26 T CA 1.948 64.038 62.100 -0.016 0.000 1.131 26 T CB -0.151 nan 68.868 nan 0.000 0.871 26 T HN 0.493 nan 8.240 nan 0.000 0.479 27 S N -0.485 115.233 115.700 0.031 0.000 2.419 27 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 27 S C 1.752 176.545 174.600 0.321 0.000 1.016 27 S CA 1.032 59.311 58.200 0.132 0.000 0.974 27 S CB -0.689 62.574 63.200 0.105 0.000 0.786 27 S HN 0.680 nan 8.310 nan 0.000 0.492 28 W N 2.600 123.989 121.300 0.148 0.000 2.465 28 W HA 0.237 4.897 4.660 -0.000 0.000 0.268 28 W C 1.901 178.620 176.519 0.334 0.000 1.242 28 W CA -0.339 57.145 57.345 0.232 0.000 1.248 28 W CB -1.348 28.292 29.460 0.300 0.000 1.118 28 W HN 0.366 nan 8.180 nan 0.000 0.587 29 N N 0.736 119.704 118.700 0.447 0.000 2.364 29 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 29 N C 2.042 177.777 175.510 0.375 0.000 1.022 29 N CA 2.359 55.631 53.050 0.371 0.000 0.883 29 N CB -0.460 38.118 38.487 0.151 0.000 0.965 29 N HN 0.332 nan 8.380 nan 0.000 0.438 30 K N 1.506 122.074 120.400 0.279 0.000 2.160 30 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 30 K C 1.701 178.390 176.600 0.149 0.000 1.047 30 K CA 1.281 57.678 56.287 0.182 0.000 0.930 30 K CB -0.467 32.119 32.500 0.143 0.000 0.720 30 K HN 0.268 nan 8.250 nan 0.000 0.450 31 E N -1.124 119.171 120.200 0.159 0.000 2.358 31 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 31 E C 1.545 178.084 176.600 -0.102 0.000 1.010 31 E CA 0.643 57.021 56.400 -0.037 0.000 0.856 31 E CB -0.094 29.493 29.700 -0.188 0.000 0.795 31 E HN 0.714 nan 8.360 nan 0.000 0.504 32 F N 0.909 120.897 119.950 0.063 0.000 2.530 32 F HA -0.046 4.480 4.527 -0.000 0.000 0.292 32 F C 2.629 178.457 175.800 0.046 0.000 1.109 32 F CA 0.732 58.774 58.000 0.069 0.000 1.450 32 F CB -0.302 38.757 39.000 0.099 0.000 1.114 32 F HN -0.046 nan 8.300 nan 0.000 0.560 33 S N 0.725 116.561 115.700 0.227 0.000 2.368 33 S HA -0.222 4.247 4.470 -0.000 0.000 0.225 33 S C 2.325 176.974 174.600 0.081 0.000 1.030 33 S CA 0.984 59.265 58.200 0.135 0.000 0.999 33 S CB -0.997 62.268 63.200 0.108 0.000 0.844 33 S HN 0.237 nan 8.310 nan 0.000 0.459 34 A N 2.204 125.055 122.820 0.053 0.000 1.892 34 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 34 A C 2.138 179.731 177.584 0.015 0.000 1.188 34 A CA 1.687 53.735 52.037 0.019 0.000 0.631 34 A CB -0.574 18.421 19.000 -0.008 0.000 0.822 34 A HN 0.585 nan 8.150 nan 0.000 0.447 35 E N -1.181 119.029 120.200 0.017 0.000 2.465 35 E HA 0.342 4.692 4.350 -0.000 0.000 0.191 35 E C 0.739 177.364 176.600 0.042 0.000 1.053 35 E CA 0.583 56.991 56.400 0.013 0.000 0.869 35 E CB -0.181 29.512 29.700 -0.010 0.000 0.977 35 E HN 0.836 nan 8.360 nan 0.000 0.483 36 A N 0.573 123.432 122.820 0.064 0.000 2.783 36 A HA -0.186 4.134 4.320 -0.000 0.000 0.292 36 A C 0.442 178.082 177.584 0.093 0.000 1.495 36 A CA 0.540 52.620 52.037 0.072 0.000 0.787 36 A CB -2.254 16.774 19.000 0.046 0.000 1.017 36 A HN 0.091 nan 8.150 nan 0.000 0.516 37 V N 0.337 120.339 119.914 0.147 0.000 2.498 37 V HA 0.214 4.334 4.120 -0.000 0.000 0.279 37 V C 0.678 176.904 176.094 0.219 0.000 1.048 37 V CA 0.047 62.461 62.300 0.189 0.000 0.967 37 V CB 1.335 33.305 31.823 0.245 0.000 0.988 37 V HN 0.607 nan 8.190 nan 0.000 0.473 38 N N 3.451 122.223 118.700 0.120 0.000 2.485 38 N HA 0.661 5.400 4.740 -0.000 0.000 0.243 38 N C 0.146 175.655 175.510 -0.001 0.000 0.987 38 N CA -0.060 53.014 53.050 0.040 0.000 0.940 38 N CB 1.385 39.880 38.487 0.012 0.000 1.122 38 N HN 0.923 nan 8.380 nan 0.000 0.509 39 G N 0.208 108.977 108.800 -0.051 0.000 2.619 39 G HA2 0.590 4.550 3.960 -0.000 0.000 0.305 39 G HA3 0.590 4.550 3.960 -0.000 0.000 0.305 39 G C -1.905 172.826 174.900 -0.281 0.000 1.330 39 G CA -0.363 44.644 45.100 -0.156 0.000 0.789 39 G HN 0.366 nan 8.290 nan 0.000 0.487 40 V N -0.359 119.388 119.914 -0.278 0.000 2.932 40 V HA 0.809 4.929 4.120 -0.000 0.000 0.307 40 V C -1.942 174.264 176.094 0.187 0.000 1.147 40 V CA -0.968 61.283 62.300 -0.082 0.000 0.951 40 V CB 1.893 33.681 31.823 -0.059 0.000 1.031 40 V HN 0.892 nan 8.190 nan 0.000 0.426 41 F N 5.614 125.760 119.950 0.328 0.000 2.493 41 F HA 0.797 5.323 4.527 -0.001 0.000 0.329 41 F C -0.913 175.139 175.800 0.420 0.000 1.126 41 F CA -0.618 57.664 58.000 0.470 0.000 0.937 41 F CB 1.996 41.329 39.000 0.555 0.000 1.146 41 F HN 0.373 nan 8.300 nan 0.000 0.442 42 V N 7.058 126.881 119.914 -0.152 0.000 2.448 42 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 42 V C -1.103 174.747 176.094 -0.407 0.000 1.025 42 V CA -0.709 61.520 62.300 -0.118 0.000 0.859 42 V CB 1.567 33.424 31.823 0.056 0.000 0.988 42 V HN 0.599 nan 8.190 nan 0.000 0.431 43 L N 6.231 127.350 121.223 -0.173 0.000 2.409 43 L HA 0.765 5.105 4.340 -0.000 0.000 0.272 43 L C -0.844 176.139 176.870 0.188 0.000 0.980 43 L CA 0.141 54.950 54.840 -0.052 0.000 0.826 43 L CB 1.531 43.572 42.059 -0.030 0.000 1.268 43 L HN 0.756 nan 8.230 nan 0.000 0.407 44 c N 4.108 122.853 118.600 0.242 0.000 2.369 44 c HA 0.523 5.093 4.570 -0.000 0.000 0.322 44 c C -0.175 174.080 174.090 0.275 0.000 1.258 44 c CA -1.089 55.389 56.329 0.248 0.000 1.487 44 c CB 1.256 43.898 42.510 0.221 0.000 2.165 44 c HN 0.819 nan 8.230 nan 0.000 0.483 45 K N 2.303 122.824 120.400 0.202 0.000 2.227 45 K HA 0.441 4.761 4.320 -0.000 0.000 0.280 45 K C 0.672 177.252 176.600 -0.034 0.000 1.041 45 K CA 0.175 56.479 56.287 0.028 0.000 0.905 45 K CB 0.523 33.083 32.500 0.100 0.000 1.068 45 K HN 0.912 nan 8.250 nan 0.000 0.470 46 S N 0.891 116.498 115.700 -0.155 0.000 1.539 46 S HA -0.256 4.214 4.470 -0.000 0.000 0.239 46 S C -0.096 174.582 174.600 0.130 0.000 0.755 46 S CA 1.702 59.867 58.200 -0.058 0.000 1.322 46 S CB -1.479 61.694 63.200 -0.046 0.000 1.628 46 S HN 0.974 nan 8.310 nan 0.000 0.515 47 S N -0.231 115.548 115.700 0.131 0.000 2.643 47 S HA 0.652 5.122 4.470 -0.000 0.000 0.270 47 S C 0.414 175.018 174.600 0.006 0.000 1.166 47 S CA 0.301 58.532 58.200 0.051 0.000 0.815 47 S CB 1.403 64.597 63.200 -0.010 0.000 1.139 47 S HN 1.018 nan 8.310 nan 0.000 0.472 48 S N -0.169 115.460 115.700 -0.118 0.000 2.603 48 S HA 0.120 4.589 4.470 -0.000 0.000 0.229 48 S C 0.802 175.382 174.600 -0.033 0.000 0.972 48 S CA 0.104 58.253 58.200 -0.085 0.000 0.935 48 S CB -0.671 62.438 63.200 -0.152 0.000 0.769 48 S HN 0.679 nan 8.310 nan 0.000 0.536 49 K N 1.023 121.410 120.400 -0.021 0.000 2.404 49 K HA 0.232 4.552 4.320 -0.000 0.000 0.194 49 K C -0.294 176.312 176.600 0.010 0.000 1.023 49 K CA 0.069 56.351 56.287 -0.009 0.000 1.094 49 K CB 0.380 32.872 32.500 -0.014 0.000 0.841 49 K HN 0.209 nan 8.250 nan 0.000 0.523 50 S N 1.052 116.769 115.700 0.029 0.000 2.216 50 S HA 0.241 4.711 4.470 -0.000 0.000 0.156 50 S C -0.761 173.883 174.600 0.074 0.000 1.665 50 S CA -0.734 57.493 58.200 0.046 0.000 1.262 50 S CB 0.494 63.724 63.200 0.050 0.000 1.207 50 S HN 0.143 nan 8.310 nan 0.000 0.427 51 c N 2.027 120.664 118.600 0.061 0.000 2.470 51 c HA 1.005 5.574 4.570 -0.000 0.000 0.341 51 c C 0.562 174.692 174.090 0.067 0.000 1.190 51 c CA -0.500 55.879 56.329 0.083 0.000 1.904 51 c CB 1.036 43.585 42.510 0.066 0.000 2.354 51 c HN 0.822 nan 8.230 nan 0.000 0.509 52 A N 1.079 123.961 122.820 0.104 0.000 2.515 52 A HA 0.918 5.238 4.320 -0.000 0.000 0.298 52 A C -0.651 177.020 177.584 0.145 0.000 1.059 52 A CA -0.289 51.759 52.037 0.018 0.000 0.698 52 A CB 1.898 20.836 19.000 -0.103 0.000 1.289 52 A HN 0.887 nan 8.150 nan 0.000 0.404 53 T N -0.472 114.109 114.554 0.044 0.000 2.821 53 T HA 0.368 4.718 4.350 -0.000 0.000 0.306 53 T C 0.306 175.113 174.700 0.179 0.000 1.313 53 T CA 0.039 62.295 62.100 0.260 0.000 1.012 53 T CB 1.137 70.101 68.868 0.161 0.000 1.298 53 T HN 0.876 nan 8.240 nan 0.000 0.502 54 N N 1.368 120.289 118.700 0.370 0.000 2.424 54 N HA 0.054 4.794 4.740 -0.000 0.000 0.178 54 N C -0.280 175.247 175.510 0.028 0.000 1.060 54 N CA 0.379 53.562 53.050 0.222 0.000 0.901 54 N CB 0.322 38.981 38.487 0.287 0.000 0.979 54 N HN 0.575 nan 8.380 nan 0.000 0.451 55 D N 0.149 120.561 120.400 0.019 0.000 2.375 55 D HA 0.243 4.883 4.640 -0.000 0.000 0.241 55 D C 0.882 177.184 176.300 0.004 0.000 1.361 55 D CA -0.440 53.545 54.000 -0.026 0.000 0.995 55 D CB 1.172 41.920 40.800 -0.087 0.000 1.312 55 D HN -0.103 nan 8.370 nan 0.000 0.576 56 L N 2.196 123.419 121.223 0.000 0.000 2.042 56 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 56 L C 2.472 179.348 176.870 0.011 0.000 1.076 56 L CA 1.638 56.483 54.840 0.008 0.000 0.749 56 L CB -0.256 41.801 42.059 -0.003 0.000 0.893 56 L HN 0.453 nan 8.230 nan 0.000 0.432 57 A N 0.024 122.846 122.820 0.003 0.000 1.858 57 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 57 A C 2.421 180.018 177.584 0.020 0.000 1.190 57 A CA 1.889 53.929 52.037 0.006 0.000 0.617 57 A CB -0.592 18.408 19.000 -0.001 0.000 0.827 57 A HN 0.334 nan 8.150 nan 0.000 0.443 58 R N -0.508 120.006 120.500 0.024 0.000 2.148 58 R HA -0.006 4.334 4.340 -0.000 0.000 0.227 58 R C 2.196 178.548 176.300 0.086 0.000 1.103 58 R CA 1.096 57.231 56.100 0.060 0.000 0.983 58 R CB -0.365 29.952 30.300 0.028 0.000 0.874 58 R HN 0.458 nan 8.270 nan 0.000 0.451 59 A N -0.216 122.642 122.820 0.064 0.000 1.986 59 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 59 A C 1.883 179.527 177.584 0.100 0.000 1.171 59 A CA 2.010 54.099 52.037 0.086 0.000 0.640 59 A CB -0.205 18.838 19.000 0.072 0.000 0.811 59 A HN 0.355 nan 8.150 nan 0.000 0.451 60 S N -1.399 114.344 115.700 0.073 0.000 2.539 60 S HA 0.162 4.632 4.470 -0.000 0.000 0.221 60 S C 0.593 175.221 174.600 0.047 0.000 0.987 60 S CA -0.333 57.904 58.200 0.061 0.000 0.929 60 S CB 0.021 63.241 63.200 0.033 0.000 0.832 60 S HN 0.593 nan 8.310 nan 0.000 0.492 61 K N 2.568 123.000 120.400 0.054 0.000 2.350 61 K HA 0.104 4.424 4.320 -0.000 0.000 0.279 61 K C -0.489 176.064 176.600 -0.080 0.000 1.027 61 K CA 0.077 56.337 56.287 -0.047 0.000 0.969 61 K CB 0.464 32.927 32.500 -0.061 0.000 0.954 61 K HN 0.196 nan 8.250 nan 0.000 0.474 62 E N 2.950 123.022 120.200 -0.213 0.000 2.216 62 E HA 0.220 4.570 4.350 -0.000 0.000 0.279 62 E C -1.204 175.211 176.600 -0.308 0.000 0.997 62 E CA -0.589 55.754 56.400 -0.096 0.000 0.817 62 E CB 1.018 30.704 29.700 -0.024 0.000 1.096 62 E HN 0.403 nan 8.360 nan 0.000 0.393 63 Y N 0.389 120.825 120.300 0.227 0.000 2.605 63 Y HA 0.298 4.848 4.550 -0.001 0.000 0.343 63 Y C 0.060 176.176 175.900 0.360 0.000 1.036 63 Y CA -1.139 57.105 58.100 0.240 0.000 1.065 63 Y CB 1.038 39.593 38.460 0.159 0.000 1.288 63 Y HN 0.335 nan 8.280 nan 0.000 0.481 64 L N 3.995 125.500 121.223 0.470 0.000 2.578 64 L HA -0.020 4.320 4.340 -0.000 0.000 0.279 64 L C -1.523 175.698 176.870 0.585 0.000 1.227 64 L CA -0.861 54.220 54.840 0.402 0.000 0.900 64 L CB 0.459 42.691 42.059 0.289 0.000 1.144 64 L HN 0.521 nan 8.230 nan 0.000 0.496 65 P HA -0.081 nan 4.420 nan 0.000 0.222 65 P C 0.682 178.116 177.300 0.224 0.000 1.153 65 P CA 1.086 64.298 63.100 0.187 0.000 0.798 65 P CB 0.155 32.006 31.700 0.252 0.000 0.796 66 A N -0.561 122.478 122.820 0.365 0.000 5.938 66 A HA -0.320 4.000 4.320 -0.000 0.000 0.284 66 A C 1.954 179.762 177.584 0.374 0.000 1.994 66 A CA 1.562 53.820 52.037 0.368 0.000 0.717 66 A CB -2.302 16.928 19.000 0.383 0.000 1.191 66 A HN 0.169 nan 8.150 nan 0.000 0.377 67 S N -0.441 115.437 115.700 0.298 0.000 2.453 67 S HA -0.306 4.164 4.470 -0.000 0.000 0.250 67 S C 1.944 176.562 174.600 0.030 0.000 1.044 67 S CA 3.032 61.332 58.200 0.166 0.000 1.010 67 S CB -1.106 62.203 63.200 0.181 0.000 0.793 67 S HN 1.942 nan 8.310 nan 0.000 0.493 68 T N -0.829 113.736 114.554 0.019 0.000 2.915 68 T HA 0.009 4.359 4.350 -0.000 0.000 0.269 68 T C 0.747 175.380 174.700 -0.111 0.000 1.071 68 T CA 0.186 62.232 62.100 -0.089 0.000 1.132 68 T CB -0.579 68.121 68.868 -0.280 0.000 0.878 68 T HN 0.224 nan 8.240 nan 0.000 0.479 72 P HA -0.139 nan 4.420 nan 0.000 0.217 72 P C 1.005 178.043 177.300 -0.437 0.000 1.150 72 P CA 1.857 64.754 63.100 -0.338 0.000 0.832 72 P CB -0.263 30.950 31.700 -0.811 0.000 0.787 73 N N -0.076 118.130 118.700 -0.824 0.000 2.104 73 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 73 N C 1.891 177.332 175.510 -0.115 0.000 1.024 73 N CA 1.136 53.887 53.050 -0.499 0.000 0.853 73 N CB -0.233 37.922 38.487 -0.553 0.000 1.008 73 N HN -0.006 nan 8.380 nan 0.000 0.424 74 A N 1.018 123.827 122.820 -0.019 0.000 1.902 74 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 74 A C 2.088 179.679 177.584 0.012 0.000 1.181 74 A CA 0.941 53.048 52.037 0.116 0.000 0.623 74 A CB -0.584 18.505 19.000 0.148 0.000 0.818 74 A HN 0.318 nan 8.150 nan 0.000 0.443 75 I N -0.347 120.213 120.570 -0.017 0.000 2.226 75 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 75 I C 2.263 178.348 176.117 -0.053 0.000 1.100 75 I CA 1.329 62.628 61.300 -0.001 0.000 1.374 75 I CB -0.319 37.704 38.000 0.037 0.000 1.057 75 I HN 0.301 nan 8.210 nan 0.000 0.413 76 I N 0.604 121.105 120.570 -0.115 0.000 2.252 76 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 76 I C 2.699 178.666 176.117 -0.250 0.000 1.102 76 I CA 1.484 62.567 61.300 -0.361 0.000 1.385 76 I CB -0.911 36.880 38.000 -0.348 0.000 1.064 76 I HN 0.254 nan 8.210 nan 0.000 0.414 77 G N 1.197 109.927 108.800 -0.117 0.000 2.440 77 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 77 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 77 G C 1.722 176.592 174.900 -0.051 0.000 1.154 77 G CA 0.661 45.724 45.100 -0.061 0.000 0.767 77 G HN 0.262 nan 8.290 nan 0.000 0.552 78 L N -0.126 121.069 121.223 -0.046 0.000 2.056 78 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 78 L C 2.964 179.806 176.870 -0.047 0.000 1.078 78 L CA 0.914 55.734 54.840 -0.033 0.000 0.749 78 L CB -0.275 41.773 42.059 -0.019 0.000 0.901 78 L HN 0.103 nan 8.230 nan 0.000 0.433 79 E N -0.101 120.043 120.200 -0.093 0.000 2.110 79 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 79 E C 2.168 178.744 176.600 -0.040 0.000 0.988 79 E CA 1.957 58.309 56.400 -0.080 0.000 0.804 79 E CB -0.270 29.309 29.700 -0.203 0.000 0.745 79 E HN 0.554 nan 8.360 nan 0.000 0.458 80 T N -3.349 111.156 114.554 -0.081 0.000 3.100 80 T HA 0.231 4.581 4.350 -0.000 0.000 0.253 80 T C 1.479 176.182 174.700 0.004 0.000 1.118 80 T CA 0.825 62.921 62.100 -0.006 0.000 1.058 80 T CB 0.304 69.165 68.868 -0.012 0.000 0.953 80 T HN 0.239 nan 8.240 nan 0.000 0.515 81 G N 0.465 109.259 108.800 -0.011 0.000 2.179 81 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 81 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 81 G C 0.891 175.786 174.900 -0.008 0.000 0.977 81 G CA 0.229 45.325 45.100 -0.007 0.000 0.641 81 G HN 0.501 nan 8.290 nan 0.000 0.533 82 V N 0.433 120.344 119.914 -0.006 0.000 2.343 82 V HA 0.044 4.163 4.120 -0.000 0.000 0.247 82 V C 1.704 177.798 176.094 -0.000 0.000 1.051 82 V CA 1.968 64.269 62.300 0.002 0.000 1.036 82 V CB -0.187 31.642 31.823 0.010 0.000 0.654 82 V HN 0.514 nan 8.190 nan 0.000 0.451 83 I N 0.399 120.970 120.570 0.002 0.000 2.315 83 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 83 I C 1.267 177.367 176.117 -0.029 0.000 1.006 83 I CA -0.001 61.300 61.300 0.002 0.000 1.265 83 I CB 1.323 39.360 38.000 0.062 0.000 1.387 83 I HN 0.034 nan 8.210 nan 0.000 0.475 84 K N 5.311 125.673 120.400 -0.062 0.000 2.002 84 K HA -0.151 4.168 4.320 -0.000 0.000 0.209 84 K C 0.305 176.880 176.600 -0.042 0.000 1.048 84 K CA 1.664 57.920 56.287 -0.052 0.000 0.930 84 K CB 0.212 32.673 32.500 -0.065 0.000 0.714 84 K HN 0.901 nan 8.250 nan 0.000 0.438 85 N N -2.192 116.478 118.700 -0.051 0.000 3.387 85 N HA -0.109 4.631 4.740 -0.000 0.000 0.294 85 N C -0.183 175.275 175.510 -0.086 0.000 1.519 85 N CA -0.403 52.609 53.050 -0.063 0.000 0.875 85 N CB 0.265 38.714 38.487 -0.062 0.000 1.657 85 N HN -0.011 nan 8.380 nan 0.000 0.527 86 E N -0.896 119.200 120.200 -0.173 0.000 2.409 86 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 86 E C -0.215 176.270 176.600 -0.193 0.000 1.024 86 E CA 1.233 57.510 56.400 -0.205 0.000 0.861 86 E CB -0.444 29.076 29.700 -0.300 0.000 0.788 86 E HN 0.610 nan 8.360 nan 0.000 0.521 87 H N 0.609 119.678 119.070 -0.000 0.000 2.549 87 H HA 0.202 4.758 4.556 -0.001 0.000 0.279 87 H C 0.225 175.524 175.328 -0.049 0.000 1.018 87 H CA -0.238 55.804 56.048 -0.010 0.000 1.175 87 H CB 0.071 29.826 29.762 -0.011 0.000 1.485 87 H HN 0.303 nan 8.280 nan 0.000 0.543 88 Q N 1.374 121.166 119.800 -0.014 0.000 2.330 88 Q HA 0.178 4.518 4.340 -0.000 0.000 0.279 88 Q C -0.654 175.198 176.000 -0.248 0.000 1.024 88 Q CA -0.045 55.646 55.803 -0.188 0.000 0.900 88 Q CB 0.738 29.266 28.738 -0.350 0.000 1.221 88 Q HN 0.002 nan 8.270 nan 0.000 0.396 89 V N 5.388 125.141 119.914 -0.268 0.000 2.435 89 V HA 0.305 4.425 4.120 -0.000 0.000 0.290 89 V C -0.732 175.164 176.094 -0.330 0.000 1.030 89 V CA -0.484 61.720 62.300 -0.160 0.000 0.881 89 V CB 1.039 32.840 31.823 -0.037 0.000 0.983 89 V HN 0.634 nan 8.190 nan 0.000 0.445 90 F N 3.985 123.939 119.950 0.007 0.000 2.335 90 F HA 0.442 4.968 4.527 -0.001 0.000 0.365 90 F C 0.770 176.603 175.800 0.055 0.000 1.122 90 F CA -0.573 57.428 58.000 0.002 0.000 1.151 90 F CB 0.633 39.607 39.000 -0.044 0.000 1.282 90 F HN 0.309 nan 8.300 nan 0.000 0.513 91 K N 2.325 122.821 120.400 0.159 0.000 2.270 91 K HA 0.075 4.394 4.320 -0.000 0.000 0.276 91 K C -0.591 176.166 176.600 0.262 0.000 1.023 91 K CA -0.617 55.774 56.287 0.173 0.000 0.955 91 K CB 0.971 33.525 32.500 0.091 0.000 0.975 91 K HN 0.542 nan 8.250 nan 0.000 0.471 92 W N 4.206 125.553 121.300 0.078 0.000 2.272 92 W HA 0.048 4.711 4.660 0.005 0.000 0.318 92 W C 0.331 176.886 176.519 0.060 0.000 1.255 92 W CA -0.748 56.645 57.345 0.079 0.000 1.200 92 W CB 0.549 30.061 29.460 0.086 0.000 1.170 92 W HN 0.680 nan 8.180 nan 0.000 0.549 93 D N 2.238 122.478 120.400 -0.267 0.000 2.339 93 D HA 0.138 4.778 4.640 -0.000 0.000 0.217 93 D C 1.614 177.480 176.300 -0.725 0.000 1.050 93 D CA 0.500 54.285 54.000 -0.358 0.000 0.856 93 D CB -0.227 40.480 40.800 -0.155 0.000 0.922 93 D HN 0.736 nan 8.370 nan 0.000 0.518 94 G N -0.008 107.747 108.800 -1.742 0.000 2.179 94 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 94 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 94 G C 0.127 174.472 174.900 -0.924 0.000 0.977 94 G CA 0.099 44.096 45.100 -1.838 0.000 0.641 94 G HN 0.334 nan 8.290 nan 0.000 0.533 95 K N 0.729 120.827 120.400 -0.504 0.000 2.118 95 K HA 0.511 4.831 4.320 -0.000 0.000 0.267 95 K C -2.499 174.306 176.600 0.341 0.000 0.991 95 K CA -2.288 53.990 56.287 -0.015 0.000 0.916 95 K CB 0.816 33.321 32.500 0.009 0.000 1.041 95 K HN 0.020 nan 8.250 nan 0.000 0.455 96 P HA 0.108 nan 4.420 nan 0.000 0.265 96 P C -0.384 177.095 177.300 0.298 0.000 1.193 96 P CA 0.273 63.553 63.100 0.300 0.000 0.765 96 P CB 0.535 32.338 31.700 0.172 0.000 0.823 97 R N 1.709 122.375 120.500 0.277 0.000 2.892 97 R HA 0.611 4.951 4.340 -0.000 0.000 0.265 97 R C 1.179 177.561 176.300 0.137 0.000 1.025 97 R CA -0.833 55.430 56.100 0.272 0.000 0.982 97 R CB 1.347 31.862 30.300 0.357 0.000 1.185 97 R HN 0.356 nan 8.270 nan 0.000 0.484 98 A N 1.518 124.430 122.820 0.153 0.000 2.015 98 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 98 A C 0.648 178.041 177.584 -0.317 0.000 1.163 98 A CA 1.253 53.266 52.037 -0.040 0.000 0.646 98 A CB -0.021 19.007 19.000 0.046 0.000 0.806 98 A HN 0.504 nan 8.150 nan 0.000 0.448 99 M N -1.558 117.661 119.600 -0.635 0.000 2.321 99 M HA 0.151 4.631 4.480 -0.000 0.000 0.315 99 M C 0.931 176.931 176.300 -0.500 0.000 1.052 99 M CA -0.521 54.303 55.300 -0.794 0.000 0.936 99 M CB 2.379 34.029 32.600 -1.583 0.000 1.639 99 M HN 0.017 nan 8.290 nan 0.000 0.433 100 K N 1.450 121.653 120.400 -0.328 0.000 2.152 100 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 100 K C 2.125 178.583 176.600 -0.237 0.000 1.048 100 K CA 2.377 58.525 56.287 -0.231 0.000 0.933 100 K CB -0.535 31.869 32.500 -0.159 0.000 0.721 100 K HN 0.872 nan 8.250 nan 0.000 0.447 101 Q N -1.431 118.215 119.800 -0.258 0.000 2.364 101 Q HA -0.114 4.226 4.340 -0.000 0.000 0.209 101 Q C 1.702 177.723 176.000 0.036 0.000 0.977 101 Q CA 1.831 57.559 55.803 -0.127 0.000 0.885 101 Q CB -0.743 27.933 28.738 -0.103 0.000 0.941 101 Q HN 0.838 nan 8.270 nan 0.000 0.464 102 W N 0.351 121.556 121.300 -0.160 0.000 3.197 102 W HA 0.265 4.924 4.660 -0.002 0.000 0.274 102 W C 0.295 176.561 176.519 -0.422 0.000 1.297 102 W CA -0.459 56.776 57.345 -0.184 0.000 1.662 102 W CB 0.223 29.625 29.460 -0.097 0.000 1.106 102 W HN 0.481 nan 8.180 nan 0.000 0.663 103 E N 2.041 121.963 120.200 -0.464 0.000 2.110 103 E HA 0.200 4.550 4.350 -0.000 0.000 0.300 103 E C 0.308 176.155 176.600 -1.256 0.000 1.278 103 E CA 0.056 55.603 56.400 -1.423 0.000 1.365 103 E CB -0.304 28.656 29.700 -1.234 0.000 1.283 103 E HN 0.196 nan 8.360 nan 0.000 0.490 104 R N -0.595 119.514 120.500 -0.652 0.000 2.765 104 R HA 0.256 4.596 4.340 -0.000 0.000 0.277 104 R C -1.608 174.751 176.300 0.098 0.000 1.028 104 R CA -1.084 54.951 56.100 -0.108 0.000 0.860 104 R CB 0.442 30.698 30.300 -0.073 0.000 1.270 104 R HN -0.163 nan 8.270 nan 0.000 0.484 105 D N 1.100 121.611 120.400 0.185 0.000 2.414 105 D HA 0.353 4.993 4.640 -0.000 0.000 0.242 105 D C -0.341 176.046 176.300 0.144 0.000 1.129 105 D CA 0.368 54.479 54.000 0.185 0.000 0.885 105 D CB 0.738 41.631 40.800 0.156 0.000 1.198 105 D HN 0.325 nan 8.370 nan 0.000 0.437 106 L N 0.984 122.315 121.223 0.180 0.000 2.422 106 L HA 0.366 4.706 4.340 -0.000 0.000 0.264 106 L C 0.754 177.775 176.870 0.252 0.000 0.984 106 L CA -0.889 54.053 54.840 0.170 0.000 0.819 106 L CB 2.213 44.345 42.059 0.121 0.000 1.330 106 L HN 0.391 nan 8.230 nan 0.000 0.410 107 T N -1.511 113.164 114.554 0.202 0.000 2.770 107 T HA 0.200 4.550 4.350 -0.000 0.000 0.281 107 T C 0.896 175.771 174.700 0.293 0.000 0.981 107 T CA -0.546 61.696 62.100 0.238 0.000 0.955 107 T CB 0.914 69.880 68.868 0.163 0.000 1.060 107 T HN 0.471 nan 8.240 nan 0.000 0.531 108 L N 0.302 121.717 121.223 0.320 0.000 2.017 108 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 108 L C 2.903 179.860 176.870 0.145 0.000 1.073 108 L CA 1.913 56.910 54.840 0.261 0.000 0.745 108 L CB -1.017 41.189 42.059 0.245 0.000 0.894 108 L HN 0.854 nan 8.230 nan 0.000 0.432 109 R N -0.698 119.879 120.500 0.128 0.000 2.081 109 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 109 R C 2.207 178.560 176.300 0.088 0.000 1.131 109 R CA 1.542 57.699 56.100 0.094 0.000 0.960 109 R CB -0.917 29.430 30.300 0.078 0.000 0.856 109 R HN 0.509 nan 8.270 nan 0.000 0.436 110 G N -0.102 108.756 108.800 0.095 0.000 2.421 110 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 110 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 110 G C 1.548 176.494 174.900 0.078 0.000 1.171 110 G CA 0.770 45.922 45.100 0.086 0.000 0.775 110 G HN 0.499 nan 8.290 nan 0.000 0.543 111 A N 0.565 123.419 122.820 0.057 0.000 1.933 111 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 111 A C 2.408 180.070 177.584 0.129 0.000 1.175 111 A CA 1.303 53.353 52.037 0.020 0.000 0.628 111 A CB -0.316 18.566 19.000 -0.195 0.000 0.814 111 A HN 0.395 nan 8.150 nan 0.000 0.444 112 I N -0.650 120.008 120.570 0.147 0.000 2.202 112 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 112 I C 2.704 178.836 176.117 0.024 0.000 1.091 112 I CA 1.174 62.495 61.300 0.037 0.000 1.368 112 I CB -0.364 37.654 38.000 0.031 0.000 1.058 112 I HN 0.348 nan 8.210 nan 0.000 0.410 113 Q N 0.289 120.123 119.800 0.057 0.000 2.170 113 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 113 Q C 2.180 178.238 176.000 0.097 0.000 0.976 113 Q CA 1.846 57.689 55.803 0.067 0.000 0.858 113 Q CB -0.279 28.495 28.738 0.061 0.000 0.907 113 Q HN 0.604 nan 8.270 nan 0.000 0.433 114 V N -3.060 116.926 119.914 0.121 0.000 3.649 114 V HA 0.182 4.302 4.120 -0.000 0.000 0.275 114 V C 0.412 176.682 176.094 0.293 0.000 1.281 114 V CA 0.110 62.535 62.300 0.208 0.000 1.143 114 V CB -0.032 31.943 31.823 0.254 0.000 0.892 114 V HN 0.152 nan 8.190 nan 0.000 0.441 115 S N 0.767 116.551 115.700 0.139 0.000 3.628 115 S HA -0.181 4.289 4.470 -0.000 0.000 0.373 115 S C 0.698 175.226 174.600 -0.121 0.000 0.968 115 S CA 0.541 58.788 58.200 0.077 0.000 1.215 115 S CB -1.758 61.565 63.200 0.205 0.000 0.912 115 S HN 1.798 nan 8.310 nan 0.000 0.495 116 A N 0.953 123.544 122.820 -0.382 0.000 2.899 116 A HA 0.486 4.806 4.320 -0.000 0.000 0.287 116 A C 1.433 178.554 177.584 -0.771 0.000 1.715 116 A CA -0.036 51.331 52.037 -1.118 0.000 1.393 116 A CB -0.247 18.367 19.000 -0.643 0.000 1.070 116 A HN 0.585 nan 8.150 nan 0.000 0.587 117 V N 3.830 123.150 119.914 -0.989 0.000 2.250 117 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 117 V C 0.075 176.068 176.094 -0.168 0.000 1.060 117 V CA 2.721 64.817 62.300 -0.341 0.000 1.030 117 V CB -1.458 30.255 31.823 -0.182 0.000 0.643 117 V HN 0.706 nan 8.190 nan 0.000 0.445 118 P HA -0.110 nan 4.420 nan 0.000 0.218 118 P C 1.885 179.152 177.300 -0.055 0.000 1.148 118 P CA 1.407 64.471 63.100 -0.061 0.000 0.822 118 P CB -0.122 31.583 31.700 0.009 0.000 0.784 119 V N -0.979 118.834 119.914 -0.167 0.000 2.295 119 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 119 V C 2.416 178.306 176.094 -0.341 0.000 1.049 119 V CA 1.812 63.939 62.300 -0.289 0.000 1.024 119 V CB -1.443 30.047 31.823 -0.555 0.000 0.648 119 V HN -0.059 nan 8.190 nan 0.000 0.447 120 F N -0.115 119.726 119.950 -0.182 0.000 2.456 120 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 120 F C 2.530 178.376 175.800 0.076 0.000 1.104 120 F CA 1.026 58.959 58.000 -0.111 0.000 1.435 120 F CB -0.309 38.592 39.000 -0.165 0.000 1.078 120 F HN 0.137 nan 8.300 nan 0.000 0.546 121 Q N -0.342 119.639 119.800 0.301 0.000 2.079 121 Q HA -0.264 4.076 4.340 -0.000 0.000 0.200 121 Q C 2.134 178.249 176.000 0.191 0.000 0.974 121 Q CA 1.562 57.556 55.803 0.319 0.000 0.840 121 Q CB -0.248 28.594 28.738 0.174 0.000 0.898 121 Q HN 0.284 nan 8.270 nan 0.000 0.430 122 Q N 0.984 120.843 119.800 0.100 0.000 2.119 122 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 122 Q C 1.703 177.744 176.000 0.068 0.000 0.972 122 Q CA 1.320 57.169 55.803 0.076 0.000 0.847 122 Q CB -0.151 28.621 28.738 0.058 0.000 0.903 122 Q HN 0.404 nan 8.270 nan 0.000 0.433 123 I N 0.143 120.725 120.570 0.020 0.000 2.163 123 I HA -0.308 3.861 4.170 -0.000 0.000 0.243 123 I C 2.195 178.360 176.117 0.080 0.000 1.085 123 I CA 1.127 62.431 61.300 0.007 0.000 1.347 123 I CB -0.515 37.411 38.000 -0.123 0.000 1.044 123 I HN 0.310 nan 8.210 nan 0.000 0.408 124 A N 0.746 123.656 122.820 0.150 0.000 1.908 124 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 124 A C 2.372 180.084 177.584 0.214 0.000 1.181 124 A CA 1.614 53.793 52.037 0.236 0.000 0.627 124 A CB -0.606 18.635 19.000 0.403 0.000 0.818 124 A HN 0.319 nan 8.150 nan 0.000 0.445 125 R N -0.370 120.238 120.500 0.180 0.000 2.091 125 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 125 R C 2.123 178.486 176.300 0.105 0.000 1.136 125 R CA 1.720 57.903 56.100 0.138 0.000 0.959 125 R CB -0.321 30.045 30.300 0.110 0.000 0.856 125 R HN 0.690 nan 8.270 nan 0.000 0.437 126 E N -0.027 120.226 120.200 0.089 0.000 2.152 126 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 126 E C 2.040 178.680 176.600 0.067 0.000 0.983 126 E CA 1.000 57.439 56.400 0.066 0.000 0.818 126 E CB 0.104 29.835 29.700 0.052 0.000 0.758 126 E HN 0.099 nan 8.360 nan 0.000 0.467 127 V N 0.530 120.491 119.914 0.079 0.000 2.295 127 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 127 V C 1.161 177.311 176.094 0.093 0.000 1.049 127 V CA 1.414 63.762 62.300 0.079 0.000 1.024 127 V CB -1.035 30.840 31.823 0.086 0.000 0.648 127 V HN 0.530 nan 8.190 nan 0.000 0.447 128 G N -0.647 108.220 108.800 0.112 0.000 2.705 128 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 128 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 128 G C 0.329 175.284 174.900 0.092 0.000 1.285 128 G CA 0.201 45.360 45.100 0.098 0.000 0.800 128 G HN 0.327 nan 8.290 nan 0.000 0.611 129 E N -0.392 119.849 120.200 0.068 0.000 2.058 129 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 129 E C 2.644 179.246 176.600 0.003 0.000 0.997 129 E CA 2.050 58.465 56.400 0.025 0.000 0.801 129 E CB -0.110 29.596 29.700 0.010 0.000 0.746 129 E HN 0.513 nan 8.360 nan 0.000 0.450 130 V N 1.054 120.975 119.914 0.012 0.000 2.295 130 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 130 V C 2.490 178.586 176.094 0.003 0.000 1.049 130 V CA 2.157 64.455 62.300 -0.002 0.000 1.024 130 V CB -0.520 31.304 31.823 0.001 0.000 0.648 130 V HN 0.265 nan 8.190 nan 0.000 0.447 131 R N -1.046 119.483 120.500 0.048 0.000 2.092 131 R HA -0.122 4.217 4.340 -0.000 0.000 0.231 131 R C 2.249 178.650 176.300 0.167 0.000 1.119 131 R CA 1.643 57.810 56.100 0.112 0.000 0.970 131 R CB -0.401 30.003 30.300 0.174 0.000 0.864 131 R HN 0.395 nan 8.270 nan 0.000 0.440 132 M N 1.029 120.696 119.600 0.113 0.000 2.086 132 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 132 M C 2.196 178.505 176.300 0.015 0.000 1.067 132 M CA 1.785 57.145 55.300 0.100 0.000 1.116 132 M CB -0.222 32.434 32.600 0.094 0.000 1.348 132 M HN -0.087 nan 8.290 nan 0.000 0.407 133 Q N 0.243 120.016 119.800 -0.045 0.000 2.096 133 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 133 Q C 2.070 178.017 176.000 -0.089 0.000 0.982 133 Q CA 2.417 58.172 55.803 -0.080 0.000 0.850 133 Q CB -0.369 28.320 28.738 -0.081 0.000 0.901 133 Q HN 0.617 nan 8.270 nan 0.000 0.422 134 K N -1.240 119.090 120.400 -0.116 0.000 2.026 134 K HA -0.204 4.115 4.320 -0.000 0.000 0.208 134 K C 1.845 178.245 176.600 -0.334 0.000 1.048 134 K CA 1.588 57.739 56.287 -0.226 0.000 0.929 134 K CB -0.302 32.016 32.500 -0.304 0.000 0.713 134 K HN 0.327 nan 8.250 nan 0.000 0.439 135 Y N 0.959 121.098 120.300 -0.269 0.000 2.263 135 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 135 Y C 2.056 177.543 175.900 -0.690 0.000 1.130 135 Y CA 0.915 58.674 58.100 -0.569 0.000 1.179 135 Y CB 0.062 38.160 38.460 -0.603 0.000 0.998 135 Y HN 0.012 nan 8.280 nan 0.000 0.532 136 L N 0.096 121.207 121.223 -0.186 0.000 2.201 136 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 136 L C 2.463 179.361 176.870 0.047 0.000 1.105 136 L CA 1.351 56.180 54.840 -0.018 0.000 0.775 136 L CB -0.455 41.649 42.059 0.075 0.000 0.913 136 L HN 0.217 nan 8.230 nan 0.000 0.440 137 K N 0.999 121.379 120.400 -0.034 0.000 2.025 137 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 137 K C 2.088 178.702 176.600 0.023 0.000 1.049 137 K CA 1.283 57.567 56.287 -0.005 0.000 0.933 137 K CB 0.101 32.572 32.500 -0.050 0.000 0.714 137 K HN 0.180 nan 8.250 nan 0.000 0.438 138 K N -0.203 120.168 120.400 -0.049 0.000 2.103 138 K HA -0.116 4.203 4.320 -0.000 0.000 0.207 138 K C 1.865 178.651 176.600 0.310 0.000 1.048 138 K CA 1.564 57.879 56.287 0.047 0.000 0.930 138 K CB -0.128 32.341 32.500 -0.052 0.000 0.716 138 K HN 0.248 nan 8.250 nan 0.000 0.444 139 F N 0.772 120.825 119.950 0.171 0.000 2.780 139 F HA 0.020 4.546 4.527 -0.001 0.000 0.299 139 F C 0.471 176.420 175.800 0.249 0.000 1.146 139 F CA -0.468 57.690 58.000 0.264 0.000 1.428 139 F CB 0.132 39.342 39.000 0.351 0.000 1.115 139 F HN -0.138 nan 8.300 nan 0.000 0.583 140 S N 0.059 115.957 115.700 0.330 0.000 3.631 140 S HA -0.304 4.166 4.470 -0.000 0.000 0.366 140 S C -0.347 174.382 174.600 0.215 0.000 0.993 140 S CA 0.104 58.431 58.200 0.211 0.000 1.167 140 S CB -2.261 61.030 63.200 0.152 0.000 0.909 140 S HN 0.470 nan 8.310 nan 0.000 0.478 141 Y N 2.300 122.675 120.300 0.125 0.000 2.650 141 Y HA 0.444 4.994 4.550 -0.000 0.000 0.343 141 Y C 1.233 177.168 175.900 0.058 0.000 1.078 141 Y CA 1.068 59.204 58.100 0.061 0.000 1.356 141 Y CB -0.212 38.291 38.460 0.071 0.000 1.204 141 Y HN 0.663 nan 8.280 nan 0.000 0.508 142 G N 4.523 113.222 108.800 -0.167 0.000 2.582 142 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.288 142 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.288 142 G C 0.798 175.712 174.900 0.024 0.000 1.247 142 G CA 0.564 45.613 45.100 -0.085 0.000 0.972 142 G HN 0.881 nan 8.290 nan 0.000 0.557 143 N N 1.063 119.790 118.700 0.046 0.000 2.521 143 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 143 N C 1.217 176.758 175.510 0.052 0.000 1.146 143 N CA 1.448 54.524 53.050 0.042 0.000 0.893 143 N CB -0.168 38.339 38.487 0.033 0.000 0.975 143 N HN 1.017 nan 8.380 nan 0.000 0.451 144 Q N -1.591 118.265 119.800 0.093 0.000 2.450 144 Q HA -0.232 4.108 4.340 -0.000 0.000 0.255 144 Q C -0.886 175.116 176.000 0.002 0.000 1.003 144 Q CA 0.787 56.634 55.803 0.073 0.000 1.097 144 Q CB -1.912 26.858 28.738 0.053 0.000 1.544 144 Q HN 0.447 nan 8.270 nan 0.000 0.531 145 N N 1.302 120.007 118.700 0.009 0.000 2.462 145 N HA 0.240 4.980 4.740 -0.000 0.000 0.242 145 N C 0.213 175.671 175.510 -0.087 0.000 1.010 145 N CA -0.314 52.718 53.050 -0.030 0.000 0.939 145 N CB 0.524 39.014 38.487 0.005 0.000 1.127 145 N HN 0.443 nan 8.380 nan 0.000 0.509 146 I N 0.683 121.112 120.570 -0.235 0.000 3.884 146 I HA 0.275 4.445 4.170 -0.000 0.000 0.330 146 I C 0.357 176.344 176.117 -0.217 0.000 1.451 146 I CA -0.641 60.339 61.300 -0.534 0.000 1.165 146 I CB -0.233 37.124 38.000 -1.071 0.000 1.097 146 I HN 0.227 nan 8.210 nan 0.000 0.404 147 S N 0.531 116.192 115.700 -0.066 0.000 2.585 147 S HA 0.634 5.103 4.470 -0.000 0.000 0.273 147 S C 1.046 175.680 174.600 0.057 0.000 1.339 147 S CA 0.348 58.546 58.200 -0.004 0.000 1.028 147 S CB 1.281 64.477 63.200 -0.006 0.000 0.906 147 S HN 0.899 nan 8.310 nan 0.000 0.528 148 G N 0.112 108.944 108.800 0.053 0.000 2.205 148 G HA2 0.407 4.367 3.960 -0.000 0.000 0.180 148 G HA3 0.407 4.367 3.960 -0.000 0.000 0.180 148 G C 0.710 175.639 174.900 0.049 0.000 1.004 148 G CA -0.081 45.048 45.100 0.048 0.000 0.670 148 G HN 2.471 nan 8.290 nan 0.000 0.496 149 G N -1.191 107.661 108.800 0.087 0.000 3.055 149 G HA2 0.255 4.215 3.960 -0.000 0.000 0.685 149 G HA3 0.255 4.215 3.960 -0.000 0.000 0.685 149 G C 0.390 175.412 174.900 0.204 0.000 1.212 149 G CA -0.042 45.112 45.100 0.090 0.000 0.822 149 G HN 1.303 nan 8.290 nan 0.000 0.610 150 I N 0.729 121.430 120.570 0.218 0.000 2.567 150 I HA -0.007 4.163 4.170 -0.000 0.000 0.257 150 I C 1.910 178.260 176.117 0.388 0.000 1.184 150 I CA 2.306 63.831 61.300 0.375 0.000 1.451 150 I CB 0.072 38.222 38.000 0.250 0.000 1.089 150 I HN 0.614 nan 8.210 nan 0.000 0.441 151 D N -0.616 119.864 120.400 0.132 0.000 2.424 151 D HA 0.023 4.663 4.640 -0.000 0.000 0.220 151 D C 0.940 176.937 176.300 -0.505 0.000 1.150 151 D CA 0.045 54.029 54.000 -0.026 0.000 0.831 151 D CB -0.312 40.510 40.800 0.036 0.000 0.981 151 D HN 0.550 nan 8.370 nan 0.000 0.500 152 K N -0.239 119.831 120.400 -0.549 0.000 2.608 152 K HA 0.100 4.419 4.320 -0.000 0.000 0.209 152 K C 0.943 177.172 176.600 -0.619 0.000 1.369 152 K CA -0.386 55.459 56.287 -0.735 0.000 1.029 152 K CB -0.937 31.345 32.500 -0.363 0.000 1.139 152 K HN 0.092 nan 8.250 nan 0.000 0.623 153 F N 1.261 121.024 119.950 -0.312 0.000 2.216 153 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 153 F C 1.774 177.500 175.800 -0.123 0.000 1.085 153 F CA 0.567 58.484 58.000 -0.138 0.000 1.326 153 F CB -0.702 38.283 39.000 -0.026 0.000 1.027 153 F HN 0.194 nan 8.300 nan 0.000 0.497 154 W N 0.774 121.672 121.300 -0.670 0.000 3.139 154 W HA 0.362 5.022 4.660 -0.001 0.000 0.260 154 W C 0.825 177.230 176.519 -0.190 0.000 1.312 154 W CA 0.091 57.156 57.345 -0.467 0.000 1.606 154 W CB -0.660 28.254 29.460 -0.909 0.000 1.118 154 W HN 0.046 nan 8.180 nan 0.000 0.675 155 L N 0.278 121.138 121.223 -0.605 0.000 2.445 155 L HA 0.312 4.652 4.340 -0.000 0.000 0.207 155 L C 1.800 178.548 176.870 -0.203 0.000 1.053 155 L CA 0.782 55.380 54.840 -0.404 0.000 0.841 155 L CB -0.233 41.453 42.059 -0.622 0.000 1.074 155 L HN -0.088 nan 8.230 nan 0.000 0.479 156 E N -0.296 119.775 120.200 -0.216 0.000 2.676 156 E HA 0.183 4.532 4.350 -0.000 0.000 0.225 156 E C 0.876 177.440 176.600 -0.059 0.000 0.944 156 E CA 0.056 56.388 56.400 -0.112 0.000 1.156 156 E CB 1.089 30.714 29.700 -0.124 0.000 1.117 156 E HN 0.339 nan 8.360 nan 0.000 0.523 157 G N 0.697 109.468 108.800 -0.047 0.000 2.582 157 G HA2 0.017 3.977 3.960 -0.000 0.000 0.232 157 G HA3 0.017 3.977 3.960 -0.000 0.000 0.232 157 G C 0.617 175.553 174.900 0.059 0.000 1.458 157 G CA -0.118 44.998 45.100 0.026 0.000 1.062 157 G HN -0.091 nan 8.290 nan 0.000 0.566 158 Q N -0.949 118.901 119.800 0.083 0.000 2.319 158 Q HA 0.204 4.544 4.340 -0.000 0.000 0.202 158 Q C 0.363 176.420 176.000 0.095 0.000 0.896 158 Q CA -0.499 55.345 55.803 0.069 0.000 0.942 158 Q CB 0.186 28.949 28.738 0.042 0.000 1.083 158 Q HN 0.250 nan 8.270 nan 0.000 0.510 159 L N 2.267 123.582 121.223 0.153 0.000 2.410 159 L HA 0.158 4.497 4.340 -0.000 0.000 0.273 159 L C -0.463 176.516 176.870 0.181 0.000 1.152 159 L CA 0.624 55.577 54.840 0.188 0.000 0.855 159 L CB 0.348 42.588 42.059 0.302 0.000 1.129 159 L HN -0.088 nan 8.230 nan 0.000 0.463 160 R N 6.250 126.844 120.500 0.157 0.000 2.651 160 R HA 0.608 4.948 4.340 -0.000 0.000 0.278 160 R C -1.404 174.964 176.300 0.114 0.000 1.010 160 R CA -0.684 55.505 56.100 0.149 0.000 0.896 160 R CB 1.982 32.327 30.300 0.075 0.000 1.211 160 R HN 0.788 nan 8.270 nan 0.000 0.456 161 I N 0.511 121.175 120.570 0.156 0.000 2.827 161 I HA 0.341 4.511 4.170 -0.000 0.000 0.298 161 I C -0.269 176.008 176.117 0.265 0.000 1.235 161 I CA -0.387 60.937 61.300 0.041 0.000 1.021 161 I CB 2.401 40.230 38.000 -0.285 0.000 1.259 161 I HN 0.811 nan 8.210 nan 0.000 0.427 162 S N 4.938 120.753 115.700 0.192 0.000 2.713 162 S HA 0.623 5.093 4.470 -0.000 0.000 0.283 162 S C 1.010 175.844 174.600 0.390 0.000 1.161 162 S CA 0.025 58.416 58.200 0.318 0.000 0.999 162 S CB 1.733 65.031 63.200 0.163 0.000 1.039 162 S HN 0.839 nan 8.310 nan 0.000 0.548 163 A N 0.968 124.044 122.820 0.427 0.000 1.902 163 A HA 0.010 4.329 4.320 -0.000 0.000 0.217 163 A C 2.137 179.855 177.584 0.223 0.000 1.181 163 A CA 1.718 53.999 52.037 0.406 0.000 0.623 163 A CB -1.420 17.759 19.000 0.298 0.000 0.818 163 A HN 0.804 nan 8.150 nan 0.000 0.443 164 V N 1.058 121.062 119.914 0.151 0.000 2.332 164 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 164 V C 2.529 178.656 176.094 0.056 0.000 1.055 164 V CA 2.216 64.568 62.300 0.087 0.000 1.038 164 V CB -0.960 30.900 31.823 0.063 0.000 0.651 164 V HN 0.683 nan 8.190 nan 0.000 0.450 165 N N -0.195 118.534 118.700 0.047 0.000 2.166 165 N HA -0.175 4.564 4.740 -0.000 0.000 0.186 165 N C 1.942 177.447 175.510 -0.009 0.000 1.019 165 N CA 1.390 54.436 53.050 -0.006 0.000 0.856 165 N CB -0.156 38.293 38.487 -0.064 0.000 0.993 165 N HN 0.503 nan 8.380 nan 0.000 0.426 166 Q N 0.091 119.892 119.800 0.002 0.000 2.084 166 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 166 Q C 2.145 178.195 176.000 0.083 0.000 0.978 166 Q CA 1.051 56.867 55.803 0.022 0.000 0.844 166 Q CB -0.331 28.405 28.738 -0.002 0.000 0.898 166 Q HN 0.258 nan 8.270 nan 0.000 0.426 167 V N 1.477 121.424 119.914 0.054 0.000 2.343 167 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 167 V C 2.059 178.077 176.094 -0.127 0.000 1.051 167 V CA 1.855 64.153 62.300 -0.003 0.000 1.036 167 V CB -0.490 31.348 31.823 0.025 0.000 0.654 167 V HN 0.374 nan 8.190 nan 0.000 0.451 168 E N -0.561 119.592 120.200 -0.077 0.000 2.077 168 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 168 E C 2.029 178.567 176.600 -0.104 0.000 0.989 168 E CA 1.658 57.988 56.400 -0.116 0.000 0.800 168 E CB -0.263 29.412 29.700 -0.042 0.000 0.746 168 E HN 0.662 nan 8.360 nan 0.000 0.452 169 F N 1.365 121.230 119.950 -0.142 0.000 2.102 169 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 169 F C 1.922 177.620 175.800 -0.170 0.000 1.105 169 F CA 1.218 59.146 58.000 -0.120 0.000 1.239 169 F CB 0.009 38.987 39.000 -0.037 0.000 0.991 169 F HN -0.094 nan 8.300 nan 0.000 0.474 170 L N 0.253 121.354 121.223 -0.203 0.000 2.093 170 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 170 L C 2.502 179.067 176.870 -0.508 0.000 1.085 170 L CA 1.738 56.416 54.840 -0.269 0.000 0.755 170 L CB -0.857 41.255 42.059 0.088 0.000 0.904 170 L HN 0.298 nan 8.230 nan 0.000 0.435 171 E N 0.147 119.944 120.200 -0.670 0.000 2.051 171 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 171 E C 2.210 178.489 176.600 -0.535 0.000 0.991 171 E CA 1.582 57.399 56.400 -0.971 0.000 0.799 171 E CB 0.105 29.140 29.700 -1.108 0.000 0.748 171 E HN 0.366 nan 8.360 nan 0.000 0.449 172 S N 0.851 116.277 115.700 -0.456 0.000 2.370 172 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 172 S C 1.850 176.197 174.600 -0.422 0.000 1.033 172 S CA 1.182 59.158 58.200 -0.372 0.000 1.011 172 S CB -0.375 62.629 63.200 -0.327 0.000 0.852 172 S HN 0.296 nan 8.310 nan 0.000 0.457 173 L N 0.805 121.686 121.223 -0.569 0.000 2.017 173 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 173 L C 2.035 178.645 176.870 -0.433 0.000 1.073 173 L CA 1.792 56.321 54.840 -0.517 0.000 0.745 173 L CB -1.048 40.672 42.059 -0.564 0.000 0.894 173 L HN 0.368 nan 8.230 nan 0.000 0.432 174 Y N 0.002 119.862 120.300 -0.733 0.000 2.151 174 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 174 Y C 1.989 177.649 175.900 -0.401 0.000 1.166 174 Y CA 2.049 59.695 58.100 -0.757 0.000 1.163 174 Y CB -0.293 37.620 38.460 -0.912 0.000 0.974 174 Y HN 0.228 nan 8.280 nan 0.000 0.511 175 L N 0.705 121.724 121.223 -0.341 0.000 2.591 175 L HA -0.031 4.308 4.340 -0.000 0.000 0.228 175 L C 0.273 176.987 176.870 -0.260 0.000 1.133 175 L CA 0.524 55.183 54.840 -0.302 0.000 0.880 175 L CB -0.474 41.484 42.059 -0.169 0.000 1.033 175 L HN 0.293 nan 8.230 nan 0.000 0.450 176 N N 0.391 118.930 118.700 -0.268 0.000 2.747 176 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 176 N C 0.618 176.034 175.510 -0.157 0.000 1.107 176 N CA 0.926 53.856 53.050 -0.199 0.000 0.707 176 N CB -1.081 37.307 38.487 -0.165 0.000 1.054 176 N HN 0.467 nan 8.380 nan 0.000 0.555 177 K N 0.050 120.345 120.400 -0.176 0.000 2.374 177 K HA 0.232 4.552 4.320 -0.000 0.000 0.196 177 K C 0.897 177.436 176.600 -0.102 0.000 1.023 177 K CA 0.003 56.215 56.287 -0.126 0.000 1.103 177 K CB 0.477 32.901 32.500 -0.128 0.000 0.848 177 K HN 0.209 nan 8.250 nan 0.000 0.528 178 L N 1.247 122.380 121.223 -0.151 0.000 2.473 178 L HA 0.017 4.357 4.340 -0.000 0.000 0.268 178 L C 0.481 177.391 176.870 0.066 0.000 1.215 178 L CA -0.029 54.750 54.840 -0.102 0.000 0.823 178 L CB 0.770 42.623 42.059 -0.345 0.000 1.099 178 L HN -0.029 nan 8.230 nan 0.000 0.483 179 S N 2.026 117.879 115.700 0.254 0.000 4.120 179 S HA 0.463 4.933 4.470 -0.000 0.000 0.215 179 S C 0.056 174.858 174.600 0.337 0.000 1.347 179 S CA -0.328 58.025 58.200 0.254 0.000 0.889 179 S CB -0.503 62.838 63.200 0.235 0.000 1.585 179 S HN 0.624 nan 8.310 nan 0.000 0.447 180 A N 1.575 124.520 122.820 0.208 0.000 2.610 180 A HA 0.759 5.078 4.320 -0.000 0.000 0.291 180 A C 0.044 177.674 177.584 0.076 0.000 1.086 180 A CA -0.928 51.218 52.037 0.181 0.000 0.677 180 A CB 0.522 19.636 19.000 0.191 0.000 1.278 180 A HN 0.557 nan 8.150 nan 0.000 0.414 181 S N 0.383 116.116 115.700 0.055 0.000 2.573 181 S HA 0.143 4.613 4.470 -0.000 0.000 0.277 181 S C 0.972 175.568 174.600 -0.007 0.000 1.346 181 S CA 0.600 58.812 58.200 0.020 0.000 1.034 181 S CB 0.814 64.024 63.200 0.016 0.000 0.879 181 S HN 0.912 nan 8.310 nan 0.000 0.528 182 K N 1.525 121.912 120.400 -0.021 0.000 2.097 182 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 182 K C 1.972 178.550 176.600 -0.037 0.000 1.049 182 K CA 1.683 57.945 56.287 -0.042 0.000 0.933 182 K CB -0.255 32.217 32.500 -0.046 0.000 0.717 182 K HN 0.831 nan 8.250 nan 0.000 0.442 183 E N 0.317 120.503 120.200 -0.025 0.000 2.049 183 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 183 E C 1.844 178.430 176.600 -0.024 0.000 1.007 183 E CA 1.417 57.803 56.400 -0.023 0.000 0.809 183 E CB -0.056 29.633 29.700 -0.018 0.000 0.749 183 E HN 0.348 nan 8.360 nan 0.000 0.450 184 N N 0.629 119.318 118.700 -0.019 0.000 2.188 184 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 184 N C 1.738 177.235 175.510 -0.023 0.000 1.018 184 N CA 0.929 53.969 53.050 -0.017 0.000 0.858 184 N CB -0.138 38.344 38.487 -0.008 0.000 0.989 184 N HN 0.275 nan 8.380 nan 0.000 0.426 185 Q N 0.288 120.065 119.800 -0.039 0.000 2.119 185 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 185 Q C 2.112 178.093 176.000 -0.031 0.000 0.972 185 Q CA 0.757 56.522 55.803 -0.062 0.000 0.847 185 Q CB -0.071 28.602 28.738 -0.108 0.000 0.903 185 Q HN 0.345 nan 8.270 nan 0.000 0.433 186 L N 0.203 121.411 121.223 -0.026 0.000 2.093 186 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 186 L C 2.266 179.149 176.870 0.023 0.000 1.085 186 L CA 0.902 55.742 54.840 -0.001 0.000 0.755 186 L CB -0.313 41.738 42.059 -0.013 0.000 0.904 186 L HN 0.248 nan 8.230 nan 0.000 0.435 187 I N -0.920 119.652 120.570 0.003 0.000 2.163 187 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 187 I C 2.378 178.514 176.117 0.032 0.000 1.085 187 I CA 1.189 62.491 61.300 0.003 0.000 1.347 187 I CB -0.237 37.751 38.000 -0.020 0.000 1.044 187 I HN 0.014 nan 8.210 nan 0.000 0.408 188 V N 0.605 120.539 119.914 0.034 0.000 2.515 188 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 188 V C 2.386 178.538 176.094 0.096 0.000 1.058 188 V CA 1.598 63.929 62.300 0.052 0.000 1.064 188 V CB -0.670 31.170 31.823 0.028 0.000 0.675 188 V HN 0.364 nan 8.190 nan 0.000 0.461 189 K N -0.010 120.467 120.400 0.129 0.000 2.032 189 K HA -0.252 4.067 4.320 -0.000 0.000 0.209 189 K C 2.250 179.016 176.600 0.276 0.000 1.048 189 K CA 1.901 58.340 56.287 0.253 0.000 0.927 189 K CB -0.176 32.470 32.500 0.244 0.000 0.712 189 K HN 0.520 nan 8.250 nan 0.000 0.441 190 E N 0.439 120.738 120.200 0.165 0.000 2.153 190 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 190 E C 1.781 178.407 176.600 0.044 0.000 0.988 190 E CA 0.824 57.284 56.400 0.099 0.000 0.811 190 E CB 0.009 29.749 29.700 0.067 0.000 0.746 190 E HN 0.320 nan 8.360 nan 0.000 0.466 191 A N 0.538 123.392 122.820 0.057 0.000 2.070 191 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 191 A C 1.940 179.534 177.584 0.017 0.000 1.159 191 A CA 0.807 52.870 52.037 0.043 0.000 0.656 191 A CB -0.284 18.752 19.000 0.060 0.000 0.800 191 A HN 0.292 nan 8.150 nan 0.000 0.453 192 L N -0.112 121.120 121.223 0.015 0.000 2.592 192 L HA 0.094 4.433 4.340 -0.000 0.000 0.227 192 L C 0.053 176.816 176.870 -0.178 0.000 1.127 192 L CA -0.410 54.405 54.840 -0.042 0.000 0.884 192 L CB 0.173 42.215 42.059 -0.028 0.000 1.065 192 L HN 0.034 nan 8.230 nan 0.000 0.457 193 V N 0.967 120.719 119.914 -0.270 0.000 2.540 193 V HA -0.059 4.061 4.120 -0.000 0.000 0.297 193 V C 1.414 177.390 176.094 -0.196 0.000 1.024 193 V CA 1.256 63.300 62.300 -0.425 0.000 1.105 193 V CB 0.833 32.437 31.823 -0.364 0.000 0.938 193 V HN 0.503 nan 8.190 nan 0.000 0.482 194 T N 0.552 115.008 114.554 -0.163 0.000 2.969 194 T HA 0.290 4.640 4.350 -0.000 0.000 0.258 194 T C 0.239 174.935 174.700 -0.008 0.000 0.962 194 T CA -0.116 61.963 62.100 -0.035 0.000 0.903 194 T CB 0.429 69.332 68.868 0.057 0.000 1.177 194 T HN 0.604 nan 8.240 nan 0.000 0.511 195 E N 0.223 120.402 120.200 -0.035 0.000 2.290 195 E HA 0.648 4.997 4.350 -0.000 0.000 0.274 195 E C -1.952 174.649 176.600 0.002 0.000 0.889 195 E CA -0.900 55.515 56.400 0.025 0.000 0.760 195 E CB 2.101 31.866 29.700 0.109 0.000 1.206 195 E HN 0.387 nan 8.360 nan 0.000 0.419 196 A N 2.534 125.376 122.820 0.037 0.000 2.398 196 A HA 0.909 5.229 4.320 -0.000 0.000 0.301 196 A C -1.355 176.276 177.584 0.078 0.000 1.041 196 A CA 0.025 52.083 52.037 0.036 0.000 0.711 196 A CB 1.665 20.665 19.000 0.001 0.000 1.240 196 A HN 0.645 nan 8.150 nan 0.000 0.420 197 A N 2.762 125.646 122.820 0.107 0.000 2.594 197 A HA 0.866 5.186 4.320 -0.000 0.000 0.291 197 A C -2.448 175.195 177.584 0.099 0.000 1.105 197 A CA -1.271 50.829 52.037 0.104 0.000 0.694 197 A CB 0.366 19.448 19.000 0.136 0.000 1.291 197 A HN 0.425 nan 8.150 nan 0.000 0.410 198 P HA -0.110 nan 4.420 nan 0.000 0.216 198 P C 0.408 177.761 177.300 0.088 0.000 1.153 198 P CA 1.617 64.759 63.100 0.069 0.000 0.858 198 P CB 0.307 32.039 31.700 0.053 0.000 0.789 199 E N -3.267 117.002 120.200 0.116 0.000 2.789 199 E HA 0.195 4.544 4.350 -0.000 0.000 0.208 199 E C -0.788 175.950 176.600 0.229 0.000 0.988 199 E CA -0.253 56.230 56.400 0.138 0.000 1.092 199 E CB 0.258 30.026 29.700 0.113 0.000 1.066 199 E HN 0.246 nan 8.360 nan 0.000 0.465 200 Y N 0.745 121.077 120.300 0.053 0.000 2.362 200 Y HA 0.406 4.955 4.550 -0.000 0.000 0.326 200 Y C -1.934 173.997 175.900 0.052 0.000 1.083 200 Y CA -1.215 56.919 58.100 0.057 0.000 1.073 200 Y CB 1.248 39.731 38.460 0.037 0.000 1.211 200 Y HN 0.014 nan 8.280 nan 0.000 0.433 201 L N 6.788 127.861 121.223 -0.250 0.000 2.438 201 L HA 0.795 5.135 4.340 -0.000 0.000 0.270 201 L C -1.854 174.854 176.870 -0.270 0.000 0.972 201 L CA -0.707 54.034 54.840 -0.164 0.000 0.831 201 L CB 2.039 44.099 42.059 0.002 0.000 1.273 201 L HN 0.402 nan 8.230 nan 0.000 0.405 202 V N 4.221 123.978 119.914 -0.262 0.000 2.495 202 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 202 V C -0.601 175.271 176.094 -0.369 0.000 1.031 202 V CA -0.628 61.528 62.300 -0.240 0.000 0.871 202 V CB 1.681 33.447 31.823 -0.096 0.000 0.988 202 V HN 0.674 nan 8.190 nan 0.000 0.432 203 H N 3.027 121.723 119.070 -0.623 0.000 2.505 203 H HA 0.732 5.288 4.556 -0.000 0.000 0.338 203 H C -0.231 174.722 175.328 -0.625 0.000 1.057 203 H CA -0.250 55.335 56.048 -0.772 0.000 1.202 203 H CB 2.219 31.021 29.762 -1.600 0.000 1.466 203 H HN 0.792 nan 8.280 nan 0.000 0.499 204 S N 2.845 118.408 115.700 -0.228 0.000 2.615 204 S HA 0.597 5.066 4.470 -0.000 0.000 0.269 204 S C -1.298 173.324 174.600 0.035 0.000 1.161 204 S CA -1.066 57.051 58.200 -0.138 0.000 0.817 204 S CB 3.346 66.577 63.200 0.052 0.000 1.131 204 S HN 0.539 nan 8.310 nan 0.000 0.467 205 K N 0.824 121.285 120.400 0.102 0.000 2.543 205 K HA 0.618 4.938 4.320 -0.000 0.000 0.255 205 K C -0.674 176.152 176.600 0.378 0.000 0.934 205 K CA 0.016 56.417 56.287 0.190 0.000 0.810 205 K CB 1.972 34.508 32.500 0.060 0.000 1.315 205 K HN 1.060 nan 8.250 nan 0.000 0.433 206 T N -0.386 114.401 114.554 0.389 0.000 2.912 206 T HA 0.889 5.239 4.350 -0.000 0.000 0.280 206 T C 0.229 175.141 174.700 0.354 0.000 0.989 206 T CA -0.590 61.773 62.100 0.439 0.000 0.995 206 T CB 1.645 70.694 68.868 0.301 0.000 1.077 206 T HN 0.623 nan 8.240 nan 0.000 0.531 207 G N -0.151 108.921 108.800 0.453 0.000 2.718 207 G HA2 0.591 4.550 3.960 -0.000 0.000 0.295 207 G HA3 0.591 4.550 3.960 -0.000 0.000 0.295 207 G C -2.134 173.110 174.900 0.573 0.000 1.421 207 G CA -0.752 44.633 45.100 0.476 0.000 0.902 207 G HN 0.733 nan 8.290 nan 0.000 0.501 208 F N 2.044 122.173 119.950 0.297 0.000 3.152 208 F HA 0.404 4.931 4.527 -0.000 0.000 0.367 208 F C 0.986 176.901 175.800 0.193 0.000 1.272 208 F CA -1.124 57.008 58.000 0.219 0.000 1.172 208 F CB 1.506 40.603 39.000 0.161 0.000 1.552 208 F HN 0.536 nan 8.300 nan 0.000 0.616 209 S N 2.979 118.704 115.700 0.041 0.000 2.453 209 S HA 0.549 5.019 4.470 -0.000 0.000 0.231 209 S C 0.933 175.307 174.600 -0.377 0.000 1.005 209 S CA 0.673 58.819 58.200 -0.091 0.000 0.949 209 S CB -0.365 62.872 63.200 0.061 0.000 0.774 209 S HN 1.893 nan 8.310 nan 0.000 0.510 210 G N -0.065 108.253 108.800 -0.803 0.000 2.347 210 G HA2 0.101 4.061 3.960 -0.000 0.000 0.341 210 G HA3 0.101 4.061 3.960 -0.000 0.000 0.341 210 G C 0.129 174.864 174.900 -0.276 0.000 1.287 210 G CA -0.157 44.492 45.100 -0.750 0.000 0.984 210 G HN 1.030 nan 8.290 nan 0.000 0.526 211 V N -1.031 118.847 119.914 -0.061 0.000 3.608 211 V HA 0.546 4.666 4.120 -0.000 0.000 0.269 211 V C 2.151 178.275 176.094 0.050 0.000 1.245 211 V CA 1.552 63.910 62.300 0.097 0.000 1.138 211 V CB -0.680 31.217 31.823 0.123 0.000 0.841 211 V HN 2.861 nan 8.190 nan 0.000 0.451 212 G N 1.826 110.630 108.800 0.006 0.000 2.627 212 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.312 212 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.312 212 G C 0.353 175.266 174.900 0.021 0.000 1.299 212 G CA 1.835 46.943 45.100 0.012 0.000 0.989 212 G HN 1.576 nan 8.290 nan 0.000 0.547 213 T N -3.968 110.601 114.554 0.026 0.000 2.883 213 T HA 0.788 5.138 4.350 -0.000 0.000 0.284 213 T C 1.411 176.130 174.700 0.031 0.000 1.041 213 T CA 1.040 63.156 62.100 0.025 0.000 1.007 213 T CB 1.306 70.186 68.868 0.020 0.000 1.220 213 T HN 1.827 nan 8.240 nan 0.000 0.552 214 E N 0.526 120.743 120.200 0.027 0.000 2.106 214 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 214 E C 2.236 178.853 176.600 0.028 0.000 0.984 214 E CA 1.944 58.361 56.400 0.028 0.000 0.806 214 E CB -1.214 28.500 29.700 0.023 0.000 0.750 214 E HN 0.654 nan 8.360 nan 0.000 0.458 215 S N 0.377 116.092 115.700 0.025 0.000 2.406 215 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 215 S C 0.746 175.364 174.600 0.029 0.000 1.030 215 S CA 0.674 58.888 58.200 0.024 0.000 0.958 215 S CB 0.080 63.292 63.200 0.019 0.000 0.811 215 S HN 0.598 nan 8.310 nan 0.000 0.489 216 N N 1.896 120.614 118.700 0.031 0.000 2.851 216 N HA 0.292 5.032 4.740 -0.000 0.000 0.248 216 N C -3.031 172.505 175.510 0.044 0.000 1.221 216 N CA -1.222 51.851 53.050 0.038 0.000 0.847 216 N CB 1.722 40.227 38.487 0.031 0.000 1.150 216 N HN 0.231 nan 8.380 nan 0.000 0.507 217 P HA 0.163 nan 4.420 nan 0.000 0.274 217 P C 0.519 177.859 177.300 0.067 0.000 1.237 217 P CA -0.115 63.020 63.100 0.058 0.000 0.793 217 P CB 0.877 32.611 31.700 0.057 0.000 0.977 218 G N -0.221 108.623 108.800 0.073 0.000 2.553 218 G HA2 0.439 4.399 3.960 -0.000 0.000 0.278 218 G HA3 0.439 4.399 3.960 -0.000 0.000 0.278 218 G C -0.895 174.054 174.900 0.082 0.000 1.349 218 G CA -0.408 44.737 45.100 0.075 0.000 1.037 218 G HN 0.497 nan 8.290 nan 0.000 0.508 219 V N -0.971 118.999 119.914 0.093 0.000 2.789 219 V HA 0.797 4.916 4.120 -0.000 0.000 0.311 219 V C -0.335 175.835 176.094 0.126 0.000 1.073 219 V CA -0.262 62.026 62.300 -0.021 0.000 0.921 219 V CB 1.677 33.405 31.823 -0.159 0.000 1.009 219 V HN 1.319 nan 8.190 nan 0.000 0.426 220 A N 5.204 128.044 122.820 0.033 0.000 2.365 220 A HA 0.922 5.242 4.320 -0.000 0.000 0.318 220 A C -1.700 175.962 177.584 0.131 0.000 1.091 220 A CA -0.572 51.597 52.037 0.220 0.000 0.763 220 A CB 1.172 20.285 19.000 0.188 0.000 1.248 220 A HN 0.900 nan 8.150 nan 0.000 0.442 221 W N -0.051 121.441 121.300 0.321 0.000 2.864 221 W HA 0.655 5.315 4.660 -0.001 0.000 0.343 221 W C -1.129 175.706 176.519 0.528 0.000 1.109 221 W CA -0.004 57.576 57.345 0.391 0.000 1.192 221 W CB 1.864 31.511 29.460 0.312 0.000 1.426 221 W HN 0.718 nan 8.180 nan 0.000 0.529 222 W N 4.165 125.882 121.300 0.696 0.000 2.884 222 W HA 0.599 5.259 4.660 -0.001 0.000 0.336 222 W C -1.616 175.283 176.519 0.633 0.000 1.038 222 W CA -1.515 56.152 57.345 0.538 0.000 1.247 222 W CB 0.944 30.637 29.460 0.388 0.000 1.351 222 W HN 0.315 nan 8.180 nan 0.000 0.446 223 V N 4.310 124.305 119.914 0.135 0.000 3.040 223 V HA 1.092 5.211 4.120 -0.000 0.000 0.312 223 V C -0.126 175.491 176.094 -0.795 0.000 1.115 223 V CA -0.138 62.019 62.300 -0.240 0.000 0.998 223 V CB 1.324 33.132 31.823 -0.026 0.000 1.042 223 V HN 1.304 nan 8.190 nan 0.000 0.433 224 G N 1.589 109.630 108.800 -1.265 0.000 2.367 224 G HA2 0.473 4.433 3.960 -0.000 0.000 0.272 224 G HA3 0.473 4.433 3.960 -0.000 0.000 0.272 224 G C -1.826 172.628 174.900 -0.744 0.000 1.271 224 G CA -0.045 44.487 45.100 -0.946 0.000 0.893 224 G HN 2.281 nan 8.290 nan 0.000 0.485 225 W N -0.926 120.126 121.300 -0.415 0.000 3.118 225 W HA 0.772 5.432 4.660 -0.000 0.000 0.328 225 W C -1.439 175.061 176.519 -0.031 0.000 1.239 225 W CA -1.424 55.784 57.345 -0.228 0.000 1.176 225 W CB 1.372 30.575 29.460 -0.429 0.000 1.433 225 W HN 0.551 nan 8.180 nan 0.000 0.562 226 V N 2.271 122.282 119.914 0.162 0.000 2.487 226 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 226 V C -0.550 175.564 176.094 0.033 0.000 1.028 226 V CA -0.972 61.340 62.300 0.020 0.000 0.860 226 V CB 1.445 33.283 31.823 0.025 0.000 0.991 226 V HN 0.621 nan 8.190 nan 0.000 0.427 227 E N 3.858 124.038 120.200 -0.032 0.000 2.081 227 E HA 0.428 4.777 4.350 -0.000 0.000 0.276 227 E C -0.607 175.986 176.600 -0.011 0.000 0.950 227 E CA -0.514 55.897 56.400 0.019 0.000 0.776 227 E CB 1.884 31.657 29.700 0.121 0.000 1.094 227 E HN 0.497 nan 8.360 nan 0.000 0.402 228 K N 4.282 124.754 120.400 0.120 0.000 2.450 228 K HA 0.151 4.471 4.320 -0.000 0.000 0.257 228 K C -0.285 176.428 176.600 0.187 0.000 0.953 228 K CA -0.138 56.294 56.287 0.243 0.000 0.844 228 K CB 0.820 33.560 32.500 0.400 0.000 1.103 228 K HN 0.599 nan 8.250 nan 0.000 0.429 229 E N 0.307 120.605 120.200 0.164 0.000 3.289 229 E HA -0.337 4.013 4.350 -0.000 0.000 0.386 229 E C 0.126 176.777 176.600 0.086 0.000 1.526 229 E CA 2.271 58.739 56.400 0.114 0.000 1.519 229 E CB -1.069 28.696 29.700 0.108 0.000 1.657 229 E HN 0.803 nan 8.360 nan 0.000 0.479 230 T N -0.945 113.647 114.554 0.064 0.000 3.186 230 T HA 0.359 4.709 4.350 -0.000 0.000 0.257 230 T C -0.020 174.682 174.700 0.004 0.000 1.029 230 T CA 0.290 62.414 62.100 0.041 0.000 0.916 230 T CB 0.394 69.282 68.868 0.034 0.000 1.041 230 T HN 0.237 nan 8.240 nan 0.000 0.562 231 E N 0.772 120.963 120.200 -0.015 0.000 2.222 231 E HA 0.641 4.990 4.350 -0.000 0.000 0.267 231 E C -1.340 175.114 176.600 -0.243 0.000 0.963 231 E CA -1.007 55.302 56.400 -0.153 0.000 0.837 231 E CB 2.042 31.632 29.700 -0.182 0.000 1.183 231 E HN 0.104 nan 8.360 nan 0.000 0.403 232 V N 4.184 123.809 119.914 -0.480 0.000 2.735 232 V HA 0.575 4.694 4.120 -0.000 0.000 0.310 232 V C -1.776 173.808 176.094 -0.851 0.000 1.061 232 V CA -0.506 61.432 62.300 -0.603 0.000 0.913 232 V CB 1.093 32.428 31.823 -0.812 0.000 1.005 232 V HN 0.683 nan 8.190 nan 0.000 0.428 233 Y N 5.571 125.607 120.300 -0.440 0.000 2.361 233 Y HA 0.644 5.194 4.550 -0.001 0.000 0.337 233 Y C -0.466 175.233 175.900 -0.334 0.000 0.965 233 Y CA -0.649 57.297 58.100 -0.257 0.000 1.091 233 Y CB 1.843 40.294 38.460 -0.014 0.000 1.182 233 Y HN 0.563 nan 8.280 nan 0.000 0.450 234 F N 4.600 124.649 119.950 0.166 0.000 2.422 234 F HA 0.625 5.152 4.527 -0.001 0.000 0.333 234 F C -0.336 175.567 175.800 0.172 0.000 1.095 234 F CA -1.053 57.005 58.000 0.097 0.000 1.038 234 F CB 1.048 40.014 39.000 -0.056 0.000 1.156 234 F HN 0.345 nan 8.300 nan 0.000 0.483 235 F N 0.671 120.743 119.950 0.202 0.000 2.613 235 F HA 0.940 5.467 4.527 -0.001 0.000 0.310 235 F C -1.420 174.464 175.800 0.140 0.000 1.085 235 F CA -1.664 56.380 58.000 0.073 0.000 0.945 235 F CB 1.436 40.501 39.000 0.108 0.000 1.298 235 F HN 0.609 nan 8.300 nan 0.000 0.455 236 A N 2.752 125.796 122.820 0.374 0.000 2.488 236 A HA 0.739 5.059 4.320 -0.000 0.000 0.295 236 A C -2.438 175.567 177.584 0.702 0.000 1.045 236 A CA -0.486 51.834 52.037 0.471 0.000 0.703 236 A CB 1.054 20.262 19.000 0.347 0.000 1.271 236 A HN 1.052 nan 8.150 nan 0.000 0.400 237 F N 3.155 123.514 119.950 0.682 0.000 2.556 237 F HA 0.714 5.241 4.527 -0.001 0.000 0.314 237 F C -0.545 175.452 175.800 0.329 0.000 1.106 237 F CA -0.464 57.891 58.000 0.592 0.000 0.911 237 F CB 2.006 41.381 39.000 0.625 0.000 1.190 237 F HN 0.795 nan 8.300 nan 0.000 0.448 238 N N 5.269 123.559 118.700 -0.683 0.000 2.416 238 N HA 0.723 5.463 4.740 -0.000 0.000 0.276 238 N C -1.624 173.303 175.510 -0.972 0.000 1.261 238 N CA -0.876 51.647 53.050 -0.878 0.000 0.790 238 N CB 2.039 39.609 38.487 -1.528 0.000 1.554 238 N HN 0.767 nan 8.380 nan 0.000 0.481 239 M N -1.417 117.826 119.600 -0.595 0.000 2.520 239 M HA 0.573 5.053 4.480 -0.000 0.000 0.280 239 M C -1.973 174.186 176.300 -0.235 0.000 1.232 239 M CA -0.850 54.252 55.300 -0.330 0.000 0.892 239 M CB 2.074 34.669 32.600 -0.008 0.000 1.728 239 M HN 0.186 nan 8.290 nan 0.000 0.475 240 D N 2.467 122.780 120.400 -0.146 0.000 2.389 240 D HA 0.572 5.212 4.640 -0.000 0.000 0.247 240 D C -1.023 175.285 176.300 0.014 0.000 1.128 240 D CA 0.304 54.267 54.000 -0.062 0.000 0.884 240 D CB 1.765 42.555 40.800 -0.017 0.000 1.194 240 D HN 0.698 nan 8.370 nan 0.000 0.441 241 I N 1.198 121.804 120.570 0.060 0.000 2.571 241 I HA 0.153 4.322 4.170 -0.000 0.000 0.289 241 I C -0.900 175.292 176.117 0.125 0.000 1.115 241 I CA -0.553 60.808 61.300 0.102 0.000 1.045 241 I CB 1.768 39.858 38.000 0.150 0.000 1.238 241 I HN 0.189 nan 8.210 nan 0.000 0.424 242 D N 4.095 124.552 120.400 0.095 0.000 2.520 242 D HA 0.165 4.805 4.640 -0.000 0.000 0.223 242 D C -0.455 175.896 176.300 0.085 0.000 1.186 242 D CA 0.001 54.054 54.000 0.088 0.000 0.821 242 D CB 0.182 41.017 40.800 0.059 0.000 1.072 242 D HN 0.340 nan 8.370 nan 0.000 0.518 243 N N 0.770 119.519 118.700 0.082 0.000 2.500 243 N HA 0.096 4.835 4.740 -0.000 0.000 0.291 243 N C 0.155 175.690 175.510 0.042 0.000 1.092 243 N CA -0.306 52.779 53.050 0.058 0.000 0.890 243 N CB 2.106 40.609 38.487 0.027 0.000 1.466 243 N HN -0.046 nan 8.380 nan 0.000 0.507 244 E N 1.329 121.568 120.200 0.066 0.000 2.267 244 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 244 E C 1.060 177.606 176.600 -0.091 0.000 0.998 244 E CA 1.538 57.939 56.400 0.002 0.000 0.830 244 E CB 0.270 30.021 29.700 0.085 0.000 0.751 244 E HN 0.713 nan 8.360 nan 0.000 0.491 245 S N 0.068 115.736 115.700 -0.052 0.000 2.474 245 S HA -0.076 4.393 4.470 -0.000 0.000 0.235 245 S C 1.526 176.071 174.600 -0.092 0.000 0.997 245 S CA 0.569 58.728 58.200 -0.068 0.000 0.949 245 S CB 0.026 63.200 63.200 -0.044 0.000 0.766 245 S HN 0.111 nan 8.310 nan 0.000 0.517 246 K N 0.477 120.822 120.400 -0.092 0.000 2.444 246 K HA 0.267 4.587 4.320 -0.000 0.000 0.193 246 K C 1.546 178.060 176.600 -0.143 0.000 1.024 246 K CA -0.075 56.156 56.287 -0.095 0.000 1.077 246 K CB -0.360 32.109 32.500 -0.051 0.000 0.833 246 K HN 0.309 nan 8.250 nan 0.000 0.517 247 L N 2.420 123.513 121.223 -0.216 0.000 2.013 247 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 247 L C -1.105 175.623 176.870 -0.238 0.000 1.073 247 L CA 2.017 56.677 54.840 -0.301 0.000 0.753 247 L CB -1.196 40.589 42.059 -0.457 0.000 0.890 247 L HN 0.054 nan 8.230 nan 0.000 0.432 248 P HA -0.154 nan 4.420 nan 0.000 0.223 248 P C 1.954 179.085 177.300 -0.282 0.000 1.144 248 P CA 1.162 64.114 63.100 -0.245 0.000 0.783 248 P CB -0.103 31.471 31.700 -0.210 0.000 0.771 249 L N -0.241 120.839 121.223 -0.238 0.000 2.265 249 L HA -0.135 4.204 4.340 -0.000 0.000 0.215 249 L C 2.651 179.284 176.870 -0.395 0.000 1.117 249 L CA 1.115 55.790 54.840 -0.275 0.000 0.782 249 L CB -0.757 41.201 42.059 -0.168 0.000 0.914 249 L HN 0.084 nan 8.230 nan 0.000 0.441 250 R N 0.285 120.615 120.500 -0.283 0.000 2.241 250 R HA -0.136 4.204 4.340 -0.000 0.000 0.224 250 R C 1.688 177.679 176.300 -0.514 0.000 1.101 250 R CA 1.092 57.030 56.100 -0.269 0.000 0.995 250 R CB -0.164 30.180 30.300 0.074 0.000 0.870 250 R HN 0.346 nan 8.270 nan 0.000 0.463 251 K N 0.537 120.560 120.400 -0.629 0.000 2.329 251 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 251 K C 2.221 178.399 176.600 -0.703 0.000 1.085 251 K CA 0.871 56.602 56.287 -0.926 0.000 0.961 251 K CB 0.481 32.308 32.500 -1.122 0.000 0.971 251 K HN 0.249 nan 8.250 nan 0.000 0.502 252 S N 1.463 116.830 115.700 -0.556 0.000 2.383 252 S HA -0.068 4.401 4.470 -0.000 0.000 0.227 252 S C 2.095 176.397 174.600 -0.496 0.000 1.026 252 S CA 0.691 58.621 58.200 -0.450 0.000 0.981 252 S CB -0.470 62.523 63.200 -0.345 0.000 0.818 252 S HN 0.131 nan 8.310 nan 0.000 0.472 253 I N 2.583 122.778 120.570 -0.626 0.000 2.142 253 I HA -0.053 4.117 4.170 -0.000 0.000 0.240 253 I C -0.742 174.888 176.117 -0.811 0.000 1.078 253 I CA 1.021 61.893 61.300 -0.713 0.000 1.343 253 I CB -1.222 36.273 38.000 -0.842 0.000 1.046 253 I HN 0.267 nan 8.210 nan 0.000 0.405 254 P HA -0.111 nan 4.420 nan 0.000 0.217 254 P C 1.634 178.484 177.300 -0.751 0.000 1.150 254 P CA 1.540 63.935 63.100 -1.174 0.000 0.832 254 P CB -0.172 31.059 31.700 -0.782 0.000 0.787 255 T N -0.029 114.247 114.554 -0.463 0.000 2.708 255 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 255 T C 1.686 176.193 174.700 -0.321 0.000 1.037 255 T CA 1.378 63.294 62.100 -0.306 0.000 1.146 255 T CB -0.529 68.181 68.868 -0.264 0.000 0.865 255 T HN 0.234 nan 8.240 nan 0.000 0.435 256 K N 0.533 120.719 120.400 -0.357 0.000 2.063 256 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 256 K C 2.246 178.662 176.600 -0.307 0.000 1.048 256 K CA 1.167 57.279 56.287 -0.292 0.000 0.928 256 K CB -0.353 31.980 32.500 -0.278 0.000 0.713 256 K HN 0.348 nan 8.250 nan 0.000 0.442 257 I N 0.853 121.153 120.570 -0.450 0.000 2.179 257 I HA -0.293 3.876 4.170 -0.000 0.000 0.242 257 I C 2.517 178.409 176.117 -0.374 0.000 1.088 257 I CA 1.306 62.297 61.300 -0.516 0.000 1.357 257 I CB -0.183 37.306 38.000 -0.851 0.000 1.051 257 I HN 0.195 nan 8.210 nan 0.000 0.409 258 M N -0.068 119.324 119.600 -0.348 0.000 2.117 258 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 258 M C 2.179 178.377 176.300 -0.169 0.000 1.065 258 M CA 1.788 56.957 55.300 -0.218 0.000 1.114 258 M CB -0.430 32.041 32.600 -0.215 0.000 1.361 258 M HN 0.191 nan 8.290 nan 0.000 0.408 259 E N 0.103 120.201 120.200 -0.169 0.000 2.110 259 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 259 E C 2.028 178.572 176.600 -0.093 0.000 0.988 259 E CA 1.699 58.023 56.400 -0.126 0.000 0.804 259 E CB -0.156 29.465 29.700 -0.131 0.000 0.745 259 E HN 0.537 nan 8.360 nan 0.000 0.458 260 S N 0.882 116.526 115.700 -0.094 0.000 2.447 260 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 260 S C 1.592 176.202 174.600 0.016 0.000 1.006 260 S CA 0.758 58.938 58.200 -0.033 0.000 0.957 260 S CB 0.038 63.227 63.200 -0.020 0.000 0.773 260 S HN 0.114 nan 8.310 nan 0.000 0.507 261 E N 0.736 120.937 120.200 0.000 0.000 2.479 261 E HA 0.216 4.565 4.350 -0.000 0.000 0.193 261 E C 1.347 177.945 176.600 -0.004 0.000 1.049 261 E CA 0.527 56.954 56.400 0.045 0.000 0.870 261 E CB 0.082 29.822 29.700 0.067 0.000 0.944 261 E HN 0.732 nan 8.360 nan 0.000 0.492 262 G N 1.763 110.544 108.800 -0.033 0.000 2.157 262 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 262 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 262 G C 0.395 175.260 174.900 -0.059 0.000 0.979 262 G CA 0.025 45.106 45.100 -0.032 0.000 0.650 262 G HN 0.288 nan 8.290 nan 0.000 0.529 263 I N 1.275 121.772 120.570 -0.121 0.000 2.260 263 I HA 0.600 4.770 4.170 -0.000 0.000 0.297 263 I C 0.447 176.547 176.117 -0.027 0.000 1.143 263 I CA -0.080 61.144 61.300 -0.126 0.000 1.271 263 I CB 0.281 38.078 38.000 -0.340 0.000 1.461 263 I HN 0.276 nan 8.210 nan 0.000 0.530 264 I N 3.224 123.762 120.570 -0.053 0.000 2.984 264 I HA 0.620 4.790 4.170 -0.000 0.000 0.303 264 I C 0.180 175.874 176.117 -0.705 0.000 1.381 264 I CA -0.536 60.604 61.300 -0.267 0.000 0.988 264 I CB 2.063 39.949 38.000 -0.191 0.000 1.307 264 I HN 0.438 nan 8.210 nan 0.000 0.460 265 G N 0.000 108.127 108.800 -1.121 0.000 5.446 265 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 265 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 265 G CA 0.000 44.438 45.100 -1.103 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925