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 3g8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVAHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 1.720 122.946 121.223 0.005 0.000 2.615 2 L HA -0.103 4.235 4.340 -0.004 0.000 0.284 2 L C 1.270 178.150 176.870 0.016 0.000 1.237 2 L CA 0.341 55.188 54.840 0.012 0.000 0.905 2 L CB -0.232 41.835 42.059 0.014 0.000 1.149 2 L HN 0.793 nan 8.230 nan 0.000 0.499 3 D N 2.379 122.790 120.400 0.019 0.000 2.117 3 D HA -0.105 4.533 4.640 -0.004 0.000 0.198 3 D C 0.550 176.865 176.300 0.025 0.000 0.982 3 D CA 1.469 55.481 54.000 0.020 0.000 0.828 3 D CB 0.365 41.176 40.800 0.019 0.000 0.967 3 D HN 0.507 nan 8.370 nan 0.000 0.464 4 K N -0.401 120.021 120.400 0.036 0.000 2.570 4 K HA 0.337 4.655 4.320 -0.004 0.000 0.256 4 K C -1.644 174.988 176.600 0.052 0.000 0.939 4 K CA -0.796 55.515 56.287 0.041 0.000 0.833 4 K CB 1.104 33.631 32.500 0.045 0.000 1.318 4 K HN 0.175 nan 8.250 nan 0.000 0.433 5 I N 0.347 120.942 120.570 0.041 0.000 2.785 5 I HA 0.554 4.722 4.170 -0.004 0.000 0.302 5 I C -1.040 175.092 176.117 0.025 0.000 1.069 5 I CA -1.102 60.220 61.300 0.037 0.000 1.045 5 I CB 2.183 40.202 38.000 0.033 0.000 1.236 5 I HN 0.181 nan 8.210 nan 0.000 0.429 6 V N 5.823 125.740 119.914 0.005 0.000 2.498 6 V HA 0.321 4.439 4.120 -0.004 0.000 0.279 6 V C 0.306 176.410 176.094 0.017 0.000 1.048 6 V CA -0.252 62.048 62.300 0.001 0.000 0.967 6 V CB 1.270 33.068 31.823 -0.042 0.000 0.988 6 V HN 0.506 nan 8.190 nan 0.000 0.473 7 I N 4.627 125.209 120.570 0.020 0.000 2.282 7 I HA 0.334 4.502 4.170 -0.004 0.000 0.290 7 I C 0.875 176.984 176.117 -0.014 0.000 1.090 7 I CA -0.078 61.210 61.300 -0.020 0.000 1.231 7 I CB 1.048 39.010 38.000 -0.063 0.000 1.434 7 I HN 0.677 nan 8.210 nan 0.000 0.487 8 A N 6.161 128.983 122.820 0.003 0.000 3.118 8 A HA 0.348 4.666 4.320 -0.004 0.000 0.256 8 A C 0.151 177.677 177.584 -0.096 0.000 1.667 8 A CA 0.021 52.060 52.037 0.003 0.000 1.338 8 A CB -0.564 18.491 19.000 0.092 0.000 1.127 8 A HN 0.773 nan 8.150 nan 0.000 0.634 9 N N 0.103 118.682 118.700 -0.202 0.000 3.449 9 N HA 0.439 5.176 4.740 -0.004 0.000 0.312 9 N C -0.955 174.213 175.510 -0.570 0.000 1.557 9 N CA -0.360 52.433 53.050 -0.428 0.000 0.864 9 N CB 1.274 39.558 38.487 -0.339 0.000 1.799 9 N HN 0.658 nan 8.380 nan 0.000 0.554 10 R N -1.003 119.106 120.500 -0.653 0.000 2.781 10 R HA 0.685 5.023 4.340 -0.004 0.000 0.268 10 R C 0.487 176.453 176.300 -0.556 0.000 1.047 10 R CA -0.049 55.691 56.100 -0.601 0.000 0.925 10 R CB 0.174 29.948 30.300 -0.876 0.000 1.246 10 R HN 0.689 nan 8.270 nan 0.000 0.456 11 G N 1.002 109.450 108.800 -0.587 0.000 2.564 11 G HA2 -0.457 3.501 3.960 -0.004 0.000 0.273 11 G HA3 -0.457 3.501 3.960 -0.004 0.000 0.273 11 G C 0.647 175.137 174.900 -0.684 0.000 1.242 11 G CA 1.044 45.555 45.100 -0.981 0.000 0.951 11 G HN 1.020 nan 8.290 nan 0.000 0.564 12 E N -0.364 119.638 120.200 -0.330 0.000 2.106 12 E HA 0.045 4.393 4.350 -0.004 0.000 0.192 12 E C 2.479 178.969 176.600 -0.184 0.000 0.984 12 E CA 2.013 58.361 56.400 -0.087 0.000 0.806 12 E CB -0.166 29.543 29.700 0.015 0.000 0.750 12 E HN 0.775 nan 8.360 nan 0.000 0.458 13 I N 0.946 121.355 120.570 -0.267 0.000 2.315 13 I HA -0.057 4.111 4.170 -0.004 0.000 0.248 13 I C 2.215 178.075 176.117 -0.429 0.000 1.117 13 I CA 1.265 62.351 61.300 -0.356 0.000 1.404 13 I CB -0.672 36.874 38.000 -0.758 0.000 1.071 13 I HN 0.243 nan 8.210 nan 0.000 0.419 14 A N 0.002 122.493 122.820 -0.548 0.000 1.902 14 A HA -0.186 4.131 4.320 -0.004 0.000 0.217 14 A C 2.218 179.484 177.584 -0.530 0.000 1.181 14 A CA 1.863 53.468 52.037 -0.720 0.000 0.623 14 A CB -1.054 17.141 19.000 -1.342 0.000 0.818 14 A HN 0.479 nan 8.150 nan 0.000 0.443 15 L N -0.203 120.805 121.223 -0.358 0.000 2.056 15 L HA -0.075 4.263 4.340 -0.004 0.000 0.207 15 L C 2.377 179.179 176.870 -0.113 0.000 1.078 15 L CA 2.404 57.167 54.840 -0.128 0.000 0.749 15 L CB -0.699 41.331 42.059 -0.048 0.000 0.901 15 L HN 0.421 nan 8.230 nan 0.000 0.433 16 R N 0.107 120.526 120.500 -0.134 0.000 2.096 16 R HA -0.170 4.168 4.340 -0.004 0.000 0.240 16 R C 2.129 178.360 176.300 -0.115 0.000 1.139 16 R CA 2.336 58.387 56.100 -0.083 0.000 0.952 16 R CB -0.797 29.488 30.300 -0.025 0.000 0.854 16 R HN 0.530 nan 8.270 nan 0.000 0.436 17 I N 0.129 120.570 120.570 -0.215 0.000 2.252 17 I HA -0.208 3.959 4.170 -0.004 0.000 0.245 17 I C 2.312 178.347 176.117 -0.138 0.000 1.102 17 I CA 0.980 62.130 61.300 -0.249 0.000 1.385 17 I CB -0.279 37.451 38.000 -0.450 0.000 1.064 17 I HN 0.234 nan 8.210 nan 0.000 0.414 18 L N 0.871 122.027 121.223 -0.111 0.000 2.042 18 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 18 L C 2.798 179.654 176.870 -0.024 0.000 1.076 18 L CA 1.672 56.489 54.840 -0.038 0.000 0.749 18 L CB -0.298 41.769 42.059 0.012 0.000 0.893 18 L HN 0.101 nan 8.230 nan 0.000 0.432 19 R N -0.373 120.111 120.500 -0.027 0.000 2.081 19 R HA -0.142 4.196 4.340 -0.004 0.000 0.235 19 R C 2.333 178.628 176.300 -0.009 0.000 1.131 19 R CA 1.312 57.406 56.100 -0.011 0.000 0.960 19 R CB -0.612 29.684 30.300 -0.006 0.000 0.856 19 R HN 0.556 nan 8.270 nan 0.000 0.436 20 A N 0.687 123.496 122.820 -0.019 0.000 1.902 20 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 20 A C 2.436 180.016 177.584 -0.007 0.000 1.181 20 A CA 1.439 53.470 52.037 -0.011 0.000 0.623 20 A CB -0.828 18.162 19.000 -0.017 0.000 0.818 20 A HN 0.449 nan 8.150 nan 0.000 0.443 21 C N -0.488 118.805 119.300 -0.012 0.000 2.413 21 C HA -0.112 4.345 4.460 -0.004 0.000 0.276 21 C C 2.736 177.727 174.990 0.002 0.000 1.236 21 C CA 1.310 60.327 59.018 -0.002 0.000 1.735 21 C CB -0.987 26.751 27.740 -0.003 0.000 2.031 21 C HN 0.581 nan 8.230 nan 0.000 0.474 22 K N 0.420 120.820 120.400 0.001 0.000 2.063 22 K HA -0.203 4.114 4.320 -0.004 0.000 0.208 22 K C 2.077 178.679 176.600 0.004 0.000 1.048 22 K CA 1.349 57.638 56.287 0.003 0.000 0.928 22 K CB -0.397 32.105 32.500 0.004 0.000 0.713 22 K HN 0.602 nan 8.250 nan 0.000 0.442 23 E N 0.785 120.988 120.200 0.004 0.000 2.110 23 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 23 E C 1.712 178.315 176.600 0.005 0.000 0.988 23 E CA 0.833 57.237 56.400 0.006 0.000 0.804 23 E CB 0.095 29.799 29.700 0.006 0.000 0.745 23 E HN 0.236 nan 8.360 nan 0.000 0.458 24 L N -0.696 120.530 121.223 0.004 0.000 2.591 24 L HA 0.160 4.498 4.340 -0.004 0.000 0.228 24 L C 1.260 178.133 176.870 0.005 0.000 1.133 24 L CA 0.366 55.209 54.840 0.004 0.000 0.880 24 L CB 0.283 42.345 42.059 0.004 0.000 1.033 24 L HN 0.312 nan 8.230 nan 0.000 0.450 25 G N 1.220 110.023 108.800 0.005 0.000 2.176 25 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.252 25 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.252 25 G C 0.137 175.041 174.900 0.007 0.000 1.024 25 G CA -0.103 45.001 45.100 0.006 0.000 0.755 25 G HN 0.318 nan 8.290 nan 0.000 0.507 26 I N 0.475 121.050 120.570 0.008 0.000 2.371 26 I HA 0.261 4.429 4.170 -0.004 0.000 0.290 26 I C 0.923 177.048 176.117 0.013 0.000 1.028 26 I CA -0.556 60.751 61.300 0.011 0.000 1.345 26 I CB 0.996 39.004 38.000 0.012 0.000 1.407 26 I HN -0.017 nan 8.210 nan 0.000 0.501 27 K N 4.112 124.521 120.400 0.016 0.000 2.326 27 K HA 0.245 4.563 4.320 -0.004 0.000 0.275 27 K C 0.060 176.673 176.600 0.020 0.000 1.018 27 K CA -0.177 56.121 56.287 0.017 0.000 0.962 27 K CB 0.641 33.152 32.500 0.019 0.000 0.953 27 K HN 0.682 nan 8.250 nan 0.000 0.475 28 T N -1.745 112.821 114.554 0.020 0.000 2.823 28 T HA 0.475 4.823 4.350 -0.004 0.000 0.279 28 T C -0.399 174.318 174.700 0.029 0.000 0.998 28 T CA -0.952 61.163 62.100 0.026 0.000 0.994 28 T CB 1.250 70.135 68.868 0.029 0.000 0.960 28 T HN 0.135 nan 8.240 nan 0.000 0.448 29 V N 2.297 122.231 119.914 0.034 0.000 2.378 29 V HA 0.691 4.809 4.120 -0.004 0.000 0.288 29 V C 0.321 176.448 176.094 0.055 0.000 1.016 29 V CA -1.031 61.289 62.300 0.034 0.000 0.840 29 V CB 1.102 32.939 31.823 0.024 0.000 0.994 29 V HN 1.243 nan 8.190 nan 0.000 0.431 30 A N 5.469 128.328 122.820 0.064 0.000 2.294 30 A HA 0.681 4.998 4.320 -0.004 0.000 0.316 30 A C -0.037 177.621 177.584 0.124 0.000 1.359 30 A CA -0.452 51.653 52.037 0.112 0.000 0.956 30 A CB 0.532 19.517 19.000 -0.025 0.000 1.155 30 A HN 1.178 nan 8.150 nan 0.000 0.544 31 V N 2.303 122.279 119.914 0.103 0.000 2.498 31 V HA 0.762 4.880 4.120 -0.004 0.000 0.279 31 V C -0.303 175.849 176.094 0.097 0.000 1.048 31 V CA -0.245 62.059 62.300 0.006 0.000 0.967 31 V CB 0.120 31.913 31.823 -0.051 0.000 0.988 31 V HN 1.084 nan 8.190 nan 0.000 0.473 32 H N 1.483 120.523 119.070 -0.051 0.000 3.016 32 H HA 0.792 5.346 4.556 -0.004 0.000 0.362 32 H C -0.153 175.037 175.328 -0.231 0.000 1.233 32 H CA -0.185 55.842 56.048 -0.036 0.000 1.124 32 H CB 1.086 30.867 29.762 0.032 0.000 1.850 32 H HN 0.902 nan 8.280 nan 0.000 0.549 33 S N 0.421 116.005 115.700 -0.194 0.000 2.624 33 S HA 0.109 4.577 4.470 -0.004 0.000 0.263 33 S C 1.297 175.958 174.600 0.102 0.000 1.287 33 S CA -0.124 57.965 58.200 -0.184 0.000 0.990 33 S CB 0.866 63.989 63.200 -0.129 0.000 0.950 33 S HN 1.075 nan 8.310 nan 0.000 0.561 34 S N 0.464 116.172 115.700 0.014 0.000 2.440 34 S HA -0.076 4.391 4.470 -0.004 0.000 0.238 34 S C 1.658 176.326 174.600 0.113 0.000 1.010 34 S CA 0.669 58.908 58.200 0.065 0.000 0.972 34 S CB -0.993 62.201 63.200 -0.010 0.000 0.774 34 S HN 1.140 nan 8.310 nan 0.000 0.501 35 A N 0.675 123.576 122.820 0.136 0.000 2.218 35 A HA 0.221 4.539 4.320 -0.004 0.000 0.209 35 A C 1.183 178.936 177.584 0.282 0.000 1.168 35 A CA 0.513 52.682 52.037 0.221 0.000 0.804 35 A CB 0.018 19.190 19.000 0.287 0.000 0.834 35 A HN 0.394 nan 8.150 nan 0.000 0.482 36 D N -0.774 119.785 120.400 0.265 0.000 2.501 36 D HA 0.159 4.796 4.640 -0.004 0.000 0.226 36 D C 1.440 177.740 176.300 0.001 0.000 1.198 36 D CA -0.053 54.080 54.000 0.222 0.000 0.830 36 D CB 0.091 41.056 40.800 0.275 0.000 1.014 36 D HN 0.340 nan 8.370 nan 0.000 0.496 37 R N 0.273 120.736 120.500 -0.062 0.000 2.152 37 R HA -0.064 4.274 4.340 -0.004 0.000 0.232 37 R C 0.370 176.583 176.300 -0.145 0.000 1.117 37 R CA 0.881 56.803 56.100 -0.297 0.000 0.981 37 R CB 0.213 30.453 30.300 -0.099 0.000 0.870 37 R HN 0.025 nan 8.270 nan 0.000 0.451 38 D N 0.261 120.692 120.400 0.053 0.000 2.342 38 D HA 0.090 4.728 4.640 -0.004 0.000 0.221 38 D C 0.165 176.642 176.300 0.295 0.000 1.101 38 D CA 0.069 54.183 54.000 0.190 0.000 0.837 38 D CB 0.188 41.161 40.800 0.289 0.000 0.938 38 D HN 0.099 nan 8.370 nan 0.000 0.508 39 L N 1.022 122.343 121.223 0.163 0.000 2.525 39 L HA -0.056 4.282 4.340 -0.004 0.000 0.278 39 L C 1.921 178.818 176.870 0.045 0.000 1.218 39 L CA -0.139 54.765 54.840 0.107 0.000 0.878 39 L CB 0.759 42.846 42.059 0.047 0.000 1.127 39 L HN -0.191 nan 8.230 nan 0.000 0.492 40 K N 2.506 122.968 120.400 0.104 0.000 2.044 40 K HA -0.243 4.075 4.320 -0.004 0.000 0.210 40 K C 2.179 178.776 176.600 -0.004 0.000 1.049 40 K CA 2.065 58.381 56.287 0.048 0.000 0.927 40 K CB -0.179 32.371 32.500 0.083 0.000 0.713 40 K HN 0.764 nan 8.250 nan 0.000 0.443 41 H N -0.624 118.418 119.070 -0.047 0.000 2.423 41 H HA -0.032 4.521 4.556 -0.004 0.000 0.297 41 H C 1.788 177.085 175.328 -0.051 0.000 1.075 41 H CA 1.543 57.555 56.048 -0.060 0.000 1.342 41 H CB -0.564 29.145 29.762 -0.089 0.000 1.395 41 H HN 0.054 nan 8.280 nan 0.000 0.530 42 V N 1.959 121.382 119.914 -0.817 0.000 2.295 42 V HA -0.252 3.866 4.120 -0.004 0.000 0.246 42 V C 3.136 179.074 176.094 -0.260 0.000 1.049 42 V CA 1.704 63.668 62.300 -0.561 0.000 1.024 42 V CB -0.667 30.847 31.823 -0.516 0.000 0.648 42 V HN 0.287 nan 8.190 nan 0.000 0.447 43 L N -0.848 120.262 121.223 -0.188 0.000 2.191 43 L HA -0.125 4.212 4.340 -0.004 0.000 0.212 43 L C 2.141 178.956 176.870 -0.093 0.000 1.103 43 L CA 1.259 56.027 54.840 -0.120 0.000 0.769 43 L CB -0.380 41.611 42.059 -0.114 0.000 0.908 43 L HN 0.316 nan 8.230 nan 0.000 0.438 44 L N -0.807 120.365 121.223 -0.084 0.000 2.529 44 L HA 0.213 4.551 4.340 -0.004 0.000 0.223 44 L C 1.350 178.201 176.870 -0.032 0.000 1.113 44 L CA -0.483 54.328 54.840 -0.047 0.000 0.861 44 L CB -0.207 41.838 42.059 -0.024 0.000 1.012 44 L HN 0.101 nan 8.230 nan 0.000 0.461 45 A N 0.065 122.857 122.820 -0.047 0.000 2.366 45 A HA 0.054 4.372 4.320 -0.004 0.000 0.249 45 A C 0.709 178.284 177.584 -0.014 0.000 1.084 45 A CA -0.290 51.735 52.037 -0.020 0.000 0.794 45 A CB 0.288 19.272 19.000 -0.027 0.000 1.034 45 A HN 0.135 nan 8.150 nan 0.000 0.491 46 D N 0.282 120.682 120.400 0.000 0.000 2.117 46 D HA -0.018 4.619 4.640 -0.004 0.000 0.198 46 D C 0.278 176.580 176.300 0.004 0.000 0.982 46 D CA 1.429 55.430 54.000 0.002 0.000 0.828 46 D CB 0.262 41.067 40.800 0.008 0.000 0.967 46 D HN 0.733 nan 8.370 nan 0.000 0.464 47 E N -0.737 119.468 120.200 0.009 0.000 2.367 47 E HA 0.425 4.773 4.350 -0.004 0.000 0.273 47 E C -0.703 175.909 176.600 0.021 0.000 0.903 47 E CA -0.579 55.829 56.400 0.014 0.000 0.764 47 E CB 2.580 32.290 29.700 0.017 0.000 1.252 47 E HN -0.030 nan 8.360 nan 0.000 0.446 48 T N -1.886 112.688 114.554 0.033 0.000 2.900 48 T HA 0.685 5.033 4.350 -0.004 0.000 0.295 48 T C -0.871 173.863 174.700 0.057 0.000 1.044 48 T CA -0.717 61.429 62.100 0.076 0.000 0.995 48 T CB 1.299 70.233 68.868 0.111 0.000 1.072 48 T HN 0.149 nan 8.240 nan 0.000 0.473 49 V N 1.549 121.466 119.914 0.005 0.000 2.569 49 V HA 0.431 4.549 4.120 -0.004 0.000 0.301 49 V C 0.141 175.985 176.094 -0.416 0.000 1.044 49 V CA -1.194 61.034 62.300 -0.120 0.000 0.874 49 V CB 1.519 33.285 31.823 -0.095 0.000 1.002 49 V HN 1.297 nan 8.190 nan 0.000 0.424 50 C N 6.820 125.844 119.300 -0.461 0.000 2.555 50 C HA 0.438 4.895 4.460 -0.004 0.000 0.385 50 C C 1.689 176.454 174.990 -0.376 0.000 1.296 50 C CA -0.218 58.407 59.018 -0.656 0.000 1.757 50 C CB -1.347 26.196 27.740 -0.328 0.000 2.445 50 C HN 0.887 nan 8.230 nan 0.000 0.571 51 I N 4.274 124.603 120.570 -0.400 0.000 3.883 51 I HA 0.520 4.688 4.170 -0.004 0.000 0.326 51 I C 0.841 176.808 176.117 -0.250 0.000 1.283 51 I CA 0.440 61.569 61.300 -0.284 0.000 1.161 51 I CB -0.361 37.468 38.000 -0.286 0.000 1.012 51 I HN 0.740 nan 8.210 nan 0.000 0.421 52 G N 1.346 109.992 108.800 -0.256 0.000 2.313 52 G HA2 0.283 4.241 3.960 -0.004 0.000 0.296 52 G HA3 0.283 4.241 3.960 -0.004 0.000 0.296 52 G C -3.307 171.485 174.900 -0.179 0.000 1.356 52 G CA -0.730 44.251 45.100 -0.198 0.000 0.833 52 G HN -0.126 nan 8.290 nan 0.000 0.552 53 P HA 0.387 nan 4.420 nan 0.000 0.286 53 P C 1.216 178.409 177.300 -0.178 0.000 1.293 53 P CA 0.712 63.729 63.100 -0.139 0.000 0.770 53 P CB 0.788 32.419 31.700 -0.116 0.000 1.206 54 A N 0.023 122.680 122.820 -0.272 0.000 1.865 54 A HA -0.040 4.278 4.320 -0.004 0.000 0.217 54 A C -1.108 176.299 177.584 -0.294 0.000 1.191 54 A CA 1.484 53.244 52.037 -0.462 0.000 0.623 54 A CB -2.649 15.557 19.000 -1.323 0.000 0.826 54 A HN 0.531 nan 8.150 nan 0.000 0.444 55 P HA 0.124 nan 4.420 nan 0.000 0.264 55 P C 0.614 177.973 177.300 0.097 0.000 1.193 55 P CA 0.449 63.528 63.100 -0.036 0.000 0.763 55 P CB 0.829 32.517 31.700 -0.021 0.000 0.810 56 S N 1.885 117.755 115.700 0.283 0.000 2.387 56 S HA -0.146 4.321 4.470 -0.004 0.000 0.230 56 S C 1.919 176.626 174.600 0.178 0.000 1.035 56 S CA 1.202 59.632 58.200 0.383 0.000 1.014 56 S CB -0.726 62.846 63.200 0.619 0.000 0.836 56 S HN 0.293 nan 8.310 nan 0.000 0.466 57 V N 1.481 121.473 119.914 0.130 0.000 2.370 57 V HA -0.222 3.895 4.120 -0.004 0.000 0.252 57 V C 1.940 178.039 176.094 0.008 0.000 1.068 57 V CA 1.790 64.130 62.300 0.067 0.000 1.061 57 V CB -0.401 31.453 31.823 0.052 0.000 0.656 57 V HN 0.452 nan 8.190 nan 0.000 0.455 58 K N -1.087 119.300 120.400 -0.022 0.000 2.358 58 K HA 0.123 4.440 4.320 -0.004 0.000 0.197 58 K C 1.479 177.997 176.600 -0.138 0.000 1.025 58 K CA 0.671 56.916 56.287 -0.069 0.000 1.104 58 K CB 0.527 32.988 32.500 -0.065 0.000 0.855 58 K HN 0.674 nan 8.250 nan 0.000 0.531 59 S N -0.931 114.657 115.700 -0.186 0.000 3.517 59 S HA 0.020 4.488 4.470 -0.004 0.000 0.173 59 S C 1.425 175.758 174.600 -0.444 0.000 0.785 59 S CA -0.359 57.603 58.200 -0.396 0.000 0.932 59 S CB -0.616 62.221 63.200 -0.605 0.000 1.213 59 S HN 0.089 nan 8.310 nan 0.000 0.772 60 Y N 2.290 122.438 120.300 -0.252 0.000 2.483 60 Y HA 0.328 4.876 4.550 -0.004 0.000 0.291 60 Y C 1.803 177.515 175.900 -0.314 0.000 1.143 60 Y CA 0.467 58.285 58.100 -0.470 0.000 1.289 60 Y CB -0.544 37.240 38.460 -1.127 0.000 0.983 60 Y HN 0.234 nan 8.280 nan 0.000 0.556 61 L N -0.415 120.786 121.223 -0.037 0.000 2.693 61 L HA 0.130 4.468 4.340 -0.004 0.000 0.235 61 L C 0.542 177.354 176.870 -0.098 0.000 1.127 61 L CA -0.119 54.705 54.840 -0.026 0.000 0.914 61 L CB -0.006 42.106 42.059 0.088 0.000 1.193 61 L HN 0.000 nan 8.230 nan 0.000 0.502 62 N N 1.451 120.073 118.700 -0.130 0.000 2.555 62 N HA 0.164 4.902 4.740 -0.004 0.000 0.244 62 N C 0.979 176.424 175.510 -0.109 0.000 1.114 62 N CA 0.127 53.113 53.050 -0.106 0.000 0.963 62 N CB 0.601 39.018 38.487 -0.117 0.000 1.276 62 N HN 0.172 nan 8.380 nan 0.000 0.510 63 I N 4.100 124.627 120.570 -0.071 0.000 2.127 63 I HA -0.176 3.992 4.170 -0.004 0.000 0.241 63 I C -0.689 175.470 176.117 0.070 0.000 1.075 63 I CA 1.039 62.348 61.300 0.015 0.000 1.334 63 I CB -0.926 37.147 38.000 0.120 0.000 1.040 63 I HN 0.406 nan 8.210 nan 0.000 0.405 64 P HA -0.155 nan 4.420 nan 0.000 0.216 64 P C 1.442 178.747 177.300 0.009 0.000 1.150 64 P CA 1.738 64.858 63.100 0.034 0.000 0.837 64 P CB -0.044 31.666 31.700 0.017 0.000 0.786 65 A N -0.619 122.185 122.820 -0.027 0.000 1.902 65 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 65 A C 2.205 179.756 177.584 -0.056 0.000 1.181 65 A CA 1.491 53.493 52.037 -0.058 0.000 0.623 65 A CB -1.586 17.353 19.000 -0.102 0.000 0.818 65 A HN 0.118 nan 8.150 nan 0.000 0.443 66 I N -0.088 120.454 120.570 -0.046 0.000 2.252 66 I HA -0.198 3.970 4.170 -0.004 0.000 0.245 66 I C 2.153 178.261 176.117 -0.015 0.000 1.102 66 I CA 0.727 62.010 61.300 -0.028 0.000 1.385 66 I CB -0.267 37.731 38.000 -0.004 0.000 1.064 66 I HN 0.230 nan 8.210 nan 0.000 0.414 67 I N 0.317 120.908 120.570 0.034 0.000 2.179 67 I HA -0.296 3.872 4.170 -0.004 0.000 0.242 67 I C 2.806 178.938 176.117 0.024 0.000 1.088 67 I CA 1.582 62.880 61.300 -0.003 0.000 1.357 67 I CB -1.361 36.693 38.000 0.091 0.000 1.051 67 I HN 0.249 nan 8.210 nan 0.000 0.409 68 S N 0.805 116.524 115.700 0.032 0.000 2.370 68 S HA -0.172 4.296 4.470 -0.004 0.000 0.226 68 S C 2.263 176.875 174.600 0.021 0.000 1.033 68 S CA 1.618 59.839 58.200 0.036 0.000 1.011 68 S CB -0.193 63.014 63.200 0.013 0.000 0.852 68 S HN 0.473 nan 8.310 nan 0.000 0.457 69 A N 1.429 124.239 122.820 -0.017 0.000 1.908 69 A HA 0.155 4.473 4.320 -0.004 0.000 0.218 69 A C 2.510 180.088 177.584 -0.010 0.000 1.181 69 A CA 1.996 54.017 52.037 -0.026 0.000 0.627 69 A CB -1.471 17.494 19.000 -0.058 0.000 0.818 69 A HN 0.827 nan 8.150 nan 0.000 0.445 70 A N -0.328 122.457 122.820 -0.059 0.000 1.902 70 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 70 A C 1.933 179.642 177.584 0.209 0.000 1.181 70 A CA 1.720 53.703 52.037 -0.089 0.000 0.623 70 A CB -0.507 18.107 19.000 -0.643 0.000 0.818 70 A HN 0.654 nan 8.150 nan 0.000 0.443 71 E N -0.269 120.103 120.200 0.286 0.000 2.047 71 E HA -0.167 4.181 4.350 -0.004 0.000 0.191 71 E C 1.997 178.685 176.600 0.147 0.000 0.987 71 E CA 1.475 58.056 56.400 0.303 0.000 0.799 71 E CB -0.422 29.415 29.700 0.229 0.000 0.752 71 E HN 0.886 nan 8.360 nan 0.000 0.449 72 I N -0.273 120.352 120.570 0.092 0.000 2.394 72 I HA -0.149 4.019 4.170 -0.004 0.000 0.251 72 I C 2.301 178.448 176.117 0.049 0.000 1.136 72 I CA 1.669 63.001 61.300 0.053 0.000 1.425 72 I CB -0.491 37.526 38.000 0.029 0.000 1.079 72 I HN -0.035 nan 8.210 nan 0.000 0.425 73 T N -1.953 112.636 114.554 0.059 0.000 3.100 73 T HA 0.377 4.725 4.350 -0.004 0.000 0.253 73 T C 1.595 176.334 174.700 0.065 0.000 1.118 73 T CA 0.277 62.407 62.100 0.050 0.000 1.058 73 T CB -0.206 68.686 68.868 0.039 0.000 0.953 73 T HN 0.841 nan 8.240 nan 0.000 0.515 74 G N 1.398 110.254 108.800 0.094 0.000 2.176 74 G HA2 -0.014 3.944 3.960 -0.004 0.000 0.252 74 G HA3 -0.014 3.944 3.960 -0.004 0.000 0.252 74 G C 0.271 175.243 174.900 0.119 0.000 1.024 74 G CA -0.078 45.076 45.100 0.091 0.000 0.755 74 G HN 1.132 nan 8.290 nan 0.000 0.507 75 A N -0.903 122.027 122.820 0.183 0.000 2.346 75 A HA 0.740 5.057 4.320 -0.004 0.000 0.252 75 A C 1.672 179.446 177.584 0.316 0.000 1.089 75 A CA 0.742 52.897 52.037 0.198 0.000 0.797 75 A CB 0.848 19.931 19.000 0.138 0.000 1.047 75 A HN 1.622 nan 8.150 nan 0.000 0.494 76 V N -3.015 117.043 119.914 0.240 0.000 3.604 76 V HA 0.641 4.759 4.120 -0.004 0.000 0.277 76 V C 0.533 176.814 176.094 0.311 0.000 1.399 76 V CA 0.771 63.213 62.300 0.237 0.000 1.034 76 V CB -0.937 30.938 31.823 0.085 0.000 0.824 76 V HN 1.677 nan 8.190 nan 0.000 0.439 77 A N 0.172 123.131 122.820 0.232 0.000 2.606 77 A HA 0.886 5.204 4.320 -0.004 0.000 0.293 77 A C -1.319 176.272 177.584 0.012 0.000 1.082 77 A CA -0.643 51.467 52.037 0.121 0.000 0.685 77 A CB 1.779 20.805 19.000 0.044 0.000 1.284 77 A HN 0.291 nan 8.150 nan 0.000 0.408 78 I N 1.649 122.192 120.570 -0.044 0.000 2.499 78 I HA 0.303 4.471 4.170 -0.004 0.000 0.288 78 I C -0.999 175.063 176.117 -0.092 0.000 1.048 78 I CA -0.535 60.734 61.300 -0.052 0.000 1.062 78 I CB 2.014 39.984 38.000 -0.050 0.000 1.238 78 I HN 0.730 nan 8.210 nan 0.000 0.426 79 H N 8.544 127.541 119.070 -0.122 0.000 2.556 79 H HA 0.345 4.899 4.556 -0.004 0.000 0.310 79 H C -2.084 173.179 175.328 -0.108 0.000 1.057 79 H CA -2.245 53.697 56.048 -0.177 0.000 1.264 79 H CB 2.064 31.734 29.762 -0.154 0.000 1.404 79 H HN 0.321 nan 8.280 nan 0.000 0.462 80 P HA 0.094 nan 4.420 nan 0.000 0.245 80 P C 0.832 178.226 177.300 0.157 0.000 1.206 80 P CA 0.978 64.206 63.100 0.213 0.000 0.781 80 P CB 0.784 32.667 31.700 0.304 0.000 0.994 81 G N 1.001 109.936 108.800 0.224 0.000 2.574 81 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.286 81 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.286 81 G C -0.597 174.328 174.900 0.041 0.000 1.212 81 G CA 0.456 45.512 45.100 -0.073 0.000 0.979 81 G HN 0.443 nan 8.290 nan 0.000 0.557 82 Y N -1.033 119.304 120.300 0.061 0.000 2.598 82 Y HA 0.711 5.259 4.550 -0.004 0.000 0.340 82 Y C 1.024 176.939 175.900 0.026 0.000 1.038 82 Y CA -0.538 57.592 58.100 0.050 0.000 1.100 82 Y CB 0.828 39.302 38.460 0.023 0.000 1.281 82 Y HN 2.579 nan 8.280 nan 0.000 0.488 83 G N 1.457 110.416 108.800 0.265 0.000 2.569 83 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.259 83 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.259 83 G C 0.189 175.128 174.900 0.066 0.000 1.263 83 G CA 0.512 45.640 45.100 0.046 0.000 0.928 83 G HN 1.266 nan 8.290 nan 0.000 0.572 84 F N -1.784 118.200 119.950 0.057 0.000 2.923 84 F HA -0.330 4.194 4.527 -0.004 0.000 0.242 84 F C 2.317 178.126 175.800 0.015 0.000 1.463 84 F CA 2.465 60.476 58.000 0.019 0.000 1.856 84 F CB -1.161 37.823 39.000 -0.027 0.000 0.517 84 F HN 0.431 nan 8.300 nan 0.000 0.325 85 L N 0.247 121.600 121.223 0.215 0.000 2.667 85 L HA 0.126 4.464 4.340 -0.004 0.000 0.232 85 L C 1.919 178.978 176.870 0.314 0.000 1.138 85 L CA 0.599 55.502 54.840 0.106 0.000 0.921 85 L CB -0.189 41.656 42.059 -0.357 0.000 1.180 85 L HN 0.524 nan 8.230 nan 0.000 0.487 86 S N -0.172 115.714 115.700 0.310 0.000 2.400 86 S HA -0.186 4.282 4.470 -0.004 0.000 0.232 86 S C 1.297 176.111 174.600 0.357 0.000 1.025 86 S CA 1.106 59.527 58.200 0.367 0.000 0.993 86 S CB -0.158 63.194 63.200 0.253 0.000 0.808 86 S HN 0.551 nan 8.310 nan 0.000 0.478 87 E N 1.165 121.509 120.200 0.240 0.000 2.569 87 E HA 0.232 4.579 4.350 -0.004 0.000 0.205 87 E C -0.513 176.169 176.600 0.136 0.000 1.006 87 E CA -0.334 56.172 56.400 0.177 0.000 0.985 87 E CB 0.176 29.951 29.700 0.126 0.000 1.060 87 E HN 0.361 nan 8.360 nan 0.000 0.460 88 N N 1.194 119.994 118.700 0.166 0.000 2.469 88 N HA 0.125 4.862 4.740 -0.004 0.000 0.239 88 N C 0.549 176.104 175.510 0.075 0.000 1.053 88 N CA 0.021 53.147 53.050 0.127 0.000 0.937 88 N CB 1.280 39.857 38.487 0.150 0.000 1.163 88 N HN 0.095 nan 8.380 nan 0.000 0.509 89 A N 4.407 127.239 122.820 0.021 0.000 1.933 89 A HA -0.164 4.154 4.320 -0.004 0.000 0.218 89 A C 1.834 179.375 177.584 -0.073 0.000 1.175 89 A CA 1.103 53.109 52.037 -0.051 0.000 0.628 89 A CB -0.230 18.755 19.000 -0.025 0.000 0.814 89 A HN 0.669 nan 8.150 nan 0.000 0.444 90 N N -0.883 117.813 118.700 -0.006 0.000 2.166 90 N HA -0.142 4.596 4.740 -0.004 0.000 0.186 90 N C 1.388 176.914 175.510 0.027 0.000 1.019 90 N CA 1.478 54.533 53.050 0.007 0.000 0.856 90 N CB -0.614 37.898 38.487 0.041 0.000 0.993 90 N HN 0.639 nan 8.380 nan 0.000 0.426 91 F N 1.322 121.208 119.950 -0.107 0.000 2.113 91 F HA -0.119 4.406 4.527 -0.004 0.000 0.297 91 F C 2.191 177.825 175.800 -0.276 0.000 1.103 91 F CA 1.274 59.203 58.000 -0.118 0.000 1.248 91 F CB -0.141 38.836 39.000 -0.039 0.000 0.999 91 F HN 0.041 nan 8.300 nan 0.000 0.475 92 A N 0.037 122.448 122.820 -0.683 0.000 1.917 92 A HA -0.310 4.008 4.320 -0.004 0.000 0.219 92 A C 2.125 179.320 177.584 -0.648 0.000 1.182 92 A CA 2.111 53.384 52.037 -1.272 0.000 0.633 92 A CB -1.107 17.116 19.000 -1.295 0.000 0.819 92 A HN 0.624 nan 8.150 nan 0.000 0.448 93 E N -1.105 118.875 120.200 -0.367 0.000 2.051 93 E HA -0.285 4.063 4.350 -0.004 0.000 0.192 93 E C 2.219 178.723 176.600 -0.160 0.000 0.991 93 E CA 1.504 57.781 56.400 -0.205 0.000 0.799 93 E CB -0.134 29.491 29.700 -0.125 0.000 0.748 93 E HN 0.604 nan 8.360 nan 0.000 0.449 94 Q N 0.284 119.992 119.800 -0.153 0.000 2.079 94 Q HA -0.111 4.227 4.340 -0.004 0.000 0.200 94 Q C 2.075 178.021 176.000 -0.089 0.000 0.974 94 Q CA 1.620 57.375 55.803 -0.081 0.000 0.840 94 Q CB -0.296 28.437 28.738 -0.009 0.000 0.898 94 Q HN 0.224 nan 8.270 nan 0.000 0.430 95 V N 1.093 120.852 119.914 -0.258 0.000 2.252 95 V HA -0.301 3.817 4.120 -0.004 0.000 0.249 95 V C 2.148 178.271 176.094 0.047 0.000 1.056 95 V CA 2.433 64.636 62.300 -0.161 0.000 1.022 95 V CB -0.606 30.992 31.823 -0.375 0.000 0.641 95 V HN 0.468 nan 8.190 nan 0.000 0.445 96 E N -0.463 119.706 120.200 -0.050 0.000 2.107 96 E HA -0.214 4.134 4.350 -0.004 0.000 0.191 96 E C 2.426 179.019 176.600 -0.012 0.000 0.982 96 E CA 0.908 57.302 56.400 -0.010 0.000 0.809 96 E CB -0.184 29.488 29.700 -0.048 0.000 0.756 96 E HN 0.471 nan 8.360 nan 0.000 0.459 97 R N 0.778 121.263 120.500 -0.024 0.000 2.096 97 R HA -0.062 4.276 4.340 -0.004 0.000 0.235 97 R C 1.844 178.141 176.300 -0.005 0.000 1.127 97 R CA 1.290 57.379 56.100 -0.019 0.000 0.968 97 R CB 0.023 30.311 30.300 -0.019 0.000 0.861 97 R HN -0.054 nan 8.270 nan 0.000 0.440 98 S N -0.707 115.020 115.700 0.045 0.000 2.607 98 S HA 0.104 4.572 4.470 -0.004 0.000 0.224 98 S C 0.960 175.476 174.600 -0.140 0.000 0.969 98 S CA 0.726 58.961 58.200 0.058 0.000 0.927 98 S CB 0.629 63.994 63.200 0.275 0.000 0.772 98 S HN 0.730 nan 8.310 nan 0.000 0.533 99 G N 0.618 109.344 108.800 -0.124 0.000 2.157 99 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.248 99 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.248 99 G C -0.022 174.700 174.900 -0.298 0.000 0.979 99 G CA -0.342 44.620 45.100 -0.229 0.000 0.650 99 G HN 0.437 nan 8.290 nan 0.000 0.529 100 F N 0.323 120.256 119.950 -0.028 0.000 2.378 100 F HA 0.672 5.196 4.527 -0.004 0.000 0.325 100 F C 1.283 177.073 175.800 -0.018 0.000 1.097 100 F CA -1.065 56.922 58.000 -0.021 0.000 1.079 100 F CB 0.766 39.754 39.000 -0.020 0.000 1.240 100 F HN -0.059 nan 8.300 nan 0.000 0.519 101 I N 2.371 123.059 120.570 0.195 0.000 2.416 101 I HA 0.061 4.228 4.170 -0.004 0.000 0.288 101 I C -0.495 175.688 176.117 0.109 0.000 1.051 101 I CA -0.175 61.188 61.300 0.105 0.000 1.375 101 I CB 0.471 38.497 38.000 0.042 0.000 1.407 101 I HN 0.416 nan 8.210 nan 0.000 0.516 102 F N 7.663 127.569 119.950 -0.073 0.000 2.411 102 F HA 0.438 4.963 4.527 -0.004 0.000 0.355 102 F C 0.255 175.969 175.800 -0.143 0.000 1.117 102 F CA -0.560 57.359 58.000 -0.135 0.000 1.139 102 F CB 0.609 39.504 39.000 -0.174 0.000 1.120 102 F HN 0.274 nan 8.300 nan 0.000 0.493 103 I N 7.322 127.441 120.570 -0.752 0.000 2.270 103 I HA 0.418 4.585 4.170 -0.004 0.000 0.300 103 I C 0.559 176.129 176.117 -0.911 0.000 1.186 103 I CA 0.282 61.168 61.300 -0.690 0.000 1.431 103 I CB -0.859 36.740 38.000 -0.669 0.000 1.485 103 I HN 0.804 nan 8.210 nan 0.000 0.650 104 G N 6.300 114.759 108.800 -0.569 0.000 2.317 104 G HA2 0.259 4.217 3.960 -0.004 0.000 0.293 104 G HA3 0.259 4.217 3.960 -0.004 0.000 0.293 104 G C -3.323 171.555 174.900 -0.037 0.000 1.287 104 G CA -0.751 44.161 45.100 -0.313 0.000 0.850 104 G HN 0.104 nan 8.290 nan 0.000 0.515 105 P HA 0.305 nan 4.420 nan 0.000 0.274 105 P C -0.537 176.767 177.300 0.007 0.000 1.256 105 P CA -0.412 62.584 63.100 -0.174 0.000 0.795 105 P CB 0.511 32.017 31.700 -0.323 0.000 1.038 106 K N 0.382 120.745 120.400 -0.062 0.000 2.414 106 K HA 0.109 4.427 4.320 -0.004 0.000 0.272 106 K C 1.564 178.122 176.600 -0.070 0.000 0.993 106 K CA 0.160 56.416 56.287 -0.052 0.000 0.964 106 K CB -0.187 32.286 32.500 -0.046 0.000 0.925 106 K HN 0.487 nan 8.250 nan 0.000 0.487 107 A N 3.440 126.185 122.820 -0.125 0.000 1.917 107 A HA -0.246 4.072 4.320 -0.004 0.000 0.219 107 A C 1.880 179.429 177.584 -0.057 0.000 1.182 107 A CA 1.977 53.935 52.037 -0.132 0.000 0.633 107 A CB -0.363 18.544 19.000 -0.156 0.000 0.819 107 A HN 0.810 nan 8.150 nan 0.000 0.448 108 E N -0.661 119.516 120.200 -0.038 0.000 2.110 108 E HA -0.099 4.249 4.350 -0.004 0.000 0.193 108 E C 2.080 178.689 176.600 0.014 0.000 0.988 108 E CA 1.752 58.146 56.400 -0.011 0.000 0.804 108 E CB -0.433 29.262 29.700 -0.008 0.000 0.745 108 E HN 0.654 nan 8.360 nan 0.000 0.458 109 T N 0.544 115.112 114.554 0.022 0.000 2.857 109 T HA -0.027 4.321 4.350 -0.004 0.000 0.266 109 T C 1.933 176.686 174.700 0.089 0.000 1.048 109 T CA 0.748 62.890 62.100 0.071 0.000 1.139 109 T CB -0.184 68.736 68.868 0.086 0.000 0.874 109 T HN 0.086 nan 8.240 nan 0.000 0.455 110 I N 0.940 121.548 120.570 0.063 0.000 2.163 110 I HA -0.215 3.952 4.170 -0.004 0.000 0.243 110 I C 2.856 179.005 176.117 0.053 0.000 1.085 110 I CA 1.423 62.765 61.300 0.070 0.000 1.347 110 I CB -0.353 37.673 38.000 0.044 0.000 1.044 110 I HN 0.132 nan 8.210 nan 0.000 0.408 111 R N 0.207 120.726 120.500 0.031 0.000 2.081 111 R HA -0.179 4.159 4.340 -0.004 0.000 0.235 111 R C 2.336 178.659 176.300 0.038 0.000 1.131 111 R CA 1.319 57.436 56.100 0.028 0.000 0.960 111 R CB -0.572 29.737 30.300 0.014 0.000 0.856 111 R HN 0.240 nan 8.270 nan 0.000 0.436 112 L N 0.523 121.772 121.223 0.043 0.000 2.012 112 L HA -0.159 4.178 4.340 -0.004 0.000 0.210 112 L C 1.889 178.795 176.870 0.060 0.000 1.073 112 L CA 1.865 56.734 54.840 0.048 0.000 0.748 112 L CB -0.143 41.947 42.059 0.051 0.000 0.891 112 L HN 0.132 nan 8.230 nan 0.000 0.431 113 M N -1.167 118.476 119.600 0.072 0.000 2.502 113 M HA 0.210 4.688 4.480 -0.004 0.000 0.243 113 M C 1.953 178.299 176.300 0.076 0.000 1.130 113 M CA 0.845 56.195 55.300 0.084 0.000 1.055 113 M CB -1.375 31.269 32.600 0.074 0.000 1.457 113 M HN 0.375 nan 8.290 nan 0.000 0.488 114 G N -0.135 108.701 108.800 0.061 0.000 2.777 114 G HA2 -0.064 3.893 3.960 -0.004 0.000 0.211 114 G HA3 -0.064 3.893 3.960 -0.004 0.000 0.211 114 G C -0.084 174.842 174.900 0.043 0.000 1.149 114 G CA -0.006 45.124 45.100 0.049 0.000 0.785 114 G HN 0.420 nan 8.290 nan 0.000 0.536 115 D N -0.494 119.935 120.400 0.048 0.000 2.303 115 D HA 0.347 4.984 4.640 -0.004 0.000 0.236 115 D C 1.452 177.787 176.300 0.059 0.000 1.068 115 D CA -0.647 53.379 54.000 0.044 0.000 0.830 115 D CB 1.002 41.824 40.800 0.037 0.000 1.109 115 D HN -0.238 nan 8.370 nan 0.000 0.496 116 K N 2.531 122.963 120.400 0.055 0.000 2.147 116 K HA -0.065 4.252 4.320 -0.004 0.000 0.205 116 K C 1.680 178.331 176.600 0.085 0.000 1.049 116 K CA 0.706 57.038 56.287 0.076 0.000 0.936 116 K CB -0.433 32.096 32.500 0.048 0.000 0.722 116 K HN 0.349 nan 8.250 nan 0.000 0.446 117 V N 2.062 122.011 119.914 0.058 0.000 2.270 117 V HA -0.227 3.891 4.120 -0.004 0.000 0.245 117 V C 2.575 178.699 176.094 0.049 0.000 1.043 117 V CA 2.209 64.539 62.300 0.051 0.000 1.014 117 V CB -0.780 31.065 31.823 0.036 0.000 0.645 117 V HN 0.402 nan 8.190 nan 0.000 0.447 118 S N 1.095 116.822 115.700 0.044 0.000 2.383 118 S HA -0.116 4.351 4.470 -0.004 0.000 0.227 118 S C 2.099 176.722 174.600 0.039 0.000 1.026 118 S CA 1.241 59.462 58.200 0.036 0.000 0.981 118 S CB -0.566 62.654 63.200 0.033 0.000 0.818 118 S HN 0.561 nan 8.310 nan 0.000 0.472 119 A N 2.296 125.157 122.820 0.068 0.000 1.858 119 A HA 0.065 4.383 4.320 -0.004 0.000 0.216 119 A C 2.236 179.836 177.584 0.026 0.000 1.190 119 A CA 1.522 53.610 52.037 0.085 0.000 0.617 119 A CB -0.934 18.184 19.000 0.197 0.000 0.827 119 A HN 0.533 nan 8.150 nan 0.000 0.443 120 I N -0.172 120.457 120.570 0.098 0.000 2.208 120 I HA -0.308 3.859 4.170 -0.004 0.000 0.245 120 I C 2.974 179.082 176.117 -0.014 0.000 1.097 120 I CA 1.111 62.450 61.300 0.064 0.000 1.363 120 I CB -0.313 37.772 38.000 0.142 0.000 1.051 120 I HN 0.374 nan 8.210 nan 0.000 0.413 121 A N 0.661 123.484 122.820 0.005 0.000 1.902 121 A HA -0.195 4.123 4.320 -0.004 0.000 0.217 121 A C 2.549 180.114 177.584 -0.032 0.000 1.181 121 A CA 1.929 53.962 52.037 -0.006 0.000 0.623 121 A CB -0.912 18.093 19.000 0.008 0.000 0.818 121 A HN 0.439 nan 8.150 nan 0.000 0.443 122 A N -0.937 121.858 122.820 -0.041 0.000 1.908 122 A HA -0.145 4.172 4.320 -0.004 0.000 0.218 122 A C 2.184 179.704 177.584 -0.107 0.000 1.181 122 A CA 2.083 54.087 52.037 -0.054 0.000 0.627 122 A CB -0.468 18.513 19.000 -0.033 0.000 0.818 122 A HN 0.437 nan 8.150 nan 0.000 0.445 123 M N -0.312 119.168 119.600 -0.200 0.000 2.132 123 M HA -0.073 4.405 4.480 -0.004 0.000 0.263 123 M C 1.966 178.163 176.300 -0.172 0.000 1.065 123 M CA 1.501 56.621 55.300 -0.300 0.000 1.122 123 M CB -1.220 30.966 32.600 -0.690 0.000 1.365 123 M HN 0.400 nan 8.290 nan 0.000 0.411 124 K N 0.271 120.608 120.400 -0.105 0.000 2.009 124 K HA -0.201 4.117 4.320 -0.004 0.000 0.210 124 K C 2.109 178.683 176.600 -0.044 0.000 1.049 124 K CA 1.419 57.679 56.287 -0.044 0.000 0.929 124 K CB -0.293 32.202 32.500 -0.009 0.000 0.714 124 K HN 0.262 nan 8.250 nan 0.000 0.440 125 K N 0.798 121.171 120.400 -0.045 0.000 2.063 125 K HA -0.170 4.147 4.320 -0.004 0.000 0.208 125 K C 2.009 178.579 176.600 -0.051 0.000 1.048 125 K CA 1.478 57.742 56.287 -0.037 0.000 0.928 125 K CB -0.109 32.374 32.500 -0.029 0.000 0.713 125 K HN 0.154 nan 8.250 nan 0.000 0.442 126 A N -0.135 122.641 122.820 -0.073 0.000 2.014 126 A HA 0.085 4.402 4.320 -0.004 0.000 0.218 126 A C 1.545 179.065 177.584 -0.106 0.000 1.163 126 A CA 1.447 53.430 52.037 -0.089 0.000 0.652 126 A CB -0.380 18.553 19.000 -0.112 0.000 0.808 126 A HN 0.627 nan 8.150 nan 0.000 0.449 127 G N -2.334 106.406 108.800 -0.101 0.000 2.163 127 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.213 127 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.213 127 G C 0.073 174.898 174.900 -0.126 0.000 0.991 127 G CA -0.032 45.006 45.100 -0.103 0.000 0.653 127 G HN 0.735 nan 8.290 nan 0.000 0.518 128 V N 3.334 123.168 119.914 -0.134 0.000 2.508 128 V HA 0.382 4.499 4.120 -0.004 0.000 0.281 128 V C -1.211 174.900 176.094 0.028 0.000 1.041 128 V CA -1.136 61.105 62.300 -0.099 0.000 1.016 128 V CB 1.195 32.908 31.823 -0.183 0.000 0.984 128 V HN 0.254 nan 8.190 nan 0.000 0.478 129 P HA 0.151 nan 4.420 nan 0.000 0.267 129 P C -0.485 177.008 177.300 0.321 0.000 1.209 129 P CA 0.002 63.211 63.100 0.181 0.000 0.763 129 P CB 0.487 32.277 31.700 0.150 0.000 0.816 130 C N 2.708 122.178 119.300 0.283 0.000 2.531 130 C HA 0.389 4.847 4.460 -0.004 0.000 0.369 130 C C 0.580 175.815 174.990 0.408 0.000 1.258 130 C CA -0.678 58.555 59.018 0.359 0.000 1.876 130 C CB 1.746 29.633 27.740 0.245 0.000 2.256 130 C HN 0.349 nan 8.230 nan 0.000 0.510 131 V N 3.748 123.874 119.914 0.353 0.000 2.485 131 V HA 0.181 4.299 4.120 -0.004 0.000 0.287 131 V C -1.372 174.819 176.094 0.161 0.000 1.022 131 V CA -0.204 62.236 62.300 0.234 0.000 1.067 131 V CB -0.282 31.589 31.823 0.081 0.000 0.967 131 V HN 0.809 nan 8.190 nan 0.000 0.479 205 E N 1.064 121.289 120.200 0.041 0.000 2.190 205 E HA -0.016 4.332 4.350 -0.004 0.000 0.191 205 E C 0.560 177.270 176.600 0.183 0.000 0.978 205 E CA 0.726 57.180 56.400 0.091 0.000 0.839 205 E CB 0.390 30.106 29.700 0.027 0.000 0.787 205 E HN 0.554 nan 8.360 nan 0.000 0.473 206 N N 0.645 119.419 118.700 0.124 0.000 2.610 206 N HA 0.098 4.836 4.740 -0.004 0.000 0.307 206 N C -2.801 172.754 175.510 0.075 0.000 1.813 206 N CA -1.428 51.702 53.050 0.132 0.000 0.901 206 N CB 0.707 39.241 38.487 0.079 0.000 1.354 206 N HN -0.101 nan 8.380 nan 0.000 0.491 207 P HA 0.408 nan 4.420 nan 0.000 0.283 207 P C -0.763 176.580 177.300 0.071 0.000 1.271 207 P CA -0.425 62.705 63.100 0.050 0.000 0.841 207 P CB 1.722 33.462 31.700 0.066 0.000 1.122 208 R N -0.567 120.016 120.500 0.139 0.000 2.643 208 R HA 0.404 4.742 4.340 -0.004 0.000 0.272 208 R C 0.039 176.484 176.300 0.241 0.000 0.995 208 R CA -0.669 55.547 56.100 0.193 0.000 1.032 208 R CB 0.577 31.028 30.300 0.251 0.000 1.126 208 R HN 0.612 nan 8.270 nan 0.000 0.505 209 H N 1.173 120.327 119.070 0.140 0.000 2.761 209 H HA 0.331 4.885 4.556 -0.004 0.000 0.284 209 H C -1.161 174.273 175.328 0.177 0.000 1.105 209 H CA -0.452 55.687 56.048 0.152 0.000 1.352 209 H CB 0.538 30.356 29.762 0.093 0.000 1.423 209 H HN 0.106 nan 8.280 nan 0.000 0.464 210 V N 6.607 126.640 119.914 0.197 0.000 2.487 210 V HA 0.241 4.359 4.120 -0.004 0.000 0.298 210 V C -0.489 175.769 176.094 0.273 0.000 1.028 210 V CA -0.761 61.694 62.300 0.259 0.000 0.860 210 V CB 1.484 33.442 31.823 0.225 0.000 0.991 210 V HN 0.908 nan 8.190 nan 0.000 0.427 211 E N 4.522 124.883 120.200 0.269 0.000 2.288 211 E HA 0.741 5.088 4.350 -0.004 0.000 0.268 211 E C -1.714 175.030 176.600 0.241 0.000 0.885 211 E CA -1.011 55.554 56.400 0.274 0.000 0.767 211 E CB 2.685 32.534 29.700 0.248 0.000 1.220 211 E HN 0.372 nan 8.360 nan 0.000 0.427 212 I N 2.183 122.931 120.570 0.296 0.000 2.354 212 I HA 0.119 4.287 4.170 -0.004 0.000 0.292 212 I C -0.207 176.057 176.117 0.245 0.000 0.989 212 I CA -0.513 60.924 61.300 0.229 0.000 1.188 212 I CB 1.565 39.676 38.000 0.186 0.000 1.342 212 I HN 0.551 nan 8.210 nan 0.000 0.457 213 Q N 6.145 126.059 119.800 0.189 0.000 2.286 213 Q HA 0.596 4.933 4.340 -0.004 0.000 0.257 213 Q C -0.939 175.179 176.000 0.196 0.000 0.941 213 Q CA -0.285 55.618 55.803 0.167 0.000 0.912 213 Q CB 1.121 29.939 28.738 0.132 0.000 1.192 213 Q HN 0.535 nan 8.270 nan 0.000 0.410 214 V N 1.837 121.860 119.914 0.182 0.000 3.001 214 V HA 0.748 4.866 4.120 -0.004 0.000 0.314 214 V C -0.967 175.221 176.094 0.157 0.000 1.099 214 V CA -1.056 61.360 62.300 0.192 0.000 0.989 214 V CB 1.999 33.977 31.823 0.260 0.000 1.040 214 V HN 0.747 nan 8.190 nan 0.000 0.434 215 L N 2.454 123.766 121.223 0.149 0.000 2.410 215 L HA 0.927 5.265 4.340 -0.004 0.000 0.270 215 L C -0.169 176.792 176.870 0.152 0.000 0.983 215 L CA -0.594 54.329 54.840 0.139 0.000 0.822 215 L CB 1.995 44.100 42.059 0.077 0.000 1.285 215 L HN 1.094 nan 8.230 nan 0.000 0.409 216 A N 1.070 124.002 122.820 0.186 0.000 2.449 216 A HA 0.576 4.893 4.320 -0.004 0.000 0.302 216 A C -0.368 177.261 177.584 0.074 0.000 1.048 216 A CA -0.586 51.545 52.037 0.156 0.000 0.708 216 A CB 1.302 20.460 19.000 0.263 0.000 1.274 216 A HN 0.791 nan 8.150 nan 0.000 0.410 217 D N 0.629 121.054 120.400 0.042 0.000 2.350 217 D HA 0.265 4.902 4.640 -0.004 0.000 0.213 217 D C 1.128 177.422 176.300 -0.010 0.000 1.031 217 D CA 0.851 54.855 54.000 0.006 0.000 0.861 217 D CB -0.007 40.796 40.800 0.004 0.000 0.926 217 D HN 1.627 nan 8.370 nan 0.000 0.520 218 G N 0.397 109.197 108.800 0.000 0.000 2.153 218 G HA2 -0.352 3.605 3.960 -0.004 0.000 0.252 218 G HA3 -0.352 3.605 3.960 -0.004 0.000 0.252 218 G C 0.595 175.494 174.900 -0.001 0.000 0.994 218 G CA 0.455 45.548 45.100 -0.011 0.000 0.698 218 G HN 0.478 nan 8.290 nan 0.000 0.521 219 Q N -1.438 118.366 119.800 0.007 0.000 2.118 219 Q HA 0.448 4.785 4.340 -0.004 0.000 0.219 219 Q C 1.689 177.696 176.000 0.012 0.000 0.794 219 Q CA 0.461 56.268 55.803 0.005 0.000 1.035 219 Q CB 1.174 29.913 28.738 0.001 0.000 1.177 219 Q HN 1.381 nan 8.270 nan 0.000 0.478 220 G N 1.113 109.926 108.800 0.021 0.000 2.213 220 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.226 220 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.226 220 G C -0.096 174.820 174.900 0.027 0.000 0.992 220 G CA -0.487 44.628 45.100 0.024 0.000 0.632 220 G HN 0.249 nan 8.290 nan 0.000 0.511 221 N N 1.204 119.921 118.700 0.027 0.000 2.456 221 N HA 0.673 5.410 4.740 -0.004 0.000 0.288 221 N C -0.147 175.392 175.510 0.048 0.000 1.059 221 N CA 0.703 53.769 53.050 0.028 0.000 0.946 221 N CB 1.824 40.320 38.487 0.015 0.000 1.150 221 N HN 0.997 nan 8.380 nan 0.000 0.479 222 A N 2.010 124.861 122.820 0.051 0.000 2.488 222 A HA 0.640 4.958 4.320 -0.004 0.000 0.295 222 A C -0.546 177.078 177.584 0.066 0.000 1.045 222 A CA -0.781 51.304 52.037 0.081 0.000 0.703 222 A CB 0.893 19.957 19.000 0.107 0.000 1.271 222 A HN 0.685 nan 8.150 nan 0.000 0.400 223 I N -0.554 120.054 120.570 0.064 0.000 2.892 223 I HA 0.899 5.066 4.170 -0.004 0.000 0.306 223 I C -0.830 175.339 176.117 0.086 0.000 1.078 223 I CA -1.243 60.064 61.300 0.011 0.000 1.032 223 I CB 2.080 40.030 38.000 -0.083 0.000 1.229 223 I HN 0.735 nan 8.210 nan 0.000 0.435 224 Y N 2.571 122.870 120.300 -0.003 0.000 2.446 224 Y HA 0.800 5.348 4.550 -0.004 0.000 0.338 224 Y C -1.163 174.736 175.900 -0.002 0.000 1.055 224 Y CA -1.610 56.494 58.100 0.005 0.000 1.101 224 Y CB 1.331 39.776 38.460 -0.025 0.000 1.221 224 Y HN 0.462 nan 8.280 nan 0.000 0.460 225 L N 4.518 125.815 121.223 0.124 0.000 2.679 225 L HA 0.678 5.016 4.340 -0.004 0.000 0.238 225 L C 0.608 177.542 176.870 0.107 0.000 1.330 225 L CA 0.258 55.124 54.840 0.044 0.000 0.935 225 L CB -0.052 42.031 42.059 0.039 0.000 1.243 225 L HN 1.157 nan 8.230 nan 0.000 0.484 226 A N 0.642 123.569 122.820 0.178 0.000 5.938 226 A HA -0.124 4.194 4.320 -0.004 0.000 0.284 226 A C 0.366 178.018 177.584 0.114 0.000 1.994 226 A CA 1.374 53.502 52.037 0.152 0.000 0.717 226 A CB -0.655 18.395 19.000 0.082 0.000 1.191 226 A HN 0.640 nan 8.150 nan 0.000 0.377 227 E N 0.184 120.425 120.200 0.069 0.000 2.445 227 E HA 0.798 5.146 4.350 -0.004 0.000 0.273 227 E C -0.759 175.878 176.600 0.062 0.000 0.961 227 E CA -0.884 55.557 56.400 0.069 0.000 0.807 227 E CB 1.228 30.950 29.700 0.037 0.000 1.362 227 E HN 0.829 nan 8.360 nan 0.000 0.453 228 R N 0.218 120.775 120.500 0.095 0.000 2.686 228 R HA 0.381 4.719 4.340 -0.004 0.000 0.283 228 R C -1.028 175.354 176.300 0.138 0.000 0.978 228 R CA -0.863 55.291 56.100 0.090 0.000 0.897 228 R CB 1.662 32.019 30.300 0.094 0.000 1.192 228 R HN 0.526 nan 8.270 nan 0.000 0.457 229 D N 1.615 122.087 120.400 0.119 0.000 2.280 229 D HA 0.200 4.838 4.640 -0.004 0.000 0.236 229 D C -0.464 175.923 176.300 0.145 0.000 1.082 229 D CA -0.312 53.783 54.000 0.158 0.000 0.834 229 D CB 1.244 42.122 40.800 0.130 0.000 1.100 229 D HN 0.564 nan 8.370 nan 0.000 0.486 230 C N 2.912 122.304 119.300 0.153 0.000 2.778 230 C HA 0.207 4.664 4.460 -0.004 0.000 0.252 230 C C 1.823 176.789 174.990 -0.041 0.000 1.693 230 C CA -0.502 58.501 59.018 -0.024 0.000 1.724 230 C CB -1.110 26.476 27.740 -0.257 0.000 3.153 230 C HN 0.523 nan 8.230 nan 0.000 0.493 231 S N 0.916 116.673 115.700 0.094 0.000 2.453 231 S HA 0.065 4.533 4.470 -0.004 0.000 0.231 231 S C 1.044 175.686 174.600 0.070 0.000 1.005 231 S CA 0.868 59.130 58.200 0.105 0.000 0.949 231 S CB -0.115 63.169 63.200 0.141 0.000 0.774 231 S HN 0.580 nan 8.310 nan 0.000 0.510 232 M N 3.528 123.171 119.600 0.071 0.000 2.455 232 M HA 0.211 4.689 4.480 -0.004 0.000 0.331 232 M C -0.190 176.101 176.300 -0.016 0.000 1.481 232 M CA 0.661 55.991 55.300 0.051 0.000 1.362 232 M CB -0.817 31.803 32.600 0.032 0.000 1.564 232 M HN 0.367 nan 8.290 nan 0.000 0.458 233 Q N 2.135 121.917 119.800 -0.031 0.000 2.421 233 Q HA 0.728 5.066 4.340 -0.004 0.000 0.280 233 Q C -0.941 174.986 176.000 -0.121 0.000 1.085 233 Q CA -1.085 54.670 55.803 -0.080 0.000 0.807 233 Q CB 2.872 31.562 28.738 -0.081 0.000 1.405 233 Q HN 0.552 nan 8.270 nan 0.000 0.419 234 R N 0.780 121.180 120.500 -0.166 0.000 2.513 234 R HA 0.383 4.721 4.340 -0.004 0.000 0.301 234 R C -0.746 175.414 176.300 -0.233 0.000 0.968 234 R CA -0.477 55.479 56.100 -0.240 0.000 0.872 234 R CB 0.905 30.996 30.300 -0.349 0.000 1.177 234 R HN 0.787 nan 8.270 nan 0.000 0.444 235 R N 4.049 124.376 120.500 -0.288 0.000 3.322 235 R HA -0.210 4.128 4.340 -0.004 0.000 0.253 235 R C -0.497 175.678 176.300 -0.209 0.000 0.987 235 R CA 1.095 57.019 56.100 -0.293 0.000 0.666 235 R CB -1.770 28.443 30.300 -0.145 0.000 1.072 235 R HN 0.954 nan 8.270 nan 0.000 0.447 236 H N -3.256 115.786 119.070 -0.046 0.000 3.179 236 H HA -0.196 4.358 4.556 -0.004 0.000 0.250 236 H C -0.199 175.090 175.328 -0.065 0.000 1.142 236 H CA 1.556 57.579 56.048 -0.042 0.000 1.165 236 H CB -0.880 28.869 29.762 -0.021 0.000 1.253 236 H HN 0.538 nan 8.280 nan 0.000 0.325 237 Q N 1.420 121.205 119.800 -0.025 0.000 2.290 237 Q HA 0.317 4.655 4.340 -0.004 0.000 0.259 237 Q C 0.308 176.258 176.000 -0.085 0.000 0.941 237 Q CA -0.581 55.191 55.803 -0.053 0.000 0.912 237 Q CB 1.890 30.594 28.738 -0.056 0.000 1.244 237 Q HN 0.259 nan 8.270 nan 0.000 0.441 238 K N 1.040 121.377 120.400 -0.104 0.000 2.448 238 K HA 0.056 4.374 4.320 -0.004 0.000 0.278 238 K C 0.615 177.166 176.600 -0.083 0.000 1.009 238 K CA -0.084 56.134 56.287 -0.116 0.000 0.995 238 K CB 0.842 33.251 32.500 -0.152 0.000 0.917 238 K HN 0.319 nan 8.250 nan 0.000 0.481 239 V N 2.042 121.916 119.914 -0.067 0.000 3.090 239 V HA 0.047 4.165 4.120 -0.004 0.000 0.237 239 V C -0.011 176.060 176.094 -0.038 0.000 1.209 239 V CA 0.176 62.448 62.300 -0.046 0.000 1.209 239 V CB 1.124 32.919 31.823 -0.047 0.000 0.971 239 V HN 0.450 nan 8.190 nan 0.000 0.477 240 V N 0.959 120.850 119.914 -0.039 0.000 2.709 240 V HA 0.584 4.701 4.120 -0.004 0.000 0.308 240 V C -1.168 174.938 176.094 0.020 0.000 1.062 240 V CA -0.594 61.696 62.300 -0.017 0.000 0.901 240 V CB 2.103 33.883 31.823 -0.072 0.000 1.003 240 V HN 0.446 nan 8.190 nan 0.000 0.425 241 E N 2.632 122.855 120.200 0.039 0.000 2.288 241 E HA 0.710 5.058 4.350 -0.004 0.000 0.268 241 E C -1.037 175.618 176.600 0.091 0.000 0.885 241 E CA -0.801 55.630 56.400 0.052 0.000 0.767 241 E CB 2.506 32.210 29.700 0.007 0.000 1.220 241 E HN 0.864 nan 8.360 nan 0.000 0.427 242 E N 0.461 120.719 120.200 0.098 0.000 2.408 242 E HA 0.867 5.215 4.350 -0.004 0.000 0.275 242 E C -1.473 175.106 176.600 -0.036 0.000 0.935 242 E CA -1.528 54.914 56.400 0.070 0.000 0.775 242 E CB 1.972 31.797 29.700 0.207 0.000 1.277 242 E HN 0.425 nan 8.360 nan 0.000 0.455 243 A N 1.743 124.434 122.820 -0.215 0.000 2.520 243 A HA 0.663 4.981 4.320 -0.004 0.000 0.298 243 A C -2.763 174.477 177.584 -0.573 0.000 1.051 243 A CA -1.552 50.338 52.037 -0.245 0.000 0.690 243 A CB 1.580 20.524 19.000 -0.094 0.000 1.281 243 A HN 0.539 nan 8.150 nan 0.000 0.402 244 P HA 0.397 nan 4.420 nan 0.000 0.286 244 P C -0.076 177.191 177.300 -0.056 0.000 1.293 244 P CA -0.082 62.947 63.100 -0.118 0.000 0.770 244 P CB 0.696 32.383 31.700 -0.023 0.000 1.206 245 A N 0.576 123.399 122.820 0.006 0.000 2.362 245 A HA 0.476 4.794 4.320 -0.004 0.000 0.276 245 A C -2.184 175.421 177.584 0.034 0.000 1.153 245 A CA -1.575 50.480 52.037 0.030 0.000 0.813 245 A CB -1.205 17.794 19.000 -0.002 0.000 1.081 245 A HN 0.342 nan 8.150 nan 0.000 0.507 246 P HA 0.247 nan 4.420 nan 0.000 0.265 246 P C 1.158 178.445 177.300 -0.022 0.000 1.193 246 P CA 1.837 64.935 63.100 -0.004 0.000 0.765 246 P CB 0.755 32.409 31.700 -0.077 0.000 0.823 247 G N 2.852 111.636 108.800 -0.026 0.000 2.268 247 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.240 247 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.240 247 G C 0.198 175.096 174.900 -0.004 0.000 1.010 247 G CA -0.455 44.642 45.100 -0.005 0.000 0.618 247 G HN 0.491 nan 8.290 nan 0.000 0.516 248 I N 3.590 124.135 120.570 -0.041 0.000 2.436 248 I HA 0.249 4.417 4.170 -0.004 0.000 0.289 248 I C 1.480 177.593 176.117 -0.006 0.000 1.083 248 I CA 0.651 61.916 61.300 -0.058 0.000 1.372 248 I CB -0.139 37.804 38.000 -0.094 0.000 1.408 248 I HN 0.396 nan 8.210 nan 0.000 0.516 249 T N 4.651 119.211 114.554 0.010 0.000 2.882 249 T HA 0.277 4.625 4.350 -0.004 0.000 0.287 249 T C -1.688 173.030 174.700 0.030 0.000 1.014 249 T CA -1.599 60.513 62.100 0.020 0.000 1.049 249 T CB 1.166 70.047 68.868 0.021 0.000 1.001 249 T HN 0.299 nan 8.240 nan 0.000 0.525 250 P HA -0.160 nan 4.420 nan 0.000 0.217 250 P C 1.599 178.931 177.300 0.053 0.000 1.148 250 P CA 1.061 64.191 63.100 0.050 0.000 0.828 250 P CB 0.076 31.806 31.700 0.050 0.000 0.783 251 E N -0.342 119.884 120.200 0.044 0.000 2.076 251 E HA -0.085 4.263 4.350 -0.004 0.000 0.190 251 E C 2.195 178.829 176.600 0.057 0.000 0.979 251 E CA 0.827 57.255 56.400 0.047 0.000 0.807 251 E CB -1.320 28.399 29.700 0.032 0.000 0.761 251 E HN 0.277 nan 8.360 nan 0.000 0.454 252 L N 0.833 122.085 121.223 0.049 0.000 2.046 252 L HA -0.123 4.214 4.340 -0.004 0.000 0.208 252 L C 3.120 180.022 176.870 0.053 0.000 1.077 252 L CA 1.394 56.285 54.840 0.085 0.000 0.747 252 L CB -0.311 41.817 42.059 0.115 0.000 0.896 252 L HN 0.123 nan 8.230 nan 0.000 0.432 253 R N 0.238 120.743 120.500 0.009 0.000 2.083 253 R HA -0.257 4.081 4.340 -0.004 0.000 0.237 253 R C 2.447 178.666 176.300 -0.135 0.000 1.137 253 R CA 2.015 58.081 56.100 -0.056 0.000 0.951 253 R CB -0.243 30.075 30.300 0.030 0.000 0.851 253 R HN 0.228 nan 8.270 nan 0.000 0.434 254 R N -0.770 119.716 120.500 -0.023 0.000 2.081 254 R HA -0.211 4.127 4.340 -0.004 0.000 0.235 254 R C 2.175 178.378 176.300 -0.162 0.000 1.131 254 R CA 1.783 57.864 56.100 -0.032 0.000 0.960 254 R CB -0.578 29.768 30.300 0.076 0.000 0.856 254 R HN 0.368 nan 8.270 nan 0.000 0.436 255 Y N 0.656 120.836 120.300 -0.200 0.000 2.070 255 Y HA -0.266 4.281 4.550 -0.004 0.000 0.280 255 Y C 2.045 177.729 175.900 -0.360 0.000 1.148 255 Y CA 2.082 60.054 58.100 -0.213 0.000 1.125 255 Y CB -0.326 38.058 38.460 -0.127 0.000 0.975 255 Y HN 0.138 nan 8.280 nan 0.000 0.492 256 I N 0.609 120.982 120.570 -0.328 0.000 2.439 256 I HA -0.056 4.111 4.170 -0.004 0.000 0.251 256 I C 2.397 178.070 176.117 -0.741 0.000 1.139 256 I CA 1.671 62.562 61.300 -0.682 0.000 1.438 256 I CB -0.977 36.255 38.000 -1.280 0.000 1.085 256 I HN 0.350 nan 8.210 nan 0.000 0.427 257 G N -0.474 107.804 108.800 -0.871 0.000 2.402 257 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.216 257 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.216 257 G C 1.577 175.810 174.900 -1.112 0.000 1.162 257 G CA 0.661 44.930 45.100 -1.384 0.000 0.777 257 G HN 0.451 nan 8.290 nan 0.000 0.539 258 E N 0.009 119.723 120.200 -0.810 0.000 2.110 258 E HA -0.098 4.250 4.350 -0.004 0.000 0.193 258 E C 2.747 179.143 176.600 -0.340 0.000 0.988 258 E CA 0.607 56.794 56.400 -0.356 0.000 0.804 258 E CB -0.048 29.509 29.700 -0.239 0.000 0.745 258 E HN 0.291 nan 8.360 nan 0.000 0.458 259 R N -0.176 120.046 120.500 -0.462 0.000 2.092 259 R HA -0.086 4.252 4.340 -0.004 0.000 0.231 259 R C 2.414 178.457 176.300 -0.427 0.000 1.119 259 R CA 1.311 57.158 56.100 -0.422 0.000 0.970 259 R CB -0.291 29.718 30.300 -0.484 0.000 0.864 259 R HN 0.230 nan 8.270 nan 0.000 0.440 260 C N -0.352 118.637 119.300 -0.518 0.000 2.446 260 C HA 0.001 4.459 4.460 -0.004 0.000 0.277 260 C C 2.841 177.606 174.990 -0.376 0.000 1.275 260 C CA 0.691 59.270 59.018 -0.732 0.000 1.727 260 C CB -0.879 26.478 27.740 -0.639 0.000 2.010 260 C HN 0.607 nan 8.230 nan 0.000 0.486 261 A N 0.529 123.251 122.820 -0.163 0.000 1.902 261 A HA -0.233 4.084 4.320 -0.004 0.000 0.217 261 A C 2.208 179.776 177.584 -0.026 0.000 1.181 261 A CA 2.059 54.099 52.037 0.005 0.000 0.623 261 A CB -0.574 18.497 19.000 0.120 0.000 0.818 261 A HN 0.693 nan 8.150 nan 0.000 0.443 262 K N -0.258 120.086 120.400 -0.094 0.000 2.026 262 K HA -0.090 4.228 4.320 -0.004 0.000 0.208 262 K C 2.157 178.715 176.600 -0.069 0.000 1.048 262 K CA 1.264 57.503 56.287 -0.080 0.000 0.929 262 K CB -0.368 32.062 32.500 -0.116 0.000 0.713 262 K HN 0.342 nan 8.250 nan 0.000 0.439 263 A N 0.988 123.730 122.820 -0.131 0.000 1.908 263 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 263 A C 2.452 180.073 177.584 0.062 0.000 1.181 263 A CA 1.808 53.796 52.037 -0.083 0.000 0.627 263 A CB -1.155 17.712 19.000 -0.223 0.000 0.818 263 A HN 0.594 nan 8.150 nan 0.000 0.445 264 C N -1.300 118.069 119.300 0.115 0.000 2.393 264 C HA -0.116 4.342 4.460 -0.004 0.000 0.276 264 C C 2.753 177.841 174.990 0.162 0.000 1.215 264 C CA 1.242 60.383 59.018 0.205 0.000 1.743 264 C CB -1.368 26.503 27.740 0.220 0.000 2.044 264 C HN 0.483 nan 8.230 nan 0.000 0.464 265 V N 1.177 121.147 119.914 0.094 0.000 2.295 265 V HA -0.211 3.906 4.120 -0.004 0.000 0.246 265 V C 2.066 178.193 176.094 0.054 0.000 1.049 265 V CA 2.351 64.690 62.300 0.065 0.000 1.024 265 V CB -0.757 31.087 31.823 0.034 0.000 0.648 265 V HN 0.478 nan 8.190 nan 0.000 0.447 266 D N 0.314 120.736 120.400 0.037 0.000 2.178 266 D HA -0.100 4.538 4.640 -0.004 0.000 0.201 266 D C 1.838 178.163 176.300 0.043 0.000 0.980 266 D CA 1.670 55.685 54.000 0.024 0.000 0.842 266 D CB -0.167 40.632 40.800 -0.002 0.000 0.948 266 D HN 0.675 nan 8.370 nan 0.000 0.472 267 I N -3.952 116.664 120.570 0.077 0.000 3.883 267 I HA 0.334 4.501 4.170 -0.004 0.000 0.326 267 I C 1.065 177.248 176.117 0.110 0.000 1.283 267 I CA 0.352 61.708 61.300 0.094 0.000 1.161 267 I CB 0.081 38.153 38.000 0.121 0.000 1.012 267 I HN -0.026 nan 8.210 nan 0.000 0.421 268 G N 1.631 110.494 108.800 0.106 0.000 2.221 268 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.265 268 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.265 268 G C 0.011 174.972 174.900 0.101 0.000 1.041 268 G CA 0.277 45.427 45.100 0.083 0.000 0.807 268 G HN 0.670 nan 8.290 nan 0.000 0.502 269 Y N 0.388 120.715 120.300 0.045 0.000 2.578 269 Y HA 0.420 4.967 4.550 -0.004 0.000 0.339 269 Y C 0.972 176.895 175.900 0.038 0.000 1.231 269 Y CA 0.390 58.518 58.100 0.047 0.000 1.461 269 Y CB 0.506 39.009 38.460 0.071 0.000 1.323 269 Y HN 0.371 nan 8.280 nan 0.000 0.590 270 R N 3.935 124.018 120.500 -0.696 0.000 2.514 270 R HA 0.537 4.874 4.340 -0.004 0.000 0.296 270 R C -0.448 175.547 176.300 -0.507 0.000 1.012 270 R CA 0.272 56.139 56.100 -0.389 0.000 0.897 270 R CB 1.069 31.232 30.300 -0.228 0.000 1.184 270 R HN 1.026 nan 8.270 nan 0.000 0.440 271 G N 1.992 110.678 108.800 -0.191 0.000 2.428 271 G HA2 0.053 4.011 3.960 -0.004 0.000 0.202 271 G HA3 0.053 4.011 3.960 -0.004 0.000 0.202 271 G C -1.164 173.807 174.900 0.118 0.000 1.247 271 G CA -0.428 44.617 45.100 -0.093 0.000 1.020 271 G HN 0.823 nan 8.290 nan 0.000 0.529 272 A N -0.513 122.376 122.820 0.115 0.000 2.316 272 A HA 0.978 5.296 4.320 -0.004 0.000 0.284 272 A C 0.804 178.564 177.584 0.295 0.000 1.115 272 A CA 1.086 53.230 52.037 0.178 0.000 0.812 272 A CB 1.077 20.124 19.000 0.078 0.000 1.064 272 A HN 2.571 nan 8.150 nan 0.000 0.489 273 G N -0.598 108.308 108.800 0.176 0.000 2.623 273 G HA2 0.588 4.545 3.960 -0.004 0.000 0.290 273 G HA3 0.588 4.545 3.960 -0.004 0.000 0.290 273 G C -1.181 173.654 174.900 -0.109 0.000 1.437 273 G CA -0.356 44.728 45.100 -0.027 0.000 0.798 273 G HN 0.792 nan 8.290 nan 0.000 0.488 274 T N 0.661 115.090 114.554 -0.207 0.000 2.879 274 T HA 0.492 4.839 4.350 -0.004 0.000 0.290 274 T C -1.234 173.306 174.700 -0.267 0.000 0.993 274 T CA -0.172 61.862 62.100 -0.109 0.000 0.975 274 T CB 0.992 69.857 68.868 -0.006 0.000 0.981 274 T HN 0.291 nan 8.240 nan 0.000 0.439 275 F N 2.490 122.431 119.950 -0.015 0.000 2.390 275 F HA 0.315 4.839 4.527 -0.004 0.000 0.361 275 F C 1.130 176.797 175.800 -0.223 0.000 1.124 275 F CA -0.734 57.209 58.000 -0.094 0.000 1.149 275 F CB 0.728 39.736 39.000 0.013 0.000 1.160 275 F HN 0.428 nan 8.300 nan 0.000 0.501 276 E N 4.060 124.092 120.200 -0.280 0.000 2.200 276 E HA 0.374 4.722 4.350 -0.004 0.000 0.283 276 E C -1.119 175.124 176.600 -0.595 0.000 1.015 276 E CA -0.357 55.844 56.400 -0.332 0.000 0.819 276 E CB 1.184 30.723 29.700 -0.270 0.000 1.081 276 E HN 0.352 nan 8.360 nan 0.000 0.397 277 F N 1.699 121.573 119.950 -0.128 0.000 2.561 277 F HA 0.317 4.841 4.527 -0.004 0.000 0.321 277 F C -0.317 175.480 175.800 -0.005 0.000 1.065 277 F CA -1.192 56.836 58.000 0.046 0.000 0.934 277 F CB 0.921 40.118 39.000 0.328 0.000 1.215 277 F HN 0.198 nan 8.300 nan 0.000 0.471 278 L N 2.617 124.031 121.223 0.318 0.000 2.292 278 L HA 0.340 4.678 4.340 -0.004 0.000 0.284 278 L C -0.889 176.240 176.870 0.433 0.000 1.065 278 L CA -0.466 54.549 54.840 0.292 0.000 0.806 278 L CB 0.564 42.751 42.059 0.213 0.000 1.175 278 L HN 0.511 nan 8.230 nan 0.000 0.431 279 F N 3.991 124.007 119.950 0.111 0.000 2.460 279 F HA 0.533 5.058 4.527 -0.004 0.000 0.341 279 F C -0.257 175.517 175.800 -0.043 0.000 1.130 279 F CA -0.224 57.713 58.000 -0.104 0.000 0.962 279 F CB 0.953 39.776 39.000 -0.295 0.000 1.171 279 F HN 0.546 nan 8.300 nan 0.000 0.436 280 E N 5.201 125.064 120.200 -0.562 0.000 2.321 280 E HA 0.192 4.539 4.350 -0.004 0.000 0.281 280 E C -0.913 175.426 176.600 -0.436 0.000 0.910 280 E CA -0.595 55.572 56.400 -0.388 0.000 0.770 280 E CB 1.202 30.864 29.700 -0.063 0.000 1.225 280 E HN 0.775 nan 8.360 nan 0.000 0.417 281 N N 2.484 120.936 118.700 -0.414 0.000 2.725 281 N HA -0.226 4.512 4.740 -0.004 0.000 0.251 281 N C 0.530 175.813 175.510 -0.379 0.000 1.031 281 N CA 1.473 54.346 53.050 -0.295 0.000 0.720 281 N CB -1.186 37.217 38.487 -0.140 0.000 0.930 281 N HN 0.985 nan 8.380 nan 0.000 0.543 282 G N -0.985 107.418 108.800 -0.661 0.000 2.166 282 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.260 282 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.260 282 G C -0.210 174.447 174.900 -0.405 0.000 0.986 282 G CA 0.914 45.734 45.100 -0.467 0.000 0.683 282 G HN 0.545 nan 8.290 nan 0.000 0.527 283 E N -0.795 119.040 120.200 -0.609 0.000 2.238 283 E HA 0.623 4.971 4.350 -0.004 0.000 0.267 283 E C -0.747 175.508 176.600 -0.576 0.000 0.887 283 E CA -0.811 55.305 56.400 -0.475 0.000 0.769 283 E CB 1.399 30.829 29.700 -0.450 0.000 1.187 283 E HN 0.123 nan 8.360 nan 0.000 0.416 284 F N 1.317 121.087 119.950 -0.300 0.000 2.404 284 F HA 0.342 4.867 4.527 -0.004 0.000 0.339 284 F C -0.282 175.323 175.800 -0.325 0.000 1.105 284 F CA -0.547 57.342 58.000 -0.185 0.000 1.087 284 F CB 0.859 39.637 39.000 -0.371 0.000 1.143 284 F HN 0.309 nan 8.300 nan 0.000 0.491 285 Y N 3.174 123.805 120.300 0.553 0.000 2.329 285 Y HA 0.265 4.813 4.550 -0.004 0.000 0.328 285 Y C -0.385 175.843 175.900 0.548 0.000 0.992 285 Y CA -1.327 57.052 58.100 0.466 0.000 1.151 285 Y CB 1.123 39.729 38.460 0.244 0.000 1.150 285 Y HN 0.488 nan 8.280 nan 0.000 0.450 286 F N 4.612 124.850 119.950 0.480 0.000 2.578 286 F HA 0.111 4.636 4.527 -0.004 0.000 0.376 286 F C 0.093 175.892 175.800 -0.001 0.000 1.085 286 F CA 0.323 58.323 58.000 -0.001 0.000 1.260 286 F CB 0.542 39.526 39.000 -0.027 0.000 1.095 286 F HN 0.472 nan 8.300 nan 0.000 0.573 287 I N 3.288 123.302 120.570 -0.926 0.000 3.136 287 I HA 0.139 4.307 4.170 -0.004 0.000 0.262 287 I C 0.066 175.547 176.117 -1.059 0.000 1.132 287 I CA 0.776 61.661 61.300 -0.691 0.000 1.450 287 I CB -0.756 37.020 38.000 -0.373 0.000 1.315 287 I HN 0.732 nan 8.210 nan 0.000 0.460 288 E N 0.106 119.481 120.200 -1.376 0.000 2.409 288 E HA 0.386 4.734 4.350 -0.004 0.000 0.280 288 E C -1.096 175.183 176.600 -0.534 0.000 1.079 288 E CA -0.701 55.195 56.400 -0.840 0.000 0.840 288 E CB 2.170 31.676 29.700 -0.325 0.000 1.309 288 E HN -0.032 nan 8.360 nan 0.000 0.447 289 M N 2.134 121.670 119.600 -0.108 0.000 2.227 289 M HA 0.396 4.873 4.480 -0.004 0.000 0.335 289 M C -1.476 174.728 176.300 -0.160 0.000 1.053 289 M CA -0.791 54.388 55.300 -0.201 0.000 0.973 289 M CB 1.273 33.697 32.600 -0.295 0.000 1.623 289 M HN 0.471 nan 8.290 nan 0.000 0.434 290 N N 3.212 121.811 118.700 -0.168 0.000 2.414 290 N HA 0.184 4.921 4.740 -0.004 0.000 0.256 290 N C -0.355 175.128 175.510 -0.045 0.000 1.029 290 N CA -0.032 52.978 53.050 -0.068 0.000 0.948 290 N CB 1.260 39.725 38.487 -0.035 0.000 1.102 290 N HN 0.568 nan 8.380 nan 0.000 0.496 291 T N 0.512 115.096 114.554 0.049 0.000 3.540 291 T HA 0.461 4.809 4.350 -0.004 0.000 0.269 291 T C 0.343 175.168 174.700 0.209 0.000 1.481 291 T CA -0.689 61.526 62.100 0.192 0.000 1.224 291 T CB -0.460 68.559 68.868 0.252 0.000 1.192 291 T HN 0.698 nan 8.240 nan 0.000 0.756 292 R N -0.713 119.887 120.500 0.166 0.000 2.829 292 R HA 0.554 4.892 4.340 -0.004 0.000 0.284 292 R C -1.455 174.916 176.300 0.119 0.000 1.006 292 R CA -1.233 54.949 56.100 0.137 0.000 0.844 292 R CB 0.169 30.562 30.300 0.155 0.000 1.309 292 R HN 0.151 nan 8.270 nan 0.000 0.494 293 I N 0.912 121.553 120.570 0.117 0.000 2.836 293 I HA 0.052 4.220 4.170 -0.004 0.000 0.285 293 I C -0.083 176.134 176.117 0.168 0.000 1.174 293 I CA 0.536 61.900 61.300 0.105 0.000 1.405 293 I CB 0.882 38.904 38.000 0.036 0.000 1.385 293 I HN 0.607 nan 8.210 nan 0.000 0.594 294 Q N 3.428 123.326 119.800 0.164 0.000 2.235 294 Q HA 0.352 4.689 4.340 -0.004 0.000 0.256 294 Q C 0.600 176.691 176.000 0.152 0.000 0.951 294 Q CA -0.405 55.465 55.803 0.112 0.000 0.890 294 Q CB 1.822 30.616 28.738 0.093 0.000 1.279 294 Q HN 0.571 nan 8.270 nan 0.000 0.444 295 V N 2.080 121.882 119.914 -0.187 0.000 2.282 295 V HA -0.290 3.828 4.120 -0.004 0.000 0.249 295 V C 1.366 177.424 176.094 -0.059 0.000 1.057 295 V CA 2.449 64.582 62.300 -0.280 0.000 1.032 295 V CB -0.789 30.742 31.823 -0.487 0.000 0.645 295 V HN 0.887 nan 8.190 nan 0.000 0.447 296 A N -0.249 122.539 122.820 -0.054 0.000 2.327 296 A HA -0.018 4.299 4.320 -0.004 0.000 0.228 296 A C 1.868 179.421 177.584 -0.051 0.000 1.275 296 A CA 0.474 52.473 52.037 -0.063 0.000 0.875 296 A CB -0.928 18.050 19.000 -0.036 0.000 0.925 296 A HN 0.862 nan 8.150 nan 0.000 0.493 297 H N -0.380 118.703 119.070 0.023 0.000 2.426 297 H HA -0.097 4.457 4.556 -0.004 0.000 0.298 297 H C -1.169 174.177 175.328 0.030 0.000 1.107 297 H CA 1.789 57.859 56.048 0.037 0.000 1.298 297 H CB -1.872 27.923 29.762 0.055 0.000 1.377 297 H HN 0.350 nan 8.280 nan 0.000 0.519 298 P HA -0.147 nan 4.420 nan 0.000 0.218 298 P C 2.320 179.573 177.300 -0.078 0.000 1.148 298 P CA 1.971 64.920 63.100 -0.252 0.000 0.822 298 P CB -0.268 31.259 31.700 -0.288 0.000 0.784 299 V N -3.482 116.400 119.914 -0.054 0.000 2.407 299 V HA -0.241 3.876 4.120 -0.004 0.000 0.248 299 V C 1.911 178.011 176.094 0.010 0.000 1.055 299 V CA 2.607 64.904 62.300 -0.004 0.000 1.049 299 V CB -2.273 29.547 31.823 -0.004 0.000 0.662 299 V HN 0.067 nan 8.190 nan 0.000 0.455 300 T N 0.315 114.882 114.554 0.022 0.000 2.777 300 T HA -0.116 4.232 4.350 -0.004 0.000 0.266 300 T C 1.810 176.532 174.700 0.037 0.000 1.040 300 T CA 1.865 63.989 62.100 0.040 0.000 1.141 300 T CB -0.337 68.573 68.868 0.070 0.000 0.868 300 T HN 0.695 nan 8.240 nan 0.000 0.444 301 E N 0.855 121.079 120.200 0.041 0.000 2.085 301 E HA -0.136 4.211 4.350 -0.004 0.000 0.194 301 E C 2.234 178.823 176.600 -0.018 0.000 0.994 301 E CA 1.066 57.483 56.400 0.028 0.000 0.801 301 E CB -0.178 29.550 29.700 0.047 0.000 0.743 301 E HN 0.359 nan 8.360 nan 0.000 0.453 302 M N 0.331 119.914 119.600 -0.028 0.000 2.117 302 M HA -0.101 4.377 4.480 -0.004 0.000 0.262 302 M C 2.574 178.806 176.300 -0.113 0.000 1.065 302 M CA 1.280 56.518 55.300 -0.104 0.000 1.114 302 M CB -0.906 31.694 32.600 -0.001 0.000 1.361 302 M HN 0.224 nan 8.290 nan 0.000 0.408 303 I N -2.370 118.219 120.570 0.032 0.000 3.578 303 I HA 0.013 4.181 4.170 -0.004 0.000 0.295 303 I C 1.699 177.850 176.117 0.057 0.000 1.280 303 I CA 1.161 62.521 61.300 0.100 0.000 1.347 303 I CB -0.495 37.564 38.000 0.097 0.000 1.051 303 I HN 0.245 nan 8.210 nan 0.000 0.460 304 T N -3.823 110.743 114.554 0.019 0.000 2.954 304 T HA 0.434 4.782 4.350 -0.004 0.000 0.252 304 T C 1.648 176.353 174.700 0.008 0.000 0.983 304 T CA 0.499 62.611 62.100 0.021 0.000 0.941 304 T CB 0.439 69.313 68.868 0.010 0.000 1.141 304 T HN 0.562 nan 8.240 nan 0.000 0.500 305 G N 1.250 110.040 108.800 -0.017 0.000 2.179 305 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.260 305 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.260 305 G C 0.064 174.962 174.900 -0.003 0.000 0.977 305 G CA 0.086 45.174 45.100 -0.021 0.000 0.641 305 G HN 0.785 nan 8.290 nan 0.000 0.533 306 V N 1.630 121.547 119.914 0.005 0.000 2.461 306 V HA 0.382 4.500 4.120 -0.004 0.000 0.275 306 V C 0.304 176.415 176.094 0.028 0.000 1.047 306 V CA -0.556 61.752 62.300 0.012 0.000 0.955 306 V CB 1.750 33.579 31.823 0.009 0.000 0.988 306 V HN 0.332 nan 8.190 nan 0.000 0.471 307 D N 4.576 124.992 120.400 0.027 0.000 2.393 307 D HA 0.183 4.821 4.640 -0.004 0.000 0.232 307 D C 0.933 177.256 176.300 0.037 0.000 1.192 307 D CA -0.011 54.012 54.000 0.039 0.000 0.882 307 D CB 1.167 41.983 40.800 0.027 0.000 1.038 307 D HN 0.465 nan 8.370 nan 0.000 0.499 308 L N 3.943 125.200 121.223 0.058 0.000 2.141 308 L HA -0.149 4.188 4.340 -0.004 0.000 0.209 308 L C 2.119 178.979 176.870 -0.017 0.000 1.094 308 L CA 0.457 55.313 54.840 0.028 0.000 0.763 308 L CB -0.102 41.988 42.059 0.051 0.000 0.908 308 L HN 0.517 nan 8.230 nan 0.000 0.437 309 I N -0.048 120.500 120.570 -0.036 0.000 2.233 309 I HA -0.228 3.939 4.170 -0.004 0.000 0.243 309 I C 2.417 178.537 176.117 0.006 0.000 1.093 309 I CA 1.435 62.717 61.300 -0.029 0.000 1.380 309 I CB -0.976 36.985 38.000 -0.065 0.000 1.067 309 I HN 0.273 nan 8.210 nan 0.000 0.413 310 K N 0.623 121.026 120.400 0.006 0.000 2.063 310 K HA -0.183 4.135 4.320 -0.004 0.000 0.208 310 K C 1.964 178.565 176.600 0.002 0.000 1.048 310 K CA 1.082 57.373 56.287 0.006 0.000 0.928 310 K CB -0.046 32.459 32.500 0.007 0.000 0.713 310 K HN 0.277 nan 8.250 nan 0.000 0.442 311 E N 1.144 121.346 120.200 0.002 0.000 2.077 311 E HA -0.199 4.149 4.350 -0.004 0.000 0.193 311 E C 2.062 178.653 176.600 -0.014 0.000 0.989 311 E CA 1.201 57.600 56.400 -0.002 0.000 0.800 311 E CB -0.133 29.570 29.700 0.006 0.000 0.746 311 E HN 0.395 nan 8.360 nan 0.000 0.452 312 Q N 0.201 119.990 119.800 -0.019 0.000 2.061 312 Q HA -0.119 4.219 4.340 -0.004 0.000 0.204 312 Q C 2.492 178.449 176.000 -0.072 0.000 0.984 312 Q CA 1.100 56.868 55.803 -0.058 0.000 0.846 312 Q CB -0.180 28.519 28.738 -0.066 0.000 0.902 312 Q HN 0.267 nan 8.270 nan 0.000 0.421 313 L N -0.046 121.158 121.223 -0.032 0.000 2.056 313 L HA -0.189 4.148 4.340 -0.004 0.000 0.207 313 L C 2.534 179.388 176.870 -0.027 0.000 1.078 313 L CA 1.144 55.968 54.840 -0.025 0.000 0.749 313 L CB -0.328 41.735 42.059 0.006 0.000 0.901 313 L HN 0.158 nan 8.230 nan 0.000 0.433 314 R N 0.119 120.607 120.500 -0.020 0.000 2.070 314 R HA -0.121 4.217 4.340 -0.004 0.000 0.233 314 R C 2.319 178.604 176.300 -0.024 0.000 1.137 314 R CA 1.432 57.522 56.100 -0.017 0.000 0.945 314 R CB -0.443 29.850 30.300 -0.011 0.000 0.845 314 R HN 0.271 nan 8.270 nan 0.000 0.430 315 I N 0.762 121.313 120.570 -0.031 0.000 2.163 315 I HA -0.313 3.855 4.170 -0.004 0.000 0.243 315 I C 2.615 178.703 176.117 -0.049 0.000 1.085 315 I CA 1.464 62.741 61.300 -0.037 0.000 1.347 315 I CB -0.423 37.551 38.000 -0.042 0.000 1.044 315 I HN 0.228 nan 8.210 nan 0.000 0.408 316 A N 0.575 123.355 122.820 -0.066 0.000 1.933 316 A HA -0.139 4.179 4.320 -0.004 0.000 0.218 316 A C 2.429 179.988 177.584 -0.042 0.000 1.175 316 A CA 1.743 53.737 52.037 -0.072 0.000 0.628 316 A CB -0.774 18.161 19.000 -0.107 0.000 0.814 316 A HN 0.452 nan 8.150 nan 0.000 0.444 317 A N -1.982 120.819 122.820 -0.031 0.000 2.209 317 A HA 0.363 4.681 4.320 -0.004 0.000 0.212 317 A C 1.856 179.429 177.584 -0.017 0.000 1.158 317 A CA 1.423 53.449 52.037 -0.019 0.000 0.742 317 A CB -0.864 18.128 19.000 -0.013 0.000 0.790 317 A HN 1.905 nan 8.150 nan 0.000 0.472 318 G N -1.737 107.050 108.800 -0.021 0.000 2.179 318 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.220 318 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.220 318 G C -0.002 174.889 174.900 -0.015 0.000 0.990 318 G CA 0.091 45.180 45.100 -0.018 0.000 0.646 318 G HN 0.598 nan 8.290 nan 0.000 0.517 319 Q N 1.719 121.510 119.800 -0.015 0.000 2.313 319 Q HA 0.376 4.713 4.340 -0.004 0.000 0.266 319 Q C -1.984 174.010 176.000 -0.010 0.000 0.989 319 Q CA -1.437 54.359 55.803 -0.011 0.000 0.890 319 Q CB 1.221 29.953 28.738 -0.010 0.000 1.200 319 Q HN 0.306 nan 8.270 nan 0.000 0.396 320 P HA -0.051 nan 4.420 nan 0.000 0.270 320 P C -0.303 176.994 177.300 -0.005 0.000 1.223 320 P CA -0.104 62.992 63.100 -0.005 0.000 0.785 320 P CB 0.680 32.377 31.700 -0.004 0.000 0.923 321 L N 1.552 122.774 121.223 -0.002 0.000 2.601 321 L HA -0.085 4.252 4.340 -0.004 0.000 0.277 321 L C 1.473 178.339 176.870 -0.007 0.000 1.219 321 L CA 0.517 55.355 54.840 -0.003 0.000 0.915 321 L CB -0.143 41.917 42.059 0.001 0.000 1.160 321 L HN 0.502 nan 8.230 nan 0.000 0.494 322 S N 3.581 119.277 115.700 -0.008 0.000 2.622 322 S HA 0.424 4.892 4.470 -0.004 0.000 0.236 322 S C 0.021 174.613 174.600 -0.014 0.000 0.956 322 S CA -0.461 57.734 58.200 -0.009 0.000 0.971 322 S CB -0.321 62.875 63.200 -0.006 0.000 0.782 322 S HN 0.459 nan 8.310 nan 0.000 0.468 323 I N 1.421 121.978 120.570 -0.022 0.000 2.571 323 I HA 0.390 4.558 4.170 -0.004 0.000 0.289 323 I C -0.780 175.306 176.117 -0.051 0.000 1.115 323 I CA -0.826 60.452 61.300 -0.037 0.000 1.045 323 I CB 2.020 39.995 38.000 -0.043 0.000 1.238 323 I HN -0.121 nan 8.210 nan 0.000 0.424 324 K N 3.744 124.108 120.400 -0.061 0.000 2.087 324 K HA 0.279 4.597 4.320 -0.004 0.000 0.255 324 K C 0.620 177.146 176.600 -0.125 0.000 0.988 324 K CA -0.668 55.576 56.287 -0.072 0.000 0.915 324 K CB 1.236 33.704 32.500 -0.053 0.000 1.043 324 K HN 0.469 nan 8.250 nan 0.000 0.457 325 Q N 1.600 121.317 119.800 -0.139 0.000 2.112 325 Q HA -0.208 4.130 4.340 -0.004 0.000 0.206 325 Q C 0.737 176.587 176.000 -0.250 0.000 0.987 325 Q CA 2.016 57.681 55.803 -0.230 0.000 0.858 325 Q CB 0.020 28.635 28.738 -0.206 0.000 0.905 325 Q HN 0.590 nan 8.270 nan 0.000 0.420 326 E N -0.131 119.968 120.200 -0.168 0.000 2.418 326 E HA -0.107 4.241 4.350 -0.004 0.000 0.197 326 E C 1.047 177.497 176.600 -0.250 0.000 1.026 326 E CA 0.968 57.277 56.400 -0.153 0.000 0.862 326 E CB 0.044 29.712 29.700 -0.054 0.000 0.799 326 E HN 0.516 nan 8.360 nan 0.000 0.518 327 E N 0.058 120.100 120.200 -0.263 0.000 2.479 327 E HA 0.063 4.411 4.350 -0.004 0.000 0.193 327 E C -0.456 175.852 176.600 -0.487 0.000 1.049 327 E CA -0.072 56.161 56.400 -0.278 0.000 0.870 327 E CB 0.736 30.378 29.700 -0.096 0.000 0.944 327 E HN -0.007 nan 8.360 nan 0.000 0.492 328 V N 2.189 121.791 119.914 -0.519 0.000 2.389 328 V HA 0.139 4.257 4.120 -0.004 0.000 0.264 328 V C -0.609 175.173 176.094 -0.519 0.000 1.049 328 V CA -0.233 61.821 62.300 -0.410 0.000 0.932 328 V CB 0.102 31.730 31.823 -0.325 0.000 1.011 328 V HN 0.194 nan 8.190 nan 0.000 0.475 329 H N 2.115 121.164 119.070 -0.035 0.000 2.529 329 H HA 0.565 5.119 4.556 -0.004 0.000 0.348 329 H C -0.526 174.806 175.328 0.006 0.000 1.079 329 H CA -0.846 55.195 56.048 -0.011 0.000 1.198 329 H CB 1.908 31.670 29.762 -0.001 0.000 1.521 329 H HN 0.422 nan 8.280 nan 0.000 0.514 330 V N 3.680 123.673 119.914 0.131 0.000 2.461 330 V HA 0.292 4.410 4.120 -0.004 0.000 0.275 330 V C 0.196 176.359 176.094 0.116 0.000 1.047 330 V CA -0.171 62.189 62.300 0.101 0.000 0.955 330 V CB 0.686 32.556 31.823 0.077 0.000 0.988 330 V HN 0.706 nan 8.190 nan 0.000 0.471 331 R N 3.517 124.096 120.500 0.131 0.000 2.538 331 R HA 0.626 4.964 4.340 -0.004 0.000 0.292 331 R C 0.257 176.701 176.300 0.239 0.000 1.008 331 R CA 0.531 56.722 56.100 0.152 0.000 0.896 331 R CB 1.722 32.109 30.300 0.145 0.000 1.187 331 R HN 1.056 nan 8.270 nan 0.000 0.440 332 G N 2.083 110.973 108.800 0.151 0.000 2.593 332 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.237 332 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.237 332 G C -1.258 173.666 174.900 0.041 0.000 1.312 332 G CA 0.199 45.309 45.100 0.017 0.000 0.896 332 G HN 0.868 nan 8.290 nan 0.000 0.574 333 H N -0.854 118.063 119.070 -0.254 0.000 3.038 333 H HA 0.700 5.254 4.556 -0.004 0.000 0.362 333 H C -0.123 175.150 175.328 -0.091 0.000 1.167 333 H CA 0.480 56.459 56.048 -0.115 0.000 1.197 333 H CB 1.576 31.254 29.762 -0.140 0.000 1.840 333 H HN 1.510 nan 8.280 nan 0.000 0.540 334 A N 3.235 126.026 122.820 -0.048 0.000 2.435 334 A HA 0.704 5.022 4.320 -0.004 0.000 0.304 334 A C -1.497 176.145 177.584 0.097 0.000 1.064 334 A CA -0.577 51.519 52.037 0.099 0.000 0.727 334 A CB 1.504 20.593 19.000 0.149 0.000 1.284 334 A HN 0.415 nan 8.150 nan 0.000 0.415 335 V N 1.292 121.297 119.914 0.151 0.000 2.656 335 V HA 0.572 4.689 4.120 -0.004 0.000 0.307 335 V C -0.269 175.896 176.094 0.118 0.000 1.051 335 V CA -0.518 61.884 62.300 0.169 0.000 0.893 335 V CB 1.741 33.709 31.823 0.241 0.000 0.999 335 V HN 0.987 nan 8.190 nan 0.000 0.426 336 E N 2.842 123.097 120.200 0.091 0.000 2.176 336 E HA 0.506 4.854 4.350 -0.004 0.000 0.267 336 E C -1.561 175.069 176.600 0.051 0.000 0.893 336 E CA -0.448 55.987 56.400 0.058 0.000 0.761 336 E CB 1.671 31.379 29.700 0.014 0.000 1.133 336 E HN 0.742 nan 8.360 nan 0.000 0.409 337 C N 4.852 124.189 119.300 0.062 0.000 2.281 337 C HA 0.453 4.911 4.460 -0.004 0.000 0.325 337 C C 0.152 175.179 174.990 0.061 0.000 1.282 337 C CA -0.727 58.322 59.018 0.052 0.000 1.640 337 C CB 0.049 27.829 27.740 0.068 0.000 2.288 337 C HN 0.722 nan 8.230 nan 0.000 0.507 338 R N 3.078 123.598 120.500 0.033 0.000 2.389 338 R HA 0.404 4.741 4.340 -0.004 0.000 0.295 338 R C -0.423 175.922 176.300 0.074 0.000 1.075 338 R CA -0.130 55.989 56.100 0.033 0.000 1.005 338 R CB 0.450 30.752 30.300 0.004 0.000 0.987 338 R HN 0.540 nan 8.270 nan 0.000 0.452 339 I N 3.347 123.977 120.570 0.100 0.000 2.321 339 I HA 0.241 4.408 4.170 -0.004 0.000 0.291 339 I C -0.375 175.813 176.117 0.118 0.000 0.998 339 I CA -0.772 60.617 61.300 0.148 0.000 1.227 339 I CB 1.122 39.287 38.000 0.276 0.000 1.368 339 I HN 0.543 nan 8.210 nan 0.000 0.466 340 N N 3.728 122.495 118.700 0.111 0.000 2.269 340 N HA 0.591 5.329 4.740 -0.004 0.000 0.304 340 N C -0.302 175.263 175.510 0.092 0.000 1.072 340 N CA -0.592 52.518 53.050 0.100 0.000 0.802 340 N CB 2.035 40.580 38.487 0.096 0.000 1.348 340 N HN 0.660 nan 8.380 nan 0.000 0.484 341 A N 1.711 124.583 122.820 0.086 0.000 2.671 341 A HA 0.367 4.685 4.320 -0.004 0.000 0.306 341 A C -0.316 177.296 177.584 0.047 0.000 1.473 341 A CA -0.050 52.026 52.037 0.064 0.000 1.155 341 A CB -0.796 18.241 19.000 0.062 0.000 1.123 341 A HN 0.746 nan 8.150 nan 0.000 0.545 342 E N 1.332 121.552 120.200 0.035 0.000 2.372 342 E HA 0.324 4.672 4.350 -0.004 0.000 0.279 342 E C -1.657 174.923 176.600 -0.034 0.000 0.946 342 E CA -0.992 55.420 56.400 0.020 0.000 0.769 342 E CB 0.988 30.730 29.700 0.070 0.000 1.230 342 E HN 0.185 nan 8.360 nan 0.000 0.442 343 D N 3.180 123.543 120.400 -0.061 0.000 2.346 343 D HA 0.098 4.735 4.640 -0.004 0.000 0.260 343 D C -1.313 174.842 176.300 -0.243 0.000 1.252 343 D CA -2.337 51.596 54.000 -0.111 0.000 0.895 343 D CB 1.296 42.045 40.800 -0.084 0.000 1.097 343 D HN 0.214 nan 8.370 nan 0.000 0.489 344 P HA -0.121 nan 4.420 nan 0.000 0.221 344 P C 0.527 177.507 177.300 -0.533 0.000 1.145 344 P CA 1.052 63.887 63.100 -0.442 0.000 0.795 344 P CB 0.263 31.819 31.700 -0.241 0.000 0.775 345 N N -0.829 117.685 118.700 -0.310 0.000 2.331 345 N HA -0.062 4.676 4.740 -0.004 0.000 0.180 345 N C 1.383 176.777 175.510 -0.193 0.000 1.019 345 N CA 1.576 54.496 53.050 -0.216 0.000 0.881 345 N CB -0.118 38.298 38.487 -0.118 0.000 0.972 345 N HN 0.285 nan 8.380 nan 0.000 0.435 346 T N -4.157 110.274 114.554 -0.205 0.000 2.986 346 T HA 0.182 4.530 4.350 -0.004 0.000 0.264 346 T C 0.416 175.167 174.700 0.085 0.000 0.964 346 T CA -0.394 61.680 62.100 -0.043 0.000 0.895 346 T CB -0.095 68.764 68.868 -0.015 0.000 1.163 346 T HN 0.096 nan 8.240 nan 0.000 0.517 347 F N 0.845 120.790 119.950 -0.009 0.000 3.069 347 F HA -0.161 4.364 4.527 -0.003 0.000 0.285 347 F C 0.186 175.982 175.800 -0.006 0.000 0.827 347 F CA -0.009 57.986 58.000 -0.008 0.000 1.108 347 F CB -2.183 36.810 39.000 -0.011 0.000 1.252 347 F HN 0.305 nan 8.300 nan 0.000 0.483 348 L N 0.970 122.248 121.223 0.092 0.000 2.357 348 L HA 0.431 4.768 4.340 -0.004 0.000 0.273 348 L C -1.762 175.130 176.870 0.036 0.000 1.080 348 L CA -1.998 52.878 54.840 0.060 0.000 0.803 348 L CB 0.647 42.724 42.059 0.029 0.000 1.174 348 L HN -0.343 nan 8.230 nan 0.000 0.443 349 P HA -0.059 nan 4.420 nan 0.000 0.265 349 P C -0.568 176.731 177.300 -0.001 0.000 1.187 349 P CA 0.112 63.225 63.100 0.021 0.000 0.766 349 P CB 0.648 32.355 31.700 0.011 0.000 0.820 350 S N 3.083 118.783 115.700 -0.001 0.000 2.060 350 S HA 0.368 4.836 4.470 -0.004 0.000 0.156 350 S C -2.397 172.192 174.600 -0.018 0.000 1.690 350 S CA -1.626 56.565 58.200 -0.016 0.000 1.238 350 S CB -0.277 62.913 63.200 -0.016 0.000 1.150 350 S HN 0.169 nan 8.310 nan 0.000 0.437 351 P HA 0.638 nan 4.420 nan 0.000 0.273 351 P C 0.522 177.785 177.300 -0.063 0.000 1.250 351 P CA 0.291 63.361 63.100 -0.050 0.000 0.793 351 P CB 0.743 32.389 31.700 -0.090 0.000 1.011 352 G N -0.736 108.015 108.800 -0.083 0.000 2.356 352 G HA2 0.128 4.085 3.960 -0.004 0.000 0.288 352 G HA3 0.128 4.085 3.960 -0.004 0.000 0.288 352 G C -1.710 173.122 174.900 -0.114 0.000 1.302 352 G CA -0.802 44.245 45.100 -0.088 0.000 0.887 352 G HN 0.644 nan 8.290 nan 0.000 0.521 353 K N 0.260 120.604 120.400 -0.094 0.000 2.258 353 K HA 0.585 4.902 4.320 -0.004 0.000 0.284 353 K C 0.080 176.646 176.600 -0.056 0.000 1.051 353 K CA -0.600 55.626 56.287 -0.102 0.000 0.923 353 K CB 0.473 32.930 32.500 -0.072 0.000 1.046 353 K HN 0.356 nan 8.250 nan 0.000 0.474 354 I N 4.679 125.215 120.570 -0.057 0.000 2.452 354 I HA -0.024 4.144 4.170 -0.004 0.000 0.287 354 I C 1.504 177.644 176.117 0.038 0.000 1.079 354 I CA -0.053 61.252 61.300 0.007 0.000 1.387 354 I CB 1.359 39.369 38.000 0.016 0.000 1.404 354 I HN 0.831 nan 8.210 nan 0.000 0.522 355 T N 2.801 117.389 114.554 0.056 0.000 3.039 355 T HA 0.137 4.485 4.350 -0.004 0.000 0.250 355 T C 0.830 175.585 174.700 0.092 0.000 1.052 355 T CA 0.002 62.139 62.100 0.061 0.000 1.125 355 T CB 0.264 69.156 68.868 0.040 0.000 0.908 355 T HN 0.532 nan 8.240 nan 0.000 0.473 356 R N -0.296 120.271 120.500 0.113 0.000 2.621 356 R HA 0.632 4.969 4.340 -0.004 0.000 0.284 356 R C -2.306 174.126 176.300 0.220 0.000 0.998 356 R CA -1.065 55.116 56.100 0.134 0.000 0.895 356 R CB 1.781 32.124 30.300 0.072 0.000 1.195 356 R HN 0.305 nan 8.270 nan 0.000 0.450 357 F N 3.080 123.072 119.950 0.070 0.000 2.574 357 F HA 0.429 4.954 4.527 -0.003 0.000 0.313 357 F C -1.635 174.226 175.800 0.102 0.000 1.130 357 F CA -0.572 57.468 58.000 0.067 0.000 0.936 357 F CB 1.780 40.828 39.000 0.081 0.000 1.219 357 F HN 0.715 nan 8.300 nan 0.000 0.445 358 H N 4.076 122.491 119.070 -1.091 0.000 2.934 358 H HA 0.702 5.257 4.556 -0.002 0.000 0.340 358 H C -1.196 173.378 175.328 -1.256 0.000 1.008 358 H CA -0.297 55.162 56.048 -0.982 0.000 1.317 358 H CB 1.724 31.220 29.762 -0.445 0.000 1.670 358 H HN 0.905 nan 8.280 nan 0.000 0.516 359 A N 5.970 127.917 122.820 -1.455 0.000 2.354 359 A HA 0.450 4.767 4.320 -0.004 0.000 0.269 359 A C -2.289 174.872 177.584 -0.704 0.000 1.109 359 A CA -1.311 50.069 52.037 -1.095 0.000 0.800 359 A CB -0.109 18.494 19.000 -0.662 0.000 1.045 359 A HN 0.605 nan 8.150 nan 0.000 0.489 360 P HA 0.437 nan 4.420 nan 0.000 0.276 360 P C 0.167 177.393 177.300 -0.124 0.000 1.244 360 P CA 0.122 63.084 63.100 -0.230 0.000 0.801 360 P CB 1.412 33.015 31.700 -0.162 0.000 1.006 361 G N -1.088 107.686 108.800 -0.043 0.000 3.140 361 G HA2 0.762 4.720 3.960 -0.004 0.000 0.271 361 G HA3 0.762 4.720 3.960 -0.004 0.000 0.271 361 G C -0.507 174.426 174.900 0.056 0.000 1.370 361 G CA -0.688 44.420 45.100 0.014 0.000 1.014 361 G HN 0.817 nan 8.290 nan 0.000 0.541 362 G N -2.098 106.756 108.800 0.090 0.000 2.406 362 G HA2 0.392 4.350 3.960 -0.004 0.000 0.680 362 G HA3 0.392 4.350 3.960 -0.004 0.000 0.680 362 G C -0.824 174.208 174.900 0.221 0.000 1.338 362 G CA -0.566 44.614 45.100 0.135 0.000 0.941 362 G HN 1.288 nan 8.290 nan 0.000 0.633 363 F N 2.044 122.027 119.950 0.055 0.000 2.578 363 F HA 0.454 4.978 4.527 -0.004 0.000 0.381 363 F C 1.609 177.470 175.800 0.101 0.000 1.069 363 F CA 0.881 58.924 58.000 0.071 0.000 1.231 363 F CB 0.591 39.630 39.000 0.065 0.000 1.086 363 F HN 2.187 nan 8.300 nan 0.000 0.564 364 G N 3.842 112.687 108.800 0.076 0.000 2.159 364 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.256 364 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.256 364 G C -0.479 174.475 174.900 0.090 0.000 0.977 364 G CA 0.117 45.211 45.100 -0.010 0.000 0.652 364 G HN 0.785 nan 8.290 nan 0.000 0.531 365 V N 0.879 120.864 119.914 0.118 0.000 2.370 365 V HA 0.688 4.806 4.120 -0.004 0.000 0.279 365 V C 0.544 176.721 176.094 0.140 0.000 1.029 365 V CA -0.579 61.795 62.300 0.123 0.000 0.870 365 V CB 1.605 33.495 31.823 0.111 0.000 0.984 365 V HN 0.444 nan 8.190 nan 0.000 0.451 366 R N 4.979 125.571 120.500 0.153 0.000 2.476 366 R HA 0.328 4.666 4.340 -0.004 0.000 0.305 366 R C -1.465 174.979 176.300 0.240 0.000 0.965 366 R CA -0.580 55.615 56.100 0.158 0.000 0.867 366 R CB 1.443 31.797 30.300 0.091 0.000 1.176 366 R HN 0.856 nan 8.270 nan 0.000 0.447 367 W N 6.569 127.895 121.300 0.044 0.000 2.361 367 W HA 0.333 4.992 4.660 -0.002 0.000 0.314 367 W C -1.266 175.287 176.519 0.057 0.000 1.041 367 W CA -0.588 56.791 57.345 0.058 0.000 1.241 367 W CB 1.635 31.140 29.460 0.074 0.000 1.279 367 W HN 0.516 nan 8.180 nan 0.000 0.436 368 E N 4.824 124.704 120.200 -0.533 0.000 2.101 368 E HA 0.279 4.627 4.350 -0.004 0.000 0.260 368 E C -1.013 175.126 176.600 -0.768 0.000 0.897 368 E CA -0.155 55.955 56.400 -0.483 0.000 0.744 368 E CB 1.795 31.341 29.700 -0.257 0.000 1.140 368 E HN 0.337 nan 8.360 nan 0.000 0.419 369 S N 1.256 116.541 115.700 -0.690 0.000 2.556 369 S HA 0.151 4.618 4.470 -0.004 0.000 0.280 369 S C -0.014 174.450 174.600 -0.227 0.000 1.141 369 S CA -0.647 57.228 58.200 -0.540 0.000 0.883 369 S CB 0.358 63.012 63.200 -0.909 0.000 1.103 369 S HN 0.687 nan 8.310 nan 0.000 0.453 370 H N 2.815 121.747 119.070 -0.229 0.000 2.548 370 H HA 0.415 4.969 4.556 -0.003 0.000 0.265 370 H C 1.044 176.211 175.328 -0.268 0.000 0.969 370 H CA 0.228 56.161 56.048 -0.192 0.000 1.155 370 H CB -0.438 29.198 29.762 -0.210 0.000 1.394 370 H HN 0.606 nan 8.280 nan 0.000 0.570 371 I N -0.181 119.951 120.570 -0.731 0.000 2.779 371 I HA 0.269 4.437 4.170 -0.004 0.000 0.285 371 I C -0.693 175.081 176.117 -0.572 0.000 1.134 371 I CA -1.019 59.825 61.300 -0.760 0.000 1.398 371 I CB 0.496 38.126 38.000 -0.617 0.000 1.404 371 I HN 0.227 nan 8.210 nan 0.000 0.587 372 Y N 2.775 122.802 120.300 -0.455 0.000 2.670 372 Y HA 0.755 5.302 4.550 -0.004 0.000 0.334 372 Y C -0.554 175.345 175.900 -0.002 0.000 1.185 372 Y CA -1.552 56.402 58.100 -0.242 0.000 1.053 372 Y CB 0.462 38.885 38.460 -0.063 0.000 1.298 372 Y HN 0.820 nan 8.280 nan 0.000 0.459 373 A N 1.059 124.093 122.820 0.355 0.000 2.524 373 A HA 0.461 4.779 4.320 -0.004 0.000 0.250 373 A C 1.375 179.115 177.584 0.260 0.000 1.078 373 A CA 0.886 53.092 52.037 0.281 0.000 0.761 373 A CB -1.245 17.927 19.000 0.286 0.000 1.012 373 A HN 2.259 nan 8.150 nan 0.000 0.500 374 G N 0.726 109.603 108.800 0.129 0.000 2.195 374 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.246 374 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.246 374 G C 0.169 175.072 174.900 0.004 0.000 0.984 374 G CA 0.452 45.614 45.100 0.104 0.000 0.633 374 G HN 1.590 nan 8.290 nan 0.000 0.525 375 Y N 2.808 122.883 120.300 -0.376 0.000 2.442 375 Y HA 0.535 5.082 4.550 -0.004 0.000 0.330 375 Y C 0.503 176.247 175.900 -0.260 0.000 1.129 375 Y CA 0.631 58.381 58.100 -0.582 0.000 1.365 375 Y CB 0.901 38.625 38.460 -1.227 0.000 1.233 375 Y HN 0.069 nan 8.280 nan 0.000 0.529 376 T N 6.841 120.858 114.554 -0.896 0.000 2.744 376 T HA 0.308 4.656 4.350 -0.004 0.000 0.291 376 T C -0.652 173.434 174.700 -1.024 0.000 0.957 376 T CA -0.593 61.089 62.100 -0.697 0.000 1.002 376 T CB 0.446 69.110 68.868 -0.341 0.000 0.919 376 T HN 0.470 nan 8.240 nan 0.000 0.468 377 V N 8.000 127.588 119.914 -0.544 0.000 2.439 377 V HA 0.197 4.315 4.120 -0.004 0.000 0.271 377 V C -1.859 174.168 176.094 -0.110 0.000 1.040 377 V CA -1.555 60.623 62.300 -0.202 0.000 1.002 377 V CB 0.123 31.941 31.823 -0.008 0.000 1.000 377 V HN 0.703 nan 8.190 nan 0.000 0.477 378 P HA 0.265 nan 4.420 nan 0.000 0.276 378 P C -1.998 175.211 177.300 -0.150 0.000 1.244 378 P CA -1.788 61.307 63.100 -0.010 0.000 0.801 378 P CB 0.233 32.109 31.700 0.292 0.000 1.006 379 P HA -0.056 nan 4.420 nan 0.000 0.236 379 P C 0.598 177.593 177.300 -0.508 0.000 1.177 379 P CA 1.242 64.048 63.100 -0.490 0.000 0.773 379 P CB -0.108 31.235 31.700 -0.596 0.000 0.878 380 Y N -1.504 118.567 120.300 -0.382 0.000 2.516 380 Y HA 0.049 4.597 4.550 -0.004 0.000 0.291 380 Y C 1.182 176.700 175.900 -0.637 0.000 1.131 380 Y CA 0.203 57.914 58.100 -0.648 0.000 1.281 380 Y CB -0.535 37.311 38.460 -1.024 0.000 1.013 380 Y HN -0.058 nan 8.280 nan 0.000 0.554 381 Y N -0.876 119.561 120.300 0.229 0.000 2.805 381 Y HA 0.299 4.847 4.550 -0.004 0.000 0.321 381 Y C -0.025 175.945 175.900 0.117 0.000 1.203 381 Y CA -2.178 56.047 58.100 0.208 0.000 1.165 381 Y CB 0.244 38.856 38.460 0.254 0.000 1.371 381 Y HN -0.303 nan 8.280 nan 0.000 0.564 382 D N -0.208 120.352 120.400 0.268 0.000 2.400 382 D HA 0.027 4.665 4.640 -0.004 0.000 0.238 382 D C 0.915 177.303 176.300 0.147 0.000 1.157 382 D CA 0.560 54.645 54.000 0.141 0.000 0.889 382 D CB 0.907 41.758 40.800 0.084 0.000 1.199 382 D HN 0.550 nan 8.370 nan 0.000 0.436 383 S N 3.016 118.778 115.700 0.104 0.000 2.522 383 S HA -0.086 4.382 4.470 -0.004 0.000 0.227 383 S C 1.096 175.765 174.600 0.114 0.000 0.986 383 S CA -0.174 58.088 58.200 0.104 0.000 0.929 383 S CB -0.241 63.007 63.200 0.081 0.000 0.769 383 S HN 0.591 nan 8.310 nan 0.000 0.529 384 M N 2.805 122.471 119.600 0.110 0.000 2.251 384 M HA 0.263 4.741 4.480 -0.004 0.000 0.346 384 M C 0.658 177.047 176.300 0.149 0.000 1.499 384 M CA -0.017 55.345 55.300 0.104 0.000 1.128 384 M CB 0.442 33.085 32.600 0.073 0.000 1.809 384 M HN 0.503 nan 8.290 nan 0.000 0.464 385 I N 1.368 122.016 120.570 0.130 0.000 4.181 385 I HA 0.568 4.736 4.170 -0.004 0.000 0.331 385 I C 0.517 176.628 176.117 -0.009 0.000 1.312 385 I CA -0.224 61.155 61.300 0.131 0.000 1.146 385 I CB 0.450 38.498 38.000 0.080 0.000 1.074 385 I HN 0.639 nan 8.210 nan 0.000 0.402 386 G N 1.220 109.995 108.800 -0.041 0.000 2.523 386 G HA2 0.531 4.488 3.960 -0.004 0.000 0.291 386 G HA3 0.531 4.488 3.960 -0.004 0.000 0.291 386 G C -1.954 172.811 174.900 -0.226 0.000 1.450 386 G CA -0.873 44.044 45.100 -0.305 0.000 0.790 386 G HN 0.081 nan 8.290 nan 0.000 0.496 387 K N -0.026 120.139 120.400 -0.392 0.000 2.507 387 K HA 0.523 4.841 4.320 -0.004 0.000 0.251 387 K C -1.539 175.014 176.600 -0.080 0.000 0.943 387 K CA -0.796 55.400 56.287 -0.152 0.000 0.794 387 K CB 2.870 35.296 32.500 -0.123 0.000 1.188 387 K HN 0.329 nan 8.250 nan 0.000 0.428 388 L N 4.382 125.710 121.223 0.175 0.000 2.282 388 L HA 0.524 4.862 4.340 -0.004 0.000 0.288 388 L C -1.399 175.572 176.870 0.168 0.000 1.033 388 L CA -0.443 54.591 54.840 0.323 0.000 0.807 388 L CB 0.777 43.078 42.059 0.403 0.000 1.209 388 L HN 0.538 nan 8.230 nan 0.000 0.423 389 I N 4.910 125.569 120.570 0.149 0.000 2.436 389 I HA 0.422 4.589 4.170 -0.004 0.000 0.289 389 I C -0.816 175.376 176.117 0.124 0.000 1.010 389 I CA -0.048 61.315 61.300 0.104 0.000 1.098 389 I CB 1.695 39.727 38.000 0.053 0.000 1.266 389 I HN 0.505 nan 8.210 nan 0.000 0.434 390 C N 5.297 124.670 119.300 0.123 0.000 2.408 390 C HA 0.553 5.011 4.460 -0.004 0.000 0.321 390 C C -0.580 174.493 174.990 0.139 0.000 1.245 390 C CA -0.833 58.257 59.018 0.120 0.000 1.523 390 C CB 0.910 28.706 27.740 0.094 0.000 2.178 390 C HN 0.689 nan 8.230 nan 0.000 0.488 391 Y N 1.666 121.958 120.300 -0.014 0.000 2.468 391 Y HA 0.794 5.341 4.550 -0.004 0.000 0.342 391 Y C 0.150 175.994 175.900 -0.093 0.000 1.021 391 Y CA 0.089 58.167 58.100 -0.036 0.000 1.079 391 Y CB 1.581 40.007 38.460 -0.058 0.000 1.226 391 Y HN 0.831 nan 8.280 nan 0.000 0.460 392 G N 3.194 111.425 108.800 -0.949 0.000 2.682 392 G HA2 0.217 4.175 3.960 -0.004 0.000 0.290 392 G HA3 0.217 4.175 3.960 -0.004 0.000 0.290 392 G C -0.439 173.921 174.900 -0.900 0.000 1.425 392 G CA -0.540 44.102 45.100 -0.762 0.000 0.807 392 G HN 0.637 nan 8.290 nan 0.000 0.482 393 E N -0.613 119.324 120.200 -0.439 0.000 2.265 393 E HA -0.105 4.242 4.350 -0.004 0.000 0.196 393 E C 0.467 176.958 176.600 -0.181 0.000 0.996 393 E CA 1.312 57.572 56.400 -0.234 0.000 0.832 393 E CB -0.257 29.393 29.700 -0.084 0.000 0.756 393 E HN 0.525 nan 8.360 nan 0.000 0.491 394 N N -1.102 117.479 118.700 -0.198 0.000 2.853 394 N HA 0.172 4.910 4.740 -0.004 0.000 0.258 394 N C 0.190 175.575 175.510 -0.208 0.000 1.444 394 N CA -0.811 52.147 53.050 -0.153 0.000 0.837 394 N CB 1.085 39.498 38.487 -0.123 0.000 1.489 394 N HN -0.177 nan 8.380 nan 0.000 0.529 395 R N -0.591 119.706 120.500 -0.337 0.000 2.091 395 R HA -0.134 4.204 4.340 -0.004 0.000 0.238 395 R C 0.195 176.308 176.300 -0.311 0.000 1.136 395 R CA 1.956 57.705 56.100 -0.584 0.000 0.959 395 R CB -0.394 29.374 30.300 -0.887 0.000 0.856 395 R HN 0.626 nan 8.270 nan 0.000 0.437 396 D N -0.327 119.937 120.400 -0.226 0.000 2.117 396 D HA -0.134 4.503 4.640 -0.004 0.000 0.197 396 D C 1.902 178.142 176.300 -0.099 0.000 0.987 396 D CA 1.189 55.104 54.000 -0.142 0.000 0.829 396 D CB -0.143 40.591 40.800 -0.110 0.000 0.961 396 D HN 0.103 nan 8.370 nan 0.000 0.460 397 V N 1.367 121.213 119.914 -0.113 0.000 2.358 397 V HA -0.215 3.903 4.120 -0.004 0.000 0.246 397 V C 2.534 178.575 176.094 -0.088 0.000 1.047 397 V CA 1.697 63.939 62.300 -0.097 0.000 1.035 397 V CB -0.769 30.977 31.823 -0.128 0.000 0.658 397 V HN 0.175 nan 8.190 nan 0.000 0.452 398 A N 0.008 122.762 122.820 -0.109 0.000 1.883 398 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 398 A C 2.176 179.772 177.584 0.020 0.000 1.186 398 A CA 2.144 54.153 52.037 -0.046 0.000 0.624 398 A CB -0.570 18.432 19.000 0.004 0.000 0.822 398 A HN 0.514 nan 8.150 nan 0.000 0.444 399 I N -0.423 120.158 120.570 0.017 0.000 2.252 399 I HA -0.243 3.924 4.170 -0.004 0.000 0.245 399 I C 2.970 179.123 176.117 0.060 0.000 1.102 399 I CA 0.970 62.319 61.300 0.081 0.000 1.385 399 I CB -0.327 37.726 38.000 0.088 0.000 1.064 399 I HN 0.353 nan 8.210 nan 0.000 0.414 400 A N 0.878 123.711 122.820 0.022 0.000 1.908 400 A HA -0.220 4.098 4.320 -0.004 0.000 0.218 400 A C 2.389 179.989 177.584 0.026 0.000 1.181 400 A CA 1.607 53.657 52.037 0.021 0.000 0.627 400 A CB -0.578 18.424 19.000 0.004 0.000 0.818 400 A HN 0.312 nan 8.150 nan 0.000 0.445 401 R N -1.860 118.652 120.500 0.020 0.000 2.092 401 R HA -0.110 4.228 4.340 -0.004 0.000 0.231 401 R C 2.215 178.542 176.300 0.046 0.000 1.119 401 R CA 1.636 57.754 56.100 0.030 0.000 0.970 401 R CB -0.371 29.939 30.300 0.017 0.000 0.864 401 R HN 0.568 nan 8.270 nan 0.000 0.440 402 M N 1.426 121.061 119.600 0.059 0.000 2.086 402 M HA -0.164 4.314 4.480 -0.004 0.000 0.261 402 M C 1.647 177.981 176.300 0.056 0.000 1.067 402 M CA 1.806 57.149 55.300 0.072 0.000 1.116 402 M CB -0.048 32.608 32.600 0.094 0.000 1.348 402 M HN -0.119 nan 8.290 nan 0.000 0.407 403 K N -0.082 120.350 120.400 0.053 0.000 2.034 403 K HA -0.219 4.099 4.320 -0.004 0.000 0.214 403 K C 1.756 178.373 176.600 0.028 0.000 1.051 403 K CA 2.351 58.663 56.287 0.041 0.000 0.931 403 K CB -0.549 31.976 32.500 0.042 0.000 0.715 403 K HN 0.608 nan 8.250 nan 0.000 0.446 404 N N 0.043 118.760 118.700 0.027 0.000 2.188 404 N HA -0.114 4.623 4.740 -0.004 0.000 0.184 404 N C 1.851 177.368 175.510 0.011 0.000 1.018 404 N CA 0.705 53.766 53.050 0.019 0.000 0.858 404 N CB -0.089 38.411 38.487 0.023 0.000 0.989 404 N HN 0.181 nan 8.380 nan 0.000 0.426 405 A N 1.405 124.236 122.820 0.019 0.000 1.898 405 A HA -0.063 4.255 4.320 -0.004 0.000 0.216 405 A C 2.148 179.721 177.584 -0.018 0.000 1.181 405 A CA 0.962 53.002 52.037 0.006 0.000 0.620 405 A CB -0.715 18.307 19.000 0.038 0.000 0.819 405 A HN 0.162 nan 8.150 nan 0.000 0.442 406 L N -0.604 120.623 121.223 0.007 0.000 2.083 406 L HA -0.228 4.110 4.340 -0.004 0.000 0.209 406 L C 2.843 179.702 176.870 -0.018 0.000 1.083 406 L CA 1.153 55.995 54.840 0.003 0.000 0.752 406 L CB -0.418 41.656 42.059 0.025 0.000 0.899 406 L HN 0.420 nan 8.230 nan 0.000 0.433 407 Q N -0.282 119.509 119.800 -0.014 0.000 2.172 407 Q HA -0.195 4.142 4.340 -0.004 0.000 0.200 407 Q C 1.989 177.966 176.000 -0.038 0.000 0.964 407 Q CA 1.227 57.018 55.803 -0.019 0.000 0.855 407 Q CB -0.039 28.693 28.738 -0.009 0.000 0.918 407 Q HN 0.583 nan 8.270 nan 0.000 0.444 408 E N 0.259 120.431 120.200 -0.047 0.000 2.216 408 E HA -0.069 4.279 4.350 -0.004 0.000 0.192 408 E C 0.257 176.793 176.600 -0.107 0.000 0.988 408 E CA -0.220 56.144 56.400 -0.059 0.000 0.834 408 E CB 0.161 29.833 29.700 -0.047 0.000 0.772 408 E HN 0.027 nan 8.360 nan 0.000 0.479 409 L N 1.719 122.851 121.223 -0.152 0.000 2.462 409 L HA 0.144 4.481 4.340 -0.004 0.000 0.272 409 L C -0.618 176.148 176.870 -0.173 0.000 1.166 409 L CA 0.669 55.355 54.840 -0.257 0.000 0.880 409 L CB 0.404 42.302 42.059 -0.269 0.000 1.142 409 L HN -0.093 nan 8.230 nan 0.000 0.473 410 I N 6.959 127.398 120.570 -0.218 0.000 2.389 410 I HA 0.373 4.541 4.170 -0.004 0.000 0.288 410 I C -0.637 175.482 176.117 0.003 0.000 0.999 410 I CA -0.220 61.020 61.300 -0.101 0.000 1.129 410 I CB 1.216 39.162 38.000 -0.090 0.000 1.288 410 I HN 0.508 nan 8.210 nan 0.000 0.444 411 I N 5.505 126.129 120.570 0.090 0.000 2.542 411 I HA 0.297 4.464 4.170 -0.004 0.000 0.278 411 I C -1.157 175.026 176.117 0.110 0.000 1.069 411 I CA -0.491 60.925 61.300 0.194 0.000 1.100 411 I CB 1.143 39.273 38.000 0.217 0.000 1.204 411 I HN 0.400 nan 8.210 nan 0.000 0.470 412 D N 3.651 124.113 120.400 0.102 0.000 2.217 412 D HA 0.640 5.278 4.640 -0.004 0.000 0.248 412 D C 1.008 177.339 176.300 0.052 0.000 1.008 412 D CA 0.362 54.397 54.000 0.059 0.000 0.914 412 D CB 2.192 43.019 40.800 0.046 0.000 1.182 412 D HN 0.748 nan 8.370 nan 0.000 0.451 413 G N 0.354 109.172 108.800 0.029 0.000 2.259 413 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.217 413 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.217 413 G C 0.317 175.219 174.900 0.005 0.000 1.001 413 G CA 0.338 45.447 45.100 0.015 0.000 0.627 413 G HN 0.610 nan 8.290 nan 0.000 0.501 414 I N -2.237 118.341 120.570 0.013 0.000 3.042 414 I HA 0.823 4.991 4.170 -0.004 0.000 0.310 414 I C -0.347 175.777 176.117 0.011 0.000 1.117 414 I CA -1.639 59.665 61.300 0.006 0.000 1.003 414 I CB 1.709 39.714 38.000 0.008 0.000 1.228 414 I HN -0.082 nan 8.210 nan 0.000 0.443 415 K N 1.858 122.259 120.400 0.001 0.000 2.174 415 K HA 0.573 4.891 4.320 -0.004 0.000 0.275 415 K C -0.272 176.335 176.600 0.012 0.000 1.015 415 K CA -0.450 55.834 56.287 -0.004 0.000 0.933 415 K CB 1.555 34.040 32.500 -0.026 0.000 1.025 415 K HN 0.870 nan 8.250 nan 0.000 0.463 416 T N -1.914 112.649 114.554 0.015 0.000 2.838 416 T HA 0.216 4.564 4.350 -0.004 0.000 0.292 416 T C 0.213 174.926 174.700 0.022 0.000 1.113 416 T CA -1.036 61.087 62.100 0.038 0.000 1.008 416 T CB 0.960 69.871 68.868 0.072 0.000 1.259 416 T HN 0.598 nan 8.240 nan 0.000 0.520 417 N N 0.414 119.144 118.700 0.050 0.000 2.295 417 N HA 0.074 4.812 4.740 -0.004 0.000 0.221 417 N C 1.242 176.785 175.510 0.055 0.000 1.129 417 N CA -0.270 52.811 53.050 0.052 0.000 0.836 417 N CB -0.466 38.083 38.487 0.103 0.000 1.040 417 N HN 0.374 nan 8.380 nan 0.000 0.494 418 V N 0.768 120.713 119.914 0.052 0.000 2.332 418 V HA -0.246 3.871 4.120 -0.004 0.000 0.248 418 V C 1.607 177.718 176.094 0.028 0.000 1.055 418 V CA 2.051 64.380 62.300 0.048 0.000 1.038 418 V CB -0.439 31.410 31.823 0.044 0.000 0.651 418 V HN 0.251 nan 8.190 nan 0.000 0.450 419 D N -0.256 120.153 120.400 0.015 0.000 2.144 419 D HA -0.151 4.487 4.640 -0.004 0.000 0.199 419 D C 1.907 178.215 176.300 0.013 0.000 0.984 419 D CA 1.122 55.126 54.000 0.007 0.000 0.834 419 D CB -0.325 40.470 40.800 -0.007 0.000 0.955 419 D HN 0.382 nan 8.370 nan 0.000 0.465 420 L N 0.764 122.001 121.223 0.023 0.000 2.046 420 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 420 L C 1.941 178.827 176.870 0.025 0.000 1.077 420 L CA 1.647 56.514 54.840 0.045 0.000 0.747 420 L CB -0.456 41.666 42.059 0.104 0.000 0.896 420 L HN -0.101 nan 8.230 nan 0.000 0.432 421 Q N -0.118 119.695 119.800 0.022 0.000 2.084 421 Q HA -0.161 4.177 4.340 -0.004 0.000 0.202 421 Q C 2.396 178.385 176.000 -0.018 0.000 0.978 421 Q CA 2.129 57.928 55.803 -0.006 0.000 0.844 421 Q CB -0.367 28.383 28.738 0.020 0.000 0.898 421 Q HN 0.629 nan 8.270 nan 0.000 0.426 422 I N 0.377 120.949 120.570 0.004 0.000 2.208 422 I HA -0.305 3.863 4.170 -0.004 0.000 0.245 422 I C 2.506 178.628 176.117 0.008 0.000 1.097 422 I CA 1.205 62.510 61.300 0.009 0.000 1.363 422 I CB -0.212 37.795 38.000 0.013 0.000 1.051 422 I HN 0.154 nan 8.210 nan 0.000 0.413 423 R N 0.569 121.074 120.500 0.010 0.000 2.081 423 R HA -0.121 4.217 4.340 -0.004 0.000 0.235 423 R C 2.310 178.618 176.300 0.013 0.000 1.131 423 R CA 1.406 57.519 56.100 0.020 0.000 0.960 423 R CB -0.328 29.989 30.300 0.028 0.000 0.856 423 R HN 0.347 nan 8.270 nan 0.000 0.436 424 I N 0.297 120.844 120.570 -0.039 0.000 2.226 424 I HA -0.280 3.888 4.170 -0.004 0.000 0.245 424 I C 2.216 178.220 176.117 -0.189 0.000 1.100 424 I CA 1.001 62.220 61.300 -0.135 0.000 1.374 424 I CB -0.193 37.648 38.000 -0.265 0.000 1.057 424 I HN 0.143 nan 8.210 nan 0.000 0.413 425 M N 0.146 119.670 119.600 -0.126 0.000 2.213 425 M HA -0.191 4.287 4.480 -0.004 0.000 0.263 425 M C 1.640 178.026 176.300 0.144 0.000 1.062 425 M CA 1.788 57.108 55.300 0.032 0.000 1.105 425 M CB -1.619 31.010 32.600 0.048 0.000 1.385 425 M HN 0.307 nan 8.290 nan 0.000 0.417 426 N N 0.140 118.892 118.700 0.087 0.000 2.461 426 N HA -0.054 4.684 4.740 -0.004 0.000 0.188 426 N C 0.351 175.930 175.510 0.115 0.000 1.134 426 N CA -0.098 53.007 53.050 0.092 0.000 0.878 426 N CB 0.236 38.759 38.487 0.060 0.000 0.972 426 N HN 0.299 nan 8.380 nan 0.000 0.456 427 D N 1.270 121.760 120.400 0.152 0.000 2.383 427 D HA -0.026 4.612 4.640 -0.004 0.000 0.252 427 D C 0.559 176.970 176.300 0.184 0.000 1.166 427 D CA 0.258 54.367 54.000 0.181 0.000 0.879 427 D CB 0.934 41.873 40.800 0.230 0.000 1.164 427 D HN 0.203 nan 8.370 nan 0.000 0.462 428 E N 2.818 123.099 120.200 0.135 0.000 2.118 428 E HA -0.186 4.162 4.350 -0.004 0.000 0.195 428 E C 1.296 177.943 176.600 0.078 0.000 0.992 428 E CA 0.860 57.316 56.400 0.094 0.000 0.804 428 E CB 0.221 29.961 29.700 0.068 0.000 0.741 428 E HN 0.516 nan 8.360 nan 0.000 0.458 429 N N 0.252 118.990 118.700 0.063 0.000 2.216 429 N HA -0.132 4.606 4.740 -0.004 0.000 0.183 429 N C 1.657 177.133 175.510 -0.055 0.000 1.017 429 N CA 0.687 53.711 53.050 -0.043 0.000 0.861 429 N CB -0.338 38.018 38.487 -0.218 0.000 0.986 429 N HN 0.151 nan 8.380 nan 0.000 0.428 430 F N 2.187 122.053 119.950 -0.141 0.000 2.146 430 F HA -0.116 4.408 4.527 -0.004 0.000 0.298 430 F C 2.411 178.184 175.800 -0.044 0.000 1.096 430 F CA 1.234 59.177 58.000 -0.095 0.000 1.275 430 F CB -0.006 38.972 39.000 -0.036 0.000 1.008 430 F HN -0.025 nan 8.300 nan 0.000 0.480 431 Q N -1.042 118.735 119.800 -0.038 0.000 2.124 431 Q HA -0.279 4.058 4.340 -0.004 0.000 0.202 431 Q C 2.020 177.927 176.000 -0.156 0.000 0.977 431 Q CA 1.885 57.615 55.803 -0.121 0.000 0.850 431 Q CB -0.409 28.341 28.738 0.021 0.000 0.901 431 Q HN 0.604 nan 8.270 nan 0.000 0.429 432 H N -0.586 118.387 119.070 -0.161 0.000 2.357 432 H HA 0.067 4.621 4.556 -0.004 0.000 0.301 432 H C 0.517 175.730 175.328 -0.192 0.000 1.082 432 H CA 1.411 57.372 56.048 -0.146 0.000 1.342 432 H CB -0.046 29.658 29.762 -0.096 0.000 1.389 432 H HN 0.290 nan 8.280 nan 0.000 0.511 433 G N -2.343 106.298 108.800 -0.265 0.000 2.662 433 G HA2 0.252 4.210 3.960 -0.004 0.000 0.686 433 G HA3 0.252 4.210 3.960 -0.004 0.000 0.686 433 G C 0.700 175.501 174.900 -0.165 0.000 1.271 433 G CA 0.111 45.019 45.100 -0.320 0.000 0.816 433 G HN 1.277 nan 8.290 nan 0.000 0.608 434 G N -1.325 107.414 108.800 -0.101 0.000 2.147 434 G HA2 0.167 4.124 3.960 -0.004 0.000 0.244 434 G HA3 0.167 4.124 3.960 -0.004 0.000 0.244 434 G C 0.978 175.889 174.900 0.018 0.000 1.005 434 G CA 1.419 46.514 45.100 -0.008 0.000 0.713 434 G HN 2.814 nan 8.290 nan 0.000 0.515 435 T N -0.541 113.998 114.554 -0.024 0.000 2.932 435 T HA 0.418 4.765 4.350 -0.004 0.000 0.312 435 T C 0.912 175.650 174.700 0.064 0.000 1.071 435 T CA 0.138 62.207 62.100 -0.052 0.000 1.128 435 T CB 1.152 69.838 68.868 -0.302 0.000 0.984 435 T HN 0.857 nan 8.240 nan 0.000 0.549 436 N N 1.988 120.755 118.700 0.112 0.000 2.364 436 N HA 0.182 4.919 4.740 -0.004 0.000 0.264 436 N C 1.534 177.093 175.510 0.083 0.000 1.263 436 N CA -0.773 52.342 53.050 0.107 0.000 0.959 436 N CB 0.809 39.365 38.487 0.115 0.000 1.204 436 N HN 0.790 nan 8.380 nan 0.000 0.550 437 I N -3.158 117.380 120.570 -0.054 0.000 2.916 437 I HA -0.145 4.023 4.170 -0.004 0.000 0.267 437 I C 0.871 176.875 176.117 -0.187 0.000 1.263 437 I CA 0.886 62.105 61.300 -0.134 0.000 1.471 437 I CB -0.473 37.418 38.000 -0.180 0.000 1.089 437 I HN 0.459 nan 8.210 nan 0.000 0.468 438 H N -0.924 118.211 119.070 0.108 0.000 2.551 438 H HA 0.065 4.619 4.556 -0.004 0.000 0.271 438 H C 1.506 176.872 175.328 0.063 0.000 0.984 438 H CA 0.369 56.453 56.048 0.059 0.000 1.164 438 H CB -0.174 29.616 29.762 0.047 0.000 1.437 438 H HN 0.449 nan 8.280 nan 0.000 0.550 439 Y N 1.713 122.071 120.300 0.097 0.000 2.114 439 Y HA -0.236 4.312 4.550 -0.004 0.000 0.284 439 Y C 2.401 178.329 175.900 0.047 0.000 1.143 439 Y CA 1.147 59.295 58.100 0.079 0.000 1.135 439 Y CB -0.334 38.177 38.460 0.085 0.000 0.980 439 Y HN 0.099 nan 8.280 nan 0.000 0.499 440 L N 0.855 122.120 121.223 0.071 0.000 2.042 440 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 440 L C 2.051 178.841 176.870 -0.133 0.000 1.076 440 L CA 2.151 56.973 54.840 -0.031 0.000 0.749 440 L CB -0.875 41.192 42.059 0.014 0.000 0.893 440 L HN 0.333 nan 8.230 nan 0.000 0.432 441 E N -0.878 119.257 120.200 -0.108 0.000 2.150 441 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 441 E C 2.114 178.642 176.600 -0.121 0.000 0.985 441 E CA 0.998 57.329 56.400 -0.115 0.000 0.814 441 E CB -0.011 29.631 29.700 -0.098 0.000 0.752 441 E HN 0.492 nan 8.360 nan 0.000 0.466 442 K N 0.787 121.095 120.400 -0.153 0.000 2.097 442 K HA -0.142 4.176 4.320 -0.004 0.000 0.205 442 K C 2.150 178.611 176.600 -0.232 0.000 1.050 442 K CA 0.905 57.086 56.287 -0.176 0.000 0.938 442 K CB -0.021 32.373 32.500 -0.177 0.000 0.718 442 K HN -0.052 nan 8.250 nan 0.000 0.442 443 K N 1.110 121.289 120.400 -0.369 0.000 2.025 443 K HA -0.076 4.242 4.320 -0.004 0.000 0.207 443 K C 0.903 177.427 176.600 -0.126 0.000 1.049 443 K CA 0.677 56.782 56.287 -0.303 0.000 0.933 443 K CB -0.012 32.263 32.500 -0.375 0.000 0.714 443 K HN -0.005 nan 8.250 nan 0.000 0.438 444 L N 0.000 121.168 121.223 -0.092 0.000 2.949 444 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 444 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 444 L CB 0.000 42.072 42.059 0.021 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502