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 2c5u_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXQELFNNLX ELCKDSQRKF FYSDDVSASG RTYRIFSYNY ASYSDWLLPD DATA SEQUENCE ALECRGIXFE XDGEKPVRIA SRPXEKFFNL NENPFTXNID LNDVDYILTK DATA SEQUENCE EDGSLVSTYL DGDEILFKSK GSIKSEQALX ANGILXNINH HRLRDRLKEL DATA SEQUENCE AEDGFTANFE FVAPTNRIVL AYQEXKIILL NVRENETGEY ISYDDIYKDA DATA SEQUENCE TLRPYLVERY EIDSPKWIEE AKNAENIEGY VAVXKDGSHF KIKSDWYVSL DATA SEQUENCE HSTKSSLDNP EKLFKTIIDG ASDDLKAXYA DDEYSYRKIE AFETTYLKYL DATA SEQUENCE DRALFLVLDC HNKHCGKDRK TYAXEAQGVA KGAGXDHLFG IIXSLYQGYD DATA SEQUENCE SQEKVXCEIE QNFLKNYKKF IPEGY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.626 174.600 0.043 0.000 1.055 0 S CA 0.000 58.211 58.200 0.018 0.000 1.107 0 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 E N 0.254 120.491 120.200 0.063 0.000 2.106 3 E HA -0.144 4.207 4.350 0.001 0.000 0.192 3 E C 1.639 178.249 176.600 0.017 0.000 0.984 3 E CA 1.405 57.824 56.400 0.032 0.000 0.806 3 E CB 0.040 29.750 29.700 0.016 0.000 0.750 3 E HN 0.301 nan 8.360 nan 0.000 0.458 4 L N 0.495 121.750 121.223 0.053 0.000 2.046 4 L HA -0.112 4.229 4.340 0.001 0.000 0.208 4 L C 2.078 178.924 176.870 -0.039 0.000 1.077 4 L CA 1.689 56.549 54.840 0.034 0.000 0.747 4 L CB -0.888 41.240 42.059 0.115 0.000 0.896 4 L HN 0.230 nan 8.230 nan 0.000 0.432 5 F N 0.672 120.522 119.950 -0.168 0.000 2.095 5 F HA -0.249 4.278 4.527 0.001 0.000 0.298 5 F C 2.297 177.880 175.800 -0.362 0.000 1.104 5 F CA 1.973 59.680 58.000 -0.489 0.000 1.232 5 F CB -0.450 38.208 39.000 -0.570 0.000 0.987 5 F HN 0.265 nan 8.300 nan 0.000 0.475 6 N N 0.727 119.334 118.700 -0.155 0.000 2.120 6 N HA -0.197 4.544 4.740 0.001 0.000 0.188 6 N C 1.507 176.871 175.510 -0.244 0.000 1.024 6 N CA 1.398 54.336 53.050 -0.187 0.000 0.852 6 N CB -0.821 37.643 38.487 -0.038 0.000 1.003 6 N HN 0.374 nan 8.380 nan 0.000 0.424 7 N N 1.011 119.586 118.700 -0.208 0.000 2.166 7 N HA -0.021 4.720 4.740 0.001 0.000 0.186 7 N C 0.947 176.285 175.510 -0.287 0.000 1.019 7 N CA 0.283 53.215 53.050 -0.197 0.000 0.856 7 N CB -0.104 38.294 38.487 -0.149 0.000 0.993 7 N HN 0.241 nan 8.380 nan 0.000 0.426 11 L N 0.646 121.852 121.223 -0.028 0.000 2.217 11 L HA 0.022 4.363 4.340 0.001 0.000 0.211 11 L C 1.653 178.658 176.870 0.225 0.000 1.107 11 L CA 1.191 56.050 54.840 0.031 0.000 0.783 11 L CB -0.199 41.700 42.059 -0.266 0.000 0.919 11 L HN 0.275 nan 8.230 nan 0.000 0.442 12 C N -0.386 119.053 119.300 0.231 0.000 2.576 12 C HA -0.005 4.455 4.460 0.001 0.000 0.267 12 C C 2.500 177.609 174.990 0.199 0.000 1.364 12 C CA -0.063 59.130 59.018 0.291 0.000 1.723 12 C CB -0.950 27.034 27.740 0.408 0.000 1.778 12 C HN 0.410 nan 8.230 nan 0.000 0.572 13 K N 1.903 122.388 120.400 0.143 0.000 2.097 13 K HA -0.127 4.194 4.320 0.001 0.000 0.205 13 K C 1.457 178.100 176.600 0.071 0.000 1.050 13 K CA 1.954 58.298 56.287 0.094 0.000 0.938 13 K CB -0.173 32.363 32.500 0.061 0.000 0.718 13 K HN 0.662 nan 8.250 nan 0.000 0.442 14 D N 0.277 120.724 120.400 0.079 0.000 2.157 14 D HA -0.133 4.508 4.640 0.001 0.000 0.197 14 D C 0.774 177.092 176.300 0.030 0.000 0.995 14 D CA 1.060 55.085 54.000 0.042 0.000 0.860 14 D CB -0.138 40.694 40.800 0.053 0.000 1.016 14 D HN 0.029 nan 8.370 nan 0.000 0.452 15 S N -2.715 113.015 115.700 0.050 0.000 2.565 15 S HA 0.242 4.713 4.470 0.001 0.000 0.274 15 S C -0.635 173.996 174.600 0.053 0.000 1.144 15 S CA -0.741 57.480 58.200 0.034 0.000 0.849 15 S CB 1.373 64.573 63.200 -0.001 0.000 1.103 15 S HN 0.051 nan 8.310 nan 0.000 0.455 16 Q N 1.839 121.651 119.800 0.020 0.000 2.443 16 Q HA 0.037 4.378 4.340 0.001 0.000 0.213 16 Q C 1.884 177.883 176.000 -0.002 0.000 0.982 16 Q CA 1.133 56.927 55.803 -0.016 0.000 0.894 16 Q CB -0.227 28.423 28.738 -0.145 0.000 0.947 16 Q HN 0.566 nan 8.270 nan 0.000 0.480 17 R N 0.484 120.992 120.500 0.013 0.000 2.115 17 R HA -0.067 4.274 4.340 0.001 0.000 0.230 17 R C 1.411 177.754 176.300 0.072 0.000 1.111 17 R CA 1.152 57.286 56.100 0.055 0.000 0.976 17 R CB 0.214 30.514 30.300 0.000 0.000 0.870 17 R HN 0.226 nan 8.270 nan 0.000 0.445 18 K N -0.835 119.558 120.400 -0.011 0.000 3.590 18 K HA 0.145 4.466 4.320 0.001 0.000 0.170 18 K C -0.326 176.148 176.600 -0.210 0.000 1.138 18 K CA -0.237 55.907 56.287 -0.239 0.000 1.560 18 K CB 0.069 32.365 32.500 -0.339 0.000 2.149 18 K HN -0.112 nan 8.250 nan 0.000 0.487 19 F N 1.527 121.570 119.950 0.155 0.000 2.394 19 F HA 0.323 4.851 4.527 0.001 0.000 0.340 19 F C 0.001 175.949 175.800 0.246 0.000 1.105 19 F CA -0.807 57.288 58.000 0.157 0.000 1.124 19 F CB 0.958 40.005 39.000 0.078 0.000 1.145 19 F HN 0.255 nan 8.300 nan 0.000 0.505 20 F N 1.563 121.690 119.950 0.295 0.000 2.711 20 F HA 0.740 5.268 4.527 0.001 0.000 0.313 20 F C -1.833 174.041 175.800 0.123 0.000 1.141 20 F CA -1.963 56.114 58.000 0.129 0.000 0.941 20 F CB 1.202 40.195 39.000 -0.011 0.000 1.349 20 F HN 0.432 nan 8.300 nan 0.000 0.464 21 Y N -0.126 120.220 120.300 0.077 0.000 2.605 21 Y HA 0.878 5.428 4.550 0.001 0.000 0.343 21 Y C -1.230 174.695 175.900 0.041 0.000 1.036 21 Y CA -1.239 56.712 58.100 -0.248 0.000 1.065 21 Y CB 1.807 39.787 38.460 -0.801 0.000 1.288 21 Y HN 0.953 nan 8.280 nan 0.000 0.481 22 S N 0.695 116.497 115.700 0.171 0.000 2.536 22 S HA 0.489 4.960 4.470 0.001 0.000 0.271 22 S C -2.001 172.699 174.600 0.166 0.000 1.134 22 S CA -0.938 57.346 58.200 0.140 0.000 0.897 22 S CB 1.950 65.245 63.200 0.158 0.000 1.094 22 S HN 0.606 nan 8.310 nan 0.000 0.473 23 D N 1.708 122.198 120.400 0.151 0.000 2.177 23 D HA 0.689 5.330 4.640 0.001 0.000 0.247 23 D C -0.891 175.471 176.300 0.103 0.000 1.063 23 D CA 0.220 54.301 54.000 0.135 0.000 0.867 23 D CB 1.340 42.219 40.800 0.131 0.000 1.168 23 D HN 0.498 nan 8.370 nan 0.000 0.445 24 D N -0.077 120.394 120.400 0.119 0.000 2.547 24 D HA 0.500 5.140 4.640 0.001 0.000 0.231 24 D C -0.912 175.475 176.300 0.144 0.000 1.099 24 D CA -0.536 53.532 54.000 0.114 0.000 0.901 24 D CB 2.347 43.209 40.800 0.103 0.000 1.478 24 D HN -0.075 nan 8.370 nan 0.000 0.471 25 V N 1.092 121.081 119.914 0.125 0.000 2.531 25 V HA 0.468 4.589 4.120 0.001 0.000 0.301 25 V C 0.371 176.559 176.094 0.158 0.000 1.034 25 V CA -0.908 61.468 62.300 0.126 0.000 0.865 25 V CB 1.458 33.323 31.823 0.069 0.000 0.995 25 V HN 0.662 nan 8.190 nan 0.000 0.424 26 S N 3.631 119.470 115.700 0.233 0.000 2.645 26 S HA 0.583 5.054 4.470 0.001 0.000 0.266 26 S C 1.464 176.151 174.600 0.145 0.000 1.258 26 S CA 0.093 58.432 58.200 0.232 0.000 0.990 26 S CB 1.618 65.050 63.200 0.386 0.000 0.967 26 S HN 1.260 nan 8.310 nan 0.000 0.556 27 A N 1.295 124.186 122.820 0.117 0.000 2.032 27 A HA -0.076 4.244 4.320 0.001 0.000 0.221 27 A C 2.288 179.913 177.584 0.067 0.000 1.165 27 A CA 1.960 54.042 52.037 0.075 0.000 0.645 27 A CB -1.453 17.582 19.000 0.057 0.000 0.807 27 A HN 1.371 nan 8.150 nan 0.000 0.453 28 S N -2.293 113.460 115.700 0.088 0.000 2.562 28 S HA 0.370 4.841 4.470 0.001 0.000 0.221 28 S C 1.420 176.054 174.600 0.057 0.000 0.975 28 S CA 1.083 59.324 58.200 0.067 0.000 0.918 28 S CB -0.215 63.032 63.200 0.078 0.000 0.772 28 S HN 1.936 nan 8.310 nan 0.000 0.531 29 G N 1.142 109.982 108.800 0.067 0.000 2.175 29 G HA2 -0.243 3.717 3.960 0.001 0.000 0.244 29 G HA3 -0.243 3.717 3.960 0.001 0.000 0.244 29 G C 0.101 175.006 174.900 0.010 0.000 0.982 29 G CA -0.167 44.956 45.100 0.038 0.000 0.641 29 G HN 0.583 nan 8.290 nan 0.000 0.527 30 R N 1.192 121.701 120.500 0.015 0.000 2.490 30 R HA 0.471 4.812 4.340 0.001 0.000 0.280 30 R C 0.683 176.829 176.300 -0.257 0.000 1.077 30 R CA 0.622 56.635 56.100 -0.145 0.000 1.065 30 R CB 0.503 30.692 30.300 -0.185 0.000 1.003 30 R HN 0.375 nan 8.270 nan 0.000 0.470 31 T N 0.324 114.667 114.554 -0.352 0.000 2.744 31 T HA 0.393 4.743 4.350 0.001 0.000 0.291 31 T C -0.658 173.808 174.700 -0.390 0.000 0.957 31 T CA -0.571 61.382 62.100 -0.245 0.000 1.002 31 T CB 0.331 69.127 68.868 -0.120 0.000 0.919 31 T HN 0.345 nan 8.240 nan 0.000 0.468 32 Y N 1.229 121.545 120.300 0.027 0.000 2.524 32 Y HA 0.649 5.200 4.550 0.002 0.000 0.344 32 Y C 0.447 176.377 175.900 0.050 0.000 1.012 32 Y CA -1.409 56.708 58.100 0.028 0.000 1.068 32 Y CB 2.179 40.610 38.460 -0.049 0.000 1.249 32 Y HN 0.694 nan 8.280 nan 0.000 0.468 33 R N 3.025 123.684 120.500 0.266 0.000 2.439 33 R HA 0.658 4.999 4.340 0.001 0.000 0.310 33 R C -1.880 174.537 176.300 0.195 0.000 0.955 33 R CA -0.335 55.865 56.100 0.167 0.000 0.853 33 R CB 0.667 31.021 30.300 0.090 0.000 1.171 33 R HN 0.786 nan 8.270 nan 0.000 0.449 34 I N 4.845 125.470 120.570 0.090 0.000 2.359 34 I HA 0.326 4.497 4.170 0.001 0.000 0.294 34 I C -0.743 175.357 176.117 -0.028 0.000 0.987 34 I CA -0.748 60.618 61.300 0.109 0.000 1.225 34 I CB 1.329 39.371 38.000 0.069 0.000 1.366 34 I HN 0.505 nan 8.210 nan 0.000 0.466 35 F N 4.432 124.451 119.950 0.116 0.000 2.415 35 F HA 0.494 5.022 4.527 0.001 0.000 0.348 35 F C 0.587 176.347 175.800 -0.067 0.000 1.119 35 F CA 0.093 58.117 58.000 0.039 0.000 1.069 35 F CB 1.706 40.756 39.000 0.084 0.000 1.124 35 F HN 0.388 nan 8.300 nan 0.000 0.472 36 S N 2.879 118.444 115.700 -0.225 0.000 2.903 36 S HA 0.792 5.263 4.470 0.001 0.000 0.314 36 S C -1.744 172.695 174.600 -0.267 0.000 1.177 36 S CA -0.451 57.588 58.200 -0.268 0.000 0.859 36 S CB 1.326 64.261 63.200 -0.442 0.000 1.265 36 S HN 0.544 nan 8.310 nan 0.000 0.584 37 Y N -0.234 119.936 120.300 -0.216 0.000 2.656 37 Y HA 0.620 5.170 4.550 0.001 0.000 0.334 37 Y C -0.162 175.829 175.900 0.151 0.000 1.179 37 Y CA -0.777 57.326 58.100 0.006 0.000 1.050 37 Y CB 0.400 38.866 38.460 0.010 0.000 1.308 37 Y HN 0.533 nan 8.280 nan 0.000 0.456 38 N N 0.090 118.689 118.700 -0.168 0.000 2.724 38 N HA 0.148 4.889 4.740 0.001 0.000 0.226 38 N C -1.339 173.744 175.510 -0.712 0.000 1.030 38 N CA 0.671 53.400 53.050 -0.534 0.000 1.038 38 N CB 0.482 38.780 38.487 -0.315 0.000 1.475 38 N HN 0.605 nan 8.380 nan 0.000 0.472 39 Y N 0.087 120.453 120.300 0.110 0.000 2.406 39 Y HA 0.693 5.243 4.550 0.001 0.000 0.340 39 Y C -0.487 175.442 175.900 0.047 0.000 0.975 39 Y CA -1.213 56.994 58.100 0.179 0.000 1.056 39 Y CB 2.169 40.694 38.460 0.107 0.000 1.210 39 Y HN 0.029 nan 8.280 nan 0.000 0.448 40 A N 1.611 124.546 122.820 0.191 0.000 2.488 40 A HA 0.738 5.059 4.320 0.001 0.000 0.298 40 A C -0.578 176.999 177.584 -0.012 0.000 1.044 40 A CA -0.664 51.215 52.037 -0.262 0.000 0.693 40 A CB 1.060 19.386 19.000 -1.122 0.000 1.272 40 A HN 0.733 nan 8.150 nan 0.000 0.402 41 S N 1.153 116.840 115.700 -0.022 0.000 2.707 41 S HA 0.415 4.886 4.470 0.001 0.000 0.276 41 S C 0.960 175.719 174.600 0.265 0.000 1.179 41 S CA 0.051 58.346 58.200 0.158 0.000 0.992 41 S CB 0.267 63.536 63.200 0.115 0.000 1.030 41 S HN 1.113 nan 8.310 nan 0.000 0.554 42 Y N 1.484 121.911 120.300 0.212 0.000 2.165 42 Y HA -0.212 4.339 4.550 0.002 0.000 0.286 42 Y C 2.674 178.687 175.900 0.187 0.000 1.155 42 Y CA 2.338 60.571 58.100 0.222 0.000 1.164 42 Y CB -0.642 37.837 38.460 0.031 0.000 0.978 42 Y HN 0.835 nan 8.280 nan 0.000 0.513 43 S N -0.358 115.351 115.700 0.016 0.000 2.382 43 S HA -0.213 4.258 4.470 0.001 0.000 0.228 43 S C 1.565 176.144 174.600 -0.035 0.000 1.027 43 S CA 1.474 59.624 58.200 -0.085 0.000 0.991 43 S CB -0.556 62.652 63.200 0.013 0.000 0.823 43 S HN 0.541 nan 8.310 nan 0.000 0.469 44 D N 0.928 121.326 120.400 -0.003 0.000 2.117 44 D HA -0.052 4.589 4.640 0.001 0.000 0.198 44 D C 1.436 177.812 176.300 0.126 0.000 0.982 44 D CA 0.942 54.953 54.000 0.019 0.000 0.828 44 D CB -0.594 40.096 40.800 -0.185 0.000 0.967 44 D HN 0.648 nan 8.370 nan 0.000 0.464 45 W N 0.438 121.892 121.300 0.256 0.000 2.538 45 W HA -0.082 4.579 4.660 0.002 0.000 0.254 45 W C 1.564 178.225 176.519 0.236 0.000 1.249 45 W CA -0.374 57.164 57.345 0.323 0.000 1.253 45 W CB 0.038 29.802 29.460 0.508 0.000 1.130 45 W HN -0.024 nan 8.180 nan 0.000 0.618 46 L N -0.275 121.089 121.223 0.235 0.000 2.418 46 L HA 0.111 4.452 4.340 0.001 0.000 0.218 46 L C 1.069 177.993 176.870 0.090 0.000 1.125 46 L CA 0.593 55.496 54.840 0.106 0.000 0.835 46 L CB -1.300 40.670 42.059 -0.148 0.000 0.953 46 L HN -0.130 nan 8.230 nan 0.000 0.454 47 L N 0.621 121.888 121.223 0.073 0.000 2.483 47 L HA 0.082 4.423 4.340 0.001 0.000 0.275 47 L C -1.673 175.188 176.870 -0.015 0.000 1.220 47 L CA -1.720 53.128 54.840 0.012 0.000 0.833 47 L CB -0.439 41.614 42.059 -0.009 0.000 1.102 47 L HN -0.066 nan 8.230 nan 0.000 0.490 48 P HA -0.086 nan 4.420 nan 0.000 0.255 48 P C -0.446 176.799 177.300 -0.092 0.000 1.161 48 P CA 0.539 63.611 63.100 -0.047 0.000 0.768 48 P CB 0.124 31.792 31.700 -0.054 0.000 0.746 49 D N 1.854 122.223 120.400 -0.053 0.000 2.955 49 D HA -0.264 4.376 4.640 0.001 0.000 0.226 49 D C 1.261 177.495 176.300 -0.110 0.000 1.178 49 D CA 1.384 55.343 54.000 -0.068 0.000 0.808 49 D CB -1.226 39.515 40.800 -0.099 0.000 1.099 49 D HN 0.464 nan 8.370 nan 0.000 0.421 50 A N -0.009 122.744 122.820 -0.112 0.000 1.933 50 A HA -0.101 4.219 4.320 0.001 0.000 0.218 50 A C 2.422 180.123 177.584 0.196 0.000 1.175 50 A CA 1.225 53.127 52.037 -0.225 0.000 0.628 50 A CB -0.426 18.494 19.000 -0.133 0.000 0.814 50 A HN 0.420 nan 8.150 nan 0.000 0.444 51 L N -0.414 120.972 121.223 0.271 0.000 2.353 51 L HA -0.113 4.228 4.340 0.001 0.000 0.220 51 L C 1.565 178.499 176.870 0.107 0.000 1.133 51 L CA 0.767 55.722 54.840 0.191 0.000 0.798 51 L CB -0.304 41.764 42.059 0.016 0.000 0.922 51 L HN 0.347 nan 8.230 nan 0.000 0.445 52 E N -1.218 119.029 120.200 0.078 0.000 2.476 52 E HA 0.018 4.369 4.350 0.001 0.000 0.196 52 E C 0.578 177.224 176.600 0.078 0.000 1.029 52 E CA 0.126 56.557 56.400 0.051 0.000 0.896 52 E CB 0.283 29.983 29.700 0.001 0.000 1.012 52 E HN 0.273 nan 8.360 nan 0.000 0.475 53 C N 1.792 121.168 119.300 0.127 0.000 2.285 53 C HA 0.286 4.746 4.460 0.001 0.000 0.361 53 C C 0.865 176.061 174.990 0.343 0.000 1.361 53 C CA -0.233 58.891 59.018 0.176 0.000 1.775 53 C CB -1.544 26.202 27.740 0.009 0.000 2.409 53 C HN 0.126 nan 8.230 nan 0.000 0.572 54 R N 0.100 120.777 120.500 0.294 0.000 2.681 54 R HA 0.430 4.771 4.340 0.001 0.000 0.277 54 R C 0.920 177.344 176.300 0.206 0.000 1.563 54 R CA 0.623 56.920 56.100 0.328 0.000 1.673 54 R CB -0.290 30.212 30.300 0.337 0.000 1.258 54 R HN 0.599 nan 8.270 nan 0.000 0.650 55 G N 1.762 110.671 108.800 0.181 0.000 2.211 55 G HA2 -0.234 3.727 3.960 0.001 0.000 0.201 55 G HA3 -0.234 3.727 3.960 0.001 0.000 0.201 55 G C 0.215 175.193 174.900 0.130 0.000 0.997 55 G CA -0.053 45.127 45.100 0.134 0.000 0.652 55 G HN 0.481 nan 8.290 nan 0.000 0.500 62 G N 3.066 111.838 108.800 -0.047 0.000 2.559 62 G HA2 -0.299 3.662 3.960 0.001 0.000 0.282 62 G HA3 -0.299 3.662 3.960 0.001 0.000 0.282 62 G C 0.577 175.464 174.900 -0.022 0.000 1.177 62 G CA 0.383 45.468 45.100 -0.026 0.000 0.960 62 G HN 0.407 nan 8.290 nan 0.000 0.540 63 E N 0.910 121.097 120.200 -0.022 0.000 2.498 63 E HA 0.206 4.557 4.350 0.001 0.000 0.203 63 E C 0.726 177.287 176.600 -0.066 0.000 1.013 63 E CA 0.208 56.609 56.400 0.002 0.000 0.927 63 E CB 0.839 30.561 29.700 0.037 0.000 1.012 63 E HN 0.365 nan 8.360 nan 0.000 0.482 64 K N 2.624 122.939 120.400 -0.141 0.000 2.213 64 K HA 0.230 4.551 4.320 0.001 0.000 0.270 64 K C -2.629 173.749 176.600 -0.369 0.000 1.002 64 K CA -2.409 53.729 56.287 -0.249 0.000 0.868 64 K CB 1.157 33.571 32.500 -0.145 0.000 1.093 64 K HN -0.211 nan 8.250 nan 0.000 0.454 65 P HA -0.000 nan 4.420 nan 0.000 0.280 65 P C 0.482 177.653 177.300 -0.214 0.000 1.244 65 P CA -0.453 62.325 63.100 -0.537 0.000 0.784 65 P CB 1.426 32.510 31.700 -1.028 0.000 0.913 66 V N 1.810 121.674 119.914 -0.084 0.000 2.685 66 V HA 0.209 4.330 4.120 0.001 0.000 0.244 66 V C 0.876 176.976 176.094 0.011 0.000 1.054 66 V CA 0.849 63.123 62.300 -0.042 0.000 1.076 66 V CB -0.771 31.027 31.823 -0.042 0.000 0.725 66 V HN 0.740 nan 8.190 nan 0.000 0.467 67 R N -0.703 119.840 120.500 0.072 0.000 2.741 67 R HA 0.484 4.825 4.340 0.001 0.000 0.276 67 R C -1.686 174.639 176.300 0.041 0.000 1.028 67 R CA -0.991 55.144 56.100 0.058 0.000 0.865 67 R CB 1.050 31.364 30.300 0.023 0.000 1.268 67 R HN 0.154 nan 8.270 nan 0.000 0.475 68 I N 2.431 122.923 120.570 -0.131 0.000 2.308 68 I HA 0.195 4.366 4.170 0.001 0.000 0.293 68 I C 1.162 177.183 176.117 -0.160 0.000 1.078 68 I CA -0.152 60.912 61.300 -0.393 0.000 1.292 68 I CB 1.603 39.333 38.000 -0.451 0.000 1.423 68 I HN 0.916 nan 8.210 nan 0.000 0.493 69 A N 4.395 127.177 122.820 -0.064 0.000 1.975 69 A HA 0.060 4.381 4.320 0.001 0.000 0.215 69 A C 1.067 178.657 177.584 0.010 0.000 1.170 69 A CA 0.679 52.747 52.037 0.052 0.000 0.656 69 A CB 0.187 19.296 19.000 0.181 0.000 0.821 69 A HN 0.576 nan 8.150 nan 0.000 0.449 70 S N -1.606 114.055 115.700 -0.064 0.000 2.546 70 S HA 0.610 5.081 4.470 0.001 0.000 0.272 70 S C -1.119 173.444 174.600 -0.061 0.000 1.140 70 S CA -0.682 57.503 58.200 -0.024 0.000 0.920 70 S CB 1.334 64.531 63.200 -0.005 0.000 1.083 70 S HN 0.336 nan 8.310 nan 0.000 0.476 71 R N 4.290 124.771 120.500 -0.033 0.000 2.443 71 R HA 0.476 4.817 4.340 0.001 0.000 0.287 71 R C -2.620 173.681 176.300 0.002 0.000 1.425 71 R CA -1.772 54.297 56.100 -0.052 0.000 1.300 71 R CB 1.026 31.262 30.300 -0.107 0.000 1.129 71 R HN 0.412 nan 8.270 nan 0.000 0.577 75 K N 1.365 121.672 120.400 -0.155 0.000 2.412 75 K HA 0.399 4.720 4.320 0.001 0.000 0.281 75 K C -0.727 175.489 176.600 -0.641 0.000 1.027 75 K CA 0.068 56.040 56.287 -0.524 0.000 0.989 75 K CB -0.165 31.712 32.500 -1.039 0.000 0.935 75 K HN 0.434 nan 8.250 nan 0.000 0.475 76 F N 1.767 121.218 119.950 -0.832 0.000 2.629 76 F HA 0.713 5.241 4.527 0.001 0.000 0.316 76 F C -1.086 174.170 175.800 -0.907 0.000 1.081 76 F CA -1.358 56.171 58.000 -0.786 0.000 0.954 76 F CB 1.009 39.875 39.000 -0.222 0.000 1.337 76 F HN 0.263 nan 8.300 nan 0.000 0.474 77 F N -0.314 119.760 119.950 0.207 0.000 2.661 77 F HA 0.521 5.049 4.527 0.001 0.000 0.347 77 F C -0.251 175.719 175.800 0.283 0.000 1.086 77 F CA -1.332 56.760 58.000 0.154 0.000 1.016 77 F CB 0.989 40.067 39.000 0.130 0.000 1.368 77 F HN 0.436 nan 8.300 nan 0.000 0.505 78 N N 0.213 119.178 118.700 0.441 0.000 2.467 78 N HA 0.348 5.089 4.740 0.001 0.000 0.262 78 N C -1.053 174.651 175.510 0.322 0.000 1.234 78 N CA -0.612 52.660 53.050 0.370 0.000 0.952 78 N CB 0.460 39.112 38.487 0.275 0.000 1.158 78 N HN 0.398 nan 8.380 nan 0.000 0.463 79 L N 2.277 123.657 121.223 0.262 0.000 2.453 79 L HA 0.078 4.419 4.340 0.001 0.000 0.272 79 L C 0.194 177.081 176.870 0.029 0.000 1.182 79 L CA 0.354 55.194 54.840 -0.001 0.000 0.858 79 L CB -0.157 41.801 42.059 -0.168 0.000 1.120 79 L HN 0.585 nan 8.230 nan 0.000 0.474 80 N N 2.116 120.801 118.700 -0.026 0.000 2.741 80 N HA -0.262 4.479 4.740 0.001 0.000 0.250 80 N C 0.957 176.532 175.510 0.108 0.000 1.115 80 N CA 1.352 54.394 53.050 -0.013 0.000 0.724 80 N CB -0.892 37.568 38.487 -0.047 0.000 1.090 80 N HN 0.911 nan 8.380 nan 0.000 0.558 81 E N 0.680 120.970 120.200 0.149 0.000 2.122 81 E HA -0.102 4.249 4.350 0.001 0.000 0.190 81 E C 0.422 177.122 176.600 0.167 0.000 0.977 81 E CA 1.204 57.732 56.400 0.213 0.000 0.820 81 E CB 0.275 30.105 29.700 0.217 0.000 0.770 81 E HN 0.651 nan 8.360 nan 0.000 0.462 82 N N -2.618 116.087 118.700 0.007 0.000 3.106 82 N HA 0.179 4.919 4.740 0.001 0.000 0.253 82 N C -2.589 172.739 175.510 -0.303 0.000 1.506 82 N CA -1.227 51.720 53.050 -0.172 0.000 0.876 82 N CB 0.803 39.128 38.487 -0.270 0.000 1.452 82 N HN -0.370 nan 8.380 nan 0.000 0.542 83 P HA -0.075 nan 4.420 nan 0.000 0.217 83 P C 0.697 177.864 177.300 -0.222 0.000 1.148 83 P CA 1.435 64.219 63.100 -0.527 0.000 0.834 83 P CB -0.082 31.076 31.700 -0.904 0.000 0.783 84 F N -0.564 119.341 119.950 -0.075 0.000 2.202 84 F HA -0.150 4.378 4.527 0.001 0.000 0.301 84 F C 1.681 177.512 175.800 0.052 0.000 1.082 84 F CA 1.059 59.108 58.000 0.081 0.000 1.313 84 F CB -0.624 38.452 39.000 0.126 0.000 1.024 84 F HN 0.037 nan 8.300 nan 0.000 0.495 88 I N 1.177 121.698 120.570 -0.082 0.000 2.474 88 I HA 0.104 4.275 4.170 0.001 0.000 0.287 88 I C 0.394 176.483 176.117 -0.048 0.000 1.048 88 I CA 0.080 61.337 61.300 -0.072 0.000 1.383 88 I CB 0.722 38.618 38.000 -0.173 0.000 1.412 88 I HN 0.191 nan 8.210 nan 0.000 0.531 89 D N 6.890 127.288 120.400 -0.004 0.000 2.374 89 D HA 0.098 4.739 4.640 0.001 0.000 0.240 89 D C 1.190 177.518 176.300 0.045 0.000 1.229 89 D CA -0.140 53.867 54.000 0.012 0.000 0.895 89 D CB 0.681 41.493 40.800 0.021 0.000 1.046 89 D HN 0.399 nan 8.370 nan 0.000 0.498 90 L N 3.379 124.627 121.223 0.042 0.000 2.261 90 L HA -0.171 4.169 4.340 0.001 0.000 0.216 90 L C 1.897 178.852 176.870 0.141 0.000 1.114 90 L CA 0.572 55.480 54.840 0.114 0.000 0.777 90 L CB -0.382 41.716 42.059 0.065 0.000 0.910 90 L HN 0.326 nan 8.230 nan 0.000 0.440 91 N N -0.078 118.672 118.700 0.084 0.000 2.512 91 N HA -0.144 4.597 4.740 0.001 0.000 0.183 91 N C 1.042 176.592 175.510 0.067 0.000 1.073 91 N CA 0.659 53.754 53.050 0.075 0.000 0.911 91 N CB 0.066 38.580 38.487 0.045 0.000 0.964 91 N HN 0.164 nan 8.380 nan 0.000 0.447 92 D N -0.534 119.910 120.400 0.073 0.000 2.328 92 D HA 0.053 4.694 4.640 0.001 0.000 0.226 92 D C -0.385 175.942 176.300 0.046 0.000 1.066 92 D CA 0.090 54.120 54.000 0.050 0.000 0.861 92 D CB 0.258 41.084 40.800 0.044 0.000 0.912 92 D HN -0.008 nan 8.370 nan 0.000 0.521 93 V N 1.777 121.745 119.914 0.091 0.000 2.521 93 V HA -0.050 4.071 4.120 0.001 0.000 0.286 93 V C 1.431 177.480 176.094 -0.075 0.000 1.034 93 V CA 0.127 62.450 62.300 0.039 0.000 1.045 93 V CB 1.598 33.527 31.823 0.177 0.000 0.974 93 V HN -0.010 nan 8.190 nan 0.000 0.480 94 D N 3.509 123.782 120.400 -0.211 0.000 2.106 94 D HA 0.015 4.655 4.640 0.001 0.000 0.203 94 D C 0.181 176.390 176.300 -0.152 0.000 0.977 94 D CA 1.566 55.453 54.000 -0.188 0.000 0.844 94 D CB 0.356 40.991 40.800 -0.275 0.000 1.002 94 D HN 0.661 nan 8.370 nan 0.000 0.461 95 Y N -1.216 118.924 120.300 -0.266 0.000 2.725 95 Y HA 0.470 5.021 4.550 0.001 0.000 0.333 95 Y C -0.788 174.829 175.900 -0.473 0.000 1.242 95 Y CA -1.704 56.181 58.100 -0.359 0.000 1.059 95 Y CB 0.554 38.805 38.460 -0.348 0.000 1.306 95 Y HN -0.075 nan 8.280 nan 0.000 0.454 96 I N 0.193 120.584 120.570 -0.299 0.000 3.002 96 I HA 0.838 5.009 4.170 0.001 0.000 0.310 96 I C -1.670 174.411 176.117 -0.061 0.000 1.087 96 I CA -1.412 59.641 61.300 -0.411 0.000 1.017 96 I CB 2.573 40.035 38.000 -0.896 0.000 1.226 96 I HN 0.632 nan 8.210 nan 0.000 0.443 97 L N 1.707 122.940 121.223 0.016 0.000 2.370 97 L HA 0.461 4.802 4.340 0.001 0.000 0.266 97 L C -0.038 177.000 176.870 0.280 0.000 1.002 97 L CA -0.823 54.089 54.840 0.120 0.000 0.818 97 L CB 2.239 44.322 42.059 0.040 0.000 1.325 97 L HN 0.626 nan 8.230 nan 0.000 0.418 98 T N 1.611 116.358 114.554 0.322 0.000 2.867 98 T HA -0.006 4.345 4.350 0.001 0.000 0.297 98 T C 0.145 174.885 174.700 0.065 0.000 0.989 98 T CA 0.263 62.493 62.100 0.217 0.000 1.159 98 T CB 0.131 69.134 68.868 0.224 0.000 0.928 98 T HN 0.347 nan 8.240 nan 0.000 0.538 99 K N 4.185 124.549 120.400 -0.060 0.000 2.273 99 K HA 0.088 4.409 4.320 0.001 0.000 0.287 99 K C 0.209 176.802 176.600 -0.011 0.000 1.089 99 K CA -0.520 55.750 56.287 -0.029 0.000 0.909 99 K CB 0.380 32.840 32.500 -0.068 0.000 1.123 99 K HN 0.500 nan 8.250 nan 0.000 0.473 100 E N 2.345 122.580 120.200 0.057 0.000 2.390 100 E HA -0.022 4.329 4.350 0.001 0.000 0.261 100 E C -0.720 175.953 176.600 0.120 0.000 1.076 100 E CA -0.035 56.444 56.400 0.132 0.000 0.905 100 E CB 1.123 30.878 29.700 0.092 0.000 0.984 100 E HN 0.526 nan 8.360 nan 0.000 0.427 101 D N 0.903 121.461 120.400 0.264 0.000 2.479 101 D HA 0.397 5.038 4.640 0.001 0.000 0.247 101 D C -0.085 176.321 176.300 0.175 0.000 1.119 101 D CA -0.306 53.835 54.000 0.236 0.000 0.922 101 D CB 0.107 41.109 40.800 0.338 0.000 1.014 101 D HN 0.477 nan 8.370 nan 0.000 0.510 102 G N 0.586 109.411 108.800 0.042 0.000 3.433 102 G HA2 0.479 4.440 3.960 0.001 0.000 0.173 102 G HA3 0.479 4.440 3.960 0.001 0.000 0.173 102 G C -0.971 173.966 174.900 0.062 0.000 1.196 102 G CA -0.513 44.586 45.100 -0.002 0.000 1.062 102 G HN 0.239 nan 8.290 nan 0.000 0.699 103 S N -0.267 115.495 115.700 0.103 0.000 2.571 103 S HA 0.525 4.996 4.470 0.001 0.000 0.284 103 S C -0.987 173.674 174.600 0.102 0.000 1.128 103 S CA -0.417 57.849 58.200 0.110 0.000 0.970 103 S CB 1.949 65.226 63.200 0.127 0.000 1.039 103 S HN 0.778 nan 8.310 nan 0.000 0.485 104 L N 4.849 126.118 121.223 0.077 0.000 2.453 104 L HA 0.579 4.920 4.340 0.001 0.000 0.272 104 L C -0.575 176.336 176.870 0.069 0.000 1.182 104 L CA 0.211 55.103 54.840 0.087 0.000 0.858 104 L CB 0.469 42.582 42.059 0.089 0.000 1.120 104 L HN 0.509 nan 8.230 nan 0.000 0.474 105 V N 1.718 121.680 119.914 0.080 0.000 2.709 105 V HA 0.839 4.960 4.120 0.001 0.000 0.308 105 V C -0.317 175.956 176.094 0.298 0.000 1.062 105 V CA -0.472 61.861 62.300 0.055 0.000 0.901 105 V CB 1.522 33.146 31.823 -0.331 0.000 1.003 105 V HN 0.827 nan 8.190 nan 0.000 0.425 106 S N 2.298 118.242 115.700 0.408 0.000 2.526 106 S HA 0.740 5.210 4.470 0.001 0.000 0.293 106 S C 0.158 175.023 174.600 0.441 0.000 1.092 106 S CA -0.380 58.078 58.200 0.429 0.000 0.980 106 S CB 1.917 65.261 63.200 0.240 0.000 1.048 106 S HN 1.250 nan 8.310 nan 0.000 0.483 107 T N 0.518 115.239 114.554 0.280 0.000 2.868 107 T HA 0.614 4.964 4.350 0.001 0.000 0.292 107 T C -0.616 174.148 174.700 0.107 0.000 1.028 107 T CA -0.370 61.715 62.100 -0.026 0.000 1.059 107 T CB 0.099 68.880 68.868 -0.143 0.000 0.991 107 T HN 0.783 nan 8.240 nan 0.000 0.531 108 Y N -0.065 120.140 120.300 -0.159 0.000 2.521 108 Y HA 0.619 5.170 4.550 0.001 0.000 0.328 108 Y C -1.886 173.941 175.900 -0.122 0.000 1.151 108 Y CA -1.844 56.178 58.100 -0.129 0.000 1.054 108 Y CB 0.756 39.104 38.460 -0.186 0.000 1.338 108 Y HN 0.717 nan 8.280 nan 0.000 0.453 109 L N 3.497 124.705 121.223 -0.025 0.000 2.265 109 L HA 0.464 4.805 4.340 0.001 0.000 0.288 109 L C -0.969 175.926 176.870 0.042 0.000 1.058 109 L CA 0.207 55.000 54.840 -0.078 0.000 0.809 109 L CB 0.851 42.905 42.059 -0.009 0.000 1.179 109 L HN 0.819 nan 8.230 nan 0.000 0.429 110 D N 4.371 124.736 120.400 -0.058 0.000 2.464 110 D HA 0.565 5.206 4.640 0.001 0.000 0.243 110 D C 0.701 177.037 176.300 0.059 0.000 1.104 110 D CA 0.780 54.852 54.000 0.119 0.000 0.883 110 D CB 0.613 41.474 40.800 0.102 0.000 1.050 110 D HN 0.838 nan 8.370 nan 0.000 0.524 111 G N 3.965 112.811 108.800 0.077 0.000 2.595 111 G HA2 -0.327 3.633 3.960 0.001 0.000 0.297 111 G HA3 -0.327 3.633 3.960 0.001 0.000 0.297 111 G C 0.613 175.518 174.900 0.009 0.000 1.181 111 G CA 0.378 45.501 45.100 0.038 0.000 0.963 111 G HN 0.546 nan 8.290 nan 0.000 0.541 112 D N 2.138 122.534 120.400 -0.007 0.000 2.395 112 D HA 0.219 4.860 4.640 0.001 0.000 0.213 112 D C 0.296 176.570 176.300 -0.044 0.000 1.110 112 D CA 0.308 54.296 54.000 -0.020 0.000 0.835 112 D CB 0.498 41.290 40.800 -0.014 0.000 0.965 112 D HN 0.451 nan 8.370 nan 0.000 0.505 113 E N 0.955 121.117 120.200 -0.064 0.000 2.204 113 E HA 0.306 4.657 4.350 0.001 0.000 0.276 113 E C -0.320 176.163 176.600 -0.195 0.000 0.974 113 E CA -0.936 55.397 56.400 -0.111 0.000 0.815 113 E CB 2.648 32.284 29.700 -0.105 0.000 1.119 113 E HN -0.016 nan 8.360 nan 0.000 0.393 114 I N 3.583 124.015 120.570 -0.229 0.000 2.312 114 I HA 0.243 4.414 4.170 0.001 0.000 0.290 114 I C -1.161 174.674 176.117 -0.470 0.000 1.008 114 I CA -0.150 60.949 61.300 -0.334 0.000 1.226 114 I CB 0.023 37.862 38.000 -0.267 0.000 1.371 114 I HN 0.390 nan 8.210 nan 0.000 0.468 115 L N 6.536 127.336 121.223 -0.704 0.000 2.235 115 L HA 0.614 4.955 4.340 0.001 0.000 0.260 115 L C -0.968 175.480 176.870 -0.704 0.000 1.025 115 L CA -0.852 53.564 54.840 -0.707 0.000 0.836 115 L CB 1.582 43.193 42.059 -0.746 0.000 1.395 115 L HN 0.361 nan 8.230 nan 0.000 0.443 116 F N 0.110 119.969 119.950 -0.152 0.000 2.538 116 F HA 0.539 5.067 4.527 0.002 0.000 0.325 116 F C -0.241 175.676 175.800 0.196 0.000 1.066 116 F CA -0.647 57.368 58.000 0.026 0.000 0.946 116 F CB 2.054 41.012 39.000 -0.071 0.000 1.199 116 F HN 0.298 nan 8.300 nan 0.000 0.473 117 K N 0.346 120.993 120.400 0.411 0.000 2.422 117 K HA 0.689 5.010 4.320 0.001 0.000 0.251 117 K C -0.977 175.694 176.600 0.119 0.000 0.933 117 K CA -0.804 55.594 56.287 0.186 0.000 0.798 117 K CB 2.011 34.523 32.500 0.021 0.000 1.238 117 K HN 0.631 nan 8.250 nan 0.000 0.428 118 S N 1.306 117.032 115.700 0.042 0.000 2.671 118 S HA 0.141 4.612 4.470 0.001 0.000 0.272 118 S C 1.147 175.771 174.600 0.041 0.000 1.174 118 S CA -0.550 57.661 58.200 0.018 0.000 1.004 118 S CB 1.256 64.441 63.200 -0.025 0.000 1.077 118 S HN 0.893 nan 8.310 nan 0.000 0.553 119 K N 0.328 120.755 120.400 0.045 0.000 2.032 119 K HA -0.164 4.157 4.320 0.001 0.000 0.218 119 K C 1.344 177.978 176.600 0.057 0.000 1.054 119 K CA 1.919 58.241 56.287 0.060 0.000 0.941 119 K CB -1.078 31.456 32.500 0.057 0.000 0.720 119 K HN 0.831 nan 8.250 nan 0.000 0.449 120 G N -0.264 108.567 108.800 0.052 0.000 3.774 120 G HA2 0.204 4.165 3.960 0.001 0.000 0.287 120 G HA3 0.204 4.165 3.960 0.001 0.000 0.287 120 G C -0.738 174.196 174.900 0.056 0.000 1.030 120 G CA -0.097 45.043 45.100 0.067 0.000 0.824 120 G HN 0.257 nan 8.290 nan 0.000 0.518 121 S N -0.605 115.111 115.700 0.026 0.000 2.565 121 S HA 0.280 4.751 4.470 0.001 0.000 0.274 121 S C 0.364 174.958 174.600 -0.010 0.000 1.144 121 S CA -0.653 57.554 58.200 0.012 0.000 0.849 121 S CB 0.746 63.958 63.200 0.019 0.000 1.103 121 S HN 0.494 nan 8.310 nan 0.000 0.455 122 I N 1.127 121.684 120.570 -0.023 0.000 3.883 122 I HA 0.432 4.603 4.170 0.001 0.000 0.326 122 I C 0.861 177.008 176.117 0.049 0.000 1.283 122 I CA 0.017 61.315 61.300 -0.005 0.000 1.161 122 I CB -0.201 37.747 38.000 -0.086 0.000 1.012 122 I HN 0.557 nan 8.210 nan 0.000 0.421 123 K N 1.507 121.922 120.400 0.025 0.000 2.619 123 K HA 0.307 4.628 4.320 0.001 0.000 0.201 123 K C 0.175 176.772 176.600 -0.005 0.000 1.090 123 K CA -0.277 56.022 56.287 0.020 0.000 1.063 123 K CB 0.065 32.583 32.500 0.029 0.000 0.810 123 K HN 0.289 nan 8.250 nan 0.000 0.506 124 S N 0.392 116.081 115.700 -0.019 0.000 2.606 124 S HA 0.016 4.486 4.470 0.001 0.000 0.257 124 S C 1.135 175.693 174.600 -0.071 0.000 1.327 124 S CA -0.315 57.862 58.200 -0.038 0.000 0.984 124 S CB 1.501 64.675 63.200 -0.044 0.000 0.941 124 S HN 0.399 nan 8.310 nan 0.000 0.576 125 E N 0.147 120.302 120.200 -0.076 0.000 2.077 125 E HA -0.208 4.142 4.350 0.001 0.000 0.193 125 E C 1.974 178.444 176.600 -0.216 0.000 0.989 125 E CA 1.252 57.594 56.400 -0.095 0.000 0.800 125 E CB -0.176 29.494 29.700 -0.050 0.000 0.746 125 E HN 0.713 nan 8.360 nan 0.000 0.452 126 Q N 0.167 119.782 119.800 -0.308 0.000 2.079 126 Q HA -0.082 4.259 4.340 0.001 0.000 0.200 126 Q C 1.972 177.567 176.000 -0.675 0.000 0.974 126 Q CA 1.655 57.022 55.803 -0.727 0.000 0.840 126 Q CB -0.371 28.030 28.738 -0.561 0.000 0.898 126 Q HN 0.350 nan 8.270 nan 0.000 0.430 127 A N 0.403 123.030 122.820 -0.322 0.000 1.883 127 A HA -0.100 4.221 4.320 0.001 0.000 0.217 127 A C 1.074 178.589 177.584 -0.116 0.000 1.186 127 A CA 0.838 52.779 52.037 -0.159 0.000 0.624 127 A CB -0.798 18.185 19.000 -0.027 0.000 0.822 127 A HN 0.290 nan 8.150 nan 0.000 0.444 131 N N 1.531 120.293 118.700 0.104 0.000 2.166 131 N HA -0.083 4.658 4.740 0.001 0.000 0.186 131 N C 1.763 177.307 175.510 0.056 0.000 1.019 131 N CA 1.864 54.980 53.050 0.109 0.000 0.856 131 N CB -0.595 37.918 38.487 0.043 0.000 0.993 131 N HN 0.577 nan 8.380 nan 0.000 0.426 132 G N 1.206 110.030 108.800 0.040 0.000 2.422 132 G HA2 -0.152 3.809 3.960 0.001 0.000 0.218 132 G HA3 -0.152 3.809 3.960 0.001 0.000 0.218 132 G C 1.638 176.583 174.900 0.074 0.000 1.146 132 G CA 0.345 45.474 45.100 0.048 0.000 0.769 132 G HN 0.271 nan 8.290 nan 0.000 0.547 133 I N -0.119 120.494 120.570 0.072 0.000 2.179 133 I HA -0.029 4.142 4.170 0.001 0.000 0.242 133 I C 1.649 177.828 176.117 0.103 0.000 1.088 133 I CA -0.152 61.198 61.300 0.083 0.000 1.357 133 I CB -0.338 37.641 38.000 -0.036 0.000 1.051 133 I HN 0.111 nan 8.210 nan 0.000 0.409 137 I N 2.929 123.527 120.570 0.047 0.000 2.335 137 I HA -0.105 4.065 4.170 0.001 0.000 0.251 137 I C 1.454 177.656 176.117 0.141 0.000 1.129 137 I CA 1.619 62.948 61.300 0.049 0.000 1.402 137 I CB -0.215 37.767 38.000 -0.029 0.000 1.069 137 I HN 0.495 nan 8.210 nan 0.000 0.424 138 N N -0.142 118.542 118.700 -0.028 0.000 2.573 138 N HA -0.115 4.626 4.740 0.001 0.000 0.187 138 N C 0.475 175.844 175.510 -0.235 0.000 1.107 138 N CA 0.880 53.836 53.050 -0.156 0.000 0.918 138 N CB -0.347 37.945 38.487 -0.325 0.000 0.966 138 N HN 0.647 nan 8.380 nan 0.000 0.448 139 H N -1.523 117.643 119.070 0.161 0.000 2.649 139 H HA 0.116 4.673 4.556 0.001 0.000 0.258 139 H C 1.488 176.844 175.328 0.046 0.000 1.165 139 H CA -0.284 55.829 56.048 0.108 0.000 1.006 139 H CB 0.226 30.030 29.762 0.070 0.000 1.743 139 H HN 0.314 nan 8.280 nan 0.000 0.609 140 H N 0.514 119.640 119.070 0.094 0.000 2.457 140 H HA 0.014 4.571 4.556 0.001 0.000 0.294 140 H C 1.489 176.841 175.328 0.040 0.000 1.064 140 H CA 0.809 56.886 56.048 0.049 0.000 1.330 140 H CB 0.159 29.934 29.762 0.023 0.000 1.395 140 H HN 0.279 nan 8.280 nan 0.000 0.541 141 R N 0.128 120.315 120.500 -0.521 0.000 2.090 141 R HA -0.021 4.320 4.340 0.001 0.000 0.228 141 R C 2.610 178.847 176.300 -0.105 0.000 1.110 141 R CA 1.100 57.013 56.100 -0.313 0.000 0.973 141 R CB -0.146 29.964 30.300 -0.317 0.000 0.869 141 R HN 0.233 nan 8.270 nan 0.000 0.440 142 L N 1.162 122.353 121.223 -0.052 0.000 2.027 142 L HA -0.106 4.234 4.340 0.001 0.000 0.206 142 L C 2.371 179.198 176.870 -0.072 0.000 1.074 142 L CA 1.696 56.497 54.840 -0.066 0.000 0.745 142 L CB -0.419 41.508 42.059 -0.221 0.000 0.898 142 L HN -0.022 nan 8.230 nan 0.000 0.433 143 R N -0.435 120.032 120.500 -0.055 0.000 2.096 143 R HA -0.260 4.081 4.340 0.001 0.000 0.240 143 R C 2.130 178.398 176.300 -0.054 0.000 1.139 143 R CA 2.136 58.199 56.100 -0.062 0.000 0.952 143 R CB -0.561 29.729 30.300 -0.017 0.000 0.854 143 R HN 0.635 nan 8.270 nan 0.000 0.436 144 D N -0.316 120.066 120.400 -0.029 0.000 2.104 144 D HA -0.190 4.451 4.640 0.001 0.000 0.194 144 D C 1.966 178.246 176.300 -0.033 0.000 0.994 144 D CA 1.296 55.283 54.000 -0.022 0.000 0.830 144 D CB 0.045 40.840 40.800 -0.008 0.000 0.959 144 D HN 0.038 nan 8.370 nan 0.000 0.452 145 R N -0.179 120.298 120.500 -0.038 0.000 2.083 145 R HA 0.014 4.354 4.340 0.001 0.000 0.237 145 R C 2.398 178.675 176.300 -0.037 0.000 1.137 145 R CA 1.078 57.155 56.100 -0.039 0.000 0.951 145 R CB -0.663 29.615 30.300 -0.037 0.000 0.851 145 R HN 0.310 nan 8.270 nan 0.000 0.434 146 L N 0.116 121.315 121.223 -0.040 0.000 2.056 146 L HA -0.143 4.198 4.340 0.001 0.000 0.207 146 L C 2.468 179.302 176.870 -0.061 0.000 1.078 146 L CA 1.496 56.311 54.840 -0.042 0.000 0.749 146 L CB -0.539 41.476 42.059 -0.074 0.000 0.901 146 L HN 0.230 nan 8.230 nan 0.000 0.433 147 K N 0.695 121.051 120.400 -0.073 0.000 2.026 147 K HA -0.252 4.069 4.320 0.001 0.000 0.208 147 K C 2.066 178.649 176.600 -0.029 0.000 1.048 147 K CA 1.715 57.962 56.287 -0.067 0.000 0.929 147 K CB -0.004 32.458 32.500 -0.064 0.000 0.713 147 K HN 0.242 nan 8.250 nan 0.000 0.439 148 E N 0.486 120.676 120.200 -0.017 0.000 2.077 148 E HA -0.174 4.176 4.350 0.001 0.000 0.193 148 E C 2.124 178.744 176.600 0.034 0.000 0.989 148 E CA 0.919 57.321 56.400 0.003 0.000 0.800 148 E CB -0.005 29.692 29.700 -0.005 0.000 0.746 148 E HN 0.315 nan 8.360 nan 0.000 0.452 149 L N 0.277 121.517 121.223 0.028 0.000 2.042 149 L HA -0.208 4.133 4.340 0.001 0.000 0.210 149 L C 2.601 179.573 176.870 0.169 0.000 1.076 149 L CA 1.232 56.126 54.840 0.090 0.000 0.749 149 L CB -0.411 41.660 42.059 0.020 0.000 0.893 149 L HN 0.217 nan 8.230 nan 0.000 0.432 150 A N -0.265 122.601 122.820 0.076 0.000 1.902 150 A HA -0.224 4.097 4.320 0.001 0.000 0.217 150 A C 2.099 179.709 177.584 0.044 0.000 1.181 150 A CA 1.650 53.718 52.037 0.052 0.000 0.623 150 A CB -0.450 18.543 19.000 -0.012 0.000 0.818 150 A HN 0.469 nan 8.150 nan 0.000 0.443 151 E N -0.272 119.949 120.200 0.035 0.000 2.265 151 E HA -0.142 4.208 4.350 0.001 0.000 0.196 151 E C 0.442 177.066 176.600 0.040 0.000 0.996 151 E CA 0.984 57.401 56.400 0.027 0.000 0.832 151 E CB -0.062 29.649 29.700 0.019 0.000 0.756 151 E HN 0.478 nan 8.360 nan 0.000 0.491 152 D N -0.778 119.675 120.400 0.089 0.000 2.340 152 D HA 0.095 4.735 4.640 0.001 0.000 0.217 152 D C 0.681 176.981 176.300 0.000 0.000 1.081 152 D CA 0.458 54.525 54.000 0.112 0.000 0.842 152 D CB 0.818 41.773 40.800 0.257 0.000 0.934 152 D HN 0.232 nan 8.370 nan 0.000 0.511 153 G N 0.654 109.430 108.800 -0.039 0.000 2.171 153 G HA2 -0.260 3.701 3.960 0.001 0.000 0.238 153 G HA3 -0.260 3.701 3.960 0.001 0.000 0.238 153 G C -0.159 174.540 174.900 -0.335 0.000 1.039 153 G CA -0.419 44.565 45.100 -0.194 0.000 0.759 153 G HN 0.222 nan 8.290 nan 0.000 0.501 154 F N 0.073 120.005 119.950 -0.031 0.000 2.532 154 F HA 0.679 5.207 4.527 0.001 0.000 0.321 154 F C 0.584 176.370 175.800 -0.023 0.000 1.089 154 F CA -0.600 57.380 58.000 -0.034 0.000 0.926 154 F CB 2.446 41.430 39.000 -0.027 0.000 1.168 154 F HN -0.032 nan 8.300 nan 0.000 0.459 155 T N 2.436 117.098 114.554 0.181 0.000 2.770 155 T HA 0.659 5.010 4.350 0.001 0.000 0.283 155 T C -0.453 174.327 174.700 0.133 0.000 0.988 155 T CA -0.575 61.598 62.100 0.122 0.000 0.957 155 T CB 1.161 70.074 68.868 0.075 0.000 0.930 155 T HN 0.677 nan 8.240 nan 0.000 0.443 156 A N 4.383 127.290 122.820 0.145 0.000 2.289 156 A HA 0.602 4.923 4.320 0.001 0.000 0.298 156 A C 0.082 177.789 177.584 0.205 0.000 1.208 156 A CA -0.778 51.327 52.037 0.113 0.000 0.845 156 A CB 0.253 19.347 19.000 0.155 0.000 1.125 156 A HN 0.748 nan 8.150 nan 0.000 0.517 157 N N 1.882 120.616 118.700 0.057 0.000 2.408 157 N HA 0.581 5.322 4.740 0.001 0.000 0.280 157 N C -1.400 174.097 175.510 -0.021 0.000 1.002 157 N CA 0.241 53.374 53.050 0.140 0.000 0.907 157 N CB 1.209 39.777 38.487 0.135 0.000 1.161 157 N HN 0.532 nan 8.380 nan 0.000 0.488 158 F N 0.040 120.050 119.950 0.101 0.000 2.579 158 F HA 0.299 4.826 4.527 0.001 0.000 0.324 158 F C 0.661 176.458 175.800 -0.005 0.000 1.058 158 F CA -1.013 57.003 58.000 0.027 0.000 0.944 158 F CB 1.699 40.662 39.000 -0.062 0.000 1.245 158 F HN 0.238 nan 8.300 nan 0.000 0.477 159 E N 1.574 121.893 120.200 0.198 0.000 2.109 159 E HA 0.264 4.615 4.350 0.001 0.000 0.278 159 E C -1.554 175.066 176.600 0.033 0.000 0.954 159 E CA -0.515 55.936 56.400 0.085 0.000 0.779 159 E CB 0.681 30.397 29.700 0.028 0.000 1.093 159 E HN 0.381 nan 8.360 nan 0.000 0.401 160 F N 6.637 126.508 119.950 -0.132 0.000 2.421 160 F HA 0.431 4.959 4.527 0.002 0.000 0.358 160 F C -0.751 174.916 175.800 -0.222 0.000 1.115 160 F CA -0.605 57.273 58.000 -0.202 0.000 1.160 160 F CB 0.446 39.313 39.000 -0.222 0.000 1.123 160 F HN 0.262 nan 8.300 nan 0.000 0.508 161 V N 3.234 122.602 119.914 -0.911 0.000 2.864 161 V HA 1.036 5.157 4.120 0.001 0.000 0.314 161 V C -0.758 174.803 176.094 -0.889 0.000 1.073 161 V CA -0.467 61.287 62.300 -0.909 0.000 0.956 161 V CB 0.939 31.943 31.823 -1.365 0.000 1.023 161 V HN 1.314 nan 8.190 nan 0.000 0.435 162 A N 3.345 125.868 122.820 -0.494 0.000 2.590 162 A HA 0.835 5.155 4.320 0.001 0.000 0.294 162 A C -2.655 174.908 177.584 -0.035 0.000 1.046 162 A CA -0.530 51.348 52.037 -0.265 0.000 0.684 162 A CB 1.300 20.115 19.000 -0.309 0.000 1.279 162 A HN 0.599 nan 8.150 nan 0.000 0.415 163 P HA -0.093 nan 4.420 nan 0.000 0.223 163 P C 1.062 178.391 177.300 0.048 0.000 1.151 163 P CA 2.041 65.173 63.100 0.053 0.000 0.787 163 P CB -0.074 31.653 31.700 0.044 0.000 0.788 164 T N -5.060 109.520 114.554 0.044 0.000 3.122 164 T HA 0.099 4.450 4.350 0.001 0.000 0.250 164 T C 0.911 175.658 174.700 0.079 0.000 1.067 164 T CA -0.249 61.887 62.100 0.059 0.000 0.966 164 T CB -0.904 68.004 68.868 0.067 0.000 1.002 164 T HN 0.120 nan 8.240 nan 0.000 0.542 165 N N 0.803 119.547 118.700 0.075 0.000 2.571 165 N HA 0.152 4.892 4.740 0.001 0.000 0.298 165 N C -0.297 175.261 175.510 0.079 0.000 1.671 165 N CA -0.474 52.636 53.050 0.100 0.000 0.900 165 N CB 0.546 39.139 38.487 0.176 0.000 1.365 165 N HN 0.234 nan 8.380 nan 0.000 0.493 166 R N 1.150 121.696 120.500 0.075 0.000 2.442 166 R HA 0.160 4.501 4.340 0.001 0.000 0.291 166 R C 0.290 176.622 176.300 0.053 0.000 1.069 166 R CA -0.062 56.089 56.100 0.085 0.000 1.022 166 R CB 0.673 31.014 30.300 0.067 0.000 0.976 166 R HN 0.237 nan 8.270 nan 0.000 0.443 167 I N 3.556 124.160 120.570 0.057 0.000 3.098 167 I HA 0.008 4.179 4.170 0.001 0.000 0.241 167 I C 1.198 177.264 176.117 -0.085 0.000 1.081 167 I CA 0.528 61.815 61.300 -0.022 0.000 1.487 167 I CB -0.007 37.983 38.000 -0.018 0.000 1.366 167 I HN 0.476 nan 8.210 nan 0.000 0.463 168 V N -0.571 119.321 119.914 -0.036 0.000 3.177 168 V HA 0.276 4.397 4.120 0.001 0.000 0.219 168 V C 0.506 176.634 176.094 0.056 0.000 1.344 168 V CA -0.270 61.962 62.300 -0.113 0.000 1.324 168 V CB 0.314 31.899 31.823 -0.397 0.000 1.165 168 V HN 0.019 nan 8.190 nan 0.000 0.510 169 L N 1.745 123.073 121.223 0.175 0.000 2.426 169 L HA 0.478 4.819 4.340 0.001 0.000 0.271 169 L C 0.365 177.223 176.870 -0.021 0.000 1.169 169 L CA 0.072 54.962 54.840 0.084 0.000 0.836 169 L CB 0.596 42.642 42.059 -0.021 0.000 1.112 169 L HN 0.305 nan 8.230 nan 0.000 0.465 170 A N 4.306 127.072 122.820 -0.090 0.000 2.391 170 A HA 0.444 4.765 4.320 0.001 0.000 0.316 170 A C -0.941 176.544 177.584 -0.164 0.000 1.381 170 A CA -0.298 51.705 52.037 -0.057 0.000 0.998 170 A CB -0.332 18.660 19.000 -0.012 0.000 1.147 170 A HN 0.529 nan 8.150 nan 0.000 0.545 171 Y N 1.234 121.538 120.300 0.006 0.000 2.313 171 Y HA 0.180 4.732 4.550 0.003 0.000 0.332 171 Y C 1.592 177.481 175.900 -0.019 0.000 1.071 171 Y CA 0.020 58.111 58.100 -0.015 0.000 1.169 171 Y CB 1.355 39.786 38.460 -0.048 0.000 1.192 171 Y HN 0.778 nan 8.280 nan 0.000 0.487 172 Q N 1.676 121.542 119.800 0.110 0.000 2.137 172 Q HA -0.073 4.268 4.340 0.001 0.000 0.198 172 Q C 0.150 176.185 176.000 0.057 0.000 0.960 172 Q CA 1.095 56.937 55.803 0.064 0.000 0.847 172 Q CB 0.374 29.136 28.738 0.039 0.000 0.915 172 Q HN 0.786 nan 8.270 nan 0.000 0.448 176 I N -0.812 119.686 120.570 -0.121 0.000 2.433 176 I HA 0.583 4.754 4.170 0.001 0.000 0.292 176 I C -0.796 175.447 176.117 0.211 0.000 1.001 176 I CA -1.189 60.065 61.300 -0.076 0.000 1.119 176 I CB 1.459 39.207 38.000 -0.419 0.000 1.289 176 I HN 0.475 nan 8.210 nan 0.000 0.438 177 I N 6.203 126.935 120.570 0.270 0.000 2.362 177 I HA 0.260 4.431 4.170 0.001 0.000 0.289 177 I C -0.399 175.873 176.117 0.258 0.000 0.994 177 I CA -0.882 60.582 61.300 0.274 0.000 1.158 177 I CB 1.868 39.938 38.000 0.116 0.000 1.315 177 I HN 0.506 nan 8.210 nan 0.000 0.451 178 L N 7.561 128.843 121.223 0.098 0.000 2.477 178 L HA 0.144 4.485 4.340 0.001 0.000 0.272 178 L C 0.362 177.118 176.870 -0.190 0.000 1.157 178 L CA 0.776 55.349 54.840 -0.444 0.000 0.889 178 L CB 0.388 42.201 42.059 -0.410 0.000 1.158 178 L HN 0.612 nan 8.230 nan 0.000 0.473 179 L N 4.547 125.647 121.223 -0.205 0.000 2.269 179 L HA 0.281 4.622 4.340 0.001 0.000 0.200 179 L C 0.515 177.376 176.870 -0.014 0.000 1.069 179 L CA 0.163 54.976 54.840 -0.045 0.000 0.804 179 L CB -0.215 41.842 42.059 -0.005 0.000 0.987 179 L HN 0.852 nan 8.230 nan 0.000 0.468 180 N N -1.457 117.217 118.700 -0.042 0.000 3.227 180 N HA 0.315 5.055 4.740 0.001 0.000 0.241 180 N C -1.537 174.010 175.510 0.062 0.000 1.480 180 N CA -0.572 52.515 53.050 0.062 0.000 0.886 180 N CB 2.787 41.376 38.487 0.170 0.000 1.406 180 N HN -0.255 nan 8.380 nan 0.000 0.514 181 V N 0.398 120.399 119.914 0.144 0.000 2.525 181 V HA 0.523 4.644 4.120 0.001 0.000 0.299 181 V C -0.263 175.947 176.094 0.192 0.000 1.034 181 V CA -0.595 61.769 62.300 0.107 0.000 0.863 181 V CB 1.603 33.415 31.823 -0.018 0.000 0.999 181 V HN 0.679 nan 8.190 nan 0.000 0.423 182 R N 2.429 123.001 120.500 0.120 0.000 2.637 182 R HA 0.479 4.820 4.340 0.001 0.000 0.291 182 R C -0.260 176.082 176.300 0.069 0.000 0.963 182 R CA -0.665 55.393 56.100 -0.070 0.000 0.901 182 R CB 1.829 31.906 30.300 -0.372 0.000 1.160 182 R HN 0.860 nan 8.270 nan 0.000 0.457 183 E N 2.912 123.108 120.200 -0.006 0.000 2.257 183 E HA -0.018 4.333 4.350 0.001 0.000 0.278 183 E C 0.135 176.577 176.600 -0.264 0.000 1.049 183 E CA -0.392 55.843 56.400 -0.276 0.000 0.876 183 E CB 0.669 30.183 29.700 -0.311 0.000 1.035 183 E HN 0.528 nan 8.360 nan 0.000 0.419 184 N N 3.840 122.373 118.700 -0.277 0.000 2.021 184 N HA -0.243 4.498 4.740 0.001 0.000 0.198 184 N C 1.267 176.655 175.510 -0.203 0.000 1.041 184 N CA 1.494 54.417 53.050 -0.212 0.000 0.862 184 N CB -0.229 38.143 38.487 -0.192 0.000 1.048 184 N HN 0.586 nan 8.380 nan 0.000 0.427 185 E N -0.354 119.721 120.200 -0.209 0.000 2.077 185 E HA -0.090 4.260 4.350 0.001 0.000 0.193 185 E C 1.840 178.366 176.600 -0.123 0.000 0.989 185 E CA 1.778 58.086 56.400 -0.153 0.000 0.800 185 E CB -0.226 29.387 29.700 -0.146 0.000 0.746 185 E HN 0.603 nan 8.360 nan 0.000 0.452 186 T N -4.883 109.589 114.554 -0.138 0.000 3.015 186 T HA 0.284 4.635 4.350 0.001 0.000 0.250 186 T C 1.587 176.226 174.700 -0.101 0.000 1.057 186 T CA 0.582 62.623 62.100 -0.098 0.000 1.066 186 T CB 0.458 69.278 68.868 -0.080 0.000 0.959 186 T HN 0.289 nan 8.240 nan 0.000 0.488 187 G N 1.386 110.097 108.800 -0.149 0.000 2.159 187 G HA2 -0.232 3.728 3.960 0.001 0.000 0.256 187 G HA3 -0.232 3.728 3.960 0.001 0.000 0.256 187 G C -0.218 174.537 174.900 -0.242 0.000 0.977 187 G CA 0.170 45.156 45.100 -0.191 0.000 0.652 187 G HN 0.677 nan 8.290 nan 0.000 0.531 188 E N -0.524 119.590 120.200 -0.143 0.000 2.366 188 E HA 0.496 4.847 4.350 0.001 0.000 0.266 188 E C -0.362 176.200 176.600 -0.063 0.000 1.051 188 E CA -0.438 55.934 56.400 -0.045 0.000 0.884 188 E CB 0.583 30.301 29.700 0.030 0.000 1.006 188 E HN 0.393 nan 8.360 nan 0.000 0.417 189 Y N 1.005 121.357 120.300 0.088 0.000 2.352 189 Y HA 0.292 4.843 4.550 0.002 0.000 0.326 189 Y C 0.543 176.505 175.900 0.104 0.000 1.166 189 Y CA -0.664 57.501 58.100 0.108 0.000 1.182 189 Y CB 0.804 39.320 38.460 0.094 0.000 1.216 189 Y HN 0.319 nan 8.280 nan 0.000 0.474 190 I N 2.509 123.228 120.570 0.250 0.000 2.529 190 I HA 0.063 4.234 4.170 0.001 0.000 0.284 190 I C 0.409 176.601 176.117 0.126 0.000 1.082 190 I CA -0.385 60.981 61.300 0.111 0.000 1.406 190 I CB 0.828 38.798 38.000 -0.050 0.000 1.405 190 I HN 0.707 nan 8.210 nan 0.000 0.548 191 S N 5.334 121.090 115.700 0.094 0.000 2.563 191 S HA -0.095 4.376 4.470 0.001 0.000 0.284 191 S C 0.936 175.592 174.600 0.094 0.000 1.331 191 S CA -0.166 58.100 58.200 0.110 0.000 1.047 191 S CB 0.438 63.686 63.200 0.080 0.000 0.859 191 S HN 0.633 nan 8.310 nan 0.000 0.514 192 Y N 1.968 122.268 120.300 0.001 0.000 2.165 192 Y HA -0.177 4.374 4.550 0.002 0.000 0.286 192 Y C 1.760 177.617 175.900 -0.072 0.000 1.155 192 Y CA 2.425 60.483 58.100 -0.070 0.000 1.164 192 Y CB -0.485 37.832 38.460 -0.239 0.000 0.978 192 Y HN 0.763 nan 8.280 nan 0.000 0.513 193 D N 0.114 120.543 120.400 0.049 0.000 2.123 193 D HA -0.188 4.453 4.640 0.001 0.000 0.196 193 D C 1.740 178.034 176.300 -0.010 0.000 0.992 193 D CA 1.666 55.667 54.000 0.002 0.000 0.833 193 D CB -0.367 40.431 40.800 -0.003 0.000 0.954 193 D HN 0.450 nan 8.370 nan 0.000 0.455 194 D N -0.089 120.294 120.400 -0.028 0.000 2.178 194 D HA -0.060 4.581 4.640 0.001 0.000 0.202 194 D C 2.270 178.514 176.300 -0.093 0.000 0.974 194 D CA 0.375 54.346 54.000 -0.048 0.000 0.841 194 D CB -0.019 40.752 40.800 -0.049 0.000 0.953 194 D HN 0.301 nan 8.370 nan 0.000 0.478 195 I N -0.168 120.315 120.570 -0.144 0.000 2.286 195 I HA -0.257 3.914 4.170 0.001 0.000 0.245 195 I C 2.318 178.312 176.117 -0.205 0.000 1.104 195 I CA 0.644 61.825 61.300 -0.198 0.000 1.397 195 I CB -0.262 37.578 38.000 -0.266 0.000 1.072 195 I HN -0.043 nan 8.210 nan 0.000 0.417 196 Y N 2.171 122.231 120.300 -0.399 0.000 2.256 196 Y HA -0.324 4.227 4.550 0.001 0.000 0.288 196 Y C 2.469 178.260 175.900 -0.182 0.000 1.155 196 Y CA 1.802 59.701 58.100 -0.334 0.000 1.203 196 Y CB -0.079 38.182 38.460 -0.332 0.000 0.980 196 Y HN -0.034 nan 8.280 nan 0.000 0.530 197 K N 1.017 121.401 120.400 -0.028 0.000 2.209 197 K HA -0.154 4.167 4.320 0.001 0.000 0.204 197 K C 0.076 176.600 176.600 -0.127 0.000 1.048 197 K CA 1.143 57.397 56.287 -0.056 0.000 0.940 197 K CB -0.522 31.967 32.500 -0.019 0.000 0.729 197 K HN 0.196 nan 8.250 nan 0.000 0.451 198 D N -0.047 120.269 120.400 -0.141 0.000 2.344 198 D HA 0.074 4.715 4.640 0.001 0.000 0.253 198 D C 0.519 176.728 176.300 -0.152 0.000 1.255 198 D CA 0.264 54.189 54.000 -0.125 0.000 0.894 198 D CB 1.267 42.002 40.800 -0.108 0.000 1.067 198 D HN 0.257 nan 8.370 nan 0.000 0.492 199 A N 3.325 126.063 122.820 -0.137 0.000 2.070 199 A HA -0.134 4.187 4.320 0.001 0.000 0.220 199 A C 2.045 179.573 177.584 -0.093 0.000 1.159 199 A CA 1.308 53.260 52.037 -0.142 0.000 0.656 199 A CB -0.137 18.796 19.000 -0.112 0.000 0.800 199 A HN 0.598 nan 8.150 nan 0.000 0.453 200 T N -0.098 114.422 114.554 -0.056 0.000 2.942 200 T HA 0.075 4.425 4.350 0.001 0.000 0.265 200 T C 1.638 176.387 174.700 0.083 0.000 1.062 200 T CA 1.104 63.204 62.100 0.001 0.000 1.139 200 T CB -0.183 68.680 68.868 -0.008 0.000 0.883 200 T HN 0.403 nan 8.240 nan 0.000 0.468 201 L N 0.117 121.358 121.223 0.031 0.000 2.249 201 L HA 0.226 4.567 4.340 0.001 0.000 0.207 201 L C 2.688 179.593 176.870 0.059 0.000 1.090 201 L CA 0.410 55.304 54.840 0.090 0.000 0.802 201 L CB -0.407 41.639 42.059 -0.022 0.000 0.947 201 L HN 0.083 nan 8.230 nan 0.000 0.453 202 R N 1.012 121.455 120.500 -0.095 0.000 2.140 202 R HA -0.202 4.139 4.340 0.001 0.000 0.250 202 R C -0.562 175.670 176.300 -0.114 0.000 1.150 202 R CA 2.031 58.019 56.100 -0.187 0.000 0.966 202 R CB -1.069 29.013 30.300 -0.363 0.000 0.869 202 R HN 0.224 nan 8.270 nan 0.000 0.445 203 P HA -0.118 nan 4.420 nan 0.000 0.222 203 P C 0.039 177.185 177.300 -0.257 0.000 1.147 203 P CA 1.248 64.212 63.100 -0.227 0.000 0.790 203 P CB 0.050 31.543 31.700 -0.345 0.000 0.780 204 Y N -2.278 118.037 120.300 0.024 0.000 2.458 204 Y HA 0.207 4.758 4.550 0.002 0.000 0.254 204 Y C 1.036 176.962 175.900 0.043 0.000 1.120 204 Y CA -0.804 57.340 58.100 0.074 0.000 1.282 204 Y CB -0.271 38.288 38.460 0.166 0.000 1.109 204 Y HN -0.137 nan 8.280 nan 0.000 0.526 205 L N 0.911 122.207 121.223 0.121 0.000 2.499 205 L HA 0.111 4.451 4.340 0.001 0.000 0.273 205 L C 0.336 177.266 176.870 0.100 0.000 1.195 205 L CA -0.183 54.689 54.840 0.054 0.000 0.882 205 L CB 0.398 42.432 42.059 -0.040 0.000 1.133 205 L HN -0.044 nan 8.230 nan 0.000 0.483 206 V N 5.782 125.769 119.914 0.122 0.000 2.872 206 V HA 0.023 4.144 4.120 0.001 0.000 0.307 206 V C 0.644 176.836 176.094 0.164 0.000 1.072 206 V CA -0.194 62.188 62.300 0.136 0.000 1.148 206 V CB 0.718 32.616 31.823 0.125 0.000 0.954 206 V HN 0.962 nan 8.190 nan 0.000 0.490 207 E N 5.520 125.767 120.200 0.079 0.000 2.360 207 E HA 0.233 4.584 4.350 0.001 0.000 0.269 207 E C -0.006 176.456 176.600 -0.229 0.000 1.022 207 E CA -0.400 55.963 56.400 -0.062 0.000 0.887 207 E CB 0.557 30.172 29.700 -0.142 0.000 0.990 207 E HN 0.688 nan 8.360 nan 0.000 0.426 208 R N 3.844 124.091 120.500 -0.422 0.000 2.532 208 R HA 0.275 4.615 4.340 0.001 0.000 0.295 208 R C -1.578 174.295 176.300 -0.711 0.000 0.968 208 R CA -0.493 55.244 56.100 -0.605 0.000 0.916 208 R CB 0.734 30.406 30.300 -1.048 0.000 1.124 208 R HN 0.472 nan 8.270 nan 0.000 0.463 209 Y N 1.690 121.839 120.300 -0.252 0.000 2.331 209 Y HA 0.257 4.808 4.550 0.002 0.000 0.334 209 Y C -0.140 175.606 175.900 -0.258 0.000 0.960 209 Y CA -0.806 57.155 58.100 -0.232 0.000 1.130 209 Y CB 1.889 40.194 38.460 -0.258 0.000 1.164 209 Y HN 0.508 nan 8.280 nan 0.000 0.458 210 E N 3.719 123.859 120.200 -0.100 0.000 2.373 210 E HA 0.356 4.707 4.350 0.001 0.000 0.263 210 E C -0.772 175.775 176.600 -0.090 0.000 1.073 210 E CA -0.320 56.017 56.400 -0.104 0.000 0.894 210 E CB 1.024 30.658 29.700 -0.109 0.000 1.008 210 E HN 0.329 nan 8.360 nan 0.000 0.420 211 I N 1.973 122.492 120.570 -0.085 0.000 2.545 211 I HA 0.155 4.326 4.170 0.001 0.000 0.292 211 I C -0.093 176.020 176.117 -0.007 0.000 1.040 211 I CA -0.301 60.955 61.300 -0.073 0.000 1.068 211 I CB 1.764 39.665 38.000 -0.165 0.000 1.251 211 I HN 0.544 nan 8.210 nan 0.000 0.424 212 D N 2.037 122.454 120.400 0.029 0.000 2.502 212 D HA 0.086 4.727 4.640 0.001 0.000 0.232 212 D C 0.367 176.706 176.300 0.065 0.000 1.137 212 D CA 0.571 54.593 54.000 0.037 0.000 0.827 212 D CB 1.321 42.133 40.800 0.021 0.000 1.141 212 D HN 0.592 nan 8.370 nan 0.000 0.517 213 S N -0.249 115.517 115.700 0.109 0.000 2.596 213 S HA 0.495 4.965 4.470 0.001 0.000 0.270 213 S C -2.691 172.042 174.600 0.222 0.000 1.155 213 S CA -0.880 57.393 58.200 0.121 0.000 0.827 213 S CB 2.650 65.895 63.200 0.074 0.000 1.130 213 S HN -0.253 nan 8.310 nan 0.000 0.467 214 P HA 0.262 nan 4.420 nan 0.000 0.256 214 P C 0.416 177.576 177.300 -0.232 0.000 1.384 214 P CA -0.094 62.992 63.100 -0.022 0.000 0.879 214 P CB -0.123 31.541 31.700 -0.059 0.000 1.403 215 K N 0.227 120.603 120.400 -0.041 0.000 2.209 215 K HA -0.099 4.222 4.320 0.001 0.000 0.204 215 K C 2.000 178.548 176.600 -0.087 0.000 1.048 215 K CA 1.300 57.550 56.287 -0.061 0.000 0.940 215 K CB -0.410 32.096 32.500 0.011 0.000 0.729 215 K HN 0.404 nan 8.250 nan 0.000 0.451 216 W N 1.064 122.315 121.300 -0.083 0.000 2.392 216 W HA -0.138 4.523 4.660 0.001 0.000 0.279 216 W C 1.245 177.720 176.519 -0.073 0.000 1.225 216 W CA 0.574 57.832 57.345 -0.145 0.000 1.233 216 W CB -0.954 28.342 29.460 -0.273 0.000 1.122 216 W HN -0.032 nan 8.180 nan 0.000 0.561 217 I N 1.229 121.251 120.570 -0.913 0.000 2.113 217 I HA -0.279 3.892 4.170 0.001 0.000 0.238 217 I C 2.778 178.729 176.117 -0.276 0.000 1.070 217 I CA 1.757 62.589 61.300 -0.780 0.000 1.332 217 I CB -0.613 36.843 38.000 -0.907 0.000 1.044 217 I HN -0.165 nan 8.210 nan 0.000 0.402 218 E N 0.773 120.845 120.200 -0.214 0.000 2.150 218 E HA -0.202 4.149 4.350 0.001 0.000 0.193 218 E C 2.031 178.606 176.600 -0.042 0.000 0.985 218 E CA 1.067 57.406 56.400 -0.102 0.000 0.814 218 E CB -0.199 29.448 29.700 -0.089 0.000 0.752 218 E HN 0.553 nan 8.360 nan 0.000 0.466 219 E N 0.475 120.657 120.200 -0.031 0.000 2.106 219 E HA -0.101 4.250 4.350 0.001 0.000 0.192 219 E C 2.003 178.650 176.600 0.078 0.000 0.984 219 E CA 0.843 57.255 56.400 0.020 0.000 0.806 219 E CB -0.022 29.692 29.700 0.024 0.000 0.750 219 E HN 0.177 nan 8.360 nan 0.000 0.458 220 A N 1.802 124.702 122.820 0.133 0.000 1.873 220 A HA -0.178 4.143 4.320 0.001 0.000 0.215 220 A C 1.982 179.656 177.584 0.150 0.000 1.186 220 A CA 1.142 53.331 52.037 0.253 0.000 0.616 220 A CB -0.182 19.072 19.000 0.424 0.000 0.823 220 A HN -0.036 nan 8.150 nan 0.000 0.442 221 K N 0.416 120.871 120.400 0.091 0.000 2.103 221 K HA -0.098 4.223 4.320 0.001 0.000 0.207 221 K C 0.984 177.628 176.600 0.074 0.000 1.048 221 K CA 1.265 57.594 56.287 0.071 0.000 0.930 221 K CB -0.439 32.072 32.500 0.019 0.000 0.716 221 K HN 0.491 nan 8.250 nan 0.000 0.444 222 N N 0.308 119.040 118.700 0.054 0.000 2.336 222 N HA 0.040 4.780 4.740 0.001 0.000 0.189 222 N C 0.371 175.903 175.510 0.037 0.000 1.113 222 N CA 0.073 53.150 53.050 0.045 0.000 0.858 222 N CB 0.358 38.857 38.487 0.020 0.000 0.970 222 N HN 0.074 nan 8.380 nan 0.000 0.471 223 A N 0.814 123.658 122.820 0.041 0.000 2.296 223 A HA 0.386 4.707 4.320 0.001 0.000 0.264 223 A C 0.241 177.760 177.584 -0.108 0.000 1.097 223 A CA -0.070 51.952 52.037 -0.024 0.000 0.811 223 A CB 0.831 19.830 19.000 -0.002 0.000 1.072 223 A HN 0.139 nan 8.150 nan 0.000 0.495 224 E N -0.082 119.921 120.200 -0.330 0.000 2.369 224 E HA 0.367 4.718 4.350 0.001 0.000 0.270 224 E C -0.818 175.186 176.600 -0.992 0.000 0.909 224 E CA -1.031 54.838 56.400 -0.886 0.000 0.775 224 E CB 1.231 30.424 29.700 -0.844 0.000 1.270 224 E HN 0.670 nan 8.360 nan 0.000 0.445 225 N N 0.292 117.864 118.700 -1.879 0.000 2.782 225 N HA -0.178 4.563 4.740 0.001 0.000 0.251 225 N C -0.561 174.706 175.510 -0.406 0.000 1.101 225 N CA 1.474 53.913 53.050 -1.017 0.000 0.764 225 N CB -1.691 36.474 38.487 -0.537 0.000 1.122 225 N HN 0.561 nan 8.380 nan 0.000 0.561 226 I N -4.174 116.246 120.570 -0.251 0.000 2.827 226 I HA 0.362 4.533 4.170 0.001 0.000 0.298 226 I C 1.084 177.279 176.117 0.130 0.000 1.235 226 I CA -0.932 60.333 61.300 -0.058 0.000 1.021 226 I CB 2.255 40.154 38.000 -0.167 0.000 1.259 226 I HN -0.122 nan 8.210 nan 0.000 0.427 227 E N 3.427 123.621 120.200 -0.009 0.000 2.051 227 E HA 0.332 4.683 4.350 0.001 0.000 0.189 227 E C 0.899 177.351 176.600 -0.247 0.000 0.979 227 E CA 1.286 57.514 56.400 -0.287 0.000 0.803 227 E CB 0.222 29.544 29.700 -0.629 0.000 0.761 227 E HN 1.065 nan 8.360 nan 0.000 0.451 228 G N -1.553 107.055 108.800 -0.320 0.000 2.470 228 G HA2 0.085 4.045 3.960 0.001 0.000 0.145 228 G HA3 0.085 4.045 3.960 0.001 0.000 0.145 228 G C -1.607 172.883 174.900 -0.684 0.000 1.223 228 G CA -0.366 44.517 45.100 -0.363 0.000 1.058 228 G HN 0.136 nan 8.290 nan 0.000 0.469 229 Y N -1.641 118.716 120.300 0.095 0.000 2.597 229 Y HA 0.657 5.207 4.550 0.000 0.000 0.340 229 Y C -0.236 175.681 175.900 0.027 0.000 1.097 229 Y CA -0.984 57.146 58.100 0.050 0.000 1.037 229 Y CB 2.386 40.852 38.460 0.011 0.000 1.305 229 Y HN 0.404 nan 8.280 nan 0.000 0.463 230 V N 2.102 122.073 119.914 0.094 0.000 2.384 230 V HA 0.752 4.873 4.120 0.001 0.000 0.287 230 V C -0.229 175.708 176.094 -0.262 0.000 1.020 230 V CA -0.820 61.448 62.300 -0.053 0.000 0.850 230 V CB 1.112 32.887 31.823 -0.079 0.000 0.987 230 V HN 0.859 nan 8.190 nan 0.000 0.436 231 A N 5.297 127.812 122.820 -0.507 0.000 2.310 231 A HA 0.815 5.136 4.320 0.001 0.000 0.299 231 A C -0.242 176.982 177.584 -0.599 0.000 1.147 231 A CA -0.286 51.312 52.037 -0.732 0.000 0.818 231 A CB 1.027 19.321 19.000 -1.176 0.000 1.096 231 A HN 0.624 nan 8.150 nan 0.000 0.495 235 D N 0.612 120.967 120.400 -0.075 0.000 2.340 235 D HA 0.106 4.747 4.640 0.001 0.000 0.220 235 D C 1.142 177.384 176.300 -0.095 0.000 1.039 235 D CA 1.075 55.040 54.000 -0.058 0.000 0.866 235 D CB 0.505 41.288 40.800 -0.029 0.000 0.913 235 D HN 0.383 nan 8.370 nan 0.000 0.523 236 G N 0.128 108.817 108.800 -0.185 0.000 2.195 236 G HA2 -0.291 3.670 3.960 0.001 0.000 0.246 236 G HA3 -0.291 3.670 3.960 0.001 0.000 0.246 236 G C 0.465 175.044 174.900 -0.534 0.000 0.984 236 G CA 0.401 45.327 45.100 -0.291 0.000 0.633 236 G HN 0.804 nan 8.290 nan 0.000 0.525 237 S N -0.187 115.274 115.700 -0.398 0.000 2.614 237 S HA 0.700 5.171 4.470 0.001 0.000 0.265 237 S C -0.017 174.204 174.600 -0.633 0.000 1.303 237 S CA 0.117 58.071 58.200 -0.409 0.000 1.000 237 S CB 1.152 64.280 63.200 -0.120 0.000 0.935 237 S HN 0.614 nan 8.310 nan 0.000 0.551 238 H N -0.400 118.524 119.070 -0.243 0.000 2.834 238 H HA 0.785 5.341 4.556 0.001 0.000 0.369 238 H C -0.658 174.656 175.328 -0.024 0.000 1.174 238 H CA -0.760 55.056 56.048 -0.387 0.000 1.165 238 H CB 1.507 30.667 29.762 -1.003 0.000 1.820 238 H HN 0.742 nan 8.280 nan 0.000 0.558 239 F N -1.365 118.634 119.950 0.082 0.000 2.719 239 F HA 0.571 5.098 4.527 0.001 0.000 0.309 239 F C -2.071 173.899 175.800 0.284 0.000 1.138 239 F CA -1.219 56.931 58.000 0.250 0.000 0.943 239 F CB 1.472 40.601 39.000 0.216 0.000 1.304 239 F HN 0.523 nan 8.300 nan 0.000 0.445 240 K N 2.499 123.280 120.400 0.634 0.000 2.395 240 K HA 0.776 5.097 4.320 0.001 0.000 0.247 240 K C -1.867 175.030 176.600 0.495 0.000 0.973 240 K CA -0.863 55.687 56.287 0.438 0.000 0.828 240 K CB 2.907 35.625 32.500 0.363 0.000 1.272 240 K HN 0.654 nan 8.250 nan 0.000 0.439 241 I N 2.132 122.949 120.570 0.412 0.000 2.439 241 I HA 0.319 4.490 4.170 0.001 0.000 0.285 241 I C -0.665 175.597 176.117 0.243 0.000 1.021 241 I CA -0.665 60.849 61.300 0.356 0.000 1.091 241 I CB 1.624 39.875 38.000 0.418 0.000 1.242 241 I HN 0.622 nan 8.210 nan 0.000 0.439 242 K N 3.680 124.184 120.400 0.174 0.000 2.207 242 K HA 0.484 4.805 4.320 0.001 0.000 0.255 242 K C 0.161 176.856 176.600 0.158 0.000 0.941 242 K CA -0.612 55.739 56.287 0.107 0.000 0.825 242 K CB 2.448 35.006 32.500 0.097 0.000 1.119 242 K HN 0.677 nan 8.250 nan 0.000 0.430 243 S N 0.845 116.657 115.700 0.187 0.000 2.579 243 S HA 0.027 4.497 4.470 0.001 0.000 0.275 243 S C 0.412 175.165 174.600 0.254 0.000 1.345 243 S CA -0.382 57.956 58.200 0.228 0.000 1.031 243 S CB 0.683 64.056 63.200 0.288 0.000 0.892 243 S HN 0.489 nan 8.310 nan 0.000 0.529 244 D N 0.686 121.196 120.400 0.183 0.000 2.178 244 D HA -0.081 4.560 4.640 0.001 0.000 0.201 244 D C 1.270 177.676 176.300 0.176 0.000 0.980 244 D CA 1.032 55.103 54.000 0.119 0.000 0.842 244 D CB -0.364 40.464 40.800 0.046 0.000 0.948 244 D HN 0.859 nan 8.370 nan 0.000 0.472 245 W N 0.697 122.035 121.300 0.064 0.000 2.335 245 W HA -0.297 4.364 4.660 0.002 0.000 0.311 245 W C 2.282 178.852 176.519 0.085 0.000 1.213 245 W CA 1.428 58.809 57.345 0.060 0.000 1.274 245 W CB -0.692 28.802 29.460 0.058 0.000 1.148 245 W HN 0.034 nan 8.180 nan 0.000 0.498 246 Y N 0.427 120.845 120.300 0.197 0.000 2.114 246 Y HA -0.253 4.297 4.550 0.001 0.000 0.284 246 Y C 2.327 178.182 175.900 -0.076 0.000 1.143 246 Y CA 2.922 61.004 58.100 -0.031 0.000 1.135 246 Y CB -0.841 37.742 38.460 0.205 0.000 0.980 246 Y HN -0.171 nan 8.280 nan 0.000 0.499 247 V N -0.646 119.394 119.914 0.209 0.000 2.407 247 V HA -0.291 3.829 4.120 0.001 0.000 0.248 247 V C 2.354 178.418 176.094 -0.051 0.000 1.055 247 V CA 2.084 64.457 62.300 0.122 0.000 1.049 247 V CB -0.881 31.029 31.823 0.146 0.000 0.662 247 V HN 0.390 nan 8.190 nan 0.000 0.455 248 S N -0.190 115.450 115.700 -0.099 0.000 2.423 248 S HA -0.012 4.459 4.470 0.001 0.000 0.231 248 S C 1.781 176.252 174.600 -0.215 0.000 1.014 248 S CA 1.262 59.385 58.200 -0.128 0.000 0.965 248 S CB -0.185 62.947 63.200 -0.113 0.000 0.785 248 S HN 0.499 nan 8.310 nan 0.000 0.495 249 L N -0.485 120.517 121.223 -0.368 0.000 2.253 249 L HA 0.096 4.437 4.340 0.001 0.000 0.205 249 L C 2.329 179.028 176.870 -0.284 0.000 1.078 249 L CA 0.875 55.472 54.840 -0.405 0.000 0.805 249 L CB -0.482 41.169 42.059 -0.680 0.000 0.963 249 L HN 0.416 nan 8.230 nan 0.000 0.459 250 H N -0.491 118.302 119.070 -0.460 0.000 2.395 250 H HA -0.080 4.476 4.556 0.001 0.000 0.299 250 H C 2.289 177.516 175.328 -0.168 0.000 1.070 250 H CA 1.007 56.845 56.048 -0.351 0.000 1.356 250 H CB 0.587 30.098 29.762 -0.418 0.000 1.401 250 H HN 0.188 nan 8.280 nan 0.000 0.524 251 S N -0.872 114.751 115.700 -0.127 0.000 2.368 251 S HA -0.151 4.320 4.470 0.001 0.000 0.225 251 S C 1.447 175.985 174.600 -0.104 0.000 1.030 251 S CA 1.992 60.105 58.200 -0.145 0.000 0.999 251 S CB 0.005 63.151 63.200 -0.090 0.000 0.844 251 S HN 0.890 nan 8.310 nan 0.000 0.459 252 T N -3.748 110.752 114.554 -0.091 0.000 12.223 252 T HA -0.120 4.231 4.350 0.001 0.000 0.381 252 T C 0.446 175.102 174.700 -0.074 0.000 1.707 252 T CA 0.556 62.611 62.100 -0.075 0.000 2.831 252 T CB -0.894 67.939 68.868 -0.058 0.000 2.343 252 T HN 0.297 nan 8.240 nan 0.000 0.325 253 K N 1.455 121.815 120.400 -0.066 0.000 2.071 253 K HA 0.631 4.951 4.320 0.001 0.000 0.308 253 K C 0.101 176.671 176.600 -0.049 0.000 0.953 253 K CA 0.369 56.623 56.287 -0.055 0.000 0.746 253 K CB -0.283 32.189 32.500 -0.047 0.000 3.469 253 K HN 0.699 nan 8.250 nan 0.000 1.213 254 S N 1.378 117.048 115.700 -0.050 0.000 3.315 254 S HA 0.127 4.597 4.470 0.001 0.000 0.195 254 S C 0.961 175.505 174.600 -0.094 0.000 1.394 254 S CA -0.123 58.046 58.200 -0.051 0.000 0.983 254 S CB -0.054 63.123 63.200 -0.037 0.000 1.370 254 S HN 0.439 nan 8.310 nan 0.000 0.491 255 S N 2.683 118.314 115.700 -0.115 0.000 2.359 255 S HA -0.095 4.376 4.470 0.001 0.000 0.224 255 S C 1.550 175.982 174.600 -0.281 0.000 1.035 255 S CA 0.609 58.692 58.200 -0.194 0.000 1.018 255 S CB -0.824 62.263 63.200 -0.188 0.000 0.876 255 S HN 0.616 nan 8.310 nan 0.000 0.448 256 L N 1.200 122.262 121.223 -0.270 0.000 2.633 256 L HA 0.039 4.380 4.340 0.001 0.000 0.235 256 L C 1.059 177.801 176.870 -0.213 0.000 1.163 256 L CA 0.853 55.494 54.840 -0.332 0.000 0.859 256 L CB -0.286 41.520 42.059 -0.422 0.000 0.973 256 L HN 0.361 nan 8.230 nan 0.000 0.451 257 D N -1.374 118.937 120.400 -0.150 0.000 2.469 257 D HA 0.077 4.717 4.640 0.001 0.000 0.213 257 D C -0.037 176.227 176.300 -0.061 0.000 1.135 257 D CA 0.198 54.151 54.000 -0.078 0.000 0.834 257 D CB 0.545 41.319 40.800 -0.044 0.000 1.009 257 D HN 0.111 nan 8.370 nan 0.000 0.507 258 N N 1.140 119.777 118.700 -0.105 0.000 2.533 258 N HA 0.137 4.878 4.740 0.001 0.000 0.289 258 N C -2.013 173.419 175.510 -0.131 0.000 1.103 258 N CA -1.521 51.486 53.050 -0.072 0.000 0.877 258 N CB 2.479 40.929 38.487 -0.062 0.000 1.419 258 N HN -0.319 nan 8.380 nan 0.000 0.517 259 P HA -0.238 nan 4.420 nan 0.000 0.216 259 P C 0.801 178.023 177.300 -0.129 0.000 1.150 259 P CA 1.258 64.374 63.100 0.027 0.000 0.843 259 P CB 0.553 32.465 31.700 0.353 0.000 0.787 260 E N 0.162 120.123 120.200 -0.398 0.000 2.077 260 E HA -0.183 4.168 4.350 0.001 0.000 0.193 260 E C 1.930 178.395 176.600 -0.226 0.000 0.989 260 E CA 1.097 57.108 56.400 -0.648 0.000 0.800 260 E CB -0.034 29.242 29.700 -0.705 0.000 0.746 260 E HN 0.051 nan 8.360 nan 0.000 0.452 261 K N 0.566 120.858 120.400 -0.180 0.000 2.097 261 K HA -0.128 4.193 4.320 0.001 0.000 0.205 261 K C 2.225 178.731 176.600 -0.157 0.000 1.050 261 K CA 0.425 56.632 56.287 -0.134 0.000 0.938 261 K CB -0.517 31.910 32.500 -0.121 0.000 0.718 261 K HN 0.194 nan 8.250 nan 0.000 0.442 262 L N 0.543 121.614 121.223 -0.254 0.000 2.017 262 L HA -0.059 4.282 4.340 0.001 0.000 0.208 262 L C 2.100 178.837 176.870 -0.222 0.000 1.073 262 L CA 1.528 56.146 54.840 -0.371 0.000 0.745 262 L CB -0.788 40.800 42.059 -0.785 0.000 0.894 262 L HN 0.036 nan 8.230 nan 0.000 0.432 263 F N -0.274 119.635 119.950 -0.068 0.000 2.161 263 F HA -0.238 4.290 4.527 0.002 0.000 0.300 263 F C 2.556 178.252 175.800 -0.174 0.000 1.089 263 F CA 1.177 59.153 58.000 -0.039 0.000 1.282 263 F CB -0.228 38.835 39.000 0.104 0.000 1.010 263 F HN 0.075 nan 8.300 nan 0.000 0.485 264 K N 0.404 120.834 120.400 0.050 0.000 2.057 264 K HA -0.131 4.190 4.320 0.001 0.000 0.207 264 K C 1.931 178.499 176.600 -0.053 0.000 1.049 264 K CA 1.856 58.132 56.287 -0.018 0.000 0.931 264 K CB -0.721 31.762 32.500 -0.028 0.000 0.714 264 K HN 0.149 nan 8.250 nan 0.000 0.440 265 T N 1.832 116.340 114.554 -0.077 0.000 2.746 265 T HA -0.070 4.281 4.350 0.001 0.000 0.267 265 T C 2.016 176.675 174.700 -0.069 0.000 1.039 265 T CA 1.309 63.354 62.100 -0.092 0.000 1.142 265 T CB -0.091 68.703 68.868 -0.123 0.000 0.866 265 T HN 0.182 nan 8.240 nan 0.000 0.444 266 I N 0.483 121.003 120.570 -0.083 0.000 2.226 266 I HA -0.117 4.053 4.170 0.001 0.000 0.245 266 I C 2.238 178.313 176.117 -0.071 0.000 1.100 266 I CA 1.270 62.530 61.300 -0.067 0.000 1.374 266 I CB -0.367 37.570 38.000 -0.105 0.000 1.057 266 I HN 0.218 nan 8.210 nan 0.000 0.413 267 I N 0.683 121.120 120.570 -0.222 0.000 2.286 267 I HA -0.296 3.875 4.170 0.001 0.000 0.248 267 I C 1.714 177.915 176.117 0.140 0.000 1.115 267 I CA 1.343 62.560 61.300 -0.138 0.000 1.392 267 I CB -0.416 37.471 38.000 -0.188 0.000 1.065 267 I HN 0.229 nan 8.210 nan 0.000 0.418 268 D N 0.773 121.210 120.400 0.060 0.000 2.371 268 D HA -0.017 4.624 4.640 0.001 0.000 0.221 268 D C 1.591 177.946 176.300 0.091 0.000 0.986 268 D CA 1.117 55.158 54.000 0.069 0.000 0.899 268 D CB -0.023 40.789 40.800 0.020 0.000 0.902 268 D HN 0.472 nan 8.370 nan 0.000 0.530 269 G N 0.318 109.205 108.800 0.146 0.000 2.147 269 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 269 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 269 G C 0.842 175.799 174.900 0.095 0.000 1.005 269 G CA 0.423 45.621 45.100 0.164 0.000 0.713 269 G HN 0.511 nan 8.290 nan 0.000 0.515 270 A N -0.087 122.727 122.820 -0.010 0.000 2.431 270 A HA 0.610 4.931 4.320 0.001 0.000 0.239 270 A C 2.205 179.750 177.584 -0.064 0.000 1.230 270 A CA 1.480 53.435 52.037 -0.136 0.000 0.928 270 A CB -0.182 18.534 19.000 -0.473 0.000 1.006 270 A HN 1.497 nan 8.150 nan 0.000 0.520 271 S N 1.351 117.047 115.700 -0.006 0.000 2.447 271 S HA -0.184 4.287 4.470 0.001 0.000 0.233 271 S C 1.391 176.005 174.600 0.023 0.000 1.006 271 S CA 1.286 59.476 58.200 -0.016 0.000 0.957 271 S CB -0.466 62.721 63.200 -0.021 0.000 0.773 271 S HN 0.653 nan 8.310 nan 0.000 0.507 272 D N 2.189 122.644 120.400 0.092 0.000 2.117 272 D HA -0.138 4.503 4.640 0.001 0.000 0.197 272 D C 1.151 177.529 176.300 0.130 0.000 0.987 272 D CA 1.376 55.458 54.000 0.138 0.000 0.829 272 D CB -0.819 40.122 40.800 0.235 0.000 0.961 272 D HN 0.285 nan 8.370 nan 0.000 0.460 273 D N -0.151 120.320 120.400 0.119 0.000 2.117 273 D HA -0.070 4.571 4.640 0.001 0.000 0.198 273 D C 2.063 178.427 176.300 0.107 0.000 0.982 273 D CA 0.352 54.432 54.000 0.134 0.000 0.828 273 D CB -0.386 40.508 40.800 0.157 0.000 0.967 273 D HN 0.161 nan 8.370 nan 0.000 0.464 274 L N 1.010 122.276 121.223 0.072 0.000 2.056 274 L HA -0.118 4.223 4.340 0.001 0.000 0.207 274 L C 2.076 179.046 176.870 0.167 0.000 1.078 274 L CA 1.694 56.598 54.840 0.107 0.000 0.749 274 L CB -0.304 41.785 42.059 0.050 0.000 0.901 274 L HN -0.136 nan 8.230 nan 0.000 0.433 275 K N -0.061 120.378 120.400 0.066 0.000 2.002 275 K HA -0.069 4.251 4.320 0.001 0.000 0.209 275 K C 1.166 177.882 176.600 0.193 0.000 1.048 275 K CA 0.969 57.254 56.287 -0.003 0.000 0.930 275 K CB -0.316 32.065 32.500 -0.199 0.000 0.714 275 K HN 0.425 nan 8.250 nan 0.000 0.438 279 A N 0.218 123.181 122.820 0.239 0.000 2.019 279 A HA -0.208 4.113 4.320 0.001 0.000 0.219 279 A C 1.818 179.413 177.584 0.018 0.000 1.164 279 A CA 2.355 54.471 52.037 0.131 0.000 0.644 279 A CB -0.303 18.727 19.000 0.050 0.000 0.805 279 A HN 0.483 nan 8.150 nan 0.000 0.449 280 D N -0.748 119.683 120.400 0.052 0.000 2.355 280 D HA -0.009 4.632 4.640 0.001 0.000 0.218 280 D C 0.036 176.381 176.300 0.074 0.000 1.004 280 D CA 0.505 54.522 54.000 0.029 0.000 0.880 280 D CB -0.228 40.582 40.800 0.017 0.000 0.911 280 D HN 0.278 nan 8.370 nan 0.000 0.528 281 D N 0.588 121.079 120.400 0.152 0.000 2.493 281 D HA 0.090 4.730 4.640 0.001 0.000 0.235 281 D C 1.054 177.465 176.300 0.186 0.000 1.117 281 D CA -0.399 53.714 54.000 0.188 0.000 0.930 281 D CB 0.978 41.948 40.800 0.283 0.000 1.010 281 D HN -0.172 nan 8.370 nan 0.000 0.514 282 E N 2.327 122.603 120.200 0.127 0.000 2.086 282 E HA -0.297 4.054 4.350 0.001 0.000 0.200 282 E C 1.377 178.078 176.600 0.169 0.000 1.012 282 E CA 1.493 57.960 56.400 0.112 0.000 0.812 282 E CB -0.372 29.371 29.700 0.072 0.000 0.743 282 E HN 0.686 nan 8.360 nan 0.000 0.453 283 Y N 0.281 120.637 120.300 0.092 0.000 2.097 283 Y HA -0.251 4.300 4.550 0.001 0.000 0.282 283 Y C 2.447 178.401 175.900 0.090 0.000 1.152 283 Y CA 2.261 60.421 58.100 0.099 0.000 1.136 283 Y CB -0.522 37.981 38.460 0.071 0.000 0.975 283 Y HN 0.022 nan 8.280 nan 0.000 0.498 284 S N -0.422 115.284 115.700 0.010 0.000 2.356 284 S HA -0.234 4.237 4.470 0.001 0.000 0.223 284 S C 1.700 176.199 174.600 -0.168 0.000 1.032 284 S CA 1.337 59.421 58.200 -0.192 0.000 1.005 284 S CB -0.910 62.157 63.200 -0.222 0.000 0.867 284 S HN 0.696 nan 8.310 nan 0.000 0.449 285 Y N 2.518 122.764 120.300 -0.090 0.000 2.128 285 Y HA -0.174 4.377 4.550 0.001 0.000 0.284 285 Y C 2.296 178.138 175.900 -0.097 0.000 1.154 285 Y CA 1.645 59.716 58.100 -0.048 0.000 1.149 285 Y CB -0.258 38.211 38.460 0.014 0.000 0.976 285 Y HN 0.074 nan 8.280 nan 0.000 0.505 286 R N 0.141 120.739 120.500 0.164 0.000 2.148 286 R HA -0.110 4.231 4.340 0.001 0.000 0.223 286 R C 2.385 178.623 176.300 -0.104 0.000 1.088 286 R CA 1.305 57.452 56.100 0.079 0.000 0.985 286 R CB -0.233 30.150 30.300 0.139 0.000 0.880 286 R HN 0.328 nan 8.270 nan 0.000 0.451 287 K N 1.441 121.663 120.400 -0.298 0.000 2.026 287 K HA -0.127 4.193 4.320 0.001 0.000 0.208 287 K C 1.926 178.238 176.600 -0.479 0.000 1.048 287 K CA 1.336 57.287 56.287 -0.561 0.000 0.929 287 K CB -0.053 31.985 32.500 -0.771 0.000 0.713 287 K HN 0.088 nan 8.250 nan 0.000 0.439 288 I N 1.333 121.639 120.570 -0.441 0.000 2.286 288 I HA -0.248 3.922 4.170 0.001 0.000 0.248 288 I C 2.208 178.187 176.117 -0.230 0.000 1.115 288 I CA 1.339 62.399 61.300 -0.400 0.000 1.392 288 I CB -0.224 37.552 38.000 -0.373 0.000 1.065 288 I HN 0.312 nan 8.210 nan 0.000 0.418 289 E N 0.862 120.926 120.200 -0.226 0.000 2.106 289 E HA -0.186 4.165 4.350 0.001 0.000 0.192 289 E C 2.373 178.970 176.600 -0.006 0.000 0.984 289 E CA 1.203 57.533 56.400 -0.116 0.000 0.806 289 E CB -0.108 29.524 29.700 -0.113 0.000 0.750 289 E HN 0.510 nan 8.360 nan 0.000 0.458 290 A N 1.016 123.834 122.820 -0.002 0.000 1.908 290 A HA -0.183 4.137 4.320 0.001 0.000 0.218 290 A C 1.891 179.522 177.584 0.078 0.000 1.181 290 A CA 1.219 53.291 52.037 0.058 0.000 0.627 290 A CB -0.748 18.293 19.000 0.067 0.000 0.818 290 A HN 0.146 nan 8.150 nan 0.000 0.445 291 F N 0.246 120.072 119.950 -0.207 0.000 2.171 291 F HA -0.104 4.425 4.527 0.002 0.000 0.300 291 F C 2.434 178.262 175.800 0.046 0.000 1.090 291 F CA 1.627 59.530 58.000 -0.162 0.000 1.293 291 F CB -0.465 38.251 39.000 -0.475 0.000 1.013 291 F HN 0.339 nan 8.300 nan 0.000 0.486 292 E N -0.624 119.685 120.200 0.182 0.000 2.031 292 E HA -0.179 4.172 4.350 0.001 0.000 0.193 292 E C 2.177 178.875 176.600 0.163 0.000 0.994 292 E CA 1.893 58.391 56.400 0.163 0.000 0.800 292 E CB -0.393 29.363 29.700 0.094 0.000 0.752 292 E HN 0.264 nan 8.360 nan 0.000 0.447 293 T N 0.434 115.061 114.554 0.121 0.000 2.720 293 T HA -0.157 4.193 4.350 0.001 0.000 0.268 293 T C 2.009 176.770 174.700 0.102 0.000 1.037 293 T CA 1.707 63.865 62.100 0.097 0.000 1.144 293 T CB -0.421 68.499 68.868 0.087 0.000 0.864 293 T HN 0.170 nan 8.240 nan 0.000 0.444 294 T N 0.650 115.291 114.554 0.146 0.000 2.720 294 T HA -0.111 4.240 4.350 0.001 0.000 0.268 294 T C 1.604 176.401 174.700 0.161 0.000 1.037 294 T CA 1.184 63.389 62.100 0.174 0.000 1.144 294 T CB -0.415 68.589 68.868 0.226 0.000 0.864 294 T HN 0.458 nan 8.240 nan 0.000 0.444 295 Y N 1.448 121.781 120.300 0.055 0.000 2.220 295 Y HA 0.067 4.618 4.550 0.002 0.000 0.291 295 Y C 1.976 177.739 175.900 -0.228 0.000 1.129 295 Y CA 0.855 58.836 58.100 -0.198 0.000 1.161 295 Y CB -0.403 37.932 38.460 -0.208 0.000 0.997 295 Y HN 0.129 nan 8.280 nan 0.000 0.522 296 L N 0.143 121.255 121.223 -0.185 0.000 2.093 296 L HA -0.209 4.132 4.340 0.001 0.000 0.208 296 L C 2.529 179.268 176.870 -0.218 0.000 1.085 296 L CA 1.793 56.486 54.840 -0.245 0.000 0.755 296 L CB -0.621 41.397 42.059 -0.068 0.000 0.904 296 L HN 0.151 nan 8.230 nan 0.000 0.435 297 K N 0.008 120.339 120.400 -0.115 0.000 2.026 297 K HA -0.262 4.059 4.320 0.001 0.000 0.208 297 K C 2.344 178.866 176.600 -0.130 0.000 1.048 297 K CA 1.663 57.903 56.287 -0.079 0.000 0.929 297 K CB -0.308 32.193 32.500 0.002 0.000 0.713 297 K HN 0.154 nan 8.250 nan 0.000 0.439 298 Y N 1.377 121.512 120.300 -0.275 0.000 2.145 298 Y HA -0.221 4.329 4.550 0.002 0.000 0.286 298 Y C 1.944 177.618 175.900 -0.376 0.000 1.145 298 Y CA 1.577 59.479 58.100 -0.331 0.000 1.148 298 Y CB -0.282 37.873 38.460 -0.508 0.000 0.981 298 Y HN 0.073 nan 8.280 nan 0.000 0.507 299 L N -0.068 120.815 121.223 -0.567 0.000 2.042 299 L HA -0.249 4.091 4.340 0.001 0.000 0.210 299 L C 1.937 178.574 176.870 -0.387 0.000 1.076 299 L CA 1.879 56.376 54.840 -0.572 0.000 0.749 299 L CB -0.513 41.135 42.059 -0.686 0.000 0.893 299 L HN 0.308 nan 8.230 nan 0.000 0.432 300 D N -0.512 119.713 120.400 -0.291 0.000 2.097 300 D HA -0.235 4.406 4.640 0.001 0.000 0.195 300 D C 2.149 178.368 176.300 -0.136 0.000 0.989 300 D CA 1.470 55.368 54.000 -0.170 0.000 0.827 300 D CB -0.201 40.520 40.800 -0.132 0.000 0.966 300 D HN 0.410 nan 8.370 nan 0.000 0.456 301 R N 1.265 121.652 120.500 -0.189 0.000 2.070 301 R HA -0.075 4.266 4.340 0.001 0.000 0.233 301 R C 2.169 178.362 176.300 -0.179 0.000 1.137 301 R CA 1.741 57.767 56.100 -0.123 0.000 0.945 301 R CB -0.475 29.744 30.300 -0.134 0.000 0.845 301 R HN 0.054 nan 8.270 nan 0.000 0.430 302 A N 1.569 124.114 122.820 -0.458 0.000 1.883 302 A HA -0.154 4.167 4.320 0.001 0.000 0.217 302 A C 2.199 179.647 177.584 -0.227 0.000 1.186 302 A CA 1.385 53.157 52.037 -0.442 0.000 0.624 302 A CB -0.664 17.838 19.000 -0.829 0.000 0.822 302 A HN 0.391 nan 8.150 nan 0.000 0.444 303 L N -1.671 119.436 121.223 -0.193 0.000 2.046 303 L HA -0.091 4.250 4.340 0.001 0.000 0.208 303 L C 2.205 179.057 176.870 -0.029 0.000 1.077 303 L CA 2.081 56.864 54.840 -0.094 0.000 0.747 303 L CB -0.700 41.311 42.059 -0.080 0.000 0.896 303 L HN 0.477 nan 8.230 nan 0.000 0.432 304 F N -0.891 118.984 119.950 -0.125 0.000 2.113 304 F HA -0.188 4.339 4.527 0.001 0.000 0.297 304 F C 2.022 177.778 175.800 -0.074 0.000 1.103 304 F CA 1.434 59.382 58.000 -0.088 0.000 1.248 304 F CB -0.479 38.471 39.000 -0.083 0.000 0.999 304 F HN 0.031 nan 8.300 nan 0.000 0.475 305 L N -0.052 120.998 121.223 -0.288 0.000 2.042 305 L HA -0.210 4.131 4.340 0.001 0.000 0.210 305 L C 2.472 179.172 176.870 -0.285 0.000 1.076 305 L CA 1.438 56.070 54.840 -0.348 0.000 0.749 305 L CB -1.230 40.738 42.059 -0.152 0.000 0.893 305 L HN 0.063 nan 8.230 nan 0.000 0.432 306 V N -0.879 118.922 119.914 -0.188 0.000 2.307 306 V HA -0.246 3.875 4.120 0.001 0.000 0.245 306 V C 2.337 178.359 176.094 -0.120 0.000 1.045 306 V CA 1.503 63.731 62.300 -0.121 0.000 1.024 306 V CB -0.409 31.370 31.823 -0.074 0.000 0.651 306 V HN 0.337 nan 8.190 nan 0.000 0.449 307 L N 0.063 121.196 121.223 -0.150 0.000 2.109 307 L HA -0.139 4.202 4.340 0.001 0.000 0.207 307 L C 2.371 179.142 176.870 -0.164 0.000 1.086 307 L CA 1.894 56.659 54.840 -0.125 0.000 0.760 307 L CB -0.674 41.337 42.059 -0.081 0.000 0.910 307 L HN 0.413 nan 8.230 nan 0.000 0.437 308 D N -0.356 119.828 120.400 -0.360 0.000 2.097 308 D HA -0.240 4.401 4.640 0.001 0.000 0.195 308 D C 2.337 178.467 176.300 -0.284 0.000 0.989 308 D CA 1.459 55.206 54.000 -0.422 0.000 0.827 308 D CB -0.143 40.098 40.800 -0.932 0.000 0.966 308 D HN 0.320 nan 8.370 nan 0.000 0.456 309 C N 0.153 119.312 119.300 -0.235 0.000 2.413 309 C HA -0.153 4.307 4.460 0.001 0.000 0.276 309 C C 2.632 177.593 174.990 -0.048 0.000 1.236 309 C CA 1.360 60.321 59.018 -0.096 0.000 1.735 309 C CB -1.568 26.124 27.740 -0.081 0.000 2.031 309 C HN 0.457 nan 8.230 nan 0.000 0.474 310 H N 0.549 119.552 119.070 -0.112 0.000 2.321 310 H HA -0.091 4.466 4.556 0.001 0.000 0.300 310 H C 1.878 177.163 175.328 -0.071 0.000 1.087 310 H CA 2.424 58.460 56.048 -0.021 0.000 1.319 310 H CB -0.457 29.245 29.762 -0.100 0.000 1.379 310 H HN 0.509 nan 8.280 nan 0.000 0.501 311 N N 0.670 119.374 118.700 0.006 0.000 2.084 311 N HA -0.105 4.636 4.740 0.001 0.000 0.190 311 N C 1.882 177.295 175.510 -0.162 0.000 1.030 311 N CA 1.241 54.257 53.050 -0.057 0.000 0.849 311 N CB -0.114 38.346 38.487 -0.044 0.000 1.012 311 N HN 0.343 nan 8.380 nan 0.000 0.423 312 K N -0.662 119.558 120.400 -0.299 0.000 2.439 312 K HA 0.013 4.334 4.320 0.001 0.000 0.197 312 K C 0.226 176.456 176.600 -0.618 0.000 1.041 312 K CA 0.795 56.787 56.287 -0.492 0.000 0.970 312 K CB 0.145 32.236 32.500 -0.682 0.000 0.773 312 K HN 0.443 nan 8.250 nan 0.000 0.479 313 H N -2.320 116.725 119.070 -0.040 0.000 3.230 313 H HA 0.074 4.631 4.556 0.001 0.000 0.259 313 H C 1.404 176.801 175.328 0.115 0.000 1.195 313 H CA -0.583 55.476 56.048 0.018 0.000 1.112 313 H CB -0.400 29.344 29.762 -0.029 0.000 1.638 313 H HN 0.113 nan 8.280 nan 0.000 0.624 314 C N 1.293 120.606 119.300 0.021 0.000 2.413 314 C HA -0.037 4.424 4.460 0.001 0.000 0.277 314 C C 2.951 177.898 174.990 -0.072 0.000 1.265 314 C CA 1.575 60.503 59.018 -0.150 0.000 1.752 314 C CB -1.378 26.090 27.740 -0.453 0.000 1.998 314 C HN 0.689 nan 8.230 nan 0.000 0.489 315 G N 0.420 109.206 108.800 -0.024 0.000 2.408 315 G HA2 -0.044 3.917 3.960 0.001 0.000 0.217 315 G HA3 -0.044 3.917 3.960 0.001 0.000 0.217 315 G C 0.935 175.861 174.900 0.044 0.000 1.150 315 G CA 0.254 45.348 45.100 -0.009 0.000 0.776 315 G HN 0.662 nan 8.290 nan 0.000 0.542 316 K N 1.347 121.811 120.400 0.107 0.000 2.234 316 K HA 0.153 4.474 4.320 0.001 0.000 0.251 316 K C 0.429 177.129 176.600 0.165 0.000 1.011 316 K CA 0.043 56.405 56.287 0.125 0.000 0.889 316 K CB 0.435 33.021 32.500 0.143 0.000 1.011 316 K HN 0.374 nan 8.250 nan 0.000 0.505 317 D N 0.620 121.095 120.400 0.125 0.000 2.369 317 D HA -0.069 4.572 4.640 0.001 0.000 0.241 317 D C 0.949 177.290 176.300 0.069 0.000 1.271 317 D CA -0.207 53.873 54.000 0.134 0.000 0.942 317 D CB 0.577 41.415 40.800 0.062 0.000 1.129 317 D HN 0.506 nan 8.370 nan 0.000 0.476 318 R N 0.761 121.210 120.500 -0.086 0.000 2.080 318 R HA -0.249 4.092 4.340 0.001 0.000 0.236 318 R C 2.202 178.311 176.300 -0.317 0.000 1.137 318 R CA 2.462 58.152 56.100 -0.684 0.000 0.943 318 R CB -0.504 29.516 30.300 -0.467 0.000 0.846 318 R HN 0.482 nan 8.270 nan 0.000 0.431 319 K N -0.371 119.949 120.400 -0.134 0.000 2.009 319 K HA -0.092 4.229 4.320 0.001 0.000 0.210 319 K C 1.918 178.497 176.600 -0.035 0.000 1.049 319 K CA 2.518 58.767 56.287 -0.063 0.000 0.929 319 K CB -0.839 31.640 32.500 -0.035 0.000 0.714 319 K HN 0.255 nan 8.250 nan 0.000 0.440 320 T N 0.019 114.561 114.554 -0.019 0.000 2.746 320 T HA -0.168 4.183 4.350 0.001 0.000 0.267 320 T C 1.428 176.111 174.700 -0.029 0.000 1.039 320 T CA 1.550 63.637 62.100 -0.021 0.000 1.142 320 T CB -0.577 68.291 68.868 0.000 0.000 0.866 320 T HN 0.398 nan 8.240 nan 0.000 0.444 321 Y N 2.475 122.695 120.300 -0.134 0.000 2.097 321 Y HA 0.056 4.607 4.550 0.001 0.000 0.282 321 Y C 1.534 177.356 175.900 -0.131 0.000 1.152 321 Y CA 0.653 58.676 58.100 -0.129 0.000 1.136 321 Y CB -0.823 37.538 38.460 -0.165 0.000 0.975 321 Y HN 0.241 nan 8.280 nan 0.000 0.498 325 A N 1.790 124.468 122.820 -0.237 0.000 1.902 325 A HA -0.193 4.128 4.320 0.001 0.000 0.217 325 A C 2.122 179.795 177.584 0.148 0.000 1.181 325 A CA 1.876 53.856 52.037 -0.095 0.000 0.623 325 A CB -0.500 18.392 19.000 -0.181 0.000 0.818 325 A HN 0.197 nan 8.150 nan 0.000 0.443 326 Q N -0.709 119.192 119.800 0.168 0.000 2.050 326 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 326 Q C 2.275 178.219 176.000 -0.093 0.000 0.980 326 Q CA 1.269 57.013 55.803 -0.098 0.000 0.840 326 Q CB -0.526 28.077 28.738 -0.225 0.000 0.898 326 Q HN 0.678 nan 8.270 nan 0.000 0.424 327 G N 0.991 109.741 108.800 -0.084 0.000 2.491 327 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 327 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 327 G C 1.628 176.495 174.900 -0.056 0.000 1.180 327 G CA 1.645 46.697 45.100 -0.079 0.000 0.774 327 G HN 0.372 nan 8.290 nan 0.000 0.562 328 V N -0.714 119.169 119.914 -0.052 0.000 2.358 328 V HA 0.098 4.218 4.120 0.001 0.000 0.246 328 V C 2.952 179.030 176.094 -0.027 0.000 1.047 328 V CA 1.987 64.264 62.300 -0.038 0.000 1.035 328 V CB -1.151 30.640 31.823 -0.053 0.000 0.658 328 V HN 0.448 nan 8.190 nan 0.000 0.452 329 A N 0.796 123.609 122.820 -0.011 0.000 1.841 329 A HA -0.186 4.135 4.320 0.001 0.000 0.214 329 A C 2.436 180.009 177.584 -0.019 0.000 1.195 329 A CA 2.295 54.330 52.037 -0.003 0.000 0.611 329 A CB -0.720 18.318 19.000 0.064 0.000 0.835 329 A HN 0.611 nan 8.150 nan 0.000 0.443 330 K N -0.551 119.820 120.400 -0.049 0.000 2.057 330 K HA -0.095 4.225 4.320 0.001 0.000 0.207 330 K C 1.468 178.054 176.600 -0.024 0.000 1.049 330 K CA 1.252 57.508 56.287 -0.052 0.000 0.931 330 K CB -0.520 31.927 32.500 -0.089 0.000 0.714 330 K HN 0.387 nan 8.250 nan 0.000 0.440 331 G N -0.648 108.137 108.800 -0.024 0.000 3.352 331 G HA2 0.218 4.179 3.960 0.001 0.000 0.236 331 G HA3 0.218 4.179 3.960 0.001 0.000 0.236 331 G C 0.307 175.213 174.900 0.010 0.000 1.324 331 G CA 0.372 45.467 45.100 -0.009 0.000 1.404 331 G HN 0.381 nan 8.290 nan 0.000 0.542 332 A N -1.334 121.499 122.820 0.021 0.000 2.584 332 A HA 0.596 4.916 4.320 0.001 0.000 0.220 332 A C 1.123 178.754 177.584 0.079 0.000 1.182 332 A CA 0.784 52.848 52.037 0.045 0.000 1.043 332 A CB -0.409 18.614 19.000 0.038 0.000 1.164 332 A HN 1.937 nan 8.150 nan 0.000 0.506 336 H N 1.508 120.650 119.070 0.121 0.000 2.561 336 H HA 0.099 4.656 4.556 0.001 0.000 0.278 336 H C 1.814 177.253 175.328 0.184 0.000 1.014 336 H CA 0.396 56.529 56.048 0.141 0.000 1.211 336 H CB -0.219 29.617 29.762 0.123 0.000 1.365 336 H HN 0.230 nan 8.280 nan 0.000 0.594 337 L N -0.510 120.583 121.223 -0.215 0.000 2.558 337 L HA -0.002 4.339 4.340 0.001 0.000 0.225 337 L C 2.081 178.984 176.870 0.056 0.000 1.128 337 L CA -0.120 54.668 54.840 -0.086 0.000 0.868 337 L CB -0.400 41.564 42.059 -0.158 0.000 1.006 337 L HN 0.054 nan 8.230 nan 0.000 0.454 338 F N 1.680 121.602 119.950 -0.046 0.000 2.091 338 F HA -0.191 4.337 4.527 0.001 0.000 0.299 338 F C 2.194 178.008 175.800 0.024 0.000 1.103 338 F CA 1.680 59.668 58.000 -0.021 0.000 1.228 338 F CB -0.624 38.367 39.000 -0.015 0.000 0.984 338 F HN 0.033 nan 8.300 nan 0.000 0.477 339 G N 0.500 109.296 108.800 -0.007 0.000 2.418 339 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 339 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 339 G C 1.842 176.719 174.900 -0.039 0.000 1.158 339 G CA 1.173 46.235 45.100 -0.065 0.000 0.771 339 G HN 0.471 nan 8.290 nan 0.000 0.545 340 I N 0.805 121.384 120.570 0.016 0.000 2.226 340 I HA -0.033 4.138 4.170 0.001 0.000 0.245 340 I C 1.671 177.810 176.117 0.038 0.000 1.100 340 I CA 0.252 61.575 61.300 0.039 0.000 1.374 340 I CB -0.338 37.696 38.000 0.056 0.000 1.057 340 I HN 0.110 nan 8.210 nan 0.000 0.413 344 L N 0.881 122.223 121.223 0.197 0.000 2.599 344 L HA 0.328 4.669 4.340 0.001 0.000 0.230 344 L C 2.055 179.064 176.870 0.232 0.000 1.141 344 L CA 0.694 55.693 54.840 0.264 0.000 0.877 344 L CB -0.583 41.616 42.059 0.233 0.000 1.009 344 L HN 0.325 nan 8.230 nan 0.000 0.447 345 Y N 0.830 121.107 120.300 -0.040 0.000 2.200 345 Y HA -0.207 4.344 4.550 0.001 0.000 0.290 345 Y C 2.601 178.401 175.900 -0.166 0.000 1.137 345 Y CA 1.694 59.583 58.100 -0.352 0.000 1.163 345 Y CB 0.295 38.458 38.460 -0.495 0.000 0.988 345 Y HN 0.123 nan 8.280 nan 0.000 0.518 346 Q N -1.671 118.081 119.800 -0.080 0.000 2.313 346 Q HA 0.229 4.570 4.340 0.001 0.000 0.263 346 Q C 1.239 177.237 176.000 -0.004 0.000 0.820 346 Q CA 0.747 56.488 55.803 -0.102 0.000 0.974 346 Q CB 0.753 29.465 28.738 -0.043 0.000 1.156 346 Q HN 0.403 nan 8.270 nan 0.000 0.517 347 G N 0.577 109.406 108.800 0.048 0.000 3.591 347 G HA2 0.021 3.982 3.960 0.001 0.000 0.282 347 G HA3 0.021 3.982 3.960 0.001 0.000 0.282 347 G C -0.445 174.501 174.900 0.077 0.000 1.238 347 G CA -0.233 44.895 45.100 0.047 0.000 0.993 347 G HN 0.110 nan 8.290 nan 0.000 0.542 348 Y N 0.993 121.277 120.300 -0.027 0.000 2.359 348 Y HA 0.359 4.909 4.550 0.001 0.000 0.330 348 Y C 0.632 176.500 175.900 -0.052 0.000 1.143 348 Y CA -0.770 57.305 58.100 -0.042 0.000 1.318 348 Y CB 1.608 40.059 38.460 -0.015 0.000 1.234 348 Y HN 0.162 nan 8.280 nan 0.000 0.522 349 D N 1.467 121.384 120.400 -0.804 0.000 3.203 349 D HA 0.126 4.767 4.640 0.001 0.000 0.249 349 D C -0.161 175.599 176.300 -0.900 0.000 1.522 349 D CA 1.263 54.875 54.000 -0.646 0.000 1.248 349 D CB 0.372 40.976 40.800 -0.326 0.000 1.126 349 D HN 0.563 nan 8.370 nan 0.000 0.326 350 S N -1.474 113.770 115.700 -0.761 0.000 2.973 350 S HA 0.364 4.835 4.470 0.001 0.000 0.317 350 S C 0.645 175.104 174.600 -0.235 0.000 1.196 350 S CA -0.552 57.363 58.200 -0.475 0.000 0.894 350 S CB 1.910 64.956 63.200 -0.256 0.000 1.292 350 S HN 0.068 nan 8.310 nan 0.000 0.614 351 Q N 0.270 120.000 119.800 -0.117 0.000 2.159 351 Q HA 0.137 4.478 4.340 0.001 0.000 0.194 351 Q C 2.019 177.956 176.000 -0.104 0.000 0.968 351 Q CA 0.787 56.549 55.803 -0.068 0.000 0.837 351 Q CB -0.300 28.390 28.738 -0.080 0.000 0.920 351 Q HN 0.832 nan 8.270 nan 0.000 0.485 352 E N 0.941 121.052 120.200 -0.149 0.000 2.114 352 E HA -0.318 4.033 4.350 0.001 0.000 0.199 352 E C 1.857 178.397 176.600 -0.099 0.000 1.008 352 E CA 1.635 57.941 56.400 -0.157 0.000 0.810 352 E CB 0.036 29.629 29.700 -0.178 0.000 0.739 352 E HN 0.076 nan 8.360 nan 0.000 0.456 353 K N 0.218 120.558 120.400 -0.100 0.000 2.032 353 K HA -0.088 4.233 4.320 0.001 0.000 0.209 353 K C 0.932 177.508 176.600 -0.040 0.000 1.048 353 K CA 1.062 57.304 56.287 -0.075 0.000 0.927 353 K CB -0.086 32.346 32.500 -0.112 0.000 0.712 353 K HN -0.027 nan 8.250 nan 0.000 0.441 357 E N 1.604 121.845 120.200 0.067 0.000 2.106 357 E HA -0.055 4.296 4.350 0.001 0.000 0.192 357 E C 1.653 178.331 176.600 0.130 0.000 0.984 357 E CA 1.292 57.744 56.400 0.086 0.000 0.806 357 E CB -0.027 29.713 29.700 0.068 0.000 0.750 357 E HN 0.655 nan 8.360 nan 0.000 0.458 358 I N 1.355 122.005 120.570 0.133 0.000 2.315 358 I HA -0.245 3.926 4.170 0.001 0.000 0.248 358 I C 2.174 178.453 176.117 0.271 0.000 1.117 358 I CA 1.152 62.572 61.300 0.201 0.000 1.404 358 I CB -0.248 37.837 38.000 0.141 0.000 1.071 358 I HN 0.109 nan 8.210 nan 0.000 0.419 359 E N 0.591 120.920 120.200 0.214 0.000 2.047 359 E HA -0.255 4.096 4.350 0.001 0.000 0.191 359 E C 2.211 178.958 176.600 0.245 0.000 0.987 359 E CA 1.133 57.679 56.400 0.245 0.000 0.799 359 E CB -0.132 29.689 29.700 0.203 0.000 0.752 359 E HN 0.567 nan 8.360 nan 0.000 0.449 360 Q N 0.549 120.458 119.800 0.182 0.000 2.079 360 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 360 Q C 2.173 178.278 176.000 0.175 0.000 0.974 360 Q CA 0.959 56.854 55.803 0.154 0.000 0.840 360 Q CB -0.181 28.624 28.738 0.112 0.000 0.898 360 Q HN 0.242 nan 8.270 nan 0.000 0.430 361 N N 0.406 119.227 118.700 0.202 0.000 2.244 361 N HA -0.171 4.570 4.740 0.001 0.000 0.183 361 N C 1.616 177.262 175.510 0.227 0.000 1.016 361 N CA 0.801 53.978 53.050 0.211 0.000 0.866 361 N CB -0.058 38.577 38.487 0.247 0.000 0.980 361 N HN 0.180 nan 8.380 nan 0.000 0.430 362 F N 1.787 121.795 119.950 0.096 0.000 2.134 362 F HA -0.048 4.480 4.527 0.001 0.000 0.299 362 F C 2.185 177.980 175.800 -0.010 0.000 1.097 362 F CA 1.008 58.980 58.000 -0.046 0.000 1.264 362 F CB -0.339 38.580 39.000 -0.135 0.000 1.001 362 F HN -0.021 nan 8.300 nan 0.000 0.479 363 L N 0.014 121.343 121.223 0.176 0.000 2.265 363 L HA -0.219 4.121 4.340 0.001 0.000 0.215 363 L C 2.229 179.220 176.870 0.202 0.000 1.117 363 L CA 1.329 56.258 54.840 0.147 0.000 0.782 363 L CB -0.525 41.624 42.059 0.150 0.000 0.914 363 L HN 0.145 nan 8.230 nan 0.000 0.441 364 K N -0.141 120.315 120.400 0.093 0.000 2.186 364 K HA 0.020 4.341 4.320 0.001 0.000 0.202 364 K C 0.642 177.178 176.600 -0.106 0.000 1.052 364 K CA 0.767 57.082 56.287 0.047 0.000 0.965 364 K CB 0.089 32.614 32.500 0.042 0.000 0.746 364 K HN 0.435 nan 8.250 nan 0.000 0.457 365 N N 0.673 119.255 118.700 -0.196 0.000 2.538 365 N HA 0.041 4.782 4.740 0.001 0.000 0.291 365 N C 0.342 175.521 175.510 -0.552 0.000 1.323 365 N CA -0.188 52.622 53.050 -0.400 0.000 0.934 365 N CB 0.439 38.667 38.487 -0.431 0.000 1.255 365 N HN 0.244 nan 8.380 nan 0.000 0.509 366 Y N 0.357 120.367 120.300 -0.483 0.000 2.263 366 Y HA 0.140 4.691 4.550 0.002 0.000 0.292 366 Y C 1.862 177.588 175.900 -0.291 0.000 1.130 366 Y CA 0.602 58.360 58.100 -0.570 0.000 1.179 366 Y CB -0.221 38.010 38.460 -0.382 0.000 0.998 366 Y HN -0.168 nan 8.280 nan 0.000 0.532 367 K N 1.217 121.128 120.400 -0.815 0.000 2.089 367 K HA -0.204 4.117 4.320 0.001 0.000 0.210 367 K C 1.883 178.291 176.600 -0.319 0.000 1.048 367 K CA 2.092 58.088 56.287 -0.486 0.000 0.926 367 K CB -0.247 31.908 32.500 -0.574 0.000 0.714 367 K HN 0.453 nan 8.250 nan 0.000 0.448 368 K N 0.341 120.422 120.400 -0.532 0.000 2.525 368 K HA -0.067 4.254 4.320 0.001 0.000 0.192 368 K C 1.128 177.403 176.600 -0.541 0.000 1.029 368 K CA 1.194 57.149 56.287 -0.554 0.000 1.029 368 K CB -0.074 32.000 32.500 -0.709 0.000 0.814 368 K HN 0.235 nan 8.250 nan 0.000 0.503 369 F N 1.147 120.997 119.950 -0.166 0.000 2.720 369 F HA 0.340 4.868 4.527 0.001 0.000 0.301 369 F C 0.807 176.641 175.800 0.057 0.000 1.103 369 F CA -0.925 57.032 58.000 -0.072 0.000 1.291 369 F CB 0.223 39.092 39.000 -0.218 0.000 1.086 369 F HN -0.237 nan 8.300 nan 0.000 0.592 370 I N 4.822 125.517 120.570 0.208 0.000 2.828 370 I HA -0.063 4.108 4.170 0.001 0.000 0.292 370 I C -1.691 174.431 176.117 0.008 0.000 1.206 370 I CA -1.447 59.883 61.300 0.050 0.000 1.420 370 I CB -0.081 37.977 38.000 0.096 0.000 1.368 370 I HN -0.177 nan 8.210 nan 0.000 0.556 371 P HA -0.050 nan 4.420 nan 0.000 0.264 371 P C -0.342 177.064 177.300 0.176 0.000 1.183 371 P CA 0.156 63.300 63.100 0.073 0.000 0.763 371 P CB 0.422 32.159 31.700 0.061 0.000 0.807 372 E N 1.117 121.390 120.200 0.121 0.000 2.465 372 E HA 0.171 4.522 4.350 0.001 0.000 0.260 372 E C 1.279 177.887 176.600 0.013 0.000 0.980 372 E CA 1.163 57.605 56.400 0.070 0.000 0.927 372 E CB -0.134 29.593 29.700 0.044 0.000 0.934 372 E HN 0.817 nan 8.360 nan 0.000 0.459 373 G N 2.624 111.396 108.800 -0.048 0.000 2.238 373 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 373 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 373 G C -0.361 174.352 174.900 -0.311 0.000 0.996 373 G CA -0.202 44.769 45.100 -0.215 0.000 0.632 373 G HN 0.503 nan 8.290 nan 0.000 0.503 374 Y N 0.000 120.360 120.300 0.099 0.000 2.660 374 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 374 Y CA 0.000 58.191 58.100 0.151 0.000 1.940 374 Y CB 0.000 38.594 38.460 0.224 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758