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 2nob_1_A DATA FIRST_RESID 9 DATA SEQUENCE SEFGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS CNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT QVADCICLMA DATA SEQUENCE LDKPQAVPVD VAMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.543 174.600 -0.095 0.000 1.055 9 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 9 S CB 0.000 63.248 63.200 0.079 0.000 0.593 10 E N 0.010 120.026 120.200 -0.307 0.000 2.489 10 E HA 0.191 4.539 4.350 -0.005 0.000 0.193 10 E C -0.480 175.752 176.600 -0.612 0.000 1.057 10 E CA 0.518 56.618 56.400 -0.500 0.000 0.866 10 E CB -0.069 29.213 29.700 -0.696 0.000 0.916 10 E HN 0.420 nan 8.360 nan 0.000 0.500 11 F N 0.577 120.547 119.950 0.033 0.000 2.575 11 F HA 0.598 5.122 4.527 -0.004 0.000 0.330 11 F C 1.054 176.877 175.800 0.037 0.000 1.056 11 F CA -0.148 57.866 58.000 0.024 0.000 0.964 11 F CB 1.720 40.727 39.000 0.012 0.000 1.258 11 F HN 0.072 nan 8.300 nan 0.000 0.484 12 G N 0.249 109.180 108.800 0.218 0.000 2.828 12 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.463 12 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.463 12 G C -1.304 173.650 174.900 0.089 0.000 1.394 12 G CA -1.023 44.158 45.100 0.135 0.000 0.862 12 G HN 0.891 nan 8.290 nan 0.000 0.540 13 H N 0.844 119.988 119.070 0.122 0.000 2.764 13 H HA 0.453 5.007 4.556 -0.005 0.000 0.341 13 H C 1.464 176.935 175.328 0.239 0.000 1.072 13 H CA 0.425 56.576 56.048 0.173 0.000 1.444 13 H CB 0.490 30.345 29.762 0.154 0.000 1.458 13 H HN 0.584 nan 8.280 nan 0.000 0.572 14 R N 1.433 122.209 120.500 0.461 0.000 2.560 14 R HA 0.330 4.667 4.340 -0.005 0.000 0.270 14 R C 0.008 176.623 176.300 0.526 0.000 1.074 14 R CA -0.375 55.965 56.100 0.399 0.000 1.140 14 R CB 0.701 31.159 30.300 0.264 0.000 1.073 14 R HN 0.765 nan 8.270 nan 0.000 0.527 15 T N -2.122 112.688 114.554 0.428 0.000 2.916 15 T HA 0.256 4.604 4.350 -0.005 0.000 0.292 15 T C 1.078 175.893 174.700 0.192 0.000 1.055 15 T CA -1.010 61.176 62.100 0.143 0.000 1.009 15 T CB 1.288 69.995 68.868 -0.268 0.000 1.118 15 T HN 0.459 nan 8.240 nan 0.000 0.497 16 L N 0.921 121.994 121.223 -0.249 0.000 2.042 16 L HA -0.079 4.258 4.340 -0.005 0.000 0.210 16 L C 2.944 179.621 176.870 -0.321 0.000 1.076 16 L CA 2.162 56.476 54.840 -0.876 0.000 0.749 16 L CB -0.846 40.693 42.059 -0.868 0.000 0.893 16 L HN 1.005 nan 8.230 nan 0.000 0.432 17 A N -0.465 122.262 122.820 -0.154 0.000 1.873 17 A HA -0.220 4.097 4.320 -0.005 0.000 0.215 17 A C 2.466 180.046 177.584 -0.007 0.000 1.186 17 A CA 1.922 53.914 52.037 -0.076 0.000 0.616 17 A CB -0.719 18.245 19.000 -0.059 0.000 0.823 17 A HN 0.607 nan 8.150 nan 0.000 0.442 18 S N -0.227 115.493 115.700 0.034 0.000 2.356 18 S HA -0.093 4.375 4.470 -0.005 0.000 0.223 18 S C 1.191 175.852 174.600 0.103 0.000 1.032 18 S CA 1.635 59.876 58.200 0.068 0.000 1.005 18 S CB -1.046 62.203 63.200 0.082 0.000 0.867 18 S HN 0.907 nan 8.310 nan 0.000 0.449 19 T N -1.625 113.047 114.554 0.197 0.000 3.466 19 T HA 0.556 4.903 4.350 -0.005 0.000 0.297 19 T C -2.323 172.561 174.700 0.306 0.000 1.640 19 T CA -1.683 60.538 62.100 0.202 0.000 1.631 19 T CB 1.188 70.154 68.868 0.165 0.000 0.928 19 T HN -0.005 nan 8.240 nan 0.000 0.688 20 P HA -0.201 nan 4.420 nan 0.000 0.217 20 P C 1.812 179.246 177.300 0.223 0.000 1.162 20 P CA 1.827 65.028 63.100 0.168 0.000 0.901 20 P CB -0.080 31.663 31.700 0.071 0.000 0.793 21 A N -1.337 121.569 122.820 0.143 0.000 2.125 21 A HA -0.098 4.219 4.320 -0.005 0.000 0.219 21 A C 1.945 179.585 177.584 0.093 0.000 1.156 21 A CA 1.103 53.201 52.037 0.103 0.000 0.671 21 A CB -1.388 17.642 19.000 0.049 0.000 0.794 21 A HN 0.175 nan 8.150 nan 0.000 0.459 22 L N -2.351 118.937 121.223 0.108 0.000 2.592 22 L HA 0.094 4.432 4.340 -0.005 0.000 0.227 22 L C 0.057 176.843 176.870 -0.140 0.000 1.127 22 L CA -0.470 54.327 54.840 -0.071 0.000 0.884 22 L CB -0.094 41.840 42.059 -0.208 0.000 1.065 22 L HN 0.471 nan 8.230 nan 0.000 0.457 23 W N 0.296 121.612 121.300 0.026 0.000 2.570 23 W HA 0.636 5.293 4.660 -0.006 0.000 0.337 23 W C 0.035 176.613 176.519 0.099 0.000 1.067 23 W CA -0.452 56.944 57.345 0.085 0.000 1.229 23 W CB 1.245 30.787 29.460 0.136 0.000 1.355 23 W HN -0.233 nan 8.180 nan 0.000 0.555 24 A N 1.467 124.499 122.820 0.353 0.000 2.435 24 A HA 0.849 5.166 4.320 -0.005 0.000 0.304 24 A C -0.827 176.878 177.584 0.201 0.000 1.064 24 A CA -0.642 51.529 52.037 0.225 0.000 0.727 24 A CB 1.413 20.508 19.000 0.157 0.000 1.284 24 A HN 0.416 nan 8.150 nan 0.000 0.415 25 S N -0.006 115.739 115.700 0.075 0.000 2.681 25 S HA 0.774 5.241 4.470 -0.005 0.000 0.299 25 S C -0.605 173.965 174.600 -0.050 0.000 1.113 25 S CA -0.336 57.821 58.200 -0.071 0.000 1.013 25 S CB 0.946 64.015 63.200 -0.219 0.000 1.076 25 S HN 0.523 nan 8.310 nan 0.000 0.534 26 I N 2.444 122.954 120.570 -0.100 0.000 2.512 26 I HA 0.310 4.477 4.170 -0.005 0.000 0.287 26 I C -2.686 173.366 176.117 -0.108 0.000 1.069 26 I CA -2.456 58.800 61.300 -0.073 0.000 1.056 26 I CB 2.306 40.270 38.000 -0.059 0.000 1.229 26 I HN 0.314 nan 8.210 nan 0.000 0.429 27 P HA -0.033 nan 4.420 nan 0.000 0.261 27 P C -0.828 176.415 177.300 -0.095 0.000 1.183 27 P CA 0.112 63.160 63.100 -0.087 0.000 0.761 27 P CB 0.229 31.892 31.700 -0.062 0.000 0.785 28 C N 6.879 126.114 119.300 -0.109 0.000 3.080 28 C HA 0.317 4.775 4.460 -0.005 0.000 0.388 28 C C -2.810 172.112 174.990 -0.113 0.000 1.079 28 C CA -1.752 57.196 59.018 -0.117 0.000 1.289 28 C CB 0.660 28.308 27.740 -0.153 0.000 1.702 28 C HN 0.462 nan 8.230 nan 0.000 0.516 29 P HA 0.231 nan 4.420 nan 0.000 0.275 29 P C 0.423 177.661 177.300 -0.103 0.000 1.228 29 P CA 0.147 63.192 63.100 -0.092 0.000 0.786 29 P CB 0.832 32.480 31.700 -0.086 0.000 0.927 30 R N 1.079 121.524 120.500 -0.092 0.000 2.249 30 R HA -0.093 4.244 4.340 -0.005 0.000 0.230 30 R C 2.163 178.397 176.300 -0.110 0.000 1.121 30 R CA 1.807 57.850 56.100 -0.095 0.000 0.997 30 R CB -0.523 29.733 30.300 -0.074 0.000 0.867 30 R HN 0.617 nan 8.270 nan 0.000 0.465 31 S N 0.122 115.750 115.700 -0.119 0.000 2.481 31 S HA -0.018 4.449 4.470 -0.005 0.000 0.231 31 S C 1.470 175.952 174.600 -0.196 0.000 0.996 31 S CA 0.563 58.668 58.200 -0.160 0.000 0.942 31 S CB 0.220 63.333 63.200 -0.145 0.000 0.768 31 S HN 0.177 nan 8.310 nan 0.000 0.520 32 E N 0.253 120.364 120.200 -0.148 0.000 2.415 32 E HA 0.400 4.747 4.350 -0.005 0.000 0.197 32 E C -0.247 176.293 176.600 -0.101 0.000 1.007 32 E CA 0.103 56.428 56.400 -0.125 0.000 0.890 32 E CB 0.730 30.368 29.700 -0.103 0.000 0.891 32 E HN 0.524 nan 8.360 nan 0.000 0.496 33 L N 0.061 121.210 121.223 -0.123 0.000 2.666 33 L HA 0.348 4.685 4.340 -0.005 0.000 0.259 33 L C -1.905 174.878 176.870 -0.144 0.000 0.919 33 L CA -0.282 54.476 54.840 -0.137 0.000 0.927 33 L CB 1.628 43.550 42.059 -0.229 0.000 1.423 33 L HN -0.331 nan 8.230 nan 0.000 0.426 34 R N 5.386 125.814 120.500 -0.120 0.000 2.412 34 R HA 0.445 4.783 4.340 -0.005 0.000 0.304 34 R C 0.641 176.838 176.300 -0.172 0.000 1.066 34 R CA -0.535 55.501 56.100 -0.107 0.000 0.923 34 R CB 1.386 31.661 30.300 -0.041 0.000 1.156 34 R HN 0.891 nan 8.270 nan 0.000 0.513 35 L N 1.390 122.464 121.223 -0.249 0.000 2.042 35 L HA -0.265 4.073 4.340 -0.005 0.000 0.210 35 L C 1.865 178.379 176.870 -0.593 0.000 1.076 35 L CA 1.755 56.318 54.840 -0.462 0.000 0.749 35 L CB -0.222 41.516 42.059 -0.534 0.000 0.893 35 L HN 0.559 nan 8.230 nan 0.000 0.432 36 D N 0.175 120.407 120.400 -0.279 0.000 2.309 36 D HA -0.189 4.448 4.640 -0.005 0.000 0.212 36 D C 1.849 178.104 176.300 -0.076 0.000 0.968 36 D CA 1.130 55.079 54.000 -0.086 0.000 0.882 36 D CB -0.198 40.742 40.800 0.234 0.000 0.918 36 D HN 0.395 nan 8.370 nan 0.000 0.503 37 L N -0.208 120.964 121.223 -0.084 0.000 2.616 37 L HA 0.141 4.478 4.340 -0.005 0.000 0.229 37 L C 1.889 178.719 176.870 -0.067 0.000 1.110 37 L CA -0.085 54.749 54.840 -0.011 0.000 0.884 37 L CB 0.698 42.803 42.059 0.076 0.000 1.115 37 L HN -0.083 nan 8.230 nan 0.000 0.481 38 V N -0.663 119.151 119.914 -0.167 0.000 2.721 38 V HA -0.015 4.102 4.120 -0.005 0.000 0.236 38 V C 2.104 178.052 176.094 -0.242 0.000 1.116 38 V CA 0.403 62.598 62.300 -0.175 0.000 1.148 38 V CB 0.187 31.920 31.823 -0.151 0.000 0.886 38 V HN 0.189 nan 8.190 nan 0.000 0.490 39 L N 1.407 122.386 121.223 -0.406 0.000 2.079 39 L HA -0.051 4.286 4.340 -0.005 0.000 0.210 39 L C -0.480 176.298 176.870 -0.152 0.000 1.081 39 L CA 1.577 56.177 54.840 -0.399 0.000 0.752 39 L CB -1.332 40.298 42.059 -0.716 0.000 0.896 39 L HN 0.434 nan 8.230 nan 0.000 0.433 40 P HA 0.133 nan 4.420 nan 0.000 0.269 40 P C 0.378 177.705 177.300 0.045 0.000 1.478 40 P CA 0.267 63.416 63.100 0.082 0.000 1.045 40 P CB 0.690 32.542 31.700 0.254 0.000 1.512 41 S N 0.006 115.694 115.700 -0.019 0.000 2.660 41 S HA 0.387 4.854 4.470 -0.005 0.000 0.227 41 S C 1.475 176.132 174.600 0.094 0.000 0.948 41 S CA 0.376 58.600 58.200 0.041 0.000 0.948 41 S CB -0.485 62.736 63.200 0.036 0.000 0.779 41 S HN 0.391 nan 8.310 nan 0.000 0.487 42 G N 1.392 110.136 108.800 -0.094 0.000 2.132 42 G HA2 -0.255 3.703 3.960 -0.005 0.000 0.228 42 G HA3 -0.255 3.703 3.960 -0.005 0.000 0.228 42 G C 0.491 175.251 174.900 -0.234 0.000 1.000 42 G CA 0.313 45.294 45.100 -0.198 0.000 0.693 42 G HN 0.496 nan 8.290 nan 0.000 0.515 43 Q N -0.656 118.976 119.800 -0.279 0.000 2.252 43 Q HA 0.328 4.665 4.340 -0.005 0.000 0.195 43 Q C 1.426 177.323 176.000 -0.172 0.000 0.974 43 Q CA 0.987 56.729 55.803 -0.101 0.000 0.846 43 Q CB 0.358 28.997 28.738 -0.164 0.000 0.943 43 Q HN 0.494 nan 8.270 nan 0.000 0.516 44 S N -0.980 114.569 115.700 -0.251 0.000 2.537 44 S HA 0.398 4.865 4.470 -0.005 0.000 0.301 44 S C -0.611 173.831 174.600 -0.264 0.000 1.092 44 S CA -0.675 57.477 58.200 -0.080 0.000 1.048 44 S CB 0.574 63.935 63.200 0.270 0.000 1.053 44 S HN 0.209 nan 8.310 nan 0.000 0.501 45 F N 2.181 122.214 119.950 0.138 0.000 2.668 45 F HA 0.452 4.976 4.527 -0.004 0.000 0.301 45 F C 1.740 177.640 175.800 0.167 0.000 1.106 45 F CA -0.462 57.618 58.000 0.133 0.000 1.289 45 F CB 0.467 39.488 39.000 0.035 0.000 1.006 45 F HN 0.416 nan 8.300 nan 0.000 0.535 46 R N -0.771 119.905 120.500 0.294 0.000 2.507 46 R HA 0.127 4.464 4.340 -0.005 0.000 0.298 46 R C -1.175 175.081 176.300 -0.072 0.000 0.999 46 R CA 0.022 56.187 56.100 0.109 0.000 1.082 46 R CB 0.000 30.309 30.300 0.015 0.000 1.246 46 R HN 0.180 nan 8.270 nan 0.000 0.553 47 W N 0.857 122.330 121.300 0.288 0.000 2.632 47 W HA 0.480 5.137 4.660 -0.005 0.000 0.328 47 W C 0.280 177.066 176.519 0.444 0.000 1.044 47 W CA -0.622 56.950 57.345 0.377 0.000 1.225 47 W CB 1.338 31.017 29.460 0.365 0.000 1.396 47 W HN -0.337 nan 8.180 nan 0.000 0.499 48 R N 1.238 122.123 120.500 0.643 0.000 2.621 48 R HA 0.173 4.511 4.340 -0.005 0.000 0.284 48 R C -0.787 175.634 176.300 0.203 0.000 0.998 48 R CA -1.135 55.206 56.100 0.402 0.000 0.895 48 R CB 2.451 32.880 30.300 0.214 0.000 1.195 48 R HN 0.536 nan 8.270 nan 0.000 0.450 49 E N 3.022 123.066 120.200 -0.261 0.000 1.852 49 E HA -0.022 4.325 4.350 -0.005 0.000 0.276 49 E C 0.393 176.808 176.600 -0.308 0.000 1.163 49 E CA -0.128 55.844 56.400 -0.714 0.000 1.117 49 E CB 0.548 29.463 29.700 -1.308 0.000 1.124 49 E HN 0.383 nan 8.360 nan 0.000 0.458 50 Q N 0.618 120.309 119.800 -0.182 0.000 2.226 50 Q HA -0.070 4.268 4.340 -0.005 0.000 0.204 50 Q C 0.615 176.514 176.000 -0.168 0.000 0.975 50 Q CA 0.755 56.421 55.803 -0.228 0.000 0.866 50 Q CB 0.235 28.655 28.738 -0.530 0.000 0.915 50 Q HN 0.298 nan 8.270 nan 0.000 0.440 51 S N 0.485 116.112 115.700 -0.121 0.000 2.536 51 S HA 0.409 4.876 4.470 -0.005 0.000 0.287 51 S C -2.727 171.833 174.600 -0.067 0.000 1.101 51 S CA -1.885 56.261 58.200 -0.090 0.000 0.950 51 S CB 1.882 65.009 63.200 -0.121 0.000 1.056 51 S HN -0.173 nan 8.310 nan 0.000 0.481 52 P HA 0.111 nan 4.420 nan 0.000 0.260 52 P C 0.526 177.885 177.300 0.098 0.000 1.172 52 P CA 1.491 64.579 63.100 -0.020 0.000 0.760 52 P CB 0.412 32.111 31.700 -0.001 0.000 0.773 53 A N 2.395 125.216 122.820 0.003 0.000 3.413 53 A HA -0.238 4.079 4.320 -0.005 0.000 0.268 53 A C -0.098 177.501 177.584 0.025 0.000 1.128 53 A CA 1.227 53.309 52.037 0.074 0.000 1.062 53 A CB -2.968 16.079 19.000 0.079 0.000 1.121 53 A HN 0.756 nan 8.150 nan 0.000 0.895 54 H N -1.928 117.074 119.070 -0.113 0.000 2.539 54 H HA 0.553 5.107 4.556 -0.004 0.000 0.332 54 H C -0.657 174.651 175.328 -0.034 0.000 1.031 54 H CA -0.143 55.958 56.048 0.089 0.000 1.206 54 H CB 0.547 30.409 29.762 0.166 0.000 1.446 54 H HN 0.455 nan 8.280 nan 0.000 0.496 55 W N 2.209 123.743 121.300 0.391 0.000 2.475 55 W HA 0.600 5.257 4.660 -0.004 0.000 0.317 55 W C -0.345 176.557 176.519 0.638 0.000 1.046 55 W CA -0.517 57.100 57.345 0.453 0.000 1.215 55 W CB 1.455 31.139 29.460 0.373 0.000 1.335 55 W HN 0.380 nan 8.180 nan 0.000 0.471 56 S N 1.692 117.848 115.700 0.760 0.000 2.503 56 S HA 0.936 5.403 4.470 -0.005 0.000 0.301 56 S C -0.011 174.807 174.600 0.363 0.000 1.087 56 S CA -0.697 57.865 58.200 0.604 0.000 1.042 56 S CB 1.807 65.299 63.200 0.487 0.000 1.043 56 S HN 0.732 nan 8.310 nan 0.000 0.489 57 G N 0.395 109.094 108.800 -0.169 0.000 2.441 57 G HA2 0.474 4.431 3.960 -0.005 0.000 0.294 57 G HA3 0.474 4.431 3.960 -0.005 0.000 0.294 57 G C -1.850 172.631 174.900 -0.699 0.000 1.393 57 G CA -0.544 44.096 45.100 -0.767 0.000 0.796 57 G HN 0.614 nan 8.290 nan 0.000 0.494 58 V N 0.701 120.297 119.914 -0.531 0.000 2.432 58 V HA 0.640 4.757 4.120 -0.005 0.000 0.275 58 V C -0.004 175.970 176.094 -0.200 0.000 1.043 58 V CA -0.434 61.743 62.300 -0.204 0.000 0.925 58 V CB 1.100 32.901 31.823 -0.037 0.000 0.985 58 V HN 0.662 nan 8.190 nan 0.000 0.466 59 L N 4.990 126.228 121.223 0.025 0.000 2.441 59 L HA 0.724 5.061 4.340 -0.005 0.000 0.270 59 L C 0.472 177.380 176.870 0.064 0.000 0.973 59 L CA -0.454 54.311 54.840 -0.125 0.000 0.842 59 L CB 1.424 43.291 42.059 -0.320 0.000 1.239 59 L HN 0.925 nan 8.230 nan 0.000 0.406 60 A N 3.613 126.431 122.820 -0.004 0.000 2.610 60 A HA -0.197 4.120 4.320 -0.005 0.000 0.299 60 A C 0.672 178.339 177.584 0.138 0.000 1.487 60 A CA 1.044 53.132 52.037 0.086 0.000 0.743 60 A CB -1.674 17.392 19.000 0.111 0.000 1.070 60 A HN 1.050 nan 8.150 nan 0.000 0.439 61 D N -2.165 118.300 120.400 0.108 0.000 3.079 61 D HA -0.188 4.449 4.640 -0.005 0.000 0.214 61 D C 0.249 176.598 176.300 0.082 0.000 1.145 61 D CA 2.166 56.223 54.000 0.096 0.000 0.958 61 D CB -1.042 39.809 40.800 0.085 0.000 1.117 61 D HN 1.028 nan 8.370 nan 0.000 0.416 62 Q N -0.772 119.102 119.800 0.123 0.000 2.456 62 Q HA 0.619 4.956 4.340 -0.005 0.000 0.283 62 Q C -0.440 175.591 176.000 0.052 0.000 1.084 62 Q CA -0.927 54.898 55.803 0.036 0.000 0.801 62 Q CB 2.823 31.533 28.738 -0.048 0.000 1.434 62 Q HN -0.080 nan 8.270 nan 0.000 0.419 63 V N 1.012 120.861 119.914 -0.108 0.000 2.607 63 V HA 0.365 4.482 4.120 -0.005 0.000 0.289 63 V C -0.992 175.105 176.094 0.005 0.000 1.053 63 V CA -0.096 62.103 62.300 -0.168 0.000 0.996 63 V CB 0.294 31.796 31.823 -0.534 0.000 0.995 63 V HN 0.613 nan 8.190 nan 0.000 0.476 64 W N 1.327 122.656 121.300 0.048 0.000 3.031 64 W HA 0.664 5.321 4.660 -0.005 0.000 0.337 64 W C -0.274 176.471 176.519 0.376 0.000 1.187 64 W CA -0.489 56.990 57.345 0.223 0.000 1.166 64 W CB 2.008 31.626 29.460 0.263 0.000 1.437 64 W HN 0.347 nan 8.180 nan 0.000 0.551 65 T N 2.988 117.923 114.554 0.634 0.000 2.861 65 T HA 0.760 5.107 4.350 -0.005 0.000 0.287 65 T C -0.887 174.220 174.700 0.679 0.000 1.003 65 T CA -0.635 61.861 62.100 0.660 0.000 0.977 65 T CB 0.756 69.994 68.868 0.618 0.000 0.996 65 T HN 0.159 nan 8.240 nan 0.000 0.448 66 L N 1.828 123.489 121.223 0.729 0.000 2.388 66 L HA 0.875 5.212 4.340 -0.005 0.000 0.264 66 L C -0.092 177.062 176.870 0.473 0.000 0.998 66 L CA -0.809 54.386 54.840 0.591 0.000 0.817 66 L CB 2.505 44.778 42.059 0.357 0.000 1.338 66 L HN 0.588 nan 8.230 nan 0.000 0.414 67 T N 1.116 115.843 114.554 0.287 0.000 2.885 67 T HA 0.448 4.795 4.350 -0.005 0.000 0.322 67 T C -1.968 172.752 174.700 0.033 0.000 1.387 67 T CA -0.561 61.535 62.100 -0.007 0.000 1.041 67 T CB 1.940 70.442 68.868 -0.610 0.000 1.287 67 T HN 0.743 nan 8.240 nan 0.000 0.491 68 Q N 1.137 120.937 119.800 -0.001 0.000 2.423 68 Q HA 0.806 5.143 4.340 -0.005 0.000 0.278 68 Q C -0.816 175.204 176.000 0.034 0.000 1.097 68 Q CA -0.980 54.857 55.803 0.057 0.000 0.809 68 Q CB 2.124 30.847 28.738 -0.025 0.000 1.391 68 Q HN 0.702 nan 8.270 nan 0.000 0.428 69 T N -1.978 112.634 114.554 0.097 0.000 2.807 69 T HA 0.417 4.764 4.350 -0.005 0.000 0.277 69 T C -0.125 174.586 174.700 0.018 0.000 1.006 69 T CA -0.911 61.220 62.100 0.051 0.000 1.006 69 T CB 1.362 70.300 68.868 0.117 0.000 1.274 69 T HN 0.506 nan 8.240 nan 0.000 0.569 70 E N 1.413 121.613 120.200 0.001 0.000 2.384 70 E HA 0.125 4.472 4.350 -0.005 0.000 0.266 70 E C 0.379 176.963 176.600 -0.027 0.000 1.012 70 E CA 0.382 56.769 56.400 -0.022 0.000 0.901 70 E CB 0.384 30.070 29.700 -0.024 0.000 0.967 70 E HN 0.771 nan 8.360 nan 0.000 0.435 71 E N 0.884 121.054 120.200 -0.050 0.000 4.005 71 E HA -0.218 4.129 4.350 -0.005 0.000 0.349 71 E C -0.275 176.274 176.600 -0.085 0.000 0.635 71 E CA 1.138 57.501 56.400 -0.062 0.000 1.238 71 E CB -0.647 29.025 29.700 -0.048 0.000 1.698 71 E HN 0.484 nan 8.360 nan 0.000 0.418 72 Q N 0.020 119.767 119.800 -0.089 0.000 2.323 72 Q HA 0.492 4.829 4.340 -0.005 0.000 0.271 72 Q C -0.383 175.489 176.000 -0.213 0.000 1.048 72 Q CA -0.518 55.168 55.803 -0.195 0.000 0.792 72 Q CB 2.296 30.859 28.738 -0.291 0.000 1.280 72 Q HN 0.140 nan 8.270 nan 0.000 0.441 73 L N 4.370 125.441 121.223 -0.253 0.000 2.277 73 L HA 0.406 4.744 4.340 -0.005 0.000 0.284 73 L C -1.071 175.708 176.870 -0.152 0.000 1.028 73 L CA -0.446 54.294 54.840 -0.167 0.000 0.835 73 L CB 0.197 42.132 42.059 -0.205 0.000 1.215 73 L HN 0.657 nan 8.230 nan 0.000 0.425 74 H N 3.291 122.400 119.070 0.064 0.000 2.580 74 H HA 0.421 4.975 4.556 -0.004 0.000 0.322 74 H C -0.211 175.420 175.328 0.505 0.000 1.082 74 H CA 0.058 56.247 56.048 0.235 0.000 1.383 74 H CB 0.993 30.803 29.762 0.081 0.000 1.450 74 H HN 0.586 nan 8.280 nan 0.000 0.505 75 C N 2.159 121.843 119.300 0.640 0.000 2.563 75 C HA 0.716 5.173 4.460 -0.005 0.000 0.314 75 C C 0.233 175.383 174.990 0.267 0.000 1.199 75 C CA -0.745 58.596 59.018 0.539 0.000 1.564 75 C CB 1.611 29.610 27.740 0.431 0.000 2.173 75 C HN 0.844 nan 8.230 nan 0.000 0.485 76 T N 0.963 115.452 114.554 -0.107 0.000 2.933 76 T HA 0.668 5.015 4.350 -0.005 0.000 0.305 76 T C -1.559 172.770 174.700 -0.618 0.000 1.092 76 T CA -0.261 61.429 62.100 -0.683 0.000 1.008 76 T CB 1.520 69.349 68.868 -1.732 0.000 1.102 76 T HN 0.779 nan 8.240 nan 0.000 0.469 77 V N 5.416 124.787 119.914 -0.906 0.000 2.769 77 V HA 0.736 4.853 4.120 -0.005 0.000 0.312 77 V C -1.846 173.712 176.094 -0.894 0.000 1.061 77 V CA -0.707 60.908 62.300 -1.142 0.000 0.931 77 V CB 1.731 32.535 31.823 -1.699 0.000 1.010 77 V HN 0.934 nan 8.190 nan 0.000 0.433 78 Y N 5.851 125.830 120.300 -0.536 0.000 2.402 78 Y HA 0.649 5.197 4.550 -0.004 0.000 0.332 78 Y C 0.599 176.309 175.900 -0.317 0.000 0.960 78 Y CA -0.577 57.308 58.100 -0.358 0.000 1.228 78 Y CB 0.979 39.259 38.460 -0.300 0.000 1.120 78 Y HN 0.525 nan 8.280 nan 0.000 0.491 84 Q N 1.783 121.551 119.800 -0.054 0.000 2.314 84 Q HA 0.753 5.090 4.340 -0.005 0.000 0.258 84 Q C 0.149 176.099 176.000 -0.084 0.000 0.954 84 Q CA 0.412 56.179 55.803 -0.061 0.000 0.890 84 Q CB 1.088 29.796 28.738 -0.050 0.000 1.210 84 Q HN 0.833 nan 8.270 nan 0.000 0.410 85 A N 3.709 126.471 122.820 -0.098 0.000 2.520 85 A HA 0.515 4.832 4.320 -0.005 0.000 0.245 85 A C 0.218 177.725 177.584 -0.129 0.000 1.072 85 A CA 0.564 52.520 52.037 -0.134 0.000 0.761 85 A CB -0.204 18.710 19.000 -0.143 0.000 1.004 85 A HN 1.376 nan 8.150 nan 0.000 0.499 86 S N 0.502 116.107 115.700 -0.158 0.000 2.565 86 S HA 0.826 5.293 4.470 -0.005 0.000 0.269 86 S C 0.019 174.521 174.600 -0.163 0.000 1.153 86 S CA -0.188 57.935 58.200 -0.128 0.000 0.835 86 S CB 0.926 64.072 63.200 -0.091 0.000 1.122 86 S HN 1.843 nan 8.310 nan 0.000 0.462 87 R N 0.396 120.831 120.500 -0.109 0.000 2.756 87 R HA 0.608 4.946 4.340 -0.005 0.000 0.264 87 R C -2.830 173.413 176.300 -0.096 0.000 1.026 87 R CA -0.719 55.324 56.100 -0.095 0.000 1.121 87 R CB -1.884 28.412 30.300 -0.006 0.000 0.999 87 R HN 0.712 nan 8.270 nan 0.000 0.449 88 P HA 0.135 nan 4.420 nan 0.000 0.269 88 P C -0.019 177.308 177.300 0.045 0.000 1.209 88 P CA 0.069 63.153 63.100 -0.027 0.000 0.776 88 P CB 0.921 32.710 31.700 0.149 0.000 0.876 89 T N -0.498 114.089 114.554 0.055 0.000 2.881 89 T HA 0.325 4.672 4.350 -0.005 0.000 0.278 89 T C -1.943 172.814 174.700 0.094 0.000 0.982 89 T CA -1.978 60.157 62.100 0.059 0.000 0.989 89 T CB 0.467 69.358 68.868 0.039 0.000 1.058 89 T HN 0.107 nan 8.240 nan 0.000 0.529 90 P HA -0.072 nan 4.420 nan 0.000 0.216 90 P C 0.873 178.222 177.300 0.081 0.000 1.150 90 P CA 1.015 64.157 63.100 0.070 0.000 0.843 90 P CB 0.012 31.740 31.700 0.048 0.000 0.787 91 D N -0.636 119.812 120.400 0.079 0.000 2.084 91 D HA -0.143 4.494 4.640 -0.005 0.000 0.196 91 D C 1.914 178.290 176.300 0.126 0.000 0.985 91 D CA 1.129 55.180 54.000 0.085 0.000 0.826 91 D CB -0.607 40.236 40.800 0.071 0.000 0.978 91 D HN 0.307 nan 8.370 nan 0.000 0.456 92 E N 0.005 120.309 120.200 0.173 0.000 2.085 92 E HA -0.164 4.183 4.350 -0.005 0.000 0.194 92 E C 2.019 178.815 176.600 0.326 0.000 0.994 92 E CA 0.406 56.996 56.400 0.316 0.000 0.801 92 E CB -0.063 29.854 29.700 0.362 0.000 0.743 92 E HN 0.105 nan 8.360 nan 0.000 0.453 93 L N 1.310 122.684 121.223 0.252 0.000 2.083 93 L HA -0.188 4.149 4.340 -0.005 0.000 0.209 93 L C 2.323 179.231 176.870 0.063 0.000 1.083 93 L CA 1.695 56.624 54.840 0.148 0.000 0.752 93 L CB -0.585 41.553 42.059 0.132 0.000 0.899 93 L HN 0.058 nan 8.230 nan 0.000 0.433 94 E N -0.433 119.814 120.200 0.077 0.000 2.153 94 E HA -0.177 4.170 4.350 -0.005 0.000 0.194 94 E C 2.159 178.790 176.600 0.052 0.000 0.988 94 E CA 1.305 57.740 56.400 0.058 0.000 0.811 94 E CB -0.151 29.585 29.700 0.060 0.000 0.746 94 E HN 0.416 nan 8.360 nan 0.000 0.466 95 A N -0.059 122.793 122.820 0.053 0.000 1.902 95 A HA -0.131 4.186 4.320 -0.005 0.000 0.217 95 A C 2.466 180.033 177.584 -0.027 0.000 1.181 95 A CA 1.605 53.660 52.037 0.031 0.000 0.623 95 A CB -0.709 18.330 19.000 0.066 0.000 0.818 95 A HN 0.197 nan 8.150 nan 0.000 0.443 96 V N -0.014 119.825 119.914 -0.126 0.000 2.295 96 V HA -0.276 3.842 4.120 -0.005 0.000 0.246 96 V C 2.606 178.791 176.094 0.152 0.000 1.049 96 V CA 2.215 64.458 62.300 -0.095 0.000 1.024 96 V CB -0.859 30.822 31.823 -0.237 0.000 0.648 96 V HN 0.521 nan 8.190 nan 0.000 0.447 97 R N 0.031 120.587 120.500 0.093 0.000 2.103 97 R HA -0.210 4.127 4.340 -0.005 0.000 0.242 97 R C 2.518 178.896 176.300 0.130 0.000 1.142 97 R CA 1.722 57.890 56.100 0.113 0.000 0.960 97 R CB -0.404 29.933 30.300 0.061 0.000 0.858 97 R HN 0.401 nan 8.270 nan 0.000 0.439 98 K N 0.156 120.616 120.400 0.101 0.000 2.057 98 K HA -0.200 4.117 4.320 -0.005 0.000 0.206 98 K C 2.014 178.668 176.600 0.089 0.000 1.050 98 K CA 1.361 57.702 56.287 0.091 0.000 0.935 98 K CB -0.279 32.268 32.500 0.078 0.000 0.715 98 K HN 0.144 nan 8.250 nan 0.000 0.439 99 Y N 0.412 120.665 120.300 -0.079 0.000 2.207 99 Y HA -0.188 4.359 4.550 -0.006 0.000 0.287 99 Y C 1.395 177.080 175.900 -0.358 0.000 1.156 99 Y CA 1.710 59.668 58.100 -0.237 0.000 1.182 99 Y CB -0.317 37.930 38.460 -0.354 0.000 0.979 99 Y HN -0.002 nan 8.280 nan 0.000 0.521 100 F N 0.813 120.723 119.950 -0.066 0.000 2.732 100 F HA 0.113 4.637 4.527 -0.006 0.000 0.303 100 F C 0.658 176.424 175.800 -0.056 0.000 1.110 100 F CA 0.137 58.047 58.000 -0.151 0.000 1.355 100 F CB -0.451 38.483 39.000 -0.110 0.000 1.081 100 F HN -0.022 nan 8.300 nan 0.000 0.565 101 Q N 0.623 120.489 119.800 0.111 0.000 2.416 101 Q HA -0.252 4.085 4.340 -0.005 0.000 0.319 101 Q C 1.056 177.165 176.000 0.181 0.000 1.318 101 Q CA 0.185 56.087 55.803 0.164 0.000 0.915 101 Q CB -1.882 27.018 28.738 0.271 0.000 1.184 101 Q HN 0.591 nan 8.270 nan 0.000 0.444 102 L N -0.480 120.825 121.223 0.136 0.000 2.549 102 L HA -0.156 4.181 4.340 -0.005 0.000 0.230 102 L C 1.580 178.476 176.870 0.044 0.000 1.162 102 L CA 0.695 55.586 54.840 0.085 0.000 0.834 102 L CB -0.197 41.893 42.059 0.051 0.000 0.947 102 L HN 0.262 nan 8.230 nan 0.000 0.452 103 D N -0.399 120.030 120.400 0.048 0.000 2.234 103 D HA -0.023 4.614 4.640 -0.005 0.000 0.205 103 D C 0.788 177.075 176.300 -0.022 0.000 0.962 103 D CA 0.511 54.516 54.000 0.009 0.000 0.855 103 D CB 0.220 41.028 40.800 0.014 0.000 0.951 103 D HN 0.002 nan 8.370 nan 0.000 0.500 104 V N 1.881 121.797 119.914 0.003 0.000 2.439 104 V HA 0.044 4.161 4.120 -0.005 0.000 0.271 104 V C 0.445 176.484 176.094 -0.093 0.000 1.040 104 V CA 0.114 62.357 62.300 -0.095 0.000 1.002 104 V CB 0.897 32.658 31.823 -0.103 0.000 1.000 104 V HN -0.010 nan 8.190 nan 0.000 0.477 105 T N 7.265 121.717 114.554 -0.169 0.000 2.743 105 T HA 0.113 4.460 4.350 -0.005 0.000 0.290 105 T C 1.013 175.608 174.700 -0.175 0.000 0.908 105 T CA -0.241 61.769 62.100 -0.151 0.000 1.092 105 T CB 0.750 69.519 68.868 -0.165 0.000 0.882 105 T HN 0.483 nan 8.240 nan 0.000 0.531 106 L N 4.128 125.294 121.223 -0.095 0.000 2.131 106 L HA 0.008 4.346 4.340 -0.005 0.000 0.210 106 L C 2.449 179.237 176.870 -0.136 0.000 1.092 106 L CA 1.703 56.506 54.840 -0.062 0.000 0.759 106 L CB -0.910 41.143 42.059 -0.011 0.000 0.903 106 L HN 0.728 nan 8.230 nan 0.000 0.435 107 A N -1.526 121.194 122.820 -0.166 0.000 1.972 107 A HA -0.204 4.113 4.320 -0.005 0.000 0.219 107 A C 2.149 179.680 177.584 -0.089 0.000 1.169 107 A CA 1.427 53.382 52.037 -0.137 0.000 0.635 107 A CB -0.392 18.530 19.000 -0.130 0.000 0.810 107 A HN 0.546 nan 8.150 nan 0.000 0.446 108 Q N -0.347 119.356 119.800 -0.161 0.000 2.083 108 Q HA -0.019 4.318 4.340 -0.005 0.000 0.198 108 Q C 2.192 178.030 176.000 -0.270 0.000 0.969 108 Q CA 1.085 56.776 55.803 -0.186 0.000 0.838 108 Q CB -0.369 28.222 28.738 -0.244 0.000 0.900 108 Q HN 0.727 nan 8.270 nan 0.000 0.436 109 L N -0.816 120.128 121.223 -0.466 0.000 2.027 109 L HA -0.181 4.156 4.340 -0.005 0.000 0.206 109 L C 2.338 178.609 176.870 -0.999 0.000 1.074 109 L CA 1.077 55.320 54.840 -0.995 0.000 0.745 109 L CB -0.615 40.667 42.059 -1.294 0.000 0.898 109 L HN 0.141 nan 8.230 nan 0.000 0.433 110 Y N -0.254 119.733 120.300 -0.522 0.000 2.128 110 Y HA -0.322 4.225 4.550 -0.005 0.000 0.284 110 Y C 2.846 178.737 175.900 -0.016 0.000 1.154 110 Y CA 1.890 59.974 58.100 -0.027 0.000 1.149 110 Y CB -0.774 37.789 38.460 0.172 0.000 0.976 110 Y HN 0.252 nan 8.280 nan 0.000 0.505 111 H N -1.294 117.801 119.070 0.043 0.000 2.265 111 H HA -0.250 4.303 4.556 -0.004 0.000 0.295 111 H C 2.339 177.650 175.328 -0.028 0.000 1.084 111 H CA 2.535 58.594 56.048 0.018 0.000 1.261 111 H CB -0.580 29.167 29.762 -0.025 0.000 1.360 111 H HN 0.408 nan 8.280 nan 0.000 0.487 112 H N -0.506 118.408 119.070 -0.260 0.000 2.290 112 H HA -0.187 4.367 4.556 -0.004 0.000 0.298 112 H C 1.866 177.074 175.328 -0.201 0.000 1.087 112 H CA 2.316 58.188 56.048 -0.294 0.000 1.291 112 H CB -0.572 28.992 29.762 -0.331 0.000 1.369 112 H HN 0.450 nan 8.280 nan 0.000 0.492 113 W N 0.531 121.554 121.300 -0.462 0.000 2.358 113 W HA 0.018 4.676 4.660 -0.003 0.000 0.303 113 W C 2.786 179.050 176.519 -0.426 0.000 1.208 113 W CA 1.267 58.197 57.345 -0.692 0.000 1.274 113 W CB -1.319 27.273 29.460 -1.447 0.000 1.138 113 W HN 0.454 nan 8.180 nan 0.000 0.515 114 G N 0.044 108.844 108.800 -0.001 0.000 2.471 114 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.219 114 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.219 114 G C 1.650 176.552 174.900 0.002 0.000 1.125 114 G CA 1.500 46.686 45.100 0.144 0.000 0.775 114 G HN 0.321 nan 8.290 nan 0.000 0.548 115 S N 0.242 115.844 115.700 -0.163 0.000 2.446 115 S HA -0.029 4.439 4.470 -0.005 0.000 0.225 115 S C 2.141 176.688 174.600 -0.088 0.000 1.016 115 S CA 1.273 59.376 58.200 -0.162 0.000 0.943 115 S CB -0.076 62.956 63.200 -0.280 0.000 0.786 115 S HN 0.625 nan 8.310 nan 0.000 0.508 116 V N -1.750 118.098 119.914 -0.111 0.000 3.660 116 V HA 0.400 4.518 4.120 -0.005 0.000 0.276 116 V C -0.011 176.124 176.094 0.067 0.000 1.317 116 V CA 0.403 62.676 62.300 -0.045 0.000 1.097 116 V CB -0.201 31.553 31.823 -0.115 0.000 0.863 116 V HN 0.362 nan 8.190 nan 0.000 0.438 117 D N 0.014 120.502 120.400 0.147 0.000 2.336 117 D HA 0.286 4.924 4.640 -0.005 0.000 0.248 117 D C 0.983 177.460 176.300 0.294 0.000 1.326 117 D CA 0.481 54.657 54.000 0.295 0.000 0.973 117 D CB 1.794 42.911 40.800 0.528 0.000 1.255 117 D HN -0.001 nan 8.370 nan 0.000 0.558 118 S N 2.438 118.265 115.700 0.211 0.000 2.387 118 S HA -0.254 4.213 4.470 -0.005 0.000 0.230 118 S C 1.662 176.363 174.600 0.170 0.000 1.035 118 S CA 1.390 59.686 58.200 0.160 0.000 1.014 118 S CB -0.339 62.929 63.200 0.114 0.000 0.836 118 S HN 0.684 nan 8.310 nan 0.000 0.466 119 H N -0.827 118.313 119.070 0.117 0.000 2.357 119 H HA -0.102 4.452 4.556 -0.005 0.000 0.301 119 H C 2.054 177.452 175.328 0.116 0.000 1.082 119 H CA 1.687 57.758 56.048 0.039 0.000 1.342 119 H CB -0.586 29.083 29.762 -0.156 0.000 1.389 119 H HN 0.580 nan 8.280 nan 0.000 0.511 120 F N 1.863 121.860 119.950 0.079 0.000 2.126 120 F HA -0.263 4.261 4.527 -0.005 0.000 0.299 120 F C 2.981 178.732 175.800 -0.081 0.000 1.096 120 F CA 2.121 60.111 58.000 -0.016 0.000 1.255 120 F CB -0.306 38.755 39.000 0.102 0.000 0.997 120 F HN 0.241 nan 8.300 nan 0.000 0.479 121 Q N 0.508 120.445 119.800 0.229 0.000 2.112 121 Q HA -0.261 4.076 4.340 -0.005 0.000 0.206 121 Q C 2.052 178.051 176.000 -0.003 0.000 0.987 121 Q CA 2.391 58.284 55.803 0.150 0.000 0.858 121 Q CB -0.286 28.533 28.738 0.135 0.000 0.905 121 Q HN 0.588 nan 8.270 nan 0.000 0.420 122 E N -0.751 119.404 120.200 -0.076 0.000 2.031 122 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 122 E C 2.093 178.605 176.600 -0.146 0.000 0.994 122 E CA 1.589 57.930 56.400 -0.098 0.000 0.800 122 E CB -0.032 29.606 29.700 -0.103 0.000 0.752 122 E HN 0.249 nan 8.360 nan 0.000 0.447 123 V N 1.617 121.339 119.914 -0.319 0.000 2.295 123 V HA -0.275 3.842 4.120 -0.005 0.000 0.246 123 V C 2.417 178.425 176.094 -0.143 0.000 1.049 123 V CA 1.805 63.950 62.300 -0.259 0.000 1.024 123 V CB -0.853 30.672 31.823 -0.498 0.000 0.648 123 V HN 0.310 nan 8.190 nan 0.000 0.447 124 A N -0.755 121.849 122.820 -0.359 0.000 1.986 124 A HA -0.296 4.021 4.320 -0.005 0.000 0.220 124 A C 2.186 179.859 177.584 0.148 0.000 1.171 124 A CA 1.827 53.790 52.037 -0.123 0.000 0.640 124 A CB -0.488 18.463 19.000 -0.082 0.000 0.811 124 A HN 0.560 nan 8.150 nan 0.000 0.451 125 Q N -0.944 118.893 119.800 0.062 0.000 2.112 125 Q HA -0.227 4.110 4.340 -0.005 0.000 0.206 125 Q C 2.341 178.333 176.000 -0.013 0.000 0.987 125 Q CA 2.605 58.434 55.803 0.044 0.000 0.858 125 Q CB -0.511 28.235 28.738 0.012 0.000 0.905 125 Q HN 0.813 nan 8.270 nan 0.000 0.420 126 K N -0.292 120.074 120.400 -0.056 0.000 2.400 126 K HA 0.083 4.400 4.320 -0.005 0.000 0.194 126 K C 0.436 176.654 176.600 -0.637 0.000 1.033 126 K CA 0.441 56.537 56.287 -0.319 0.000 1.021 126 K CB 0.181 32.453 32.500 -0.381 0.000 0.808 126 K HN 0.144 nan 8.250 nan 0.000 0.505 127 F N 1.729 121.684 119.950 0.008 0.000 2.622 127 F HA 0.315 4.839 4.527 -0.005 0.000 0.338 127 F C 0.081 175.973 175.800 0.154 0.000 1.334 127 F CA -1.006 57.016 58.000 0.037 0.000 1.179 127 F CB 1.037 40.029 39.000 -0.014 0.000 1.471 127 F HN 0.061 nan 8.300 nan 0.000 0.576 128 Q N -0.042 119.855 119.800 0.162 0.000 2.317 128 Q HA 0.529 4.867 4.340 -0.005 0.000 0.229 128 Q C 1.212 177.219 176.000 0.013 0.000 0.984 128 Q CA 0.210 56.037 55.803 0.039 0.000 0.911 128 Q CB 1.145 29.820 28.738 -0.104 0.000 1.217 128 Q HN 0.791 nan 8.270 nan 0.000 0.501 129 G N -0.205 108.519 108.800 -0.126 0.000 2.148 129 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.254 129 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.254 129 G C -0.128 174.810 174.900 0.064 0.000 0.981 129 G CA 0.053 45.123 45.100 -0.051 0.000 0.670 129 G HN 0.390 nan 8.290 nan 0.000 0.528 130 V N 1.930 121.976 119.914 0.220 0.000 2.368 130 V HA 0.623 4.740 4.120 -0.005 0.000 0.266 130 V C 0.810 177.045 176.094 0.235 0.000 1.045 130 V CA 0.318 62.733 62.300 0.191 0.000 0.899 130 V CB 0.596 32.541 31.823 0.203 0.000 1.006 130 V HN 0.765 nan 8.190 nan 0.000 0.470 131 R N 4.816 125.367 120.500 0.084 0.000 2.905 131 R HA 0.735 5.072 4.340 -0.005 0.000 0.260 131 R C -1.527 174.568 176.300 -0.342 0.000 1.086 131 R CA -1.073 55.044 56.100 0.029 0.000 0.978 131 R CB 1.251 31.636 30.300 0.141 0.000 1.215 131 R HN 0.325 nan 8.270 nan 0.000 0.480 132 L N 2.096 122.772 121.223 -0.911 0.000 2.289 132 L HA 0.353 4.690 4.340 -0.005 0.000 0.285 132 L C -0.391 176.076 176.870 -0.673 0.000 1.049 132 L CA -0.884 53.364 54.840 -0.987 0.000 0.804 132 L CB 1.244 42.304 42.059 -1.665 0.000 1.195 132 L HN 0.542 nan 8.230 nan 0.000 0.428 133 L N 3.887 124.758 121.223 -0.587 0.000 2.417 133 L HA 0.261 4.599 4.340 -0.005 0.000 0.268 133 L C 0.660 177.196 176.870 -0.557 0.000 1.158 133 L CA 0.259 54.654 54.840 -0.741 0.000 0.819 133 L CB 0.266 41.808 42.059 -0.862 0.000 1.112 133 L HN 0.490 nan 8.230 nan 0.000 0.458 134 R N 2.969 123.155 120.500 -0.524 0.000 2.233 134 R HA 0.324 4.661 4.340 -0.005 0.000 0.334 134 R C -0.709 175.490 176.300 -0.168 0.000 1.037 134 R CA -0.337 55.621 56.100 -0.236 0.000 0.920 134 R CB 0.328 30.570 30.300 -0.097 0.000 1.137 134 R HN 0.653 nan 8.270 nan 0.000 0.492 135 Q N 1.885 121.623 119.800 -0.105 0.000 2.193 135 Q HA 0.134 4.472 4.340 -0.005 0.000 0.246 135 Q C -0.900 175.125 176.000 0.043 0.000 0.959 135 Q CA -0.906 54.916 55.803 0.031 0.000 0.904 135 Q CB 1.455 30.213 28.738 0.032 0.000 1.238 135 Q HN 0.538 nan 8.270 nan 0.000 0.469 136 D N 0.739 121.179 120.400 0.068 0.000 2.425 136 D HA 0.037 4.674 4.640 -0.005 0.000 0.247 136 D C -1.810 174.487 176.300 -0.004 0.000 1.147 136 D CA -1.411 52.610 54.000 0.035 0.000 0.879 136 D CB 1.043 41.866 40.800 0.039 0.000 1.179 136 D HN 0.137 nan 8.370 nan 0.000 0.456 137 P HA -0.203 nan 4.420 nan 0.000 0.215 137 P C 1.380 178.670 177.300 -0.017 0.000 1.157 137 P CA 0.791 63.879 63.100 -0.020 0.000 0.874 137 P CB 0.130 31.817 31.700 -0.022 0.000 0.790 138 I N -0.237 120.355 120.570 0.037 0.000 2.127 138 I HA -0.231 3.936 4.170 -0.005 0.000 0.241 138 I C 2.421 178.527 176.117 -0.018 0.000 1.075 138 I CA 1.766 63.151 61.300 0.142 0.000 1.334 138 I CB -1.587 36.574 38.000 0.269 0.000 1.040 138 I HN 0.137 nan 8.210 nan 0.000 0.405 139 E N 0.088 120.051 120.200 -0.395 0.000 2.085 139 E HA -0.274 4.073 4.350 -0.005 0.000 0.194 139 E C 2.520 178.827 176.600 -0.489 0.000 0.994 139 E CA 1.820 57.510 56.400 -1.184 0.000 0.801 139 E CB -0.120 29.044 29.700 -0.893 0.000 0.743 139 E HN 0.500 nan 8.360 nan 0.000 0.453 140 C N 0.142 119.348 119.300 -0.156 0.000 2.453 140 C HA -0.104 4.353 4.460 -0.005 0.000 0.277 140 C C 2.661 177.726 174.990 0.125 0.000 1.262 140 C CA 0.944 60.005 59.018 0.073 0.000 1.718 140 C CB -1.203 26.589 27.740 0.087 0.000 2.031 140 C HN 0.673 nan 8.230 nan 0.000 0.480 141 L N 0.323 121.530 121.223 -0.027 0.000 1.989 141 L HA -0.066 4.271 4.340 -0.005 0.000 0.211 141 L C 2.043 178.800 176.870 -0.189 0.000 1.071 141 L CA 2.374 57.123 54.840 -0.150 0.000 0.749 141 L CB -1.238 40.608 42.059 -0.354 0.000 0.890 141 L HN 0.382 nan 8.230 nan 0.000 0.431 142 F N -0.797 119.214 119.950 0.101 0.000 2.259 142 F HA -0.075 4.449 4.527 -0.005 0.000 0.298 142 F C 2.521 178.394 175.800 0.122 0.000 1.088 142 F CA 1.139 59.239 58.000 0.167 0.000 1.358 142 F CB -0.593 38.605 39.000 0.330 0.000 1.040 142 F HN 0.042 nan 8.300 nan 0.000 0.505 143 S N -0.162 115.643 115.700 0.175 0.000 2.368 143 S HA -0.152 4.315 4.470 -0.005 0.000 0.225 143 S C 1.739 176.180 174.600 -0.264 0.000 1.030 143 S CA 1.199 59.366 58.200 -0.055 0.000 0.999 143 S CB -0.552 62.588 63.200 -0.101 0.000 0.844 143 S HN 0.277 nan 8.310 nan 0.000 0.459 144 F N 1.056 121.035 119.950 0.049 0.000 2.558 144 F HA 0.199 4.723 4.527 -0.005 0.000 0.298 144 F C 1.831 177.632 175.800 0.002 0.000 1.119 144 F CA 0.292 58.309 58.000 0.029 0.000 1.451 144 F CB -0.295 38.726 39.000 0.034 0.000 1.091 144 F HN 0.156 nan 8.300 nan 0.000 0.563 145 I N -1.255 119.388 120.570 0.122 0.000 2.394 145 I HA -0.302 3.865 4.170 -0.005 0.000 0.251 145 I C 1.842 178.020 176.117 0.102 0.000 1.136 145 I CA 0.806 62.169 61.300 0.104 0.000 1.425 145 I CB -0.355 37.719 38.000 0.124 0.000 1.079 145 I HN 0.197 nan 8.210 nan 0.000 0.425 146 C N 0.295 119.611 119.300 0.027 0.000 2.539 146 C HA -0.026 4.432 4.460 -0.005 0.000 0.268 146 C C 2.985 177.914 174.990 -0.102 0.000 1.395 146 C CA 0.866 59.849 59.018 -0.057 0.000 1.757 146 C CB -1.219 26.447 27.740 -0.124 0.000 1.851 146 C HN 0.611 nan 8.230 nan 0.000 0.545 147 S N 0.439 116.099 115.700 -0.066 0.000 2.481 147 S HA -0.062 4.405 4.470 -0.005 0.000 0.231 147 S C 0.988 175.647 174.600 0.098 0.000 0.996 147 S CA 0.697 58.897 58.200 -0.000 0.000 0.942 147 S CB -0.472 62.837 63.200 0.183 0.000 0.768 147 S HN 0.530 nan 8.310 nan 0.000 0.520 148 S N 1.031 116.804 115.700 0.122 0.000 2.626 148 S HA -0.007 4.461 4.470 -0.005 0.000 0.303 148 S C 0.727 175.438 174.600 0.184 0.000 1.256 148 S CA 0.342 58.652 58.200 0.183 0.000 1.069 148 S CB -1.186 62.188 63.200 0.289 0.000 0.807 148 S HN 1.095 nan 8.310 nan 0.000 0.500 149 C N 5.220 124.627 119.300 0.179 0.000 3.409 149 C HA -0.177 4.280 4.460 -0.005 0.000 0.273 149 C C -0.047 175.015 174.990 0.120 0.000 1.375 149 C CA 0.913 60.027 59.018 0.160 0.000 2.175 149 C CB -2.895 24.970 27.740 0.208 0.000 1.410 149 C HN 0.917 nan 8.230 nan 0.000 0.550 150 N N 1.062 119.823 118.700 0.102 0.000 2.525 150 N HA 0.578 5.315 4.740 -0.005 0.000 0.270 150 N C -0.922 174.647 175.510 0.098 0.000 1.321 150 N CA -0.102 52.988 53.050 0.066 0.000 0.797 150 N CB 1.647 40.139 38.487 0.009 0.000 1.529 150 N HN 0.788 nan 8.380 nan 0.000 0.491 151 N N -0.034 118.719 118.700 0.088 0.000 2.430 151 N HA 0.426 5.163 4.740 -0.005 0.000 0.298 151 N C 1.192 176.792 175.510 0.152 0.000 1.130 151 N CA -0.693 52.433 53.050 0.126 0.000 0.894 151 N CB 1.507 40.055 38.487 0.101 0.000 1.209 151 N HN 0.496 nan 8.380 nan 0.000 0.503 152 I N 0.061 120.770 120.570 0.232 0.000 2.145 152 I HA -0.369 3.798 4.170 -0.005 0.000 0.244 152 I C 2.374 178.645 176.117 0.258 0.000 1.075 152 I CA 2.024 63.527 61.300 0.338 0.000 1.332 152 I CB -0.627 37.566 38.000 0.322 0.000 1.033 152 I HN 0.827 nan 8.210 nan 0.000 0.410 153 A N 0.381 123.305 122.820 0.175 0.000 1.877 153 A HA -0.225 4.092 4.320 -0.005 0.000 0.216 153 A C 2.484 180.124 177.584 0.092 0.000 1.186 153 A CA 1.536 53.655 52.037 0.137 0.000 0.620 153 A CB -0.602 18.461 19.000 0.104 0.000 0.822 153 A HN 0.293 nan 8.150 nan 0.000 0.443 154 R N -0.564 119.972 120.500 0.061 0.000 2.075 154 R HA -0.061 4.276 4.340 -0.005 0.000 0.232 154 R C 2.059 178.340 176.300 -0.032 0.000 1.126 154 R CA 1.540 57.649 56.100 0.015 0.000 0.963 154 R CB -0.480 29.824 30.300 0.007 0.000 0.858 154 R HN 0.628 nan 8.270 nan 0.000 0.435 155 I N 0.082 120.610 120.570 -0.069 0.000 2.163 155 I HA -0.298 3.869 4.170 -0.005 0.000 0.243 155 I C 2.136 178.120 176.117 -0.221 0.000 1.085 155 I CA 1.639 62.782 61.300 -0.262 0.000 1.347 155 I CB -0.485 37.174 38.000 -0.567 0.000 1.044 155 I HN 0.173 nan 8.210 nan 0.000 0.408 156 T N 0.431 114.983 114.554 -0.003 0.000 2.759 156 T HA -0.144 4.204 4.350 -0.005 0.000 0.269 156 T C 1.915 176.646 174.700 0.051 0.000 1.042 156 T CA 1.486 63.662 62.100 0.127 0.000 1.140 156 T CB -0.763 68.250 68.868 0.242 0.000 0.864 156 T HN 0.615 nan 8.240 nan 0.000 0.455 157 G N 1.213 110.025 108.800 0.020 0.000 2.421 157 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.216 157 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.216 157 G C 1.573 176.453 174.900 -0.033 0.000 1.171 157 G CA 0.670 45.770 45.100 -0.001 0.000 0.775 157 G HN 0.400 nan 8.290 nan 0.000 0.543 158 M N 0.029 119.593 119.600 -0.060 0.000 2.080 158 M HA -0.093 4.385 4.480 -0.005 0.000 0.260 158 M C 2.697 178.955 176.300 -0.071 0.000 1.068 158 M CA 1.100 56.353 55.300 -0.078 0.000 1.109 158 M CB -0.469 32.067 32.600 -0.106 0.000 1.342 158 M HN 0.110 nan 8.290 nan 0.000 0.405 159 V N 0.303 120.180 119.914 -0.062 0.000 2.343 159 V HA -0.253 3.864 4.120 -0.005 0.000 0.247 159 V C 2.071 178.162 176.094 -0.004 0.000 1.051 159 V CA 1.935 64.233 62.300 -0.002 0.000 1.036 159 V CB -0.713 31.147 31.823 0.061 0.000 0.654 159 V HN 0.475 nan 8.190 nan 0.000 0.451 160 E N -0.341 119.860 120.200 0.002 0.000 2.077 160 E HA -0.230 4.117 4.350 -0.005 0.000 0.193 160 E C 2.478 179.026 176.600 -0.086 0.000 0.989 160 E CA 1.159 57.547 56.400 -0.019 0.000 0.800 160 E CB -0.124 29.574 29.700 -0.004 0.000 0.746 160 E HN 0.431 nan 8.360 nan 0.000 0.452 161 R N 0.398 120.844 120.500 -0.090 0.000 2.092 161 R HA -0.081 4.257 4.340 -0.005 0.000 0.231 161 R C 2.431 178.630 176.300 -0.168 0.000 1.119 161 R CA 0.686 56.711 56.100 -0.126 0.000 0.970 161 R CB -0.191 30.052 30.300 -0.096 0.000 0.864 161 R HN 0.183 nan 8.270 nan 0.000 0.440 162 L N -0.277 120.864 121.223 -0.137 0.000 2.027 162 L HA -0.233 4.104 4.340 -0.005 0.000 0.206 162 L C 1.894 178.652 176.870 -0.186 0.000 1.074 162 L CA 1.555 56.319 54.840 -0.128 0.000 0.745 162 L CB -0.221 41.748 42.059 -0.150 0.000 0.898 162 L HN 0.275 nan 8.230 nan 0.000 0.433 163 C N -0.404 118.747 119.300 -0.249 0.000 2.440 163 C HA -0.148 4.310 4.460 -0.005 0.000 0.278 163 C C 2.693 177.452 174.990 -0.385 0.000 1.295 163 C CA 0.975 59.829 59.018 -0.273 0.000 1.738 163 C CB -0.831 26.826 27.740 -0.139 0.000 1.987 163 C HN 0.646 nan 8.230 nan 0.000 0.492 164 Q N 0.842 120.356 119.800 -0.476 0.000 2.050 164 Q HA -0.182 4.156 4.340 -0.005 0.000 0.202 164 Q C 2.315 177.886 176.000 -0.716 0.000 0.980 164 Q CA 2.020 57.315 55.803 -0.848 0.000 0.840 164 Q CB -0.218 28.260 28.738 -0.433 0.000 0.898 164 Q HN 0.679 nan 8.270 nan 0.000 0.424 165 A N -0.823 121.687 122.820 -0.517 0.000 1.929 165 A HA -0.063 4.254 4.320 -0.005 0.000 0.216 165 A C 1.182 178.245 177.584 -0.869 0.000 1.176 165 A CA 0.990 52.620 52.037 -0.679 0.000 0.628 165 A CB -0.187 18.270 19.000 -0.905 0.000 0.816 165 A HN 0.467 nan 8.150 nan 0.000 0.444 166 F N -1.059 118.722 119.950 -0.281 0.000 2.746 166 F HA 0.356 4.880 4.527 -0.005 0.000 0.320 166 F C 1.257 176.952 175.800 -0.175 0.000 1.097 166 F CA -0.131 57.743 58.000 -0.209 0.000 1.195 166 F CB 0.388 39.243 39.000 -0.242 0.000 1.056 166 F HN 0.214 nan 8.300 nan 0.000 0.562 167 G N 0.552 109.315 108.800 -0.062 0.000 2.434 167 G HA2 0.554 4.511 3.960 -0.005 0.000 0.330 167 G HA3 0.554 4.511 3.960 -0.005 0.000 0.330 167 G C -2.860 172.129 174.900 0.148 0.000 1.155 167 G CA -1.756 43.355 45.100 0.017 0.000 0.917 167 G HN -0.245 nan 8.290 nan 0.000 0.493 168 P HA 0.159 nan 4.420 nan 0.000 0.271 168 P C -0.091 177.272 177.300 0.104 0.000 1.216 168 P CA -0.326 62.843 63.100 0.116 0.000 0.771 168 P CB 0.636 32.379 31.700 0.071 0.000 0.864 169 R N 3.624 124.129 120.500 0.008 0.000 2.442 169 R HA 0.188 4.525 4.340 -0.005 0.000 0.291 169 R C 0.343 176.539 176.300 -0.172 0.000 1.069 169 R CA -0.040 55.888 56.100 -0.287 0.000 1.022 169 R CB -0.022 30.161 30.300 -0.195 0.000 0.976 169 R HN 0.497 nan 8.270 nan 0.000 0.443 170 L N 4.601 125.707 121.223 -0.196 0.000 2.546 170 L HA 0.321 4.658 4.340 -0.005 0.000 0.185 170 L C 0.409 177.230 176.870 -0.083 0.000 1.247 170 L CA 0.040 54.828 54.840 -0.087 0.000 0.848 170 L CB -0.087 41.949 42.059 -0.038 0.000 1.133 170 L HN 0.658 nan 8.230 nan 0.000 0.504 171 I N -3.642 116.888 120.570 -0.066 0.000 3.195 171 I HA 0.428 4.595 4.170 -0.005 0.000 0.313 171 I C -0.875 175.231 176.117 -0.019 0.000 1.237 171 I CA -0.628 60.637 61.300 -0.058 0.000 0.963 171 I CB 1.893 39.846 38.000 -0.078 0.000 1.278 171 I HN 0.057 nan 8.210 nan 0.000 0.460 172 Q N 2.347 122.124 119.800 -0.039 0.000 2.337 172 Q HA 0.754 5.091 4.340 -0.005 0.000 0.266 172 Q C -2.042 173.917 176.000 -0.069 0.000 1.023 172 Q CA -0.807 54.976 55.803 -0.033 0.000 0.829 172 Q CB 2.011 30.722 28.738 -0.044 0.000 1.306 172 Q HN 0.827 nan 8.270 nan 0.000 0.449 173 L N 4.399 125.565 121.223 -0.096 0.000 2.376 173 L HA 0.396 4.733 4.340 -0.005 0.000 0.275 173 L C -0.242 176.575 176.870 -0.089 0.000 0.987 173 L CA -0.700 53.992 54.840 -0.247 0.000 0.828 173 L CB 1.673 43.258 42.059 -0.791 0.000 1.249 173 L HN 0.897 nan 8.230 nan 0.000 0.409 174 D N 1.763 122.161 120.400 -0.004 0.000 3.528 174 D HA -0.265 4.373 4.640 -0.005 0.000 0.163 174 D C 0.274 176.589 176.300 0.024 0.000 1.069 174 D CA 2.079 56.114 54.000 0.059 0.000 1.082 174 D CB -0.155 40.742 40.800 0.162 0.000 0.538 174 D HN 0.937 nan 8.370 nan 0.000 0.579 175 D N 0.624 121.046 120.400 0.036 0.000 2.395 175 D HA 0.240 4.877 4.640 -0.005 0.000 0.226 175 D C 0.111 176.403 176.300 -0.014 0.000 1.146 175 D CA -0.055 53.946 54.000 0.001 0.000 0.830 175 D CB -0.074 40.725 40.800 -0.003 0.000 0.958 175 D HN 0.121 nan 8.370 nan 0.000 0.501 176 V N 0.591 120.500 119.914 -0.008 0.000 2.370 176 V HA 0.369 4.486 4.120 -0.005 0.000 0.283 176 V C 0.191 176.174 176.094 -0.186 0.000 1.023 176 V CA -0.557 61.678 62.300 -0.109 0.000 0.857 176 V CB 1.617 33.386 31.823 -0.090 0.000 0.985 176 V HN 0.059 nan 8.190 nan 0.000 0.443 177 T N 5.190 119.620 114.554 -0.206 0.000 2.758 177 T HA 0.541 4.888 4.350 -0.005 0.000 0.285 177 T C -0.645 173.893 174.700 -0.270 0.000 0.981 177 T CA -0.147 61.848 62.100 -0.175 0.000 0.965 177 T CB 0.307 69.121 68.868 -0.089 0.000 0.927 177 T HN 0.399 nan 8.240 nan 0.000 0.448 178 Y N 2.732 122.941 120.300 -0.152 0.000 2.299 178 Y HA 0.334 4.881 4.550 -0.004 0.000 0.326 178 Y C 1.259 177.003 175.900 -0.260 0.000 1.164 178 Y CA -0.385 57.648 58.100 -0.111 0.000 1.234 178 Y CB 0.756 39.150 38.460 -0.109 0.000 1.219 178 Y HN 0.565 nan 8.280 nan 0.000 0.497 179 H N 0.758 119.877 119.070 0.082 0.000 2.690 179 H HA 0.393 4.946 4.556 -0.005 0.000 0.368 179 H C 0.104 175.472 175.328 0.068 0.000 1.150 179 H CA -0.866 55.206 56.048 0.040 0.000 1.174 179 H CB 1.963 31.711 29.762 -0.023 0.000 1.684 179 H HN 0.895 nan 8.280 nan 0.000 0.538 180 G N 0.882 109.783 108.800 0.168 0.000 2.599 180 G HA2 0.203 4.160 3.960 -0.005 0.000 0.264 180 G HA3 0.203 4.160 3.960 -0.005 0.000 0.264 180 G C -0.619 174.390 174.900 0.182 0.000 1.200 180 G CA -0.373 44.825 45.100 0.163 0.000 0.896 180 G HN 0.401 nan 8.290 nan 0.000 0.536 181 F N 1.101 121.105 119.950 0.090 0.000 2.471 181 F HA 0.386 4.911 4.527 -0.004 0.000 0.353 181 F C -1.466 174.376 175.800 0.071 0.000 1.113 181 F CA -1.523 56.528 58.000 0.084 0.000 1.262 181 F CB 0.914 39.972 39.000 0.097 0.000 1.146 181 F HN 0.175 nan 8.300 nan 0.000 0.578 182 P HA 0.073 nan 4.420 nan 0.000 0.269 182 P C -1.039 176.286 177.300 0.042 0.000 1.217 182 P CA -0.211 62.807 63.100 -0.137 0.000 0.783 182 P CB 0.526 32.053 31.700 -0.290 0.000 0.898 183 S N 1.405 117.129 115.700 0.040 0.000 2.655 183 S HA 0.168 4.635 4.470 -0.005 0.000 0.265 183 S C 1.038 175.648 174.600 0.015 0.000 1.240 183 S CA -0.481 57.765 58.200 0.077 0.000 0.986 183 S CB 0.111 63.352 63.200 0.070 0.000 0.985 183 S HN 0.236 nan 8.310 nan 0.000 0.562 184 L N 0.922 122.185 121.223 0.066 0.000 2.046 184 L HA -0.019 4.318 4.340 -0.005 0.000 0.208 184 L C 2.669 179.536 176.870 -0.005 0.000 1.077 184 L CA 1.904 56.776 54.840 0.053 0.000 0.747 184 L CB -1.492 40.650 42.059 0.139 0.000 0.896 184 L HN 0.784 nan 8.230 nan 0.000 0.432 185 Q N -0.725 119.086 119.800 0.018 0.000 2.061 185 Q HA -0.150 4.187 4.340 -0.005 0.000 0.204 185 Q C 2.310 178.296 176.000 -0.023 0.000 0.984 185 Q CA 2.054 57.862 55.803 0.008 0.000 0.846 185 Q CB -0.690 28.064 28.738 0.027 0.000 0.902 185 Q HN 0.591 nan 8.270 nan 0.000 0.421 186 A N 0.170 122.973 122.820 -0.028 0.000 1.877 186 A HA -0.131 4.186 4.320 -0.005 0.000 0.216 186 A C 2.022 179.487 177.584 -0.199 0.000 1.186 186 A CA 1.211 53.228 52.037 -0.033 0.000 0.620 186 A CB -0.713 18.304 19.000 0.029 0.000 0.822 186 A HN 0.357 nan 8.150 nan 0.000 0.443 187 L N -0.996 120.046 121.223 -0.303 0.000 2.275 187 L HA -0.119 4.218 4.340 -0.005 0.000 0.215 187 L C 2.675 179.351 176.870 -0.323 0.000 1.119 187 L CA 0.836 55.384 54.840 -0.488 0.000 0.790 187 L CB -0.362 41.301 42.059 -0.661 0.000 0.919 187 L HN 0.451 nan 8.230 nan 0.000 0.443 188 A N 0.021 122.736 122.820 -0.174 0.000 2.251 188 A HA 0.255 4.572 4.320 -0.005 0.000 0.209 188 A C 1.379 178.921 177.584 -0.071 0.000 1.187 188 A CA 0.389 52.373 52.037 -0.088 0.000 0.823 188 A CB -0.618 18.366 19.000 -0.027 0.000 0.846 188 A HN 0.322 nan 8.150 nan 0.000 0.486 189 G N 0.914 109.662 108.800 -0.087 0.000 2.699 189 G HA2 0.385 4.343 3.960 -0.005 0.000 0.246 189 G HA3 0.385 4.343 3.960 -0.005 0.000 0.246 189 G C -2.304 172.584 174.900 -0.020 0.000 1.219 189 G CA -0.780 44.302 45.100 -0.030 0.000 0.866 189 G HN 0.246 nan 8.290 nan 0.000 0.572 190 P HA 0.174 nan 4.420 nan 0.000 0.271 190 P C -0.208 177.116 177.300 0.040 0.000 1.216 190 P CA 0.092 63.203 63.100 0.018 0.000 0.776 190 P CB 0.963 32.676 31.700 0.021 0.000 0.881 191 E N -0.485 119.732 120.200 0.030 0.000 3.370 191 E HA -0.182 4.165 4.350 -0.005 0.000 0.291 191 E C 1.022 177.679 176.600 0.094 0.000 0.916 191 E CA 0.227 56.657 56.400 0.051 0.000 0.981 191 E CB -1.790 27.942 29.700 0.054 0.000 1.498 191 E HN 0.190 nan 8.360 nan 0.000 0.452 192 V N 0.434 120.368 119.914 0.034 0.000 2.295 192 V HA -0.296 3.821 4.120 -0.005 0.000 0.246 192 V C 2.436 178.514 176.094 -0.026 0.000 1.049 192 V CA 2.515 64.787 62.300 -0.047 0.000 1.024 192 V CB -0.378 31.232 31.823 -0.355 0.000 0.648 192 V HN 0.367 nan 8.190 nan 0.000 0.447 193 E N 0.284 120.459 120.200 -0.041 0.000 2.049 193 E HA -0.293 4.054 4.350 -0.005 0.000 0.198 193 E C 2.231 178.844 176.600 0.023 0.000 1.007 193 E CA 1.718 58.102 56.400 -0.027 0.000 0.809 193 E CB -0.268 29.415 29.700 -0.028 0.000 0.749 193 E HN 0.559 nan 8.360 nan 0.000 0.450 194 A N 0.345 123.195 122.820 0.049 0.000 1.908 194 A HA -0.250 4.067 4.320 -0.005 0.000 0.218 194 A C 2.058 179.722 177.584 0.133 0.000 1.181 194 A CA 1.908 53.983 52.037 0.064 0.000 0.627 194 A CB -0.983 18.045 19.000 0.047 0.000 0.818 194 A HN 0.596 nan 8.150 nan 0.000 0.445 195 H N -0.671 118.438 119.070 0.064 0.000 2.357 195 H HA 0.017 4.570 4.556 -0.005 0.000 0.301 195 H C 1.920 177.304 175.328 0.092 0.000 1.082 195 H CA 1.141 57.247 56.048 0.097 0.000 1.342 195 H CB -0.057 29.836 29.762 0.218 0.000 1.389 195 H HN 0.409 nan 8.280 nan 0.000 0.511 196 L N 0.241 121.549 121.223 0.141 0.000 2.083 196 L HA -0.156 4.181 4.340 -0.005 0.000 0.209 196 L C 2.712 179.589 176.870 0.012 0.000 1.083 196 L CA 0.996 55.845 54.840 0.015 0.000 0.752 196 L CB -0.282 41.747 42.059 -0.050 0.000 0.899 196 L HN 0.287 nan 8.230 nan 0.000 0.433 197 R N 0.128 120.645 120.500 0.029 0.000 2.120 197 R HA -0.143 4.195 4.340 -0.005 0.000 0.234 197 R C 2.168 178.483 176.300 0.025 0.000 1.123 197 R CA 1.063 57.169 56.100 0.011 0.000 0.975 197 R CB -0.123 30.183 30.300 0.012 0.000 0.866 197 R HN 0.334 nan 8.270 nan 0.000 0.446 198 K N 0.423 120.863 120.400 0.066 0.000 2.288 198 K HA -0.006 4.311 4.320 -0.005 0.000 0.201 198 K C 1.497 178.127 176.600 0.049 0.000 1.048 198 K CA 0.673 56.999 56.287 0.066 0.000 0.956 198 K CB 0.175 32.736 32.500 0.103 0.000 0.746 198 K HN 0.189 nan 8.250 nan 0.000 0.461 199 L N -0.089 121.155 121.223 0.035 0.000 2.612 199 L HA 0.117 4.454 4.340 -0.005 0.000 0.230 199 L C 0.881 177.734 176.870 -0.029 0.000 1.140 199 L CA 0.178 55.011 54.840 -0.012 0.000 0.896 199 L CB 0.020 42.043 42.059 -0.060 0.000 1.065 199 L HN 0.356 nan 8.230 nan 0.000 0.447 200 G N 0.131 108.917 108.800 -0.023 0.000 2.136 200 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.242 200 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.242 200 G C 0.476 175.337 174.900 -0.066 0.000 0.989 200 G CA -0.004 45.074 45.100 -0.037 0.000 0.682 200 G HN 0.243 nan 8.290 nan 0.000 0.522 201 L N 0.652 121.829 121.223 -0.077 0.000 2.552 201 L HA 0.443 4.780 4.340 -0.005 0.000 0.227 201 L C 2.275 179.034 176.870 -0.184 0.000 1.146 201 L CA 2.032 56.799 54.840 -0.121 0.000 0.858 201 L CB -0.634 41.364 42.059 -0.102 0.000 0.969 201 L HN 1.263 nan 8.230 nan 0.000 0.451 202 G N 0.179 108.901 108.800 -0.130 0.000 2.574 202 G HA2 -0.462 3.495 3.960 -0.005 0.000 0.282 202 G HA3 -0.462 3.495 3.960 -0.005 0.000 0.282 202 G C 0.709 175.522 174.900 -0.145 0.000 1.257 202 G CA 0.716 45.737 45.100 -0.132 0.000 0.956 202 G HN 0.443 nan 8.290 nan 0.000 0.560 203 Y N 0.664 120.942 120.300 -0.037 0.000 2.465 203 Y HA 0.002 4.549 4.550 -0.005 0.000 0.289 203 Y C 2.729 178.544 175.900 -0.142 0.000 1.150 203 Y CA 1.841 59.880 58.100 -0.101 0.000 1.293 203 Y CB -0.601 37.812 38.460 -0.078 0.000 0.977 203 Y HN 0.477 nan 8.280 nan 0.000 0.556 204 R N 0.911 121.202 120.500 -0.349 0.000 2.148 204 R HA -0.020 4.317 4.340 -0.005 0.000 0.227 204 R C 2.570 178.864 176.300 -0.011 0.000 1.103 204 R CA 0.893 56.948 56.100 -0.075 0.000 0.983 204 R CB -0.480 29.716 30.300 -0.173 0.000 0.874 204 R HN 0.518 nan 8.270 nan 0.000 0.451 205 A N 1.534 124.309 122.820 -0.075 0.000 1.908 205 A HA -0.235 4.082 4.320 -0.005 0.000 0.218 205 A C 2.153 179.708 177.584 -0.047 0.000 1.181 205 A CA 1.572 53.577 52.037 -0.054 0.000 0.627 205 A CB -0.482 18.485 19.000 -0.055 0.000 0.818 205 A HN 0.265 nan 8.150 nan 0.000 0.445 206 R N -1.871 118.566 120.500 -0.105 0.000 2.081 206 R HA -0.176 4.161 4.340 -0.005 0.000 0.235 206 R C 1.893 178.160 176.300 -0.054 0.000 1.131 206 R CA 1.909 57.925 56.100 -0.139 0.000 0.960 206 R CB -0.428 29.706 30.300 -0.276 0.000 0.856 206 R HN 0.554 nan 8.270 nan 0.000 0.436 207 Y N -0.163 120.200 120.300 0.105 0.000 2.293 207 Y HA -0.135 4.413 4.550 -0.005 0.000 0.291 207 Y C 2.270 178.268 175.900 0.163 0.000 1.137 207 Y CA 0.688 58.860 58.100 0.121 0.000 1.202 207 Y CB -0.578 37.963 38.460 0.135 0.000 0.990 207 Y HN -0.106 nan 8.280 nan 0.000 0.537 208 V N -1.069 119.024 119.914 0.299 0.000 2.261 208 V HA -0.288 3.829 4.120 -0.005 0.000 0.246 208 V C 2.554 178.760 176.094 0.187 0.000 1.047 208 V CA 2.078 64.571 62.300 0.322 0.000 1.015 208 V CB -1.039 30.848 31.823 0.106 0.000 0.642 208 V HN 0.435 nan 8.190 nan 0.000 0.446 209 S N -0.122 115.605 115.700 0.045 0.000 2.348 209 S HA -0.213 4.254 4.470 -0.005 0.000 0.221 209 S C 2.167 176.809 174.600 0.070 0.000 1.033 209 S CA 1.850 60.043 58.200 -0.011 0.000 1.010 209 S CB -0.466 62.709 63.200 -0.042 0.000 0.891 209 S HN 0.605 nan 8.310 nan 0.000 0.442 210 A N 0.633 123.519 122.820 0.109 0.000 1.883 210 A HA -0.066 4.251 4.320 -0.005 0.000 0.217 210 A C 2.478 180.157 177.584 0.159 0.000 1.186 210 A CA 2.313 54.426 52.037 0.126 0.000 0.624 210 A CB -1.301 17.795 19.000 0.160 0.000 0.822 210 A HN 0.581 nan 8.150 nan 0.000 0.444 211 S N -0.647 115.196 115.700 0.239 0.000 2.402 211 S HA 0.053 4.520 4.470 -0.005 0.000 0.229 211 S C 2.241 177.028 174.600 0.311 0.000 1.021 211 S CA 0.996 59.337 58.200 0.235 0.000 0.974 211 S CB -0.366 62.953 63.200 0.198 0.000 0.800 211 S HN 0.782 nan 8.310 nan 0.000 0.484 212 A N 2.013 125.064 122.820 0.384 0.000 1.873 212 A HA -0.090 4.227 4.320 -0.005 0.000 0.215 212 A C 2.133 179.806 177.584 0.149 0.000 1.186 212 A CA 1.212 53.431 52.037 0.302 0.000 0.616 212 A CB -0.442 18.577 19.000 0.031 0.000 0.823 212 A HN 0.419 nan 8.150 nan 0.000 0.442 213 R N -0.482 120.071 120.500 0.088 0.000 2.092 213 R HA -0.036 4.301 4.340 -0.005 0.000 0.231 213 R C 2.476 178.794 176.300 0.030 0.000 1.119 213 R CA 1.084 57.211 56.100 0.044 0.000 0.970 213 R CB -0.483 29.833 30.300 0.026 0.000 0.864 213 R HN 0.511 nan 8.270 nan 0.000 0.440 214 A N 1.487 124.330 122.820 0.039 0.000 1.883 214 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 214 A C 2.161 179.699 177.584 -0.077 0.000 1.186 214 A CA 1.352 53.377 52.037 -0.019 0.000 0.624 214 A CB -0.533 18.463 19.000 -0.006 0.000 0.822 214 A HN 0.183 nan 8.150 nan 0.000 0.444 215 I N -1.251 119.314 120.570 -0.008 0.000 2.179 215 I HA -0.216 3.951 4.170 -0.005 0.000 0.242 215 I C 2.392 178.503 176.117 -0.010 0.000 1.088 215 I CA 0.992 62.282 61.300 -0.017 0.000 1.357 215 I CB -0.261 37.855 38.000 0.194 0.000 1.051 215 I HN 0.262 nan 8.210 nan 0.000 0.409 216 L N 0.472 121.717 121.223 0.037 0.000 2.072 216 L HA -0.129 4.208 4.340 -0.005 0.000 0.205 216 L C 2.020 178.887 176.870 -0.006 0.000 1.079 216 L CA 1.875 56.735 54.840 0.033 0.000 0.752 216 L CB -0.543 41.544 42.059 0.047 0.000 0.906 216 L HN 0.209 nan 8.230 nan 0.000 0.436 217 E N -1.526 118.661 120.200 -0.021 0.000 2.463 217 E HA 0.029 4.377 4.350 -0.005 0.000 0.193 217 E C 0.891 177.454 176.600 -0.063 0.000 1.041 217 E CA 0.136 56.517 56.400 -0.032 0.000 0.879 217 E CB 0.409 30.098 29.700 -0.018 0.000 0.997 217 E HN 0.545 nan 8.360 nan 0.000 0.478 218 E N -0.414 119.719 120.200 -0.111 0.000 2.661 218 E HA 0.035 4.382 4.350 -0.005 0.000 0.202 218 E C 1.315 177.758 176.600 -0.262 0.000 0.911 218 E CA 0.021 56.327 56.400 -0.156 0.000 1.581 218 E CB 0.462 30.069 29.700 -0.154 0.000 1.667 218 E HN -0.044 nan 8.360 nan 0.000 0.911 219 Q N -0.051 119.508 119.800 -0.402 0.000 2.360 219 Q HA 0.171 4.508 4.340 -0.005 0.000 0.202 219 Q C 1.040 176.788 176.000 -0.420 0.000 0.915 219 Q CA 0.950 56.312 55.803 -0.735 0.000 0.943 219 Q CB 1.551 29.310 28.738 -1.631 0.000 1.064 219 Q HN 0.436 nan 8.270 nan 0.000 0.511 220 G N -0.252 108.452 108.800 -0.160 0.000 2.179 220 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.220 220 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.220 220 G C 0.541 175.487 174.900 0.077 0.000 0.990 220 G CA 0.059 45.154 45.100 -0.008 0.000 0.646 220 G HN 0.793 nan 8.290 nan 0.000 0.517 221 G N -1.277 107.574 108.800 0.085 0.000 2.698 221 G HA2 0.112 4.069 3.960 -0.005 0.000 0.225 221 G HA3 0.112 4.069 3.960 -0.005 0.000 0.225 221 G C 0.731 175.766 174.900 0.225 0.000 1.345 221 G CA 0.260 45.442 45.100 0.138 0.000 0.871 221 G HN 1.605 nan 8.290 nan 0.000 0.540 222 L N 0.380 121.715 121.223 0.186 0.000 2.034 222 L HA -0.036 4.301 4.340 -0.005 0.000 0.217 222 L C 3.302 180.274 176.870 0.169 0.000 1.077 222 L CA 3.713 58.662 54.840 0.181 0.000 0.769 222 L CB -1.077 41.065 42.059 0.138 0.000 0.890 222 L HN 1.829 nan 8.230 nan 0.000 0.435 223 A N -1.258 121.655 122.820 0.154 0.000 1.917 223 A HA -0.330 3.988 4.320 -0.005 0.000 0.219 223 A C 2.132 179.807 177.584 0.152 0.000 1.182 223 A CA 2.042 54.156 52.037 0.128 0.000 0.633 223 A CB -1.646 17.424 19.000 0.118 0.000 0.819 223 A HN 0.805 nan 8.150 nan 0.000 0.448 224 W N 0.210 121.528 121.300 0.030 0.000 2.342 224 W HA -0.164 4.494 4.660 -0.004 0.000 0.297 224 W C 1.814 178.345 176.519 0.019 0.000 1.213 224 W CA 1.823 59.182 57.345 0.023 0.000 1.251 224 W CB -0.272 29.201 29.460 0.022 0.000 1.136 224 W HN 0.287 nan 8.180 nan 0.000 0.526 225 L N 0.234 121.438 121.223 -0.032 0.000 2.049 225 L HA -0.212 4.125 4.340 -0.005 0.000 0.203 225 L C 2.660 179.406 176.870 -0.207 0.000 1.074 225 L CA 1.764 56.445 54.840 -0.266 0.000 0.749 225 L CB -0.661 41.392 42.059 -0.011 0.000 0.907 225 L HN 0.059 nan 8.230 nan 0.000 0.439 226 Q N -0.325 119.433 119.800 -0.070 0.000 2.124 226 Q HA -0.287 4.050 4.340 -0.005 0.000 0.202 226 Q C 1.867 177.825 176.000 -0.070 0.000 0.977 226 Q CA 1.782 57.556 55.803 -0.048 0.000 0.850 226 Q CB -0.236 28.505 28.738 0.006 0.000 0.901 226 Q HN 0.634 nan 8.270 nan 0.000 0.429 227 Q N 0.281 120.033 119.800 -0.080 0.000 2.500 227 Q HA -0.086 4.251 4.340 -0.005 0.000 0.213 227 Q C 1.406 177.337 176.000 -0.114 0.000 0.974 227 Q CA 0.843 56.603 55.803 -0.071 0.000 0.918 227 Q CB -0.191 28.524 28.738 -0.039 0.000 0.980 227 Q HN 0.164 nan 8.270 nan 0.000 0.505 228 L N 0.546 121.654 121.223 -0.192 0.000 2.362 228 L HA 0.013 4.350 4.340 -0.005 0.000 0.219 228 L C 2.006 178.809 176.870 -0.112 0.000 1.134 228 L CA 1.388 56.106 54.840 -0.202 0.000 0.807 228 L CB -0.465 41.407 42.059 -0.313 0.000 0.927 228 L HN 0.249 nan 8.230 nan 0.000 0.447 229 R N -0.697 119.752 120.500 -0.085 0.000 2.148 229 R HA -0.137 4.200 4.340 -0.005 0.000 0.227 229 R C 1.565 177.845 176.300 -0.033 0.000 1.103 229 R CA 0.961 57.031 56.100 -0.050 0.000 0.983 229 R CB 0.039 30.318 30.300 -0.035 0.000 0.874 229 R HN 0.313 nan 8.270 nan 0.000 0.451 230 E N -0.252 119.927 120.200 -0.035 0.000 2.447 230 E HA 0.086 4.434 4.350 -0.005 0.000 0.195 230 E C 0.113 176.701 176.600 -0.019 0.000 1.028 230 E CA 0.137 56.525 56.400 -0.021 0.000 0.876 230 E CB 0.522 30.213 29.700 -0.015 0.000 0.885 230 E HN 0.039 nan 8.360 nan 0.000 0.500 231 S N 0.318 115.998 115.700 -0.032 0.000 2.624 231 S HA 0.288 4.756 4.470 -0.005 0.000 0.263 231 S C 0.306 174.905 174.600 -0.002 0.000 1.287 231 S CA -0.580 57.605 58.200 -0.024 0.000 0.990 231 S CB 0.993 64.164 63.200 -0.049 0.000 0.950 231 S HN 0.281 nan 8.310 nan 0.000 0.561 232 S N 0.604 116.310 115.700 0.009 0.000 2.617 232 S HA 0.204 4.671 4.470 -0.005 0.000 0.269 232 S C 0.834 175.482 174.600 0.081 0.000 1.292 232 S CA -0.482 57.742 58.200 0.039 0.000 1.010 232 S CB 0.065 63.280 63.200 0.025 0.000 0.944 232 S HN 0.704 nan 8.310 nan 0.000 0.536 233 Y N 2.081 122.365 120.300 -0.027 0.000 2.114 233 Y HA -0.176 4.371 4.550 -0.005 0.000 0.282 233 Y C 1.924 177.830 175.900 0.010 0.000 1.165 233 Y CA 2.533 60.625 58.100 -0.014 0.000 1.148 233 Y CB -1.043 37.402 38.460 -0.025 0.000 0.972 233 Y HN 0.821 nan 8.280 nan 0.000 0.504 234 E N 0.401 120.480 120.200 -0.201 0.000 2.070 234 E HA -0.206 4.141 4.350 -0.005 0.000 0.197 234 E C 2.147 178.665 176.600 -0.137 0.000 1.004 234 E CA 1.733 57.964 56.400 -0.283 0.000 0.805 234 E CB -0.386 29.221 29.700 -0.155 0.000 0.744 234 E HN 0.498 nan 8.360 nan 0.000 0.451 235 E N 0.146 120.310 120.200 -0.060 0.000 2.017 235 E HA -0.136 4.212 4.350 -0.005 0.000 0.193 235 E C 1.940 178.521 176.600 -0.031 0.000 0.997 235 E CA 1.466 57.849 56.400 -0.030 0.000 0.804 235 E CB -0.561 29.128 29.700 -0.019 0.000 0.757 235 E HN 0.252 nan 8.360 nan 0.000 0.448 236 A N 0.688 123.490 122.820 -0.029 0.000 1.873 236 A HA -0.293 4.024 4.320 -0.005 0.000 0.218 236 A C 2.273 179.835 177.584 -0.036 0.000 1.193 236 A CA 2.134 54.140 52.037 -0.052 0.000 0.629 236 A CB -1.100 17.896 19.000 -0.006 0.000 0.826 236 A HN 0.489 nan 8.150 nan 0.000 0.447 237 H N -0.009 119.005 119.070 -0.094 0.000 2.387 237 H HA -0.125 4.428 4.556 -0.005 0.000 0.299 237 H C 2.315 177.590 175.328 -0.088 0.000 1.099 237 H CA 2.224 58.209 56.048 -0.104 0.000 1.315 237 H CB -0.015 29.592 29.762 -0.258 0.000 1.380 237 H HN 0.457 nan 8.280 nan 0.000 0.513 238 K N 0.372 120.818 120.400 0.077 0.000 2.025 238 K HA 0.035 4.352 4.320 -0.005 0.000 0.207 238 K C 2.519 179.152 176.600 0.054 0.000 1.049 238 K CA 1.091 57.420 56.287 0.069 0.000 0.933 238 K CB -0.946 31.575 32.500 0.036 0.000 0.714 238 K HN 0.477 nan 8.250 nan 0.000 0.438 239 A N 1.139 123.990 122.820 0.052 0.000 1.892 239 A HA -0.061 4.256 4.320 -0.005 0.000 0.218 239 A C 2.410 180.098 177.584 0.173 0.000 1.188 239 A CA 2.053 54.182 52.037 0.154 0.000 0.631 239 A CB -0.747 18.274 19.000 0.034 0.000 0.822 239 A HN 0.489 nan 8.150 nan 0.000 0.447 240 L N -0.857 120.355 121.223 -0.018 0.000 2.079 240 L HA -0.259 4.078 4.340 -0.005 0.000 0.210 240 L C 2.493 179.347 176.870 -0.028 0.000 1.081 240 L CA 1.218 56.032 54.840 -0.043 0.000 0.752 240 L CB -0.654 41.296 42.059 -0.182 0.000 0.896 240 L HN 0.486 nan 8.230 nan 0.000 0.433 241 C N -0.267 118.992 119.300 -0.069 0.000 2.466 241 C HA -0.058 4.399 4.460 -0.005 0.000 0.283 241 C C 2.633 177.627 174.990 0.006 0.000 1.472 241 C CA 0.181 59.167 59.018 -0.053 0.000 1.765 241 C CB -1.046 26.674 27.740 -0.033 0.000 1.724 241 C HN 0.428 nan 8.230 nan 0.000 0.560 242 I N 0.336 120.943 120.570 0.062 0.000 2.252 242 I HA -0.092 4.075 4.170 -0.005 0.000 0.245 242 I C 1.026 177.163 176.117 0.032 0.000 1.102 242 I CA 0.852 62.188 61.300 0.060 0.000 1.385 242 I CB -0.223 37.838 38.000 0.100 0.000 1.064 242 I HN 0.204 nan 8.210 nan 0.000 0.414 243 L N 2.276 123.534 121.223 0.059 0.000 2.514 243 L HA 0.062 4.399 4.340 -0.005 0.000 0.280 243 L C -2.161 174.702 176.870 -0.012 0.000 1.223 243 L CA -1.588 53.272 54.840 0.032 0.000 0.864 243 L CB -0.648 41.445 42.059 0.056 0.000 1.118 243 L HN -0.155 nan 8.230 nan 0.000 0.494 244 P HA 0.077 nan 4.420 nan 0.000 0.267 244 P C 0.725 177.917 177.300 -0.181 0.000 1.209 244 P CA 0.612 63.718 63.100 0.011 0.000 0.763 244 P CB 0.924 32.735 31.700 0.186 0.000 0.816 245 G N 1.719 110.137 108.800 -0.636 0.000 2.175 245 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.244 245 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.244 245 G C -0.043 174.616 174.900 -0.401 0.000 0.982 245 G CA -0.208 44.266 45.100 -1.043 0.000 0.641 245 G HN 0.509 nan 8.290 nan 0.000 0.527 246 V N 1.697 121.467 119.914 -0.239 0.000 2.318 246 V HA 0.709 4.827 4.120 -0.005 0.000 0.271 246 V C 1.093 177.113 176.094 -0.123 0.000 1.030 246 V CA 0.144 62.355 62.300 -0.147 0.000 0.844 246 V CB 0.818 32.571 31.823 -0.117 0.000 1.015 246 V HN 0.664 nan 8.190 nan 0.000 0.460 247 G N 2.952 111.695 108.800 -0.095 0.000 2.671 247 G HA2 0.416 4.373 3.960 -0.005 0.000 0.275 247 G HA3 0.416 4.373 3.960 -0.005 0.000 0.275 247 G C 1.137 176.017 174.900 -0.033 0.000 1.368 247 G CA 0.438 45.508 45.100 -0.050 0.000 1.044 247 G HN 0.631 nan 8.290 nan 0.000 0.543 248 T N -2.321 112.266 114.554 0.055 0.000 2.746 248 T HA -0.193 4.154 4.350 -0.005 0.000 0.267 248 T C 2.086 176.877 174.700 0.152 0.000 1.039 248 T CA 1.864 64.072 62.100 0.180 0.000 1.142 248 T CB -0.394 68.598 68.868 0.206 0.000 0.866 248 T HN 0.495 nan 8.240 nan 0.000 0.444 249 Q N 0.584 120.432 119.800 0.080 0.000 2.046 249 Q HA -0.082 4.255 4.340 -0.005 0.000 0.200 249 Q C 2.432 178.412 176.000 -0.033 0.000 0.975 249 Q CA 1.518 57.348 55.803 0.045 0.000 0.836 249 Q CB -0.281 28.489 28.738 0.055 0.000 0.896 249 Q HN 0.466 nan 8.270 nan 0.000 0.428 250 V N 1.104 120.996 119.914 -0.036 0.000 2.343 250 V HA -0.272 3.845 4.120 -0.005 0.000 0.247 250 V C 2.376 178.379 176.094 -0.151 0.000 1.051 250 V CA 1.786 64.046 62.300 -0.068 0.000 1.036 250 V CB -1.012 30.804 31.823 -0.011 0.000 0.654 250 V HN 0.526 nan 8.190 nan 0.000 0.451 251 A N -0.519 122.188 122.820 -0.189 0.000 1.933 251 A HA -0.250 4.067 4.320 -0.005 0.000 0.218 251 A C 2.060 179.520 177.584 -0.207 0.000 1.175 251 A CA 1.947 53.790 52.037 -0.324 0.000 0.628 251 A CB -0.540 18.015 19.000 -0.742 0.000 0.814 251 A HN 0.538 nan 8.150 nan 0.000 0.444 252 D N -0.526 119.848 120.400 -0.043 0.000 2.144 252 D HA -0.105 4.532 4.640 -0.005 0.000 0.200 252 D C 2.048 178.268 176.300 -0.134 0.000 0.978 252 D CA 1.270 55.322 54.000 0.087 0.000 0.833 252 D CB -0.360 40.530 40.800 0.150 0.000 0.961 252 D HN 0.437 nan 8.370 nan 0.000 0.470 253 C N 0.662 119.784 119.300 -0.297 0.000 2.413 253 C HA -0.101 4.356 4.460 -0.005 0.000 0.276 253 C C 2.862 177.573 174.990 -0.466 0.000 1.236 253 C CA 0.139 58.812 59.018 -0.574 0.000 1.735 253 C CB -0.960 26.095 27.740 -1.141 0.000 2.031 253 C HN 0.344 nan 8.230 nan 0.000 0.474 254 I N 0.002 120.378 120.570 -0.323 0.000 2.179 254 I HA -0.233 3.934 4.170 -0.005 0.000 0.242 254 I C 2.603 178.636 176.117 -0.140 0.000 1.088 254 I CA 1.404 62.593 61.300 -0.185 0.000 1.357 254 I CB -0.609 37.308 38.000 -0.138 0.000 1.051 254 I HN 0.389 nan 8.210 nan 0.000 0.409 255 C N 0.374 119.612 119.300 -0.102 0.000 2.413 255 C HA -0.178 4.279 4.460 -0.005 0.000 0.277 255 C C 2.785 177.713 174.990 -0.104 0.000 1.228 255 C CA 0.708 59.699 59.018 -0.046 0.000 1.731 255 C CB -0.989 26.815 27.740 0.106 0.000 2.042 255 C HN 0.515 nan 8.230 nan 0.000 0.468 256 L N 0.404 121.533 121.223 -0.156 0.000 2.017 256 L HA -0.078 4.260 4.340 -0.005 0.000 0.208 256 L C 2.232 178.988 176.870 -0.190 0.000 1.073 256 L CA 2.114 56.845 54.840 -0.181 0.000 0.745 256 L CB -0.521 41.401 42.059 -0.230 0.000 0.894 256 L HN 0.312 nan 8.230 nan 0.000 0.432 257 M N -1.976 117.494 119.600 -0.216 0.000 2.510 257 M HA 0.175 4.653 4.480 -0.005 0.000 0.256 257 M C 1.605 177.824 176.300 -0.134 0.000 1.132 257 M CA 0.889 56.065 55.300 -0.206 0.000 1.105 257 M CB 0.119 32.600 32.600 -0.200 0.000 1.375 257 M HN 0.393 nan 8.290 nan 0.000 0.477 258 A N -0.507 122.253 122.820 -0.100 0.000 2.141 258 A HA 0.351 4.668 4.320 -0.005 0.000 0.196 258 A C 1.331 178.881 177.584 -0.055 0.000 1.502 258 A CA -0.164 51.835 52.037 -0.064 0.000 1.075 258 A CB 0.293 19.266 19.000 -0.045 0.000 1.217 258 A HN 0.340 nan 8.150 nan 0.000 0.477 259 L N 0.436 121.620 121.223 -0.065 0.000 2.741 259 L HA 0.197 4.534 4.340 -0.005 0.000 0.237 259 L C -0.566 176.281 176.870 -0.039 0.000 1.178 259 L CA -0.156 54.651 54.840 -0.055 0.000 0.973 259 L CB -0.149 41.871 42.059 -0.065 0.000 1.255 259 L HN 0.181 nan 8.230 nan 0.000 0.498 260 D N 0.890 121.272 120.400 -0.031 0.000 2.708 260 D HA -0.142 4.495 4.640 -0.005 0.000 0.236 260 D C -0.020 176.250 176.300 -0.050 0.000 1.146 260 D CA 0.887 54.879 54.000 -0.013 0.000 0.662 260 D CB -0.605 40.193 40.800 -0.004 0.000 1.059 260 D HN 0.184 nan 8.370 nan 0.000 0.428 261 K N 0.353 120.705 120.400 -0.080 0.000 2.360 261 K HA 0.214 4.532 4.320 -0.005 0.000 0.235 261 K C -1.526 174.943 176.600 -0.217 0.000 1.077 261 K CA -1.742 54.445 56.287 -0.166 0.000 1.035 261 K CB 1.078 33.465 32.500 -0.189 0.000 1.623 261 K HN 0.087 nan 8.250 nan 0.000 0.462 262 P HA -0.184 nan 4.420 nan 0.000 0.231 262 P C 0.717 177.888 177.300 -0.214 0.000 1.158 262 P CA 1.052 64.036 63.100 -0.193 0.000 0.763 262 P CB 0.455 31.636 31.700 -0.865 0.000 0.805 263 Q N -0.696 118.911 119.800 -0.322 0.000 2.356 263 Q HA 0.172 4.509 4.340 -0.005 0.000 0.205 263 Q C 0.663 176.414 176.000 -0.416 0.000 0.901 263 Q CA 0.011 55.647 55.803 -0.278 0.000 0.938 263 Q CB -0.298 28.299 28.738 -0.234 0.000 1.081 263 Q HN 0.022 nan 8.270 nan 0.000 0.517 264 A N 1.433 123.878 122.820 -0.625 0.000 2.488 264 A HA 0.435 4.752 4.320 -0.005 0.000 0.249 264 A C -0.340 177.112 177.584 -0.219 0.000 1.083 264 A CA -0.283 51.380 52.037 -0.624 0.000 0.768 264 A CB 0.580 19.273 19.000 -0.512 0.000 1.017 264 A HN 0.154 nan 8.150 nan 0.000 0.496 265 V N 6.065 125.929 119.914 -0.083 0.000 2.349 265 V HA 0.274 4.391 4.120 -0.005 0.000 0.284 265 V C -2.442 173.645 176.094 -0.013 0.000 1.014 265 V CA -1.452 60.827 62.300 -0.035 0.000 0.826 265 V CB 1.434 33.286 31.823 0.048 0.000 1.009 265 V HN 0.770 nan 8.190 nan 0.000 0.431 266 P HA 0.154 nan 4.420 nan 0.000 0.271 266 P C -0.529 176.760 177.300 -0.019 0.000 1.233 266 P CA 0.125 63.173 63.100 -0.086 0.000 0.764 266 P CB 0.750 32.311 31.700 -0.231 0.000 0.825 267 V N 5.019 124.973 119.914 0.067 0.000 2.293 267 V HA 0.221 4.338 4.120 -0.005 0.000 0.275 267 V C 0.378 176.599 176.094 0.211 0.000 1.021 267 V CA -0.262 62.132 62.300 0.158 0.000 0.815 267 V CB 0.734 32.670 31.823 0.189 0.000 1.025 267 V HN 0.618 nan 8.190 nan 0.000 0.448 268 D N 4.283 124.820 120.400 0.227 0.000 2.650 268 D HA 0.293 4.930 4.640 -0.005 0.000 0.255 268 D C 1.162 177.661 176.300 0.332 0.000 1.135 268 D CA -0.554 53.591 54.000 0.241 0.000 1.099 268 D CB 1.894 42.819 40.800 0.208 0.000 1.273 268 D HN 0.060 nan 8.370 nan 0.000 0.628 269 V N 0.552 120.621 119.914 0.257 0.000 2.332 269 V HA -0.220 3.897 4.120 -0.005 0.000 0.248 269 V C 2.696 178.990 176.094 0.333 0.000 1.055 269 V CA 2.692 65.141 62.300 0.247 0.000 1.038 269 V CB -1.251 30.658 31.823 0.143 0.000 0.651 269 V HN 0.754 nan 8.190 nan 0.000 0.450 270 A N -0.411 122.603 122.820 0.323 0.000 1.908 270 A HA -0.243 4.074 4.320 -0.005 0.000 0.218 270 A C 2.195 179.985 177.584 0.342 0.000 1.181 270 A CA 2.182 54.408 52.037 0.314 0.000 0.627 270 A CB -0.481 18.691 19.000 0.286 0.000 0.818 270 A HN 0.419 nan 8.150 nan 0.000 0.445 271 M N -2.541 117.271 119.600 0.354 0.000 2.296 271 M HA -0.102 4.376 4.480 -0.005 0.000 0.265 271 M C 1.876 178.347 176.300 0.284 0.000 1.064 271 M CA 0.446 55.913 55.300 0.278 0.000 1.109 271 M CB -1.397 31.325 32.600 0.203 0.000 1.396 271 M HN 0.676 nan 8.290 nan 0.000 0.430 272 W N 0.196 121.609 121.300 0.189 0.000 2.379 272 W HA -0.167 4.490 4.660 -0.005 0.000 0.307 272 W C 2.755 179.395 176.519 0.200 0.000 1.200 272 W CA 1.880 59.317 57.345 0.154 0.000 1.297 272 W CB -0.768 28.776 29.460 0.140 0.000 1.140 272 W HN 0.404 nan 8.180 nan 0.000 0.507 273 H N -0.423 118.853 119.070 0.343 0.000 2.353 273 H HA -0.162 4.391 4.556 -0.005 0.000 0.300 273 H C 2.067 177.499 175.328 0.175 0.000 1.090 273 H CA 1.949 58.134 56.048 0.229 0.000 1.327 273 H CB -0.122 29.745 29.762 0.175 0.000 1.383 273 H HN 0.096 nan 8.280 nan 0.000 0.508 274 I N 0.759 121.408 120.570 0.131 0.000 2.226 274 I HA -0.241 3.926 4.170 -0.005 0.000 0.245 274 I C 2.943 179.181 176.117 0.201 0.000 1.100 274 I CA 0.921 62.276 61.300 0.092 0.000 1.374 274 I CB -0.372 37.751 38.000 0.204 0.000 1.057 274 I HN 0.307 nan 8.210 nan 0.000 0.413 275 A N 0.271 123.215 122.820 0.206 0.000 1.902 275 A HA -0.250 4.067 4.320 -0.005 0.000 0.217 275 A C 2.245 179.881 177.584 0.087 0.000 1.181 275 A CA 1.594 53.691 52.037 0.099 0.000 0.623 275 A CB -0.538 18.218 19.000 -0.407 0.000 0.818 275 A HN 0.484 nan 8.150 nan 0.000 0.443 276 Q N -1.253 118.574 119.800 0.044 0.000 2.049 276 Q HA -0.087 4.250 4.340 -0.005 0.000 0.198 276 Q C 2.432 178.414 176.000 -0.029 0.000 0.971 276 Q CA 1.269 57.071 55.803 -0.002 0.000 0.833 276 Q CB -0.186 28.601 28.738 0.081 0.000 0.896 276 Q HN 0.669 nan 8.270 nan 0.000 0.434 277 R N 0.701 121.152 120.500 -0.081 0.000 2.066 277 R HA -0.127 4.210 4.340 -0.005 0.000 0.232 277 R C 0.792 176.982 176.300 -0.183 0.000 1.131 277 R CA 1.615 57.625 56.100 -0.151 0.000 0.955 277 R CB 0.211 30.306 30.300 -0.342 0.000 0.851 277 R HN 0.232 nan 8.270 nan 0.000 0.432 278 D N -1.354 118.898 120.400 -0.247 0.000 2.360 278 D HA -0.018 4.620 4.640 -0.005 0.000 0.210 278 D C 0.311 176.167 176.300 -0.739 0.000 1.047 278 D CA 0.644 54.286 54.000 -0.597 0.000 0.854 278 D CB 0.461 40.614 40.800 -1.080 0.000 0.936 278 D HN 0.342 nan 8.370 nan 0.000 0.514 279 Y N -0.171 120.062 120.300 -0.112 0.000 2.610 279 Y HA 0.118 4.665 4.550 -0.005 0.000 0.254 279 Y C 0.588 176.469 175.900 -0.033 0.000 1.110 279 Y CA -0.321 57.768 58.100 -0.018 0.000 1.238 279 Y CB 0.548 39.059 38.460 0.086 0.000 1.322 279 Y HN -0.269 nan 8.280 nan 0.000 0.547 280 S N 0.206 115.926 115.700 0.033 0.000 3.641 280 S HA -0.269 4.198 4.470 -0.005 0.000 0.346 280 S C -0.167 174.355 174.600 -0.131 0.000 1.074 280 S CA 0.589 58.767 58.200 -0.035 0.000 1.026 280 S CB -1.643 61.570 63.200 0.022 0.000 0.908 280 S HN 0.610 nan 8.310 nan 0.000 0.479 281 W N 2.801 123.857 121.300 -0.406 0.000 2.202 281 W HA 0.527 5.184 4.660 -0.004 0.000 0.332 281 W C 0.449 176.509 176.519 -0.764 0.000 1.263 281 W CA 0.253 57.232 57.345 -0.610 0.000 1.223 281 W CB 0.495 29.428 29.460 -0.879 0.000 1.128 281 W HN 0.348 nan 8.180 nan 0.000 0.573 282 H N 3.788 122.009 119.070 -1.415 0.000 3.012 282 H HA 0.264 4.817 4.556 -0.005 0.000 0.367 282 H C -2.348 171.801 175.328 -1.965 0.000 1.211 282 H CA -1.851 53.460 56.048 -1.227 0.000 1.139 282 H CB 1.514 30.918 29.762 -0.597 0.000 1.838 282 H HN 0.062 nan 8.280 nan 0.000 0.550 283 P HA -0.001 nan 4.420 nan 0.000 0.268 283 P C 0.844 177.883 177.300 -0.435 0.000 1.205 283 P CA 0.275 62.970 63.100 -0.674 0.000 0.771 283 P CB 0.847 32.487 31.700 -0.100 0.000 0.858 284 T N -2.909 111.474 114.554 -0.285 0.000 3.003 284 T HA 0.076 4.423 4.350 -0.005 0.000 0.261 284 T C 0.925 175.571 174.700 -0.090 0.000 1.003 284 T CA 0.827 62.812 62.100 -0.190 0.000 0.917 284 T CB -0.473 68.290 68.868 -0.174 0.000 1.084 284 T HN 0.431 nan 8.240 nan 0.000 0.522 285 T N -2.957 111.569 114.554 -0.046 0.000 3.028 285 T HA 0.531 4.878 4.350 -0.005 0.000 0.262 285 T C 1.051 175.755 174.700 0.007 0.000 0.916 285 T CA 0.432 62.524 62.100 -0.014 0.000 0.873 285 T CB -0.356 68.515 68.868 0.005 0.000 1.232 285 T HN 0.550 nan 8.240 nan 0.000 0.529 286 S N 0.499 116.214 115.700 0.026 0.000 2.617 286 S HA 0.669 5.136 4.470 -0.005 0.000 0.269 286 S C 1.411 176.031 174.600 0.034 0.000 1.292 286 S CA 0.053 58.286 58.200 0.054 0.000 1.010 286 S CB 0.319 63.590 63.200 0.118 0.000 0.944 286 S HN 0.653 nan 8.310 nan 0.000 0.536 287 Q N 0.563 120.386 119.800 0.038 0.000 2.008 287 Q HA 0.571 4.909 4.340 -0.005 0.000 0.196 287 Q C 1.453 177.471 176.000 0.031 0.000 0.973 287 Q CA 1.419 57.236 55.803 0.023 0.000 0.826 287 Q CB -1.375 27.375 28.738 0.019 0.000 0.894 287 Q HN 1.768 nan 8.270 nan 0.000 0.439 288 A N 0.340 123.189 122.820 0.048 0.000 2.429 288 A HA 0.494 4.812 4.320 -0.005 0.000 0.242 288 A C 1.514 179.147 177.584 0.082 0.000 1.088 288 A CA 0.835 52.902 52.037 0.049 0.000 0.784 288 A CB -0.024 19.001 19.000 0.041 0.000 1.038 288 A HN 0.879 nan 8.150 nan 0.000 0.501 289 K N 0.755 121.198 120.400 0.071 0.000 2.276 289 K HA 0.407 4.724 4.320 -0.005 0.000 0.198 289 K C 1.073 177.779 176.600 0.177 0.000 1.052 289 K CA 1.312 57.670 56.287 0.119 0.000 0.984 289 K CB -0.533 32.014 32.500 0.079 0.000 0.836 289 K HN 1.413 nan 8.250 nan 0.000 0.490 290 G N 0.289 109.089 108.800 -0.000 0.000 2.795 290 G HA2 0.536 4.493 3.960 -0.005 0.000 0.267 290 G HA3 0.536 4.493 3.960 -0.005 0.000 0.267 290 G C -2.824 171.695 174.900 -0.635 0.000 1.362 290 G CA -1.560 43.351 45.100 -0.316 0.000 1.048 290 G HN 0.120 nan 8.290 nan 0.000 0.547 291 P HA 0.204 nan 4.420 nan 0.000 0.264 291 P C -0.312 176.827 177.300 -0.267 0.000 1.193 291 P CA 0.356 62.927 63.100 -0.881 0.000 0.763 291 P CB 1.021 32.181 31.700 -0.901 0.000 0.810 292 S N 2.827 118.504 115.700 -0.040 0.000 2.587 292 S HA 0.467 4.934 4.470 -0.005 0.000 0.269 292 S C -2.463 172.192 174.600 0.091 0.000 1.154 292 S CA -1.251 56.961 58.200 0.020 0.000 0.824 292 S CB 1.465 64.685 63.200 0.033 0.000 1.118 292 S HN 0.108 nan 8.310 nan 0.000 0.462 293 P HA -0.184 nan 4.420 nan 0.000 0.216 293 P C 1.208 178.568 177.300 0.100 0.000 1.150 293 P CA 1.459 64.608 63.100 0.081 0.000 0.843 293 P CB 0.008 31.740 31.700 0.053 0.000 0.787 294 Q N -0.317 119.543 119.800 0.101 0.000 2.016 294 Q HA -0.098 4.239 4.340 -0.005 0.000 0.200 294 Q C 2.478 178.580 176.000 0.171 0.000 0.978 294 Q CA 2.333 58.201 55.803 0.108 0.000 0.833 294 Q CB -0.998 27.794 28.738 0.090 0.000 0.895 294 Q HN 0.378 nan 8.270 nan 0.000 0.427 295 T N -0.371 114.334 114.554 0.252 0.000 2.821 295 T HA -0.105 4.243 4.350 -0.005 0.000 0.267 295 T C 1.574 176.537 174.700 0.439 0.000 1.046 295 T CA 1.299 63.658 62.100 0.431 0.000 1.139 295 T CB -0.235 69.036 68.868 0.672 0.000 0.871 295 T HN 0.090 nan 8.240 nan 0.000 0.454 296 N N 1.175 120.112 118.700 0.395 0.000 2.120 296 N HA -0.095 4.642 4.740 -0.005 0.000 0.188 296 N C 2.062 177.662 175.510 0.150 0.000 1.024 296 N CA 1.470 54.723 53.050 0.338 0.000 0.852 296 N CB -0.553 38.101 38.487 0.279 0.000 1.003 296 N HN 0.486 nan 8.380 nan 0.000 0.424 297 K N 1.370 121.843 120.400 0.122 0.000 2.057 297 K HA -0.113 4.204 4.320 -0.005 0.000 0.207 297 K C 1.964 178.589 176.600 0.042 0.000 1.049 297 K CA 1.557 57.879 56.287 0.058 0.000 0.931 297 K CB -0.392 32.133 32.500 0.041 0.000 0.714 297 K HN 0.456 nan 8.250 nan 0.000 0.440 298 E N -0.138 120.116 120.200 0.090 0.000 2.051 298 E HA -0.143 4.205 4.350 -0.005 0.000 0.192 298 E C 2.189 178.776 176.600 -0.022 0.000 0.991 298 E CA 1.550 58.017 56.400 0.112 0.000 0.799 298 E CB -0.233 29.616 29.700 0.247 0.000 0.748 298 E HN 0.419 nan 8.360 nan 0.000 0.449 299 L N 0.201 121.263 121.223 -0.268 0.000 2.042 299 L HA -0.129 4.208 4.340 -0.005 0.000 0.210 299 L C 2.372 178.951 176.870 -0.485 0.000 1.076 299 L CA 1.693 55.998 54.840 -0.893 0.000 0.749 299 L CB -0.769 40.611 42.059 -1.132 0.000 0.893 299 L HN 0.356 nan 8.230 nan 0.000 0.432 300 G N -0.335 108.368 108.800 -0.161 0.000 2.440 300 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.218 300 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.218 300 G C 1.308 176.185 174.900 -0.038 0.000 1.154 300 G CA 0.714 45.806 45.100 -0.012 0.000 0.767 300 G HN 0.388 nan 8.290 nan 0.000 0.552 301 N N 0.028 118.698 118.700 -0.050 0.000 2.244 301 N HA -0.076 4.662 4.740 -0.005 0.000 0.183 301 N C 1.785 177.233 175.510 -0.104 0.000 1.016 301 N CA 0.707 53.734 53.050 -0.038 0.000 0.866 301 N CB -0.363 38.124 38.487 0.001 0.000 0.980 301 N HN 0.371 nan 8.380 nan 0.000 0.430 302 F N 1.097 120.834 119.950 -0.355 0.000 2.102 302 F HA -0.081 4.443 4.527 -0.004 0.000 0.298 302 F C 1.926 177.350 175.800 -0.626 0.000 1.105 302 F CA 1.298 58.990 58.000 -0.513 0.000 1.239 302 F CB -0.666 37.825 39.000 -0.849 0.000 0.991 302 F HN -0.108 nan 8.300 nan 0.000 0.474 303 F N -0.001 119.525 119.950 -0.707 0.000 2.234 303 F HA -0.109 4.416 4.527 -0.005 0.000 0.299 303 F C 2.633 178.056 175.800 -0.628 0.000 1.087 303 F CA 1.051 58.455 58.000 -0.993 0.000 1.340 303 F CB -0.415 38.179 39.000 -0.676 0.000 1.031 303 F HN -0.122 nan 8.300 nan 0.000 0.500 304 R N 0.606 121.006 120.500 -0.168 0.000 2.073 304 R HA -0.132 4.205 4.340 -0.005 0.000 0.229 304 R C 2.387 178.616 176.300 -0.117 0.000 1.120 304 R CA 1.590 57.651 56.100 -0.065 0.000 0.967 304 R CB -0.268 30.021 30.300 -0.017 0.000 0.862 304 R HN 0.256 nan 8.270 nan 0.000 0.436 305 S N -0.011 115.561 115.700 -0.213 0.000 2.453 305 S HA -0.109 4.358 4.470 -0.005 0.000 0.231 305 S C 1.789 176.231 174.600 -0.263 0.000 1.005 305 S CA 0.731 58.820 58.200 -0.184 0.000 0.949 305 S CB -0.161 62.944 63.200 -0.160 0.000 0.774 305 S HN 0.286 nan 8.310 nan 0.000 0.510 306 L N -0.020 120.896 121.223 -0.512 0.000 2.102 306 L HA 0.287 4.624 4.340 -0.005 0.000 0.202 306 L C 1.839 178.543 176.870 -0.276 0.000 1.076 306 L CA 1.404 55.892 54.840 -0.586 0.000 0.761 306 L CB -0.606 40.739 42.059 -1.189 0.000 0.921 306 L HN 0.343 nan 8.230 nan 0.000 0.444 307 W N 0.015 121.223 121.300 -0.152 0.000 2.872 307 W HA 0.569 5.226 4.660 -0.005 0.000 0.266 307 W C 1.223 177.838 176.519 0.160 0.000 1.276 307 W CA 0.667 57.973 57.345 -0.065 0.000 1.471 307 W CB -1.133 28.139 29.460 -0.314 0.000 1.071 307 W HN 0.318 nan 8.180 nan 0.000 0.619 308 G N 0.551 109.520 108.800 0.282 0.000 2.548 308 G HA2 -0.243 3.715 3.960 -0.005 0.000 0.208 308 G HA3 -0.243 3.715 3.960 -0.005 0.000 0.208 308 G C -1.825 173.201 174.900 0.211 0.000 1.308 308 G CA -0.354 44.897 45.100 0.250 0.000 0.924 308 G HN -0.158 nan 8.290 nan 0.000 0.540 309 P HA -0.046 nan 4.420 nan 0.000 0.217 309 P C 0.768 178.088 177.300 0.033 0.000 1.148 309 P CA 1.632 64.786 63.100 0.091 0.000 0.834 309 P CB -0.088 31.681 31.700 0.116 0.000 0.783 310 Y N -1.872 118.485 120.300 0.095 0.000 2.756 310 Y HA 0.453 5.000 4.550 -0.005 0.000 0.300 310 Y C 1.848 177.887 175.900 0.232 0.000 1.113 310 Y CA -0.609 57.559 58.100 0.114 0.000 1.291 310 Y CB -0.883 37.596 38.460 0.032 0.000 1.175 310 Y HN -0.102 nan 8.280 nan 0.000 0.534 311 A N -0.054 122.907 122.820 0.236 0.000 1.978 311 A HA -0.157 4.160 4.320 -0.005 0.000 0.220 311 A C 2.523 180.132 177.584 0.041 0.000 1.170 311 A CA 1.947 54.094 52.037 0.182 0.000 0.636 311 A CB -0.951 18.185 19.000 0.226 0.000 0.810 311 A HN 0.581 nan 8.150 nan 0.000 0.448 312 G N -1.764 107.073 108.800 0.061 0.000 2.408 312 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.217 312 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.217 312 G C 1.252 176.142 174.900 -0.018 0.000 1.150 312 G CA 0.889 45.984 45.100 -0.008 0.000 0.776 312 G HN 0.622 nan 8.290 nan 0.000 0.542 313 W N 1.048 122.256 121.300 -0.153 0.000 2.402 313 W HA 0.262 4.920 4.660 -0.004 0.000 0.286 313 W C 2.874 179.060 176.519 -0.556 0.000 1.221 313 W CA 0.748 58.037 57.345 -0.093 0.000 1.257 313 W CB -0.494 29.190 29.460 0.373 0.000 1.120 313 W HN 0.263 nan 8.180 nan 0.000 0.551 314 A N -0.248 121.944 122.820 -1.046 0.000 1.898 314 A HA -0.228 4.090 4.320 -0.005 0.000 0.216 314 A C 2.065 178.945 177.584 -1.174 0.000 1.181 314 A CA 1.659 52.501 52.037 -1.991 0.000 0.620 314 A CB -0.899 16.189 19.000 -3.187 0.000 0.819 314 A HN 0.296 nan 8.150 nan 0.000 0.442 315 Q N 0.297 119.616 119.800 -0.802 0.000 2.135 315 Q HA -0.198 4.140 4.340 -0.005 0.000 0.204 315 Q C 2.106 177.943 176.000 -0.272 0.000 0.981 315 Q CA 2.075 57.619 55.803 -0.432 0.000 0.856 315 Q CB -0.470 28.118 28.738 -0.251 0.000 0.902 315 Q HN 0.551 nan 8.270 nan 0.000 0.425 316 A N 0.145 122.812 122.820 -0.256 0.000 1.933 316 A HA -0.099 4.218 4.320 -0.005 0.000 0.218 316 A C 2.354 179.888 177.584 -0.084 0.000 1.175 316 A CA 1.523 53.473 52.037 -0.145 0.000 0.628 316 A CB -0.600 18.287 19.000 -0.189 0.000 0.814 316 A HN 0.266 nan 8.150 nan 0.000 0.444 317 V N 0.217 120.043 119.914 -0.147 0.000 2.307 317 V HA -0.245 3.872 4.120 -0.005 0.000 0.245 317 V C 2.547 178.501 176.094 -0.234 0.000 1.045 317 V CA 1.931 64.149 62.300 -0.136 0.000 1.024 317 V CB -0.786 30.927 31.823 -0.183 0.000 0.651 317 V HN 0.569 nan 8.190 nan 0.000 0.449 318 L N -1.330 119.742 121.223 -0.252 0.000 2.093 318 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 318 L C 2.405 179.201 176.870 -0.123 0.000 1.085 318 L CA 1.697 56.417 54.840 -0.201 0.000 0.755 318 L CB -0.624 41.396 42.059 -0.065 0.000 0.904 318 L HN 0.348 nan 8.230 nan 0.000 0.435 319 F N 0.412 120.252 119.950 -0.183 0.000 2.134 319 F HA -0.248 4.276 4.527 -0.005 0.000 0.299 319 F C 2.876 178.593 175.800 -0.137 0.000 1.097 319 F CA 1.750 59.677 58.000 -0.123 0.000 1.264 319 F CB -0.201 38.737 39.000 -0.104 0.000 1.001 319 F HN -0.039 nan 8.300 nan 0.000 0.479 320 S N -0.051 115.629 115.700 -0.033 0.000 2.368 320 S HA -0.142 4.325 4.470 -0.005 0.000 0.224 320 S C 2.274 176.680 174.600 -0.324 0.000 1.029 320 S CA 1.169 59.296 58.200 -0.121 0.000 0.988 320 S CB -0.770 62.410 63.200 -0.032 0.000 0.838 320 S HN 0.487 nan 8.310 nan 0.000 0.462 321 A N 0.545 123.048 122.820 -0.528 0.000 1.930 321 A HA -0.071 4.247 4.320 -0.005 0.000 0.217 321 A C 1.879 179.061 177.584 -0.670 0.000 1.175 321 A CA 1.913 53.281 52.037 -1.115 0.000 0.627 321 A CB -0.988 17.175 19.000 -1.394 0.000 0.815 321 A HN 0.616 nan 8.150 nan 0.000 0.443 322 D N -0.657 119.487 120.400 -0.427 0.000 2.219 322 D HA -0.037 4.600 4.640 -0.005 0.000 0.205 322 D C 1.839 177.978 176.300 -0.268 0.000 0.970 322 D CA 0.640 54.471 54.000 -0.282 0.000 0.851 322 D CB -0.053 40.617 40.800 -0.215 0.000 0.943 322 D HN 0.420 nan 8.370 nan 0.000 0.488 323 L N -0.343 120.669 121.223 -0.351 0.000 2.023 323 L HA -0.057 4.280 4.340 -0.005 0.000 0.205 323 L C 2.280 179.079 176.870 -0.119 0.000 1.073 323 L CA 0.656 55.340 54.840 -0.260 0.000 0.745 323 L CB -0.185 41.708 42.059 -0.277 0.000 0.900 323 L HN -0.054 nan 8.230 nan 0.000 0.435 324 R N 0.151 120.587 120.500 -0.106 0.000 2.355 324 R HA -0.087 4.250 4.340 -0.005 0.000 0.219 324 R C 0.394 176.728 176.300 0.057 0.000 1.107 324 R CA 0.831 56.946 56.100 0.025 0.000 1.021 324 R CB -0.131 30.253 30.300 0.141 0.000 0.852 324 R HN 0.467 nan 8.270 nan 0.000 0.475 325 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 325 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 325 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481