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 3oor_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIKKNQVMNL GPNSKLLKEY KSQLIELNIE QFEAGIGLIL GDAYIRSRDE DATA SEQUENCE GKTYCMQFEW KNKAYMDHVC LLYDQWVLSP PHKRERVNHL GNLVITWTAQ DATA SEQUENCE TFKHQAFNKL ANLFIVNNKK TIPNNLVENY LTPMSLAYWF MDDGGKWDYN DATA SEQUENCE KNSTNKSIVL NTQSFTFEEV EYLVKGLRNK FQLNCYVKIN KNKPIIYIDS DATA SEQUENCE MSYLIFYNLI KPYLIPQMMY KLP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.538 175.510 0.047 0.000 1.280 3 N CA 0.000 53.068 53.050 0.030 0.000 0.885 3 N CB 0.000 38.504 38.487 0.028 0.000 1.341 4 I N 0.374 120.996 120.570 0.087 0.000 2.466 4 I HA 0.305 4.471 4.170 -0.008 0.000 0.289 4 I C -0.169 176.020 176.117 0.119 0.000 1.026 4 I CA -0.843 60.515 61.300 0.098 0.000 1.078 4 I CB 1.893 39.969 38.000 0.128 0.000 1.249 4 I HN 0.233 nan 8.210 nan 0.000 0.429 5 K N 5.097 125.511 120.400 0.023 0.000 2.202 5 K HA 0.177 4.492 4.320 -0.008 0.000 0.264 5 K C 0.850 177.349 176.600 -0.168 0.000 1.010 5 K CA -0.425 55.851 56.287 -0.018 0.000 0.940 5 K CB 1.223 33.708 32.500 -0.025 0.000 0.983 5 K HN 0.527 nan 8.250 nan 0.000 0.475 6 K N 1.990 122.273 120.400 -0.196 0.000 2.097 6 K HA -0.172 4.144 4.320 -0.008 0.000 0.206 6 K C 1.429 177.879 176.600 -0.250 0.000 1.049 6 K CA 1.099 57.155 56.287 -0.385 0.000 0.933 6 K CB 0.048 32.454 32.500 -0.156 0.000 0.717 6 K HN 0.509 nan 8.250 nan 0.000 0.442 7 N N 0.742 119.364 118.700 -0.130 0.000 2.289 7 N HA -0.167 4.569 4.740 -0.008 0.000 0.184 7 N C 1.415 176.874 175.510 -0.085 0.000 1.016 7 N CA 0.912 53.913 53.050 -0.081 0.000 0.872 7 N CB 0.152 38.612 38.487 -0.044 0.000 0.973 7 N HN 0.377 nan 8.380 nan 0.000 0.433 8 Q N -0.095 119.640 119.800 -0.109 0.000 2.311 8 Q HA -0.022 4.313 4.340 -0.008 0.000 0.203 8 Q C 1.224 177.166 176.000 -0.097 0.000 0.954 8 Q CA 0.753 56.505 55.803 -0.086 0.000 0.885 8 Q CB 0.459 29.154 28.738 -0.072 0.000 0.963 8 Q HN 0.313 nan 8.270 nan 0.000 0.471 9 V N -2.048 117.772 119.914 -0.157 0.000 2.915 9 V HA 0.240 4.355 4.120 -0.008 0.000 0.364 9 V C 0.696 176.728 176.094 -0.103 0.000 1.354 9 V CA -0.220 61.997 62.300 -0.138 0.000 1.213 9 V CB -0.202 31.501 31.823 -0.200 0.000 1.268 9 V HN 0.280 nan 8.190 nan 0.000 0.557 10 M N -1.963 117.594 119.600 -0.072 0.000 2.453 10 M HA 0.582 5.057 4.480 -0.008 0.000 0.239 10 M C 0.386 176.686 176.300 0.001 0.000 1.151 10 M CA 0.676 55.961 55.300 -0.025 0.000 0.989 10 M CB 0.106 32.694 32.600 -0.021 0.000 1.548 10 M HN 0.231 nan 8.290 nan 0.000 0.479 11 N N 0.141 118.837 118.700 -0.007 0.000 1.952 11 N HA 0.345 5.081 4.740 -0.008 0.000 0.228 11 N C -0.368 175.143 175.510 0.002 0.000 1.398 11 N CA -0.018 53.035 53.050 0.005 0.000 0.817 11 N CB 0.874 39.363 38.487 0.004 0.000 1.101 11 N HN 0.298 nan 8.380 nan 0.000 0.498 12 L N 0.741 121.960 121.223 -0.007 0.000 2.453 12 L HA 0.431 4.766 4.340 -0.008 0.000 0.261 12 L C 1.474 178.346 176.870 0.003 0.000 1.179 12 L CA -0.534 54.302 54.840 -0.006 0.000 0.813 12 L CB 0.346 42.396 42.059 -0.015 0.000 1.110 12 L HN 0.007 nan 8.230 nan 0.000 0.466 13 G N 0.647 109.449 108.800 0.003 0.000 2.667 13 G HA2 0.185 4.140 3.960 -0.008 0.000 0.250 13 G HA3 0.185 4.140 3.960 -0.008 0.000 0.250 13 G C -1.835 173.070 174.900 0.008 0.000 1.212 13 G CA -0.790 44.314 45.100 0.007 0.000 0.874 13 G HN 0.511 nan 8.290 nan 0.000 0.561 14 P HA -0.092 nan 4.420 nan 0.000 0.216 14 P C 1.195 178.500 177.300 0.008 0.000 1.150 14 P CA 1.030 64.140 63.100 0.017 0.000 0.837 14 P CB 0.234 31.945 31.700 0.017 0.000 0.786 15 N N -1.157 117.545 118.700 0.004 0.000 2.295 15 N HA 0.056 4.791 4.740 -0.008 0.000 0.221 15 N C -0.273 175.235 175.510 -0.002 0.000 1.129 15 N CA -0.083 52.968 53.050 0.000 0.000 0.836 15 N CB -0.411 38.075 38.487 -0.000 0.000 1.040 15 N HN -0.143 nan 8.380 nan 0.000 0.494 16 S N 0.033 115.731 115.700 -0.003 0.000 2.549 16 S HA 0.032 4.497 4.470 -0.008 0.000 0.286 16 S C 1.473 176.071 174.600 -0.004 0.000 1.314 16 S CA -0.245 57.953 58.200 -0.004 0.000 1.062 16 S CB 0.820 64.015 63.200 -0.007 0.000 0.865 16 S HN 0.296 nan 8.310 nan 0.000 0.498 17 K N 3.954 124.353 120.400 -0.002 0.000 2.057 17 K HA 0.011 4.326 4.320 -0.008 0.000 0.207 17 K C 1.786 178.389 176.600 0.005 0.000 1.049 17 K CA 1.675 57.962 56.287 0.001 0.000 0.931 17 K CB -0.349 32.152 32.500 0.001 0.000 0.714 17 K HN 0.755 nan 8.250 nan 0.000 0.440 18 L N 0.243 121.468 121.223 0.004 0.000 2.141 18 L HA -0.115 4.220 4.340 -0.008 0.000 0.209 18 L C 2.304 179.189 176.870 0.024 0.000 1.094 18 L CA 0.682 55.529 54.840 0.011 0.000 0.763 18 L CB -0.278 41.779 42.059 -0.003 0.000 0.908 18 L HN 0.240 nan 8.230 nan 0.000 0.437 19 L N -0.244 120.982 121.223 0.005 0.000 2.027 19 L HA -0.226 4.109 4.340 -0.008 0.000 0.206 19 L C 2.607 179.485 176.870 0.014 0.000 1.074 19 L CA 1.520 56.362 54.840 0.004 0.000 0.745 19 L CB -0.122 41.921 42.059 -0.026 0.000 0.898 19 L HN 0.168 nan 8.230 nan 0.000 0.433 20 K N -0.497 119.901 120.400 -0.003 0.000 2.148 20 K HA -0.177 4.138 4.320 -0.008 0.000 0.204 20 K C 1.902 178.506 176.600 0.006 0.000 1.050 20 K CA 1.371 57.651 56.287 -0.010 0.000 0.942 20 K CB -0.038 32.457 32.500 -0.007 0.000 0.724 20 K HN 0.432 nan 8.250 nan 0.000 0.446 21 E N -0.230 119.986 120.200 0.026 0.000 2.152 21 E HA -0.186 4.160 4.350 -0.008 0.000 0.192 21 E C 1.747 178.376 176.600 0.048 0.000 0.983 21 E CA 0.791 57.209 56.400 0.031 0.000 0.818 21 E CB -0.038 29.681 29.700 0.033 0.000 0.758 21 E HN 0.327 nan 8.360 nan 0.000 0.467 22 Y N 2.082 122.347 120.300 -0.059 0.000 2.200 22 Y HA -0.139 4.406 4.550 -0.008 0.000 0.290 22 Y C 1.819 177.669 175.900 -0.083 0.000 1.137 22 Y CA 1.422 59.478 58.100 -0.074 0.000 1.163 22 Y CB 0.138 38.542 38.460 -0.093 0.000 0.988 22 Y HN -0.200 nan 8.280 nan 0.000 0.518 23 K N -0.070 120.216 120.400 -0.189 0.000 2.211 23 K HA -0.111 4.204 4.320 -0.008 0.000 0.203 23 K C 2.227 178.855 176.600 0.046 0.000 1.050 23 K CA 1.352 57.535 56.287 -0.174 0.000 0.945 23 K CB -0.267 32.183 32.500 -0.083 0.000 0.732 23 K HN 0.483 nan 8.250 nan 0.000 0.451 24 S N 0.854 116.557 115.700 0.004 0.000 2.453 24 S HA -0.114 4.351 4.470 -0.008 0.000 0.231 24 S C 1.862 176.465 174.600 0.005 0.000 1.005 24 S CA 0.573 58.797 58.200 0.039 0.000 0.949 24 S CB -0.048 63.161 63.200 0.015 0.000 0.774 24 S HN 0.283 nan 8.310 nan 0.000 0.510 25 Q N -0.032 119.716 119.800 -0.086 0.000 2.172 25 Q HA 0.150 4.485 4.340 -0.008 0.000 0.200 25 Q C -0.439 175.477 176.000 -0.141 0.000 0.964 25 Q CA 0.450 56.184 55.803 -0.115 0.000 0.855 25 Q CB -0.214 28.430 28.738 -0.157 0.000 0.918 25 Q HN 0.404 nan 8.270 nan 0.000 0.444 26 L N 0.491 121.581 121.223 -0.220 0.000 2.290 26 L HA 0.120 4.455 4.340 -0.008 0.000 0.284 26 L C 0.730 177.649 176.870 0.082 0.000 1.078 26 L CA 0.642 55.340 54.840 -0.236 0.000 0.815 26 L CB 0.857 42.502 42.059 -0.691 0.000 1.162 26 L HN 0.085 nan 8.230 nan 0.000 0.435 27 I N 0.325 120.976 120.570 0.134 0.000 3.132 27 I HA 0.202 4.367 4.170 -0.008 0.000 0.255 27 I C 0.464 176.744 176.117 0.271 0.000 1.118 27 I CA 0.246 61.675 61.300 0.216 0.000 1.463 27 I CB 0.280 38.343 38.000 0.105 0.000 1.356 27 I HN 0.479 nan 8.210 nan 0.000 0.463 28 E N 0.717 121.043 120.200 0.210 0.000 2.433 28 E HA 0.522 4.867 4.350 -0.008 0.000 0.273 28 E C -1.073 175.641 176.600 0.191 0.000 0.950 28 E CA -0.761 55.717 56.400 0.131 0.000 0.796 28 E CB 2.475 32.196 29.700 0.035 0.000 1.330 28 E HN -0.008 nan 8.360 nan 0.000 0.455 29 L N 2.006 123.211 121.223 -0.031 0.000 2.439 29 L HA 0.118 4.453 4.340 -0.008 0.000 0.269 29 L C 0.802 177.715 176.870 0.073 0.000 1.179 29 L CA -0.498 54.339 54.840 -0.004 0.000 0.828 29 L CB -0.057 41.886 42.059 -0.193 0.000 1.106 29 L HN 0.505 nan 8.230 nan 0.000 0.467 30 N N 1.535 120.304 118.700 0.116 0.000 2.381 30 N HA 0.031 4.766 4.740 -0.008 0.000 0.254 30 N C 0.696 176.235 175.510 0.050 0.000 1.264 30 N CA -0.440 52.646 53.050 0.059 0.000 0.942 30 N CB 0.658 39.173 38.487 0.046 0.000 1.190 30 N HN 0.562 nan 8.380 nan 0.000 0.495 31 I N -0.384 120.210 120.570 0.040 0.000 2.264 31 I HA -0.231 3.935 4.170 -0.008 0.000 0.248 31 I C 1.557 177.717 176.117 0.072 0.000 1.111 31 I CA 1.681 63.023 61.300 0.070 0.000 1.382 31 I CB -0.327 37.704 38.000 0.052 0.000 1.060 31 I HN 0.648 nan 8.210 nan 0.000 0.418 32 E N -0.127 120.075 120.200 0.004 0.000 2.107 32 E HA -0.205 4.141 4.350 -0.008 0.000 0.191 32 E C 2.202 178.692 176.600 -0.184 0.000 0.982 32 E CA 1.101 57.461 56.400 -0.066 0.000 0.809 32 E CB -0.182 29.473 29.700 -0.074 0.000 0.756 32 E HN 0.592 nan 8.360 nan 0.000 0.459 33 Q N -0.860 118.814 119.800 -0.211 0.000 2.172 33 Q HA -0.078 4.257 4.340 -0.008 0.000 0.200 33 Q C 1.762 177.844 176.000 0.137 0.000 0.964 33 Q CA 0.940 56.545 55.803 -0.330 0.000 0.855 33 Q CB -0.082 28.501 28.738 -0.257 0.000 0.918 33 Q HN 0.282 nan 8.270 nan 0.000 0.444 34 F N 1.619 121.559 119.950 -0.017 0.000 2.128 34 F HA -0.090 4.431 4.527 -0.010 0.000 0.295 34 F C 1.866 177.680 175.800 0.024 0.000 1.100 34 F CA 1.325 59.331 58.000 0.010 0.000 1.260 34 F CB 0.114 39.110 39.000 -0.007 0.000 1.009 34 F HN -0.041 nan 8.300 nan 0.000 0.476 35 E N 0.294 120.511 120.200 0.028 0.000 2.077 35 E HA -0.216 4.129 4.350 -0.008 0.000 0.193 35 E C 2.318 178.830 176.600 -0.148 0.000 0.989 35 E CA 1.130 57.492 56.400 -0.063 0.000 0.800 35 E CB -0.424 29.292 29.700 0.027 0.000 0.746 35 E HN 0.501 nan 8.360 nan 0.000 0.452 36 A N 1.059 123.755 122.820 -0.206 0.000 1.930 36 A HA -0.059 4.256 4.320 -0.008 0.000 0.217 36 A C 2.420 179.906 177.584 -0.163 0.000 1.175 36 A CA 1.487 53.303 52.037 -0.370 0.000 0.627 36 A CB -1.032 17.432 19.000 -0.892 0.000 0.815 36 A HN 0.360 nan 8.150 nan 0.000 0.443 37 G N 0.393 109.155 108.800 -0.063 0.000 2.469 37 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.219 37 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.219 37 G C 1.411 176.220 174.900 -0.153 0.000 1.150 37 G CA 1.187 46.254 45.100 -0.056 0.000 0.763 37 G HN 0.354 nan 8.290 nan 0.000 0.561 38 I N 1.837 122.270 120.570 -0.228 0.000 2.118 38 I HA -0.155 4.011 4.170 -0.008 0.000 0.241 38 I C 3.041 179.089 176.117 -0.114 0.000 1.070 38 I CA 1.665 62.874 61.300 -0.151 0.000 1.327 38 I CB -1.531 36.382 38.000 -0.145 0.000 1.034 38 I HN 0.251 nan 8.210 nan 0.000 0.405 39 G N 0.482 109.278 108.800 -0.008 0.000 2.408 39 G HA2 -0.157 3.798 3.960 -0.008 0.000 0.217 39 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.217 39 G C 1.850 176.851 174.900 0.168 0.000 1.150 39 G CA 0.278 45.456 45.100 0.130 0.000 0.776 39 G HN 0.319 nan 8.290 nan 0.000 0.542 40 L N -0.108 121.213 121.223 0.164 0.000 2.093 40 L HA 0.049 4.384 4.340 -0.008 0.000 0.208 40 L C 2.759 179.687 176.870 0.097 0.000 1.085 40 L CA 0.676 55.672 54.840 0.260 0.000 0.755 40 L CB -0.274 41.969 42.059 0.306 0.000 0.904 40 L HN 0.194 nan 8.230 nan 0.000 0.435 41 I N -0.627 119.857 120.570 -0.143 0.000 2.500 41 I HA -0.239 3.926 4.170 -0.008 0.000 0.252 41 I C 2.286 178.182 176.117 -0.369 0.000 1.142 41 I CA 0.908 61.991 61.300 -0.362 0.000 1.451 41 I CB -0.076 37.473 38.000 -0.751 0.000 1.093 41 I HN 0.182 nan 8.210 nan 0.000 0.430 42 L N 0.290 121.293 121.223 -0.366 0.000 2.201 42 L HA -0.066 4.269 4.340 -0.008 0.000 0.212 42 L C 2.184 179.100 176.870 0.078 0.000 1.105 42 L CA 1.156 55.848 54.840 -0.247 0.000 0.775 42 L CB -0.685 40.893 42.059 -0.801 0.000 0.913 42 L HN 0.324 nan 8.230 nan 0.000 0.440 43 G N -0.931 107.967 108.800 0.164 0.000 2.593 43 G HA2 -0.068 3.887 3.960 -0.008 0.000 0.212 43 G HA3 -0.068 3.887 3.960 -0.008 0.000 0.212 43 G C 0.502 175.568 174.900 0.277 0.000 1.934 43 G CA 0.283 45.615 45.100 0.387 0.000 0.861 43 G HN 0.135 nan 8.290 nan 0.000 0.629 44 D N 0.159 120.757 120.400 0.330 0.000 2.479 44 D HA 0.385 5.020 4.640 -0.008 0.000 0.221 44 D C 1.303 177.615 176.300 0.020 0.000 1.104 44 D CA 0.122 54.239 54.000 0.195 0.000 0.849 44 D CB 0.654 41.662 40.800 0.346 0.000 1.072 44 D HN 0.376 nan 8.370 nan 0.000 0.502 45 A N 0.381 123.271 122.820 0.117 0.000 2.327 45 A HA 0.382 4.698 4.320 -0.008 0.000 0.255 45 A C -0.863 176.707 177.584 -0.024 0.000 1.099 45 A CA -0.053 51.997 52.037 0.021 0.000 0.801 45 A CB 0.276 19.367 19.000 0.153 0.000 1.062 45 A HN 0.159 nan 8.150 nan 0.000 0.496 46 Y N 0.321 120.444 120.300 -0.294 0.000 2.331 46 Y HA 0.571 5.116 4.550 -0.007 0.000 0.326 46 Y C -1.071 174.657 175.900 -0.287 0.000 1.020 46 Y CA -1.294 56.656 58.100 -0.250 0.000 1.136 46 Y CB 1.092 39.419 38.460 -0.220 0.000 1.157 46 Y HN 0.625 nan 8.280 nan 0.000 0.444 47 I N 8.541 128.806 120.570 -0.510 0.000 2.339 47 I HA 0.564 4.730 4.170 -0.008 0.000 0.290 47 I C -1.056 174.747 176.117 -0.524 0.000 0.994 47 I CA -0.564 60.434 61.300 -0.503 0.000 1.191 47 I CB 0.298 38.125 38.000 -0.290 0.000 1.343 47 I HN 0.809 nan 8.210 nan 0.000 0.458 48 R N 4.550 124.761 120.500 -0.482 0.000 2.673 48 R HA 0.640 4.975 4.340 -0.008 0.000 0.281 48 R C -1.593 174.508 176.300 -0.332 0.000 0.991 48 R CA -0.748 55.109 56.100 -0.406 0.000 0.896 48 R CB 1.824 31.718 30.300 -0.675 0.000 1.201 48 R HN 0.486 nan 8.270 nan 0.000 0.457 49 S N 0.585 115.991 115.700 -0.490 0.000 2.501 49 S HA 0.453 4.918 4.470 -0.008 0.000 0.301 49 S C 0.180 174.573 174.600 -0.344 0.000 1.096 49 S CA -0.814 56.957 58.200 -0.716 0.000 1.063 49 S CB 1.398 63.840 63.200 -1.264 0.000 1.042 49 S HN 0.744 nan 8.310 nan 0.000 0.494 50 R N 1.575 121.916 120.500 -0.265 0.000 2.394 50 R HA 0.129 4.464 4.340 -0.008 0.000 0.220 50 R C -0.249 175.973 176.300 -0.129 0.000 0.887 50 R CA 0.413 56.421 56.100 -0.153 0.000 1.034 50 R CB 0.070 30.303 30.300 -0.111 0.000 1.179 50 R HN 0.740 nan 8.270 nan 0.000 0.561 51 D N 0.432 120.736 120.400 -0.160 0.000 2.427 51 D HA 0.059 4.694 4.640 -0.008 0.000 0.224 51 D C -0.399 175.834 176.300 -0.112 0.000 1.157 51 D CA -0.301 53.631 54.000 -0.114 0.000 0.828 51 D CB 0.093 40.835 40.800 -0.095 0.000 0.974 51 D HN -0.083 nan 8.370 nan 0.000 0.498 52 E N -0.959 119.161 120.200 -0.132 0.000 2.476 52 E HA -0.117 4.228 4.350 -0.008 0.000 0.251 52 E C 1.137 177.690 176.600 -0.079 0.000 1.130 52 E CA 0.814 57.158 56.400 -0.093 0.000 0.736 52 E CB -1.589 28.083 29.700 -0.046 0.000 1.298 52 E HN 0.586 nan 8.360 nan 0.000 0.400 53 G N -1.262 107.438 108.800 -0.167 0.000 2.231 53 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.206 53 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.206 53 G C 0.936 175.858 174.900 0.036 0.000 0.996 53 G CA 0.249 45.335 45.100 -0.023 0.000 0.645 53 G HN 0.284 nan 8.290 nan 0.000 0.498 54 K N 0.349 120.726 120.400 -0.039 0.000 2.026 54 K HA 0.075 4.391 4.320 -0.008 0.000 0.208 54 K C 1.377 177.991 176.600 0.025 0.000 1.048 54 K CA 1.732 58.017 56.287 -0.003 0.000 0.929 54 K CB -0.160 32.324 32.500 -0.026 0.000 0.713 54 K HN 0.683 nan 8.250 nan 0.000 0.439 55 T N -2.558 111.972 114.554 -0.040 0.000 2.896 55 T HA 0.513 4.859 4.350 -0.008 0.000 0.297 55 T C -1.117 173.527 174.700 -0.093 0.000 1.108 55 T CA -0.941 61.181 62.100 0.037 0.000 1.004 55 T CB 1.358 70.249 68.868 0.038 0.000 1.159 55 T HN -0.038 nan 8.240 nan 0.000 0.499 56 Y N -0.246 120.073 120.300 0.031 0.000 2.576 56 Y HA 0.697 5.245 4.550 -0.004 0.000 0.346 56 Y C 0.426 176.180 175.900 -0.244 0.000 1.018 56 Y CA -0.858 57.193 58.100 -0.081 0.000 1.050 56 Y CB 2.104 40.532 38.460 -0.053 0.000 1.280 56 Y HN 1.249 nan 8.280 nan 0.000 0.474 57 C N 0.959 120.084 119.300 -0.292 0.000 2.994 57 C HA 0.845 5.300 4.460 -0.008 0.000 0.304 57 C C -0.962 173.606 174.990 -0.704 0.000 1.273 57 C CA -1.241 57.375 59.018 -0.670 0.000 1.537 57 C CB 0.979 28.459 27.740 -0.435 0.000 2.001 57 C HN 0.832 nan 8.230 nan 0.000 0.471 58 M N 2.389 121.447 119.600 -0.903 0.000 2.268 58 M HA 0.409 4.884 4.480 -0.008 0.000 0.344 58 M C -0.356 175.361 176.300 -0.970 0.000 1.106 58 M CA 0.030 54.797 55.300 -0.888 0.000 1.010 58 M CB 1.714 33.760 32.600 -0.923 0.000 1.649 58 M HN 0.759 nan 8.290 nan 0.000 0.443 59 Q N 2.645 121.955 119.800 -0.816 0.000 2.282 59 Q HA 0.605 4.941 4.340 -0.008 0.000 0.260 59 Q C -1.574 173.998 176.000 -0.714 0.000 0.964 59 Q CA -0.256 55.194 55.803 -0.588 0.000 0.880 59 Q CB 2.084 30.722 28.738 -0.167 0.000 1.286 59 Q HN 0.530 nan 8.270 nan 0.000 0.445 60 F N 0.656 120.526 119.950 -0.132 0.000 2.532 60 F HA 0.486 5.010 4.527 -0.005 0.000 0.321 60 F C 0.022 175.679 175.800 -0.238 0.000 1.089 60 F CA -0.792 57.038 58.000 -0.283 0.000 0.926 60 F CB 2.130 41.068 39.000 -0.104 0.000 1.168 60 F HN 0.434 nan 8.300 nan 0.000 0.459 61 E N 2.753 122.778 120.200 -0.291 0.000 2.311 61 E HA 0.311 4.656 4.350 -0.008 0.000 0.281 61 E C -2.113 174.330 176.600 -0.260 0.000 0.905 61 E CA -0.565 55.765 56.400 -0.118 0.000 0.778 61 E CB 1.597 31.254 29.700 -0.072 0.000 1.240 61 E HN 0.562 nan 8.360 nan 0.000 0.410 62 W N 3.373 124.829 121.300 0.259 0.000 3.118 62 W HA 0.276 4.932 4.660 -0.007 0.000 0.328 62 W C 0.647 177.333 176.519 0.279 0.000 1.239 62 W CA -0.629 56.873 57.345 0.262 0.000 1.176 62 W CB 1.921 31.566 29.460 0.308 0.000 1.433 62 W HN 0.630 nan 8.180 nan 0.000 0.562 63 K N 1.098 121.794 120.400 0.493 0.000 2.044 63 K HA -0.091 4.225 4.320 -0.008 0.000 0.204 63 K C 0.680 177.529 176.600 0.415 0.000 1.049 63 K CA 0.970 57.479 56.287 0.369 0.000 0.945 63 K CB -0.117 32.528 32.500 0.241 0.000 0.724 63 K HN 0.164 nan 8.250 nan 0.000 0.440 64 N N 2.216 121.123 118.700 0.345 0.000 2.427 64 N HA -0.070 4.665 4.740 -0.008 0.000 0.269 64 N C 0.449 176.052 175.510 0.155 0.000 1.235 64 N CA 0.395 53.573 53.050 0.214 0.000 0.934 64 N CB 1.213 39.783 38.487 0.139 0.000 1.121 64 N HN 0.208 nan 8.380 nan 0.000 0.480 65 K N 3.369 123.758 120.400 -0.019 0.000 2.097 65 K HA -0.120 4.195 4.320 -0.008 0.000 0.206 65 K C 1.444 177.870 176.600 -0.290 0.000 1.049 65 K CA 1.246 57.240 56.287 -0.488 0.000 0.933 65 K CB 0.050 32.071 32.500 -0.797 0.000 0.717 65 K HN 0.589 nan 8.250 nan 0.000 0.442 66 A N 0.273 123.013 122.820 -0.133 0.000 1.930 66 A HA -0.181 4.134 4.320 -0.008 0.000 0.217 66 A C 2.010 179.586 177.584 -0.013 0.000 1.175 66 A CA 1.158 53.150 52.037 -0.076 0.000 0.627 66 A CB -0.759 18.218 19.000 -0.039 0.000 0.815 66 A HN 0.526 nan 8.150 nan 0.000 0.443 67 Y N -0.367 119.832 120.300 -0.168 0.000 2.200 67 Y HA -0.148 4.397 4.550 -0.008 0.000 0.290 67 Y C 2.242 177.978 175.900 -0.273 0.000 1.137 67 Y CA 1.924 59.866 58.100 -0.264 0.000 1.163 67 Y CB -0.397 37.800 38.460 -0.438 0.000 0.988 67 Y HN 0.345 nan 8.280 nan 0.000 0.518 68 M N 0.337 119.816 119.600 -0.201 0.000 2.117 68 M HA -0.197 4.278 4.480 -0.008 0.000 0.262 68 M C 1.602 177.829 176.300 -0.121 0.000 1.065 68 M CA 2.098 57.347 55.300 -0.084 0.000 1.114 68 M CB -0.584 32.121 32.600 0.175 0.000 1.361 68 M HN 0.122 nan 8.290 nan 0.000 0.408 69 D N -1.216 119.111 120.400 -0.121 0.000 2.117 69 D HA -0.215 4.420 4.640 -0.008 0.000 0.197 69 D C 1.959 178.230 176.300 -0.050 0.000 0.987 69 D CA 1.694 55.642 54.000 -0.087 0.000 0.829 69 D CB -0.516 40.226 40.800 -0.097 0.000 0.961 69 D HN 0.605 nan 8.370 nan 0.000 0.460 70 H N 0.397 119.383 119.070 -0.140 0.000 2.321 70 H HA -0.063 4.488 4.556 -0.008 0.000 0.300 70 H C 1.998 177.266 175.328 -0.100 0.000 1.087 70 H CA 1.504 57.494 56.048 -0.096 0.000 1.319 70 H CB -0.168 29.554 29.762 -0.066 0.000 1.379 70 H HN -0.097 nan 8.280 nan 0.000 0.501 71 V N -0.678 119.092 119.914 -0.240 0.000 2.358 71 V HA -0.301 3.814 4.120 -0.008 0.000 0.246 71 V C 2.813 178.821 176.094 -0.143 0.000 1.047 71 V CA 1.644 63.788 62.300 -0.261 0.000 1.035 71 V CB -0.722 30.776 31.823 -0.543 0.000 0.658 71 V HN 0.656 nan 8.190 nan 0.000 0.452 72 C N -0.530 118.691 119.300 -0.132 0.000 2.413 72 C HA -0.130 4.325 4.460 -0.008 0.000 0.277 72 C C 2.637 177.650 174.990 0.039 0.000 1.265 72 C CA 1.044 60.061 59.018 -0.002 0.000 1.752 72 C CB -1.008 26.743 27.740 0.019 0.000 1.998 72 C HN 0.579 nan 8.230 nan 0.000 0.489 73 L N -0.038 121.163 121.223 -0.037 0.000 2.156 73 L HA 0.006 4.341 4.340 -0.008 0.000 0.208 73 L C 2.134 178.964 176.870 -0.067 0.000 1.095 73 L CA 1.294 56.107 54.840 -0.045 0.000 0.770 73 L CB -0.768 41.243 42.059 -0.080 0.000 0.914 73 L HN 0.204 nan 8.230 nan 0.000 0.439 74 L N -0.162 120.981 121.223 -0.134 0.000 1.933 74 L HA -0.246 4.090 4.340 -0.008 0.000 0.220 74 L C 0.926 177.694 176.870 -0.170 0.000 1.078 74 L CA 1.912 56.610 54.840 -0.237 0.000 0.773 74 L CB -0.971 40.871 42.059 -0.360 0.000 0.890 74 L HN 0.347 nan 8.230 nan 0.000 0.434 75 Y N -0.242 120.112 120.300 0.089 0.000 2.994 75 Y HA 0.085 4.630 4.550 -0.007 0.000 0.393 75 Y C 1.588 177.639 175.900 0.251 0.000 1.118 75 Y CA -0.272 58.016 58.100 0.313 0.000 1.906 75 Y CB -0.774 37.938 38.460 0.419 0.000 1.925 75 Y HN 0.290 nan 8.280 nan 0.000 0.446 76 D N 1.591 122.116 120.400 0.207 0.000 2.149 76 D HA -0.263 4.373 4.640 -0.008 0.000 0.194 76 D C 2.025 178.397 176.300 0.121 0.000 1.001 76 D CA 1.870 55.949 54.000 0.132 0.000 0.849 76 D CB 0.169 41.003 40.800 0.058 0.000 0.939 76 D HN 0.658 nan 8.370 nan 0.000 0.449 77 Q N -1.177 118.633 119.800 0.015 0.000 2.369 77 Q HA -0.133 4.202 4.340 -0.008 0.000 0.206 77 Q C 1.587 177.527 176.000 -0.099 0.000 0.963 77 Q CA 0.807 56.560 55.803 -0.084 0.000 0.894 77 Q CB -0.719 27.816 28.738 -0.337 0.000 0.965 77 Q HN 0.460 nan 8.270 nan 0.000 0.475 78 W N 0.936 122.314 121.300 0.130 0.000 3.077 78 W HA 0.297 4.951 4.660 -0.010 0.000 0.266 78 W C 0.038 176.373 176.519 -0.308 0.000 1.300 78 W CA -0.411 56.795 57.345 -0.232 0.000 1.586 78 W CB 0.868 30.314 29.460 -0.022 0.000 1.103 78 W HN -0.206 nan 8.180 nan 0.000 0.652 79 V N 1.769 121.806 119.914 0.205 0.000 2.378 79 V HA 0.106 4.222 4.120 -0.008 0.000 0.288 79 V C 0.644 176.870 176.094 0.220 0.000 1.016 79 V CA -0.583 61.835 62.300 0.197 0.000 0.840 79 V CB 1.600 33.551 31.823 0.214 0.000 0.994 79 V HN -0.112 nan 8.190 nan 0.000 0.431 80 L N 3.321 124.694 121.223 0.250 0.000 2.068 80 L HA 0.132 4.467 4.340 -0.008 0.000 0.204 80 L C 1.323 178.273 176.870 0.133 0.000 1.076 80 L CA 1.604 56.564 54.840 0.200 0.000 0.753 80 L CB -0.118 42.073 42.059 0.220 0.000 0.910 80 L HN 0.631 nan 8.230 nan 0.000 0.439 81 S N -1.196 114.588 115.700 0.140 0.000 2.651 81 S HA 0.523 4.989 4.470 -0.008 0.000 0.291 81 S C -2.232 172.450 174.600 0.138 0.000 1.141 81 S CA -0.997 57.279 58.200 0.125 0.000 1.027 81 S CB 1.431 64.705 63.200 0.124 0.000 1.043 81 S HN -0.033 nan 8.310 nan 0.000 0.530 82 P HA 0.316 nan 4.420 nan 0.000 0.272 82 P C -2.610 174.815 177.300 0.207 0.000 1.240 82 P CA -1.139 62.044 63.100 0.139 0.000 0.791 82 P CB -0.563 31.211 31.700 0.122 0.000 0.978 83 P HA 0.013 nan 4.420 nan 0.000 0.264 83 P C -0.679 176.954 177.300 0.555 0.000 1.183 83 P CA 0.550 63.863 63.100 0.356 0.000 0.763 83 P CB 0.115 31.958 31.700 0.239 0.000 0.807 84 H N 1.466 120.782 119.070 0.411 0.000 2.529 84 H HA 0.487 5.038 4.556 -0.007 0.000 0.348 84 H C -0.440 174.959 175.328 0.118 0.000 1.152 84 H CA -0.843 55.367 56.048 0.270 0.000 1.202 84 H CB 1.230 31.080 29.762 0.146 0.000 1.562 84 H HN 0.098 nan 8.280 nan 0.000 0.515 85 K N 3.526 123.438 120.400 -0.813 0.000 2.156 85 K HA 0.338 4.654 4.320 -0.008 0.000 0.254 85 K C -0.002 176.121 176.600 -0.795 0.000 0.950 85 K CA -0.556 55.121 56.287 -1.016 0.000 0.849 85 K CB 1.335 33.069 32.500 -1.276 0.000 1.100 85 K HN 0.866 nan 8.250 nan 0.000 0.434 86 R N 1.286 121.489 120.500 -0.495 0.000 2.207 86 R HA 0.103 4.438 4.340 -0.008 0.000 0.184 86 R C -0.578 175.609 176.300 -0.189 0.000 1.280 86 R CA -0.056 55.904 56.100 -0.233 0.000 1.166 86 R CB 0.264 30.505 30.300 -0.099 0.000 1.116 86 R HN 0.796 nan 8.270 nan 0.000 0.494 87 E N 1.364 121.453 120.200 -0.186 0.000 6.456 87 E HA -0.189 4.156 4.350 -0.008 0.000 0.224 87 E C -1.121 175.430 176.600 -0.081 0.000 1.370 87 E CA 0.507 56.828 56.400 -0.132 0.000 1.397 87 E CB -0.309 29.307 29.700 -0.140 0.000 0.962 87 E HN 0.281 nan 8.360 nan 0.000 0.301 88 R N 0.983 121.445 120.500 -0.063 0.000 2.807 88 R HA 0.639 4.975 4.340 -0.008 0.000 0.276 88 R C -0.687 175.588 176.300 -0.042 0.000 0.979 88 R CA -1.014 55.060 56.100 -0.043 0.000 0.928 88 R CB 1.969 32.249 30.300 -0.032 0.000 1.191 88 R HN 0.102 nan 8.270 nan 0.000 0.471 89 V N 3.381 123.275 119.914 -0.033 0.000 2.370 89 V HA 0.161 4.276 4.120 -0.008 0.000 0.279 89 V C -0.040 176.034 176.094 -0.032 0.000 1.029 89 V CA -0.917 61.361 62.300 -0.036 0.000 0.870 89 V CB 0.971 32.777 31.823 -0.028 0.000 0.984 89 V HN 0.822 nan 8.190 nan 0.000 0.451 90 N N 3.095 121.761 118.700 -0.058 0.000 2.431 90 N HA 0.120 4.856 4.740 -0.008 0.000 0.289 90 N C 1.012 176.480 175.510 -0.070 0.000 1.277 90 N CA 0.047 53.055 53.050 -0.070 0.000 0.972 90 N CB -0.016 38.386 38.487 -0.143 0.000 1.143 90 N HN 0.744 nan 8.380 nan 0.000 0.578 91 H N -2.081 116.980 119.070 -0.016 0.000 2.491 91 H HA 0.155 4.706 4.556 -0.008 0.000 0.290 91 H C 1.429 176.749 175.328 -0.013 0.000 1.050 91 H CA 1.044 57.083 56.048 -0.014 0.000 1.309 91 H CB -0.353 29.401 29.762 -0.014 0.000 1.392 91 H HN 0.365 nan 8.280 nan 0.000 0.554 92 L N -0.008 121.006 121.223 -0.347 0.000 2.395 92 L HA 0.171 4.506 4.340 -0.008 0.000 0.218 92 L C 1.537 178.353 176.870 -0.090 0.000 1.130 92 L CA 0.795 55.530 54.840 -0.174 0.000 0.826 92 L CB 0.019 41.938 42.059 -0.234 0.000 0.941 92 L HN 0.772 nan 8.230 nan 0.000 0.451 93 G N -0.259 108.488 108.800 -0.089 0.000 2.140 93 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.211 93 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.211 93 G C -0.275 174.590 174.900 -0.059 0.000 1.013 93 G CA -0.457 44.611 45.100 -0.053 0.000 0.705 93 G HN 0.274 nan 8.290 nan 0.000 0.508 94 N N -0.172 118.479 118.700 -0.082 0.000 2.443 94 N HA 0.570 5.305 4.740 -0.008 0.000 0.295 94 N C -0.217 175.256 175.510 -0.063 0.000 1.076 94 N CA -0.635 52.373 53.050 -0.071 0.000 0.919 94 N CB 1.879 40.315 38.487 -0.084 0.000 1.176 94 N HN 0.222 nan 8.380 nan 0.000 0.487 95 L N 2.324 123.516 121.223 -0.052 0.000 2.319 95 L HA 0.297 4.632 4.340 -0.008 0.000 0.280 95 L C -0.855 175.985 176.870 -0.051 0.000 1.099 95 L CA -0.175 54.636 54.840 -0.050 0.000 0.828 95 L CB 0.646 42.677 42.059 -0.046 0.000 1.150 95 L HN 0.245 nan 8.230 nan 0.000 0.442 96 V N 7.001 126.884 119.914 -0.053 0.000 2.378 96 V HA 0.429 4.544 4.120 -0.008 0.000 0.288 96 V C 0.159 176.217 176.094 -0.061 0.000 1.016 96 V CA -0.586 61.686 62.300 -0.047 0.000 0.840 96 V CB 1.368 33.167 31.823 -0.039 0.000 0.994 96 V HN 0.567 nan 8.190 nan 0.000 0.431 97 I N 4.005 124.540 120.570 -0.059 0.000 2.331 97 I HA 0.579 4.744 4.170 -0.008 0.000 0.292 97 I C 0.251 176.321 176.117 -0.079 0.000 0.998 97 I CA 0.236 61.473 61.300 -0.106 0.000 1.267 97 I CB 1.798 39.742 38.000 -0.094 0.000 1.386 97 I HN 0.666 nan 8.210 nan 0.000 0.476 98 T N 4.723 119.177 114.554 -0.166 0.000 2.894 98 T HA 0.494 4.839 4.350 -0.008 0.000 0.309 98 T C -2.013 172.583 174.700 -0.174 0.000 1.208 98 T CA -0.437 61.634 62.100 -0.048 0.000 1.016 98 T CB 0.901 69.783 68.868 0.023 0.000 1.192 98 T HN 0.397 nan 8.240 nan 0.000 0.491 99 W N 1.671 123.052 121.300 0.135 0.000 2.573 99 W HA 0.644 5.299 4.660 -0.009 0.000 0.326 99 W C 0.345 176.977 176.519 0.188 0.000 1.049 99 W CA -0.447 56.990 57.345 0.153 0.000 1.220 99 W CB 2.007 31.573 29.460 0.177 0.000 1.373 99 W HN 0.602 nan 8.180 nan 0.000 0.507 100 T N 1.433 116.242 114.554 0.425 0.000 2.893 100 T HA 0.873 5.219 4.350 -0.008 0.000 0.291 100 T C -1.059 173.849 174.700 0.346 0.000 1.028 100 T CA -0.495 61.799 62.100 0.323 0.000 0.995 100 T CB 1.067 70.070 68.868 0.224 0.000 1.051 100 T HN 0.717 nan 8.240 nan 0.000 0.470 101 A N 3.022 126.026 122.820 0.307 0.000 2.608 101 A HA 0.805 5.121 4.320 -0.008 0.000 0.292 101 A C -1.780 175.964 177.584 0.267 0.000 1.066 101 A CA -0.794 51.426 52.037 0.304 0.000 0.676 101 A CB 1.905 21.119 19.000 0.355 0.000 1.277 101 A HN 0.897 nan 8.150 nan 0.000 0.413 102 Q N -0.008 119.901 119.800 0.181 0.000 2.435 102 Q HA 0.614 4.949 4.340 -0.008 0.000 0.282 102 Q C -0.600 175.404 176.000 0.008 0.000 1.020 102 Q CA -0.102 55.699 55.803 -0.004 0.000 0.820 102 Q CB 0.891 29.572 28.738 -0.094 0.000 1.436 102 Q HN 1.348 nan 8.270 nan 0.000 0.395 103 T N -0.826 113.630 114.554 -0.163 0.000 2.849 103 T HA 0.616 4.961 4.350 -0.008 0.000 0.284 103 T C 0.503 175.096 174.700 -0.178 0.000 1.004 103 T CA -0.505 61.462 62.100 -0.222 0.000 1.021 103 T CB 0.071 68.648 68.868 -0.484 0.000 1.013 103 T HN 0.432 nan 8.240 nan 0.000 0.527 104 F N -0.174 119.844 119.950 0.114 0.000 2.403 104 F HA 0.478 4.999 4.527 -0.010 0.000 0.320 104 F C 0.754 176.593 175.800 0.066 0.000 1.176 104 F CA -1.728 56.337 58.000 0.109 0.000 1.206 104 F CB 0.172 39.300 39.000 0.214 0.000 1.235 104 F HN 0.816 nan 8.300 nan 0.000 0.565 105 K N 1.415 122.034 120.400 0.364 0.000 2.270 105 K HA 0.301 4.616 4.320 -0.008 0.000 0.276 105 K C -1.037 175.911 176.600 0.580 0.000 1.023 105 K CA -0.387 56.053 56.287 0.255 0.000 0.955 105 K CB 0.753 33.308 32.500 0.092 0.000 0.975 105 K HN 0.959 nan 8.250 nan 0.000 0.471 106 H N 1.629 120.980 119.070 0.469 0.000 3.112 106 H HA -0.033 4.522 4.556 -0.002 0.000 0.347 106 H C 0.063 175.627 175.328 0.393 0.000 1.188 106 H CA -0.358 56.009 56.048 0.531 0.000 1.240 106 H CB 1.916 32.180 29.762 0.836 0.000 1.920 106 H HN 0.851 nan 8.280 nan 0.000 0.535 107 Q N 2.289 122.115 119.800 0.043 0.000 2.297 107 Q HA -0.034 4.301 4.340 -0.008 0.000 0.208 107 Q C 1.597 177.703 176.000 0.176 0.000 0.981 107 Q CA 1.657 57.523 55.803 0.104 0.000 0.876 107 Q CB -0.025 28.701 28.738 -0.020 0.000 0.921 107 Q HN 0.490 nan 8.270 nan 0.000 0.446 108 A N 0.576 123.582 122.820 0.310 0.000 2.019 108 A HA -0.092 4.223 4.320 -0.008 0.000 0.219 108 A C 1.507 178.911 177.584 -0.299 0.000 1.164 108 A CA 0.985 52.994 52.037 -0.046 0.000 0.644 108 A CB -0.705 18.122 19.000 -0.288 0.000 0.805 108 A HN 0.470 nan 8.150 nan 0.000 0.449 109 F N 0.475 120.385 119.950 -0.068 0.000 2.558 109 F HA -0.047 4.473 4.527 -0.011 0.000 0.298 109 F C 1.928 177.667 175.800 -0.102 0.000 1.119 109 F CA 0.792 58.722 58.000 -0.117 0.000 1.451 109 F CB -0.390 38.540 39.000 -0.116 0.000 1.091 109 F HN 0.179 nan 8.300 nan 0.000 0.563 110 N N 0.814 119.583 118.700 0.115 0.000 2.205 110 N HA -0.214 4.521 4.740 -0.008 0.000 0.186 110 N C 1.802 177.268 175.510 -0.073 0.000 1.015 110 N CA 1.063 54.101 53.050 -0.020 0.000 0.862 110 N CB -0.430 38.112 38.487 0.092 0.000 0.986 110 N HN 0.279 nan 8.380 nan 0.000 0.429 111 K N 0.636 121.027 120.400 -0.015 0.000 2.074 111 K HA -0.091 4.225 4.320 -0.008 0.000 0.209 111 K C 1.823 178.505 176.600 0.138 0.000 1.048 111 K CA 0.999 57.301 56.287 0.026 0.000 0.926 111 K CB -0.099 32.397 32.500 -0.007 0.000 0.713 111 K HN 0.140 nan 8.250 nan 0.000 0.444 112 L N -0.255 121.037 121.223 0.115 0.000 2.049 112 L HA -0.049 4.286 4.340 -0.008 0.000 0.203 112 L C 2.546 179.417 176.870 0.001 0.000 1.074 112 L CA 1.014 55.899 54.840 0.076 0.000 0.749 112 L CB -0.404 41.661 42.059 0.011 0.000 0.907 112 L HN 0.250 nan 8.230 nan 0.000 0.439 113 A N 0.055 122.761 122.820 -0.191 0.000 1.972 113 A HA -0.219 4.096 4.320 -0.008 0.000 0.219 113 A C 1.859 179.277 177.584 -0.276 0.000 1.169 113 A CA 1.844 53.655 52.037 -0.377 0.000 0.635 113 A CB -0.880 17.415 19.000 -1.177 0.000 0.810 113 A HN 0.553 nan 8.150 nan 0.000 0.446 114 N N -0.471 118.082 118.700 -0.245 0.000 2.520 114 N HA -0.001 4.735 4.740 -0.008 0.000 0.185 114 N C 1.110 176.502 175.510 -0.197 0.000 1.068 114 N CA 0.533 53.479 53.050 -0.173 0.000 0.911 114 N CB -0.146 38.269 38.487 -0.121 0.000 0.961 114 N HN 0.459 nan 8.380 nan 0.000 0.446 115 L N -1.195 119.871 121.223 -0.261 0.000 2.477 115 L HA 0.130 4.465 4.340 -0.008 0.000 0.220 115 L C 0.750 177.171 176.870 -0.749 0.000 1.106 115 L CA 0.457 54.966 54.840 -0.552 0.000 0.851 115 L CB 0.162 41.751 42.059 -0.784 0.000 0.994 115 L HN 0.109 nan 8.230 nan 0.000 0.462 116 F N -1.228 118.595 119.950 -0.211 0.000 2.463 116 F HA 0.252 4.773 4.527 -0.010 0.000 0.271 116 F C 0.915 176.641 175.800 -0.123 0.000 0.888 116 F CA -0.618 57.276 58.000 -0.176 0.000 1.149 116 F CB 0.312 39.206 39.000 -0.178 0.000 1.071 116 F HN -0.340 nan 8.300 nan 0.000 0.802 117 I N 3.431 124.055 120.570 0.089 0.000 2.421 117 I HA 0.159 4.324 4.170 -0.008 0.000 0.291 117 I C -0.515 175.622 176.117 0.033 0.000 1.089 117 I CA 0.042 61.380 61.300 0.062 0.000 1.354 117 I CB -0.249 37.800 38.000 0.081 0.000 1.413 117 I HN -0.188 nan 8.210 nan 0.000 0.513 118 V N 7.250 127.185 119.914 0.034 0.000 2.349 118 V HA 0.340 4.455 4.120 -0.008 0.000 0.284 118 V C 0.034 176.151 176.094 0.038 0.000 1.014 118 V CA -0.828 61.486 62.300 0.023 0.000 0.826 118 V CB 0.981 32.801 31.823 -0.005 0.000 1.009 118 V HN 0.805 nan 8.190 nan 0.000 0.431 119 N N 5.549 124.278 118.700 0.048 0.000 2.648 119 N HA -0.192 4.544 4.740 -0.008 0.000 0.265 119 N C 0.822 176.364 175.510 0.053 0.000 1.100 119 N CA 0.973 54.050 53.050 0.045 0.000 0.715 119 N CB -0.761 37.745 38.487 0.031 0.000 0.881 119 N HN 0.928 nan 8.380 nan 0.000 0.548 120 N N -1.330 117.411 118.700 0.069 0.000 1.961 120 N HA -0.249 4.486 4.740 -0.008 0.000 0.215 120 N C 0.255 175.818 175.510 0.087 0.000 0.579 120 N CA 2.111 55.206 53.050 0.074 0.000 4.210 120 N CB -0.708 37.811 38.487 0.052 0.000 0.734 120 N HN 0.736 nan 8.380 nan 0.000 0.239 121 K N 2.652 123.095 120.400 0.072 0.000 2.249 121 K HA 0.166 4.481 4.320 -0.008 0.000 0.280 121 K C 0.087 176.736 176.600 0.082 0.000 1.033 121 K CA -0.259 56.073 56.287 0.075 0.000 0.946 121 K CB 0.726 33.263 32.500 0.061 0.000 1.005 121 K HN 0.162 nan 8.250 nan 0.000 0.469 122 K N 2.890 123.349 120.400 0.099 0.000 2.322 122 K HA 0.063 4.378 4.320 -0.008 0.000 0.283 122 K C -0.626 176.026 176.600 0.086 0.000 1.042 122 K CA -0.035 56.316 56.287 0.107 0.000 0.958 122 K CB 0.632 33.208 32.500 0.127 0.000 0.984 122 K HN 0.781 nan 8.250 nan 0.000 0.473 123 T N 0.895 115.485 114.554 0.059 0.000 2.864 123 T HA 0.553 4.899 4.350 -0.008 0.000 0.289 123 T C -0.415 174.252 174.700 -0.054 0.000 1.082 123 T CA -1.061 61.040 62.100 0.002 0.000 1.009 123 T CB 1.050 69.911 68.868 -0.011 0.000 1.234 123 T HN 0.291 nan 8.240 nan 0.000 0.526 124 I N 2.449 122.944 120.570 -0.125 0.000 2.418 124 I HA 0.435 4.600 4.170 -0.008 0.000 0.287 124 I C -2.260 173.735 176.117 -0.202 0.000 1.008 124 I CA -2.633 58.545 61.300 -0.203 0.000 1.104 124 I CB 1.139 38.988 38.000 -0.253 0.000 1.264 124 I HN 0.587 nan 8.210 nan 0.000 0.438 125 P HA 0.170 nan 4.420 nan 0.000 0.272 125 P C 0.590 177.741 177.300 -0.249 0.000 1.223 125 P CA -0.156 62.797 63.100 -0.245 0.000 0.784 125 P CB 1.171 32.709 31.700 -0.270 0.000 0.923 126 N N 2.231 120.748 118.700 -0.305 0.000 2.037 126 N HA -0.192 4.543 4.740 -0.008 0.000 0.196 126 N C 0.348 175.696 175.510 -0.271 0.000 1.034 126 N CA 1.635 54.402 53.050 -0.472 0.000 0.861 126 N CB -0.273 37.972 38.487 -0.403 0.000 1.039 126 N HN 0.332 nan 8.380 nan 0.000 0.427 127 N N 0.446 119.068 118.700 -0.131 0.000 2.806 127 N HA 0.083 4.818 4.740 -0.008 0.000 0.315 127 N C 0.363 175.889 175.510 0.027 0.000 1.738 127 N CA -0.179 52.851 53.050 -0.033 0.000 0.993 127 N CB 0.819 39.293 38.487 -0.023 0.000 1.324 127 N HN 0.219 nan 8.380 nan 0.000 0.493 128 L N 0.360 121.587 121.223 0.006 0.000 2.044 128 L HA -0.005 4.330 4.340 -0.008 0.000 0.205 128 L C 1.767 178.721 176.870 0.139 0.000 1.075 128 L CA 1.580 56.446 54.840 0.042 0.000 0.747 128 L CB -0.196 41.786 42.059 -0.129 0.000 0.903 128 L HN 0.013 nan 8.230 nan 0.000 0.435 129 V N -0.181 119.809 119.914 0.126 0.000 2.343 129 V HA -0.256 3.860 4.120 -0.008 0.000 0.247 129 V C 2.516 178.695 176.094 0.142 0.000 1.051 129 V CA 1.898 64.317 62.300 0.198 0.000 1.036 129 V CB -0.720 31.264 31.823 0.268 0.000 0.654 129 V HN 0.447 nan 8.190 nan 0.000 0.451 130 E N 0.570 120.811 120.200 0.068 0.000 2.110 130 E HA -0.146 4.200 4.350 -0.008 0.000 0.193 130 E C 1.993 178.560 176.600 -0.056 0.000 0.988 130 E CA 1.359 57.750 56.400 -0.016 0.000 0.804 130 E CB -0.198 29.492 29.700 -0.016 0.000 0.745 130 E HN 0.574 nan 8.360 nan 0.000 0.458 131 N N -1.431 117.234 118.700 -0.058 0.000 2.432 131 N HA 0.026 4.761 4.740 -0.008 0.000 0.174 131 N C 0.807 176.073 175.510 -0.406 0.000 1.037 131 N CA 0.766 53.650 53.050 -0.277 0.000 0.892 131 N CB 0.279 38.519 38.487 -0.413 0.000 1.049 131 N HN 0.244 nan 8.380 nan 0.000 0.442 132 Y N -0.033 120.298 120.300 0.052 0.000 2.512 132 Y HA 0.358 4.904 4.550 -0.007 0.000 0.268 132 Y C 0.404 176.368 175.900 0.108 0.000 1.102 132 Y CA -0.656 57.500 58.100 0.093 0.000 1.261 132 Y CB 0.467 38.961 38.460 0.057 0.000 1.250 132 Y HN -0.136 nan 8.280 nan 0.000 0.506 133 L N 2.505 123.890 121.223 0.272 0.000 2.418 133 L HA 0.240 4.575 4.340 -0.008 0.000 0.274 133 L C 0.497 177.591 176.870 0.374 0.000 1.135 133 L CA 0.320 55.338 54.840 0.297 0.000 0.870 133 L CB 0.332 42.614 42.059 0.373 0.000 1.154 133 L HN 0.218 nan 8.230 nan 0.000 0.462 134 T N 1.515 116.233 114.554 0.274 0.000 2.938 134 T HA 0.526 4.871 4.350 -0.008 0.000 0.285 134 T C -2.014 172.758 174.700 0.121 0.000 1.028 134 T CA -1.851 60.401 62.100 0.253 0.000 1.005 134 T CB 1.346 70.296 68.868 0.138 0.000 1.157 134 T HN 0.297 nan 8.240 nan 0.000 0.550 135 P HA -0.103 nan 4.420 nan 0.000 0.216 135 P C 1.689 178.867 177.300 -0.204 0.000 1.150 135 P CA 1.134 64.195 63.100 -0.066 0.000 0.843 135 P CB -0.035 31.738 31.700 0.121 0.000 0.787 136 M N -1.024 118.314 119.600 -0.435 0.000 2.175 136 M HA -0.120 4.355 4.480 -0.008 0.000 0.264 136 M C 1.764 177.983 176.300 -0.134 0.000 1.063 136 M CA 1.708 56.539 55.300 -0.781 0.000 1.119 136 M CB -0.187 31.920 32.600 -0.821 0.000 1.377 136 M HN -0.138 nan 8.290 nan 0.000 0.415 137 S N 0.871 116.555 115.700 -0.026 0.000 2.368 137 S HA -0.134 4.331 4.470 -0.008 0.000 0.224 137 S C 1.629 176.377 174.600 0.247 0.000 1.029 137 S CA 1.122 59.389 58.200 0.113 0.000 0.988 137 S CB -0.463 62.801 63.200 0.108 0.000 0.838 137 S HN 0.463 nan 8.310 nan 0.000 0.462 138 L N 1.675 122.989 121.223 0.152 0.000 2.141 138 L HA 0.066 4.401 4.340 -0.008 0.000 0.209 138 L C 2.319 179.282 176.870 0.156 0.000 1.094 138 L CA 1.414 56.365 54.840 0.185 0.000 0.763 138 L CB -0.825 41.141 42.059 -0.155 0.000 0.908 138 L HN 0.260 nan 8.230 nan 0.000 0.437 139 A N -1.415 121.440 122.820 0.059 0.000 1.873 139 A HA -0.213 4.102 4.320 -0.008 0.000 0.215 139 A C 2.090 179.760 177.584 0.144 0.000 1.186 139 A CA 1.716 53.775 52.037 0.038 0.000 0.616 139 A CB -1.005 17.993 19.000 -0.003 0.000 0.823 139 A HN 0.490 nan 8.150 nan 0.000 0.442 140 Y N -2.422 117.997 120.300 0.199 0.000 2.314 140 Y HA -0.179 4.367 4.550 -0.007 0.000 0.293 140 Y C 2.171 178.304 175.900 0.389 0.000 1.129 140 Y CA 1.166 59.441 58.100 0.291 0.000 1.201 140 Y CB -0.372 38.242 38.460 0.256 0.000 0.999 140 Y HN 0.625 nan 8.280 nan 0.000 0.541 141 W N 0.046 121.537 121.300 0.318 0.000 2.363 141 W HA -0.263 4.394 4.660 -0.006 0.000 0.296 141 W C 2.111 178.782 176.519 0.253 0.000 1.212 141 W CA 1.150 58.659 57.345 0.274 0.000 1.260 141 W CB -1.168 28.442 29.460 0.250 0.000 1.131 141 W HN 0.161 nan 8.180 nan 0.000 0.530 142 F N 0.874 120.915 119.950 0.151 0.000 2.146 142 F HA -0.162 4.360 4.527 -0.008 0.000 0.298 142 F C 2.309 178.093 175.800 -0.027 0.000 1.096 142 F CA 2.303 60.305 58.000 0.004 0.000 1.275 142 F CB -0.593 38.442 39.000 0.058 0.000 1.008 142 F HN -0.243 nan 8.300 nan 0.000 0.480 143 M N -0.022 119.507 119.600 -0.120 0.000 2.374 143 M HA -0.157 4.318 4.480 -0.008 0.000 0.264 143 M C 1.119 177.213 176.300 -0.345 0.000 1.067 143 M CA 1.315 56.358 55.300 -0.428 0.000 1.103 143 M CB -0.425 31.867 32.600 -0.514 0.000 1.402 143 M HN 0.120 nan 8.290 nan 0.000 0.444 144 D N 0.331 120.757 120.400 0.043 0.000 2.214 144 D HA -0.061 4.574 4.640 -0.008 0.000 0.217 144 D C 1.166 177.554 176.300 0.146 0.000 0.973 144 D CA 1.136 55.302 54.000 0.277 0.000 0.880 144 D CB -0.063 41.052 40.800 0.525 0.000 1.031 144 D HN 0.177 nan 8.370 nan 0.000 0.468 145 D N -0.344 120.122 120.400 0.110 0.000 2.379 145 D HA 0.189 4.825 4.640 -0.008 0.000 0.208 145 D C 0.909 177.133 176.300 -0.127 0.000 1.065 145 D CA 0.087 54.113 54.000 0.043 0.000 0.848 145 D CB 0.230 41.133 40.800 0.171 0.000 0.949 145 D HN 0.038 nan 8.370 nan 0.000 0.509 146 G N -0.383 108.214 108.800 -0.338 0.000 2.569 146 G HA2 0.506 4.462 3.960 -0.008 0.000 0.249 146 G HA3 0.506 4.462 3.960 -0.008 0.000 0.249 146 G C 0.362 175.011 174.900 -0.418 0.000 1.216 146 G CA 0.266 45.056 45.100 -0.516 0.000 0.845 146 G HN 0.250 nan 8.290 nan 0.000 0.568 147 G N -0.439 108.276 108.800 -0.142 0.000 2.430 147 G HA2 0.497 4.453 3.960 -0.008 0.000 0.300 147 G HA3 0.497 4.453 3.960 -0.008 0.000 0.300 147 G C -0.991 173.946 174.900 0.062 0.000 1.330 147 G CA -0.957 44.148 45.100 0.008 0.000 0.813 147 G HN 0.667 nan 8.290 nan 0.000 0.487 148 K N -0.397 119.947 120.400 -0.094 0.000 2.090 148 K HA 0.265 4.580 4.320 -0.008 0.000 0.250 148 K C 0.331 176.892 176.600 -0.066 0.000 1.004 148 K CA -0.879 55.208 56.287 -0.333 0.000 0.919 148 K CB 1.996 33.904 32.500 -0.987 0.000 1.045 148 K HN 0.602 nan 8.250 nan 0.000 0.471 149 W N 1.143 122.346 121.300 -0.162 0.000 2.588 149 W HA 0.034 4.689 4.660 -0.008 0.000 0.277 149 W C -0.384 176.131 176.519 -0.007 0.000 1.221 149 W CA 0.766 58.118 57.345 0.010 0.000 1.355 149 W CB 0.639 30.174 29.460 0.125 0.000 1.083 149 W HN 0.477 nan 8.180 nan 0.000 0.581 150 D N 0.161 120.499 120.400 -0.102 0.000 2.453 150 D HA 0.124 4.759 4.640 -0.008 0.000 0.238 150 D C -0.509 175.663 176.300 -0.212 0.000 1.088 150 D CA -0.538 53.377 54.000 -0.142 0.000 0.854 150 D CB 0.329 41.124 40.800 -0.007 0.000 1.076 150 D HN -0.063 nan 8.370 nan 0.000 0.533 151 Y N 1.242 121.498 120.300 -0.075 0.000 2.466 151 Y HA 0.175 4.720 4.550 -0.008 0.000 0.272 151 Y C 0.928 176.808 175.900 -0.034 0.000 1.169 151 Y CA -0.399 57.676 58.100 -0.040 0.000 1.285 151 Y CB 0.188 38.622 38.460 -0.043 0.000 1.078 151 Y HN 0.219 nan 8.280 nan 0.000 0.523 152 N N 2.371 121.108 118.700 0.062 0.000 2.447 152 N HA -0.062 4.673 4.740 -0.008 0.000 0.263 152 N C 0.096 175.618 175.510 0.020 0.000 1.226 152 N CA 0.191 53.260 53.050 0.032 0.000 0.906 152 N CB 0.626 39.117 38.487 0.007 0.000 1.060 152 N HN 0.229 nan 8.380 nan 0.000 0.468 153 K N 2.562 122.976 120.400 0.024 0.000 2.484 153 K HA -0.101 4.214 4.320 -0.008 0.000 0.280 153 K C -0.432 176.169 176.600 0.003 0.000 1.013 153 K CA 0.332 56.629 56.287 0.016 0.000 1.029 153 K CB -0.083 32.427 32.500 0.017 0.000 0.902 153 K HN 0.645 nan 8.250 nan 0.000 0.481 154 N N 1.788 120.485 118.700 -0.005 0.000 2.469 154 N HA -0.190 4.546 4.740 -0.008 0.000 0.283 154 N C -1.709 173.791 175.510 -0.017 0.000 1.326 154 N CA 0.375 53.417 53.050 -0.013 0.000 0.646 154 N CB -0.411 38.072 38.487 -0.007 0.000 0.894 154 N HN 0.460 nan 8.380 nan 0.000 0.533 155 S N 0.053 115.734 115.700 -0.031 0.000 2.575 155 S HA 0.488 4.953 4.470 -0.008 0.000 0.278 155 S C 1.104 175.674 174.600 -0.050 0.000 1.139 155 S CA 0.003 58.184 58.200 -0.032 0.000 0.954 155 S CB 1.540 64.719 63.200 -0.034 0.000 1.054 155 S HN 0.420 nan 8.310 nan 0.000 0.483 156 T N 1.433 115.964 114.554 -0.038 0.000 3.023 156 T HA 0.040 4.385 4.350 -0.008 0.000 0.266 156 T C 0.735 175.392 174.700 -0.072 0.000 1.093 156 T CA 0.544 62.613 62.100 -0.052 0.000 1.129 156 T CB -0.619 68.231 68.868 -0.029 0.000 0.899 156 T HN 0.537 nan 8.240 nan 0.000 0.491 157 N N 2.186 120.860 118.700 -0.043 0.000 2.427 157 N HA 0.056 4.791 4.740 -0.008 0.000 0.269 157 N C 0.230 175.665 175.510 -0.125 0.000 1.235 157 N CA -0.003 53.026 53.050 -0.035 0.000 0.934 157 N CB 0.386 38.917 38.487 0.073 0.000 1.121 157 N HN 0.123 nan 8.380 nan 0.000 0.480 158 K N 1.672 121.939 120.400 -0.223 0.000 2.675 158 K HA 0.155 4.471 4.320 -0.008 0.000 0.213 158 K C -0.361 176.024 176.600 -0.358 0.000 1.074 158 K CA -0.194 55.816 56.287 -0.462 0.000 1.172 158 K CB 0.006 32.017 32.500 -0.815 0.000 0.927 158 K HN 0.382 nan 8.250 nan 0.000 0.471 159 S N 1.593 117.186 115.700 -0.179 0.000 2.548 159 S HA 0.303 4.768 4.470 -0.008 0.000 0.277 159 S C 0.498 175.005 174.600 -0.155 0.000 1.315 159 S CA -0.410 57.665 58.200 -0.209 0.000 1.050 159 S CB 0.827 63.922 63.200 -0.176 0.000 0.918 159 S HN 0.124 nan 8.310 nan 0.000 0.497 160 I N 3.020 123.424 120.570 -0.277 0.000 2.488 160 I HA 0.470 4.636 4.170 -0.008 0.000 0.299 160 I C -0.071 175.922 176.117 -0.207 0.000 0.984 160 I CA -0.567 60.606 61.300 -0.211 0.000 1.250 160 I CB 1.323 39.048 38.000 -0.458 0.000 1.389 160 I HN 0.255 nan 8.210 nan 0.000 0.488 161 V N 6.329 126.224 119.914 -0.032 0.000 2.638 161 V HA 0.433 4.548 4.120 -0.008 0.000 0.306 161 V C -0.277 175.802 176.094 -0.024 0.000 1.052 161 V CA -0.595 61.720 62.300 0.025 0.000 0.885 161 V CB 2.600 34.561 31.823 0.229 0.000 0.999 161 V HN 0.433 nan 8.190 nan 0.000 0.424 162 L N 4.646 125.820 121.223 -0.083 0.000 2.294 162 L HA 0.498 4.833 4.340 -0.008 0.000 0.283 162 L C 0.222 177.080 176.870 -0.018 0.000 1.015 162 L CA -0.424 54.335 54.840 -0.135 0.000 0.831 162 L CB 1.190 43.025 42.059 -0.373 0.000 1.217 162 L HN 0.562 nan 8.230 nan 0.000 0.420 163 N N 2.449 121.152 118.700 0.005 0.000 2.406 163 N HA 0.038 4.773 4.740 -0.008 0.000 0.269 163 N C 0.551 176.062 175.510 0.003 0.000 1.210 163 N CA 0.091 53.154 53.050 0.020 0.000 0.966 163 N CB 0.867 39.363 38.487 0.015 0.000 1.293 163 N HN 0.583 nan 8.380 nan 0.000 0.491 164 T N -1.156 113.390 114.554 -0.013 0.000 3.269 164 T HA 0.147 4.492 4.350 -0.008 0.000 0.269 164 T C 1.025 175.561 174.700 -0.274 0.000 0.993 164 T CA -0.440 61.573 62.100 -0.146 0.000 0.909 164 T CB 0.246 69.204 68.868 0.150 0.000 1.115 164 T HN 0.088 nan 8.240 nan 0.000 0.543 165 Q N 1.625 121.304 119.800 -0.203 0.000 2.368 165 Q HA -0.072 4.263 4.340 -0.008 0.000 0.210 165 Q C 2.415 178.290 176.000 -0.208 0.000 0.982 165 Q CA 1.604 57.301 55.803 -0.176 0.000 0.884 165 Q CB -0.249 28.428 28.738 -0.101 0.000 0.933 165 Q HN 0.821 nan 8.270 nan 0.000 0.460 166 S N -0.938 114.566 115.700 -0.327 0.000 2.436 166 S HA 0.017 4.482 4.470 -0.008 0.000 0.228 166 S C 0.507 175.064 174.600 -0.072 0.000 1.014 166 S CA -0.139 57.918 58.200 -0.237 0.000 0.950 166 S CB -0.207 62.822 63.200 -0.284 0.000 0.784 166 S HN 0.233 nan 8.310 nan 0.000 0.504 167 F N 3.091 123.040 119.950 -0.001 0.000 2.378 167 F HA 0.388 4.910 4.527 -0.008 0.000 0.319 167 F C 1.529 177.300 175.800 -0.049 0.000 1.155 167 F CA -0.829 57.176 58.000 0.009 0.000 1.157 167 F CB 0.447 39.480 39.000 0.054 0.000 1.252 167 F HN 0.034 nan 8.300 nan 0.000 0.550 168 T N -1.871 112.813 114.554 0.217 0.000 2.813 168 T HA 0.120 4.466 4.350 -0.008 0.000 0.297 168 T C 0.694 175.454 174.700 0.101 0.000 1.036 168 T CA -0.393 61.784 62.100 0.129 0.000 1.044 168 T CB 0.475 69.448 68.868 0.176 0.000 0.993 168 T HN 0.429 nan 8.240 nan 0.000 0.535 169 F N 0.028 120.063 119.950 0.142 0.000 2.216 169 F HA 0.042 4.564 4.527 -0.008 0.000 0.300 169 F C 2.689 178.551 175.800 0.104 0.000 1.085 169 F CA 1.593 59.666 58.000 0.122 0.000 1.326 169 F CB -0.316 38.736 39.000 0.087 0.000 1.027 169 F HN 0.811 nan 8.300 nan 0.000 0.497 170 E N 0.579 120.940 120.200 0.268 0.000 2.047 170 E HA -0.222 4.124 4.350 -0.008 0.000 0.191 170 E C 1.985 178.710 176.600 0.208 0.000 0.987 170 E CA 1.497 57.997 56.400 0.166 0.000 0.799 170 E CB -0.078 29.730 29.700 0.181 0.000 0.752 170 E HN 0.458 nan 8.360 nan 0.000 0.449 171 E N -0.166 120.180 120.200 0.243 0.000 2.085 171 E HA -0.182 4.164 4.350 -0.008 0.000 0.194 171 E C 2.170 178.913 176.600 0.238 0.000 0.994 171 E CA 1.457 57.996 56.400 0.231 0.000 0.801 171 E CB 0.090 29.855 29.700 0.109 0.000 0.743 171 E HN 0.155 nan 8.360 nan 0.000 0.453 172 V N 0.975 121.042 119.914 0.254 0.000 2.427 172 V HA -0.227 3.888 4.120 -0.008 0.000 0.248 172 V C 2.184 178.422 176.094 0.240 0.000 1.051 172 V CA 1.829 64.302 62.300 0.288 0.000 1.048 172 V CB -0.382 31.597 31.823 0.260 0.000 0.666 172 V HN 0.180 nan 8.190 nan 0.000 0.456 173 E N -0.428 119.876 120.200 0.174 0.000 2.085 173 E HA -0.216 4.129 4.350 -0.008 0.000 0.194 173 E C 2.002 178.633 176.600 0.053 0.000 0.994 173 E CA 1.677 58.124 56.400 0.079 0.000 0.801 173 E CB -0.359 29.318 29.700 -0.038 0.000 0.743 173 E HN 0.740 nan 8.360 nan 0.000 0.453 174 Y N -0.383 119.995 120.300 0.131 0.000 2.293 174 Y HA -0.105 4.441 4.550 -0.007 0.000 0.291 174 Y C 1.970 177.945 175.900 0.126 0.000 1.137 174 Y CA 0.644 58.806 58.100 0.104 0.000 1.202 174 Y CB 0.081 38.581 38.460 0.067 0.000 0.990 174 Y HN 0.044 nan 8.280 nan 0.000 0.537 175 L N -1.332 120.078 121.223 0.311 0.000 2.093 175 L HA -0.192 4.143 4.340 -0.008 0.000 0.208 175 L C 2.179 179.240 176.870 0.318 0.000 1.085 175 L CA 0.580 55.609 54.840 0.314 0.000 0.755 175 L CB -0.610 41.676 42.059 0.378 0.000 0.904 175 L HN 0.073 nan 8.230 nan 0.000 0.435 176 V N 0.011 120.086 119.914 0.268 0.000 2.427 176 V HA -0.295 3.821 4.120 -0.008 0.000 0.248 176 V C 2.564 178.776 176.094 0.197 0.000 1.051 176 V CA 1.687 64.121 62.300 0.223 0.000 1.048 176 V CB -0.503 31.435 31.823 0.193 0.000 0.666 176 V HN 0.424 nan 8.190 nan 0.000 0.456 177 K N 0.177 120.688 120.400 0.185 0.000 2.063 177 K HA -0.174 4.141 4.320 -0.008 0.000 0.208 177 K C 2.140 178.836 176.600 0.160 0.000 1.048 177 K CA 1.701 58.084 56.287 0.160 0.000 0.928 177 K CB -0.532 32.073 32.500 0.175 0.000 0.713 177 K HN 0.522 nan 8.250 nan 0.000 0.442 178 G N 0.862 109.778 108.800 0.193 0.000 2.402 178 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.216 178 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.216 178 G C 1.343 176.370 174.900 0.213 0.000 1.162 178 G CA 0.380 45.585 45.100 0.176 0.000 0.777 178 G HN 0.140 nan 8.290 nan 0.000 0.539 179 L N 0.389 121.795 121.223 0.304 0.000 2.083 179 L HA 0.057 4.392 4.340 -0.008 0.000 0.209 179 L C 2.949 179.986 176.870 0.279 0.000 1.083 179 L CA 1.294 56.365 54.840 0.385 0.000 0.752 179 L CB -0.466 41.789 42.059 0.327 0.000 0.899 179 L HN 0.141 nan 8.230 nan 0.000 0.433 180 R N -0.935 119.678 120.500 0.188 0.000 2.090 180 R HA -0.082 4.253 4.340 -0.008 0.000 0.228 180 R C 1.882 178.241 176.300 0.098 0.000 1.110 180 R CA 1.217 57.399 56.100 0.136 0.000 0.973 180 R CB -0.248 30.122 30.300 0.117 0.000 0.869 180 R HN 0.431 nan 8.270 nan 0.000 0.440 181 N N 0.430 119.172 118.700 0.071 0.000 2.278 181 N HA -0.089 4.647 4.740 -0.008 0.000 0.181 181 N C 1.517 176.990 175.510 -0.062 0.000 1.023 181 N CA 0.971 54.030 53.050 0.015 0.000 0.862 181 N CB -0.024 38.472 38.487 0.014 0.000 1.003 181 N HN 0.123 nan 8.380 nan 0.000 0.431 182 K N -0.342 119.960 120.400 -0.164 0.000 2.116 182 K HA 0.087 4.402 4.320 -0.008 0.000 0.203 182 K C 0.412 176.661 176.600 -0.586 0.000 1.052 182 K CA 0.879 56.880 56.287 -0.477 0.000 0.952 182 K CB 0.112 32.135 32.500 -0.795 0.000 0.729 182 K HN 0.078 nan 8.250 nan 0.000 0.446 183 F N 0.769 120.767 119.950 0.081 0.000 2.688 183 F HA 0.222 4.744 4.527 -0.009 0.000 0.310 183 F C -0.165 175.676 175.800 0.068 0.000 1.098 183 F CA -0.676 57.370 58.000 0.077 0.000 1.228 183 F CB 0.862 39.924 39.000 0.103 0.000 1.042 183 F HN -0.105 nan 8.300 nan 0.000 0.557 184 Q N 0.839 120.737 119.800 0.165 0.000 2.468 184 Q HA -0.192 4.143 4.340 -0.008 0.000 0.289 184 Q C -0.651 175.426 176.000 0.128 0.000 1.299 184 Q CA 0.622 56.496 55.803 0.118 0.000 0.838 184 Q CB -2.244 26.547 28.738 0.088 0.000 1.195 184 Q HN 0.510 nan 8.270 nan 0.000 0.456 185 L N 1.020 122.336 121.223 0.155 0.000 2.289 185 L HA 0.323 4.659 4.340 -0.008 0.000 0.285 185 L C 1.098 178.014 176.870 0.077 0.000 1.049 185 L CA -0.424 54.485 54.840 0.116 0.000 0.804 185 L CB 0.889 43.031 42.059 0.138 0.000 1.195 185 L HN 0.013 nan 8.230 nan 0.000 0.428 186 N N 3.847 122.571 118.700 0.040 0.000 2.605 186 N HA 0.157 4.892 4.740 -0.008 0.000 0.258 186 N C -1.038 174.479 175.510 0.012 0.000 1.156 186 N CA -0.226 52.854 53.050 0.050 0.000 1.008 186 N CB 0.186 38.701 38.487 0.047 0.000 1.354 186 N HN 0.676 nan 8.380 nan 0.000 0.509 187 C N 2.632 121.969 119.300 0.061 0.000 2.994 187 C HA 0.918 5.373 4.460 -0.008 0.000 0.304 187 C C -0.939 174.159 174.990 0.179 0.000 1.273 187 C CA -1.084 57.926 59.018 -0.012 0.000 1.537 187 C CB 0.491 28.186 27.740 -0.075 0.000 2.001 187 C HN 0.584 nan 8.230 nan 0.000 0.471 188 Y N -1.301 119.050 120.300 0.085 0.000 2.689 188 Y HA 0.730 5.275 4.550 -0.008 0.000 0.333 188 Y C -1.031 174.941 175.900 0.121 0.000 1.208 188 Y CA -1.545 56.614 58.100 0.098 0.000 1.055 188 Y CB 0.260 38.766 38.460 0.076 0.000 1.304 188 Y HN 0.614 nan 8.280 nan 0.000 0.455 189 V N 2.622 122.723 119.914 0.313 0.000 2.555 189 V HA 0.317 4.433 4.120 -0.008 0.000 0.286 189 V C -0.005 176.254 176.094 0.275 0.000 1.044 189 V CA -0.446 62.006 62.300 0.253 0.000 1.026 189 V CB 0.580 32.576 31.823 0.288 0.000 0.981 189 V HN 0.693 nan 8.190 nan 0.000 0.480 190 K N 3.819 124.337 120.400 0.195 0.000 2.400 190 K HA 0.646 4.961 4.320 -0.008 0.000 0.246 190 K C -1.208 175.542 176.600 0.249 0.000 0.995 190 K CA -0.977 55.426 56.287 0.193 0.000 0.840 190 K CB 2.408 34.949 32.500 0.068 0.000 1.293 190 K HN 0.398 nan 8.250 nan 0.000 0.445 191 I N 1.246 121.964 120.570 0.247 0.000 2.392 191 I HA 0.309 4.474 4.170 -0.008 0.000 0.295 191 I C -0.164 176.073 176.117 0.200 0.000 0.985 191 I CA -0.376 61.082 61.300 0.263 0.000 1.221 191 I CB 0.882 39.023 38.000 0.235 0.000 1.366 191 I HN 0.587 nan 8.210 nan 0.000 0.467 192 N N 6.296 125.094 118.700 0.165 0.000 2.519 192 N HA 0.082 4.817 4.740 -0.008 0.000 0.291 192 N C -0.668 174.891 175.510 0.082 0.000 1.107 192 N CA -0.325 52.791 53.050 0.109 0.000 0.904 192 N CB 1.243 39.787 38.487 0.095 0.000 1.500 192 N HN 0.456 nan 8.380 nan 0.000 0.510 193 K N 2.459 122.902 120.400 0.070 0.000 3.096 193 K HA -0.203 4.112 4.320 -0.008 0.000 0.266 193 K C -0.238 176.414 176.600 0.086 0.000 1.043 193 K CA 0.720 57.042 56.287 0.058 0.000 0.758 193 K CB -1.611 30.908 32.500 0.032 0.000 1.260 193 K HN 0.920 nan 8.250 nan 0.000 0.481 194 N N -0.940 117.839 118.700 0.131 0.000 2.741 194 N HA -0.202 4.533 4.740 -0.008 0.000 0.251 194 N C -0.656 175.041 175.510 0.312 0.000 1.112 194 N CA 2.043 55.216 53.050 0.206 0.000 0.750 194 N CB -0.395 38.182 38.487 0.149 0.000 1.119 194 N HN 0.568 nan 8.380 nan 0.000 0.561 195 K N -0.573 119.944 120.400 0.195 0.000 2.435 195 K HA 0.521 4.837 4.320 -0.008 0.000 0.251 195 K C -2.702 173.802 176.600 -0.161 0.000 0.954 195 K CA -1.901 54.350 56.287 -0.061 0.000 0.820 195 K CB 2.566 35.020 32.500 -0.077 0.000 1.292 195 K HN -0.179 nan 8.250 nan 0.000 0.436 196 P HA 0.270 nan 4.420 nan 0.000 0.284 196 P C -0.921 176.346 177.300 -0.055 0.000 1.253 196 P CA -0.331 62.593 63.100 -0.293 0.000 0.800 196 P CB 0.512 31.893 31.700 -0.533 0.000 0.961 197 I N -0.740 119.871 120.570 0.070 0.000 2.934 197 I HA 0.570 4.735 4.170 -0.008 0.000 0.306 197 I C -0.581 175.600 176.117 0.108 0.000 1.110 197 I CA -1.731 59.623 61.300 0.091 0.000 1.019 197 I CB 2.239 40.312 38.000 0.121 0.000 1.227 197 I HN 0.076 nan 8.210 nan 0.000 0.434 198 I N 3.838 124.455 120.570 0.078 0.000 2.297 198 I HA 0.230 4.395 4.170 -0.008 0.000 0.291 198 I C -1.064 175.022 176.117 -0.052 0.000 1.033 198 I CA -0.548 60.767 61.300 0.025 0.000 1.253 198 I CB 0.741 38.748 38.000 0.013 0.000 1.396 198 I HN 0.544 nan 8.210 nan 0.000 0.476 199 Y N 8.287 128.418 120.300 -0.281 0.000 2.350 199 Y HA 0.558 5.103 4.550 -0.008 0.000 0.340 199 Y C -0.493 175.119 175.900 -0.480 0.000 1.006 199 Y CA -0.537 57.296 58.100 -0.445 0.000 1.166 199 Y CB 0.673 38.685 38.460 -0.746 0.000 1.168 199 Y HN 0.390 nan 8.280 nan 0.000 0.502 200 I N 6.332 126.353 120.570 -0.915 0.000 2.339 200 I HA 0.171 4.336 4.170 -0.008 0.000 0.290 200 I C -0.195 175.294 176.117 -1.047 0.000 0.994 200 I CA -0.762 60.049 61.300 -0.815 0.000 1.191 200 I CB 1.099 38.695 38.000 -0.674 0.000 1.343 200 I HN 0.628 nan 8.210 nan 0.000 0.458 201 D N 3.291 123.220 120.400 -0.785 0.000 2.368 201 D HA 0.006 4.641 4.640 -0.008 0.000 0.240 201 D C 1.312 177.438 176.300 -0.291 0.000 1.169 201 D CA 0.189 53.871 54.000 -0.529 0.000 0.906 201 D CB 1.125 41.827 40.800 -0.163 0.000 1.187 201 D HN 0.565 nan 8.370 nan 0.000 0.435 202 S N 2.425 118.015 115.700 -0.182 0.000 2.474 202 S HA -0.203 4.262 4.470 -0.008 0.000 0.235 202 S C 1.960 176.553 174.600 -0.011 0.000 0.997 202 S CA 0.432 58.573 58.200 -0.098 0.000 0.949 202 S CB -0.334 62.807 63.200 -0.100 0.000 0.766 202 S HN 0.650 nan 8.310 nan 0.000 0.517 203 M N 1.591 121.182 119.600 -0.015 0.000 2.132 203 M HA -0.010 4.465 4.480 -0.008 0.000 0.263 203 M C 1.245 177.568 176.300 0.039 0.000 1.065 203 M CA 1.381 56.692 55.300 0.018 0.000 1.122 203 M CB -0.236 32.374 32.600 0.016 0.000 1.365 203 M HN 0.320 nan 8.290 nan 0.000 0.411 204 S N -0.523 115.187 115.700 0.017 0.000 2.631 204 S HA -0.031 4.435 4.470 -0.008 0.000 0.217 204 S C 1.070 175.717 174.600 0.078 0.000 0.958 204 S CA -0.265 57.957 58.200 0.036 0.000 0.920 204 S CB -0.378 62.823 63.200 0.002 0.000 0.776 204 S HN 0.557 nan 8.310 nan 0.000 0.517 205 Y N 2.522 122.799 120.300 -0.038 0.000 2.165 205 Y HA -0.142 4.404 4.550 -0.008 0.000 0.286 205 Y C 1.608 177.553 175.900 0.075 0.000 1.155 205 Y CA 1.425 59.520 58.100 -0.007 0.000 1.164 205 Y CB -0.359 38.060 38.460 -0.068 0.000 0.978 205 Y HN 0.201 nan 8.280 nan 0.000 0.513 206 L N -0.386 120.836 121.223 -0.002 0.000 2.056 206 L HA -0.218 4.117 4.340 -0.008 0.000 0.207 206 L C 2.285 179.140 176.870 -0.025 0.000 1.078 206 L CA 1.532 56.341 54.840 -0.051 0.000 0.749 206 L CB -0.456 41.623 42.059 0.033 0.000 0.901 206 L HN 0.268 nan 8.230 nan 0.000 0.433 207 I N -1.803 118.778 120.570 0.019 0.000 2.439 207 I HA -0.262 3.903 4.170 -0.008 0.000 0.251 207 I C 2.341 178.468 176.117 0.016 0.000 1.139 207 I CA 1.043 62.362 61.300 0.031 0.000 1.438 207 I CB -0.350 37.691 38.000 0.069 0.000 1.085 207 I HN 0.114 nan 8.210 nan 0.000 0.427 208 F N 0.988 120.849 119.950 -0.150 0.000 2.206 208 F HA -0.214 4.308 4.527 -0.008 0.000 0.298 208 F C 2.456 178.084 175.800 -0.288 0.000 1.090 208 F CA 1.207 59.073 58.000 -0.222 0.000 1.323 208 F CB -0.384 38.471 39.000 -0.241 0.000 1.028 208 F HN 0.007 nan 8.300 nan 0.000 0.492 209 Y N 1.209 121.233 120.300 -0.461 0.000 2.220 209 Y HA -0.158 4.388 4.550 -0.008 0.000 0.291 209 Y C 2.223 177.876 175.900 -0.411 0.000 1.129 209 Y CA 1.889 59.651 58.100 -0.564 0.000 1.161 209 Y CB -0.776 37.285 38.460 -0.665 0.000 0.997 209 Y HN 0.003 nan 8.280 nan 0.000 0.522 210 N N 0.438 118.960 118.700 -0.297 0.000 2.223 210 N HA -0.150 4.585 4.740 -0.008 0.000 0.185 210 N C 1.794 177.127 175.510 -0.295 0.000 1.016 210 N CA 1.524 54.405 53.050 -0.281 0.000 0.863 210 N CB -0.312 38.107 38.487 -0.113 0.000 0.983 210 N HN 0.430 nan 8.380 nan 0.000 0.429 211 L N 0.653 121.693 121.223 -0.304 0.000 2.179 211 L HA 0.044 4.379 4.340 -0.008 0.000 0.208 211 L C 2.043 178.765 176.870 -0.247 0.000 1.096 211 L CA 0.644 55.340 54.840 -0.241 0.000 0.779 211 L CB -0.197 41.696 42.059 -0.276 0.000 0.922 211 L HN 0.158 nan 8.230 nan 0.000 0.443 212 I N -3.700 116.595 120.570 -0.458 0.000 3.860 212 I HA 0.032 4.198 4.170 -0.008 0.000 0.319 212 I C 2.296 178.198 176.117 -0.358 0.000 1.279 212 I CA 0.177 61.258 61.300 -0.365 0.000 1.220 212 I CB -0.051 37.567 38.000 -0.637 0.000 1.027 212 I HN -0.028 nan 8.210 nan 0.000 0.428 213 K N 3.319 123.388 120.400 -0.552 0.000 2.044 213 K HA -0.053 4.262 4.320 -0.008 0.000 0.210 213 K C -0.941 175.395 176.600 -0.441 0.000 1.049 213 K CA 2.030 57.960 56.287 -0.596 0.000 0.927 213 K CB -1.805 30.270 32.500 -0.709 0.000 0.713 213 K HN 0.257 nan 8.250 nan 0.000 0.443 214 P HA 0.042 nan 4.420 nan 0.000 0.258 214 P C -0.703 175.968 177.300 -1.048 0.000 1.403 214 P CA 0.712 63.361 63.100 -0.751 0.000 0.826 214 P CB -0.144 31.028 31.700 -0.881 0.000 1.414 215 Y N -3.464 116.755 120.300 -0.136 0.000 2.710 215 Y HA 0.219 4.764 4.550 -0.007 0.000 0.278 215 Y C 0.812 176.586 175.900 -0.210 0.000 1.014 215 Y CA -0.574 57.465 58.100 -0.102 0.000 1.227 215 Y CB 0.121 38.557 38.460 -0.041 0.000 1.408 215 Y HN -0.220 nan 8.280 nan 0.000 0.580 216 L N 3.418 124.566 121.223 -0.125 0.000 2.426 216 L HA 0.269 4.604 4.340 -0.008 0.000 0.271 216 L C 0.079 176.839 176.870 -0.184 0.000 1.169 216 L CA -0.494 54.249 54.840 -0.163 0.000 0.836 216 L CB 0.743 42.717 42.059 -0.141 0.000 1.112 216 L HN 0.166 nan 8.230 nan 0.000 0.465 217 I N 0.239 120.676 120.570 -0.222 0.000 2.437 217 I HA 0.380 4.545 4.170 -0.008 0.000 0.298 217 I C -2.019 174.033 176.117 -0.108 0.000 0.984 217 I CA -2.256 58.918 61.300 -0.209 0.000 1.214 217 I CB 1.188 38.995 38.000 -0.322 0.000 1.365 217 I HN 0.339 nan 8.210 nan 0.000 0.469 218 P HA -0.212 nan 4.420 nan 0.000 0.216 218 P C 1.005 178.313 177.300 0.014 0.000 1.150 218 P CA 1.418 64.507 63.100 -0.017 0.000 0.843 218 P CB -0.053 31.638 31.700 -0.014 0.000 0.787 219 Q N -1.873 117.927 119.800 0.002 0.000 2.515 219 Q HA 0.038 4.373 4.340 -0.008 0.000 0.212 219 Q C 1.231 177.299 176.000 0.113 0.000 0.970 219 Q CA 0.821 56.650 55.803 0.044 0.000 0.941 219 Q CB -0.461 28.284 28.738 0.012 0.000 0.998 219 Q HN 0.284 nan 8.270 nan 0.000 0.518 220 M N -0.548 119.070 119.600 0.031 0.000 2.347 220 M HA 0.281 4.756 4.480 -0.008 0.000 0.324 220 M C 0.949 177.208 176.300 -0.067 0.000 1.028 220 M CA 0.119 55.381 55.300 -0.063 0.000 0.988 220 M CB 0.605 33.051 32.600 -0.256 0.000 1.528 220 M HN 0.062 nan 8.290 nan 0.000 0.550 221 M N -0.860 118.771 119.600 0.053 0.000 2.492 221 M HA -0.018 4.457 4.480 -0.008 0.000 0.262 221 M C 1.422 177.776 176.300 0.090 0.000 1.090 221 M CA 1.234 56.580 55.300 0.077 0.000 1.110 221 M CB -0.392 32.259 32.600 0.086 0.000 1.407 221 M HN 0.492 nan 8.290 nan 0.000 0.470 222 Y N -1.391 118.934 120.300 0.042 0.000 2.421 222 Y HA -0.028 4.517 4.550 -0.008 0.000 0.292 222 Y C 1.571 177.514 175.900 0.072 0.000 1.136 222 Y CA 1.155 59.282 58.100 0.046 0.000 1.255 222 Y CB -0.873 37.604 38.460 0.028 0.000 0.991 222 Y HN 0.060 nan 8.280 nan 0.000 0.552 223 K N 0.879 120.901 120.400 -0.630 0.000 2.365 223 K HA 0.076 4.392 4.320 -0.008 0.000 0.199 223 K C 0.159 176.779 176.600 0.032 0.000 1.045 223 K CA 0.298 56.317 56.287 -0.446 0.000 0.962 223 K CB -0.085 32.019 32.500 -0.661 0.000 0.759 223 K HN 0.323 nan 8.250 nan 0.000 0.469 224 L N 2.105 123.409 121.223 0.136 0.000 2.350 224 L HA 0.191 4.526 4.340 -0.008 0.000 0.275 224 L C -2.052 174.855 176.870 0.061 0.000 1.099 224 L CA -2.246 52.718 54.840 0.205 0.000 0.808 224 L CB 0.389 42.587 42.059 0.232 0.000 1.149 224 L HN -0.124 nan 8.230 nan 0.000 0.442 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.008 63.100 -0.153 0.000 0.800 225 P CB 0.000 31.513 31.700 -0.311 0.000 0.726