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 3gzd_1_C DATA FIRST_RESID 31 DATA SEQUENCE KVYMDYNATT PLEPEVIQAM TKAMWEAWGN PSSPYSAGRK AKDIINAARE DATA SEQUENCE SLAKMIGGKP QDIIFTSGGT ESNNLVIHSV VKHFHANQTS XXXXXXXXXX DATA SEQUENCE XXGAKPHFIT SSVEHDSIRL PLEHLVEEQV AAVTFVPVSK VSGQTEVDDI DATA SEQUENCE LAAVRPTTRL VTIMLANNET GIVMPVPEIS QRIKALNQER VAAGLPPILV DATA SEQUENCE HTDAAQALGK QRVDVEDLGV DFLTIVGHKF YGPRIGALYI RGLGEFTPLY DATA SEQUENCE PMLFGGGQER NFRPGTENTP MIAGLGKAAE LVTQNCEAYE AHMRDVRDYL DATA SEQUENCE EERLEAEFGQ KRIHLNSQFP GTQRLPNTCN FSIRGPRLQG HVVLAQCRVL DATA SEQUENCE MASVGAACXX XXXDQPSPVL LSYGVPFDVA RNALRLSVGR STTRAEVDLV DATA SEQUENCE VQDLKQAVAQ LED 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.657 176.600 0.094 0.000 0.988 31 K CA 0.000 56.329 56.287 0.071 0.000 0.838 31 K CB 0.000 32.541 32.500 0.069 0.000 1.064 32 V N 1.845 121.824 119.914 0.109 0.000 2.443 32 V HA 0.282 4.409 4.120 0.011 0.000 0.293 32 V C -1.114 175.079 176.094 0.165 0.000 1.021 32 V CA -0.886 61.498 62.300 0.140 0.000 0.848 32 V CB 1.336 33.233 31.823 0.124 0.000 0.998 32 V HN 0.706 nan 8.190 nan 0.000 0.424 33 Y N 6.004 126.333 120.300 0.048 0.000 2.365 33 Y HA 0.541 5.098 4.550 0.010 0.000 0.340 33 Y C 0.474 176.387 175.900 0.021 0.000 1.016 33 Y CA -0.387 57.690 58.100 -0.039 0.000 1.196 33 Y CB 1.175 39.535 38.460 -0.167 0.000 1.167 33 Y HN 0.628 nan 8.280 nan 0.000 0.509 34 M N 5.976 125.361 119.600 -0.358 0.000 3.200 34 M HA 0.151 4.638 4.480 0.011 0.000 0.335 34 M C -0.795 175.246 176.300 -0.432 0.000 1.446 34 M CA 0.051 55.227 55.300 -0.206 0.000 0.691 34 M CB 0.559 33.163 32.600 0.007 0.000 1.409 34 M HN 0.543 nan 8.290 nan 0.000 0.488 35 D N -0.761 118.996 120.400 -1.071 0.000 2.895 35 D HA 0.181 4.828 4.640 0.011 0.000 0.350 35 D C 0.538 176.572 176.300 -0.443 0.000 1.389 35 D CA -0.074 53.508 54.000 -0.696 0.000 0.812 35 D CB 0.305 40.723 40.800 -0.637 0.000 1.164 35 D HN 0.252 nan 8.370 nan 0.000 0.455 36 Y N -0.096 120.113 120.300 -0.151 0.000 2.421 36 Y HA -0.061 4.495 4.550 0.010 0.000 0.292 36 Y C 1.912 177.824 175.900 0.020 0.000 1.136 36 Y CA 0.742 58.885 58.100 0.071 0.000 1.255 36 Y CB -0.082 38.432 38.460 0.089 0.000 0.991 36 Y HN 0.104 nan 8.280 nan 0.000 0.552 37 N N -0.257 118.517 118.700 0.123 0.000 2.396 37 N HA -0.090 4.657 4.740 0.011 0.000 0.180 37 N C 1.878 177.421 175.510 0.054 0.000 1.028 37 N CA 1.017 54.113 53.050 0.076 0.000 0.893 37 N CB -0.346 38.180 38.487 0.065 0.000 0.967 37 N HN 0.375 nan 8.380 nan 0.000 0.440 38 A N -1.072 121.782 122.820 0.058 0.000 1.854 38 A HA 0.081 4.408 4.320 0.011 0.000 0.214 38 A C 1.156 178.829 177.584 0.148 0.000 1.192 38 A CA 1.363 53.456 52.037 0.094 0.000 0.611 38 A CB -0.115 18.931 19.000 0.077 0.000 0.832 38 A HN 0.264 nan 8.150 nan 0.000 0.442 39 T N -2.055 112.586 114.554 0.146 0.000 2.827 39 T HA 0.474 4.831 4.350 0.011 0.000 0.328 39 T C -1.060 173.679 174.700 0.065 0.000 1.598 39 T CA 0.049 62.245 62.100 0.160 0.000 1.043 39 T CB 1.101 70.123 68.868 0.257 0.000 1.447 39 T HN 0.638 nan 8.240 nan 0.000 0.491 40 T N 2.069 116.582 114.554 -0.068 0.000 2.925 40 T HA 0.830 5.187 4.350 0.011 0.000 0.285 40 T C -2.584 171.954 174.700 -0.270 0.000 1.021 40 T CA -1.631 60.306 62.100 -0.272 0.000 1.042 40 T CB 1.433 69.847 68.868 -0.757 0.000 1.037 40 T HN 0.498 nan 8.240 nan 0.000 0.481 41 P HA 0.294 nan 4.420 nan 0.000 0.273 41 P C -0.583 176.716 177.300 -0.001 0.000 1.250 41 P CA -0.685 62.348 63.100 -0.112 0.000 0.793 41 P CB 0.687 32.364 31.700 -0.038 0.000 1.011 42 L N 1.002 122.254 121.223 0.049 0.000 2.326 42 L HA 0.205 4.552 4.340 0.011 0.000 0.278 42 L C 1.266 178.238 176.870 0.170 0.000 1.092 42 L CA -0.533 54.369 54.840 0.104 0.000 0.810 42 L CB 0.115 42.201 42.059 0.046 0.000 1.153 42 L HN 0.304 nan 8.230 nan 0.000 0.439 43 E N 3.846 124.168 120.200 0.204 0.000 2.414 43 E HA -0.004 4.353 4.350 0.011 0.000 0.263 43 E C -1.595 175.053 176.600 0.081 0.000 1.000 43 E CA -1.325 55.148 56.400 0.122 0.000 0.914 43 E CB 0.867 30.610 29.700 0.073 0.000 0.948 43 E HN 0.356 nan 8.360 nan 0.000 0.444 44 P HA -0.181 nan 4.420 nan 0.000 0.216 44 P C 0.901 178.231 177.300 0.050 0.000 1.150 44 P CA 1.385 64.515 63.100 0.050 0.000 0.843 44 P CB 0.291 32.015 31.700 0.040 0.000 0.787 45 E N -0.959 119.271 120.200 0.050 0.000 2.150 45 E HA -0.105 4.252 4.350 0.011 0.000 0.193 45 E C 1.886 178.520 176.600 0.058 0.000 0.985 45 E CA 0.753 57.184 56.400 0.051 0.000 0.814 45 E CB -0.383 29.348 29.700 0.052 0.000 0.752 45 E HN 0.042 nan 8.360 nan 0.000 0.466 46 V N 1.056 121.008 119.914 0.065 0.000 2.379 46 V HA -0.235 3.892 4.120 0.011 0.000 0.245 46 V C 2.153 178.277 176.094 0.050 0.000 1.044 46 V CA 1.361 63.699 62.300 0.063 0.000 1.036 46 V CB -0.285 31.582 31.823 0.074 0.000 0.664 46 V HN 0.283 nan 8.190 nan 0.000 0.453 47 I N -0.064 120.536 120.570 0.049 0.000 2.208 47 I HA -0.346 3.831 4.170 0.011 0.000 0.245 47 I C 2.670 178.818 176.117 0.053 0.000 1.097 47 I CA 2.050 63.376 61.300 0.043 0.000 1.363 47 I CB -0.373 37.652 38.000 0.042 0.000 1.051 47 I HN 0.409 nan 8.210 nan 0.000 0.413 48 Q N 1.116 120.950 119.800 0.057 0.000 2.061 48 Q HA -0.255 4.092 4.340 0.011 0.000 0.204 48 Q C 2.310 178.351 176.000 0.069 0.000 0.984 48 Q CA 2.152 57.995 55.803 0.065 0.000 0.846 48 Q CB -0.147 28.625 28.738 0.056 0.000 0.902 48 Q HN 0.531 nan 8.270 nan 0.000 0.421 49 A N 0.851 123.706 122.820 0.059 0.000 1.883 49 A HA -0.232 4.094 4.320 0.011 0.000 0.217 49 A C 2.120 179.734 177.584 0.051 0.000 1.186 49 A CA 1.967 54.037 52.037 0.055 0.000 0.624 49 A CB -0.659 18.371 19.000 0.050 0.000 0.822 49 A HN 0.530 nan 8.150 nan 0.000 0.444 50 M N -1.116 118.508 119.600 0.040 0.000 2.132 50 M HA -0.114 4.372 4.480 0.011 0.000 0.263 50 M C 2.268 178.589 176.300 0.036 0.000 1.065 50 M CA 1.952 57.266 55.300 0.023 0.000 1.122 50 M CB -0.923 31.681 32.600 0.006 0.000 1.365 50 M HN 0.434 nan 8.290 nan 0.000 0.411 51 T N 0.762 115.356 114.554 0.066 0.000 2.737 51 T HA -0.096 4.261 4.350 0.011 0.000 0.265 51 T C 1.874 176.701 174.700 0.212 0.000 1.038 51 T CA 1.066 63.231 62.100 0.108 0.000 1.144 51 T CB -0.131 68.829 68.868 0.152 0.000 0.866 51 T HN 0.327 nan 8.240 nan 0.000 0.434 52 K N 1.193 121.714 120.400 0.201 0.000 2.057 52 K HA 0.001 4.328 4.320 0.011 0.000 0.207 52 K C 2.692 179.413 176.600 0.203 0.000 1.049 52 K CA 1.227 57.651 56.287 0.229 0.000 0.931 52 K CB -0.382 32.202 32.500 0.140 0.000 0.714 52 K HN 0.302 nan 8.250 nan 0.000 0.440 53 A N 1.625 124.519 122.820 0.123 0.000 1.908 53 A HA -0.202 4.125 4.320 0.011 0.000 0.218 53 A C 2.201 179.848 177.584 0.105 0.000 1.181 53 A CA 1.649 53.743 52.037 0.095 0.000 0.627 53 A CB -0.506 18.519 19.000 0.042 0.000 0.818 53 A HN 0.204 nan 8.150 nan 0.000 0.445 54 M N -2.107 117.518 119.600 0.042 0.000 2.073 54 M HA -0.251 4.236 4.480 0.011 0.000 0.258 54 M C 2.221 178.513 176.300 -0.014 0.000 1.070 54 M CA 2.039 57.295 55.300 -0.073 0.000 1.103 54 M CB -0.510 31.928 32.600 -0.271 0.000 1.321 54 M HN 0.676 nan 8.290 nan 0.000 0.405 55 W N 0.298 121.651 121.300 0.088 0.000 2.407 55 W HA -0.102 4.569 4.660 0.019 0.000 0.305 55 W C 2.324 178.978 176.519 0.225 0.000 1.196 55 W CA 0.835 58.239 57.345 0.099 0.000 1.311 55 W CB -0.157 29.337 29.460 0.057 0.000 1.135 55 W HN 0.234 nan 8.180 nan 0.000 0.514 56 E N -0.882 119.565 120.200 0.412 0.000 2.307 56 E HA 0.161 4.518 4.350 0.011 0.000 0.195 56 E C 0.961 177.690 176.600 0.214 0.000 0.975 56 E CA 0.475 57.061 56.400 0.310 0.000 0.878 56 E CB 0.280 30.097 29.700 0.195 0.000 0.845 56 E HN 0.074 nan 8.360 nan 0.000 0.488 57 A N 1.591 124.516 122.820 0.175 0.000 2.985 57 A HA 0.114 4.441 4.320 0.011 0.000 0.303 57 A C 0.637 178.236 177.584 0.025 0.000 1.048 57 A CA -0.757 51.298 52.037 0.030 0.000 1.016 57 A CB -0.737 18.282 19.000 0.032 0.000 1.118 57 A HN 0.434 nan 8.150 nan 0.000 0.529 58 W N -0.579 120.738 121.300 0.029 0.000 3.003 58 W HA 0.288 4.952 4.660 0.006 0.000 0.257 58 W C 0.336 176.863 176.519 0.013 0.000 1.308 58 W CA 0.173 57.523 57.345 0.008 0.000 1.529 58 W CB -0.776 28.687 29.460 0.005 0.000 1.115 58 W HN 0.398 nan 8.180 nan 0.000 0.659 59 G N 2.269 110.738 108.800 -0.552 0.000 2.606 59 G HA2 -0.053 3.914 3.960 0.011 0.000 0.252 59 G HA3 -0.053 3.914 3.960 0.011 0.000 0.252 59 G C -0.258 174.543 174.900 -0.164 0.000 1.206 59 G CA -0.641 44.132 45.100 -0.545 0.000 0.861 59 G HN 0.025 nan 8.290 nan 0.000 0.561 60 N N 0.841 119.489 118.700 -0.087 0.000 2.452 60 N HA 0.084 4.831 4.740 0.011 0.000 0.266 60 N C -1.436 174.048 175.510 -0.043 0.000 1.209 60 N CA -1.392 51.643 53.050 -0.024 0.000 0.929 60 N CB 1.659 40.153 38.487 0.012 0.000 1.063 60 N HN -0.010 nan 8.380 nan 0.000 0.472 61 P HA -0.030 nan 4.420 nan 0.000 0.221 61 P C 0.848 178.134 177.300 -0.024 0.000 1.145 61 P CA 0.985 64.067 63.100 -0.031 0.000 0.795 61 P CB 0.354 32.046 31.700 -0.014 0.000 0.775 62 S N -1.482 114.209 115.700 -0.015 0.000 2.453 62 S HA 0.024 4.501 4.470 0.011 0.000 0.231 62 S C 1.036 175.618 174.600 -0.030 0.000 1.005 62 S CA 0.524 58.715 58.200 -0.014 0.000 0.949 62 S CB -0.445 62.754 63.200 -0.002 0.000 0.774 62 S HN 0.169 nan 8.310 nan 0.000 0.510 63 S N 2.482 118.162 115.700 -0.034 0.000 2.617 63 S HA 0.286 4.763 4.470 0.011 0.000 0.269 63 S C -2.057 172.471 174.600 -0.120 0.000 1.292 63 S CA -0.970 57.199 58.200 -0.051 0.000 1.010 63 S CB 0.718 63.928 63.200 0.017 0.000 0.944 63 S HN 0.203 nan 8.310 nan 0.000 0.536 64 P HA 0.277 nan 4.420 nan 0.000 0.254 64 P C -1.059 175.966 177.300 -0.458 0.000 1.620 64 P CA 0.030 62.922 63.100 -0.347 0.000 1.050 64 P CB -0.151 31.324 31.700 -0.375 0.000 1.539 65 Y N -1.165 119.087 120.300 -0.079 0.000 2.618 65 Y HA 0.314 4.870 4.550 0.010 0.000 0.326 65 Y C 2.337 178.173 175.900 -0.107 0.000 1.168 65 Y CA -0.592 57.458 58.100 -0.084 0.000 1.269 65 Y CB 0.354 38.758 38.460 -0.093 0.000 1.388 65 Y HN -0.258 nan 8.280 nan 0.000 0.528 66 S N 0.780 116.544 115.700 0.107 0.000 2.389 66 S HA -0.354 4.123 4.470 0.011 0.000 0.229 66 S C 2.144 176.697 174.600 -0.078 0.000 1.048 66 S CA 2.337 60.544 58.200 0.012 0.000 1.117 66 S CB -0.806 62.407 63.200 0.023 0.000 1.020 66 S HN 0.810 nan 8.310 nan 0.000 0.430 67 A N 0.374 123.079 122.820 -0.193 0.000 1.940 67 A HA 0.061 4.388 4.320 0.011 0.000 0.219 67 A C 2.336 179.694 177.584 -0.377 0.000 1.176 67 A CA 2.072 53.827 52.037 -0.470 0.000 0.631 67 A CB -1.481 16.835 19.000 -1.139 0.000 0.814 67 A HN 0.714 nan 8.150 nan 0.000 0.446 68 G N -1.506 107.146 108.800 -0.246 0.000 2.459 68 G HA2 -0.056 3.911 3.960 0.011 0.000 0.213 68 G HA3 -0.056 3.911 3.960 0.011 0.000 0.213 68 G C 1.684 176.525 174.900 -0.098 0.000 1.155 68 G CA 0.331 45.335 45.100 -0.160 0.000 0.811 68 G HN 0.391 nan 8.290 nan 0.000 0.534 69 R N 0.726 121.178 120.500 -0.079 0.000 2.092 69 R HA 0.030 4.377 4.340 0.011 0.000 0.231 69 R C 2.434 178.708 176.300 -0.042 0.000 1.119 69 R CA 0.864 56.931 56.100 -0.055 0.000 0.970 69 R CB -0.359 29.914 30.300 -0.046 0.000 0.864 69 R HN 0.308 nan 8.270 nan 0.000 0.440 70 K N 0.433 120.802 120.400 -0.051 0.000 2.063 70 K HA -0.102 4.225 4.320 0.011 0.000 0.208 70 K C 2.148 178.730 176.600 -0.031 0.000 1.048 70 K CA 1.474 57.740 56.287 -0.033 0.000 0.928 70 K CB -0.138 32.341 32.500 -0.035 0.000 0.713 70 K HN 0.123 nan 8.250 nan 0.000 0.442 71 A N 1.715 124.502 122.820 -0.056 0.000 1.877 71 A HA -0.228 4.099 4.320 0.011 0.000 0.216 71 A C 2.054 179.622 177.584 -0.028 0.000 1.186 71 A CA 1.897 53.908 52.037 -0.044 0.000 0.620 71 A CB -0.394 18.568 19.000 -0.062 0.000 0.822 71 A HN 0.186 nan 8.150 nan 0.000 0.443 72 K N 0.041 120.425 120.400 -0.025 0.000 2.063 72 K HA -0.191 4.136 4.320 0.011 0.000 0.208 72 K C 1.389 177.995 176.600 0.010 0.000 1.048 72 K CA 1.954 58.238 56.287 -0.005 0.000 0.928 72 K CB -0.304 32.191 32.500 -0.010 0.000 0.713 72 K HN 0.385 nan 8.250 nan 0.000 0.442 73 D N 0.326 120.728 120.400 0.004 0.000 2.123 73 D HA -0.153 4.494 4.640 0.011 0.000 0.196 73 D C 1.900 178.214 176.300 0.024 0.000 0.992 73 D CA 1.297 55.306 54.000 0.015 0.000 0.833 73 D CB -0.117 40.689 40.800 0.011 0.000 0.954 73 D HN 0.295 nan 8.370 nan 0.000 0.455 74 I N 0.465 121.042 120.570 0.012 0.000 2.226 74 I HA -0.232 3.945 4.170 0.011 0.000 0.245 74 I C 2.289 178.414 176.117 0.014 0.000 1.100 74 I CA 0.753 62.060 61.300 0.012 0.000 1.374 74 I CB -0.043 37.955 38.000 -0.004 0.000 1.057 74 I HN -0.027 nan 8.210 nan 0.000 0.413 75 I N 0.439 121.013 120.570 0.005 0.000 2.202 75 I HA -0.263 3.914 4.170 0.011 0.000 0.242 75 I C 2.176 178.378 176.117 0.143 0.000 1.091 75 I CA 1.091 62.402 61.300 0.019 0.000 1.368 75 I CB -0.512 37.492 38.000 0.007 0.000 1.058 75 I HN 0.263 nan 8.210 nan 0.000 0.410 76 N N 1.302 120.067 118.700 0.109 0.000 2.069 76 N HA -0.159 4.588 4.740 0.011 0.000 0.191 76 N C 1.906 177.485 175.510 0.116 0.000 1.031 76 N CA 1.749 54.868 53.050 0.115 0.000 0.852 76 N CB -0.474 38.056 38.487 0.072 0.000 1.018 76 N HN 0.360 nan 8.380 nan 0.000 0.423 77 A N 0.882 123.757 122.820 0.092 0.000 1.902 77 A HA 0.028 4.355 4.320 0.011 0.000 0.217 77 A C 2.355 180.013 177.584 0.122 0.000 1.181 77 A CA 1.971 54.060 52.037 0.087 0.000 0.623 77 A CB -0.872 18.166 19.000 0.064 0.000 0.818 77 A HN 0.322 nan 8.150 nan 0.000 0.443 78 A N -0.523 122.388 122.820 0.151 0.000 1.933 78 A HA -0.165 4.161 4.320 0.011 0.000 0.218 78 A C 2.248 180.038 177.584 0.344 0.000 1.175 78 A CA 1.687 53.858 52.037 0.223 0.000 0.628 78 A CB -0.484 18.617 19.000 0.169 0.000 0.814 78 A HN 0.540 nan 8.150 nan 0.000 0.444 79 R N -0.189 120.539 120.500 0.380 0.000 2.081 79 R HA -0.154 4.193 4.340 0.011 0.000 0.235 79 R C 2.019 178.385 176.300 0.110 0.000 1.131 79 R CA 1.702 57.936 56.100 0.223 0.000 0.960 79 R CB -0.235 30.159 30.300 0.157 0.000 0.856 79 R HN 0.709 nan 8.270 nan 0.000 0.436 80 E N -0.414 119.851 120.200 0.109 0.000 2.077 80 E HA -0.153 4.204 4.350 0.011 0.000 0.193 80 E C 2.010 178.652 176.600 0.071 0.000 0.989 80 E CA 1.632 58.075 56.400 0.072 0.000 0.800 80 E CB 0.012 29.751 29.700 0.064 0.000 0.746 80 E HN 0.252 nan 8.360 nan 0.000 0.452 81 S N 0.852 116.610 115.700 0.098 0.000 2.368 81 S HA -0.101 4.376 4.470 0.011 0.000 0.225 81 S C 1.868 176.521 174.600 0.089 0.000 1.030 81 S CA 0.619 58.875 58.200 0.093 0.000 0.999 81 S CB -0.068 63.203 63.200 0.119 0.000 0.844 81 S HN 0.156 nan 8.310 nan 0.000 0.459 82 L N 1.415 122.707 121.223 0.115 0.000 2.046 82 L HA -0.073 4.274 4.340 0.011 0.000 0.208 82 L C 2.778 179.663 176.870 0.025 0.000 1.077 82 L CA 1.860 56.752 54.840 0.088 0.000 0.747 82 L CB -1.880 40.237 42.059 0.098 0.000 0.896 82 L HN 0.319 nan 8.230 nan 0.000 0.432 83 A N -0.036 122.798 122.820 0.023 0.000 1.883 83 A HA -0.242 4.085 4.320 0.011 0.000 0.217 83 A C 2.368 179.941 177.584 -0.018 0.000 1.186 83 A CA 1.779 53.820 52.037 0.006 0.000 0.624 83 A CB -0.415 18.598 19.000 0.021 0.000 0.822 83 A HN 0.350 nan 8.150 nan 0.000 0.444 84 K N -1.117 119.281 120.400 -0.004 0.000 2.097 84 K HA -0.121 4.206 4.320 0.011 0.000 0.206 84 K C 2.152 178.730 176.600 -0.036 0.000 1.049 84 K CA 1.567 57.845 56.287 -0.015 0.000 0.933 84 K CB -0.284 32.218 32.500 0.002 0.000 0.717 84 K HN 0.658 nan 8.250 nan 0.000 0.442 85 M N 1.335 120.913 119.600 -0.037 0.000 2.159 85 M HA -0.123 4.363 4.480 0.011 0.000 0.263 85 M C 1.706 177.941 176.300 -0.108 0.000 1.063 85 M CA 1.686 56.943 55.300 -0.072 0.000 1.110 85 M CB 0.005 32.551 32.600 -0.089 0.000 1.374 85 M HN 0.189 nan 8.290 nan 0.000 0.411 86 I N -3.964 116.535 120.570 -0.118 0.000 4.018 86 I HA 0.449 4.626 4.170 0.011 0.000 0.337 86 I C 0.952 176.960 176.117 -0.182 0.000 1.327 86 I CA 0.381 61.579 61.300 -0.170 0.000 1.100 86 I CB -0.120 37.745 38.000 -0.226 0.000 1.025 86 I HN 0.425 nan 8.210 nan 0.000 0.396 87 G N 1.320 110.045 108.800 -0.124 0.000 2.160 87 G HA2 -0.150 3.817 3.960 0.011 0.000 0.244 87 G HA3 -0.150 3.817 3.960 0.011 0.000 0.244 87 G C 0.280 175.117 174.900 -0.105 0.000 1.022 87 G CA -0.057 44.979 45.100 -0.106 0.000 0.741 87 G HN 0.862 nan 8.290 nan 0.000 0.508 88 G N -0.980 107.765 108.800 -0.090 0.000 3.107 88 G HA2 0.779 4.745 3.960 0.011 0.000 0.232 88 G HA3 0.779 4.745 3.960 0.011 0.000 0.232 88 G C -0.353 174.559 174.900 0.020 0.000 1.339 88 G CA -0.649 44.436 45.100 -0.025 0.000 1.033 88 G HN 0.494 nan 8.290 nan 0.000 0.567 89 K N 0.402 120.841 120.400 0.065 0.000 2.267 89 K HA 0.405 4.732 4.320 0.011 0.000 0.246 89 K C -1.959 174.665 176.600 0.040 0.000 0.954 89 K CA -1.734 54.576 56.287 0.040 0.000 0.824 89 K CB 3.007 35.524 32.500 0.029 0.000 1.167 89 K HN 0.099 nan 8.250 nan 0.000 0.431 90 P HA -0.239 nan 4.420 nan 0.000 0.223 90 P C 0.828 178.128 177.300 -0.001 0.000 1.151 90 P CA 1.276 64.385 63.100 0.014 0.000 0.787 90 P CB 0.184 31.901 31.700 0.030 0.000 0.788 91 Q N -0.286 119.518 119.800 0.007 0.000 2.364 91 Q HA -0.117 4.230 4.340 0.011 0.000 0.207 91 Q C 0.523 176.495 176.000 -0.046 0.000 0.970 91 Q CA 1.159 56.960 55.803 -0.002 0.000 0.888 91 Q CB -0.730 28.017 28.738 0.015 0.000 0.951 91 Q HN 0.138 nan 8.270 nan 0.000 0.469 92 D N 0.351 120.721 120.400 -0.051 0.000 2.342 92 D HA 0.194 4.840 4.640 0.011 0.000 0.221 92 D C -0.248 175.979 176.300 -0.123 0.000 1.101 92 D CA 0.136 54.056 54.000 -0.134 0.000 0.837 92 D CB 0.460 41.182 40.800 -0.129 0.000 0.938 92 D HN 0.227 nan 8.370 nan 0.000 0.508 93 I N 2.097 122.609 120.570 -0.097 0.000 2.433 93 I HA 0.358 4.535 4.170 0.011 0.000 0.292 93 I C 0.264 176.238 176.117 -0.239 0.000 1.001 93 I CA -1.044 60.168 61.300 -0.147 0.000 1.119 93 I CB 1.587 39.480 38.000 -0.179 0.000 1.289 93 I HN -0.133 nan 8.210 nan 0.000 0.438 94 I N 1.819 122.248 120.570 -0.235 0.000 2.569 94 I HA 0.575 4.751 4.170 0.011 0.000 0.296 94 I C -1.035 174.928 176.117 -0.256 0.000 1.028 94 I CA -0.718 60.458 61.300 -0.207 0.000 1.082 94 I CB 1.927 39.897 38.000 -0.049 0.000 1.264 94 I HN 0.148 nan 8.210 nan 0.000 0.429 95 F N 3.146 123.137 119.950 0.067 0.000 2.412 95 F HA 0.499 5.022 4.527 -0.006 0.000 0.348 95 F C 1.177 177.009 175.800 0.052 0.000 1.102 95 F CA 0.029 58.067 58.000 0.063 0.000 1.196 95 F CB 1.627 40.660 39.000 0.056 0.000 1.144 95 F HN 0.699 nan 8.300 nan 0.000 0.541 96 T N -2.473 112.225 114.554 0.239 0.000 2.858 96 T HA 0.288 4.645 4.350 0.011 0.000 0.285 96 T C 0.750 175.524 174.700 0.123 0.000 1.052 96 T CA -0.187 61.999 62.100 0.143 0.000 1.009 96 T CB 1.320 70.246 68.868 0.097 0.000 1.241 96 T HN 0.496 nan 8.240 nan 0.000 0.542 97 S N -0.956 114.789 115.700 0.075 0.000 2.561 97 S HA 0.508 4.985 4.470 0.011 0.000 0.225 97 S C 1.149 175.780 174.600 0.052 0.000 0.977 97 S CA 0.319 58.549 58.200 0.051 0.000 0.926 97 S CB -0.894 62.322 63.200 0.027 0.000 0.769 97 S HN 1.747 nan 8.310 nan 0.000 0.533 98 G N -0.674 108.168 108.800 0.071 0.000 2.343 98 G HA2 0.394 4.361 3.960 0.011 0.000 0.289 98 G HA3 0.394 4.361 3.960 0.011 0.000 0.289 98 G C 0.411 175.359 174.900 0.080 0.000 1.295 98 G CA -0.205 44.944 45.100 0.080 0.000 0.869 98 G HN 0.412 nan 8.290 nan 0.000 0.522 99 G N -0.870 107.979 108.800 0.082 0.000 2.422 99 G HA2 0.061 4.028 3.960 0.011 0.000 0.218 99 G HA3 0.061 4.028 3.960 0.011 0.000 0.218 99 G C 1.761 176.692 174.900 0.052 0.000 1.146 99 G CA 2.592 47.727 45.100 0.058 0.000 0.769 99 G HN 0.951 nan 8.290 nan 0.000 0.547 100 T N 0.355 114.944 114.554 0.058 0.000 2.684 100 T HA -0.133 4.224 4.350 0.011 0.000 0.267 100 T C 2.104 176.826 174.700 0.037 0.000 1.036 100 T CA 1.603 63.742 62.100 0.066 0.000 1.148 100 T CB -0.198 68.716 68.868 0.076 0.000 0.863 100 T HN 0.538 nan 8.240 nan 0.000 0.436 101 E N 0.515 120.733 120.200 0.029 0.000 2.051 101 E HA -0.134 4.223 4.350 0.011 0.000 0.192 101 E C 2.405 179.008 176.600 0.005 0.000 0.991 101 E CA 1.262 57.669 56.400 0.010 0.000 0.799 101 E CB -0.082 29.627 29.700 0.016 0.000 0.748 101 E HN 0.330 nan 8.360 nan 0.000 0.449 102 S N 0.800 116.517 115.700 0.028 0.000 2.370 102 S HA -0.137 4.340 4.470 0.011 0.000 0.226 102 S C 1.679 176.264 174.600 -0.025 0.000 1.033 102 S CA 1.182 59.398 58.200 0.026 0.000 1.011 102 S CB -0.313 62.934 63.200 0.078 0.000 0.852 102 S HN 0.315 nan 8.310 nan 0.000 0.457 103 N N 1.813 120.513 118.700 -0.000 0.000 2.106 103 N HA 0.031 4.777 4.740 0.011 0.000 0.188 103 N C 1.499 176.952 175.510 -0.096 0.000 1.029 103 N CA 0.782 53.806 53.050 -0.044 0.000 0.848 103 N CB -0.676 37.849 38.487 0.064 0.000 1.007 103 N HN 0.429 nan 8.380 nan 0.000 0.423 104 N N 0.753 119.426 118.700 -0.046 0.000 2.104 104 N HA -0.148 4.599 4.740 0.011 0.000 0.190 104 N C 1.713 177.194 175.510 -0.048 0.000 1.024 104 N CA 0.673 53.695 53.050 -0.047 0.000 0.853 104 N CB -0.164 38.303 38.487 -0.035 0.000 1.008 104 N HN 0.106 nan 8.380 nan 0.000 0.424 105 L N 1.602 122.789 121.223 -0.061 0.000 2.046 105 L HA -0.103 4.243 4.340 0.011 0.000 0.208 105 L C 2.143 178.962 176.870 -0.085 0.000 1.077 105 L CA 1.298 56.114 54.840 -0.040 0.000 0.747 105 L CB -0.625 41.410 42.059 -0.040 0.000 0.896 105 L HN -0.108 nan 8.230 nan 0.000 0.432 106 V N -0.132 119.624 119.914 -0.264 0.000 2.295 106 V HA -0.320 3.807 4.120 0.011 0.000 0.246 106 V C 2.497 178.403 176.094 -0.314 0.000 1.049 106 V CA 2.327 64.302 62.300 -0.542 0.000 1.024 106 V CB -0.463 30.828 31.823 -0.886 0.000 0.648 106 V HN 0.440 nan 8.190 nan 0.000 0.447 107 I N -0.669 119.795 120.570 -0.176 0.000 2.202 107 I HA -0.241 3.936 4.170 0.011 0.000 0.242 107 I C 2.525 178.660 176.117 0.029 0.000 1.091 107 I CA 1.892 63.160 61.300 -0.054 0.000 1.368 107 I CB -0.613 37.274 38.000 -0.189 0.000 1.058 107 I HN 0.397 nan 8.210 nan 0.000 0.410 108 H N 0.562 119.598 119.070 -0.057 0.000 2.289 108 H HA -0.254 4.315 4.556 0.023 0.000 0.294 108 H C 2.491 177.835 175.328 0.027 0.000 1.095 108 H CA 2.384 58.429 56.048 -0.005 0.000 1.256 108 H CB -0.195 29.572 29.762 0.008 0.000 1.359 108 H HN 0.191 nan 8.280 nan 0.000 0.487 109 S N -1.153 114.584 115.700 0.062 0.000 2.370 109 S HA -0.142 4.335 4.470 0.011 0.000 0.226 109 S C 2.331 176.953 174.600 0.036 0.000 1.033 109 S CA 1.325 59.579 58.200 0.090 0.000 1.011 109 S CB -0.657 62.638 63.200 0.159 0.000 0.852 109 S HN 0.308 nan 8.310 nan 0.000 0.457 110 V N 1.412 121.352 119.914 0.043 0.000 2.343 110 V HA -0.126 4.001 4.120 0.011 0.000 0.247 110 V C 2.455 178.544 176.094 -0.010 0.000 1.051 110 V CA 1.781 64.121 62.300 0.068 0.000 1.036 110 V CB -0.672 31.177 31.823 0.044 0.000 0.654 110 V HN 0.422 nan 8.190 nan 0.000 0.451 111 V N -0.322 119.565 119.914 -0.045 0.000 2.295 111 V HA -0.207 3.920 4.120 0.011 0.000 0.246 111 V C 2.591 178.392 176.094 -0.489 0.000 1.049 111 V CA 1.706 63.860 62.300 -0.243 0.000 1.024 111 V CB -0.685 31.004 31.823 -0.223 0.000 0.648 111 V HN 0.458 nan 8.190 nan 0.000 0.447 112 K N -0.541 119.578 120.400 -0.468 0.000 2.097 112 K HA -0.182 4.145 4.320 0.011 0.000 0.206 112 K C 2.079 178.306 176.600 -0.622 0.000 1.049 112 K CA 1.578 57.561 56.287 -0.507 0.000 0.933 112 K CB -0.778 31.429 32.500 -0.488 0.000 0.717 112 K HN 0.687 nan 8.250 nan 0.000 0.442 113 H N -0.711 117.896 119.070 -0.773 0.000 2.321 113 H HA -0.129 4.434 4.556 0.012 0.000 0.300 113 H C 2.062 177.269 175.328 -0.202 0.000 1.087 113 H CA 1.395 57.091 56.048 -0.587 0.000 1.319 113 H CB -0.054 29.630 29.762 -0.132 0.000 1.379 113 H HN 0.125 nan 8.280 nan 0.000 0.501 114 F N 1.250 121.003 119.950 -0.329 0.000 2.095 114 F HA -0.254 4.279 4.527 0.010 0.000 0.298 114 F C 2.428 178.164 175.800 -0.107 0.000 1.104 114 F CA 2.144 59.986 58.000 -0.262 0.000 1.232 114 F CB -0.508 38.366 39.000 -0.210 0.000 0.987 114 F HN 0.293 nan 8.300 nan 0.000 0.475 115 H N -0.974 118.130 119.070 0.057 0.000 2.387 115 H HA -0.125 4.438 4.556 0.012 0.000 0.299 115 H C 2.297 177.562 175.328 -0.105 0.000 1.099 115 H CA 0.577 56.618 56.048 -0.012 0.000 1.315 115 H CB -0.236 29.532 29.762 0.011 0.000 1.380 115 H HN 0.406 nan 8.280 nan 0.000 0.513 116 A N 1.230 124.043 122.820 -0.012 0.000 1.929 116 A HA -0.167 4.160 4.320 0.011 0.000 0.216 116 A C 2.057 179.618 177.584 -0.039 0.000 1.176 116 A CA 1.368 53.407 52.037 0.004 0.000 0.628 116 A CB -0.144 18.892 19.000 0.061 0.000 0.816 116 A HN 0.358 nan 8.150 nan 0.000 0.444 117 N N 0.478 119.084 118.700 -0.156 0.000 2.188 117 N HA -0.185 4.562 4.740 0.011 0.000 0.184 117 N C 1.994 177.370 175.510 -0.223 0.000 1.018 117 N CA 1.728 54.652 53.050 -0.210 0.000 0.858 117 N CB -0.534 37.734 38.487 -0.364 0.000 0.989 117 N HN 0.866 nan 8.380 nan 0.000 0.426 118 Q N 0.377 120.002 119.800 -0.292 0.000 2.230 118 Q HA -0.070 4.277 4.340 0.011 0.000 0.202 118 Q C 1.751 177.682 176.000 -0.115 0.000 0.963 118 Q CA 1.672 57.334 55.803 -0.234 0.000 0.866 118 Q CB -0.581 27.994 28.738 -0.272 0.000 0.931 118 Q HN 0.399 nan 8.270 nan 0.000 0.452 119 T N -0.559 113.949 114.554 -0.076 0.000 2.668 119 T HA -0.064 4.293 4.350 0.011 0.000 0.262 119 T C 1.308 175.988 174.700 -0.034 0.000 1.045 119 T CA 0.882 62.958 62.100 -0.039 0.000 1.152 119 T CB -0.629 68.232 68.868 -0.012 0.000 0.864 119 T HN 0.279 nan 8.240 nan 0.000 0.419 134 A N 0.943 123.842 122.820 0.131 0.000 2.540 134 A HA 0.603 4.930 4.320 0.011 0.000 0.239 134 A C 0.452 178.199 177.584 0.272 0.000 1.061 134 A CA 0.512 52.673 52.037 0.207 0.000 0.758 134 A CB 0.406 19.575 19.000 0.282 0.000 0.991 134 A HN 0.461 nan 8.150 nan 0.000 0.502 135 K N 2.863 123.282 120.400 0.032 0.000 2.375 135 K HA 0.530 4.857 4.320 0.011 0.000 0.249 135 K C -2.852 173.306 176.600 -0.736 0.000 0.942 135 K CA -1.972 54.157 56.287 -0.262 0.000 0.806 135 K CB 2.135 34.577 32.500 -0.097 0.000 1.227 135 K HN 0.498 nan 8.250 nan 0.000 0.430 136 P HA -0.049 nan 4.420 nan 0.000 0.271 136 P C -1.175 175.931 177.300 -0.322 0.000 1.218 136 P CA 0.164 62.671 63.100 -0.988 0.000 0.780 136 P CB 0.650 31.861 31.700 -0.815 0.000 0.901 137 H N 2.216 121.064 119.070 -0.370 0.000 2.495 137 H HA 0.447 5.011 4.556 0.013 0.000 0.348 137 H C -1.348 173.789 175.328 -0.319 0.000 1.113 137 H CA -0.681 55.250 56.048 -0.195 0.000 1.195 137 H CB 0.687 30.369 29.762 -0.132 0.000 1.521 137 H HN 0.181 nan 8.280 nan 0.000 0.509 138 F N 4.038 123.544 119.950 -0.740 0.000 2.508 138 F HA 0.435 4.969 4.527 0.012 0.000 0.325 138 F C 0.026 175.371 175.800 -0.758 0.000 1.090 138 F CA -0.779 56.869 58.000 -0.587 0.000 0.945 138 F CB 1.599 40.373 39.000 -0.377 0.000 1.156 138 F HN 0.344 nan 8.300 nan 0.000 0.463 139 I N 2.044 122.438 120.570 -0.293 0.000 2.389 139 I HA 0.485 4.662 4.170 0.011 0.000 0.288 139 I C -0.039 176.022 176.117 -0.093 0.000 0.999 139 I CA -0.187 60.996 61.300 -0.194 0.000 1.129 139 I CB 1.973 39.921 38.000 -0.087 0.000 1.288 139 I HN 0.588 nan 8.210 nan 0.000 0.444 140 T N 3.068 117.548 114.554 -0.122 0.000 2.716 140 T HA 0.543 4.900 4.350 0.011 0.000 0.286 140 T C -0.376 174.342 174.700 0.031 0.000 1.052 140 T CA -0.408 61.671 62.100 -0.035 0.000 1.024 140 T CB 1.694 70.531 68.868 -0.052 0.000 1.349 140 T HN 0.677 nan 8.240 nan 0.000 0.525 141 S N 0.064 115.816 115.700 0.086 0.000 2.713 141 S HA 0.422 4.898 4.470 0.011 0.000 0.283 141 S C 1.211 175.912 174.600 0.169 0.000 1.161 141 S CA 0.188 58.440 58.200 0.087 0.000 0.999 141 S CB 1.150 64.365 63.200 0.026 0.000 1.039 141 S HN 0.909 nan 8.310 nan 0.000 0.548 142 S N -0.531 115.212 115.700 0.070 0.000 2.593 142 S HA 0.060 4.537 4.470 0.011 0.000 0.217 142 S C 0.968 175.535 174.600 -0.056 0.000 0.966 142 S CA 0.212 58.425 58.200 0.021 0.000 0.914 142 S CB -0.770 62.406 63.200 -0.040 0.000 0.776 142 S HN 1.428 nan 8.310 nan 0.000 0.523 143 V N -2.334 117.551 119.914 -0.049 0.000 3.159 143 V HA 0.426 4.553 4.120 0.011 0.000 0.333 143 V C -0.098 176.025 176.094 0.047 0.000 1.424 143 V CA -0.782 61.491 62.300 -0.044 0.000 1.125 143 V CB -0.305 31.421 31.823 -0.161 0.000 1.075 143 V HN 0.107 nan 8.190 nan 0.000 0.482 144 E N 1.478 121.724 120.200 0.077 0.000 2.408 144 E HA 0.133 4.490 4.350 0.011 0.000 0.259 144 E C 0.104 176.782 176.600 0.129 0.000 1.110 144 E CA -0.017 56.457 56.400 0.123 0.000 0.929 144 E CB 0.528 30.320 29.700 0.153 0.000 0.971 144 E HN 0.612 nan 8.360 nan 0.000 0.438 145 H N 1.780 120.892 119.070 0.070 0.000 2.836 145 H HA -0.076 4.486 4.556 0.010 0.000 0.368 145 H C 0.317 175.679 175.328 0.055 0.000 1.164 145 H CA 0.088 56.174 56.048 0.062 0.000 1.425 145 H CB 0.845 30.649 29.762 0.069 0.000 1.414 145 H HN 0.356 nan 8.280 nan 0.000 0.614 146 D N 1.788 121.904 120.400 -0.473 0.000 2.190 146 D HA -0.187 4.460 4.640 0.011 0.000 0.200 146 D C 1.969 178.261 176.300 -0.013 0.000 0.992 146 D CA 1.932 55.783 54.000 -0.247 0.000 0.854 146 D CB -0.201 40.403 40.800 -0.326 0.000 0.936 146 D HN 0.578 nan 8.370 nan 0.000 0.462 147 S N -0.786 115.048 115.700 0.223 0.000 2.607 147 S HA 0.008 4.485 4.470 0.011 0.000 0.224 147 S C 1.637 176.328 174.600 0.152 0.000 0.969 147 S CA 0.091 58.425 58.200 0.224 0.000 0.927 147 S CB 0.160 63.541 63.200 0.301 0.000 0.772 147 S HN 0.120 nan 8.310 nan 0.000 0.533 148 I N 1.095 121.761 120.570 0.160 0.000 3.443 148 I HA 0.241 4.418 4.170 0.011 0.000 0.277 148 I C 2.613 178.794 176.117 0.105 0.000 1.169 148 I CA 0.301 61.670 61.300 0.116 0.000 1.419 148 I CB -0.860 37.236 38.000 0.161 0.000 1.331 148 I HN 0.315 nan 8.210 nan 0.000 0.458 149 R N 1.468 122.045 120.500 0.129 0.000 2.070 149 R HA -0.124 4.222 4.340 0.011 0.000 0.233 149 R C 2.330 178.702 176.300 0.120 0.000 1.137 149 R CA 1.550 57.750 56.100 0.168 0.000 0.945 149 R CB -0.205 30.130 30.300 0.058 0.000 0.845 149 R HN 0.223 nan 8.270 nan 0.000 0.430 150 L N 0.763 122.014 121.223 0.047 0.000 2.056 150 L HA -0.071 4.276 4.340 0.011 0.000 0.207 150 L C -0.659 176.239 176.870 0.046 0.000 1.078 150 L CA 0.913 55.772 54.840 0.032 0.000 0.749 150 L CB -1.342 40.714 42.059 -0.005 0.000 0.901 150 L HN 0.272 nan 8.230 nan 0.000 0.433 151 P HA -0.183 nan 4.420 nan 0.000 0.215 151 P C 1.943 179.240 177.300 -0.005 0.000 1.153 151 P CA 1.538 64.638 63.100 0.001 0.000 0.853 151 P CB 0.042 31.715 31.700 -0.045 0.000 0.788 152 L N -0.288 120.906 121.223 -0.048 0.000 2.056 152 L HA -0.134 4.212 4.340 0.011 0.000 0.207 152 L C 2.656 179.551 176.870 0.042 0.000 1.078 152 L CA 1.517 56.282 54.840 -0.124 0.000 0.749 152 L CB -0.959 41.002 42.059 -0.163 0.000 0.901 152 L HN -0.012 nan 8.230 nan 0.000 0.433 153 E N -0.792 119.511 120.200 0.172 0.000 2.077 153 E HA -0.289 4.068 4.350 0.011 0.000 0.193 153 E C 2.030 178.688 176.600 0.096 0.000 0.989 153 E CA 1.376 57.873 56.400 0.161 0.000 0.800 153 E CB -0.178 29.584 29.700 0.104 0.000 0.746 153 E HN 0.485 nan 8.360 nan 0.000 0.452 154 H N 0.903 119.975 119.070 0.004 0.000 2.319 154 H HA -0.102 4.464 4.556 0.017 0.000 0.299 154 H C 1.964 177.285 175.328 -0.013 0.000 1.092 154 H CA 1.596 57.640 56.048 -0.007 0.000 1.302 154 H CB -0.166 29.588 29.762 -0.013 0.000 1.373 154 H HN 0.051 nan 8.280 nan 0.000 0.497 155 L N -0.749 120.445 121.223 -0.048 0.000 2.093 155 L HA -0.139 4.207 4.340 0.011 0.000 0.208 155 L C 2.517 179.328 176.870 -0.099 0.000 1.085 155 L CA 0.849 55.621 54.840 -0.112 0.000 0.755 155 L CB -0.317 41.666 42.059 -0.126 0.000 0.904 155 L HN 0.211 nan 8.230 nan 0.000 0.435 156 V N -0.089 119.793 119.914 -0.054 0.000 2.295 156 V HA -0.272 3.854 4.120 0.011 0.000 0.246 156 V C 2.346 178.417 176.094 -0.038 0.000 1.049 156 V CA 1.826 64.116 62.300 -0.017 0.000 1.024 156 V CB -0.493 31.357 31.823 0.046 0.000 0.648 156 V HN 0.444 nan 8.190 nan 0.000 0.447 157 E N -0.109 120.055 120.200 -0.061 0.000 2.085 157 E HA -0.218 4.139 4.350 0.011 0.000 0.194 157 E C 2.088 178.621 176.600 -0.112 0.000 0.994 157 E CA 1.313 57.668 56.400 -0.075 0.000 0.801 157 E CB -0.123 29.530 29.700 -0.078 0.000 0.743 157 E HN 0.548 nan 8.360 nan 0.000 0.453 158 E N 0.336 120.418 120.200 -0.197 0.000 2.511 158 E HA -0.075 4.282 4.350 0.011 0.000 0.196 158 E C -0.085 176.463 176.600 -0.086 0.000 1.066 158 E CA 0.202 56.496 56.400 -0.176 0.000 0.871 158 E CB 0.136 29.664 29.700 -0.286 0.000 0.863 158 E HN 0.301 nan 8.360 nan 0.000 0.520 159 Q N -0.678 119.085 119.800 -0.062 0.000 2.475 159 Q HA -0.182 4.165 4.340 0.011 0.000 0.280 159 Q C 0.846 176.841 176.000 -0.009 0.000 1.234 159 Q CA 0.400 56.187 55.803 -0.026 0.000 0.873 159 Q CB -2.139 26.589 28.738 -0.016 0.000 1.256 159 Q HN 0.124 nan 8.270 nan 0.000 0.475 160 V N -1.667 118.239 119.914 -0.014 0.000 2.825 160 V HA 0.252 4.379 4.120 0.011 0.000 0.246 160 V C 0.827 176.933 176.094 0.020 0.000 1.068 160 V CA 1.490 63.810 62.300 0.034 0.000 1.088 160 V CB 0.731 32.580 31.823 0.044 0.000 0.733 160 V HN 0.526 nan 8.190 nan 0.000 0.468 161 A N -0.618 122.198 122.820 -0.006 0.000 2.566 161 A HA 0.893 5.220 4.320 0.011 0.000 0.292 161 A C -0.751 176.851 177.584 0.029 0.000 1.112 161 A CA -0.023 52.022 52.037 0.014 0.000 0.707 161 A CB 1.510 20.551 19.000 0.069 0.000 1.302 161 A HN 0.378 nan 8.150 nan 0.000 0.409 162 A N 0.076 122.943 122.820 0.079 0.000 2.312 162 A HA 0.740 5.067 4.320 0.011 0.000 0.326 162 A C -0.773 176.902 177.584 0.151 0.000 1.172 162 A CA -0.460 51.655 52.037 0.130 0.000 0.821 162 A CB 0.862 19.965 19.000 0.172 0.000 1.166 162 A HN 1.470 nan 8.150 nan 0.000 0.493 163 V N 1.347 121.295 119.914 0.057 0.000 2.686 163 V HA 0.474 4.600 4.120 0.011 0.000 0.306 163 V C -0.242 175.768 176.094 -0.140 0.000 1.065 163 V CA -0.499 61.695 62.300 -0.178 0.000 0.894 163 V CB 2.209 33.781 31.823 -0.418 0.000 1.004 163 V HN 0.915 nan 8.190 nan 0.000 0.424 164 T N 4.925 119.377 114.554 -0.170 0.000 2.743 164 T HA 0.553 4.910 4.350 0.011 0.000 0.292 164 T C -0.518 174.047 174.700 -0.226 0.000 0.972 164 T CA 0.018 62.090 62.100 -0.048 0.000 0.967 164 T CB 0.178 69.121 68.868 0.125 0.000 0.926 164 T HN 0.329 nan 8.240 nan 0.000 0.459 165 F N 2.908 122.875 119.950 0.028 0.000 2.368 165 F HA 0.305 4.838 4.527 0.009 0.000 0.362 165 F C 0.549 176.350 175.800 0.001 0.000 1.137 165 F CA -0.905 57.098 58.000 0.006 0.000 1.161 165 F CB 0.348 39.344 39.000 -0.006 0.000 1.265 165 F HN 0.222 nan 8.300 nan 0.000 0.530 166 V N 6.198 126.182 119.914 0.117 0.000 2.479 166 V HA 0.121 4.248 4.120 0.011 0.000 0.281 166 V C -1.693 174.428 176.094 0.044 0.000 1.031 166 V CA -1.605 60.735 62.300 0.067 0.000 1.038 166 V CB 0.093 31.936 31.823 0.034 0.000 0.981 166 V HN 0.444 nan 8.190 nan 0.000 0.478 167 P HA 0.175 nan 4.420 nan 0.000 0.272 167 P C -0.348 176.917 177.300 -0.058 0.000 1.230 167 P CA -0.064 63.025 63.100 -0.020 0.000 0.788 167 P CB 0.936 32.632 31.700 -0.007 0.000 0.949 168 V N -0.962 118.875 119.914 -0.128 0.000 2.732 168 V HA 0.342 4.469 4.120 0.011 0.000 0.297 168 V C 0.616 176.654 176.094 -0.093 0.000 1.060 168 V CA -0.672 61.530 62.300 -0.164 0.000 1.038 168 V CB 0.691 32.296 31.823 -0.363 0.000 1.003 168 V HN 0.632 nan 8.190 nan 0.000 0.481 169 S N 2.168 117.825 115.700 -0.072 0.000 2.533 169 S HA 0.146 4.623 4.470 0.011 0.000 0.282 169 S C 0.995 175.605 174.600 0.016 0.000 1.304 169 S CA 0.133 58.322 58.200 -0.020 0.000 1.063 169 S CB 0.531 63.721 63.200 -0.016 0.000 0.881 169 S HN 1.049 nan 8.310 nan 0.000 0.493 170 K N 3.898 124.355 120.400 0.096 0.000 2.365 170 K HA -0.015 4.312 4.320 0.011 0.000 0.199 170 K C 1.557 178.339 176.600 0.304 0.000 1.045 170 K CA 1.301 57.721 56.287 0.223 0.000 0.962 170 K CB -0.139 32.466 32.500 0.175 0.000 0.759 170 K HN 0.554 nan 8.250 nan 0.000 0.469 171 V N -0.240 119.788 119.914 0.190 0.000 2.379 171 V HA -0.075 4.052 4.120 0.011 0.000 0.243 171 V C 1.740 177.986 176.094 0.254 0.000 1.035 171 V CA 2.124 64.550 62.300 0.210 0.000 1.035 171 V CB 0.089 31.983 31.823 0.118 0.000 0.673 171 V HN 0.508 nan 8.190 nan 0.000 0.457 172 S N -0.798 114.947 115.700 0.076 0.000 2.502 172 S HA 0.321 4.798 4.470 0.011 0.000 0.215 172 S C 1.804 176.165 174.600 -0.397 0.000 1.009 172 S CA 0.889 59.074 58.200 -0.026 0.000 0.908 172 S CB 0.403 63.591 63.200 -0.020 0.000 0.801 172 S HN 1.910 nan 8.310 nan 0.000 0.505 173 G N 0.999 109.398 108.800 -0.667 0.000 2.168 173 G HA2 -0.259 3.708 3.960 0.011 0.000 0.257 173 G HA3 -0.259 3.708 3.960 0.011 0.000 0.257 173 G C -0.195 174.534 174.900 -0.284 0.000 0.997 173 G CA 0.606 45.157 45.100 -0.915 0.000 0.708 173 G HN 0.650 nan 8.290 nan 0.000 0.520 174 Q N -0.141 119.547 119.800 -0.187 0.000 2.351 174 Q HA 0.584 4.931 4.340 0.011 0.000 0.273 174 Q C 0.306 176.257 176.000 -0.083 0.000 1.077 174 Q CA -0.260 55.487 55.803 -0.092 0.000 0.843 174 Q CB 1.381 30.087 28.738 -0.054 0.000 1.367 174 Q HN 0.400 nan 8.270 nan 0.000 0.449 175 T N -0.669 113.849 114.554 -0.060 0.000 2.769 175 T HA 0.147 4.504 4.350 0.011 0.000 0.293 175 T C 0.093 174.779 174.700 -0.022 0.000 0.931 175 T CA -0.720 61.356 62.100 -0.040 0.000 1.139 175 T CB 0.382 69.236 68.868 -0.023 0.000 0.881 175 T HN 0.289 nan 8.240 nan 0.000 0.532 176 E N 2.606 122.796 120.200 -0.017 0.000 2.415 176 E HA 0.125 4.482 4.350 0.011 0.000 0.263 176 E C 1.162 177.763 176.600 0.001 0.000 0.995 176 E CA -0.513 55.883 56.400 -0.006 0.000 0.915 176 E CB 0.691 30.391 29.700 -0.000 0.000 0.951 176 E HN 0.491 nan 8.360 nan 0.000 0.449 177 V N 3.669 123.585 119.914 0.003 0.000 2.392 177 V HA -0.279 3.848 4.120 0.011 0.000 0.249 177 V C 1.267 177.367 176.094 0.010 0.000 1.059 177 V CA 1.954 64.258 62.300 0.007 0.000 1.051 177 V CB -0.351 31.476 31.823 0.007 0.000 0.658 177 V HN 0.580 nan 8.190 nan 0.000 0.455 178 D N 0.071 120.477 120.400 0.010 0.000 2.178 178 D HA -0.133 4.514 4.640 0.011 0.000 0.202 178 D C 1.889 178.197 176.300 0.014 0.000 0.974 178 D CA 1.265 55.272 54.000 0.012 0.000 0.841 178 D CB -0.284 40.522 40.800 0.011 0.000 0.953 178 D HN 0.450 nan 8.370 nan 0.000 0.478 179 D N 0.388 120.797 120.400 0.014 0.000 2.144 179 D HA -0.053 4.594 4.640 0.011 0.000 0.200 179 D C 2.328 178.641 176.300 0.023 0.000 0.978 179 D CA 0.292 54.302 54.000 0.017 0.000 0.833 179 D CB -0.149 40.660 40.800 0.015 0.000 0.961 179 D HN 0.279 nan 8.370 nan 0.000 0.470 180 I N 0.695 121.277 120.570 0.020 0.000 2.179 180 I HA -0.223 3.954 4.170 0.011 0.000 0.242 180 I C 2.268 178.403 176.117 0.030 0.000 1.088 180 I CA 0.624 61.939 61.300 0.024 0.000 1.357 180 I CB -0.067 37.944 38.000 0.018 0.000 1.051 180 I HN 0.021 nan 8.210 nan 0.000 0.409 181 L N 0.505 121.742 121.223 0.024 0.000 2.141 181 L HA -0.136 4.211 4.340 0.011 0.000 0.209 181 L C 2.734 179.618 176.870 0.024 0.000 1.094 181 L CA 1.837 56.691 54.840 0.023 0.000 0.763 181 L CB -1.453 40.617 42.059 0.017 0.000 0.908 181 L HN 0.248 nan 8.230 nan 0.000 0.437 182 A N -0.461 122.372 122.820 0.022 0.000 2.119 182 A HA 0.047 4.374 4.320 0.011 0.000 0.217 182 A C 2.276 179.874 177.584 0.023 0.000 1.153 182 A CA 1.180 53.228 52.037 0.019 0.000 0.692 182 A CB -0.323 18.686 19.000 0.016 0.000 0.799 182 A HN 0.358 nan 8.150 nan 0.000 0.458 183 A N -0.559 122.287 122.820 0.042 0.000 2.208 183 A HA 0.405 4.732 4.320 0.011 0.000 0.209 183 A C 0.810 178.447 177.584 0.089 0.000 1.161 183 A CA 0.072 52.151 52.037 0.070 0.000 0.782 183 A CB -0.381 18.683 19.000 0.107 0.000 0.816 183 A HN 0.210 nan 8.150 nan 0.000 0.477 184 V N 1.386 121.337 119.914 0.062 0.000 2.655 184 V HA 0.146 4.273 4.120 0.011 0.000 0.300 184 V C 0.588 176.675 176.094 -0.012 0.000 1.044 184 V CA 0.378 62.714 62.300 0.059 0.000 1.095 184 V CB 0.335 32.182 31.823 0.041 0.000 0.952 184 V HN 0.566 nan 8.190 nan 0.000 0.485 185 R N 4.493 124.971 120.500 -0.036 0.000 2.888 185 R HA 0.404 4.751 4.340 0.011 0.000 0.266 185 R C -1.955 174.330 176.300 -0.026 0.000 1.020 185 R CA -1.821 54.221 56.100 -0.098 0.000 0.963 185 R CB 1.039 31.172 30.300 -0.279 0.000 1.197 185 R HN 0.306 nan 8.270 nan 0.000 0.481 186 P HA -0.161 nan 4.420 nan 0.000 0.216 186 P C 0.954 178.278 177.300 0.039 0.000 1.150 186 P CA 1.538 64.643 63.100 0.009 0.000 0.837 186 P CB 0.045 31.750 31.700 0.009 0.000 0.786 187 T N -5.577 108.999 114.554 0.036 0.000 3.148 187 T HA 0.058 4.415 4.350 0.011 0.000 0.253 187 T C 0.673 175.399 174.700 0.044 0.000 1.134 187 T CA 0.041 62.188 62.100 0.078 0.000 1.051 187 T CB -1.300 67.589 68.868 0.035 0.000 0.959 187 T HN -0.047 nan 8.240 nan 0.000 0.525 188 T N 2.910 117.508 114.554 0.074 0.000 2.928 188 T HA 0.241 4.598 4.350 0.011 0.000 0.305 188 T C 0.941 175.611 174.700 -0.050 0.000 1.035 188 T CA -0.412 61.736 62.100 0.081 0.000 1.145 188 T CB 0.843 69.813 68.868 0.171 0.000 0.963 188 T HN 0.175 nan 8.240 nan 0.000 0.545 189 R N 0.981 121.352 120.500 -0.215 0.000 2.507 189 R HA 0.330 4.677 4.340 0.011 0.000 0.230 189 R C -0.582 175.598 176.300 -0.200 0.000 0.897 189 R CA -0.140 55.845 56.100 -0.193 0.000 1.006 189 R CB 0.239 30.395 30.300 -0.239 0.000 1.341 189 R HN 0.474 nan 8.270 nan 0.000 0.604 190 L N 0.447 121.473 121.223 -0.328 0.000 2.513 190 L HA 0.452 4.799 4.340 0.011 0.000 0.261 190 L C -1.533 175.289 176.870 -0.080 0.000 0.945 190 L CA -0.718 54.032 54.840 -0.149 0.000 0.848 190 L CB 2.441 44.412 42.059 -0.146 0.000 1.334 190 L HN -0.266 nan 8.230 nan 0.000 0.407 191 V N 3.034 122.967 119.914 0.031 0.000 2.370 191 V HA 0.590 4.717 4.120 0.011 0.000 0.283 191 V C -0.018 176.154 176.094 0.129 0.000 1.023 191 V CA -0.351 61.980 62.300 0.051 0.000 0.857 191 V CB 1.449 33.297 31.823 0.043 0.000 0.985 191 V HN 0.819 nan 8.190 nan 0.000 0.443 192 T N 6.801 121.438 114.554 0.137 0.000 2.833 192 T HA 0.646 5.003 4.350 0.011 0.000 0.297 192 T C -0.963 173.804 174.700 0.112 0.000 1.015 192 T CA -0.381 61.841 62.100 0.203 0.000 0.963 192 T CB 0.094 69.159 68.868 0.329 0.000 0.955 192 T HN 0.355 nan 8.240 nan 0.000 0.449 193 I N 6.607 127.210 120.570 0.055 0.000 2.478 193 I HA 0.327 4.504 4.170 0.011 0.000 0.287 193 I C 0.558 176.671 176.117 -0.006 0.000 1.042 193 I CA -1.057 60.261 61.300 0.029 0.000 1.067 193 I CB 1.854 39.866 38.000 0.020 0.000 1.233 193 I HN 0.822 nan 8.210 nan 0.000 0.431 194 M N 4.720 124.331 119.600 0.018 0.000 2.248 194 M HA 0.092 4.578 4.480 0.011 0.000 0.345 194 M C 0.544 176.844 176.300 0.001 0.000 1.243 194 M CA 0.123 55.429 55.300 0.009 0.000 1.090 194 M CB 0.999 33.633 32.600 0.055 0.000 1.683 194 M HN 0.509 nan 8.290 nan 0.000 0.450 195 L N 4.110 125.322 121.223 -0.018 0.000 2.046 195 L HA 0.211 4.558 4.340 0.011 0.000 0.208 195 L C 0.619 177.496 176.870 0.012 0.000 1.077 195 L CA 2.077 56.910 54.840 -0.013 0.000 0.747 195 L CB -0.401 41.641 42.059 -0.028 0.000 0.896 195 L HN 0.955 nan 8.230 nan 0.000 0.432 196 A N -0.586 122.250 122.820 0.027 0.000 2.455 196 A HA 0.388 4.715 4.320 0.011 0.000 0.300 196 A C -0.715 176.911 177.584 0.071 0.000 1.040 196 A CA -0.685 51.381 52.037 0.047 0.000 0.697 196 A CB 0.525 19.548 19.000 0.039 0.000 1.265 196 A HN 0.211 nan 8.150 nan 0.000 0.407 197 N N 1.582 120.343 118.700 0.102 0.000 2.520 197 N HA -0.023 4.724 4.740 0.011 0.000 0.273 197 N C 0.513 176.091 175.510 0.113 0.000 1.155 197 N CA -0.087 53.046 53.050 0.139 0.000 0.967 197 N CB 0.817 39.449 38.487 0.241 0.000 1.092 197 N HN 0.771 nan 8.380 nan 0.000 0.457 198 N N 3.579 122.353 118.700 0.122 0.000 2.331 198 N HA -0.134 4.612 4.740 0.011 0.000 0.180 198 N C 0.630 176.192 175.510 0.087 0.000 1.019 198 N CA 1.264 54.376 53.050 0.103 0.000 0.881 198 N CB -0.075 38.489 38.487 0.129 0.000 0.972 198 N HN 0.646 nan 8.380 nan 0.000 0.435 199 E N -0.101 120.156 120.200 0.095 0.000 2.102 199 E HA -0.027 4.330 4.350 0.011 0.000 0.190 199 E C 1.401 178.011 176.600 0.017 0.000 0.971 199 E CA 1.566 58.002 56.400 0.061 0.000 0.821 199 E CB 0.113 29.862 29.700 0.081 0.000 0.777 199 E HN 0.645 nan 8.360 nan 0.000 0.460 200 T N -3.563 110.984 114.554 -0.011 0.000 3.014 200 T HA 0.259 4.616 4.350 0.011 0.000 0.250 200 T C 1.632 176.321 174.700 -0.018 0.000 1.060 200 T CA 0.541 62.588 62.100 -0.087 0.000 1.040 200 T CB 0.792 69.456 68.868 -0.339 0.000 0.971 200 T HN 0.255 nan 8.240 nan 0.000 0.497 201 G N 1.652 110.468 108.800 0.026 0.000 2.184 201 G HA2 -0.244 3.723 3.960 0.011 0.000 0.264 201 G HA3 -0.244 3.723 3.960 0.011 0.000 0.264 201 G C 0.078 175.006 174.900 0.047 0.000 0.975 201 G CA 0.182 45.307 45.100 0.043 0.000 0.642 201 G HN 0.667 nan 8.290 nan 0.000 0.536 202 I N 1.003 121.600 120.570 0.044 0.000 2.710 202 I HA 0.242 4.419 4.170 0.011 0.000 0.286 202 I C 1.003 177.159 176.117 0.064 0.000 1.181 202 I CA -0.028 61.305 61.300 0.056 0.000 1.430 202 I CB 1.078 39.107 38.000 0.049 0.000 1.367 202 I HN -0.060 nan 8.210 nan 0.000 0.577 203 V N 7.511 127.451 119.914 0.044 0.000 2.465 203 V HA 0.278 4.405 4.120 0.011 0.000 0.279 203 V C 0.476 176.585 176.094 0.024 0.000 1.045 203 V CA -0.656 61.664 62.300 0.033 0.000 0.938 203 V CB 1.310 33.147 31.823 0.023 0.000 0.986 203 V HN 0.546 nan 8.190 nan 0.000 0.467 204 M N 6.809 126.421 119.600 0.020 0.000 2.342 204 M HA 0.373 4.860 4.480 0.011 0.000 0.332 204 M C -2.087 174.214 176.300 0.002 0.000 1.166 204 M CA -2.787 52.519 55.300 0.010 0.000 1.086 204 M CB 1.060 33.666 32.600 0.010 0.000 1.541 204 M HN 0.324 nan 8.290 nan 0.000 0.462 205 P HA 0.119 nan 4.420 nan 0.000 0.218 205 P C 0.783 178.082 177.300 -0.002 0.000 1.793 205 P CA 0.019 63.118 63.100 -0.001 0.000 0.941 205 P CB -0.275 31.424 31.700 -0.001 0.000 1.919 206 V N 1.813 121.724 119.914 -0.005 0.000 2.343 206 V HA -0.144 3.983 4.120 0.011 0.000 0.247 206 V C -0.320 175.771 176.094 -0.006 0.000 1.051 206 V CA 2.167 64.463 62.300 -0.006 0.000 1.036 206 V CB -2.125 29.689 31.823 -0.015 0.000 0.654 206 V HN 0.307 nan 8.190 nan 0.000 0.451 207 P HA -0.197 nan 4.420 nan 0.000 0.215 207 P C 1.664 178.960 177.300 -0.006 0.000 1.153 207 P CA 1.629 64.722 63.100 -0.012 0.000 0.853 207 P CB 0.061 31.752 31.700 -0.016 0.000 0.788 208 E N -0.395 119.803 120.200 -0.003 0.000 2.107 208 E HA -0.123 4.233 4.350 0.011 0.000 0.191 208 E C 1.927 178.529 176.600 0.004 0.000 0.982 208 E CA 0.672 57.072 56.400 0.000 0.000 0.809 208 E CB -0.493 29.208 29.700 0.001 0.000 0.756 208 E HN 0.122 nan 8.360 nan 0.000 0.459 209 I N 0.788 121.361 120.570 0.005 0.000 2.127 209 I HA -0.286 3.890 4.170 0.011 0.000 0.241 209 I C 2.519 178.644 176.117 0.013 0.000 1.075 209 I CA 1.183 62.489 61.300 0.011 0.000 1.334 209 I CB -0.249 37.759 38.000 0.013 0.000 1.040 209 I HN 0.089 nan 8.210 nan 0.000 0.405 210 S N -0.109 115.597 115.700 0.011 0.000 2.370 210 S HA -0.284 4.193 4.470 0.011 0.000 0.226 210 S C 1.911 176.515 174.600 0.007 0.000 1.033 210 S CA 1.500 59.708 58.200 0.012 0.000 1.011 210 S CB -0.308 62.896 63.200 0.007 0.000 0.852 210 S HN 0.390 nan 8.310 nan 0.000 0.457 211 Q N 1.172 120.973 119.800 0.002 0.000 2.050 211 Q HA 0.004 4.351 4.340 0.011 0.000 0.202 211 Q C 2.206 178.209 176.000 0.004 0.000 0.980 211 Q CA 1.334 57.138 55.803 0.001 0.000 0.840 211 Q CB -0.028 28.709 28.738 -0.002 0.000 0.898 211 Q HN 0.235 nan 8.270 nan 0.000 0.424 212 R N -0.217 120.287 120.500 0.007 0.000 2.090 212 R HA -0.019 4.328 4.340 0.011 0.000 0.228 212 R C 2.102 178.409 176.300 0.012 0.000 1.110 212 R CA 0.824 56.929 56.100 0.009 0.000 0.973 212 R CB -0.371 29.934 30.300 0.010 0.000 0.869 212 R HN 0.365 nan 8.270 nan 0.000 0.440 213 I N 1.222 121.801 120.570 0.015 0.000 2.315 213 I HA -0.246 3.931 4.170 0.011 0.000 0.248 213 I C 2.428 178.555 176.117 0.017 0.000 1.117 213 I CA 1.178 62.489 61.300 0.019 0.000 1.404 213 I CB -0.737 37.278 38.000 0.024 0.000 1.071 213 I HN 0.164 nan 8.210 nan 0.000 0.419 214 K N 1.184 121.592 120.400 0.013 0.000 2.057 214 K HA -0.163 4.164 4.320 0.011 0.000 0.207 214 K C 2.186 178.792 176.600 0.011 0.000 1.049 214 K CA 1.598 57.892 56.287 0.010 0.000 0.931 214 K CB 0.040 32.542 32.500 0.004 0.000 0.714 214 K HN 0.242 nan 8.250 nan 0.000 0.440 215 A N 1.141 123.967 122.820 0.009 0.000 1.898 215 A HA -0.118 4.209 4.320 0.011 0.000 0.216 215 A C 2.021 179.611 177.584 0.011 0.000 1.181 215 A CA 1.151 53.193 52.037 0.009 0.000 0.620 215 A CB -0.616 18.388 19.000 0.007 0.000 0.819 215 A HN 0.376 nan 8.150 nan 0.000 0.442 216 L N 0.653 121.883 121.223 0.012 0.000 2.042 216 L HA -0.199 4.148 4.340 0.011 0.000 0.210 216 L C 1.789 178.668 176.870 0.016 0.000 1.076 216 L CA 2.303 57.151 54.840 0.014 0.000 0.749 216 L CB -0.885 41.183 42.059 0.016 0.000 0.893 216 L HN 0.333 nan 8.230 nan 0.000 0.432 217 N N -0.335 118.376 118.700 0.018 0.000 2.149 217 N HA -0.207 4.540 4.740 0.011 0.000 0.188 217 N C 1.798 177.320 175.510 0.020 0.000 1.019 217 N CA 1.468 54.530 53.050 0.021 0.000 0.857 217 N CB -0.252 38.250 38.487 0.025 0.000 0.997 217 N HN 0.591 nan 8.380 nan 0.000 0.426 218 Q N 0.583 120.393 119.800 0.017 0.000 2.084 218 Q HA -0.118 4.229 4.340 0.011 0.000 0.202 218 Q C 1.714 177.722 176.000 0.013 0.000 0.978 218 Q CA 1.076 56.888 55.803 0.015 0.000 0.844 218 Q CB -0.101 28.644 28.738 0.013 0.000 0.898 218 Q HN 0.533 nan 8.270 nan 0.000 0.426 219 E N 0.529 120.736 120.200 0.012 0.000 2.051 219 E HA -0.163 4.194 4.350 0.011 0.000 0.192 219 E C 2.115 178.722 176.600 0.011 0.000 0.991 219 E CA 0.743 57.149 56.400 0.010 0.000 0.799 219 E CB -0.003 29.702 29.700 0.009 0.000 0.748 219 E HN 0.240 nan 8.360 nan 0.000 0.449 220 R N 0.374 120.882 120.500 0.013 0.000 2.083 220 R HA -0.132 4.215 4.340 0.011 0.000 0.237 220 R C 2.468 178.776 176.300 0.013 0.000 1.137 220 R CA 1.312 57.421 56.100 0.014 0.000 0.951 220 R CB -0.467 29.844 30.300 0.018 0.000 0.851 220 R HN 0.061 nan 8.270 nan 0.000 0.434 221 V N 1.030 120.954 119.914 0.016 0.000 2.407 221 V HA -0.237 3.890 4.120 0.011 0.000 0.248 221 V C 2.384 178.485 176.094 0.012 0.000 1.055 221 V CA 1.907 64.217 62.300 0.016 0.000 1.049 221 V CB -0.681 31.154 31.823 0.021 0.000 0.662 221 V HN 0.431 nan 8.190 nan 0.000 0.455 222 A N -0.273 122.554 122.820 0.011 0.000 2.019 222 A HA 0.039 4.365 4.320 0.011 0.000 0.219 222 A C 2.084 179.672 177.584 0.006 0.000 1.164 222 A CA 1.712 53.753 52.037 0.008 0.000 0.644 222 A CB -0.393 18.611 19.000 0.008 0.000 0.805 222 A HN 0.612 nan 8.150 nan 0.000 0.449 223 A N -1.834 120.990 122.820 0.006 0.000 2.423 223 A HA 0.464 4.791 4.320 0.011 0.000 0.246 223 A C 1.519 179.105 177.584 0.002 0.000 1.278 223 A CA 0.898 52.938 52.037 0.004 0.000 0.903 223 A CB -0.851 18.151 19.000 0.004 0.000 0.997 223 A HN 1.803 nan 8.150 nan 0.000 0.510 224 G N -1.056 107.745 108.800 0.003 0.000 2.160 224 G HA2 -0.168 3.799 3.960 0.011 0.000 0.251 224 G HA3 -0.168 3.799 3.960 0.011 0.000 0.251 224 G C -0.305 174.594 174.900 -0.001 0.000 1.008 224 G CA 0.339 45.439 45.100 -0.001 0.000 0.724 224 G HN 0.382 nan 8.290 nan 0.000 0.514 225 L N 0.739 121.965 121.223 0.005 0.000 2.313 225 L HA 0.586 4.933 4.340 0.011 0.000 0.283 225 L C -1.872 175.007 176.870 0.014 0.000 1.013 225 L CA -2.608 52.238 54.840 0.009 0.000 0.816 225 L CB 1.522 43.589 42.059 0.013 0.000 1.236 225 L HN -0.154 nan 8.230 nan 0.000 0.419 226 P HA 0.167 nan 4.420 nan 0.000 0.269 226 P C -2.488 174.834 177.300 0.036 0.000 1.215 226 P CA -0.896 62.218 63.100 0.023 0.000 0.780 226 P CB -0.106 31.599 31.700 0.009 0.000 0.898 227 P HA 0.120 nan 4.420 nan 0.000 0.271 227 P C -0.392 176.940 177.300 0.053 0.000 1.218 227 P CA 0.426 63.556 63.100 0.049 0.000 0.780 227 P CB 0.505 32.239 31.700 0.056 0.000 0.901 228 I N 2.651 123.247 120.570 0.042 0.000 2.342 228 I HA 0.198 4.374 4.170 0.011 0.000 0.291 228 I C 0.811 176.962 176.117 0.057 0.000 1.010 228 I CA -0.685 60.637 61.300 0.037 0.000 1.308 228 I CB 0.441 38.456 38.000 0.024 0.000 1.400 228 I HN 0.110 nan 8.210 nan 0.000 0.488 229 L N 6.515 127.790 121.223 0.087 0.000 2.421 229 L HA 0.531 4.878 4.340 0.011 0.000 0.263 229 L C -0.431 176.536 176.870 0.162 0.000 1.122 229 L CA -0.832 54.088 54.840 0.134 0.000 0.804 229 L CB 1.417 43.630 42.059 0.257 0.000 1.150 229 L HN 0.280 nan 8.230 nan 0.000 0.457 230 V N 0.703 120.724 119.914 0.179 0.000 2.487 230 V HA 0.360 4.487 4.120 0.011 0.000 0.298 230 V C -0.500 175.792 176.094 0.330 0.000 1.028 230 V CA -0.643 61.774 62.300 0.195 0.000 0.860 230 V CB 1.487 33.373 31.823 0.105 0.000 0.991 230 V HN 0.689 nan 8.190 nan 0.000 0.427 231 H N 2.696 121.911 119.070 0.242 0.000 2.524 231 H HA 0.612 5.174 4.556 0.011 0.000 0.353 231 H C -1.311 174.111 175.328 0.157 0.000 1.136 231 H CA -0.261 55.948 56.048 0.268 0.000 1.193 231 H CB 2.385 32.279 29.762 0.220 0.000 1.558 231 H HN 0.648 nan 8.280 nan 0.000 0.515 232 T N 3.236 117.490 114.554 -0.500 0.000 2.848 232 T HA 0.056 4.413 4.350 0.011 0.000 0.285 232 T C -0.904 173.392 174.700 -0.674 0.000 0.995 232 T CA -0.826 60.984 62.100 -0.483 0.000 0.970 232 T CB 0.924 69.692 68.868 -0.166 0.000 0.976 232 T HN 0.651 nan 8.240 nan 0.000 0.441 233 D N 3.961 124.098 120.400 -0.439 0.000 2.359 233 D HA 0.327 4.974 4.640 0.011 0.000 0.250 233 D C 0.727 176.991 176.300 -0.061 0.000 1.264 233 D CA -0.349 53.576 54.000 -0.125 0.000 0.911 233 D CB 0.706 41.526 40.800 0.034 0.000 1.056 233 D HN 0.618 nan 8.370 nan 0.000 0.499 234 A N 3.580 126.377 122.820 -0.038 0.000 2.370 234 A HA 0.385 4.712 4.320 0.011 0.000 0.238 234 A C 1.937 179.528 177.584 0.011 0.000 1.289 234 A CA 0.507 52.531 52.037 -0.020 0.000 0.885 234 A CB -0.144 18.834 19.000 -0.035 0.000 0.961 234 A HN 0.588 nan 8.150 nan 0.000 0.499 235 A N -0.356 122.476 122.820 0.019 0.000 1.917 235 A HA -0.219 4.108 4.320 0.011 0.000 0.219 235 A C 1.980 179.585 177.584 0.035 0.000 1.182 235 A CA 1.696 53.749 52.037 0.026 0.000 0.633 235 A CB -0.264 18.710 19.000 -0.043 0.000 0.819 235 A HN 0.470 nan 8.150 nan 0.000 0.448 236 Q N -1.555 118.259 119.800 0.025 0.000 2.392 236 Q HA 0.270 4.616 4.340 0.011 0.000 0.203 236 Q C 1.942 177.968 176.000 0.042 0.000 0.917 236 Q CA 0.870 56.695 55.803 0.037 0.000 0.939 236 Q CB 0.116 28.880 28.738 0.042 0.000 1.063 236 Q HN 0.686 nan 8.270 nan 0.000 0.516 237 A N 0.110 122.945 122.820 0.025 0.000 2.014 237 A HA 0.159 4.486 4.320 0.011 0.000 0.210 237 A C 1.036 178.615 177.584 -0.008 0.000 1.188 237 A CA -0.123 51.919 52.037 0.010 0.000 0.731 237 A CB -0.032 18.962 19.000 -0.010 0.000 0.858 237 A HN 0.244 nan 8.150 nan 0.000 0.464 238 L N 0.337 121.540 121.223 -0.033 0.000 2.559 238 L HA 0.291 4.638 4.340 0.011 0.000 0.274 238 L C 1.565 178.378 176.870 -0.094 0.000 1.205 238 L CA 0.983 55.730 54.840 -0.155 0.000 0.907 238 L CB 0.153 42.024 42.059 -0.314 0.000 1.153 238 L HN 0.629 nan 8.230 nan 0.000 0.490 239 G N 2.505 111.247 108.800 -0.096 0.000 2.179 239 G HA2 -0.306 3.661 3.960 0.011 0.000 0.260 239 G HA3 -0.306 3.661 3.960 0.011 0.000 0.260 239 G C 0.971 175.943 174.900 0.120 0.000 0.977 239 G CA 0.593 45.728 45.100 0.058 0.000 0.641 239 G HN 0.699 nan 8.290 nan 0.000 0.533 240 K N -0.243 120.203 120.400 0.077 0.000 2.399 240 K HA 0.222 4.549 4.320 0.011 0.000 0.196 240 K C 1.067 177.704 176.600 0.062 0.000 1.117 240 K CA 1.010 57.347 56.287 0.084 0.000 0.965 240 K CB 0.473 33.014 32.500 0.070 0.000 0.983 240 K HN 0.724 nan 8.250 nan 0.000 0.531 241 Q N 0.219 120.038 119.800 0.032 0.000 2.534 241 Q HA 0.320 4.667 4.340 0.011 0.000 0.290 241 Q C -1.202 174.790 176.000 -0.013 0.000 0.991 241 Q CA -1.097 54.714 55.803 0.012 0.000 0.783 241 Q CB 1.563 30.306 28.738 0.008 0.000 1.470 241 Q HN -0.098 nan 8.270 nan 0.000 0.406 242 R N 0.915 121.401 120.500 -0.023 0.000 2.522 242 R HA 0.258 4.605 4.340 0.011 0.000 0.284 242 R C -1.188 175.077 176.300 -0.057 0.000 1.032 242 R CA 0.123 56.197 56.100 -0.043 0.000 1.049 242 R CB 0.475 30.750 30.300 -0.042 0.000 0.956 242 R HN 0.484 nan 8.270 nan 0.000 0.422 243 V N 5.408 125.273 119.914 -0.082 0.000 2.407 243 V HA 0.215 4.342 4.120 0.011 0.000 0.291 243 V C -0.365 175.656 176.094 -0.121 0.000 1.018 243 V CA -0.553 61.687 62.300 -0.100 0.000 0.842 243 V CB 1.494 33.247 31.823 -0.118 0.000 0.996 243 V HN 0.786 nan 8.190 nan 0.000 0.426 244 D N 3.513 123.840 120.400 -0.120 0.000 2.696 244 D HA 0.250 4.897 4.640 0.011 0.000 0.251 244 D C 0.835 177.036 176.300 -0.165 0.000 1.188 244 D CA -0.378 53.540 54.000 -0.137 0.000 0.876 244 D CB 2.746 43.487 40.800 -0.099 0.000 1.334 244 D HN 0.380 nan 8.370 nan 0.000 0.540 245 V N 1.976 121.740 119.914 -0.249 0.000 2.626 245 V HA -0.094 4.033 4.120 0.011 0.000 0.252 245 V C 1.576 177.575 176.094 -0.157 0.000 1.067 245 V CA 1.087 63.206 62.300 -0.302 0.000 1.081 245 V CB -0.293 31.130 31.823 -0.667 0.000 0.686 245 V HN 0.392 nan 8.190 nan 0.000 0.468 246 E N 0.714 120.840 120.200 -0.123 0.000 2.112 246 E HA -0.107 4.250 4.350 0.011 0.000 0.190 246 E C 1.979 178.540 176.600 -0.064 0.000 0.979 246 E CA 1.367 57.721 56.400 -0.078 0.000 0.814 246 E CB -0.498 29.161 29.700 -0.068 0.000 0.762 246 E HN 0.648 nan 8.360 nan 0.000 0.460 247 D N 0.877 121.236 120.400 -0.068 0.000 2.117 247 D HA -0.100 4.547 4.640 0.011 0.000 0.197 247 D C 2.192 178.462 176.300 -0.050 0.000 0.987 247 D CA 0.700 54.668 54.000 -0.054 0.000 0.829 247 D CB -0.174 40.594 40.800 -0.053 0.000 0.961 247 D HN 0.156 nan 8.370 nan 0.000 0.460 248 L N -0.442 120.743 121.223 -0.063 0.000 2.156 248 L HA 0.034 4.381 4.340 0.011 0.000 0.208 248 L C 1.858 178.710 176.870 -0.030 0.000 1.095 248 L CA 0.982 55.792 54.840 -0.049 0.000 0.770 248 L CB -0.318 41.702 42.059 -0.066 0.000 0.914 248 L HN 0.203 nan 8.230 nan 0.000 0.439 249 G N -0.010 108.771 108.800 -0.031 0.000 2.176 249 G HA2 -0.259 3.708 3.960 0.011 0.000 0.253 249 G HA3 -0.259 3.708 3.960 0.011 0.000 0.253 249 G C 0.410 175.315 174.900 0.010 0.000 0.979 249 G CA 0.205 45.296 45.100 -0.014 0.000 0.641 249 G HN 0.284 nan 8.290 nan 0.000 0.530 250 V N -2.074 117.860 119.914 0.032 0.000 2.881 250 V HA 0.613 4.740 4.120 0.011 0.000 0.303 250 V C 1.062 177.225 176.094 0.116 0.000 1.070 250 V CA 0.433 62.782 62.300 0.082 0.000 1.074 250 V CB 1.401 33.285 31.823 0.102 0.000 1.012 250 V HN 0.081 nan 8.190 nan 0.000 0.482 251 D N 1.545 121.956 120.400 0.019 0.000 2.271 251 D HA 0.180 4.827 4.640 0.011 0.000 0.206 251 D C -0.041 175.968 176.300 -0.485 0.000 0.967 251 D CA 1.347 55.185 54.000 -0.269 0.000 0.867 251 D CB 0.282 40.843 40.800 -0.398 0.000 0.960 251 D HN 0.591 nan 8.370 nan 0.000 0.509 252 F N 0.130 120.195 119.950 0.193 0.000 2.588 252 F HA 0.514 5.048 4.527 0.013 0.000 0.310 252 F C -0.452 175.581 175.800 0.389 0.000 1.082 252 F CA -1.063 57.095 58.000 0.264 0.000 0.929 252 F CB 2.579 41.743 39.000 0.274 0.000 1.254 252 F HN -0.349 nan 8.300 nan 0.000 0.455 253 L N 1.559 123.143 121.223 0.603 0.000 2.505 253 L HA 0.569 4.916 4.340 0.011 0.000 0.266 253 L C -1.138 175.912 176.870 0.300 0.000 0.954 253 L CA -0.114 54.921 54.840 0.326 0.000 0.852 253 L CB 2.162 44.323 42.059 0.171 0.000 1.282 253 L HN 0.622 nan 8.230 nan 0.000 0.403 254 T N 5.789 120.490 114.554 0.244 0.000 2.771 254 T HA 0.557 4.914 4.350 0.011 0.000 0.291 254 T C -0.159 174.629 174.700 0.146 0.000 0.954 254 T CA 0.041 62.276 62.100 0.224 0.000 1.045 254 T CB 0.586 69.608 68.868 0.257 0.000 0.917 254 T HN 0.333 nan 8.240 nan 0.000 0.484 255 I N 3.283 123.951 120.570 0.163 0.000 2.378 255 I HA 0.457 4.634 4.170 0.011 0.000 0.291 255 I C -0.629 175.625 176.117 0.228 0.000 0.992 255 I CA -0.960 60.465 61.300 0.209 0.000 1.154 255 I CB 1.839 39.974 38.000 0.225 0.000 1.315 255 I HN 0.252 nan 8.210 nan 0.000 0.448 256 V N 5.442 125.515 119.914 0.266 0.000 2.409 256 V HA 0.285 4.412 4.120 0.011 0.000 0.290 256 V C 1.040 177.122 176.094 -0.020 0.000 1.017 256 V CA -0.437 61.938 62.300 0.125 0.000 0.841 256 V CB 1.227 33.064 31.823 0.023 0.000 1.003 256 V HN 1.001 nan 8.190 nan 0.000 0.426 257 G N 2.838 111.542 108.800 -0.159 0.000 2.418 257 G HA2 -0.253 3.714 3.960 0.011 0.000 0.217 257 G HA3 -0.253 3.714 3.960 0.011 0.000 0.217 257 G C 1.079 175.646 174.900 -0.554 0.000 1.158 257 G CA 1.443 46.171 45.100 -0.620 0.000 0.771 257 G HN 1.082 nan 8.290 nan 0.000 0.545 258 H N -0.683 118.223 119.070 -0.273 0.000 2.556 258 H HA 0.305 4.867 4.556 0.011 0.000 0.268 258 H C 1.757 176.998 175.328 -0.145 0.000 0.996 258 H CA 0.651 56.583 56.048 -0.194 0.000 1.157 258 H CB 0.301 29.992 29.762 -0.118 0.000 1.355 258 H HN 0.142 nan 8.280 nan 0.000 0.597 259 K N 0.790 120.951 120.400 -0.398 0.000 2.379 259 K HA 0.056 4.383 4.320 0.011 0.000 0.194 259 K C -0.163 176.480 176.600 0.072 0.000 1.031 259 K CA 0.196 56.374 56.287 -0.182 0.000 1.037 259 K CB 0.287 32.730 32.500 -0.095 0.000 0.824 259 K HN 0.612 nan 8.250 nan 0.000 0.516 260 F N -2.479 117.469 119.950 -0.003 0.000 2.749 260 F HA 0.328 4.864 4.527 0.016 0.000 0.380 260 F C -0.799 175.169 175.800 0.281 0.000 1.365 260 F CA -1.349 56.739 58.000 0.146 0.000 1.186 260 F CB -0.316 38.752 39.000 0.114 0.000 1.080 260 F HN -0.084 nan 8.300 nan 0.000 0.513 261 Y N -0.619 119.661 120.300 -0.034 0.000 4.272 261 Y HA -0.163 4.395 4.550 0.012 0.000 0.232 261 Y C 1.122 176.974 175.900 -0.080 0.000 1.149 261 Y CA 0.190 58.274 58.100 -0.026 0.000 1.961 261 Y CB -1.493 36.968 38.460 0.001 0.000 1.611 261 Y HN 0.661 nan 8.280 nan 0.000 0.682 262 G N -0.767 107.949 108.800 -0.141 0.000 2.820 262 G HA2 0.743 4.709 3.960 0.011 0.000 0.291 262 G HA3 0.743 4.709 3.960 0.011 0.000 0.291 262 G C -2.568 172.259 174.900 -0.122 0.000 1.323 262 G CA -1.521 43.479 45.100 -0.168 0.000 1.055 262 G HN -0.040 nan 8.290 nan 0.000 0.520 263 P HA 0.206 nan 4.420 nan 0.000 0.275 263 P C -0.282 176.996 177.300 -0.037 0.000 1.266 263 P CA -0.516 62.553 63.100 -0.052 0.000 0.793 263 P CB 0.948 32.622 31.700 -0.043 0.000 1.074 264 R N 0.956 121.431 120.500 -0.042 0.000 4.464 264 R HA 0.216 4.563 4.340 0.011 0.000 0.229 264 R C 0.580 176.873 176.300 -0.011 0.000 1.916 264 R CA 0.059 56.129 56.100 -0.050 0.000 1.601 264 R CB -1.488 28.725 30.300 -0.145 0.000 1.315 264 R HN 0.552 nan 8.270 nan 0.000 0.725 265 I N -4.589 115.991 120.570 0.016 0.000 3.445 265 I HA 0.877 5.054 4.170 0.011 0.000 0.303 265 I C 0.217 176.387 176.117 0.089 0.000 1.129 265 I CA -1.158 60.171 61.300 0.048 0.000 0.989 265 I CB 2.180 40.205 38.000 0.041 0.000 1.314 265 I HN -0.030 nan 8.210 nan 0.000 0.488 266 G N -0.209 108.673 108.800 0.137 0.000 2.870 266 G HA2 0.867 4.834 3.960 0.011 0.000 0.299 266 G HA3 0.867 4.834 3.960 0.011 0.000 0.299 266 G C -1.898 173.137 174.900 0.225 0.000 1.324 266 G CA -0.387 44.814 45.100 0.169 0.000 0.808 266 G HN 1.153 nan 8.290 nan 0.000 0.535 267 A N -1.547 121.383 122.820 0.183 0.000 2.602 267 A HA 0.812 5.138 4.320 0.011 0.000 0.290 267 A C -2.207 175.440 177.584 0.105 0.000 1.114 267 A CA -0.531 51.578 52.037 0.120 0.000 0.683 267 A CB 1.879 20.913 19.000 0.056 0.000 1.281 267 A HN 1.728 nan 8.150 nan 0.000 0.416 268 L N 0.356 121.616 121.223 0.062 0.000 2.410 268 L HA 0.657 5.004 4.340 0.011 0.000 0.270 268 L C -1.326 175.608 176.870 0.107 0.000 0.983 268 L CA -0.423 54.482 54.840 0.110 0.000 0.822 268 L CB 1.715 43.822 42.059 0.080 0.000 1.285 268 L HN 0.796 nan 8.230 nan 0.000 0.409 269 Y N 5.700 126.030 120.300 0.050 0.000 2.313 269 Y HA 0.751 5.306 4.550 0.008 0.000 0.332 269 Y C -1.053 174.877 175.900 0.049 0.000 1.071 269 Y CA -0.493 57.613 58.100 0.010 0.000 1.169 269 Y CB 0.921 39.382 38.460 0.003 0.000 1.192 269 Y HN 0.531 nan 8.280 nan 0.000 0.487 270 I N 6.756 126.928 120.570 -0.662 0.000 2.439 270 I HA 0.335 4.512 4.170 0.011 0.000 0.285 270 I C -0.464 175.069 176.117 -0.974 0.000 1.021 270 I CA -0.765 60.117 61.300 -0.698 0.000 1.091 270 I CB 1.683 39.462 38.000 -0.369 0.000 1.242 270 I HN 0.569 nan 8.210 nan 0.000 0.439 271 R N 5.253 125.126 120.500 -1.044 0.000 2.446 271 R HA 0.320 4.667 4.340 0.011 0.000 0.314 271 R C 0.894 176.984 176.300 -0.349 0.000 1.003 271 R CA 0.890 56.587 56.100 -0.671 0.000 1.018 271 R CB 0.091 30.176 30.300 -0.358 0.000 0.945 271 R HN 0.991 nan 8.270 nan 0.000 0.419 272 G N 4.674 113.341 108.800 -0.221 0.000 2.366 272 G HA2 -0.290 3.677 3.960 0.011 0.000 0.299 272 G HA3 -0.290 3.677 3.960 0.011 0.000 0.299 272 G C -0.053 174.854 174.900 0.012 0.000 1.020 272 G CA 0.211 45.334 45.100 0.037 0.000 1.026 272 G HN 0.629 nan 8.290 nan 0.000 0.512 273 L N 0.204 121.331 121.223 -0.159 0.000 2.601 273 L HA 0.437 4.784 4.340 0.011 0.000 0.277 273 L C 1.625 178.419 176.870 -0.127 0.000 1.219 273 L CA 2.149 56.840 54.840 -0.248 0.000 0.915 273 L CB 0.246 42.085 42.059 -0.367 0.000 1.160 273 L HN 1.726 nan 8.230 nan 0.000 0.494 274 G N 3.020 111.754 108.800 -0.111 0.000 3.206 274 G HA2 -0.371 3.596 3.960 0.011 0.000 0.217 274 G HA3 -0.371 3.596 3.960 0.011 0.000 0.217 274 G C 0.987 175.858 174.900 -0.048 0.000 1.350 274 G CA 0.515 45.633 45.100 0.030 0.000 0.836 274 G HN 0.678 nan 8.290 nan 0.000 0.548 275 E N -0.385 119.771 120.200 -0.073 0.000 2.060 275 E HA 0.285 4.641 4.350 0.011 0.000 0.189 275 E C 2.114 178.446 176.600 -0.446 0.000 0.974 275 E CA 1.107 57.362 56.400 -0.243 0.000 0.808 275 E CB 0.011 29.589 29.700 -0.203 0.000 0.768 275 E HN 0.559 nan 8.360 nan 0.000 0.453 276 F N -0.275 119.620 119.950 -0.093 0.000 2.490 276 F HA 0.205 4.738 4.527 0.010 0.000 0.280 276 F C 0.758 176.481 175.800 -0.128 0.000 1.030 276 F CA 0.156 58.097 58.000 -0.098 0.000 1.367 276 F CB 0.441 39.377 39.000 -0.107 0.000 1.131 276 F HN -0.243 nan 8.300 nan 0.000 0.632 277 T N 3.522 118.079 114.554 0.004 0.000 2.771 277 T HA 0.343 4.700 4.350 0.011 0.000 0.281 277 T C -2.587 172.041 174.700 -0.121 0.000 0.982 277 T CA -1.556 60.468 62.100 -0.126 0.000 0.978 277 T CB 1.677 70.331 68.868 -0.357 0.000 0.930 277 T HN -0.215 nan 8.240 nan 0.000 0.447 278 P HA 0.410 nan 4.420 nan 0.000 0.275 278 P C -1.120 176.192 177.300 0.018 0.000 1.228 278 P CA -0.714 62.317 63.100 -0.115 0.000 0.786 278 P CB 0.869 32.404 31.700 -0.275 0.000 0.927 279 L N 4.097 125.307 121.223 -0.022 0.000 2.404 279 L HA 0.418 4.765 4.340 0.011 0.000 0.272 279 L C -1.471 175.468 176.870 0.115 0.000 0.980 279 L CA -0.817 54.079 54.840 0.093 0.000 0.836 279 L CB 0.952 42.942 42.059 -0.116 0.000 1.238 279 L HN 0.211 nan 8.230 nan 0.000 0.408 280 Y N 6.667 127.074 120.300 0.178 0.000 2.367 280 Y HA 0.488 5.043 4.550 0.008 0.000 0.342 280 Y C -1.837 174.205 175.900 0.237 0.000 0.979 280 Y CA -1.922 56.297 58.100 0.200 0.000 1.161 280 Y CB 0.849 39.396 38.460 0.144 0.000 1.155 280 Y HN 0.495 nan 8.280 nan 0.000 0.503 281 P HA 0.078 nan 4.420 nan 0.000 0.272 281 P C 0.054 177.343 177.300 -0.019 0.000 1.223 281 P CA 0.009 63.129 63.100 0.033 0.000 0.784 281 P CB 1.089 32.633 31.700 -0.260 0.000 0.923 282 M N 0.417 119.884 119.600 -0.223 0.000 2.394 282 M HA 0.080 4.567 4.480 0.011 0.000 0.266 282 M C 0.708 176.819 176.300 -0.315 0.000 1.098 282 M CA 1.217 56.254 55.300 -0.439 0.000 1.149 282 M CB -0.058 32.266 32.600 -0.460 0.000 1.369 282 M HN 0.232 nan 8.290 nan 0.000 0.450 283 L N 0.059 121.047 121.223 -0.391 0.000 2.325 283 L HA 0.497 4.844 4.340 0.011 0.000 0.278 283 L C -1.257 175.238 176.870 -0.624 0.000 1.023 283 L CA -0.685 53.973 54.840 -0.303 0.000 0.811 283 L CB 1.446 43.420 42.059 -0.140 0.000 1.249 283 L HN -0.057 nan 8.230 nan 0.000 0.431 284 F N 0.567 120.529 119.950 0.021 0.000 2.520 284 F HA 0.829 5.369 4.527 0.020 0.000 0.322 284 F C 0.670 176.478 175.800 0.012 0.000 1.103 284 F CA -0.331 57.680 58.000 0.018 0.000 0.926 284 F CB 2.144 41.159 39.000 0.026 0.000 1.154 284 F HN 0.571 nan 8.300 nan 0.000 0.453 285 G N 0.792 109.678 108.800 0.144 0.000 2.512 285 G HA2 0.320 4.287 3.960 0.011 0.000 0.181 285 G HA3 0.320 4.287 3.960 0.011 0.000 0.181 285 G C 0.154 175.084 174.900 0.050 0.000 1.173 285 G CA -0.144 45.007 45.100 0.085 0.000 0.988 285 G HN 0.888 nan 8.290 nan 0.000 0.485 286 G N -0.073 108.747 108.800 0.033 0.000 3.295 286 G HA2 0.496 4.462 3.960 0.011 0.000 0.231 286 G HA3 0.496 4.462 3.960 0.011 0.000 0.231 286 G C 1.388 176.294 174.900 0.011 0.000 1.277 286 G CA 1.636 46.750 45.100 0.023 0.000 1.013 286 G HN 2.312 nan 8.290 nan 0.000 0.509 287 G N -1.051 107.749 108.800 -0.001 0.000 2.199 287 G HA2 -0.269 3.698 3.960 0.011 0.000 0.254 287 G HA3 -0.269 3.698 3.960 0.011 0.000 0.254 287 G C 0.461 175.355 174.900 -0.011 0.000 0.982 287 G CA 0.255 45.345 45.100 -0.017 0.000 0.632 287 G HN 0.631 nan 8.290 nan 0.000 0.529 288 Q N 0.512 120.317 119.800 0.009 0.000 2.492 288 Q HA 0.536 4.883 4.340 0.011 0.000 0.238 288 Q C 0.885 176.914 176.000 0.050 0.000 1.045 288 Q CA 0.230 56.053 55.803 0.034 0.000 0.934 288 Q CB 0.314 29.079 28.738 0.045 0.000 1.276 288 Q HN 0.334 nan 8.270 nan 0.000 0.521 289 E N 1.306 121.562 120.200 0.094 0.000 2.269 289 E HA -0.311 4.046 4.350 0.011 0.000 0.223 289 E C -0.754 175.939 176.600 0.155 0.000 1.244 289 E CA 0.981 57.467 56.400 0.143 0.000 0.713 289 E CB -1.373 28.427 29.700 0.166 0.000 1.178 289 E HN 0.729 nan 8.360 nan 0.000 0.370 290 R N -0.531 120.012 120.500 0.072 0.000 3.641 290 R HA -0.274 4.072 4.340 0.011 0.000 0.286 290 R C 0.430 176.565 176.300 -0.275 0.000 1.153 290 R CA 0.820 56.908 56.100 -0.020 0.000 0.775 290 R CB -1.479 28.898 30.300 0.128 0.000 1.215 290 R HN 0.386 nan 8.270 nan 0.000 0.474 291 N N -2.552 116.035 118.700 -0.189 0.000 2.863 291 N HA -0.235 4.512 4.740 0.011 0.000 0.245 291 N C 0.253 175.568 175.510 -0.324 0.000 1.001 291 N CA 1.825 54.724 53.050 -0.252 0.000 0.901 291 N CB -1.091 37.239 38.487 -0.262 0.000 1.124 291 N HN 0.350 nan 8.380 nan 0.000 0.582 292 F N -0.121 119.795 119.950 -0.057 0.000 2.416 292 F HA 0.172 4.701 4.527 0.003 0.000 0.296 292 F C 1.759 177.511 175.800 -0.081 0.000 1.099 292 F CA 0.765 58.722 58.000 -0.072 0.000 1.427 292 F CB 0.287 39.259 39.000 -0.046 0.000 1.079 292 F HN -0.111 nan 8.300 nan 0.000 0.536 293 R N 0.695 121.259 120.500 0.106 0.000 2.984 293 R HA 0.268 4.615 4.340 0.011 0.000 0.252 293 R C -3.189 173.128 176.300 0.028 0.000 1.842 293 R CA -1.924 54.203 56.100 0.045 0.000 1.389 293 R CB 0.522 30.871 30.300 0.083 0.000 1.454 293 R HN -0.081 nan 8.270 nan 0.000 0.578 294 P HA 0.466 nan 4.420 nan 0.000 0.274 294 P C -0.227 177.081 177.300 0.014 0.000 1.256 294 P CA 0.265 63.364 63.100 -0.001 0.000 0.795 294 P CB 0.834 32.524 31.700 -0.017 0.000 1.038 295 G N -1.060 107.753 108.800 0.021 0.000 2.627 295 G HA2 0.021 3.987 3.960 0.011 0.000 0.680 295 G HA3 0.021 3.987 3.960 0.011 0.000 0.680 295 G C -0.776 174.140 174.900 0.027 0.000 1.341 295 G CA -0.917 44.197 45.100 0.024 0.000 0.835 295 G HN 0.538 nan 8.290 nan 0.000 0.643 296 T N 2.381 116.948 114.554 0.023 0.000 2.908 296 T HA 0.362 4.719 4.350 0.011 0.000 0.301 296 T C 0.660 175.369 174.700 0.015 0.000 1.019 296 T CA 0.500 62.613 62.100 0.021 0.000 1.152 296 T CB 0.624 69.505 68.868 0.022 0.000 0.966 296 T HN 0.607 nan 8.240 nan 0.000 0.540 297 E N 2.596 122.802 120.200 0.011 0.000 2.384 297 E HA 0.073 4.430 4.350 0.011 0.000 0.266 297 E C 0.500 177.081 176.600 -0.030 0.000 1.012 297 E CA -0.314 56.082 56.400 -0.007 0.000 0.901 297 E CB 0.286 29.978 29.700 -0.014 0.000 0.967 297 E HN 0.350 nan 8.360 nan 0.000 0.435 298 N N 2.461 121.129 118.700 -0.052 0.000 2.807 298 N HA 0.020 4.767 4.740 0.011 0.000 0.259 298 N C -0.100 175.353 175.510 -0.095 0.000 1.149 298 N CA 0.124 53.138 53.050 -0.059 0.000 1.042 298 N CB 0.197 38.654 38.487 -0.051 0.000 1.367 298 N HN 0.371 nan 8.380 nan 0.000 0.516 299 T N 2.110 116.621 114.554 -0.072 0.000 2.684 299 T HA -0.087 4.270 4.350 0.011 0.000 0.267 299 T C -0.963 173.692 174.700 -0.075 0.000 1.036 299 T CA 1.305 63.355 62.100 -0.082 0.000 1.148 299 T CB -0.601 68.243 68.868 -0.039 0.000 0.863 299 T HN 0.467 nan 8.240 nan 0.000 0.436 300 P HA 0.017 nan 4.420 nan 0.000 0.217 300 P C 1.668 178.936 177.300 -0.053 0.000 1.150 300 P CA 0.911 63.988 63.100 -0.038 0.000 0.832 300 P CB -0.150 31.530 31.700 -0.035 0.000 0.787 301 M N -1.245 118.313 119.600 -0.070 0.000 2.086 301 M HA -0.108 4.378 4.480 0.011 0.000 0.261 301 M C 2.246 178.481 176.300 -0.110 0.000 1.067 301 M CA 1.657 56.912 55.300 -0.074 0.000 1.116 301 M CB -1.434 31.125 32.600 -0.068 0.000 1.348 301 M HN -0.035 nan 8.290 nan 0.000 0.407 302 I N 0.289 120.736 120.570 -0.204 0.000 2.163 302 I HA -0.273 3.904 4.170 0.011 0.000 0.243 302 I C 2.670 178.684 176.117 -0.172 0.000 1.085 302 I CA 1.289 62.373 61.300 -0.359 0.000 1.347 302 I CB -0.648 36.959 38.000 -0.656 0.000 1.044 302 I HN 0.229 nan 8.210 nan 0.000 0.408 303 A N 0.936 123.695 122.820 -0.102 0.000 1.892 303 A HA -0.205 4.122 4.320 0.011 0.000 0.218 303 A C 2.438 180.027 177.584 0.008 0.000 1.188 303 A CA 2.230 54.251 52.037 -0.027 0.000 0.631 303 A CB -1.555 17.441 19.000 -0.008 0.000 0.822 303 A HN 0.489 nan 8.150 nan 0.000 0.447 304 G N -0.688 108.110 108.800 -0.003 0.000 2.402 304 G HA2 -0.078 3.888 3.960 0.011 0.000 0.216 304 G HA3 -0.078 3.888 3.960 0.011 0.000 0.216 304 G C 1.485 176.407 174.900 0.037 0.000 1.162 304 G CA 1.101 46.211 45.100 0.017 0.000 0.777 304 G HN 0.468 nan 8.290 nan 0.000 0.539 305 L N 1.518 122.760 121.223 0.032 0.000 2.056 305 L HA 0.173 4.520 4.340 0.011 0.000 0.207 305 L C 2.808 179.797 176.870 0.198 0.000 1.078 305 L CA 2.168 57.066 54.840 0.096 0.000 0.749 305 L CB -0.887 41.252 42.059 0.134 0.000 0.901 305 L HN 0.170 nan 8.230 nan 0.000 0.433 306 G N -0.784 108.115 108.800 0.165 0.000 2.446 306 G HA2 -0.359 3.608 3.960 0.011 0.000 0.217 306 G HA3 -0.359 3.608 3.960 0.011 0.000 0.217 306 G C 1.669 176.664 174.900 0.159 0.000 1.168 306 G CA 0.988 46.196 45.100 0.180 0.000 0.771 306 G HN 0.328 nan 8.290 nan 0.000 0.551 307 K N 1.311 121.785 120.400 0.124 0.000 2.057 307 K HA 0.142 4.469 4.320 0.011 0.000 0.207 307 K C 2.649 179.344 176.600 0.158 0.000 1.049 307 K CA 1.565 57.922 56.287 0.118 0.000 0.931 307 K CB -0.808 31.745 32.500 0.088 0.000 0.714 307 K HN 0.185 nan 8.250 nan 0.000 0.440 308 A N 0.467 123.402 122.820 0.192 0.000 1.902 308 A HA -0.040 4.287 4.320 0.011 0.000 0.217 308 A C 2.370 180.205 177.584 0.419 0.000 1.181 308 A CA 2.063 54.270 52.037 0.284 0.000 0.623 308 A CB -1.004 18.112 19.000 0.194 0.000 0.818 308 A HN 0.413 nan 8.150 nan 0.000 0.443 309 A N -0.220 122.847 122.820 0.412 0.000 1.898 309 A HA -0.158 4.169 4.320 0.011 0.000 0.216 309 A C 1.896 179.570 177.584 0.149 0.000 1.181 309 A CA 1.596 53.800 52.037 0.278 0.000 0.620 309 A CB -0.545 18.603 19.000 0.247 0.000 0.819 309 A HN 0.628 nan 8.150 nan 0.000 0.442 310 E N -0.121 120.164 120.200 0.142 0.000 2.085 310 E HA -0.196 4.161 4.350 0.011 0.000 0.194 310 E C 1.917 178.572 176.600 0.093 0.000 0.994 310 E CA 1.332 57.789 56.400 0.095 0.000 0.801 310 E CB -0.342 29.410 29.700 0.086 0.000 0.743 310 E HN 0.636 nan 8.360 nan 0.000 0.453 311 L N 0.424 121.729 121.223 0.137 0.000 2.083 311 L HA -0.180 4.167 4.340 0.011 0.000 0.209 311 L C 2.451 179.446 176.870 0.209 0.000 1.083 311 L CA 0.621 55.560 54.840 0.166 0.000 0.752 311 L CB -0.350 41.834 42.059 0.209 0.000 0.899 311 L HN 0.059 nan 8.230 nan 0.000 0.433 312 V N -0.601 119.438 119.914 0.208 0.000 2.295 312 V HA -0.280 3.847 4.120 0.011 0.000 0.246 312 V C 2.553 178.668 176.094 0.034 0.000 1.049 312 V CA 2.369 64.766 62.300 0.162 0.000 1.024 312 V CB -0.750 31.074 31.823 0.002 0.000 0.648 312 V HN 0.470 nan 8.190 nan 0.000 0.447 313 T N -0.434 114.125 114.554 0.009 0.000 2.684 313 T HA -0.282 4.075 4.350 0.011 0.000 0.267 313 T C 1.938 176.613 174.700 -0.041 0.000 1.036 313 T CA 1.842 63.929 62.100 -0.021 0.000 1.148 313 T CB -0.277 68.586 68.868 -0.009 0.000 0.863 313 T HN 0.550 nan 8.240 nan 0.000 0.436 314 Q N 0.732 120.511 119.800 -0.036 0.000 2.084 314 Q HA 0.003 4.350 4.340 0.011 0.000 0.202 314 Q C 1.445 177.352 176.000 -0.155 0.000 0.978 314 Q CA 0.973 56.734 55.803 -0.070 0.000 0.844 314 Q CB 0.058 28.769 28.738 -0.045 0.000 0.898 314 Q HN 0.438 nan 8.270 nan 0.000 0.426 315 N N -1.239 117.306 118.700 -0.258 0.000 2.197 315 N HA 0.058 4.805 4.740 0.011 0.000 0.228 315 N C 0.721 175.799 175.510 -0.721 0.000 1.212 315 N CA -0.010 52.690 53.050 -0.583 0.000 0.883 315 N CB 0.303 38.183 38.487 -1.012 0.000 1.107 315 N HN 0.152 nan 8.380 nan 0.000 0.519 316 C N 1.477 120.601 119.300 -0.293 0.000 2.413 316 C HA -0.100 4.367 4.460 0.011 0.000 0.276 316 C C 2.617 177.559 174.990 -0.080 0.000 1.248 316 C CA 1.233 60.207 59.018 -0.073 0.000 1.742 316 C CB -0.573 27.163 27.740 -0.007 0.000 2.017 316 C HN 0.521 nan 8.230 nan 0.000 0.481 317 E N 0.176 120.307 120.200 -0.115 0.000 2.051 317 E HA -0.172 4.185 4.350 0.011 0.000 0.192 317 E C 2.222 178.781 176.600 -0.069 0.000 0.991 317 E CA 1.455 57.812 56.400 -0.071 0.000 0.799 317 E CB -0.260 29.397 29.700 -0.072 0.000 0.748 317 E HN 0.679 nan 8.360 nan 0.000 0.449 318 A N 0.096 122.826 122.820 -0.150 0.000 1.930 318 A HA -0.162 4.164 4.320 0.011 0.000 0.217 318 A C 1.882 179.460 177.584 -0.011 0.000 1.175 318 A CA 1.283 53.251 52.037 -0.115 0.000 0.627 318 A CB -0.792 18.091 19.000 -0.195 0.000 0.815 318 A HN 0.388 nan 8.150 nan 0.000 0.443 319 Y N -0.024 120.273 120.300 -0.005 0.000 2.181 319 Y HA -0.179 4.379 4.550 0.012 0.000 0.288 319 Y C 2.399 178.329 175.900 0.050 0.000 1.146 319 Y CA 1.073 59.178 58.100 0.008 0.000 1.164 319 Y CB -0.896 37.554 38.460 -0.016 0.000 0.982 319 Y HN 0.558 nan 8.280 nan 0.000 0.515 320 E N 0.027 120.335 120.200 0.180 0.000 2.031 320 E HA -0.208 4.149 4.350 0.011 0.000 0.193 320 E C 2.412 179.061 176.600 0.082 0.000 0.994 320 E CA 1.175 57.640 56.400 0.108 0.000 0.800 320 E CB -0.214 29.523 29.700 0.061 0.000 0.752 320 E HN 0.348 nan 8.360 nan 0.000 0.447 321 A N 0.413 123.274 122.820 0.068 0.000 1.908 321 A HA -0.264 4.063 4.320 0.011 0.000 0.218 321 A C 1.997 179.617 177.584 0.061 0.000 1.181 321 A CA 2.110 54.175 52.037 0.048 0.000 0.627 321 A CB -1.011 18.009 19.000 0.033 0.000 0.818 321 A HN 0.557 nan 8.150 nan 0.000 0.445 322 H N -0.768 118.319 119.070 0.028 0.000 2.299 322 H HA -0.032 4.531 4.556 0.011 0.000 0.302 322 H C 1.995 177.339 175.328 0.027 0.000 1.078 322 H CA 2.234 58.298 56.048 0.027 0.000 1.323 322 H CB -0.286 29.500 29.762 0.041 0.000 1.381 322 H HN 0.414 nan 8.280 nan 0.000 0.498 323 M N -0.235 119.383 119.600 0.030 0.000 2.108 323 M HA -0.193 4.294 4.480 0.011 0.000 0.261 323 M C 2.592 178.853 176.300 -0.066 0.000 1.066 323 M CA 1.962 57.246 55.300 -0.025 0.000 1.107 323 M CB -0.174 32.461 32.600 0.059 0.000 1.356 323 M HN 0.280 nan 8.290 nan 0.000 0.406 324 R N 0.279 120.760 120.500 -0.032 0.000 2.092 324 R HA -0.190 4.157 4.340 0.011 0.000 0.231 324 R C 1.681 177.958 176.300 -0.039 0.000 1.119 324 R CA 2.134 58.222 56.100 -0.020 0.000 0.970 324 R CB -0.235 30.065 30.300 0.000 0.000 0.864 324 R HN 0.343 nan 8.270 nan 0.000 0.440 325 D N -0.640 119.713 120.400 -0.079 0.000 2.117 325 D HA -0.129 4.518 4.640 0.011 0.000 0.197 325 D C 1.770 178.034 176.300 -0.061 0.000 0.987 325 D CA 1.371 55.327 54.000 -0.073 0.000 0.829 325 D CB 0.222 40.959 40.800 -0.105 0.000 0.961 325 D HN 0.098 nan 8.370 nan 0.000 0.460 326 V N 0.482 120.307 119.914 -0.148 0.000 2.379 326 V HA -0.107 4.020 4.120 0.011 0.000 0.245 326 V C 2.608 178.719 176.094 0.028 0.000 1.044 326 V CA 1.194 63.449 62.300 -0.074 0.000 1.036 326 V CB -0.619 31.086 31.823 -0.196 0.000 0.664 326 V HN 0.231 nan 8.190 nan 0.000 0.453 327 R N 0.588 121.083 120.500 -0.008 0.000 2.083 327 R HA -0.194 4.153 4.340 0.011 0.000 0.237 327 R C 1.970 178.272 176.300 0.004 0.000 1.137 327 R CA 2.225 58.329 56.100 0.007 0.000 0.951 327 R CB -0.770 29.533 30.300 0.006 0.000 0.851 327 R HN 0.482 nan 8.270 nan 0.000 0.434 328 D N -0.599 119.809 120.400 0.013 0.000 2.144 328 D HA -0.182 4.465 4.640 0.011 0.000 0.199 328 D C 1.661 177.982 176.300 0.035 0.000 0.984 328 D CA 1.051 55.059 54.000 0.014 0.000 0.834 328 D CB -0.458 40.353 40.800 0.018 0.000 0.955 328 D HN 0.287 nan 8.370 nan 0.000 0.465 329 Y N 1.095 121.361 120.300 -0.057 0.000 2.224 329 Y HA -0.155 4.402 4.550 0.011 0.000 0.289 329 Y C 2.082 177.948 175.900 -0.056 0.000 1.146 329 Y CA 0.864 58.933 58.100 -0.051 0.000 1.182 329 Y CB -0.381 38.050 38.460 -0.047 0.000 0.983 329 Y HN -0.045 nan 8.280 nan 0.000 0.524 330 L N 0.787 121.959 121.223 -0.085 0.000 2.012 330 L HA -0.215 4.132 4.340 0.011 0.000 0.210 330 L C 2.057 178.774 176.870 -0.255 0.000 1.073 330 L CA 2.236 56.966 54.840 -0.183 0.000 0.748 330 L CB -0.866 41.141 42.059 -0.086 0.000 0.891 330 L HN 0.295 nan 8.230 nan 0.000 0.431 331 E N -0.739 119.342 120.200 -0.198 0.000 2.150 331 E HA -0.260 4.097 4.350 0.011 0.000 0.193 331 E C 2.039 178.525 176.600 -0.189 0.000 0.985 331 E CA 1.153 57.428 56.400 -0.209 0.000 0.814 331 E CB -0.109 29.508 29.700 -0.139 0.000 0.752 331 E HN 0.674 nan 8.360 nan 0.000 0.466 332 E N 0.878 120.967 120.200 -0.184 0.000 2.051 332 E HA -0.203 4.154 4.350 0.011 0.000 0.192 332 E C 2.132 178.595 176.600 -0.230 0.000 0.991 332 E CA 0.743 57.039 56.400 -0.173 0.000 0.799 332 E CB 0.220 29.838 29.700 -0.136 0.000 0.748 332 E HN 0.016 nan 8.360 nan 0.000 0.449 333 R N 0.380 120.659 120.500 -0.368 0.000 2.075 333 R HA -0.079 4.268 4.340 0.011 0.000 0.232 333 R C 2.589 178.782 176.300 -0.178 0.000 1.126 333 R CA 0.771 56.669 56.100 -0.337 0.000 0.963 333 R CB -0.833 29.183 30.300 -0.473 0.000 0.858 333 R HN 0.326 nan 8.270 nan 0.000 0.435 334 L N 0.780 121.903 121.223 -0.167 0.000 2.042 334 L HA -0.188 4.159 4.340 0.011 0.000 0.210 334 L C 2.344 179.228 176.870 0.023 0.000 1.076 334 L CA 1.514 56.327 54.840 -0.045 0.000 0.749 334 L CB -0.441 41.447 42.059 -0.285 0.000 0.893 334 L HN 0.233 nan 8.230 nan 0.000 0.432 335 E N -0.060 120.100 120.200 -0.067 0.000 2.106 335 E HA -0.181 4.176 4.350 0.011 0.000 0.192 335 E C 2.295 178.875 176.600 -0.034 0.000 0.984 335 E CA 1.025 57.401 56.400 -0.041 0.000 0.806 335 E CB -0.089 29.570 29.700 -0.069 0.000 0.750 335 E HN 0.510 nan 8.360 nan 0.000 0.458 336 A N 1.630 124.410 122.820 -0.067 0.000 1.898 336 A HA -0.175 4.152 4.320 0.011 0.000 0.216 336 A C 1.971 179.499 177.584 -0.092 0.000 1.181 336 A CA 1.161 53.153 52.037 -0.075 0.000 0.620 336 A CB -0.135 18.809 19.000 -0.094 0.000 0.819 336 A HN 0.056 nan 8.150 nan 0.000 0.442 337 E N -1.434 118.692 120.200 -0.123 0.000 2.230 337 E HA 0.008 4.365 4.350 0.011 0.000 0.192 337 E C 1.229 177.597 176.600 -0.385 0.000 0.987 337 E CA 0.779 57.017 56.400 -0.271 0.000 0.841 337 E CB -0.155 29.320 29.700 -0.375 0.000 0.783 337 E HN 0.713 nan 8.360 nan 0.000 0.481 338 F N 0.012 119.928 119.950 -0.057 0.000 2.694 338 F HA 0.334 4.868 4.527 0.012 0.000 0.292 338 F C 1.010 176.785 175.800 -0.041 0.000 1.121 338 F CA 0.627 58.604 58.000 -0.038 0.000 1.352 338 F CB 0.920 39.905 39.000 -0.024 0.000 1.107 338 F HN -0.043 nan 8.300 nan 0.000 0.597 339 G N 1.069 109.929 108.800 0.099 0.000 3.067 339 G HA2 -0.199 3.768 3.960 0.011 0.000 0.686 339 G HA3 -0.199 3.768 3.960 0.011 0.000 0.686 339 G C 0.147 175.056 174.900 0.015 0.000 1.119 339 G CA -0.146 44.975 45.100 0.036 0.000 0.790 339 G HN 0.216 nan 8.290 nan 0.000 0.605 340 Q N 0.564 120.352 119.800 -0.020 0.000 2.248 340 Q HA -0.124 4.223 4.340 0.011 0.000 0.208 340 Q C 2.248 178.201 176.000 -0.079 0.000 0.984 340 Q CA 2.045 57.819 55.803 -0.049 0.000 0.875 340 Q CB -0.072 28.637 28.738 -0.049 0.000 0.910 340 Q HN 0.658 nan 8.270 nan 0.000 0.433 341 K N -0.778 119.583 120.400 -0.065 0.000 2.314 341 K HA 0.083 4.410 4.320 0.011 0.000 0.198 341 K C 1.732 178.267 176.600 -0.108 0.000 1.045 341 K CA 0.067 56.296 56.287 -0.096 0.000 0.988 341 K CB 0.353 32.819 32.500 -0.057 0.000 0.783 341 K HN 0.018 nan 8.250 nan 0.000 0.484 342 R N 0.465 120.938 120.500 -0.045 0.000 2.313 342 R HA 0.095 4.442 4.340 0.011 0.000 0.199 342 R C -0.142 176.132 176.300 -0.042 0.000 0.958 342 R CA 0.469 56.561 56.100 -0.013 0.000 1.047 342 R CB 0.335 30.680 30.300 0.076 0.000 0.955 342 R HN 0.048 nan 8.270 nan 0.000 0.481 343 I N 1.128 121.643 120.570 -0.092 0.000 2.406 343 I HA 0.203 4.380 4.170 0.011 0.000 0.290 343 I C -0.028 175.992 176.117 -0.163 0.000 0.999 343 I CA -1.067 60.196 61.300 -0.061 0.000 1.124 343 I CB 1.367 39.336 38.000 -0.051 0.000 1.289 343 I HN -0.068 nan 8.210 nan 0.000 0.441 344 H N 6.910 125.983 119.070 0.005 0.000 2.594 344 H HA 0.367 4.930 4.556 0.011 0.000 0.304 344 H C -0.345 174.989 175.328 0.010 0.000 1.068 344 H CA -0.510 55.526 56.048 -0.021 0.000 1.308 344 H CB 1.886 31.619 29.762 -0.048 0.000 1.409 344 H HN 0.373 nan 8.280 nan 0.000 0.460 345 L N 4.322 125.577 121.223 0.053 0.000 2.358 345 L HA 0.080 4.427 4.340 0.011 0.000 0.274 345 L C 1.108 177.964 176.870 -0.023 0.000 1.136 345 L CA -0.440 54.419 54.840 0.032 0.000 0.970 345 L CB -0.018 42.025 42.059 -0.027 0.000 1.314 345 L HN 0.503 nan 8.230 nan 0.000 0.427 346 N N 0.205 118.905 118.700 0.001 0.000 2.289 346 N HA -0.137 4.610 4.740 0.011 0.000 0.184 346 N C 1.525 176.982 175.510 -0.088 0.000 1.016 346 N CA 0.997 54.002 53.050 -0.074 0.000 0.872 346 N CB 0.091 38.546 38.487 -0.053 0.000 0.973 346 N HN 0.433 nan 8.380 nan 0.000 0.433 347 S N 0.175 115.858 115.700 -0.027 0.000 2.522 347 S HA -0.026 4.451 4.470 0.011 0.000 0.227 347 S C 0.811 175.459 174.600 0.080 0.000 0.986 347 S CA 0.240 58.452 58.200 0.019 0.000 0.929 347 S CB 0.170 63.386 63.200 0.027 0.000 0.769 347 S HN 0.360 nan 8.310 nan 0.000 0.529 348 Q N 0.461 120.247 119.800 -0.024 0.000 2.398 348 Q HA 0.373 4.720 4.340 0.011 0.000 0.251 348 Q C -1.647 174.274 176.000 -0.132 0.000 0.999 348 Q CA -0.197 55.597 55.803 -0.014 0.000 0.874 348 Q CB 0.382 29.091 28.738 -0.047 0.000 1.215 348 Q HN 0.278 nan 8.270 nan 0.000 0.470 349 F N 5.482 125.435 119.950 0.005 0.000 2.402 349 F HA 0.366 4.900 4.527 0.012 0.000 0.355 349 F C -1.710 174.103 175.800 0.021 0.000 1.123 349 F CA -2.336 55.677 58.000 0.022 0.000 1.021 349 F CB 1.332 40.356 39.000 0.039 0.000 1.160 349 F HN 0.429 nan 8.300 nan 0.000 0.451 350 P HA 0.083 nan 4.420 nan 0.000 0.261 350 P C 0.724 178.091 177.300 0.111 0.000 1.183 350 P CA 0.938 64.095 63.100 0.096 0.000 0.761 350 P CB 0.818 32.556 31.700 0.063 0.000 0.785 351 G N 2.222 111.073 108.800 0.084 0.000 2.213 351 G HA2 -0.181 3.786 3.960 0.011 0.000 0.236 351 G HA3 -0.181 3.786 3.960 0.011 0.000 0.236 351 G C 0.138 175.079 174.900 0.067 0.000 0.991 351 G CA 0.023 45.163 45.100 0.067 0.000 0.629 351 G HN 0.663 nan 8.290 nan 0.000 0.517 352 T N 1.584 116.195 114.554 0.094 0.000 2.767 352 T HA 0.533 4.890 4.350 0.011 0.000 0.284 352 T C 0.224 174.966 174.700 0.069 0.000 0.973 352 T CA -0.098 62.047 62.100 0.075 0.000 0.996 352 T CB 1.807 70.721 68.868 0.077 0.000 0.927 352 T HN 0.524 nan 8.240 nan 0.000 0.456 353 Q N 3.576 123.403 119.800 0.045 0.000 2.361 353 Q HA 0.235 4.582 4.340 0.011 0.000 0.276 353 Q C -0.051 175.976 176.000 0.045 0.000 1.022 353 Q CA -0.112 55.715 55.803 0.040 0.000 0.898 353 Q CB 0.553 29.306 28.738 0.026 0.000 1.246 353 Q HN 0.699 nan 8.270 nan 0.000 0.410 354 R N 2.582 123.109 120.500 0.045 0.000 2.836 354 R HA 0.500 4.847 4.340 0.011 0.000 0.269 354 R C -0.779 175.544 176.300 0.038 0.000 1.010 354 R CA -1.055 55.072 56.100 0.046 0.000 0.930 354 R CB 0.656 30.988 30.300 0.054 0.000 1.218 354 R HN 0.508 nan 8.270 nan 0.000 0.473 355 L N 1.926 123.173 121.223 0.040 0.000 2.554 355 L HA 0.017 4.364 4.340 0.011 0.000 0.293 355 L C -1.107 175.786 176.870 0.038 0.000 1.252 355 L CA -1.045 53.819 54.840 0.040 0.000 0.862 355 L CB 0.366 42.453 42.059 0.047 0.000 1.113 355 L HN 0.613 nan 8.230 nan 0.000 0.510 356 P HA -0.101 nan 4.420 nan 0.000 0.229 356 P C 0.490 177.808 177.300 0.030 0.000 1.160 356 P CA 1.029 64.148 63.100 0.032 0.000 0.777 356 P CB 0.041 31.762 31.700 0.036 0.000 0.814 357 N N -0.923 117.802 118.700 0.041 0.000 2.236 357 N HA 0.018 4.765 4.740 0.011 0.000 0.196 357 N C -0.289 175.254 175.510 0.055 0.000 1.114 357 N CA 0.228 53.305 53.050 0.045 0.000 0.859 357 N CB -0.396 38.123 38.487 0.054 0.000 0.982 357 N HN -0.128 nan 8.380 nan 0.000 0.493 358 T N 0.905 115.490 114.554 0.052 0.000 2.794 358 T HA 0.374 4.731 4.350 0.011 0.000 0.280 358 T C -1.017 173.717 174.700 0.056 0.000 0.987 358 T CA -0.516 61.618 62.100 0.058 0.000 0.993 358 T CB 1.565 70.465 68.868 0.054 0.000 0.939 358 T HN 0.267 nan 8.240 nan 0.000 0.449 359 C N 5.641 124.988 119.300 0.079 0.000 2.478 359 C HA 0.534 5.000 4.460 0.011 0.000 0.334 359 C C -0.494 174.614 174.990 0.196 0.000 1.106 359 C CA -0.994 58.088 59.018 0.106 0.000 1.363 359 C CB -0.551 27.229 27.740 0.066 0.000 1.941 359 C HN 0.868 nan 8.230 nan 0.000 0.436 360 N N 5.033 123.819 118.700 0.145 0.000 2.425 360 N HA 0.685 5.432 4.740 0.011 0.000 0.268 360 N C -0.952 174.662 175.510 0.172 0.000 0.991 360 N CA 0.001 53.112 53.050 0.102 0.000 0.931 360 N CB 0.999 39.489 38.487 0.005 0.000 1.130 360 N HN 0.734 nan 8.380 nan 0.000 0.493 361 F N -0.088 119.825 119.950 -0.062 0.000 2.668 361 F HA 0.630 5.163 4.527 0.011 0.000 0.309 361 F C -1.125 174.627 175.800 -0.080 0.000 1.117 361 F CA -0.890 57.070 58.000 -0.066 0.000 0.951 361 F CB 1.022 39.977 39.000 -0.076 0.000 1.323 361 F HN 0.061 nan 8.300 nan 0.000 0.451 362 S N 1.919 117.580 115.700 -0.064 0.000 2.526 362 S HA 0.690 5.167 4.470 0.011 0.000 0.293 362 S C -0.827 173.765 174.600 -0.014 0.000 1.092 362 S CA -0.724 57.377 58.200 -0.165 0.000 0.980 362 S CB 1.687 64.816 63.200 -0.118 0.000 1.048 362 S HN 0.588 nan 8.310 nan 0.000 0.483 363 I N 2.709 123.205 120.570 -0.124 0.000 2.312 363 I HA 0.324 4.501 4.170 0.011 0.000 0.290 363 I C 0.575 176.655 176.117 -0.062 0.000 1.008 363 I CA -0.624 60.602 61.300 -0.124 0.000 1.226 363 I CB 0.673 38.491 38.000 -0.303 0.000 1.371 363 I HN 0.348 nan 8.210 nan 0.000 0.468 364 R N 4.667 125.176 120.500 0.016 0.000 2.538 364 R HA 0.401 4.748 4.340 0.011 0.000 0.282 364 R C 0.255 176.557 176.300 0.003 0.000 1.009 364 R CA 0.117 56.238 56.100 0.035 0.000 1.063 364 R CB 0.436 30.784 30.300 0.080 0.000 0.945 364 R HN 0.971 nan 8.270 nan 0.000 0.414 365 G N 3.682 112.475 108.800 -0.011 0.000 2.341 365 G HA2 0.082 4.048 3.960 0.011 0.000 0.300 365 G HA3 0.082 4.048 3.960 0.011 0.000 0.300 365 G C -2.519 172.365 174.900 -0.027 0.000 1.706 365 G CA -0.984 44.110 45.100 -0.010 0.000 0.916 365 G HN 0.257 nan 8.290 nan 0.000 0.716 366 P HA -0.123 nan 4.420 nan 0.000 0.218 366 P C 1.702 178.985 177.300 -0.030 0.000 1.146 366 P CA 0.960 64.050 63.100 -0.017 0.000 0.813 366 P CB 0.239 31.939 31.700 -0.001 0.000 0.778 367 R N -0.905 119.575 120.500 -0.033 0.000 2.223 367 R HA 0.184 4.531 4.340 0.011 0.000 0.198 367 R C 1.334 177.587 176.300 -0.078 0.000 0.984 367 R CA 0.387 56.460 56.100 -0.044 0.000 1.018 367 R CB -0.689 29.593 30.300 -0.030 0.000 0.945 367 R HN 0.312 nan 8.270 nan 0.000 0.479 368 L N 2.648 123.821 121.223 -0.085 0.000 2.998 368 L HA 0.193 4.539 4.340 0.011 0.000 0.234 368 L C -0.202 176.575 176.870 -0.155 0.000 1.350 368 L CA -0.331 54.441 54.840 -0.112 0.000 1.202 368 L CB -0.411 41.590 42.059 -0.097 0.000 1.583 368 L HN -0.130 nan 8.230 nan 0.000 0.456 369 Q N 0.150 119.847 119.800 -0.172 0.000 2.395 369 Q HA 0.086 4.433 4.340 0.011 0.000 0.271 369 Q C 1.533 177.399 176.000 -0.223 0.000 1.026 369 Q CA 0.834 56.524 55.803 -0.188 0.000 0.900 369 Q CB 1.116 29.754 28.738 -0.167 0.000 1.266 369 Q HN 0.402 nan 8.270 nan 0.000 0.430 370 G N 1.494 110.199 108.800 -0.159 0.000 2.553 370 G HA2 -0.379 3.588 3.960 0.011 0.000 0.218 370 G HA3 -0.379 3.588 3.960 0.011 0.000 0.218 370 G C 1.119 175.951 174.900 -0.112 0.000 1.195 370 G CA 1.710 46.722 45.100 -0.146 0.000 0.779 370 G HN 1.024 nan 8.290 nan 0.000 0.577 371 H N -0.421 118.597 119.070 -0.086 0.000 2.421 371 H HA 0.079 4.642 4.556 0.012 0.000 0.298 371 H C 2.268 177.568 175.328 -0.048 0.000 1.087 371 H CA 1.215 57.226 56.048 -0.060 0.000 1.330 371 H CB -0.476 29.258 29.762 -0.046 0.000 1.388 371 H HN 0.195 nan 8.280 nan 0.000 0.526 372 V N 0.879 120.418 119.914 -0.625 0.000 2.307 372 V HA -0.233 3.894 4.120 0.011 0.000 0.245 372 V C 2.644 178.629 176.094 -0.182 0.000 1.045 372 V CA 1.418 63.481 62.300 -0.394 0.000 1.024 372 V CB -0.634 30.942 31.823 -0.413 0.000 0.651 372 V HN 0.390 nan 8.190 nan 0.000 0.449 373 V N 0.002 119.815 119.914 -0.168 0.000 2.252 373 V HA -0.312 3.815 4.120 0.011 0.000 0.249 373 V C 2.379 178.436 176.094 -0.061 0.000 1.056 373 V CA 2.286 64.526 62.300 -0.100 0.000 1.022 373 V CB -0.610 31.141 31.823 -0.119 0.000 0.641 373 V HN 0.442 nan 8.190 nan 0.000 0.445 374 L N -0.218 120.967 121.223 -0.064 0.000 2.093 374 L HA -0.138 4.208 4.340 0.011 0.000 0.208 374 L C 2.668 179.533 176.870 -0.009 0.000 1.085 374 L CA 1.386 56.209 54.840 -0.027 0.000 0.755 374 L CB -0.710 41.336 42.059 -0.022 0.000 0.904 374 L HN 0.383 nan 8.230 nan 0.000 0.435 375 A N -0.921 121.891 122.820 -0.013 0.000 1.972 375 A HA -0.191 4.136 4.320 0.011 0.000 0.219 375 A C 2.130 179.714 177.584 0.000 0.000 1.169 375 A CA 1.223 53.262 52.037 0.002 0.000 0.635 375 A CB -0.215 18.789 19.000 0.006 0.000 0.810 375 A HN 0.396 nan 8.150 nan 0.000 0.446 376 Q N -1.047 118.747 119.800 -0.009 0.000 2.425 376 Q HA 0.081 4.428 4.340 0.011 0.000 0.204 376 Q C 0.308 176.317 176.000 0.014 0.000 0.933 376 Q CA 0.099 55.903 55.803 0.001 0.000 0.939 376 Q CB -0.453 28.282 28.738 -0.004 0.000 1.044 376 Q HN 0.614 nan 8.270 nan 0.000 0.513 377 C N 1.050 120.360 119.300 0.016 0.000 2.601 377 C HA 0.216 4.683 4.460 0.011 0.000 0.409 377 C C 1.749 176.757 174.990 0.029 0.000 1.293 377 C CA -0.213 58.822 59.018 0.029 0.000 2.101 377 C CB 0.205 27.964 27.740 0.032 0.000 2.639 377 C HN 0.407 nan 8.230 nan 0.000 0.592 378 R N 1.665 122.185 120.500 0.034 0.000 2.373 378 R HA 0.160 4.507 4.340 0.011 0.000 0.221 378 R C 0.987 177.310 176.300 0.039 0.000 0.893 378 R CA 0.245 56.365 56.100 0.033 0.000 1.049 378 R CB 0.381 30.699 30.300 0.029 0.000 1.119 378 R HN 0.654 nan 8.270 nan 0.000 0.535 379 V N 0.309 120.251 119.914 0.046 0.000 2.840 379 V HA 0.080 4.207 4.120 0.011 0.000 0.234 379 V C 0.465 176.596 176.094 0.062 0.000 1.159 379 V CA -0.068 62.265 62.300 0.055 0.000 1.194 379 V CB 0.032 31.890 31.823 0.058 0.000 0.971 379 V HN 0.094 nan 8.190 nan 0.000 0.494 380 L N 2.004 123.263 121.223 0.059 0.000 2.490 380 L HA 0.199 4.546 4.340 0.011 0.000 0.274 380 L C -0.300 176.592 176.870 0.037 0.000 1.201 380 L CA 1.192 56.065 54.840 0.054 0.000 0.869 380 L CB 0.181 42.275 42.059 0.058 0.000 1.123 380 L HN 0.258 nan 8.230 nan 0.000 0.484 381 M N 6.120 125.732 119.600 0.021 0.000 2.085 381 M HA 0.670 5.156 4.480 0.011 0.000 0.309 381 M C -0.360 175.869 176.300 -0.119 0.000 0.947 381 M CA -0.207 55.090 55.300 -0.005 0.000 0.918 381 M CB 1.588 34.237 32.600 0.081 0.000 1.504 381 M HN 0.835 nan 8.290 nan 0.000 0.420 382 A N 2.031 124.794 122.820 -0.095 0.000 3.065 382 A HA 0.989 5.316 4.320 0.011 0.000 0.293 382 A C -0.835 176.697 177.584 -0.087 0.000 1.213 382 A CA -0.384 51.578 52.037 -0.124 0.000 0.667 382 A CB 1.438 20.399 19.000 -0.065 0.000 1.412 382 A HN 0.736 nan 8.150 nan 0.000 0.601 383 S N -1.972 113.684 115.700 -0.073 0.000 2.705 383 S HA 0.558 5.035 4.470 0.011 0.000 0.280 383 S C -0.022 174.543 174.600 -0.057 0.000 1.174 383 S CA 0.182 58.352 58.200 -0.050 0.000 0.823 383 S CB 0.932 64.110 63.200 -0.038 0.000 1.162 383 S HN 2.043 nan 8.310 nan 0.000 0.487 384 V N -1.707 118.181 119.914 -0.043 0.000 3.376 384 V HA 0.750 4.877 4.120 0.011 0.000 0.313 384 V C 0.803 176.874 176.094 -0.040 0.000 1.393 384 V CA 0.668 62.934 62.300 -0.056 0.000 1.125 384 V CB -0.760 31.041 31.823 -0.037 0.000 1.037 384 V HN 1.643 nan 8.190 nan 0.000 0.440 385 G N -0.365 108.422 108.800 -0.023 0.000 2.368 385 G HA2 0.497 4.464 3.960 0.011 0.000 0.269 385 G HA3 0.497 4.464 3.960 0.011 0.000 0.269 385 G C -0.455 174.453 174.900 0.012 0.000 1.291 385 G CA -0.224 44.875 45.100 -0.002 0.000 0.903 385 G HN 1.104 nan 8.290 nan 0.000 0.483 386 A N 0.063 122.897 122.820 0.024 0.000 2.488 386 A HA 0.670 4.997 4.320 0.011 0.000 0.249 386 A C 1.851 179.455 177.584 0.032 0.000 1.083 386 A CA 1.234 53.296 52.037 0.043 0.000 0.768 386 A CB 0.428 19.451 19.000 0.038 0.000 1.017 386 A HN 2.403 nan 8.150 nan 0.000 0.496 387 A N 2.398 125.250 122.820 0.052 0.000 1.915 387 A HA -0.207 4.120 4.320 0.011 0.000 0.220 387 A C 1.720 179.322 177.584 0.030 0.000 1.198 387 A CA 1.911 53.975 52.037 0.046 0.000 0.647 387 A CB -1.913 17.131 19.000 0.074 0.000 0.825 387 A HN 1.711 nan 8.150 nan 0.000 0.456 395 Q N 1.498 121.278 119.800 -0.032 0.000 2.539 395 Q HA 0.353 4.700 4.340 0.011 0.000 0.268 395 Q C -2.083 173.935 176.000 0.031 0.000 1.109 395 Q CA -0.325 55.498 55.803 0.033 0.000 0.968 395 Q CB -0.161 28.598 28.738 0.034 0.000 1.309 395 Q HN 0.202 nan 8.270 nan 0.000 0.497 396 P HA 0.013 nan 4.420 nan 0.000 0.269 396 P C -0.840 176.475 177.300 0.025 0.000 1.215 396 P CA -0.269 62.844 63.100 0.021 0.000 0.780 396 P CB 0.599 32.326 31.700 0.045 0.000 0.898 397 S N 2.796 118.500 115.700 0.007 0.000 2.544 397 S HA 0.073 4.550 4.470 0.011 0.000 0.290 397 S C -1.240 173.382 174.600 0.037 0.000 1.276 397 S CA -0.892 57.318 58.200 0.017 0.000 1.075 397 S CB -0.358 62.854 63.200 0.021 0.000 0.849 397 S HN 0.255 nan 8.310 nan 0.000 0.494 398 P HA -0.074 nan 4.420 nan 0.000 0.220 398 P C 1.549 178.871 177.300 0.036 0.000 1.148 398 P CA 0.609 63.721 63.100 0.019 0.000 0.803 398 P CB -0.072 31.620 31.700 -0.014 0.000 0.782 399 V N 0.229 120.179 119.914 0.059 0.000 2.295 399 V HA -0.214 3.913 4.120 0.011 0.000 0.246 399 V C 2.682 178.923 176.094 0.244 0.000 1.049 399 V CA 1.539 63.912 62.300 0.122 0.000 1.024 399 V CB -1.185 30.733 31.823 0.158 0.000 0.648 399 V HN 0.045 nan 8.190 nan 0.000 0.447 400 L N -0.735 120.608 121.223 0.201 0.000 2.046 400 L HA -0.200 4.147 4.340 0.011 0.000 0.208 400 L C 2.405 179.391 176.870 0.193 0.000 1.077 400 L CA 1.587 56.555 54.840 0.213 0.000 0.747 400 L CB -0.506 41.602 42.059 0.081 0.000 0.896 400 L HN 0.339 nan 8.230 nan 0.000 0.432 401 L N -1.090 120.207 121.223 0.123 0.000 2.083 401 L HA -0.178 4.169 4.340 0.011 0.000 0.209 401 L C 2.613 179.539 176.870 0.094 0.000 1.083 401 L CA 0.943 55.845 54.840 0.104 0.000 0.752 401 L CB -0.463 41.647 42.059 0.084 0.000 0.899 401 L HN 0.166 nan 8.230 nan 0.000 0.433 402 S N -1.389 114.350 115.700 0.065 0.000 2.423 402 S HA -0.140 4.337 4.470 0.011 0.000 0.231 402 S C 1.590 176.175 174.600 -0.025 0.000 1.014 402 S CA 0.882 59.074 58.200 -0.013 0.000 0.965 402 S CB -0.287 62.858 63.200 -0.091 0.000 0.785 402 S HN 0.375 nan 8.310 nan 0.000 0.495 403 Y N 1.240 121.580 120.300 0.067 0.000 2.578 403 Y HA 0.186 4.743 4.550 0.010 0.000 0.297 403 Y C 1.841 177.836 175.900 0.159 0.000 1.176 403 Y CA 0.187 58.356 58.100 0.115 0.000 1.315 403 Y CB -0.254 38.314 38.460 0.181 0.000 1.031 403 Y HN 0.376 nan 8.280 nan 0.000 0.524 404 G N -0.127 108.805 108.800 0.220 0.000 2.162 404 G HA2 -0.295 3.672 3.960 0.011 0.000 0.260 404 G HA3 -0.295 3.672 3.960 0.011 0.000 0.260 404 G C 0.033 175.023 174.900 0.150 0.000 0.976 404 G CA 0.202 45.403 45.100 0.169 0.000 0.655 404 G HN 0.105 nan 8.290 nan 0.000 0.533 405 V N 3.173 123.181 119.914 0.157 0.000 2.485 405 V HA 0.291 4.418 4.120 0.011 0.000 0.287 405 V C -0.748 175.366 176.094 0.034 0.000 1.022 405 V CA -0.554 61.785 62.300 0.065 0.000 1.067 405 V CB 0.791 32.640 31.823 0.043 0.000 0.967 405 V HN 0.297 nan 8.190 nan 0.000 0.479 406 P HA 0.074 nan 4.420 nan 0.000 0.272 406 P C 0.630 177.947 177.300 0.029 0.000 1.230 406 P CA -0.336 62.782 63.100 0.029 0.000 0.788 406 P CB 0.636 32.339 31.700 0.004 0.000 0.949 407 F N 2.474 122.402 119.950 -0.038 0.000 2.069 407 F HA -0.253 4.281 4.527 0.011 0.000 0.298 407 F C 1.783 177.552 175.800 -0.052 0.000 1.113 407 F CA 2.478 60.456 58.000 -0.036 0.000 1.214 407 F CB -0.678 38.308 39.000 -0.024 0.000 0.978 407 F HN 0.300 nan 8.300 nan 0.000 0.474 408 D N 0.214 120.501 120.400 -0.188 0.000 2.182 408 D HA -0.169 4.478 4.640 0.011 0.000 0.201 408 D C 2.141 178.240 176.300 -0.336 0.000 0.986 408 D CA 1.670 55.484 54.000 -0.310 0.000 0.847 408 D CB -1.211 39.552 40.800 -0.061 0.000 0.942 408 D HN 0.341 nan 8.370 nan 0.000 0.467 409 V N 1.334 121.065 119.914 -0.304 0.000 2.283 409 V HA -0.102 4.025 4.120 0.011 0.000 0.243 409 V C 2.898 178.818 176.094 -0.290 0.000 1.039 409 V CA 1.633 63.728 62.300 -0.341 0.000 1.016 409 V CB -0.964 30.578 31.823 -0.467 0.000 0.650 409 V HN 0.371 nan 8.190 nan 0.000 0.449 410 A N 0.416 123.079 122.820 -0.262 0.000 1.948 410 A HA -0.273 4.054 4.320 0.011 0.000 0.220 410 A C 2.306 179.733 177.584 -0.262 0.000 1.177 410 A CA 2.041 53.953 52.037 -0.209 0.000 0.636 410 A CB -0.565 18.361 19.000 -0.123 0.000 0.815 410 A HN 0.562 nan 8.150 nan 0.000 0.449 411 R N -0.461 119.784 120.500 -0.426 0.000 2.139 411 R HA -0.137 4.209 4.340 0.011 0.000 0.243 411 R C 0.778 176.937 176.300 -0.237 0.000 1.145 411 R CA 1.525 57.398 56.100 -0.378 0.000 0.976 411 R CB -0.394 29.603 30.300 -0.505 0.000 0.866 411 R HN 0.468 nan 8.270 nan 0.000 0.449 412 N N 0.128 118.681 118.700 -0.246 0.000 2.336 412 N HA 0.109 4.856 4.740 0.011 0.000 0.189 412 N C -0.446 174.914 175.510 -0.251 0.000 1.113 412 N CA 0.140 53.058 53.050 -0.220 0.000 0.858 412 N CB 0.590 38.958 38.487 -0.200 0.000 0.970 412 N HN 0.172 nan 8.380 nan 0.000 0.471 413 A N 0.620 123.302 122.820 -0.231 0.000 2.477 413 A HA 0.391 4.717 4.320 0.011 0.000 0.246 413 A C -0.173 177.234 177.584 -0.294 0.000 1.078 413 A CA 0.125 52.009 52.037 -0.255 0.000 0.770 413 A CB -0.006 18.891 19.000 -0.170 0.000 1.011 413 A HN 0.258 nan 8.150 nan 0.000 0.494 414 L N 2.398 123.349 121.223 -0.453 0.000 2.365 414 L HA 0.549 4.896 4.340 0.011 0.000 0.273 414 L C 0.466 177.163 176.870 -0.289 0.000 1.000 414 L CA -0.432 54.158 54.840 -0.417 0.000 0.819 414 L CB 1.933 43.582 42.059 -0.684 0.000 1.284 414 L HN 0.817 nan 8.230 nan 0.000 0.418 415 R N 3.019 123.440 120.500 -0.132 0.000 2.246 415 R HA 0.574 4.921 4.340 0.011 0.000 0.332 415 R C -1.623 174.678 176.300 0.002 0.000 0.974 415 R CA -0.735 55.340 56.100 -0.040 0.000 0.837 415 R CB 0.783 31.066 30.300 -0.027 0.000 1.145 415 R HN 0.431 nan 8.270 nan 0.000 0.467 416 L N 3.522 124.796 121.223 0.085 0.000 2.287 416 L HA 0.370 4.717 4.340 0.011 0.000 0.287 416 L C -0.566 176.354 176.870 0.083 0.000 1.022 416 L CA 0.015 54.912 54.840 0.095 0.000 0.814 416 L CB 1.920 44.090 42.059 0.187 0.000 1.217 416 L HN 0.637 nan 8.230 nan 0.000 0.420 417 S N 2.648 118.387 115.700 0.066 0.000 2.605 417 S HA 0.802 5.278 4.470 0.011 0.000 0.308 417 S C -0.298 174.433 174.600 0.219 0.000 1.113 417 S CA -0.849 57.418 58.200 0.112 0.000 1.049 417 S CB 1.431 64.692 63.200 0.101 0.000 1.001 417 S HN 0.418 nan 8.310 nan 0.000 0.480 418 V N 0.903 120.923 119.914 0.177 0.000 3.234 418 V HA 1.050 5.177 4.120 0.011 0.000 0.317 418 V C 0.514 176.533 176.094 -0.125 0.000 1.081 418 V CA 0.021 62.420 62.300 0.165 0.000 1.037 418 V CB 0.931 32.810 31.823 0.093 0.000 1.148 418 V HN 1.174 nan 8.190 nan 0.000 0.453 419 G N 0.541 109.050 108.800 -0.486 0.000 2.975 419 G HA2 0.447 4.414 3.960 0.011 0.000 0.291 419 G HA3 0.447 4.414 3.960 0.011 0.000 0.291 419 G C 0.083 174.841 174.900 -0.237 0.000 1.334 419 G CA -0.766 43.842 45.100 -0.820 0.000 0.843 419 G HN 0.691 nan 8.290 nan 0.000 0.548 420 R N -0.427 119.945 120.500 -0.214 0.000 2.096 420 R HA -0.077 4.270 4.340 0.011 0.000 0.235 420 R C 2.583 178.763 176.300 -0.199 0.000 1.127 420 R CA 1.934 57.908 56.100 -0.210 0.000 0.968 420 R CB -0.130 29.867 30.300 -0.505 0.000 0.861 420 R HN 0.465 nan 8.270 nan 0.000 0.440 421 S N -0.629 115.044 115.700 -0.045 0.000 2.517 421 S HA 0.040 4.517 4.470 0.011 0.000 0.214 421 S C 0.616 175.308 174.600 0.154 0.000 0.991 421 S CA -0.364 57.856 58.200 0.032 0.000 0.906 421 S CB 0.221 63.483 63.200 0.104 0.000 0.789 421 S HN -0.010 nan 8.310 nan 0.000 0.513 422 T N 3.958 118.652 114.554 0.233 0.000 2.902 422 T HA 0.369 4.726 4.350 0.011 0.000 0.301 422 T C 0.389 175.253 174.700 0.275 0.000 1.012 422 T CA 0.424 62.678 62.100 0.256 0.000 1.151 422 T CB 0.764 69.764 68.868 0.220 0.000 0.946 422 T HN 0.632 nan 8.240 nan 0.000 0.542 423 T N 0.543 115.207 114.554 0.182 0.000 2.942 423 T HA 0.447 4.804 4.350 0.011 0.000 0.289 423 T C 1.231 175.980 174.700 0.082 0.000 1.044 423 T CA -1.256 60.925 62.100 0.135 0.000 1.023 423 T CB 1.650 70.580 68.868 0.103 0.000 1.123 423 T HN 0.479 nan 8.240 nan 0.000 0.512 424 R N 0.492 120.989 120.500 -0.005 0.000 2.127 424 R HA -0.063 4.284 4.340 0.011 0.000 0.238 424 R C 2.598 178.943 176.300 0.076 0.000 1.134 424 R CA 1.382 57.441 56.100 -0.067 0.000 0.975 424 R CB -0.826 29.198 30.300 -0.460 0.000 0.865 424 R HN 0.814 nan 8.270 nan 0.000 0.447 425 A N 1.356 124.204 122.820 0.047 0.000 1.898 425 A HA -0.182 4.145 4.320 0.011 0.000 0.216 425 A C 1.888 179.534 177.584 0.104 0.000 1.181 425 A CA 1.262 53.343 52.037 0.075 0.000 0.620 425 A CB -0.271 18.757 19.000 0.048 0.000 0.819 425 A HN 0.308 nan 8.150 nan 0.000 0.442 426 E N -0.358 119.906 120.200 0.108 0.000 2.110 426 E HA -0.121 4.235 4.350 0.011 0.000 0.193 426 E C 1.974 178.652 176.600 0.128 0.000 0.988 426 E CA 1.167 57.637 56.400 0.117 0.000 0.804 426 E CB -0.275 29.503 29.700 0.131 0.000 0.745 426 E HN 0.392 nan 8.360 nan 0.000 0.458 427 V N 2.115 122.124 119.914 0.159 0.000 2.255 427 V HA -0.294 3.833 4.120 0.011 0.000 0.247 427 V C 1.805 177.975 176.094 0.127 0.000 1.051 427 V CA 2.085 64.480 62.300 0.159 0.000 1.018 427 V CB -0.473 31.503 31.823 0.256 0.000 0.641 427 V HN 0.245 nan 8.190 nan 0.000 0.445 428 D N -0.003 120.503 120.400 0.176 0.000 2.116 428 D HA -0.186 4.461 4.640 0.011 0.000 0.193 428 D C 2.154 178.500 176.300 0.076 0.000 0.998 428 D CA 1.414 55.485 54.000 0.118 0.000 0.836 428 D CB -0.328 40.559 40.800 0.145 0.000 0.951 428 D HN 0.351 nan 8.370 nan 0.000 0.449 429 L N 0.443 121.716 121.223 0.083 0.000 2.079 429 L HA -0.166 4.180 4.340 0.011 0.000 0.210 429 L C 2.600 179.512 176.870 0.070 0.000 1.081 429 L CA 0.666 55.547 54.840 0.069 0.000 0.752 429 L CB -0.317 41.786 42.059 0.072 0.000 0.896 429 L HN -0.042 nan 8.230 nan 0.000 0.433 430 V N -0.971 118.991 119.914 0.080 0.000 2.379 430 V HA -0.196 3.931 4.120 0.011 0.000 0.245 430 V C 2.347 178.495 176.094 0.091 0.000 1.044 430 V CA 1.221 63.572 62.300 0.085 0.000 1.036 430 V CB 0.082 31.960 31.823 0.092 0.000 0.664 430 V HN 0.186 nan 8.190 nan 0.000 0.453 431 V N -0.523 119.435 119.914 0.073 0.000 2.515 431 V HA -0.263 3.864 4.120 0.011 0.000 0.250 431 V C 2.394 178.532 176.094 0.073 0.000 1.058 431 V CA 1.907 64.257 62.300 0.084 0.000 1.064 431 V CB -0.570 31.260 31.823 0.012 0.000 0.675 431 V HN 0.500 nan 8.190 nan 0.000 0.461 432 Q N 0.061 119.884 119.800 0.039 0.000 2.172 432 Q HA -0.173 4.173 4.340 0.011 0.000 0.200 432 Q C 1.876 177.902 176.000 0.044 0.000 0.964 432 Q CA 1.669 57.483 55.803 0.018 0.000 0.855 432 Q CB -0.368 28.377 28.738 0.012 0.000 0.918 432 Q HN 0.665 nan 8.270 nan 0.000 0.444 433 D N -0.718 119.721 120.400 0.065 0.000 2.117 433 D HA -0.133 4.514 4.640 0.011 0.000 0.197 433 D C 1.622 177.981 176.300 0.099 0.000 0.987 433 D CA 0.970 55.012 54.000 0.070 0.000 0.829 433 D CB -0.040 40.802 40.800 0.069 0.000 0.961 433 D HN 0.317 nan 8.370 nan 0.000 0.460 434 L N 0.247 121.560 121.223 0.149 0.000 2.056 434 L HA -0.117 4.230 4.340 0.011 0.000 0.207 434 L C 2.622 179.680 176.870 0.314 0.000 1.078 434 L CA 1.055 56.032 54.840 0.229 0.000 0.749 434 L CB -0.499 41.744 42.059 0.306 0.000 0.901 434 L HN 0.063 nan 8.230 nan 0.000 0.433 435 K N 0.748 121.289 120.400 0.234 0.000 2.020 435 K HA -0.302 4.025 4.320 0.011 0.000 0.212 435 K C 2.124 178.770 176.600 0.076 0.000 1.050 435 K CA 2.367 58.697 56.287 0.071 0.000 0.929 435 K CB -0.128 32.300 32.500 -0.120 0.000 0.714 435 K HN 0.383 nan 8.250 nan 0.000 0.443 436 Q N 0.274 120.106 119.800 0.054 0.000 2.167 436 Q HA -0.034 4.312 4.340 0.011 0.000 0.202 436 Q C 1.811 177.843 176.000 0.054 0.000 0.970 436 Q CA 1.625 57.453 55.803 0.040 0.000 0.855 436 Q CB -0.581 28.174 28.738 0.028 0.000 0.911 436 Q HN 0.356 nan 8.270 nan 0.000 0.438 437 A N 1.390 124.255 122.820 0.076 0.000 1.858 437 A HA -0.124 4.203 4.320 0.011 0.000 0.216 437 A C 2.367 179.990 177.584 0.064 0.000 1.190 437 A CA 2.320 54.394 52.037 0.062 0.000 0.617 437 A CB -1.243 17.794 19.000 0.062 0.000 0.827 437 A HN 0.612 nan 8.150 nan 0.000 0.443 438 V N -1.889 118.096 119.914 0.117 0.000 2.379 438 V HA -0.004 4.123 4.120 0.011 0.000 0.245 438 V C 2.516 178.660 176.094 0.084 0.000 1.044 438 V CA 2.015 64.383 62.300 0.112 0.000 1.036 438 V CB -1.273 30.675 31.823 0.209 0.000 0.664 438 V HN 0.588 nan 8.190 nan 0.000 0.453 439 A N -0.347 122.522 122.820 0.081 0.000 1.948 439 A HA -0.326 4.001 4.320 0.011 0.000 0.220 439 A C 2.333 179.934 177.584 0.029 0.000 1.177 439 A CA 2.434 54.497 52.037 0.045 0.000 0.636 439 A CB -0.773 18.242 19.000 0.025 0.000 0.815 439 A HN 0.749 nan 8.150 nan 0.000 0.449 440 Q N -0.818 118.999 119.800 0.028 0.000 2.172 440 Q HA -0.000 4.346 4.340 0.011 0.000 0.200 440 Q C 1.841 177.848 176.000 0.010 0.000 0.964 440 Q CA 1.107 56.920 55.803 0.017 0.000 0.855 440 Q CB -0.134 28.614 28.738 0.016 0.000 0.918 440 Q HN 0.703 nan 8.270 nan 0.000 0.444 441 L N -0.127 121.102 121.223 0.010 0.000 2.270 441 L HA -0.034 4.313 4.340 0.011 0.000 0.210 441 L C 1.883 178.754 176.870 0.002 0.000 1.104 441 L CA 0.704 55.542 54.840 -0.002 0.000 0.804 441 L CB -0.070 41.979 42.059 -0.016 0.000 0.937 441 L HN 0.174 nan 8.230 nan 0.000 0.450 442 E N -0.150 120.058 120.200 0.013 0.000 2.274 442 E HA -0.127 4.230 4.350 0.011 0.000 0.194 442 E C 0.360 176.967 176.600 0.011 0.000 0.996 442 E CA 0.375 56.784 56.400 0.015 0.000 0.840 442 E CB 0.151 29.867 29.700 0.028 0.000 0.772 442 E HN 0.443 nan 8.360 nan 0.000 0.491 443 D N 0.000 120.406 120.400 0.010 0.000 6.856 443 D HA 0.000 4.647 4.640 0.011 0.000 0.175 443 D CA 0.000 54.005 54.000 0.008 0.000 0.868 443 D CB 0.000 40.805 40.800 0.008 0.000 0.688 443 D HN 0.000 nan 8.370 nan 0.000 0.683