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 1g2v_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.613 176.600 0.022 0.000 0.988 2 K CA 0.000 56.293 56.287 0.011 0.000 0.838 2 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 3 R N 3.200 123.727 120.500 0.045 0.000 2.562 3 R HA 0.518 4.858 4.340 -0.000 0.000 0.298 3 R C -0.774 175.559 176.300 0.055 0.000 0.961 3 R CA -0.828 55.313 56.100 0.069 0.000 0.881 3 R CB 1.160 31.539 30.300 0.132 0.000 1.159 3 R HN 0.548 nan 8.270 nan 0.000 0.450 4 K N 1.365 121.793 120.400 0.047 0.000 2.138 4 K HA 0.416 4.735 4.320 -0.000 0.000 0.263 4 K C -0.243 176.463 176.600 0.177 0.000 0.965 4 K CA -0.723 55.601 56.287 0.062 0.000 0.868 4 K CB 2.071 34.491 32.500 -0.133 0.000 1.083 4 K HN 0.728 nan 8.250 nan 0.000 0.443 5 G N 1.946 110.886 108.800 0.232 0.000 2.432 5 G HA2 0.685 4.645 3.960 -0.000 0.000 0.331 5 G HA3 0.685 4.645 3.960 -0.000 0.000 0.331 5 G C -0.742 174.224 174.900 0.111 0.000 1.170 5 G CA -0.672 44.517 45.100 0.147 0.000 0.943 5 G HN 0.466 nan 8.290 nan 0.000 0.483 6 I N 0.844 121.419 120.570 0.008 0.000 2.533 6 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 6 I C -0.778 175.281 176.117 -0.096 0.000 1.056 6 I CA -0.670 60.559 61.300 -0.117 0.000 1.057 6 I CB 2.479 40.379 38.000 -0.167 0.000 1.240 6 I HN 0.192 nan 8.210 nan 0.000 0.423 7 I N 6.405 126.892 120.570 -0.139 0.000 2.355 7 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 7 I C -0.718 175.324 176.117 -0.126 0.000 0.999 7 I CA -0.746 60.499 61.300 -0.091 0.000 1.163 7 I CB 1.836 39.782 38.000 -0.088 0.000 1.316 7 I HN 0.290 nan 8.210 nan 0.000 0.454 8 L N 7.225 128.410 121.223 -0.064 0.000 2.295 8 L HA 0.485 4.824 4.340 -0.000 0.000 0.288 8 L C 0.512 177.350 176.870 -0.053 0.000 1.079 8 L CA 0.267 55.068 54.840 -0.065 0.000 0.830 8 L CB 0.750 42.802 42.059 -0.011 0.000 1.200 8 L HN 0.715 nan 8.230 nan 0.000 0.438 9 A N 3.903 126.652 122.820 -0.117 0.000 2.956 9 A HA 0.711 5.031 4.320 -0.000 0.000 0.294 9 A C 0.540 178.103 177.584 -0.034 0.000 0.993 9 A CA 0.155 52.121 52.037 -0.118 0.000 1.032 9 A CB -0.246 18.539 19.000 -0.359 0.000 1.129 9 A HN 0.746 nan 8.150 nan 0.000 0.505 10 G N -0.373 108.435 108.800 0.013 0.000 3.392 10 G HA2 0.710 4.670 3.960 -0.000 0.000 0.188 10 G HA3 0.710 4.670 3.960 -0.000 0.000 0.188 10 G C 0.695 175.634 174.900 0.065 0.000 1.485 10 G CA -0.117 45.020 45.100 0.060 0.000 0.943 10 G HN 1.833 nan 8.290 nan 0.000 0.627 11 G N -1.843 106.987 108.800 0.050 0.000 2.756 11 G HA2 0.170 4.130 3.960 -0.000 0.000 0.678 11 G HA3 0.170 4.130 3.960 -0.000 0.000 0.678 11 G C 0.660 175.586 174.900 0.043 0.000 1.349 11 G CA 0.667 45.790 45.100 0.039 0.000 0.847 11 G HN 1.561 nan 8.290 nan 0.000 0.548 12 S N -0.774 114.939 115.700 0.021 0.000 2.505 12 S HA 0.444 4.914 4.470 -0.000 0.000 0.216 12 S C 1.973 176.557 174.600 -0.026 0.000 1.018 12 S CA 1.208 59.424 58.200 0.027 0.000 0.911 12 S CB 0.856 64.074 63.200 0.029 0.000 0.818 12 S HN 2.793 nan 8.310 nan 0.000 0.497 13 G N 2.710 111.464 108.800 -0.076 0.000 2.295 13 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.287 13 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.287 13 G C 0.771 175.451 174.900 -0.366 0.000 1.055 13 G CA 0.865 45.884 45.100 -0.135 0.000 0.922 13 G HN 0.763 nan 8.290 nan 0.000 0.503 14 T N -2.529 111.728 114.554 -0.495 0.000 2.867 14 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 14 T C 2.136 176.513 174.700 -0.538 0.000 1.057 14 T CA 1.461 62.993 62.100 -0.945 0.000 1.136 14 T CB -0.174 68.434 68.868 -0.434 0.000 0.874 14 T HN 0.519 nan 8.240 nan 0.000 0.466 15 R N 0.629 120.941 120.500 -0.312 0.000 2.170 15 R HA 0.088 4.428 4.340 -0.000 0.000 0.242 15 R C 1.907 178.007 176.300 -0.333 0.000 1.145 15 R CA 1.168 57.114 56.100 -0.257 0.000 0.984 15 R CB -0.480 29.687 30.300 -0.221 0.000 0.869 15 R HN 0.456 nan 8.270 nan 0.000 0.455 16 L N -0.347 120.724 121.223 -0.253 0.000 2.611 16 L HA 0.108 4.448 4.340 -0.000 0.000 0.229 16 L C 0.234 177.234 176.870 0.216 0.000 1.137 16 L CA -0.272 54.504 54.840 -0.107 0.000 0.901 16 L CB -0.325 41.724 42.059 -0.017 0.000 1.098 16 L HN 0.232 nan 8.230 nan 0.000 0.456 17 H N 1.556 120.670 119.070 0.073 0.000 2.871 17 H HA 0.010 4.566 4.556 -0.000 0.000 0.355 17 H C -1.287 174.131 175.328 0.150 0.000 1.092 17 H CA -1.423 54.678 56.048 0.088 0.000 1.420 17 H CB 0.912 30.702 29.762 0.048 0.000 1.400 17 H HN -0.029 nan 8.280 nan 0.000 0.604 18 P HA 0.054 nan 4.420 nan 0.000 0.255 18 P C 0.928 178.299 177.300 0.119 0.000 1.248 18 P CA 0.350 63.515 63.100 0.108 0.000 0.807 18 P CB 0.177 31.887 31.700 0.017 0.000 1.150 19 A N 0.666 123.583 122.820 0.160 0.000 2.084 19 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 19 A C 1.749 179.401 177.584 0.113 0.000 1.161 19 A CA 2.227 54.333 52.037 0.115 0.000 0.653 19 A CB -1.493 17.588 19.000 0.134 0.000 0.802 19 A HN 0.373 nan 8.150 nan 0.000 0.457 20 T N -3.646 111.015 114.554 0.178 0.000 3.182 20 T HA 0.445 4.794 4.350 -0.000 0.000 0.277 20 T C 1.280 176.079 174.700 0.165 0.000 1.013 20 T CA -0.068 62.130 62.100 0.162 0.000 0.900 20 T CB -0.091 68.877 68.868 0.168 0.000 1.098 20 T HN 0.221 nan 8.240 nan 0.000 0.543 21 L N 0.728 122.004 121.223 0.090 0.000 2.017 21 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 21 L C 3.036 179.910 176.870 0.008 0.000 1.073 21 L CA 1.845 56.671 54.840 -0.024 0.000 0.745 21 L CB -0.480 41.509 42.059 -0.117 0.000 0.894 21 L HN 0.481 nan 8.230 nan 0.000 0.432 22 A N -1.253 121.571 122.820 0.007 0.000 1.935 22 A HA 0.085 4.405 4.320 -0.000 0.000 0.214 22 A C 0.921 178.508 177.584 0.005 0.000 1.178 22 A CA 0.734 52.770 52.037 -0.001 0.000 0.640 22 A CB 0.039 19.034 19.000 -0.009 0.000 0.825 22 A HN 0.301 nan 8.150 nan 0.000 0.447 23 I N -2.116 118.465 120.570 0.019 0.000 3.095 23 I HA 0.431 4.600 4.170 -0.000 0.000 0.310 23 I C 0.069 176.209 176.117 0.039 0.000 1.196 23 I CA -0.487 60.817 61.300 0.007 0.000 0.985 23 I CB 2.148 40.135 38.000 -0.022 0.000 1.250 23 I HN -0.011 nan 8.210 nan 0.000 0.446 24 S N 3.911 119.633 115.700 0.036 0.000 2.564 24 S HA 0.161 4.631 4.470 -0.000 0.000 0.278 24 S C 1.224 175.887 174.600 0.106 0.000 1.333 24 S CA 0.295 58.553 58.200 0.098 0.000 1.048 24 S CB 0.656 63.961 63.200 0.175 0.000 0.900 24 S HN 0.778 nan 8.310 nan 0.000 0.505 25 K N 2.649 123.115 120.400 0.110 0.000 2.089 25 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 25 K C 1.591 178.272 176.600 0.134 0.000 1.048 25 K CA 2.133 58.478 56.287 0.096 0.000 0.926 25 K CB -0.223 32.320 32.500 0.071 0.000 0.714 25 K HN 0.703 nan 8.250 nan 0.000 0.448 26 Q N 0.143 120.075 119.800 0.221 0.000 2.515 26 Q HA 0.040 4.380 4.340 -0.000 0.000 0.212 26 Q C 1.260 177.461 176.000 0.334 0.000 0.970 26 Q CA 0.577 56.561 55.803 0.302 0.000 0.941 26 Q CB 0.215 29.165 28.738 0.354 0.000 0.998 26 Q HN 0.382 nan 8.270 nan 0.000 0.518 27 L N -0.839 120.488 121.223 0.172 0.000 2.590 27 L HA 0.199 4.539 4.340 -0.000 0.000 0.227 27 L C 0.175 177.064 176.870 0.030 0.000 1.099 27 L CA -0.189 54.679 54.840 0.047 0.000 0.872 27 L CB 0.109 42.094 42.059 -0.123 0.000 1.088 27 L HN 0.154 nan 8.230 nan 0.000 0.479 28 L N 0.780 122.032 121.223 0.048 0.000 2.467 28 L HA 0.181 4.521 4.340 -0.000 0.000 0.270 28 L C -2.157 174.735 176.870 0.037 0.000 1.205 28 L CA -1.802 53.056 54.840 0.031 0.000 0.828 28 L CB -0.385 41.699 42.059 0.041 0.000 1.101 28 L HN -0.213 nan 8.230 nan 0.000 0.479 29 P HA 0.137 nan 4.420 nan 0.000 0.279 29 P C -0.891 176.446 177.300 0.060 0.000 1.239 29 P CA -0.307 62.806 63.100 0.022 0.000 0.789 29 P CB 1.052 32.743 31.700 -0.015 0.000 0.933 30 V N 5.723 125.710 119.914 0.122 0.000 2.288 30 V HA 0.149 4.269 4.120 -0.000 0.000 0.266 30 V C 0.520 176.751 176.094 0.228 0.000 1.048 30 V CA 0.135 62.491 62.300 0.092 0.000 0.842 30 V CB -0.968 30.787 31.823 -0.113 0.000 1.064 30 V HN 0.687 nan 8.190 nan 0.000 0.472 31 Y N 4.557 124.873 120.300 0.027 0.000 2.783 31 Y HA -0.435 4.115 4.550 -0.000 0.000 0.474 31 Y C 1.379 177.295 175.900 0.026 0.000 1.132 31 Y CA 2.498 60.614 58.100 0.027 0.000 2.790 31 Y CB -1.011 37.471 38.460 0.037 0.000 1.128 31 Y HN 0.733 nan 8.280 nan 0.000 0.608 32 D N 1.236 121.539 120.400 -0.163 0.000 2.469 32 D HA 0.221 4.861 4.640 -0.000 0.000 0.213 32 D C 0.037 176.225 176.300 -0.187 0.000 1.135 32 D CA 0.583 54.381 54.000 -0.336 0.000 0.834 32 D CB 0.173 40.707 40.800 -0.444 0.000 1.009 32 D HN 0.697 nan 8.370 nan 0.000 0.507 33 K N -0.757 119.580 120.400 -0.104 0.000 2.536 33 K HA 0.605 4.925 4.320 -0.000 0.000 0.269 33 K C -3.414 173.045 176.600 -0.235 0.000 0.965 33 K CA -2.025 54.083 56.287 -0.300 0.000 0.860 33 K CB 1.692 33.980 32.500 -0.354 0.000 1.423 33 K HN -0.344 nan 8.250 nan 0.000 0.438 34 P HA 0.015 nan 4.420 nan 0.000 0.268 34 P C 0.692 178.038 177.300 0.077 0.000 1.205 34 P CA -0.347 62.654 63.100 -0.166 0.000 0.771 34 P CB 0.544 32.129 31.700 -0.191 0.000 0.858 35 M N 3.544 123.272 119.600 0.212 0.000 2.103 35 M HA -0.225 4.255 4.480 -0.000 0.000 0.255 35 M C 1.631 178.198 176.300 0.445 0.000 1.074 35 M CA 2.049 57.556 55.300 0.344 0.000 1.090 35 M CB -0.510 32.212 32.600 0.203 0.000 1.325 35 M HN 0.331 nan 8.290 nan 0.000 0.403 36 I N -0.208 120.592 120.570 0.383 0.000 2.850 36 I HA -0.284 3.886 4.170 -0.000 0.000 0.266 36 I C 1.250 177.639 176.117 0.455 0.000 1.257 36 I CA 0.823 62.356 61.300 0.388 0.000 1.465 36 I CB -0.152 38.083 38.000 0.392 0.000 1.091 36 I HN 0.324 nan 8.210 nan 0.000 0.467 37 Y N 0.178 120.593 120.300 0.191 0.000 2.274 37 Y HA -0.235 4.315 4.550 -0.000 0.000 0.290 37 Y C 2.074 177.967 175.900 -0.011 0.000 1.145 37 Y CA 1.094 59.222 58.100 0.045 0.000 1.203 37 Y CB -1.184 37.188 38.460 -0.147 0.000 0.984 37 Y HN 0.247 nan 8.280 nan 0.000 0.533 38 Y N -0.044 120.451 120.300 0.325 0.000 2.049 38 Y HA -0.195 4.355 4.550 -0.000 0.000 0.277 38 Y C -0.083 175.970 175.900 0.255 0.000 1.143 38 Y CA 1.734 59.989 58.100 0.258 0.000 1.115 38 Y CB -2.165 36.417 38.460 0.204 0.000 0.975 38 Y HN 0.080 nan 8.280 nan 0.000 0.487 39 P HA -0.147 nan 4.420 nan 0.000 0.217 39 P C 1.803 179.242 177.300 0.231 0.000 1.150 39 P CA 1.096 64.377 63.100 0.302 0.000 0.832 39 P CB -0.086 31.761 31.700 0.244 0.000 0.787 40 L N 0.944 122.294 121.223 0.212 0.000 2.013 40 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 40 L C 2.425 179.398 176.870 0.171 0.000 1.073 40 L CA 2.676 57.620 54.840 0.174 0.000 0.753 40 L CB -1.700 40.465 42.059 0.175 0.000 0.890 40 L HN 0.042 nan 8.230 nan 0.000 0.432 41 S N -2.727 113.069 115.700 0.160 0.000 2.419 41 S HA -0.184 4.285 4.470 -0.000 0.000 0.233 41 S C 1.857 176.580 174.600 0.205 0.000 1.016 41 S CA 1.497 59.783 58.200 0.143 0.000 0.974 41 S CB -1.053 62.211 63.200 0.106 0.000 0.786 41 S HN 0.563 nan 8.310 nan 0.000 0.492 42 T N 2.956 117.666 114.554 0.260 0.000 2.708 42 T HA 0.112 4.462 4.350 -0.000 0.000 0.266 42 T C 1.700 176.503 174.700 0.172 0.000 1.037 42 T CA 1.531 63.797 62.100 0.278 0.000 1.146 42 T CB -0.487 68.581 68.868 0.333 0.000 0.865 42 T HN 0.346 nan 8.240 nan 0.000 0.435 43 L N 0.189 121.507 121.223 0.158 0.000 2.083 43 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 43 L C 2.679 179.672 176.870 0.205 0.000 1.083 43 L CA 1.247 56.171 54.840 0.141 0.000 0.752 43 L CB -0.559 41.571 42.059 0.118 0.000 0.899 43 L HN 0.323 nan 8.230 nan 0.000 0.433 44 M N -0.442 119.298 119.600 0.234 0.000 2.117 44 M HA -0.222 4.258 4.480 -0.000 0.000 0.262 44 M C 2.142 178.573 176.300 0.218 0.000 1.065 44 M CA 1.786 57.283 55.300 0.329 0.000 1.114 44 M CB -0.356 32.414 32.600 0.282 0.000 1.361 44 M HN 0.202 nan 8.290 nan 0.000 0.408 45 L N -0.392 120.921 121.223 0.149 0.000 2.465 45 L HA -0.032 4.308 4.340 -0.000 0.000 0.224 45 L C 2.116 179.065 176.870 0.132 0.000 1.145 45 L CA 0.208 55.145 54.840 0.162 0.000 0.834 45 L CB -0.558 41.601 42.059 0.167 0.000 0.944 45 L HN 0.223 nan 8.230 nan 0.000 0.451 46 A N -0.199 122.684 122.820 0.106 0.000 2.370 46 A HA 0.413 4.733 4.320 -0.000 0.000 0.238 46 A C 1.657 179.324 177.584 0.140 0.000 1.289 46 A CA 0.460 52.541 52.037 0.073 0.000 0.885 46 A CB -0.602 18.513 19.000 0.192 0.000 0.961 46 A HN 0.436 nan 8.150 nan 0.000 0.499 47 G N -0.434 108.501 108.800 0.224 0.000 2.198 47 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 47 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 47 G C -0.003 175.113 174.900 0.359 0.000 1.025 47 G CA 0.491 45.807 45.100 0.361 0.000 0.769 47 G HN 0.522 nan 8.290 nan 0.000 0.507 48 I N -0.540 120.221 120.570 0.318 0.000 2.336 48 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 48 I C 1.422 177.598 176.117 0.098 0.000 0.991 48 I CA -0.781 60.623 61.300 0.174 0.000 1.227 48 I CB 1.431 39.521 38.000 0.150 0.000 1.366 48 I HN 0.062 nan 8.210 nan 0.000 0.466 49 R N 3.100 123.524 120.500 -0.127 0.000 2.344 49 R HA 0.163 4.503 4.340 -0.000 0.000 0.209 49 R C 0.150 176.368 176.300 -0.137 0.000 0.886 49 R CA 0.013 55.913 56.100 -0.333 0.000 1.040 49 R CB 0.636 30.514 30.300 -0.704 0.000 1.114 49 R HN 0.542 nan 8.270 nan 0.000 0.547 50 E N 1.625 121.802 120.200 -0.039 0.000 2.092 50 E HA 0.384 4.734 4.350 -0.000 0.000 0.271 50 E C -1.136 175.595 176.600 0.218 0.000 0.919 50 E CA -0.242 56.192 56.400 0.057 0.000 0.760 50 E CB 0.822 30.531 29.700 0.015 0.000 1.106 50 E HN 0.042 nan 8.360 nan 0.000 0.408 51 I N 4.717 125.393 120.570 0.176 0.000 2.619 51 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 51 I C -1.229 174.703 176.117 -0.308 0.000 1.100 51 I CA -1.148 60.180 61.300 0.048 0.000 1.043 51 I CB 1.953 39.943 38.000 -0.017 0.000 1.239 51 I HN 0.472 nan 8.210 nan 0.000 0.420 52 L N 7.530 128.342 121.223 -0.685 0.000 2.296 52 L HA 0.613 4.953 4.340 -0.000 0.000 0.286 52 L C -1.068 175.457 176.870 -0.574 0.000 1.023 52 L CA 0.090 54.357 54.840 -0.955 0.000 0.812 52 L CB 1.034 42.068 42.059 -1.709 0.000 1.223 52 L HN 0.398 nan 8.230 nan 0.000 0.421 53 I N 6.440 126.670 120.570 -0.566 0.000 2.339 53 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 53 I C -0.448 175.496 176.117 -0.287 0.000 0.994 53 I CA -0.307 60.742 61.300 -0.418 0.000 1.191 53 I CB 1.354 39.082 38.000 -0.454 0.000 1.343 53 I HN 0.545 nan 8.210 nan 0.000 0.458 54 I N 5.384 125.811 120.570 -0.238 0.000 2.441 54 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 54 I C 0.121 176.168 176.117 -0.116 0.000 0.994 54 I CA 0.012 61.225 61.300 -0.144 0.000 1.144 54 I CB 1.936 39.852 38.000 -0.141 0.000 1.314 54 I HN 0.536 nan 8.210 nan 0.000 0.445 55 S N 2.634 118.323 115.700 -0.019 0.000 2.776 55 S HA 0.520 4.990 4.470 -0.000 0.000 0.292 55 S C -0.373 174.277 174.600 0.083 0.000 1.187 55 S CA -0.495 57.736 58.200 0.050 0.000 0.834 55 S CB 1.500 64.808 63.200 0.180 0.000 1.199 55 S HN 0.737 nan 8.310 nan 0.000 0.514 56 T N 0.863 115.487 114.554 0.116 0.000 2.734 56 T HA 0.300 4.649 4.350 -0.000 0.000 0.314 56 T C -2.027 172.724 174.700 0.085 0.000 1.057 56 T CA -0.618 61.535 62.100 0.088 0.000 1.047 56 T CB -0.188 68.734 68.868 0.090 0.000 0.991 56 T HN 0.368 nan 8.240 nan 0.000 0.540 57 P HA -0.137 nan 4.420 nan 0.000 0.216 57 P C 1.968 179.294 177.300 0.044 0.000 1.153 57 P CA 1.060 64.188 63.100 0.047 0.000 0.848 57 P CB -0.046 31.674 31.700 0.033 0.000 0.787 58 Q N -0.600 119.226 119.800 0.043 0.000 2.123 58 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 58 Q C 0.995 177.014 176.000 0.031 0.000 0.966 58 Q CA 1.522 57.342 55.803 0.028 0.000 0.845 58 Q CB -1.152 27.599 28.738 0.021 0.000 0.907 58 Q HN 0.265 nan 8.270 nan 0.000 0.439 59 D N 0.643 121.086 120.400 0.072 0.000 2.354 59 D HA 0.033 4.673 4.640 -0.000 0.000 0.209 59 D C 1.385 177.776 176.300 0.152 0.000 1.015 59 D CA 0.577 54.616 54.000 0.065 0.000 0.867 59 D CB 0.270 41.153 40.800 0.140 0.000 0.933 59 D HN 0.218 nan 8.370 nan 0.000 0.520 60 T N 1.575 116.252 114.554 0.206 0.000 2.684 60 T HA -0.098 4.251 4.350 -0.000 0.000 0.267 60 T C -0.866 173.895 174.700 0.102 0.000 1.036 60 T CA 1.110 63.371 62.100 0.268 0.000 1.148 60 T CB -0.782 68.187 68.868 0.168 0.000 0.863 60 T HN 0.143 nan 8.240 nan 0.000 0.436 61 P HA -0.083 nan 4.420 nan 0.000 0.216 61 P C 1.447 178.685 177.300 -0.104 0.000 1.150 61 P CA 1.255 64.305 63.100 -0.084 0.000 0.843 61 P CB -0.051 31.613 31.700 -0.060 0.000 0.787 62 R N -1.706 118.726 120.500 -0.114 0.000 2.081 62 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 62 R C 2.293 178.470 176.300 -0.206 0.000 1.131 62 R CA 1.359 57.340 56.100 -0.199 0.000 0.960 62 R CB -0.968 29.153 30.300 -0.298 0.000 0.856 62 R HN 0.245 nan 8.270 nan 0.000 0.436 63 F N 1.098 121.049 119.950 0.002 0.000 2.171 63 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 63 F C 2.870 178.668 175.800 -0.004 0.000 1.090 63 F CA 1.292 59.341 58.000 0.082 0.000 1.293 63 F CB -0.204 38.923 39.000 0.211 0.000 1.013 63 F HN 0.116 nan 8.300 nan 0.000 0.486 64 Q N 0.435 120.156 119.800 -0.130 0.000 2.050 64 Q HA -0.283 4.057 4.340 -0.000 0.000 0.202 64 Q C 2.326 178.232 176.000 -0.156 0.000 0.980 64 Q CA 1.722 57.264 55.803 -0.435 0.000 0.840 64 Q CB -0.271 28.093 28.738 -0.624 0.000 0.898 64 Q HN 0.476 nan 8.270 nan 0.000 0.424 65 Q N -0.097 119.632 119.800 -0.118 0.000 2.181 65 Q HA -0.199 4.141 4.340 -0.000 0.000 0.205 65 Q C 2.051 178.031 176.000 -0.033 0.000 0.980 65 Q CA 1.317 57.074 55.803 -0.076 0.000 0.862 65 Q CB -0.013 28.678 28.738 -0.078 0.000 0.905 65 Q HN 0.417 nan 8.270 nan 0.000 0.429 66 L N -0.275 120.952 121.223 0.007 0.000 2.068 66 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 66 L C 1.716 178.631 176.870 0.075 0.000 1.076 66 L CA 1.569 56.451 54.840 0.069 0.000 0.753 66 L CB -0.044 42.089 42.059 0.124 0.000 0.910 66 L HN 0.253 nan 8.230 nan 0.000 0.439 67 L N -1.175 120.102 121.223 0.091 0.000 2.556 67 L HA 0.403 4.743 4.340 -0.000 0.000 0.226 67 L C 1.475 178.272 176.870 -0.121 0.000 1.089 67 L CA 0.211 55.032 54.840 -0.030 0.000 0.864 67 L CB -0.733 41.405 42.059 0.131 0.000 1.067 67 L HN 0.460 nan 8.230 nan 0.000 0.477 68 G N 2.247 111.031 108.800 -0.028 0.000 2.574 68 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.282 68 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.282 68 G C 0.291 175.221 174.900 0.050 0.000 1.257 68 G CA 0.546 45.621 45.100 -0.042 0.000 0.956 68 G HN 0.519 nan 8.290 nan 0.000 0.560 69 D N 0.183 120.580 120.400 -0.005 0.000 2.339 69 D HA 0.393 5.033 4.640 -0.000 0.000 0.217 69 D C 1.831 178.113 176.300 -0.031 0.000 1.050 69 D CA 1.313 55.334 54.000 0.035 0.000 0.856 69 D CB -0.173 40.646 40.800 0.032 0.000 0.922 69 D HN 2.195 nan 8.370 nan 0.000 0.518 70 G N 0.152 108.872 108.800 -0.132 0.000 2.195 70 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.246 70 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.246 70 G C 1.363 176.209 174.900 -0.090 0.000 0.984 70 G CA 0.855 45.861 45.100 -0.156 0.000 0.633 70 G HN 0.604 nan 8.290 nan 0.000 0.525 71 S N 0.944 116.601 115.700 -0.071 0.000 2.370 71 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 71 S C 1.930 176.540 174.600 0.016 0.000 1.033 71 S CA 1.605 59.796 58.200 -0.014 0.000 1.011 71 S CB -0.399 62.793 63.200 -0.012 0.000 0.852 71 S HN 0.446 nan 8.310 nan 0.000 0.457 72 N N 0.583 119.246 118.700 -0.060 0.000 2.258 72 N HA -0.081 4.659 4.740 -0.000 0.000 0.187 72 N C 0.293 175.962 175.510 0.265 0.000 1.012 72 N CA 1.099 54.162 53.050 0.021 0.000 0.870 72 N CB -0.359 38.071 38.487 -0.095 0.000 0.977 72 N HN 0.645 nan 8.380 nan 0.000 0.434 73 W N -0.139 121.214 121.300 0.087 0.000 3.102 73 W HA 0.463 5.123 4.660 -0.000 0.000 0.401 73 W C 1.201 177.822 176.519 0.170 0.000 1.070 73 W CA -0.298 57.120 57.345 0.122 0.000 1.921 73 W CB -0.853 28.671 29.460 0.107 0.000 1.118 73 W HN 0.072 nan 8.180 nan 0.000 0.647 74 G N 0.852 109.837 108.800 0.310 0.000 2.168 74 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 74 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 74 G C 0.136 175.072 174.900 0.060 0.000 0.977 74 G CA 0.397 45.620 45.100 0.205 0.000 0.659 74 G HN 0.209 nan 8.290 nan 0.000 0.533 75 L N -0.411 120.878 121.223 0.109 0.000 2.400 75 L HA 0.700 5.039 4.340 -0.000 0.000 0.264 75 L C 0.009 176.866 176.870 -0.022 0.000 1.061 75 L CA -0.942 53.907 54.840 0.014 0.000 0.799 75 L CB 1.155 43.286 42.059 0.119 0.000 1.240 75 L HN 0.073 nan 8.230 nan 0.000 0.461 76 D N 1.486 121.865 120.400 -0.035 0.000 2.438 76 D HA 0.365 5.005 4.640 -0.000 0.000 0.257 76 D C -1.002 175.294 176.300 -0.006 0.000 1.148 76 D CA -0.243 53.749 54.000 -0.014 0.000 0.902 76 D CB 0.514 41.306 40.800 -0.012 0.000 1.062 76 D HN 0.252 nan 8.370 nan 0.000 0.518 77 L N 2.609 123.814 121.223 -0.030 0.000 2.312 77 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 77 L C 0.523 177.298 176.870 -0.158 0.000 1.070 77 L CA -0.506 54.258 54.840 -0.127 0.000 0.805 77 L CB 1.414 43.397 42.059 -0.126 0.000 1.174 77 L HN 0.281 nan 8.230 nan 0.000 0.434 78 Q N 1.604 121.194 119.800 -0.349 0.000 2.484 78 Q HA 0.560 4.900 4.340 -0.000 0.000 0.285 78 Q C -1.833 173.801 176.000 -0.611 0.000 1.097 78 Q CA -0.769 54.876 55.803 -0.263 0.000 0.802 78 Q CB 3.130 31.803 28.738 -0.108 0.000 1.444 78 Q HN 0.352 nan 8.270 nan 0.000 0.429 79 Y N -0.527 119.711 120.300 -0.104 0.000 2.512 79 Y HA 0.812 5.362 4.550 -0.000 0.000 0.348 79 Y C -0.478 175.367 175.900 -0.091 0.000 0.990 79 Y CA -0.771 57.270 58.100 -0.098 0.000 1.033 79 Y CB 2.448 40.886 38.460 -0.036 0.000 1.259 79 Y HN 0.662 nan 8.280 nan 0.000 0.461 80 A N 1.155 123.997 122.820 0.036 0.000 2.594 80 A HA 0.773 5.093 4.320 -0.000 0.000 0.295 80 A C -1.873 175.722 177.584 0.018 0.000 1.071 80 A CA -0.723 51.322 52.037 0.013 0.000 0.685 80 A CB 1.024 19.996 19.000 -0.046 0.000 1.285 80 A HN 0.449 nan 8.150 nan 0.000 0.405 81 V N 1.387 121.316 119.914 0.025 0.000 2.539 81 V HA 0.480 4.600 4.120 -0.000 0.000 0.292 81 V C 0.309 176.410 176.094 0.011 0.000 1.045 81 V CA -0.325 61.992 62.300 0.029 0.000 0.945 81 V CB 1.550 33.393 31.823 0.033 0.000 0.993 81 V HN 0.894 nan 8.190 nan 0.000 0.464 82 Q N 5.395 125.203 119.800 0.013 0.000 2.394 82 Q HA 0.334 4.674 4.340 -0.000 0.000 0.259 82 Q C -1.979 174.032 176.000 0.018 0.000 1.021 82 Q CA -1.777 54.030 55.803 0.007 0.000 0.805 82 Q CB 2.051 30.789 28.738 -0.001 0.000 1.226 82 Q HN 0.459 nan 8.270 nan 0.000 0.476 83 P HA -0.103 nan 4.420 nan 0.000 0.219 83 P C -0.243 177.071 177.300 0.022 0.000 1.146 83 P CA 0.874 63.986 63.100 0.020 0.000 0.808 83 P CB 0.346 32.056 31.700 0.016 0.000 0.779 84 S N -2.117 113.595 115.700 0.020 0.000 2.537 84 S HA 0.473 4.943 4.470 -0.000 0.000 0.271 84 S C -3.064 171.549 174.600 0.020 0.000 1.148 84 S CA -1.596 56.617 58.200 0.021 0.000 0.868 84 S CB 1.222 64.433 63.200 0.018 0.000 1.115 84 S HN -0.280 nan 8.310 nan 0.000 0.461 85 P HA 0.357 nan 4.420 nan 0.000 0.244 85 P C -0.636 176.676 177.300 0.019 0.000 1.769 85 P CA -0.061 63.051 63.100 0.021 0.000 1.102 85 P CB -0.128 31.586 31.700 0.023 0.000 1.937 86 D N 1.268 121.678 120.400 0.018 0.000 2.340 86 D HA 0.289 4.929 4.640 -0.000 0.000 0.217 86 D C 1.086 177.398 176.300 0.020 0.000 1.081 86 D CA 0.603 54.614 54.000 0.017 0.000 0.842 86 D CB 0.418 41.227 40.800 0.015 0.000 0.934 86 D HN 0.387 nan 8.370 nan 0.000 0.511 87 G N -0.255 108.560 108.800 0.024 0.000 2.316 87 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.468 87 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.468 87 G C 0.402 175.322 174.900 0.034 0.000 1.523 87 G CA -0.857 44.262 45.100 0.031 0.000 0.972 87 G HN 0.081 nan 8.290 nan 0.000 0.667 88 L N 0.975 122.227 121.223 0.048 0.000 2.141 88 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 88 L C 3.182 180.085 176.870 0.056 0.000 1.094 88 L CA 1.788 56.660 54.840 0.053 0.000 0.763 88 L CB -0.546 41.563 42.059 0.083 0.000 0.908 88 L HN 0.830 nan 8.230 nan 0.000 0.437 89 A N -0.424 122.441 122.820 0.074 0.000 2.076 89 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 89 A C 2.237 179.896 177.584 0.126 0.000 1.160 89 A CA 1.292 53.415 52.037 0.143 0.000 0.653 89 A CB -0.435 18.616 19.000 0.084 0.000 0.801 89 A HN 0.472 nan 8.150 nan 0.000 0.455 90 Q N -0.862 118.966 119.800 0.046 0.000 2.297 90 Q HA -0.151 4.189 4.340 -0.000 0.000 0.208 90 Q C 2.310 178.288 176.000 -0.037 0.000 0.981 90 Q CA 0.907 56.721 55.803 0.018 0.000 0.876 90 Q CB -0.365 28.377 28.738 0.006 0.000 0.921 90 Q HN 0.745 nan 8.270 nan 0.000 0.446 91 A N 0.168 122.917 122.820 -0.117 0.000 1.948 91 A HA -0.196 4.123 4.320 -0.000 0.000 0.220 91 A C 1.543 178.862 177.584 -0.441 0.000 1.177 91 A CA 1.332 53.175 52.037 -0.323 0.000 0.636 91 A CB -0.694 18.006 19.000 -0.501 0.000 0.815 91 A HN 0.376 nan 8.150 nan 0.000 0.449 92 F N -0.404 119.536 119.950 -0.017 0.000 2.512 92 F HA 0.101 4.627 4.527 -0.000 0.000 0.296 92 F C 1.939 177.736 175.800 -0.006 0.000 1.110 92 F CA 0.516 58.506 58.000 -0.017 0.000 1.446 92 F CB -0.166 38.793 39.000 -0.070 0.000 1.092 92 F HN 0.106 nan 8.300 nan 0.000 0.554 93 L N -0.485 120.795 121.223 0.096 0.000 2.034 93 L HA -0.098 4.242 4.340 -0.000 0.000 0.203 93 L C 2.275 179.165 176.870 0.034 0.000 1.074 93 L CA 1.158 56.035 54.840 0.062 0.000 0.748 93 L CB -0.811 41.273 42.059 0.043 0.000 0.905 93 L HN 0.027 nan 8.230 nan 0.000 0.439 94 I N 0.628 121.197 120.570 -0.001 0.000 2.315 94 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 94 I C 2.122 178.235 176.117 -0.007 0.000 1.125 94 I CA 1.580 62.872 61.300 -0.013 0.000 1.392 94 I CB -0.471 37.504 38.000 -0.042 0.000 1.065 94 I HN 0.301 nan 8.210 nan 0.000 0.424 95 G N -0.701 108.089 108.800 -0.016 0.000 3.189 95 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.225 95 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.225 95 G C 1.223 176.214 174.900 0.151 0.000 1.159 95 G CA -0.076 45.050 45.100 0.044 0.000 0.763 95 G HN 0.383 nan 8.290 nan 0.000 0.549 96 E N 1.440 121.707 120.200 0.113 0.000 2.048 96 E HA -0.275 4.075 4.350 -0.000 0.000 0.202 96 E C 2.627 179.290 176.600 0.104 0.000 1.021 96 E CA 2.032 58.501 56.400 0.115 0.000 0.825 96 E CB -0.110 29.638 29.700 0.080 0.000 0.756 96 E HN 0.468 nan 8.360 nan 0.000 0.454 97 S N -0.531 115.228 115.700 0.098 0.000 2.406 97 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 97 S C 1.920 176.579 174.600 0.098 0.000 1.020 97 S CA 0.701 58.947 58.200 0.077 0.000 0.965 97 S CB -0.560 62.678 63.200 0.063 0.000 0.798 97 S HN 0.461 nan 8.310 nan 0.000 0.488 98 F N 2.265 122.216 119.950 0.002 0.000 2.126 98 F HA 0.076 4.603 4.527 -0.000 0.000 0.299 98 F C 1.775 177.579 175.800 0.007 0.000 1.096 98 F CA 1.248 59.245 58.000 -0.005 0.000 1.255 98 F CB -0.364 38.621 39.000 -0.024 0.000 0.997 98 F HN 0.198 nan 8.300 nan 0.000 0.479 99 I N -0.120 120.431 120.570 -0.032 0.000 2.353 99 I HA -0.008 4.162 4.170 -0.000 0.000 0.248 99 I C 2.065 178.113 176.117 -0.114 0.000 1.119 99 I CA 0.793 62.028 61.300 -0.108 0.000 1.417 99 I CB -1.154 36.911 38.000 0.108 0.000 1.078 99 I HN 0.441 nan 8.210 nan 0.000 0.421 100 G N 1.366 110.134 108.800 -0.053 0.000 2.622 100 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.307 100 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.307 100 G C 0.435 175.323 174.900 -0.019 0.000 1.226 100 G CA 0.613 45.689 45.100 -0.040 0.000 0.997 100 G HN 0.352 nan 8.290 nan 0.000 0.551 101 N N 2.529 121.213 118.700 -0.027 0.000 2.380 101 N HA 0.261 5.001 4.740 -0.000 0.000 0.255 101 N C -0.442 175.063 175.510 -0.009 0.000 1.158 101 N CA 0.205 53.249 53.050 -0.010 0.000 0.878 101 N CB 0.157 38.637 38.487 -0.011 0.000 1.138 101 N HN 0.467 nan 8.380 nan 0.000 0.509 102 D N -0.055 120.335 120.400 -0.018 0.000 2.385 102 D HA 0.287 4.927 4.640 -0.000 0.000 0.254 102 D C 0.746 177.069 176.300 0.039 0.000 1.053 102 D CA -0.472 53.523 54.000 -0.008 0.000 0.992 102 D CB 1.929 42.697 40.800 -0.054 0.000 1.145 102 D HN -0.056 nan 8.370 nan 0.000 0.523 103 L N 0.639 121.895 121.223 0.056 0.000 2.467 103 L HA 0.174 4.513 4.340 -0.000 0.000 0.270 103 L C 0.928 177.874 176.870 0.126 0.000 1.205 103 L CA 0.255 55.157 54.840 0.103 0.000 0.828 103 L CB 0.462 42.580 42.059 0.098 0.000 1.101 103 L HN 0.442 nan 8.230 nan 0.000 0.479 104 S N 0.761 116.578 115.700 0.194 0.000 2.651 104 S HA 0.928 5.398 4.470 -0.000 0.000 0.279 104 S C -0.985 173.737 174.600 0.204 0.000 1.148 104 S CA -0.605 57.729 58.200 0.224 0.000 0.837 104 S CB 2.261 65.665 63.200 0.340 0.000 1.138 104 S HN 0.821 nan 8.310 nan 0.000 0.478 105 A N 0.425 123.316 122.820 0.119 0.000 2.486 105 A HA 0.796 5.115 4.320 -0.000 0.000 0.300 105 A C -1.578 176.018 177.584 0.019 0.000 1.048 105 A CA -0.672 51.288 52.037 -0.130 0.000 0.696 105 A CB 1.558 20.233 19.000 -0.541 0.000 1.278 105 A HN 1.424 nan 8.150 nan 0.000 0.405 106 L N 2.343 123.621 121.223 0.091 0.000 2.362 106 L HA 0.869 5.209 4.340 -0.000 0.000 0.275 106 L C -1.242 175.710 176.870 0.136 0.000 0.998 106 L CA -0.609 54.338 54.840 0.178 0.000 0.820 106 L CB 1.773 44.082 42.059 0.417 0.000 1.270 106 L HN 0.835 nan 8.230 nan 0.000 0.415 107 V N 6.085 126.055 119.914 0.092 0.000 2.709 107 V HA 0.524 4.644 4.120 -0.000 0.000 0.308 107 V C -0.624 175.558 176.094 0.147 0.000 1.062 107 V CA -0.720 61.648 62.300 0.113 0.000 0.901 107 V CB 2.150 34.029 31.823 0.093 0.000 1.003 107 V HN 0.770 nan 8.190 nan 0.000 0.425 108 L N 5.629 126.970 121.223 0.197 0.000 2.380 108 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 108 L C 1.821 178.781 176.870 0.149 0.000 1.138 108 L CA 0.489 55.436 54.840 0.178 0.000 0.832 108 L CB 0.981 43.172 42.059 0.219 0.000 1.124 108 L HN 0.848 nan 8.230 nan 0.000 0.454 109 G N 1.275 110.136 108.800 0.102 0.000 2.498 109 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 109 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 109 G C 0.713 175.685 174.900 0.120 0.000 1.119 109 G CA 0.653 45.812 45.100 0.097 0.000 0.766 109 G HN 0.874 nan 8.290 nan 0.000 0.552 110 D N -0.964 119.497 120.400 0.100 0.000 2.462 110 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 110 D C 0.113 176.419 176.300 0.010 0.000 1.173 110 D CA -0.569 53.465 54.000 0.057 0.000 0.831 110 D CB -0.701 40.118 40.800 0.031 0.000 1.001 110 D HN 0.171 nan 8.370 nan 0.000 0.499 111 N N 0.613 119.353 118.700 0.068 0.000 2.456 111 N HA 0.425 5.165 4.740 -0.000 0.000 0.288 111 N C -1.146 174.358 175.510 -0.009 0.000 1.059 111 N CA -0.578 52.475 53.050 0.005 0.000 0.946 111 N CB 2.110 40.704 38.487 0.179 0.000 1.150 111 N HN 0.080 nan 8.380 nan 0.000 0.479 112 L N 3.390 124.473 121.223 -0.233 0.000 2.406 112 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 112 L C -1.605 175.095 176.870 -0.283 0.000 0.980 112 L CA -0.676 54.073 54.840 -0.151 0.000 0.831 112 L CB 0.848 42.738 42.059 -0.282 0.000 1.253 112 L HN 0.535 nan 8.230 nan 0.000 0.406 113 Y N 3.722 124.039 120.300 0.028 0.000 2.487 113 Y HA 0.596 5.145 4.550 -0.000 0.000 0.337 113 Y C -0.925 174.916 175.900 -0.098 0.000 1.076 113 Y CA -0.517 57.479 58.100 -0.172 0.000 1.115 113 Y CB 1.975 40.065 38.460 -0.617 0.000 1.235 113 Y HN 0.439 nan 8.280 nan 0.000 0.468 114 Y N 0.134 120.376 120.300 -0.096 0.000 2.480 114 Y HA 0.674 5.224 4.550 -0.000 0.000 0.329 114 Y C -0.479 175.511 175.900 0.149 0.000 1.127 114 Y CA -0.737 57.383 58.100 0.034 0.000 1.037 114 Y CB 2.164 40.755 38.460 0.218 0.000 1.320 114 Y HN 0.771 nan 8.280 nan 0.000 0.446 115 G N 2.506 111.052 108.800 -0.423 0.000 2.358 115 G HA2 0.240 4.200 3.960 -0.000 0.000 0.301 115 G HA3 0.240 4.200 3.960 -0.000 0.000 0.301 115 G C -2.235 172.638 174.900 -0.045 0.000 1.539 115 G CA -1.169 43.860 45.100 -0.118 0.000 0.893 115 G HN 0.948 nan 8.290 nan 0.000 0.636 116 H N 0.404 119.364 119.070 -0.183 0.000 2.964 116 H HA 0.403 4.959 4.556 -0.000 0.000 0.328 116 H C 0.829 176.171 175.328 0.023 0.000 1.030 116 H CA 1.978 57.975 56.048 -0.085 0.000 1.445 116 H CB 0.687 30.389 29.762 -0.100 0.000 1.449 116 H HN 0.673 nan 8.280 nan 0.000 0.581 117 D N 2.642 122.796 120.400 -0.409 0.000 3.076 117 D HA -0.271 4.369 4.640 -0.000 0.000 0.218 117 D C 0.684 177.069 176.300 0.142 0.000 1.156 117 D CA 1.020 54.889 54.000 -0.218 0.000 0.921 117 D CB -1.684 38.958 40.800 -0.264 0.000 1.113 117 D HN 0.513 nan 8.370 nan 0.000 0.418 118 F N 0.466 120.494 119.950 0.130 0.000 2.202 118 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 118 F C 2.156 177.961 175.800 0.008 0.000 1.082 118 F CA 2.338 60.418 58.000 0.134 0.000 1.313 118 F CB -0.406 38.654 39.000 0.100 0.000 1.024 118 F HN 0.353 nan 8.300 nan 0.000 0.495 119 H N -0.853 118.100 119.070 -0.194 0.000 2.524 119 H HA 0.010 4.566 4.556 -0.000 0.000 0.282 119 H C 1.751 176.937 175.328 -0.237 0.000 1.016 119 H CA 1.553 57.430 56.048 -0.284 0.000 1.270 119 H CB 0.039 29.713 29.762 -0.146 0.000 1.394 119 H HN 0.252 nan 8.280 nan 0.000 0.568 120 E N -0.059 120.027 120.200 -0.189 0.000 2.170 120 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 120 E C 1.938 178.404 176.600 -0.223 0.000 0.981 120 E CA 0.612 56.883 56.400 -0.215 0.000 0.830 120 E CB -0.108 29.527 29.700 -0.108 0.000 0.775 120 E HN 0.398 nan 8.360 nan 0.000 0.470 121 L N 0.361 121.456 121.223 -0.213 0.000 2.017 121 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 121 L C 1.803 178.475 176.870 -0.331 0.000 1.073 121 L CA 1.570 56.275 54.840 -0.225 0.000 0.745 121 L CB -0.328 41.567 42.059 -0.274 0.000 0.894 121 L HN 0.148 nan 8.230 nan 0.000 0.432 122 L N -0.691 120.215 121.223 -0.527 0.000 2.017 122 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 122 L C 2.556 179.197 176.870 -0.382 0.000 1.073 122 L CA 1.362 55.916 54.840 -0.477 0.000 0.745 122 L CB -1.489 40.241 42.059 -0.549 0.000 0.894 122 L HN 0.476 nan 8.230 nan 0.000 0.432 123 G N -0.765 107.812 108.800 -0.371 0.000 2.446 123 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 123 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 123 G C 1.712 176.458 174.900 -0.258 0.000 1.168 123 G CA 1.004 45.921 45.100 -0.304 0.000 0.771 123 G HN 0.372 nan 8.290 nan 0.000 0.551 124 S N 1.108 116.665 115.700 -0.239 0.000 2.374 124 S HA -0.102 4.367 4.470 -0.000 0.000 0.227 124 S C 2.729 177.168 174.600 -0.269 0.000 1.037 124 S CA 1.462 59.541 58.200 -0.202 0.000 1.024 124 S CB -0.406 62.702 63.200 -0.153 0.000 0.861 124 S HN 0.621 nan 8.310 nan 0.000 0.456 125 A N 0.480 123.062 122.820 -0.398 0.000 1.930 125 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 125 A C 2.209 179.364 177.584 -0.715 0.000 1.176 125 A CA 1.467 53.126 52.037 -0.630 0.000 0.632 125 A CB -0.794 17.661 19.000 -0.909 0.000 0.819 125 A HN 0.428 nan 8.150 nan 0.000 0.445 126 S N -0.867 114.447 115.700 -0.644 0.000 2.474 126 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 126 S C 1.823 176.360 174.600 -0.104 0.000 0.997 126 S CA 1.292 59.349 58.200 -0.238 0.000 0.949 126 S CB -0.242 62.962 63.200 0.008 0.000 0.766 126 S HN 0.691 nan 8.310 nan 0.000 0.517 127 Q N 0.010 119.718 119.800 -0.153 0.000 2.384 127 Q HA 0.212 4.552 4.340 -0.000 0.000 0.207 127 Q C 0.198 176.150 176.000 -0.081 0.000 0.904 127 Q CA -0.069 55.681 55.803 -0.088 0.000 0.933 127 Q CB 0.377 29.063 28.738 -0.087 0.000 1.077 127 Q HN 0.328 nan 8.270 nan 0.000 0.522 128 R N 1.165 121.596 120.500 -0.115 0.000 2.640 128 R HA -0.024 4.316 4.340 -0.000 0.000 0.270 128 R C 0.272 176.548 176.300 -0.040 0.000 1.024 128 R CA 0.666 56.715 56.100 -0.085 0.000 1.085 128 R CB 0.278 30.509 30.300 -0.115 0.000 0.963 128 R HN 0.288 nan 8.270 nan 0.000 0.426 129 Q N 0.400 120.188 119.800 -0.021 0.000 2.189 129 Q HA 0.117 4.457 4.340 -0.000 0.000 0.221 129 Q C -0.258 175.752 176.000 0.017 0.000 0.848 129 Q CA 0.040 55.845 55.803 0.004 0.000 1.007 129 Q CB 1.329 30.069 28.738 0.002 0.000 1.116 129 Q HN 0.474 nan 8.270 nan 0.000 0.481 130 T N -1.360 113.201 114.554 0.011 0.000 2.840 130 T HA 0.567 4.917 4.350 -0.000 0.000 0.317 130 T C -0.220 174.499 174.700 0.032 0.000 1.401 130 T CA 0.385 62.505 62.100 0.034 0.000 1.028 130 T CB 1.348 70.229 68.868 0.023 0.000 1.317 130 T HN 0.487 nan 8.240 nan 0.000 0.495 131 G N 1.449 110.310 108.800 0.102 0.000 2.641 131 G HA2 0.332 4.292 3.960 -0.000 0.000 0.254 131 G HA3 0.332 4.292 3.960 -0.000 0.000 0.254 131 G C -0.086 174.729 174.900 -0.141 0.000 1.315 131 G CA -0.074 45.089 45.100 0.104 0.000 0.907 131 G HN 1.666 nan 8.290 nan 0.000 0.572 132 A N -1.154 121.428 122.820 -0.397 0.000 2.401 132 A HA 0.901 5.221 4.320 -0.000 0.000 0.310 132 A C -0.076 177.280 177.584 -0.381 0.000 1.075 132 A CA 0.657 52.347 52.037 -0.578 0.000 0.746 132 A CB 1.842 20.155 19.000 -1.145 0.000 1.277 132 A HN 1.892 nan 8.150 nan 0.000 0.425 133 S N 0.065 115.550 115.700 -0.358 0.000 2.500 133 S HA 0.741 5.211 4.470 -0.000 0.000 0.301 133 S C -0.183 174.177 174.600 -0.401 0.000 1.092 133 S CA -0.340 57.634 58.200 -0.378 0.000 1.030 133 S CB 1.413 64.344 63.200 -0.447 0.000 1.031 133 S HN 1.728 nan 8.310 nan 0.000 0.483 134 V N -0.495 119.122 119.914 -0.495 0.000 3.156 134 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 134 V C -1.747 173.899 176.094 -0.747 0.000 1.234 134 V CA -1.155 60.862 62.300 -0.472 0.000 1.065 134 V CB 1.327 33.085 31.823 -0.107 0.000 1.088 134 V HN 0.698 nan 8.190 nan 0.000 0.451 135 F N 0.445 120.331 119.950 -0.107 0.000 2.540 135 F HA 0.892 5.418 4.527 -0.000 0.000 0.317 135 F C 0.456 176.228 175.800 -0.046 0.000 1.104 135 F CA -0.339 57.605 58.000 -0.092 0.000 0.913 135 F CB 2.148 41.047 39.000 -0.168 0.000 1.170 135 F HN 0.889 nan 8.300 nan 0.000 0.450 136 A N 2.850 125.813 122.820 0.238 0.000 2.317 136 A HA 0.692 5.012 4.320 -0.000 0.000 0.327 136 A C -2.089 175.787 177.584 0.486 0.000 1.178 136 A CA -0.564 51.671 52.037 0.329 0.000 0.817 136 A CB 0.661 19.921 19.000 0.432 0.000 1.189 136 A HN 0.741 nan 8.150 nan 0.000 0.489 137 Y N 2.276 122.734 120.300 0.265 0.000 2.373 137 Y HA 0.323 4.873 4.550 -0.000 0.000 0.336 137 Y C 0.063 176.052 175.900 0.148 0.000 0.979 137 Y CA -0.589 57.662 58.100 0.252 0.000 1.080 137 Y CB 1.192 39.726 38.460 0.123 0.000 1.190 137 Y HN 0.814 nan 8.280 nan 0.000 0.446 138 H N 5.804 124.650 119.070 -0.373 0.000 2.929 138 H HA 0.459 5.015 4.556 -0.000 0.000 0.317 138 H C -0.845 174.290 175.328 -0.322 0.000 1.031 138 H CA 0.882 56.549 56.048 -0.635 0.000 1.466 138 H CB 0.413 29.787 29.762 -0.647 0.000 1.482 138 H HN 0.622 nan 8.280 nan 0.000 0.561 139 V N 3.186 122.919 119.914 -0.302 0.000 3.159 139 V HA 0.166 4.286 4.120 -0.000 0.000 0.308 139 V C 0.655 176.698 176.094 -0.085 0.000 1.190 139 V CA -1.014 61.278 62.300 -0.012 0.000 1.037 139 V CB 1.668 33.598 31.823 0.179 0.000 1.060 139 V HN 0.587 nan 8.190 nan 0.000 0.437 140 L N 0.536 121.772 121.223 0.022 0.000 2.093 140 L HA 0.234 4.574 4.340 -0.000 0.000 0.208 140 L C 1.050 177.930 176.870 0.017 0.000 1.085 140 L CA 1.959 56.808 54.840 0.015 0.000 0.755 140 L CB -0.407 41.671 42.059 0.032 0.000 0.904 140 L HN 0.879 nan 8.230 nan 0.000 0.435 141 D N 0.142 120.581 120.400 0.064 0.000 2.863 141 D HA 0.194 4.834 4.640 -0.000 0.000 0.323 141 D C -1.719 174.664 176.300 0.139 0.000 1.286 141 D CA -1.136 52.904 54.000 0.067 0.000 0.921 141 D CB 0.621 41.442 40.800 0.035 0.000 1.024 141 D HN 0.245 nan 8.370 nan 0.000 0.505 142 P HA -0.212 nan 4.420 nan 0.000 0.218 142 P C 1.324 178.727 177.300 0.170 0.000 1.146 142 P CA 1.098 64.316 63.100 0.197 0.000 0.813 142 P CB 0.345 32.096 31.700 0.085 0.000 0.778 143 E N 0.870 121.113 120.200 0.071 0.000 2.401 143 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 143 E C 1.582 178.161 176.600 -0.036 0.000 1.023 143 E CA 0.795 57.210 56.400 0.025 0.000 0.859 143 E CB -0.646 29.056 29.700 0.003 0.000 0.780 143 E HN 0.308 nan 8.360 nan 0.000 0.523 144 R N -0.719 119.705 120.500 -0.127 0.000 2.317 144 R HA 0.191 4.531 4.340 -0.000 0.000 0.208 144 R C -0.051 175.934 176.300 -0.524 0.000 0.914 144 R CA 0.224 56.091 56.100 -0.387 0.000 1.060 144 R CB 0.245 30.168 30.300 -0.628 0.000 1.015 144 R HN 0.169 nan 8.270 nan 0.000 0.498 145 Y N -1.969 118.393 120.300 0.103 0.000 2.965 145 Y HA 0.453 5.003 4.550 -0.000 0.000 0.310 145 Y C 0.868 176.843 175.900 0.126 0.000 1.480 145 Y CA -1.493 56.695 58.100 0.147 0.000 1.094 145 Y CB 0.452 39.050 38.460 0.231 0.000 1.377 145 Y HN -0.162 nan 8.280 nan 0.000 0.514 146 G N 0.723 109.735 108.800 0.353 0.000 2.361 146 G HA2 0.452 4.412 3.960 -0.000 0.000 0.260 146 G HA3 0.452 4.412 3.960 -0.000 0.000 0.260 146 G C -1.224 173.799 174.900 0.205 0.000 1.261 146 G CA -0.117 45.117 45.100 0.224 0.000 0.897 146 G HN 0.292 nan 8.290 nan 0.000 0.499 147 V N 2.817 122.816 119.914 0.142 0.000 2.555 147 V HA 0.534 4.654 4.120 -0.000 0.000 0.302 147 V C -0.122 176.003 176.094 0.051 0.000 1.038 147 V CA -0.846 61.526 62.300 0.120 0.000 0.887 147 V CB 1.771 33.659 31.823 0.109 0.000 0.991 147 V HN 0.575 nan 8.190 nan 0.000 0.434 148 V N 4.342 124.267 119.914 0.019 0.000 2.495 148 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 148 V C -0.290 175.652 176.094 -0.253 0.000 1.031 148 V CA -0.259 61.946 62.300 -0.158 0.000 0.871 148 V CB 1.716 33.382 31.823 -0.262 0.000 0.988 148 V HN 1.029 nan 8.190 nan 0.000 0.432 149 E N 4.834 124.869 120.200 -0.275 0.000 2.231 149 E HA 0.511 4.861 4.350 -0.000 0.000 0.277 149 E C -1.627 174.759 176.600 -0.356 0.000 0.999 149 E CA -0.518 55.776 56.400 -0.176 0.000 0.827 149 E CB 1.342 31.010 29.700 -0.053 0.000 1.101 149 E HN 0.620 nan 8.360 nan 0.000 0.393 150 F N 1.905 121.865 119.950 0.017 0.000 2.538 150 F HA 0.221 4.748 4.527 -0.000 0.000 0.325 150 F C 0.472 176.274 175.800 0.002 0.000 1.066 150 F CA -0.900 57.093 58.000 -0.012 0.000 0.946 150 F CB 1.132 40.099 39.000 -0.056 0.000 1.199 150 F HN 0.443 nan 8.300 nan 0.000 0.473 151 D N -0.101 120.414 120.400 0.192 0.000 2.451 151 D HA 0.112 4.752 4.640 -0.000 0.000 0.259 151 D C 0.477 176.837 176.300 0.100 0.000 1.201 151 D CA -0.412 53.656 54.000 0.112 0.000 1.028 151 D CB 0.388 41.231 40.800 0.071 0.000 1.095 151 D HN 0.624 nan 8.370 nan 0.000 0.539 152 Q N -0.658 119.179 119.800 0.062 0.000 2.291 152 Q HA 0.002 4.342 4.340 -0.000 0.000 0.206 152 Q C 1.861 177.873 176.000 0.021 0.000 0.976 152 Q CA 1.262 57.088 55.803 0.039 0.000 0.875 152 Q CB -0.256 28.500 28.738 0.030 0.000 0.927 152 Q HN 0.742 nan 8.270 nan 0.000 0.450 153 G N -0.246 108.570 108.800 0.027 0.000 2.848 153 G HA2 0.125 4.085 3.960 -0.000 0.000 0.208 153 G HA3 0.125 4.085 3.960 -0.000 0.000 0.208 153 G C 0.932 175.834 174.900 0.004 0.000 1.152 153 G CA 0.324 45.432 45.100 0.014 0.000 0.789 153 G HN 0.471 nan 8.290 nan 0.000 0.531 154 G N -0.142 108.666 108.800 0.013 0.000 2.143 154 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.249 154 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.249 154 G C 0.354 175.318 174.900 0.106 0.000 0.981 154 G CA 0.607 45.675 45.100 -0.053 0.000 0.665 154 G HN 0.890 nan 8.290 nan 0.000 0.528 155 K N 0.564 121.065 120.400 0.168 0.000 2.227 155 K HA 0.742 5.062 4.320 -0.000 0.000 0.280 155 K C 0.753 177.480 176.600 0.212 0.000 1.041 155 K CA -0.089 56.308 56.287 0.184 0.000 0.905 155 K CB 1.054 33.603 32.500 0.082 0.000 1.068 155 K HN 0.827 nan 8.250 nan 0.000 0.470 156 A N 5.088 128.003 122.820 0.159 0.000 2.566 156 A HA 0.135 4.455 4.320 -0.000 0.000 0.245 156 A C 0.819 178.350 177.584 -0.088 0.000 1.056 156 A CA 0.079 52.032 52.037 -0.139 0.000 0.757 156 A CB -0.665 18.241 19.000 -0.156 0.000 0.979 156 A HN 0.966 nan 8.150 nan 0.000 0.508 157 I N 0.097 120.595 120.570 -0.120 0.000 4.557 157 I HA 0.337 4.507 4.170 -0.000 0.000 0.333 157 I C 0.288 176.370 176.117 -0.057 0.000 1.332 157 I CA 0.414 61.681 61.300 -0.055 0.000 1.240 157 I CB 0.079 38.068 38.000 -0.017 0.000 1.312 157 I HN 0.601 nan 8.210 nan 0.000 0.457 158 S N 0.988 116.633 115.700 -0.092 0.000 2.567 158 S HA 0.745 5.215 4.470 -0.000 0.000 0.270 158 S C -1.451 173.105 174.600 -0.073 0.000 1.152 158 S CA -0.678 57.487 58.200 -0.059 0.000 0.835 158 S CB 2.144 65.325 63.200 -0.031 0.000 1.115 158 S HN 0.235 nan 8.310 nan 0.000 0.459 159 L N 1.282 122.485 121.223 -0.032 0.000 2.436 159 L HA 0.663 5.003 4.340 -0.000 0.000 0.268 159 L C -0.934 175.944 176.870 0.014 0.000 0.974 159 L CA -0.443 54.390 54.840 -0.012 0.000 0.826 159 L CB 2.234 44.293 42.059 0.001 0.000 1.291 159 L HN 0.833 nan 8.230 nan 0.000 0.406 160 E N 1.666 121.885 120.200 0.031 0.000 2.292 160 E HA 0.345 4.695 4.350 -0.000 0.000 0.272 160 E C -1.450 175.187 176.600 0.061 0.000 0.881 160 E CA -0.917 55.507 56.400 0.040 0.000 0.754 160 E CB 3.153 32.873 29.700 0.033 0.000 1.201 160 E HN 0.321 nan 8.360 nan 0.000 0.425 161 E N 2.307 122.542 120.200 0.058 0.000 2.167 161 E HA 0.115 4.465 4.350 -0.000 0.000 0.284 161 E C -0.992 175.642 176.600 0.056 0.000 1.016 161 E CA -0.302 56.141 56.400 0.072 0.000 0.817 161 E CB 0.432 30.170 29.700 0.064 0.000 1.080 161 E HN 0.413 nan 8.360 nan 0.000 0.397 162 K N 3.642 124.080 120.400 0.064 0.000 3.490 162 K HA -0.147 4.173 4.320 -0.000 0.000 0.273 162 K C -2.188 174.427 176.600 0.025 0.000 0.916 162 K CA 0.573 56.879 56.287 0.032 0.000 0.718 162 K CB -1.179 31.325 32.500 0.007 0.000 1.477 162 K HN 0.525 nan 8.250 nan 0.000 0.452 163 P HA -0.028 nan 4.420 nan 0.000 0.276 163 P C 0.988 178.300 177.300 0.020 0.000 1.230 163 P CA -0.042 63.074 63.100 0.028 0.000 0.776 163 P CB 0.784 32.505 31.700 0.035 0.000 0.888 164 L N 1.632 122.863 121.223 0.014 0.000 2.127 164 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 164 L C 1.079 177.957 176.870 0.014 0.000 1.089 164 L CA 1.658 56.504 54.840 0.010 0.000 0.757 164 L CB -0.385 41.679 42.059 0.008 0.000 0.899 164 L HN 0.464 nan 8.230 nan 0.000 0.434 165 E N 0.025 120.237 120.200 0.019 0.000 2.916 165 E HA 0.239 4.589 4.350 -0.000 0.000 0.217 165 E C -2.268 174.350 176.600 0.029 0.000 1.100 165 E CA -1.884 54.529 56.400 0.022 0.000 0.891 165 E CB 0.774 30.486 29.700 0.020 0.000 1.311 165 E HN 0.068 nan 8.360 nan 0.000 0.421 166 P HA -0.073 nan 4.420 nan 0.000 0.261 166 P C 0.184 177.512 177.300 0.048 0.000 1.173 166 P CA 0.270 63.397 63.100 0.045 0.000 0.760 166 P CB 0.740 32.468 31.700 0.047 0.000 0.783 167 K N 0.629 121.061 120.400 0.052 0.000 2.432 167 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 167 K C 0.930 177.583 176.600 0.089 0.000 1.038 167 K CA 0.490 56.812 56.287 0.058 0.000 0.986 167 K CB 0.133 32.660 32.500 0.045 0.000 0.782 167 K HN 0.657 nan 8.250 nan 0.000 0.485 168 S N -1.643 114.119 115.700 0.104 0.000 2.688 168 S HA 0.277 4.746 4.470 -0.000 0.000 0.275 168 S C -0.468 174.183 174.600 0.086 0.000 1.175 168 S CA -1.049 57.244 58.200 0.155 0.000 0.818 168 S CB 0.806 64.187 63.200 0.301 0.000 1.157 168 S HN -0.064 nan 8.310 nan 0.000 0.482 169 N N -0.208 118.496 118.700 0.006 0.000 2.268 169 N HA 0.199 4.939 4.740 -0.000 0.000 0.204 169 N C -1.271 174.010 175.510 -0.381 0.000 1.124 169 N CA 0.234 53.114 53.050 -0.283 0.000 0.838 169 N CB -0.126 37.958 38.487 -0.671 0.000 0.994 169 N HN 0.536 nan 8.380 nan 0.000 0.489 170 Y N 1.040 121.376 120.300 0.060 0.000 2.425 170 Y HA 0.417 4.967 4.550 -0.000 0.000 0.347 170 Y C 0.556 176.534 175.900 0.128 0.000 0.976 170 Y CA -0.800 57.387 58.100 0.146 0.000 1.190 170 Y CB 0.888 39.545 38.460 0.328 0.000 1.136 170 Y HN -0.076 nan 8.280 nan 0.000 0.517 171 A N 3.404 126.352 122.820 0.212 0.000 2.306 171 A HA 0.626 4.945 4.320 -0.000 0.000 0.314 171 A C -0.629 176.998 177.584 0.072 0.000 1.164 171 A CA -0.704 51.433 52.037 0.167 0.000 0.822 171 A CB 0.516 19.600 19.000 0.140 0.000 1.130 171 A HN 0.537 nan 8.150 nan 0.000 0.496 172 V N 2.971 122.924 119.914 0.064 0.000 2.508 172 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 172 V C 1.285 177.265 176.094 -0.190 0.000 1.041 172 V CA 0.402 62.706 62.300 0.008 0.000 1.016 172 V CB 0.697 32.595 31.823 0.124 0.000 0.984 172 V HN 1.136 nan 8.190 nan 0.000 0.478 173 T N 2.052 116.336 114.554 -0.450 0.000 2.771 173 T HA 0.360 4.710 4.350 -0.000 0.000 0.290 173 T C 0.983 175.447 174.700 -0.395 0.000 1.005 173 T CA 0.013 61.575 62.100 -0.897 0.000 0.944 173 T CB 1.161 69.151 68.868 -1.463 0.000 1.147 173 T HN 0.812 nan 8.240 nan 0.000 0.534 174 G N 0.286 109.014 108.800 -0.121 0.000 3.574 174 G HA2 0.449 4.409 3.960 -0.000 0.000 0.262 174 G HA3 0.449 4.409 3.960 -0.000 0.000 0.262 174 G C -0.599 174.141 174.900 -0.266 0.000 1.231 174 G CA -0.287 44.781 45.100 -0.053 0.000 1.608 174 G HN 0.616 nan 8.290 nan 0.000 0.628 175 L N 0.503 121.312 121.223 -0.691 0.000 2.439 175 L HA 0.698 5.037 4.340 -0.000 0.000 0.270 175 L C -1.843 174.656 176.870 -0.618 0.000 0.972 175 L CA -1.809 52.775 54.840 -0.427 0.000 0.836 175 L CB 1.266 43.206 42.059 -0.197 0.000 1.255 175 L HN 0.184 nan 8.230 nan 0.000 0.404 176 Y N 4.513 124.764 120.300 -0.082 0.000 2.457 176 Y HA 0.650 5.200 4.550 -0.000 0.000 0.343 176 Y C -0.987 174.617 175.900 -0.495 0.000 0.994 176 Y CA -0.675 57.290 58.100 -0.224 0.000 1.031 176 Y CB 1.958 40.326 38.460 -0.154 0.000 1.246 176 Y HN 0.385 nan 8.280 nan 0.000 0.449 177 F N 2.468 122.178 119.950 -0.399 0.000 2.458 177 F HA 0.610 5.137 4.527 -0.000 0.000 0.336 177 F C -0.833 174.626 175.800 -0.568 0.000 1.114 177 F CA -1.228 56.580 58.000 -0.319 0.000 0.987 177 F CB 1.131 40.013 39.000 -0.197 0.000 1.130 177 F HN 0.364 nan 8.300 nan 0.000 0.458 178 Y N 1.122 121.487 120.300 0.108 0.000 2.545 178 Y HA 0.343 4.893 4.550 -0.000 0.000 0.348 178 Y C -0.118 175.814 175.900 0.053 0.000 1.002 178 Y CA -1.303 56.786 58.100 -0.018 0.000 1.039 178 Y CB 1.685 40.098 38.460 -0.077 0.000 1.271 178 Y HN 0.599 nan 8.280 nan 0.000 0.467 179 D N -0.492 120.047 120.400 0.232 0.000 2.511 179 D HA 0.092 4.732 4.640 -0.000 0.000 0.283 179 D C 0.120 176.514 176.300 0.156 0.000 1.198 179 D CA -0.317 53.785 54.000 0.170 0.000 1.097 179 D CB 0.315 41.209 40.800 0.156 0.000 1.160 179 D HN 0.615 nan 8.370 nan 0.000 0.589 180 Q N -1.088 118.775 119.800 0.105 0.000 2.365 180 Q HA 0.057 4.396 4.340 -0.000 0.000 0.203 180 Q C 1.397 177.416 176.000 0.032 0.000 0.929 180 Q CA 0.235 56.076 55.803 0.063 0.000 0.948 180 Q CB 0.185 28.946 28.738 0.038 0.000 1.043 180 Q HN 0.447 nan 8.270 nan 0.000 0.505 181 Q N -0.385 119.443 119.800 0.048 0.000 2.398 181 Q HA -0.018 4.322 4.340 -0.000 0.000 0.204 181 Q C 2.053 177.982 176.000 -0.119 0.000 0.932 181 Q CA 0.322 56.094 55.803 -0.052 0.000 0.916 181 Q CB 0.294 28.961 28.738 -0.120 0.000 1.024 181 Q HN 0.198 nan 8.270 nan 0.000 0.504 182 V N 0.316 120.172 119.914 -0.096 0.000 2.295 182 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 182 V C 2.070 177.976 176.094 -0.313 0.000 1.049 182 V CA 1.562 63.653 62.300 -0.349 0.000 1.024 182 V CB -0.147 31.196 31.823 -0.800 0.000 0.648 182 V HN 0.175 nan 8.190 nan 0.000 0.447 183 V N 0.564 120.393 119.914 -0.142 0.000 2.287 183 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 183 V C 2.320 178.377 176.094 -0.061 0.000 1.053 183 V CA 2.505 64.784 62.300 -0.034 0.000 1.027 183 V CB -0.811 31.035 31.823 0.038 0.000 0.646 183 V HN 0.620 nan 8.190 nan 0.000 0.447 184 D N -0.397 119.957 120.400 -0.077 0.000 2.224 184 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 184 D C 2.039 178.276 176.300 -0.105 0.000 0.965 184 D CA 1.014 54.969 54.000 -0.075 0.000 0.852 184 D CB -0.079 40.678 40.800 -0.071 0.000 0.947 184 D HN 0.411 nan 8.370 nan 0.000 0.494 185 I N 1.167 121.640 120.570 -0.161 0.000 2.252 185 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 185 I C 2.432 178.470 176.117 -0.133 0.000 1.102 185 I CA 0.872 62.066 61.300 -0.177 0.000 1.385 185 I CB -0.076 37.769 38.000 -0.259 0.000 1.064 185 I HN -0.082 nan 8.210 nan 0.000 0.414 186 A N 0.425 123.164 122.820 -0.134 0.000 1.969 186 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 186 A C 2.367 179.935 177.584 -0.027 0.000 1.169 186 A CA 1.189 53.187 52.037 -0.066 0.000 0.635 186 A CB -0.508 18.485 19.000 -0.012 0.000 0.810 186 A HN 0.274 nan 8.150 nan 0.000 0.445 187 R N -0.258 120.226 120.500 -0.027 0.000 2.105 187 R HA -0.132 4.207 4.340 -0.000 0.000 0.239 187 R C 0.559 176.847 176.300 -0.021 0.000 1.135 187 R CA 1.547 57.639 56.100 -0.014 0.000 0.967 187 R CB -0.196 30.095 30.300 -0.015 0.000 0.861 187 R HN 0.442 nan 8.270 nan 0.000 0.442 188 D N 0.087 120.466 120.400 -0.036 0.000 2.340 188 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 188 D C 0.275 176.557 176.300 -0.030 0.000 1.039 188 D CA 0.274 54.254 54.000 -0.033 0.000 0.866 188 D CB 0.155 40.929 40.800 -0.043 0.000 0.913 188 D HN 0.142 nan 8.370 nan 0.000 0.523 189 L N 0.867 122.074 121.223 -0.028 0.000 2.452 189 L HA 0.156 4.496 4.340 -0.000 0.000 0.267 189 L C 0.848 177.711 176.870 -0.012 0.000 1.188 189 L CA 0.006 54.834 54.840 -0.021 0.000 0.821 189 L CB 0.617 42.666 42.059 -0.018 0.000 1.102 189 L HN -0.332 nan 8.230 nan 0.000 0.470 190 K N 1.707 122.102 120.400 -0.009 0.000 2.328 190 K HA 0.520 4.840 4.320 -0.000 0.000 0.246 190 K C -2.430 174.170 176.600 -0.000 0.000 0.955 190 K CA -2.095 54.190 56.287 -0.004 0.000 0.817 190 K CB 1.287 33.784 32.500 -0.005 0.000 1.208 190 K HN 0.176 nan 8.250 nan 0.000 0.432 191 P HA -0.004 nan 4.420 nan 0.000 0.266 191 P C -0.047 177.257 177.300 0.005 0.000 1.195 191 P CA 0.097 63.200 63.100 0.006 0.000 0.768 191 P CB 0.503 32.207 31.700 0.006 0.000 0.838 192 S N 3.528 119.233 115.700 0.008 0.000 2.634 192 S HA 0.258 4.728 4.470 -0.000 0.000 0.261 192 S C -1.531 173.074 174.600 0.008 0.000 1.271 192 S CA -0.815 57.390 58.200 0.008 0.000 0.985 192 S CB -0.291 62.917 63.200 0.013 0.000 0.968 192 S HN 0.237 nan 8.310 nan 0.000 0.568 193 P HA -0.080 nan 4.420 nan 0.000 0.216 193 P C 1.418 178.722 177.300 0.007 0.000 1.150 193 P CA 1.137 64.241 63.100 0.007 0.000 0.843 193 P CB -0.035 31.669 31.700 0.007 0.000 0.787 194 R N -0.712 119.793 120.500 0.009 0.000 2.328 194 R HA 0.021 4.360 4.340 -0.000 0.000 0.207 194 R C 0.894 177.199 176.300 0.009 0.000 1.056 194 R CA 0.892 56.998 56.100 0.009 0.000 1.016 194 R CB -0.795 29.512 30.300 0.011 0.000 0.872 194 R HN 0.233 nan 8.270 nan 0.000 0.471 195 G N 0.657 109.463 108.800 0.009 0.000 2.149 195 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.235 195 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.235 195 G C -0.569 174.338 174.900 0.012 0.000 1.018 195 G CA 0.239 45.344 45.100 0.010 0.000 0.728 195 G HN 0.391 nan 8.290 nan 0.000 0.508 196 E N -0.694 119.515 120.200 0.014 0.000 2.312 196 E HA 0.536 4.886 4.350 -0.000 0.000 0.267 196 E C 0.037 176.648 176.600 0.018 0.000 0.894 196 E CA -0.993 55.418 56.400 0.018 0.000 0.773 196 E CB 1.630 31.344 29.700 0.023 0.000 1.241 196 E HN 0.210 nan 8.360 nan 0.000 0.432 197 L N 2.401 123.636 121.223 0.019 0.000 2.312 197 L HA 0.187 4.527 4.340 -0.000 0.000 0.287 197 L C 0.382 177.267 176.870 0.024 0.000 1.091 197 L CA -0.276 54.576 54.840 0.019 0.000 0.846 197 L CB 0.043 42.114 42.059 0.020 0.000 1.219 197 L HN 0.148 nan 8.230 nan 0.000 0.439 198 E N 2.973 123.186 120.200 0.020 0.000 2.229 198 E HA 0.045 4.395 4.350 -0.000 0.000 0.283 198 E C 0.861 177.468 176.600 0.011 0.000 1.030 198 E CA -0.378 56.037 56.400 0.024 0.000 0.836 198 E CB 2.425 32.141 29.700 0.026 0.000 1.068 198 E HN 0.472 nan 8.360 nan 0.000 0.401 199 I N 3.186 123.757 120.570 0.002 0.000 2.423 199 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 199 I C 1.924 178.022 176.117 -0.031 0.000 1.151 199 I CA 1.632 62.898 61.300 -0.057 0.000 1.421 199 I CB -0.075 37.816 38.000 -0.182 0.000 1.079 199 I HN 0.466 nan 8.210 nan 0.000 0.431 200 T N 0.286 114.851 114.554 0.018 0.000 2.788 200 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 200 T C 1.490 176.209 174.700 0.033 0.000 1.044 200 T CA 1.664 63.792 62.100 0.046 0.000 1.139 200 T CB -0.310 68.596 68.868 0.064 0.000 0.867 200 T HN 0.381 nan 8.240 nan 0.000 0.454 201 D N 0.640 121.050 120.400 0.016 0.000 2.178 201 D HA -0.024 4.616 4.640 -0.000 0.000 0.202 201 D C 2.187 178.487 176.300 -0.000 0.000 0.974 201 D CA 0.461 54.464 54.000 0.006 0.000 0.841 201 D CB -0.375 40.422 40.800 -0.004 0.000 0.953 201 D HN 0.225 nan 8.370 nan 0.000 0.478 202 V N 1.591 121.498 119.914 -0.012 0.000 2.295 202 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 202 V C 2.037 178.206 176.094 0.125 0.000 1.049 202 V CA 1.418 63.705 62.300 -0.022 0.000 1.024 202 V CB -0.390 31.359 31.823 -0.123 0.000 0.648 202 V HN 0.155 nan 8.190 nan 0.000 0.447 203 N N -0.011 118.770 118.700 0.136 0.000 2.244 203 N HA -0.143 4.596 4.740 -0.000 0.000 0.183 203 N C 1.953 177.556 175.510 0.155 0.000 1.016 203 N CA 1.164 54.332 53.050 0.196 0.000 0.866 203 N CB -0.427 38.138 38.487 0.130 0.000 0.980 203 N HN 0.429 nan 8.380 nan 0.000 0.430 204 R N 0.778 121.329 120.500 0.085 0.000 2.092 204 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 204 R C 1.957 178.284 176.300 0.044 0.000 1.119 204 R CA 1.185 57.316 56.100 0.051 0.000 0.970 204 R CB -0.115 30.199 30.300 0.023 0.000 0.864 204 R HN 0.158 nan 8.270 nan 0.000 0.440 205 A N 0.011 122.846 122.820 0.024 0.000 1.908 205 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 205 A C 1.862 179.414 177.584 -0.053 0.000 1.181 205 A CA 1.270 53.277 52.037 -0.052 0.000 0.627 205 A CB -0.797 18.126 19.000 -0.127 0.000 0.818 205 A HN 0.474 nan 8.150 nan 0.000 0.445 206 Y N -0.994 119.298 120.300 -0.013 0.000 2.293 206 Y HA -0.110 4.439 4.550 -0.000 0.000 0.291 206 Y C 2.216 178.111 175.900 -0.008 0.000 1.137 206 Y CA 1.315 59.414 58.100 -0.002 0.000 1.202 206 Y CB -0.261 38.215 38.460 0.027 0.000 0.990 206 Y HN 0.371 nan 8.280 nan 0.000 0.537 207 L N 0.383 121.692 121.223 0.143 0.000 2.056 207 L HA -0.160 4.179 4.340 -0.000 0.000 0.207 207 L C 1.937 178.828 176.870 0.036 0.000 1.078 207 L CA 1.797 56.679 54.840 0.070 0.000 0.749 207 L CB -0.519 41.563 42.059 0.038 0.000 0.901 207 L HN 0.138 nan 8.230 nan 0.000 0.433 208 E N -0.463 119.749 120.200 0.021 0.000 2.209 208 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 208 E C 1.825 178.423 176.600 -0.005 0.000 0.993 208 E CA 1.043 57.443 56.400 -0.000 0.000 0.819 208 E CB -0.064 29.628 29.700 -0.014 0.000 0.745 208 E HN 0.477 nan 8.360 nan 0.000 0.477 209 R N -0.553 119.945 120.500 -0.003 0.000 2.334 209 R HA 0.100 4.440 4.340 -0.000 0.000 0.220 209 R C 0.885 177.195 176.300 0.017 0.000 0.917 209 R CA 0.430 56.526 56.100 -0.006 0.000 1.073 209 R CB 0.549 30.831 30.300 -0.029 0.000 1.056 209 R HN 0.181 nan 8.270 nan 0.000 0.506 210 G N 1.336 110.153 108.800 0.028 0.000 2.198 210 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 210 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 210 G C 0.333 175.260 174.900 0.045 0.000 1.025 210 G CA 0.283 45.400 45.100 0.029 0.000 0.769 210 G HN 0.463 nan 8.290 nan 0.000 0.507 211 Q N -1.387 118.466 119.800 0.089 0.000 2.135 211 Q HA 0.431 4.771 4.340 -0.000 0.000 0.231 211 Q C 0.234 176.302 176.000 0.115 0.000 0.817 211 Q CA -0.427 55.447 55.803 0.119 0.000 1.073 211 Q CB 1.032 29.883 28.738 0.188 0.000 1.176 211 Q HN 0.468 nan 8.270 nan 0.000 0.478 212 L N 0.782 122.046 121.223 0.070 0.000 2.272 212 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 212 L C -0.551 176.285 176.870 -0.058 0.000 1.032 212 L CA -0.118 54.715 54.840 -0.011 0.000 0.810 212 L CB 1.831 43.906 42.059 0.027 0.000 1.205 212 L HN -0.118 nan 8.230 nan 0.000 0.422 213 S N 4.649 120.276 115.700 -0.122 0.000 2.442 213 S HA 0.700 5.170 4.470 -0.000 0.000 0.297 213 S C -0.838 173.656 174.600 -0.177 0.000 1.131 213 S CA -0.576 57.546 58.200 -0.131 0.000 1.092 213 S CB 0.891 63.998 63.200 -0.156 0.000 0.998 213 S HN 0.491 nan 8.310 nan 0.000 0.478 214 V N 6.121 125.970 119.914 -0.108 0.000 2.326 214 V HA 0.465 4.585 4.120 -0.000 0.000 0.281 214 V C -0.270 175.795 176.094 -0.048 0.000 1.015 214 V CA -0.695 61.554 62.300 -0.086 0.000 0.823 214 V CB 1.288 33.126 31.823 0.025 0.000 1.009 214 V HN 0.837 nan 8.190 nan 0.000 0.436 215 E N 4.033 124.147 120.200 -0.142 0.000 2.204 215 E HA 0.470 4.820 4.350 -0.000 0.000 0.276 215 E C -0.587 176.066 176.600 0.088 0.000 0.974 215 E CA -0.836 55.540 56.400 -0.039 0.000 0.815 215 E CB 2.646 32.319 29.700 -0.044 0.000 1.119 215 E HN 0.343 nan 8.360 nan 0.000 0.393 216 I N 2.294 122.912 120.570 0.081 0.000 2.529 216 I HA 0.092 4.262 4.170 -0.000 0.000 0.284 216 I C 0.570 176.823 176.117 0.227 0.000 1.082 216 I CA 0.064 61.443 61.300 0.131 0.000 1.406 216 I CB 0.202 38.221 38.000 0.030 0.000 1.405 216 I HN 0.459 nan 8.210 nan 0.000 0.548 217 M N 5.975 125.757 119.600 0.304 0.000 2.055 217 M HA 0.455 4.935 4.480 -0.000 0.000 0.346 217 M C 0.359 176.928 176.300 0.448 0.000 1.074 217 M CA -0.402 55.074 55.300 0.294 0.000 1.009 217 M CB 0.729 33.460 32.600 0.219 0.000 1.423 217 M HN 0.695 nan 8.290 nan 0.000 0.410 218 G N 3.508 112.576 108.800 0.446 0.000 2.667 218 G HA2 0.101 4.061 3.960 -0.000 0.000 0.250 218 G HA3 0.101 4.061 3.960 -0.000 0.000 0.250 218 G C 0.694 175.767 174.900 0.288 0.000 1.212 218 G CA -0.607 44.684 45.100 0.319 0.000 0.874 218 G HN 0.972 nan 8.290 nan 0.000 0.561 219 R N -0.427 120.131 120.500 0.097 0.000 2.193 219 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 219 R C 2.120 178.486 176.300 0.111 0.000 1.110 219 R CA 1.305 57.416 56.100 0.018 0.000 0.988 219 R CB -0.613 29.657 30.300 -0.051 0.000 0.871 219 R HN 0.498 nan 8.270 nan 0.000 0.458 220 G N 0.540 109.399 108.800 0.099 0.000 2.448 220 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 220 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 220 G C 0.015 174.932 174.900 0.028 0.000 1.127 220 G CA 0.350 45.460 45.100 0.017 0.000 0.766 220 G HN 0.276 nan 8.290 nan 0.000 0.552 221 Y N -0.118 120.338 120.300 0.261 0.000 2.374 221 Y HA 0.570 5.120 4.550 -0.000 0.000 0.322 221 Y C 0.542 176.647 175.900 0.341 0.000 1.275 221 Y CA -0.737 57.522 58.100 0.265 0.000 1.307 221 Y CB 1.408 40.008 38.460 0.234 0.000 1.282 221 Y HN 0.104 nan 8.280 nan 0.000 0.509 222 A N 1.560 124.622 122.820 0.404 0.000 2.276 222 A HA 0.480 4.800 4.320 -0.000 0.000 0.316 222 A C -1.918 175.669 177.584 0.005 0.000 1.229 222 A CA -0.436 51.726 52.037 0.208 0.000 0.851 222 A CB 0.074 19.138 19.000 0.108 0.000 1.165 222 A HN 0.767 nan 8.150 nan 0.000 0.513 223 W N 5.079 126.091 121.300 -0.480 0.000 2.453 223 W HA 0.609 5.269 4.660 -0.000 0.000 0.310 223 W C -1.907 174.260 176.519 -0.588 0.000 1.000 223 W CA -0.871 55.983 57.345 -0.820 0.000 1.367 223 W CB 0.668 29.277 29.460 -1.418 0.000 1.269 223 W HN 0.560 nan 8.180 nan 0.000 0.418 224 L N 5.117 125.824 121.223 -0.860 0.000 2.322 224 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 224 L C -0.334 176.014 176.870 -0.871 0.000 1.012 224 L CA -1.030 53.333 54.840 -0.794 0.000 0.815 224 L CB 1.842 43.572 42.059 -0.547 0.000 1.295 224 L HN 0.403 nan 8.230 nan 0.000 0.438 225 D N -1.464 118.538 120.400 -0.662 0.000 2.780 225 D HA 0.247 4.886 4.640 -0.000 0.000 0.242 225 D C 0.001 176.143 176.300 -0.264 0.000 1.135 225 D CA -0.569 53.157 54.000 -0.457 0.000 0.859 225 D CB 1.944 42.471 40.800 -0.455 0.000 1.530 225 D HN 0.516 nan 8.370 nan 0.000 0.493 226 T N 0.259 114.704 114.554 -0.182 0.000 3.332 226 T HA 0.347 4.697 4.350 -0.000 0.000 0.246 226 T C 1.452 176.092 174.700 -0.100 0.000 0.943 226 T CA -0.174 61.847 62.100 -0.132 0.000 0.922 226 T CB -0.056 68.751 68.868 -0.102 0.000 1.086 226 T HN 0.482 nan 8.240 nan 0.000 0.590 227 G N 1.753 110.485 108.800 -0.114 0.000 2.421 227 G HA2 0.147 4.107 3.960 -0.000 0.000 0.217 227 G HA3 0.147 4.107 3.960 -0.000 0.000 0.217 227 G C 0.792 175.603 174.900 -0.148 0.000 1.143 227 G CA 0.733 45.768 45.100 -0.109 0.000 0.784 227 G HN 0.742 nan 8.290 nan 0.000 0.541 228 T N -4.112 110.352 114.554 -0.150 0.000 2.930 228 T HA 0.426 4.776 4.350 -0.000 0.000 0.290 228 T C 0.998 175.617 174.700 -0.135 0.000 1.052 228 T CA -0.670 61.309 62.100 -0.202 0.000 1.017 228 T CB 1.572 70.353 68.868 -0.146 0.000 1.137 228 T HN 0.096 nan 8.240 nan 0.000 0.511 229 H N 0.877 119.925 119.070 -0.036 0.000 2.319 229 H HA -0.095 4.461 4.556 -0.000 0.000 0.297 229 H C 1.551 176.859 175.328 -0.033 0.000 1.097 229 H CA 2.150 58.181 56.048 -0.027 0.000 1.285 229 H CB -0.267 29.485 29.762 -0.017 0.000 1.368 229 H HN 0.668 nan 8.280 nan 0.000 0.495 230 D N 0.316 120.769 120.400 0.089 0.000 2.084 230 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 230 D C 2.374 178.665 176.300 -0.015 0.000 0.985 230 D CA 1.720 55.737 54.000 0.028 0.000 0.826 230 D CB -0.340 40.466 40.800 0.010 0.000 0.978 230 D HN 0.413 nan 8.370 nan 0.000 0.456 231 S N 0.780 116.452 115.700 -0.047 0.000 2.399 231 S HA -0.142 4.327 4.470 -0.000 0.000 0.231 231 S C 2.016 176.562 174.600 -0.091 0.000 1.022 231 S CA 0.511 58.657 58.200 -0.091 0.000 0.983 231 S CB -0.482 62.639 63.200 -0.131 0.000 0.803 231 S HN 0.183 nan 8.310 nan 0.000 0.480 232 L N 0.883 122.073 121.223 -0.056 0.000 2.093 232 L HA 0.218 4.558 4.340 -0.000 0.000 0.208 232 L C 2.133 178.987 176.870 -0.026 0.000 1.085 232 L CA 1.310 56.123 54.840 -0.046 0.000 0.755 232 L CB -0.815 41.242 42.059 -0.005 0.000 0.904 232 L HN 0.379 nan 8.230 nan 0.000 0.435 233 L N -0.479 120.741 121.223 -0.005 0.000 2.072 233 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 233 L C 2.361 179.225 176.870 -0.009 0.000 1.079 233 L CA 1.668 56.510 54.840 0.004 0.000 0.752 233 L CB -0.607 41.460 42.059 0.013 0.000 0.906 233 L HN 0.347 nan 8.230 nan 0.000 0.436 234 E N -0.440 119.743 120.200 -0.027 0.000 2.110 234 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 234 E C 2.170 178.749 176.600 -0.034 0.000 0.988 234 E CA 1.080 57.462 56.400 -0.031 0.000 0.804 234 E CB -0.259 29.407 29.700 -0.057 0.000 0.745 234 E HN 0.664 nan 8.360 nan 0.000 0.458 235 A N 0.885 123.655 122.820 -0.083 0.000 1.902 235 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 235 A C 2.389 179.957 177.584 -0.027 0.000 1.181 235 A CA 1.714 53.688 52.037 -0.106 0.000 0.623 235 A CB -1.072 17.818 19.000 -0.183 0.000 0.818 235 A HN 0.383 nan 8.150 nan 0.000 0.443 236 G N -0.996 107.795 108.800 -0.015 0.000 2.418 236 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 236 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 236 G C 1.615 176.491 174.900 -0.040 0.000 1.158 236 G CA 1.317 46.438 45.100 0.034 0.000 0.771 236 G HN 0.556 nan 8.290 nan 0.000 0.545 237 Q N -0.408 119.372 119.800 -0.033 0.000 2.172 237 Q HA 0.034 4.374 4.340 -0.000 0.000 0.200 237 Q C 1.970 177.914 176.000 -0.093 0.000 0.964 237 Q CA 0.896 56.647 55.803 -0.086 0.000 0.855 237 Q CB -0.483 28.234 28.738 -0.036 0.000 0.918 237 Q HN 0.449 nan 8.270 nan 0.000 0.444 238 F N -0.263 119.584 119.950 -0.171 0.000 2.113 238 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 238 F C 1.563 177.229 175.800 -0.222 0.000 1.103 238 F CA 1.069 58.968 58.000 -0.169 0.000 1.248 238 F CB -0.100 38.814 39.000 -0.143 0.000 0.999 238 F HN 0.078 nan 8.300 nan 0.000 0.475 239 I N 0.874 121.402 120.570 -0.070 0.000 2.226 239 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 239 I C 2.730 178.618 176.117 -0.381 0.000 1.100 239 I CA 1.483 62.675 61.300 -0.179 0.000 1.374 239 I CB -2.178 35.840 38.000 0.031 0.000 1.057 239 I HN 0.253 nan 8.210 nan 0.000 0.413 240 A N 0.213 122.634 122.820 -0.664 0.000 1.933 240 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 240 A C 2.439 179.731 177.584 -0.486 0.000 1.175 240 A CA 2.252 53.677 52.037 -1.021 0.000 0.628 240 A CB -1.029 17.110 19.000 -1.435 0.000 0.814 240 A HN 0.392 nan 8.150 nan 0.000 0.444 241 T N 0.464 114.781 114.554 -0.395 0.000 2.746 241 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 241 T C 1.801 176.324 174.700 -0.295 0.000 1.039 241 T CA 1.508 63.428 62.100 -0.299 0.000 1.142 241 T CB -0.374 68.321 68.868 -0.288 0.000 0.866 241 T HN 0.382 nan 8.240 nan 0.000 0.444 242 L N 0.514 121.505 121.223 -0.387 0.000 2.017 242 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 242 L C 2.731 179.483 176.870 -0.196 0.000 1.073 242 L CA 1.468 56.114 54.840 -0.323 0.000 0.745 242 L CB -0.510 41.273 42.059 -0.459 0.000 0.894 242 L HN 0.327 nan 8.230 nan 0.000 0.432 243 E N -0.095 119.991 120.200 -0.190 0.000 2.106 243 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 243 E C 1.754 178.314 176.600 -0.067 0.000 0.984 243 E CA 0.802 57.144 56.400 -0.098 0.000 0.806 243 E CB -0.045 29.637 29.700 -0.029 0.000 0.750 243 E HN 0.474 nan 8.360 nan 0.000 0.458 244 N N 0.750 119.396 118.700 -0.090 0.000 2.457 244 N HA -0.093 4.647 4.740 -0.000 0.000 0.180 244 N C 1.735 177.218 175.510 -0.046 0.000 1.050 244 N CA 0.562 53.582 53.050 -0.049 0.000 0.906 244 N CB 0.090 38.545 38.487 -0.053 0.000 0.968 244 N HN 0.013 nan 8.380 nan 0.000 0.445 245 R N 1.439 121.898 120.500 -0.068 0.000 2.080 245 R HA 0.118 4.458 4.340 -0.000 0.000 0.222 245 R C 1.786 178.071 176.300 -0.024 0.000 1.107 245 R CA 1.323 57.393 56.100 -0.049 0.000 0.980 245 R CB -0.183 30.075 30.300 -0.069 0.000 0.879 245 R HN 0.205 nan 8.270 nan 0.000 0.439 246 Q N -1.065 118.722 119.800 -0.022 0.000 2.302 246 Q HA 0.206 4.546 4.340 -0.000 0.000 0.202 246 Q C 0.754 176.774 176.000 0.032 0.000 0.936 246 Q CA 0.689 56.498 55.803 0.010 0.000 0.886 246 Q CB 0.466 29.218 28.738 0.022 0.000 0.986 246 Q HN 0.569 nan 8.270 nan 0.000 0.487 247 G N 1.176 109.992 108.800 0.025 0.000 2.153 247 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.252 247 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.252 247 G C -0.079 174.890 174.900 0.115 0.000 0.994 247 G CA 0.302 45.437 45.100 0.058 0.000 0.698 247 G HN 0.194 nan 8.290 nan 0.000 0.521 248 L N -1.122 120.146 121.223 0.074 0.000 2.319 248 L HA 0.704 5.044 4.340 -0.000 0.000 0.267 248 L C 0.430 177.247 176.870 -0.089 0.000 1.011 248 L CA -1.122 53.793 54.840 0.124 0.000 0.818 248 L CB 1.840 43.988 42.059 0.149 0.000 1.316 248 L HN -0.029 nan 8.230 nan 0.000 0.432 249 K N 0.457 120.712 120.400 -0.241 0.000 2.208 249 K HA 0.623 4.943 4.320 -0.000 0.000 0.247 249 K C -1.227 175.347 176.600 -0.043 0.000 0.953 249 K CA -0.758 55.345 56.287 -0.307 0.000 0.837 249 K CB 2.554 34.597 32.500 -0.761 0.000 1.131 249 K HN 0.199 nan 8.250 nan 0.000 0.431 250 V N 1.902 121.834 119.914 0.030 0.000 2.481 250 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 250 V C 0.143 176.296 176.094 0.099 0.000 1.042 250 V CA -0.274 62.113 62.300 0.145 0.000 0.928 250 V CB 1.018 32.943 31.823 0.170 0.000 0.986 250 V HN 1.030 nan 8.190 nan 0.000 0.462 251 A N 3.160 126.050 122.820 0.117 0.000 2.610 251 A HA -0.204 4.115 4.320 -0.000 0.000 0.299 251 A C 0.418 177.981 177.584 -0.035 0.000 1.487 251 A CA 0.696 52.733 52.037 0.000 0.000 0.743 251 A CB -1.794 17.089 19.000 -0.194 0.000 1.070 251 A HN 1.630 nan 8.150 nan 0.000 0.439 252 C N 1.075 120.381 119.300 0.009 0.000 2.203 252 C HA 0.688 5.148 4.460 -0.000 0.000 0.325 252 C C -0.346 174.548 174.990 -0.161 0.000 1.156 252 C CA -1.572 57.461 59.018 0.025 0.000 1.597 252 C CB 0.096 27.863 27.740 0.046 0.000 2.148 252 C HN 0.492 nan 8.230 nan 0.000 0.472 253 P HA -0.113 nan 4.420 nan 0.000 0.218 253 P C 1.169 178.087 177.300 -0.637 0.000 1.148 253 P CA 1.574 64.295 63.100 -0.631 0.000 0.822 253 P CB 0.256 31.209 31.700 -1.245 0.000 0.784 254 E N -0.088 119.710 120.200 -0.670 0.000 2.051 254 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 254 E C 2.073 178.576 176.600 -0.161 0.000 0.991 254 E CA 1.306 57.460 56.400 -0.411 0.000 0.799 254 E CB -0.802 28.758 29.700 -0.235 0.000 0.748 254 E HN 0.441 nan 8.360 nan 0.000 0.449 255 E N 0.529 120.655 120.200 -0.123 0.000 2.110 255 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 255 E C 1.958 178.542 176.600 -0.027 0.000 0.988 255 E CA 1.096 57.478 56.400 -0.031 0.000 0.804 255 E CB -0.104 29.605 29.700 0.015 0.000 0.745 255 E HN 0.281 nan 8.360 nan 0.000 0.458 256 I N 0.707 121.221 120.570 -0.094 0.000 2.406 256 I HA -0.156 4.014 4.170 -0.000 0.000 0.249 256 I C 2.546 178.545 176.117 -0.198 0.000 1.122 256 I CA 0.730 61.944 61.300 -0.143 0.000 1.431 256 I CB -0.238 37.685 38.000 -0.128 0.000 1.087 256 I HN 0.205 nan 8.210 nan 0.000 0.424 257 A N 0.465 123.224 122.820 -0.101 0.000 1.877 257 A HA -0.304 4.016 4.320 -0.000 0.000 0.216 257 A C 2.298 179.871 177.584 -0.019 0.000 1.186 257 A CA 1.729 53.764 52.037 -0.003 0.000 0.620 257 A CB -1.089 18.024 19.000 0.189 0.000 0.822 257 A HN 0.526 nan 8.150 nan 0.000 0.443 258 Y N 0.773 121.012 120.300 -0.102 0.000 2.181 258 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 258 Y C 2.379 178.197 175.900 -0.137 0.000 1.146 258 Y CA 2.035 60.084 58.100 -0.086 0.000 1.164 258 Y CB -0.287 38.120 38.460 -0.088 0.000 0.982 258 Y HN 0.285 nan 8.280 nan 0.000 0.515 259 R N -0.251 120.104 120.500 -0.242 0.000 2.148 259 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 259 R C 1.830 177.902 176.300 -0.380 0.000 1.088 259 R CA 1.177 57.063 56.100 -0.357 0.000 0.985 259 R CB -0.170 29.986 30.300 -0.240 0.000 0.880 259 R HN 0.450 nan 8.270 nan 0.000 0.451 260 Q N 0.800 120.324 119.800 -0.461 0.000 2.444 260 Q HA 0.031 4.371 4.340 -0.000 0.000 0.206 260 Q C -0.026 175.707 176.000 -0.444 0.000 0.948 260 Q CA 0.297 55.737 55.803 -0.604 0.000 0.946 260 Q CB 0.514 28.481 28.738 -1.284 0.000 1.027 260 Q HN 0.210 nan 8.270 nan 0.000 0.513 261 K N -1.322 118.904 120.400 -0.290 0.000 3.281 261 K HA -0.165 4.154 4.320 -0.000 0.000 0.295 261 K C 0.116 176.800 176.600 0.140 0.000 1.233 261 K CA 0.838 57.069 56.287 -0.094 0.000 0.866 261 K CB -1.839 30.627 32.500 -0.056 0.000 1.265 261 K HN 0.328 nan 8.250 nan 0.000 0.482 262 W N 1.103 122.420 121.300 0.028 0.000 2.770 262 W HA 0.252 4.912 4.660 -0.000 0.000 0.256 262 W C 1.442 178.014 176.519 0.088 0.000 1.291 262 W CA 0.350 57.731 57.345 0.060 0.000 1.396 262 W CB -0.198 29.308 29.460 0.076 0.000 1.114 262 W HN 0.303 nan 8.180 nan 0.000 0.637 263 I N -1.470 119.279 120.570 0.298 0.000 2.969 263 I HA 0.482 4.652 4.170 -0.000 0.000 0.307 263 I C -0.389 175.869 176.117 0.235 0.000 1.149 263 I CA -1.175 60.273 61.300 0.246 0.000 1.008 263 I CB 2.058 40.213 38.000 0.259 0.000 1.232 263 I HN -0.291 nan 8.210 nan 0.000 0.435 264 D N 3.387 123.908 120.400 0.203 0.000 2.564 264 D HA 0.561 5.201 4.640 -0.000 0.000 0.273 264 D C 1.064 177.511 176.300 0.244 0.000 1.192 264 D CA -0.234 53.897 54.000 0.218 0.000 1.080 264 D CB 0.898 41.780 40.800 0.135 0.000 1.160 264 D HN 0.677 nan 8.370 nan 0.000 0.607 265 A N -0.239 122.719 122.820 0.230 0.000 1.902 265 A HA 0.057 4.376 4.320 -0.000 0.000 0.217 265 A C 2.161 179.748 177.584 0.006 0.000 1.181 265 A CA 2.567 54.655 52.037 0.086 0.000 0.623 265 A CB -1.462 17.596 19.000 0.098 0.000 0.818 265 A HN 0.667 nan 8.150 nan 0.000 0.443 266 A N -1.039 121.806 122.820 0.041 0.000 1.933 266 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 266 A C 2.149 179.751 177.584 0.031 0.000 1.175 266 A CA 2.126 54.179 52.037 0.026 0.000 0.628 266 A CB -0.488 18.534 19.000 0.037 0.000 0.814 266 A HN 0.548 nan 8.150 nan 0.000 0.444 267 Q N -0.898 118.937 119.800 0.058 0.000 2.119 267 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 267 Q C 1.836 177.869 176.000 0.056 0.000 0.972 267 Q CA 1.455 57.303 55.803 0.075 0.000 0.847 267 Q CB -0.384 28.425 28.738 0.117 0.000 0.903 267 Q HN 0.505 nan 8.270 nan 0.000 0.433 268 L N 0.625 121.848 121.223 0.001 0.000 2.056 268 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 268 L C 2.070 178.896 176.870 -0.074 0.000 1.078 268 L CA 2.263 57.055 54.840 -0.080 0.000 0.749 268 L CB -0.879 40.993 42.059 -0.311 0.000 0.901 268 L HN 0.379 nan 8.230 nan 0.000 0.433 269 E N -0.272 119.881 120.200 -0.077 0.000 2.070 269 E HA -0.323 4.026 4.350 -0.000 0.000 0.197 269 E C 2.289 178.883 176.600 -0.009 0.000 1.004 269 E CA 1.927 58.294 56.400 -0.055 0.000 0.805 269 E CB -0.221 29.453 29.700 -0.043 0.000 0.744 269 E HN 0.483 nan 8.360 nan 0.000 0.451 270 K N 0.065 120.474 120.400 0.015 0.000 2.211 270 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 270 K C 2.019 178.657 176.600 0.063 0.000 1.050 270 K CA 0.868 57.178 56.287 0.038 0.000 0.945 270 K CB -0.019 32.508 32.500 0.045 0.000 0.732 270 K HN 0.217 nan 8.250 nan 0.000 0.451 271 L N 0.252 121.523 121.223 0.080 0.000 2.217 271 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 271 L C 2.477 179.417 176.870 0.117 0.000 1.107 271 L CA 0.821 55.740 54.840 0.133 0.000 0.783 271 L CB -0.334 41.836 42.059 0.184 0.000 0.919 271 L HN 0.242 nan 8.230 nan 0.000 0.442 272 A N 0.093 122.951 122.820 0.062 0.000 1.929 272 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 272 A C 2.573 180.192 177.584 0.059 0.000 1.176 272 A CA 1.266 53.334 52.037 0.052 0.000 0.628 272 A CB -0.536 18.461 19.000 -0.006 0.000 0.816 272 A HN 0.339 nan 8.150 nan 0.000 0.444 273 A N 0.969 123.816 122.820 0.045 0.000 1.859 273 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 273 A C 0.411 178.025 177.584 0.050 0.000 1.209 273 A CA 2.154 54.215 52.037 0.039 0.000 0.639 273 A CB -1.973 17.046 19.000 0.032 0.000 0.835 273 A HN 0.486 nan 8.150 nan 0.000 0.450 274 P HA -0.105 nan 4.420 nan 0.000 0.221 274 P C 0.981 178.323 177.300 0.070 0.000 1.145 274 P CA 1.024 64.160 63.100 0.060 0.000 0.795 274 P CB -0.143 31.598 31.700 0.068 0.000 0.775 275 L N -1.566 119.714 121.223 0.095 0.000 2.667 275 L HA 0.270 4.610 4.340 -0.000 0.000 0.232 275 L C 2.313 179.243 176.870 0.100 0.000 1.138 275 L CA 0.059 54.970 54.840 0.117 0.000 0.921 275 L CB -0.468 41.710 42.059 0.198 0.000 1.180 275 L HN -0.131 nan 8.230 nan 0.000 0.487 276 A N 0.132 122.994 122.820 0.069 0.000 2.019 276 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 276 A C 2.151 179.762 177.584 0.046 0.000 1.164 276 A CA 1.233 53.301 52.037 0.052 0.000 0.644 276 A CB -0.138 18.882 19.000 0.034 0.000 0.805 276 A HN 0.157 nan 8.150 nan 0.000 0.449 277 K N 0.394 120.820 120.400 0.043 0.000 2.362 277 K HA -0.070 4.250 4.320 -0.000 0.000 0.200 277 K C 0.264 176.887 176.600 0.038 0.000 1.046 277 K CA 0.986 57.293 56.287 0.034 0.000 0.952 277 K CB -0.542 31.974 32.500 0.026 0.000 0.753 277 K HN 0.903 nan 8.250 nan 0.000 0.466 278 N N -2.695 116.038 118.700 0.055 0.000 2.453 278 N HA 0.270 5.009 4.740 -0.000 0.000 0.290 278 N C 1.115 176.678 175.510 0.087 0.000 1.250 278 N CA -0.302 52.784 53.050 0.059 0.000 0.815 278 N CB 0.651 39.172 38.487 0.056 0.000 1.381 278 N HN -0.180 nan 8.380 nan 0.000 0.510 279 G N -0.648 108.201 108.800 0.083 0.000 2.469 279 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.220 279 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.220 279 G C 0.909 175.898 174.900 0.148 0.000 1.136 279 G CA 0.881 46.037 45.100 0.094 0.000 0.759 279 G HN 0.654 nan 8.290 nan 0.000 0.562 280 Y N 1.585 121.909 120.300 0.041 0.000 2.200 280 Y HA 0.034 4.584 4.550 -0.000 0.000 0.290 280 Y C 2.829 178.800 175.900 0.119 0.000 1.137 280 Y CA 1.614 59.757 58.100 0.072 0.000 1.163 280 Y CB -0.351 38.133 38.460 0.040 0.000 0.988 280 Y HN 0.141 nan 8.280 nan 0.000 0.518 281 G N -0.654 108.291 108.800 0.242 0.000 2.418 281 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 281 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 281 G C 1.431 176.364 174.900 0.056 0.000 1.158 281 G CA 0.862 46.044 45.100 0.138 0.000 0.771 281 G HN 0.438 nan 8.290 nan 0.000 0.545 282 Q N -1.001 118.840 119.800 0.068 0.000 2.112 282 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 282 Q C 2.186 178.200 176.000 0.023 0.000 0.987 282 Q CA 1.681 57.507 55.803 0.038 0.000 0.858 282 Q CB -0.337 28.432 28.738 0.051 0.000 0.905 282 Q HN 0.670 nan 8.270 nan 0.000 0.420 283 Y N 0.848 121.093 120.300 -0.092 0.000 2.145 283 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 283 Y C 1.721 177.519 175.900 -0.171 0.000 1.145 283 Y CA 1.437 59.454 58.100 -0.138 0.000 1.148 283 Y CB -0.194 38.150 38.460 -0.195 0.000 0.981 283 Y HN 0.026 nan 8.280 nan 0.000 0.507 284 L N 0.157 121.256 121.223 -0.208 0.000 2.042 284 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 284 L C 2.481 179.183 176.870 -0.280 0.000 1.076 284 L CA 1.834 56.499 54.840 -0.292 0.000 0.749 284 L CB -0.625 41.344 42.059 -0.152 0.000 0.893 284 L HN 0.219 nan 8.230 nan 0.000 0.432 285 K N -0.043 120.251 120.400 -0.177 0.000 2.026 285 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 285 K C 2.234 178.719 176.600 -0.192 0.000 1.048 285 K CA 1.427 57.620 56.287 -0.157 0.000 0.929 285 K CB -0.173 32.274 32.500 -0.088 0.000 0.713 285 K HN 0.159 nan 8.250 nan 0.000 0.439 286 R N 1.372 121.751 120.500 -0.202 0.000 2.120 286 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 286 R C 2.027 178.183 176.300 -0.239 0.000 1.123 286 R CA 0.968 56.957 56.100 -0.186 0.000 0.975 286 R CB -0.221 29.986 30.300 -0.154 0.000 0.866 286 R HN 0.140 nan 8.270 nan 0.000 0.446 287 L N 0.627 121.629 121.223 -0.369 0.000 2.261 287 L HA -0.180 4.159 4.340 -0.000 0.000 0.216 287 L C 2.059 178.791 176.870 -0.229 0.000 1.114 287 L CA 0.959 55.600 54.840 -0.332 0.000 0.777 287 L CB -0.358 41.445 42.059 -0.426 0.000 0.910 287 L HN 0.330 nan 8.230 nan 0.000 0.440 288 L N -0.502 120.574 121.223 -0.245 0.000 2.376 288 L HA -0.088 4.251 4.340 -0.000 0.000 0.219 288 L C 2.011 178.827 176.870 -0.089 0.000 1.133 288 L CA 1.378 56.106 54.840 -0.186 0.000 0.816 288 L CB -0.426 41.520 42.059 -0.187 0.000 0.933 288 L HN 0.411 nan 8.230 nan 0.000 0.449 289 T N -5.039 109.458 114.554 -0.094 0.000 3.145 289 T HA 0.185 4.535 4.350 -0.000 0.000 0.281 289 T C 0.214 174.876 174.700 -0.063 0.000 1.003 289 T CA -0.418 61.644 62.100 -0.063 0.000 0.901 289 T CB 0.376 69.209 68.868 -0.059 0.000 1.112 289 T HN 0.147 nan 8.240 nan 0.000 0.535 290 E N 1.126 121.277 120.200 -0.081 0.000 2.248 290 E HA 0.443 4.792 4.350 -0.000 0.000 0.267 290 E C -1.203 175.329 176.600 -0.113 0.000 0.877 290 E CA -0.594 55.754 56.400 -0.087 0.000 0.759 290 E CB 1.883 31.528 29.700 -0.093 0.000 1.182 290 E HN 0.137 nan 8.360 nan 0.000 0.418 291 T N 2.445 116.908 114.554 -0.151 0.000 2.771 291 T HA 0.309 4.658 4.350 -0.000 0.000 0.291 291 T C -0.513 173.941 174.700 -0.409 0.000 0.954 291 T CA -0.436 61.498 62.100 -0.277 0.000 1.045 291 T CB 0.921 69.590 68.868 -0.332 0.000 0.917 291 T HN 0.169 nan 8.240 nan 0.000 0.484 292 V N 4.806 124.490 119.914 -0.384 0.000 2.378 292 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 292 V C -0.615 175.272 176.094 -0.344 0.000 1.016 292 V CA -1.011 61.112 62.300 -0.296 0.000 0.840 292 V CB 0.427 32.178 31.823 -0.120 0.000 0.994 292 V HN 0.805 nan 8.190 nan 0.000 0.431 293 Y N 0.000 120.302 120.300 0.004 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 293 Y CB 0.000 38.463 38.460 0.006 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758