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 5gst_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.355 177.300 0.091 0.000 1.155 1 P CA 0.000 63.142 63.100 0.069 0.000 0.800 1 P CB 0.000 31.733 31.700 0.055 0.000 0.726 2 M N 0.355 120.032 119.600 0.128 0.000 2.247 2 M HA 0.488 4.912 4.480 -0.092 0.000 0.326 2 M C 0.095 176.490 176.300 0.157 0.000 1.134 2 M CA -0.226 55.157 55.300 0.139 0.000 1.136 2 M CB 0.509 33.199 32.600 0.149 0.000 1.454 2 M HN 0.177 nan 8.290 nan 0.000 0.467 3 I N 2.112 122.773 120.570 0.152 0.000 2.466 3 I HA 0.352 4.466 4.170 -0.092 0.000 0.289 3 I C -1.326 174.866 176.117 0.126 0.000 1.026 3 I CA -0.792 60.605 61.300 0.161 0.000 1.078 3 I CB 1.939 40.057 38.000 0.197 0.000 1.249 3 I HN 0.430 nan 8.210 nan 0.000 0.429 4 L N 6.214 127.474 121.223 0.062 0.000 2.287 4 L HA 0.807 5.092 4.340 -0.092 0.000 0.287 4 L C 0.054 176.775 176.870 -0.249 0.000 1.022 4 L CA 0.130 54.921 54.840 -0.081 0.000 0.814 4 L CB 1.328 43.381 42.059 -0.010 0.000 1.217 4 L HN 0.624 nan 8.230 nan 0.000 0.420 5 G N 3.613 111.995 108.800 -0.696 0.000 2.379 5 G HA2 0.555 4.460 3.960 -0.092 0.000 0.327 5 G HA3 0.555 4.460 3.960 -0.092 0.000 0.327 5 G C -1.920 172.736 174.900 -0.407 0.000 1.145 5 G CA -0.208 44.406 45.100 -0.809 0.000 0.905 5 G HN 0.625 nan 8.290 nan 0.000 0.466 6 Y N 0.291 120.400 120.300 -0.317 0.000 2.814 6 Y HA 0.427 4.922 4.550 -0.091 0.000 0.348 6 Y C -1.251 174.548 175.900 -0.168 0.000 1.245 6 Y CA -1.868 56.028 58.100 -0.340 0.000 1.086 6 Y CB 0.687 39.026 38.460 -0.201 0.000 1.373 6 Y HN 0.671 nan 8.280 nan 0.000 0.451 7 W N 3.126 123.793 121.300 -1.056 0.000 2.137 7 W HA 0.194 4.800 4.660 -0.091 0.000 0.344 7 W C 0.918 177.341 176.519 -0.161 0.000 1.286 7 W CA 0.265 57.280 57.345 -0.551 0.000 1.240 7 W CB 0.402 29.502 29.460 -0.599 0.000 1.141 7 W HN 0.611 nan 8.180 nan 0.000 0.579 8 N N 1.001 119.846 118.700 0.241 0.000 2.878 8 N HA 0.194 4.879 4.740 -0.092 0.000 0.282 8 N C -0.762 174.824 175.510 0.127 0.000 1.284 8 N CA -0.430 52.712 53.050 0.154 0.000 1.053 8 N CB -0.160 38.398 38.487 0.117 0.000 1.382 8 N HN 0.248 nan 8.380 nan 0.000 0.529 9 V N -3.372 116.652 119.914 0.183 0.000 3.102 9 V HA 0.416 4.480 4.120 -0.092 0.000 0.312 9 V C 1.155 177.367 176.094 0.196 0.000 1.135 9 V CA -1.195 61.182 62.300 0.129 0.000 1.022 9 V CB 1.984 33.874 31.823 0.111 0.000 1.056 9 V HN 0.204 nan 8.190 nan 0.000 0.436 10 R N 1.530 122.051 120.500 0.035 0.000 2.064 10 R HA 0.199 4.484 4.340 -0.092 0.000 0.228 10 R C 1.464 177.817 176.300 0.088 0.000 1.144 10 R CA 2.020 58.102 56.100 -0.030 0.000 0.932 10 R CB -1.021 29.125 30.300 -0.258 0.000 0.833 10 R HN 1.796 nan 8.270 nan 0.000 0.429 11 G N 0.853 109.723 108.800 0.118 0.000 2.632 11 G HA2 -0.361 3.543 3.960 -0.092 0.000 0.322 11 G HA3 -0.361 3.543 3.960 -0.092 0.000 0.322 11 G C 0.496 175.465 174.900 0.115 0.000 1.326 11 G CA 0.754 46.011 45.100 0.262 0.000 0.986 11 G HN 0.551 nan 8.290 nan 0.000 0.541 12 L N -1.235 120.024 121.223 0.059 0.000 2.592 12 L HA 0.463 4.747 4.340 -0.092 0.000 0.227 12 L C 1.902 178.655 176.870 -0.195 0.000 1.127 12 L CA 1.996 56.809 54.840 -0.046 0.000 0.884 12 L CB -0.849 41.231 42.059 0.035 0.000 1.065 12 L HN 0.395 nan 8.230 nan 0.000 0.457 13 T N -1.563 112.756 114.554 -0.392 0.000 3.086 13 T HA 0.035 4.329 4.350 -0.092 0.000 0.250 13 T C 1.353 176.017 174.700 -0.060 0.000 1.074 13 T CA 0.566 62.452 62.100 -0.356 0.000 0.988 13 T CB -0.424 67.993 68.868 -0.752 0.000 0.988 13 T HN 0.435 nan 8.240 nan 0.000 0.530 14 H N 2.774 121.806 119.070 -0.064 0.000 2.319 14 H HA -0.044 4.460 4.556 -0.087 0.000 0.299 14 H C -0.862 174.547 175.328 0.134 0.000 1.092 14 H CA 1.428 57.515 56.048 0.065 0.000 1.302 14 H CB -0.954 28.862 29.762 0.090 0.000 1.373 14 H HN 0.231 nan 8.280 nan 0.000 0.497 15 P HA -0.134 nan 4.420 nan 0.000 0.217 15 P C 1.466 178.783 177.300 0.027 0.000 1.148 15 P CA 1.521 64.700 63.100 0.132 0.000 0.828 15 P CB -0.034 31.745 31.700 0.131 0.000 0.783 16 I N -1.230 119.311 120.570 -0.049 0.000 2.333 16 I HA -0.139 3.976 4.170 -0.092 0.000 0.246 16 I C 2.575 178.567 176.117 -0.207 0.000 1.106 16 I CA 1.039 62.256 61.300 -0.138 0.000 1.411 16 I CB -0.321 37.595 38.000 -0.140 0.000 1.082 16 I HN -0.170 nan 8.210 nan 0.000 0.420 17 R N 0.743 121.157 120.500 -0.143 0.000 2.081 17 R HA -0.130 4.155 4.340 -0.092 0.000 0.235 17 R C 2.309 178.448 176.300 -0.268 0.000 1.131 17 R CA 1.300 57.293 56.100 -0.180 0.000 0.960 17 R CB -0.468 29.881 30.300 0.082 0.000 0.856 17 R HN 0.328 nan 8.270 nan 0.000 0.436 18 L N 0.572 121.745 121.223 -0.082 0.000 2.083 18 L HA -0.179 4.106 4.340 -0.092 0.000 0.209 18 L C 2.495 179.393 176.870 0.046 0.000 1.083 18 L CA 1.005 55.891 54.840 0.077 0.000 0.752 18 L CB -0.400 41.897 42.059 0.397 0.000 0.899 18 L HN 0.241 nan 8.230 nan 0.000 0.433 19 L N -0.423 120.638 121.223 -0.269 0.000 2.095 19 L HA -0.154 4.131 4.340 -0.092 0.000 0.204 19 L C 2.494 179.153 176.870 -0.352 0.000 1.080 19 L CA 1.182 55.676 54.840 -0.577 0.000 0.759 19 L CB -0.045 41.551 42.059 -0.771 0.000 0.914 19 L HN 0.274 nan 8.230 nan 0.000 0.439 20 L N -0.520 120.462 121.223 -0.402 0.000 2.046 20 L HA -0.229 4.056 4.340 -0.092 0.000 0.208 20 L C 2.668 179.353 176.870 -0.308 0.000 1.077 20 L CA 1.167 55.728 54.840 -0.465 0.000 0.747 20 L CB -0.505 40.982 42.059 -0.953 0.000 0.896 20 L HN 0.261 nan 8.230 nan 0.000 0.432 21 E N -0.635 119.386 120.200 -0.299 0.000 2.072 21 E HA -0.249 4.046 4.350 -0.092 0.000 0.191 21 E C 2.016 178.560 176.600 -0.093 0.000 0.985 21 E CA 1.261 57.558 56.400 -0.172 0.000 0.801 21 E CB -0.346 29.113 29.700 -0.402 0.000 0.750 21 E HN 0.491 nan 8.360 nan 0.000 0.452 22 Y N 2.138 122.349 120.300 -0.149 0.000 2.165 22 Y HA -0.217 4.317 4.550 -0.027 0.000 0.286 22 Y C 2.337 178.141 175.900 -0.160 0.000 1.155 22 Y CA 2.272 60.317 58.100 -0.092 0.000 1.164 22 Y CB -0.270 38.247 38.460 0.096 0.000 0.978 22 Y HN 0.052 nan 8.280 nan 0.000 0.513 23 T N -3.085 111.299 114.554 -0.283 0.000 3.129 23 T HA 0.067 4.362 4.350 -0.092 0.000 0.251 23 T C 0.603 175.074 174.700 -0.381 0.000 1.117 23 T CA 0.587 62.393 62.100 -0.490 0.000 1.034 23 T CB -0.446 67.890 68.868 -0.887 0.000 0.968 23 T HN 0.392 nan 8.240 nan 0.000 0.526 24 D N 0.904 121.157 120.400 -0.245 0.000 2.708 24 D HA -0.155 4.430 4.640 -0.092 0.000 0.236 24 D C -0.575 175.678 176.300 -0.078 0.000 1.146 24 D CA 0.306 54.228 54.000 -0.131 0.000 0.662 24 D CB -1.671 39.051 40.800 -0.131 0.000 1.059 24 D HN 0.509 nan 8.370 nan 0.000 0.428 25 S N -0.210 115.443 115.700 -0.078 0.000 2.564 25 S HA 0.251 4.666 4.470 -0.092 0.000 0.278 25 S C 0.292 174.990 174.600 0.163 0.000 1.333 25 S CA -0.096 58.116 58.200 0.019 0.000 1.048 25 S CB 1.570 64.755 63.200 -0.026 0.000 0.900 25 S HN 0.340 nan 8.310 nan 0.000 0.505 26 S N 3.323 119.104 115.700 0.135 0.000 2.411 26 S HA 0.468 4.882 4.470 -0.092 0.000 0.304 26 S C -0.826 173.888 174.600 0.191 0.000 1.098 26 S CA -0.681 57.592 58.200 0.122 0.000 1.068 26 S CB -0.642 62.596 63.200 0.064 0.000 1.032 26 S HN 0.592 nan 8.310 nan 0.000 0.511 27 Y N 1.616 121.916 120.300 -0.001 0.000 2.581 27 Y HA 0.763 5.249 4.550 -0.107 0.000 0.345 27 Y C -0.905 174.999 175.900 0.007 0.000 1.036 27 Y CA -1.332 56.771 58.100 0.005 0.000 1.042 27 Y CB 0.859 39.315 38.460 -0.007 0.000 1.289 27 Y HN 0.585 nan 8.280 nan 0.000 0.471 28 E N 1.701 121.926 120.200 0.042 0.000 2.277 28 E HA 0.494 4.788 4.350 -0.092 0.000 0.266 28 E C -1.606 175.046 176.600 0.087 0.000 0.901 28 E CA -0.802 55.574 56.400 -0.039 0.000 0.782 28 E CB 2.218 31.918 29.700 -0.001 0.000 1.228 28 E HN 0.827 nan 8.360 nan 0.000 0.424 29 E N 1.920 122.141 120.200 0.034 0.000 2.212 29 E HA 0.333 4.627 4.350 -0.092 0.000 0.268 29 E C -1.230 175.359 176.600 -0.018 0.000 0.902 29 E CA -0.924 55.509 56.400 0.054 0.000 0.779 29 E CB 1.982 31.736 29.700 0.090 0.000 1.172 29 E HN 0.316 nan 8.360 nan 0.000 0.409 30 K N 2.934 123.293 120.400 -0.068 0.000 2.507 30 K HA 0.388 4.653 4.320 -0.092 0.000 0.253 30 K C -0.629 175.815 176.600 -0.262 0.000 0.969 30 K CA -0.430 55.736 56.287 -0.200 0.000 0.908 30 K CB 1.638 33.974 32.500 -0.274 0.000 1.127 30 K HN 0.153 nan 8.250 nan 0.000 0.437 31 R N 3.112 123.487 120.500 -0.208 0.000 2.233 31 R HA 0.215 4.500 4.340 -0.092 0.000 0.334 31 R C -0.779 175.449 176.300 -0.121 0.000 1.037 31 R CA -0.694 55.352 56.100 -0.090 0.000 0.920 31 R CB 0.371 30.683 30.300 0.018 0.000 1.137 31 R HN 0.466 nan 8.270 nan 0.000 0.492 32 Y N 1.022 121.314 120.300 -0.013 0.000 2.346 32 Y HA 0.242 4.736 4.550 -0.093 0.000 0.330 32 Y C 0.901 176.981 175.900 0.300 0.000 1.178 32 Y CA -0.371 57.791 58.100 0.104 0.000 1.331 32 Y CB 0.877 39.301 38.460 -0.059 0.000 1.253 32 Y HN 0.520 nan 8.280 nan 0.000 0.529 33 A N 4.838 127.910 122.820 0.420 0.000 2.292 33 A HA 0.621 4.886 4.320 -0.092 0.000 0.319 33 A C -0.330 177.443 177.584 0.316 0.000 1.206 33 A CA -0.775 51.443 52.037 0.303 0.000 0.835 33 A CB 0.470 19.575 19.000 0.175 0.000 1.164 33 A HN 0.877 nan 8.150 nan 0.000 0.505 34 M N 1.548 121.221 119.600 0.121 0.000 2.267 34 M HA 0.466 4.891 4.480 -0.092 0.000 0.303 34 M C 0.969 177.316 176.300 0.078 0.000 1.164 34 M CA 0.116 55.411 55.300 -0.008 0.000 1.060 34 M CB 1.345 33.775 32.600 -0.282 0.000 1.455 34 M HN 0.825 nan 8.290 nan 0.000 0.483 35 G N 0.170 109.031 108.800 0.101 0.000 2.522 35 G HA2 0.353 4.258 3.960 -0.092 0.000 0.304 35 G HA3 0.353 4.258 3.960 -0.092 0.000 0.304 35 G C -0.998 173.947 174.900 0.075 0.000 1.210 35 G CA -0.671 44.476 45.100 0.078 0.000 0.960 35 G HN 0.627 nan 8.290 nan 0.000 0.497 36 D N -0.318 120.059 120.400 -0.039 0.000 2.387 36 D HA 0.463 5.048 4.640 -0.092 0.000 0.251 36 D C 0.795 176.802 176.300 -0.488 0.000 1.141 36 D CA 0.058 53.953 54.000 -0.176 0.000 0.987 36 D CB 1.333 42.073 40.800 -0.100 0.000 1.116 36 D HN 0.503 nan 8.370 nan 0.000 0.491 37 A N 1.323 123.713 122.820 -0.717 0.000 2.483 37 A HA 0.230 4.495 4.320 -0.092 0.000 0.238 37 A C -1.088 176.277 177.584 -0.365 0.000 1.070 37 A CA -0.614 50.943 52.037 -0.801 0.000 0.770 37 A CB -0.088 18.578 19.000 -0.556 0.000 1.008 37 A HN 0.442 nan 8.150 nan 0.000 0.497 38 P HA -0.081 nan 4.420 nan 0.000 0.219 38 P C 0.385 177.516 177.300 -0.282 0.000 1.154 38 P CA 1.438 64.378 63.100 -0.267 0.000 0.826 38 P CB -0.094 31.536 31.700 -0.118 0.000 0.795 39 D N -1.995 118.294 120.400 -0.185 0.000 2.269 39 D HA -0.198 4.387 4.640 -0.092 0.000 0.208 39 D C 0.060 176.385 176.300 0.042 0.000 0.963 39 D CA -0.041 53.927 54.000 -0.053 0.000 0.864 39 D CB -1.400 39.392 40.800 -0.014 0.000 0.936 39 D HN 0.063 nan 8.370 nan 0.000 0.505 40 Y N 0.675 120.960 120.300 -0.025 0.000 2.980 40 Y HA -0.243 4.252 4.550 -0.092 0.000 0.199 40 Y C 0.125 176.004 175.900 -0.035 0.000 1.319 40 Y CA 0.039 58.109 58.100 -0.050 0.000 0.877 40 Y CB -2.486 35.926 38.460 -0.080 0.000 1.259 40 Y HN 0.138 nan 8.280 nan 0.000 0.437 41 D N 0.793 121.261 120.400 0.113 0.000 2.548 41 D HA 0.022 4.607 4.640 -0.092 0.000 0.231 41 D C 1.069 177.454 176.300 0.143 0.000 1.142 41 D CA 0.488 54.553 54.000 0.109 0.000 0.866 41 D CB 0.702 41.556 40.800 0.089 0.000 1.190 41 D HN 0.397 nan 8.370 nan 0.000 0.469 42 R N 1.860 122.469 120.500 0.182 0.000 2.476 42 R HA 0.034 4.318 4.340 -0.092 0.000 0.276 42 R C 1.941 178.434 176.300 0.321 0.000 0.941 42 R CA 0.422 56.715 56.100 0.322 0.000 1.088 42 R CB 0.012 30.533 30.300 0.368 0.000 1.216 42 R HN 0.553 nan 8.270 nan 0.000 0.533 43 S N 1.414 117.236 115.700 0.203 0.000 2.400 43 S HA -0.307 4.107 4.470 -0.092 0.000 0.234 43 S C 1.884 176.591 174.600 0.177 0.000 1.049 43 S CA 1.382 59.669 58.200 0.145 0.000 1.039 43 S CB -0.168 63.096 63.200 0.107 0.000 0.856 43 S HN 0.356 nan 8.310 nan 0.000 0.465 44 Q N -0.548 119.417 119.800 0.275 0.000 2.135 44 Q HA -0.115 4.170 4.340 -0.092 0.000 0.204 44 Q C 1.901 178.167 176.000 0.444 0.000 0.981 44 Q CA 1.722 57.737 55.803 0.352 0.000 0.856 44 Q CB -0.215 28.799 28.738 0.461 0.000 0.902 44 Q HN 0.913 nan 8.270 nan 0.000 0.425 45 W N 0.437 121.798 121.300 0.103 0.000 2.501 45 W HA -0.093 4.512 4.660 -0.091 0.000 0.309 45 W C 1.430 177.850 176.519 -0.166 0.000 1.165 45 W CA 0.465 57.607 57.345 -0.339 0.000 1.381 45 W CB -0.122 28.994 29.460 -0.573 0.000 1.142 45 W HN 0.062 nan 8.180 nan 0.000 0.509 46 L N 1.570 122.556 121.223 -0.394 0.000 2.079 46 L HA -0.300 3.985 4.340 -0.092 0.000 0.210 46 L C 2.136 178.827 176.870 -0.297 0.000 1.081 46 L CA 1.464 56.019 54.840 -0.475 0.000 0.752 46 L CB -1.245 40.721 42.059 -0.155 0.000 0.896 46 L HN 0.067 nan 8.230 nan 0.000 0.433 47 N N 0.589 119.211 118.700 -0.129 0.000 2.149 47 N HA -0.215 4.470 4.740 -0.092 0.000 0.188 47 N C 1.516 176.960 175.510 -0.110 0.000 1.019 47 N CA 1.645 54.656 53.050 -0.064 0.000 0.857 47 N CB -0.113 38.383 38.487 0.015 0.000 0.997 47 N HN 0.627 nan 8.380 nan 0.000 0.426 48 E N -0.358 119.728 120.200 -0.189 0.000 2.526 48 E HA 0.097 4.391 4.350 -0.092 0.000 0.208 48 E C 1.375 177.699 176.600 -0.461 0.000 0.997 48 E CA -0.200 56.086 56.400 -0.190 0.000 0.961 48 E CB 0.211 29.909 29.700 -0.003 0.000 1.030 48 E HN 0.111 nan 8.360 nan 0.000 0.483 49 K N 1.035 120.859 120.400 -0.960 0.000 2.032 49 K HA -0.183 4.082 4.320 -0.092 0.000 0.218 49 K C 0.790 176.821 176.600 -0.948 0.000 1.054 49 K CA 2.062 57.456 56.287 -1.488 0.000 0.941 49 K CB -0.225 31.221 32.500 -1.756 0.000 0.720 49 K HN 0.176 nan 8.250 nan 0.000 0.449 50 F N 0.814 120.560 119.950 -0.339 0.000 2.804 50 F HA 0.085 4.557 4.527 -0.091 0.000 0.303 50 F C 0.913 176.617 175.800 -0.160 0.000 1.154 50 F CA 0.297 58.175 58.000 -0.203 0.000 1.401 50 F CB 0.425 39.326 39.000 -0.165 0.000 1.106 50 F HN -0.080 nan 8.300 nan 0.000 0.568 51 K N 0.262 120.617 120.400 -0.075 0.000 2.455 51 K HA 0.333 4.598 4.320 -0.092 0.000 0.206 51 K C 0.813 177.367 176.600 -0.076 0.000 1.027 51 K CA 0.226 56.483 56.287 -0.050 0.000 1.113 51 K CB 0.434 32.911 32.500 -0.038 0.000 0.850 51 K HN 0.393 nan 8.250 nan 0.000 0.503 52 L N -0.470 120.680 121.223 -0.122 0.000 2.664 52 L HA 0.235 4.519 4.340 -0.092 0.000 0.233 52 L C 1.026 177.821 176.870 -0.124 0.000 1.113 52 L CA 0.355 55.107 54.840 -0.147 0.000 0.896 52 L CB 0.268 42.161 42.059 -0.276 0.000 1.163 52 L HN 0.377 nan 8.230 nan 0.000 0.497 53 G N 0.694 109.438 108.800 -0.093 0.000 2.141 53 G HA2 -0.235 3.670 3.960 -0.092 0.000 0.242 53 G HA3 -0.235 3.670 3.960 -0.092 0.000 0.242 53 G C 0.166 175.019 174.900 -0.079 0.000 0.982 53 G CA -0.359 44.698 45.100 -0.072 0.000 0.662 53 G HN 0.158 nan 8.290 nan 0.000 0.527 54 L N 0.727 121.893 121.223 -0.095 0.000 2.380 54 L HA 0.253 4.538 4.340 -0.092 0.000 0.273 54 L C 1.385 178.218 176.870 -0.062 0.000 1.138 54 L CA -0.637 54.161 54.840 -0.069 0.000 0.832 54 L CB 0.512 42.525 42.059 -0.076 0.000 1.124 54 L HN 0.018 nan 8.230 nan 0.000 0.454 55 D N 2.369 122.736 120.400 -0.054 0.000 2.097 55 D HA -0.139 4.446 4.640 -0.092 0.000 0.195 55 D C 0.149 176.215 176.300 -0.389 0.000 0.989 55 D CA 2.042 55.924 54.000 -0.196 0.000 0.827 55 D CB 0.096 40.841 40.800 -0.093 0.000 0.966 55 D HN 0.287 nan 8.370 nan 0.000 0.456 56 F N 0.263 120.226 119.950 0.023 0.000 2.660 56 F HA 0.321 4.792 4.527 -0.093 0.000 0.352 56 F C -2.309 173.510 175.800 0.032 0.000 1.257 56 F CA -2.225 55.800 58.000 0.042 0.000 1.200 56 F CB 1.380 40.403 39.000 0.037 0.000 1.473 56 F HN -0.354 nan 8.300 nan 0.000 0.561 57 P HA -0.011 nan 4.420 nan 0.000 0.259 57 P C -0.146 177.245 177.300 0.152 0.000 1.163 57 P CA 0.771 63.894 63.100 0.038 0.000 0.760 57 P CB 0.443 31.951 31.700 -0.319 0.000 0.762 58 N N 2.196 121.036 118.700 0.235 0.000 3.355 58 N HA 0.362 5.047 4.740 -0.092 0.000 0.238 58 N C -2.057 173.416 175.510 -0.061 0.000 1.466 58 N CA -0.517 52.627 53.050 0.157 0.000 0.882 58 N CB 0.718 39.272 38.487 0.112 0.000 1.406 58 N HN 0.087 nan 8.380 nan 0.000 0.500 59 L N 1.874 122.936 121.223 -0.269 0.000 2.362 59 L HA 0.607 4.892 4.340 -0.092 0.000 0.275 59 L C -2.066 174.811 176.870 0.010 0.000 0.998 59 L CA -1.567 53.046 54.840 -0.377 0.000 0.820 59 L CB 2.333 43.792 42.059 -1.000 0.000 1.270 59 L HN 0.458 nan 8.230 nan 0.000 0.415 60 P HA 0.256 nan 4.420 nan 0.000 0.279 60 P C -1.689 175.586 177.300 -0.041 0.000 1.252 60 P CA -0.218 62.843 63.100 -0.064 0.000 0.811 60 P CB 0.850 32.449 31.700 -0.169 0.000 1.035 61 Y N 0.056 120.315 120.300 -0.070 0.000 2.570 61 Y HA 0.795 5.290 4.550 -0.093 0.000 0.345 61 Y C -1.730 174.156 175.900 -0.024 0.000 1.014 61 Y CA -1.879 56.196 58.100 -0.043 0.000 1.063 61 Y CB 1.179 39.626 38.460 -0.022 0.000 1.272 61 Y HN 0.236 nan 8.280 nan 0.000 0.477 62 L N 3.818 125.185 121.223 0.240 0.000 2.409 62 L HA 0.662 4.947 4.340 -0.092 0.000 0.272 62 L C -1.702 175.251 176.870 0.139 0.000 0.980 62 L CA -0.705 54.224 54.840 0.149 0.000 0.826 62 L CB 1.525 43.594 42.059 0.017 0.000 1.268 62 L HN 0.749 nan 8.230 nan 0.000 0.407 63 I N 4.126 124.797 120.570 0.168 0.000 2.378 63 I HA 0.418 4.532 4.170 -0.092 0.000 0.291 63 I C -0.908 175.250 176.117 0.069 0.000 0.992 63 I CA -0.326 61.028 61.300 0.090 0.000 1.154 63 I CB 1.699 39.764 38.000 0.109 0.000 1.315 63 I HN 0.506 nan 8.210 nan 0.000 0.448 64 D N 5.590 126.008 120.400 0.031 0.000 2.363 64 D HA 0.448 5.033 4.640 -0.092 0.000 0.258 64 D C 0.433 176.765 176.300 0.052 0.000 1.259 64 D CA 0.552 54.592 54.000 0.066 0.000 0.921 64 D CB 0.844 41.720 40.800 0.126 0.000 1.201 64 D HN 0.796 nan 8.370 nan 0.000 0.524 65 G N 2.532 111.361 108.800 0.049 0.000 2.561 65 G HA2 -0.331 3.574 3.960 -0.092 0.000 0.289 65 G HA3 -0.331 3.574 3.960 -0.092 0.000 0.289 65 G C 1.051 175.962 174.900 0.018 0.000 1.169 65 G CA 0.536 45.657 45.100 0.036 0.000 0.980 65 G HN 0.949 nan 8.290 nan 0.000 0.550 66 S N 0.193 115.900 115.700 0.011 0.000 2.603 66 S HA 0.378 4.793 4.470 -0.092 0.000 0.220 66 S C 1.013 175.600 174.600 -0.022 0.000 0.967 66 S CA 1.100 59.298 58.200 -0.003 0.000 0.920 66 S CB 0.308 63.507 63.200 -0.001 0.000 0.773 66 S HN 0.648 nan 8.310 nan 0.000 0.529 67 R N 2.294 122.772 120.500 -0.036 0.000 2.265 67 R HA 0.473 4.758 4.340 -0.092 0.000 0.319 67 R C -0.586 175.643 176.300 -0.118 0.000 1.006 67 R CA 0.057 56.095 56.100 -0.104 0.000 0.880 67 R CB 0.755 30.945 30.300 -0.184 0.000 1.077 67 R HN 0.234 nan 8.270 nan 0.000 0.454 68 K N 4.683 125.016 120.400 -0.111 0.000 2.483 68 K HA 0.426 4.691 4.320 -0.092 0.000 0.256 68 K C -0.742 175.807 176.600 -0.085 0.000 0.961 68 K CA -0.645 55.594 56.287 -0.080 0.000 0.873 68 K CB 1.577 34.041 32.500 -0.060 0.000 1.107 68 K HN 0.294 nan 8.250 nan 0.000 0.432 69 I N 2.168 122.689 120.570 -0.082 0.000 2.530 69 I HA 0.339 4.454 4.170 -0.092 0.000 0.297 69 I C 0.657 176.792 176.117 0.029 0.000 1.011 69 I CA -0.697 60.569 61.300 -0.056 0.000 1.107 69 I CB 1.342 39.244 38.000 -0.162 0.000 1.285 69 I HN 0.612 nan 8.210 nan 0.000 0.436 70 T N 1.767 116.351 114.554 0.051 0.000 2.907 70 T HA 0.624 4.919 4.350 -0.092 0.000 0.290 70 T C -0.759 173.955 174.700 0.024 0.000 1.066 70 T CA -0.623 61.520 62.100 0.071 0.000 1.012 70 T CB 2.173 71.113 68.868 0.120 0.000 1.184 70 T HN 0.480 nan 8.240 nan 0.000 0.522 71 Q N 0.645 120.450 119.800 0.009 0.000 2.334 71 Q HA -0.146 4.139 4.340 -0.092 0.000 0.295 71 Q C 1.256 177.240 176.000 -0.025 0.000 1.179 71 Q CA 0.697 56.489 55.803 -0.018 0.000 0.704 71 Q CB -1.679 27.034 28.738 -0.043 0.000 0.828 71 Q HN 1.297 nan 8.270 nan 0.000 0.317 72 S N 1.522 117.202 115.700 -0.033 0.000 2.393 72 S HA -0.311 4.104 4.470 -0.092 0.000 0.234 72 S C 1.299 175.883 174.600 -0.027 0.000 1.064 72 S CA 1.900 60.072 58.200 -0.046 0.000 1.088 72 S CB -0.034 63.128 63.200 -0.063 0.000 0.939 72 S HN 0.626 nan 8.310 nan 0.000 0.448 73 N N 2.617 121.310 118.700 -0.011 0.000 2.104 73 N HA 0.010 4.695 4.740 -0.092 0.000 0.190 73 N C 2.039 177.532 175.510 -0.029 0.000 1.024 73 N CA 1.679 54.732 53.050 0.005 0.000 0.853 73 N CB -1.134 37.366 38.487 0.021 0.000 1.008 73 N HN 0.693 nan 8.380 nan 0.000 0.424 74 A N 0.820 123.620 122.820 -0.033 0.000 1.930 74 A HA -0.021 4.244 4.320 -0.092 0.000 0.217 74 A C 2.355 179.924 177.584 -0.025 0.000 1.175 74 A CA 0.775 52.790 52.037 -0.037 0.000 0.627 74 A CB -0.551 18.430 19.000 -0.032 0.000 0.815 74 A HN 0.218 nan 8.150 nan 0.000 0.443 75 I N -0.511 120.044 120.570 -0.025 0.000 2.179 75 I HA -0.279 3.836 4.170 -0.092 0.000 0.242 75 I C 2.636 178.751 176.117 -0.003 0.000 1.088 75 I CA 1.097 62.396 61.300 -0.002 0.000 1.357 75 I CB -0.317 37.664 38.000 -0.031 0.000 1.051 75 I HN 0.280 nan 8.210 nan 0.000 0.409 76 M N 0.268 119.834 119.600 -0.056 0.000 2.073 76 M HA -0.249 4.175 4.480 -0.092 0.000 0.258 76 M C 2.442 178.579 176.300 -0.272 0.000 1.070 76 M CA 1.965 57.200 55.300 -0.108 0.000 1.103 76 M CB -1.383 31.215 32.600 -0.003 0.000 1.321 76 M HN 0.207 nan 8.290 nan 0.000 0.405 77 R N -1.261 119.030 120.500 -0.348 0.000 2.120 77 R HA -0.189 4.096 4.340 -0.092 0.000 0.234 77 R C 2.225 178.384 176.300 -0.235 0.000 1.123 77 R CA 1.432 57.253 56.100 -0.465 0.000 0.975 77 R CB -0.593 29.504 30.300 -0.340 0.000 0.866 77 R HN 0.365 nan 8.270 nan 0.000 0.446 78 Y N 1.413 121.586 120.300 -0.211 0.000 2.200 78 Y HA -0.139 4.362 4.550 -0.082 0.000 0.290 78 Y C 1.804 177.615 175.900 -0.148 0.000 1.137 78 Y CA 1.335 59.344 58.100 -0.152 0.000 1.163 78 Y CB -0.232 38.164 38.460 -0.106 0.000 0.988 78 Y HN -0.063 nan 8.280 nan 0.000 0.518 79 L N -0.376 120.727 121.223 -0.199 0.000 2.093 79 L HA -0.160 4.125 4.340 -0.092 0.000 0.208 79 L C 2.783 179.537 176.870 -0.194 0.000 1.085 79 L CA 1.006 55.711 54.840 -0.224 0.000 0.755 79 L CB -1.059 40.956 42.059 -0.075 0.000 0.904 79 L HN 0.338 nan 8.230 nan 0.000 0.435 80 A N 0.211 122.907 122.820 -0.206 0.000 1.917 80 A HA -0.242 4.023 4.320 -0.092 0.000 0.219 80 A C 2.418 179.900 177.584 -0.170 0.000 1.182 80 A CA 1.700 53.655 52.037 -0.137 0.000 0.633 80 A CB -0.490 18.343 19.000 -0.278 0.000 0.819 80 A HN 0.318 nan 8.150 nan 0.000 0.448 81 R N -0.897 119.434 120.500 -0.281 0.000 2.073 81 R HA -0.073 4.212 4.340 -0.092 0.000 0.229 81 R C 2.372 178.367 176.300 -0.508 0.000 1.120 81 R CA 1.471 57.371 56.100 -0.334 0.000 0.967 81 R CB -0.238 29.899 30.300 -0.271 0.000 0.862 81 R HN 0.613 nan 8.270 nan 0.000 0.436 82 K N -0.166 119.884 120.400 -0.582 0.000 2.147 82 K HA -0.141 4.124 4.320 -0.092 0.000 0.205 82 K C 0.932 177.058 176.600 -0.789 0.000 1.049 82 K CA 1.299 57.150 56.287 -0.727 0.000 0.936 82 K CB 0.164 32.127 32.500 -0.895 0.000 0.722 82 K HN 0.305 nan 8.250 nan 0.000 0.446 83 H N -0.957 117.960 119.070 -0.254 0.000 2.784 83 H HA 0.103 4.611 4.556 -0.080 0.000 0.273 83 H C -0.646 174.723 175.328 0.069 0.000 1.112 83 H CA -0.101 55.908 56.048 -0.065 0.000 1.162 83 H CB 0.362 30.094 29.762 -0.050 0.000 1.586 83 H HN 0.263 nan 8.280 nan 0.000 0.548 84 H N 0.614 119.687 119.070 0.006 0.000 2.680 84 H HA -0.141 4.351 4.556 -0.107 0.000 0.328 84 H C 0.168 175.541 175.328 0.075 0.000 1.139 84 H CA 0.416 56.480 56.048 0.027 0.000 1.124 84 H CB -1.748 28.027 29.762 0.021 0.000 1.584 84 H HN 0.375 nan 8.280 nan 0.000 0.410 85 L N 0.334 121.656 121.223 0.166 0.000 3.154 85 L HA 0.218 4.502 4.340 -0.092 0.000 0.266 85 L C 0.654 177.658 176.870 0.223 0.000 1.300 85 L CA -0.016 54.932 54.840 0.181 0.000 1.028 85 L CB 0.667 42.834 42.059 0.180 0.000 1.412 85 L HN 0.264 nan 8.230 nan 0.000 0.564 86 C N -0.442 118.973 119.300 0.192 0.000 2.423 86 C HA 0.728 5.133 4.460 -0.092 0.000 0.378 86 C C 1.276 176.366 174.990 0.166 0.000 1.244 86 C CA -0.672 58.480 59.018 0.223 0.000 1.978 86 C CB 1.444 29.279 27.740 0.157 0.000 2.252 86 C HN 0.551 nan 8.230 nan 0.000 0.526 87 G N 0.330 109.225 108.800 0.157 0.000 2.483 87 G HA2 0.329 4.233 3.960 -0.092 0.000 0.248 87 G HA3 0.329 4.233 3.960 -0.092 0.000 0.248 87 G C 0.186 175.147 174.900 0.102 0.000 1.248 87 G CA 0.124 45.295 45.100 0.118 0.000 0.838 87 G HN 0.897 nan 8.290 nan 0.000 0.566 88 E N -0.850 119.401 120.200 0.085 0.000 2.364 88 E HA 0.089 4.384 4.350 -0.092 0.000 0.196 88 E C 1.442 178.078 176.600 0.060 0.000 0.990 88 E CA 0.557 57.000 56.400 0.072 0.000 0.886 88 E CB 0.512 30.249 29.700 0.062 0.000 0.866 88 E HN 0.624 nan 8.360 nan 0.000 0.493 89 T N -2.309 112.280 114.554 0.059 0.000 2.942 89 T HA 0.248 4.543 4.350 -0.092 0.000 0.289 89 T C 0.844 175.576 174.700 0.053 0.000 1.044 89 T CA -0.724 61.406 62.100 0.049 0.000 1.023 89 T CB 1.852 70.745 68.868 0.042 0.000 1.123 89 T HN -0.154 nan 8.240 nan 0.000 0.512 90 E N 0.606 120.833 120.200 0.046 0.000 2.118 90 E HA -0.215 4.079 4.350 -0.092 0.000 0.195 90 E C 1.853 178.485 176.600 0.053 0.000 0.992 90 E CA 2.122 58.550 56.400 0.048 0.000 0.804 90 E CB -0.281 29.443 29.700 0.040 0.000 0.741 90 E HN 0.872 nan 8.360 nan 0.000 0.458 91 E N 0.163 120.391 120.200 0.047 0.000 2.085 91 E HA -0.244 4.051 4.350 -0.092 0.000 0.194 91 E C 1.880 178.517 176.600 0.062 0.000 0.994 91 E CA 1.623 58.051 56.400 0.048 0.000 0.801 91 E CB -0.084 29.635 29.700 0.033 0.000 0.743 91 E HN 0.424 nan 8.360 nan 0.000 0.453 92 E N -0.144 120.094 120.200 0.065 0.000 2.072 92 E HA -0.124 4.171 4.350 -0.092 0.000 0.190 92 E C 2.316 178.975 176.600 0.098 0.000 0.982 92 E CA 0.717 57.165 56.400 0.080 0.000 0.803 92 E CB 0.018 29.765 29.700 0.078 0.000 0.755 92 E HN 0.196 nan 8.360 nan 0.000 0.453 93 R N 0.425 120.981 120.500 0.093 0.000 2.081 93 R HA -0.096 4.189 4.340 -0.092 0.000 0.235 93 R C 2.388 178.749 176.300 0.103 0.000 1.131 93 R CA 1.095 57.257 56.100 0.103 0.000 0.960 93 R CB -0.258 30.096 30.300 0.091 0.000 0.856 93 R HN 0.227 nan 8.270 nan 0.000 0.436 94 I N 0.253 120.879 120.570 0.093 0.000 2.315 94 I HA -0.243 3.871 4.170 -0.092 0.000 0.248 94 I C 2.384 178.580 176.117 0.131 0.000 1.117 94 I CA 1.214 62.571 61.300 0.095 0.000 1.404 94 I CB -0.251 37.799 38.000 0.083 0.000 1.071 94 I HN 0.166 nan 8.210 nan 0.000 0.419 95 R N 0.839 121.439 120.500 0.167 0.000 2.066 95 R HA -0.104 4.181 4.340 -0.092 0.000 0.232 95 R C 2.536 178.975 176.300 0.232 0.000 1.131 95 R CA 1.428 57.705 56.100 0.295 0.000 0.955 95 R CB -0.460 29.991 30.300 0.253 0.000 0.851 95 R HN 0.328 nan 8.270 nan 0.000 0.432 96 A N 1.812 124.717 122.820 0.141 0.000 1.873 96 A HA -0.257 4.008 4.320 -0.092 0.000 0.218 96 A C 1.613 179.223 177.584 0.043 0.000 1.193 96 A CA 2.117 54.178 52.037 0.041 0.000 0.629 96 A CB -0.630 18.388 19.000 0.029 0.000 0.826 96 A HN 0.205 nan 8.150 nan 0.000 0.447 97 D N 0.011 120.465 120.400 0.089 0.000 2.106 97 D HA -0.165 4.420 4.640 -0.092 0.000 0.191 97 D C 1.890 178.208 176.300 0.031 0.000 0.997 97 D CA 1.499 55.546 54.000 0.078 0.000 0.834 97 D CB -0.450 40.394 40.800 0.074 0.000 0.956 97 D HN 0.550 nan 8.370 nan 0.000 0.448 98 I N 0.426 121.003 120.570 0.013 0.000 2.127 98 I HA -0.254 3.861 4.170 -0.092 0.000 0.241 98 I C 2.468 178.518 176.117 -0.111 0.000 1.075 98 I CA 0.822 62.081 61.300 -0.068 0.000 1.334 98 I CB -0.376 37.554 38.000 -0.116 0.000 1.040 98 I HN -0.084 nan 8.210 nan 0.000 0.405 99 V N 0.837 120.700 119.914 -0.086 0.000 2.343 99 V HA -0.293 3.772 4.120 -0.092 0.000 0.247 99 V C 2.510 178.561 176.094 -0.072 0.000 1.051 99 V CA 2.113 64.347 62.300 -0.111 0.000 1.036 99 V CB -0.783 31.020 31.823 -0.033 0.000 0.654 99 V HN 0.523 nan 8.190 nan 0.000 0.451 100 E N 0.733 120.912 120.200 -0.036 0.000 2.065 100 E HA -0.308 3.987 4.350 -0.092 0.000 0.201 100 E C 2.040 178.648 176.600 0.014 0.000 1.016 100 E CA 2.043 58.455 56.400 0.019 0.000 0.818 100 E CB -0.218 29.559 29.700 0.128 0.000 0.749 100 E HN 0.660 nan 8.360 nan 0.000 0.453 101 N N 0.023 118.722 118.700 -0.001 0.000 2.188 101 N HA -0.173 4.512 4.740 -0.092 0.000 0.184 101 N C 1.952 177.447 175.510 -0.026 0.000 1.018 101 N CA 1.158 54.202 53.050 -0.010 0.000 0.858 101 N CB -0.232 38.246 38.487 -0.014 0.000 0.989 101 N HN 0.212 nan 8.380 nan 0.000 0.426 102 Q N 1.460 121.226 119.800 -0.057 0.000 2.046 102 Q HA -0.018 4.267 4.340 -0.092 0.000 0.200 102 Q C 2.065 178.074 176.000 0.014 0.000 0.975 102 Q CA 1.122 56.885 55.803 -0.067 0.000 0.836 102 Q CB -0.453 28.175 28.738 -0.184 0.000 0.896 102 Q HN 0.061 nan 8.270 nan 0.000 0.428 103 V N 0.669 120.598 119.914 0.026 0.000 2.282 103 V HA -0.328 3.736 4.120 -0.092 0.000 0.249 103 V C 2.380 178.481 176.094 0.012 0.000 1.057 103 V CA 2.110 64.424 62.300 0.023 0.000 1.032 103 V CB -0.719 31.082 31.823 -0.036 0.000 0.645 103 V HN 0.488 nan 8.190 nan 0.000 0.447 104 M N 0.402 120.008 119.600 0.010 0.000 2.106 104 M HA -0.219 4.205 4.480 -0.092 0.000 0.259 104 M C 1.662 177.976 176.300 0.023 0.000 1.068 104 M CA 2.040 57.348 55.300 0.014 0.000 1.100 104 M CB -0.731 31.877 32.600 0.012 0.000 1.351 104 M HN 0.314 nan 8.290 nan 0.000 0.404 105 D N -0.157 120.257 120.400 0.024 0.000 2.092 105 D HA -0.143 4.441 4.640 -0.092 0.000 0.193 105 D C 1.712 178.054 176.300 0.070 0.000 0.994 105 D CA 1.768 55.789 54.000 0.035 0.000 0.828 105 D CB -0.548 40.264 40.800 0.020 0.000 0.963 105 D HN 0.589 nan 8.370 nan 0.000 0.450 106 N N -0.036 118.717 118.700 0.087 0.000 2.188 106 N HA -0.115 4.570 4.740 -0.092 0.000 0.184 106 N C 1.856 177.422 175.510 0.092 0.000 1.018 106 N CA 0.463 53.600 53.050 0.144 0.000 0.858 106 N CB 0.120 38.712 38.487 0.175 0.000 0.989 106 N HN 0.055 nan 8.380 nan 0.000 0.426 107 R N 0.735 121.257 120.500 0.037 0.000 2.083 107 R HA -0.132 4.153 4.340 -0.092 0.000 0.237 107 R C 2.049 178.395 176.300 0.077 0.000 1.137 107 R CA 1.492 57.617 56.100 0.041 0.000 0.951 107 R CB -0.165 30.154 30.300 0.032 0.000 0.851 107 R HN 0.178 nan 8.270 nan 0.000 0.434 108 M N 0.756 120.392 119.600 0.059 0.000 2.175 108 M HA -0.141 4.284 4.480 -0.092 0.000 0.264 108 M C 2.115 178.441 176.300 0.043 0.000 1.063 108 M CA 1.760 57.084 55.300 0.040 0.000 1.119 108 M CB 0.105 32.718 32.600 0.022 0.000 1.377 108 M HN 0.179 nan 8.290 nan 0.000 0.415 109 Q N -0.631 119.222 119.800 0.088 0.000 2.135 109 Q HA -0.201 4.084 4.340 -0.092 0.000 0.204 109 Q C 1.906 177.904 176.000 -0.003 0.000 0.981 109 Q CA 1.466 57.340 55.803 0.117 0.000 0.856 109 Q CB -0.327 28.577 28.738 0.276 0.000 0.902 109 Q HN 0.378 nan 8.270 nan 0.000 0.425 110 L N 0.417 121.663 121.223 0.039 0.000 1.948 110 L HA -0.189 4.095 4.340 -0.092 0.000 0.212 110 L C 1.972 178.805 176.870 -0.063 0.000 1.074 110 L CA 1.577 56.364 54.840 -0.088 0.000 0.753 110 L CB -0.637 41.465 42.059 0.071 0.000 0.888 110 L HN 0.241 nan 8.230 nan 0.000 0.432 111 I N -0.892 119.715 120.570 0.061 0.000 2.151 111 I HA -0.508 3.607 4.170 -0.092 0.000 0.236 111 I C 2.495 178.569 176.117 -0.071 0.000 1.000 111 I CA 2.339 63.573 61.300 -0.109 0.000 1.285 111 I CB -0.407 37.533 38.000 -0.099 0.000 0.994 111 I HN 0.365 nan 8.210 nan 0.000 0.396 112 M N -0.444 119.133 119.600 -0.039 0.000 2.507 112 M HA -0.248 4.177 4.480 -0.092 0.000 0.258 112 M C 1.991 178.276 176.300 -0.025 0.000 1.081 112 M CA 1.478 56.764 55.300 -0.025 0.000 1.039 112 M CB -0.404 32.179 32.600 -0.027 0.000 1.386 112 M HN 0.431 nan 8.290 nan 0.000 0.459 113 L N -1.007 120.162 121.223 -0.090 0.000 2.265 113 L HA 0.053 4.338 4.340 -0.092 0.000 0.195 113 L C 2.122 179.074 176.870 0.137 0.000 1.083 113 L CA 1.407 56.243 54.840 -0.007 0.000 0.798 113 L CB -0.749 41.083 42.059 -0.379 0.000 0.989 113 L HN 0.127 nan 8.230 nan 0.000 0.472 114 C N -0.176 119.078 119.300 -0.076 0.000 2.413 114 C HA -0.094 4.311 4.460 -0.092 0.000 0.292 114 C C 2.092 176.742 174.990 -0.567 0.000 1.435 114 C CA 0.732 59.432 59.018 -0.531 0.000 1.791 114 C CB -1.695 26.181 27.740 0.227 0.000 1.784 114 C HN 0.667 nan 8.230 nan 0.000 0.548 115 Y N -0.514 119.611 120.300 -0.292 0.000 2.430 115 Y HA 0.207 4.702 4.550 -0.093 0.000 0.248 115 Y C 0.934 176.755 175.900 -0.132 0.000 1.108 115 Y CA -0.194 57.751 58.100 -0.259 0.000 1.264 115 Y CB -0.165 38.109 38.460 -0.309 0.000 1.172 115 Y HN 0.259 nan 8.280 nan 0.000 0.520 116 N N 2.935 121.679 118.700 0.072 0.000 2.442 116 N HA 0.044 4.729 4.740 -0.092 0.000 0.265 116 N C -1.796 173.792 175.510 0.130 0.000 1.138 116 N CA -1.369 51.742 53.050 0.101 0.000 0.956 116 N CB 0.990 39.545 38.487 0.114 0.000 1.067 116 N HN -0.101 nan 8.380 nan 0.000 0.474 117 P HA -0.113 nan 4.420 nan 0.000 0.226 117 P C -0.256 177.124 177.300 0.134 0.000 1.146 117 P CA 1.187 64.349 63.100 0.104 0.000 0.773 117 P CB 0.256 32.001 31.700 0.074 0.000 0.772 118 D N -1.989 118.499 120.400 0.146 0.000 2.463 118 D HA 0.079 4.664 4.640 -0.092 0.000 0.224 118 D C 1.133 177.541 176.300 0.178 0.000 1.174 118 D CA -0.626 53.454 54.000 0.134 0.000 0.829 118 D CB -0.671 40.184 40.800 0.092 0.000 0.993 118 D HN -0.235 nan 8.370 nan 0.000 0.497 119 F N 1.227 121.210 119.950 0.056 0.000 2.127 119 F HA -0.320 4.151 4.527 -0.092 0.000 0.299 119 F C 1.867 177.720 175.800 0.090 0.000 1.068 119 F CA 1.704 59.748 58.000 0.072 0.000 1.263 119 F CB 0.173 39.228 39.000 0.092 0.000 1.016 119 F HN 0.066 nan 8.300 nan 0.000 0.491 120 E N 0.241 120.471 120.200 0.050 0.000 2.016 120 E HA -0.134 4.161 4.350 -0.092 0.000 0.190 120 E C 2.317 178.885 176.600 -0.054 0.000 0.985 120 E CA 1.271 57.641 56.400 -0.051 0.000 0.802 120 E CB -0.570 29.148 29.700 0.029 0.000 0.762 120 E HN 0.379 nan 8.360 nan 0.000 0.448 121 K N 0.355 120.756 120.400 0.001 0.000 2.097 121 K HA -0.107 4.158 4.320 -0.092 0.000 0.206 121 K C 2.164 178.768 176.600 0.006 0.000 1.049 121 K CA 0.990 57.281 56.287 0.005 0.000 0.933 121 K CB 0.122 32.639 32.500 0.027 0.000 0.717 121 K HN 0.008 nan 8.250 nan 0.000 0.442 122 Q N 0.543 120.354 119.800 0.018 0.000 2.187 122 Q HA -0.119 4.166 4.340 -0.092 0.000 0.199 122 Q C 1.888 177.918 176.000 0.050 0.000 0.957 122 Q CA 1.007 56.842 55.803 0.052 0.000 0.857 122 Q CB 0.011 28.800 28.738 0.086 0.000 0.929 122 Q HN 0.281 nan 8.270 nan 0.000 0.453 123 K N 0.744 121.101 120.400 -0.071 0.000 2.000 123 K HA -0.191 4.074 4.320 -0.092 0.000 0.218 123 K C -0.866 175.715 176.600 -0.032 0.000 1.053 123 K CA 1.751 57.965 56.287 -0.122 0.000 0.946 123 K CB -0.880 31.390 32.500 -0.384 0.000 0.723 123 K HN 0.006 nan 8.250 nan 0.000 0.446 124 P HA -0.228 nan 4.420 nan 0.000 0.217 124 P C 0.968 178.247 177.300 -0.034 0.000 1.162 124 P CA 2.049 65.106 63.100 -0.073 0.000 0.901 124 P CB -0.055 31.610 31.700 -0.058 0.000 0.793 125 E N -1.621 118.581 120.200 0.002 0.000 2.072 125 E HA -0.187 4.107 4.350 -0.092 0.000 0.191 125 E C 1.835 178.439 176.600 0.007 0.000 0.985 125 E CA 0.821 57.225 56.400 0.006 0.000 0.801 125 E CB -0.986 28.733 29.700 0.030 0.000 0.750 125 E HN 0.072 nan 8.360 nan 0.000 0.452 126 F N 1.365 121.314 119.950 -0.002 0.000 2.043 126 F HA -0.197 4.274 4.527 -0.093 0.000 0.297 126 F C 1.601 177.422 175.800 0.035 0.000 1.121 126 F CA 1.952 59.974 58.000 0.037 0.000 1.199 126 F CB -0.411 38.640 39.000 0.085 0.000 0.968 126 F HN 0.155 nan 8.300 nan 0.000 0.478 127 L N -0.823 120.440 121.223 0.068 0.000 2.711 127 L HA 0.112 4.397 4.340 -0.092 0.000 0.242 127 L C 1.734 178.525 176.870 -0.131 0.000 1.153 127 L CA 0.965 55.782 54.840 -0.039 0.000 0.898 127 L CB -1.314 40.735 42.059 -0.017 0.000 1.044 127 L HN 0.069 nan 8.230 nan 0.000 0.437 128 K N 0.618 120.931 120.400 -0.145 0.000 2.167 128 K HA -0.055 4.209 4.320 -0.092 0.000 0.203 128 K C 2.062 178.571 176.600 -0.151 0.000 1.052 128 K CA 1.333 57.549 56.287 -0.118 0.000 0.956 128 K CB 0.103 32.549 32.500 -0.089 0.000 0.735 128 K HN 0.561 nan 8.250 nan 0.000 0.451 129 T N -1.835 112.571 114.554 -0.247 0.000 3.044 129 T HA 0.138 4.433 4.350 -0.092 0.000 0.250 129 T C 1.716 176.220 174.700 -0.327 0.000 1.081 129 T CA -0.119 61.817 62.100 -0.273 0.000 1.040 129 T CB -0.122 68.550 68.868 -0.326 0.000 0.962 129 T HN 0.065 nan 8.240 nan 0.000 0.506 130 I N 2.027 122.369 120.570 -0.380 0.000 2.194 130 I HA -0.102 4.013 4.170 -0.092 0.000 0.246 130 I C -0.582 175.361 176.117 -0.290 0.000 1.093 130 I CA 1.445 62.497 61.300 -0.413 0.000 1.355 130 I CB -1.476 36.328 38.000 -0.327 0.000 1.046 130 I HN 0.265 nan 8.210 nan 0.000 0.413 131 P HA -0.216 nan 4.420 nan 0.000 0.213 131 P C 1.518 178.807 177.300 -0.017 0.000 1.176 131 P CA 1.512 64.614 63.100 0.002 0.000 0.919 131 P CB 0.025 31.741 31.700 0.026 0.000 0.791 132 E N -0.423 119.745 120.200 -0.054 0.000 2.160 132 E HA -0.188 4.106 4.350 -0.092 0.000 0.195 132 E C 1.796 178.339 176.600 -0.095 0.000 0.991 132 E CA 1.418 57.784 56.400 -0.056 0.000 0.810 132 E CB -0.493 29.173 29.700 -0.057 0.000 0.742 132 E HN 0.157 nan 8.360 nan 0.000 0.466 133 K N -0.887 119.443 120.400 -0.116 0.000 2.057 133 K HA -0.096 4.168 4.320 -0.092 0.000 0.206 133 K C 1.998 178.604 176.600 0.010 0.000 1.050 133 K CA 1.276 57.535 56.287 -0.046 0.000 0.935 133 K CB -0.127 32.382 32.500 0.015 0.000 0.715 133 K HN 0.091 nan 8.250 nan 0.000 0.439 134 M N 1.582 121.115 119.600 -0.111 0.000 2.108 134 M HA -0.174 4.250 4.480 -0.092 0.000 0.261 134 M C 1.975 177.902 176.300 -0.621 0.000 1.066 134 M CA 1.647 56.792 55.300 -0.258 0.000 1.107 134 M CB -0.155 32.216 32.600 -0.381 0.000 1.356 134 M HN -0.041 nan 8.290 nan 0.000 0.406 135 K N -0.255 119.762 120.400 -0.638 0.000 2.103 135 K HA -0.176 4.089 4.320 -0.092 0.000 0.207 135 K C 1.768 178.250 176.600 -0.196 0.000 1.048 135 K CA 1.388 57.399 56.287 -0.460 0.000 0.930 135 K CB -0.256 32.217 32.500 -0.045 0.000 0.716 135 K HN 0.350 nan 8.250 nan 0.000 0.444 136 L N -0.078 121.052 121.223 -0.155 0.000 2.017 136 L HA -0.198 4.087 4.340 -0.092 0.000 0.208 136 L C 2.323 179.117 176.870 -0.127 0.000 1.073 136 L CA 1.377 56.126 54.840 -0.153 0.000 0.745 136 L CB -0.637 41.286 42.059 -0.226 0.000 0.894 136 L HN 0.177 nan 8.230 nan 0.000 0.432 137 Y N -0.607 119.664 120.300 -0.049 0.000 2.128 137 Y HA -0.299 4.196 4.550 -0.092 0.000 0.284 137 Y C 3.105 179.076 175.900 0.118 0.000 1.154 137 Y CA 1.811 59.966 58.100 0.091 0.000 1.149 137 Y CB -0.713 37.811 38.460 0.106 0.000 0.976 137 Y HN 0.117 nan 8.280 nan 0.000 0.505 138 S N -0.015 115.738 115.700 0.088 0.000 2.359 138 S HA -0.260 4.154 4.470 -0.092 0.000 0.223 138 S C 1.880 176.517 174.600 0.062 0.000 1.039 138 S CA 1.979 60.211 58.200 0.053 0.000 1.042 138 S CB -0.301 62.899 63.200 0.001 0.000 0.915 138 S HN 0.589 nan 8.310 nan 0.000 0.439 139 E N -0.420 119.822 120.200 0.070 0.000 2.106 139 E HA -0.117 4.178 4.350 -0.092 0.000 0.192 139 E C 1.817 178.468 176.600 0.084 0.000 0.984 139 E CA 1.119 57.557 56.400 0.064 0.000 0.806 139 E CB -0.310 29.427 29.700 0.062 0.000 0.750 139 E HN 0.604 nan 8.360 nan 0.000 0.458 140 F N 1.695 121.627 119.950 -0.030 0.000 2.102 140 F HA -0.168 4.303 4.527 -0.094 0.000 0.298 140 F C 2.101 177.857 175.800 -0.073 0.000 1.105 140 F CA 1.068 59.057 58.000 -0.019 0.000 1.239 140 F CB -0.297 38.726 39.000 0.038 0.000 0.991 140 F HN -0.018 nan 8.300 nan 0.000 0.474 141 L N 0.123 121.278 121.223 -0.113 0.000 2.027 141 L HA 0.127 4.412 4.340 -0.092 0.000 0.206 141 L C 1.829 178.493 176.870 -0.342 0.000 1.074 141 L CA 1.657 56.205 54.840 -0.486 0.000 0.745 141 L CB -1.204 40.432 42.059 -0.704 0.000 0.898 141 L HN 0.490 nan 8.230 nan 0.000 0.433 142 G N -0.548 108.138 108.800 -0.190 0.000 2.591 142 G HA2 -0.458 3.447 3.960 -0.092 0.000 0.298 142 G HA3 -0.458 3.447 3.960 -0.092 0.000 0.298 142 G C 0.931 175.747 174.900 -0.141 0.000 1.195 142 G CA 0.611 45.630 45.100 -0.135 0.000 0.989 142 G HN 0.362 nan 8.290 nan 0.000 0.551 143 K N 0.686 121.004 120.400 -0.136 0.000 2.358 143 K HA 0.201 4.466 4.320 -0.092 0.000 0.197 143 K C 1.399 177.909 176.600 -0.151 0.000 1.025 143 K CA -0.224 55.991 56.287 -0.121 0.000 1.104 143 K CB 0.269 32.718 32.500 -0.085 0.000 0.855 143 K HN 0.351 nan 8.250 nan 0.000 0.531 144 R N 1.118 121.500 120.500 -0.197 0.000 2.641 144 R HA 0.032 4.317 4.340 -0.092 0.000 0.269 144 R C -1.611 174.528 176.300 -0.269 0.000 1.074 144 R CA -1.139 54.841 56.100 -0.200 0.000 1.133 144 R CB 0.340 30.506 30.300 -0.224 0.000 1.029 144 R HN -0.022 nan 8.270 nan 0.000 0.488 145 P HA -0.042 nan 4.420 nan 0.000 0.230 145 P C -0.695 176.077 177.300 -0.879 0.000 1.168 145 P CA 0.923 63.674 63.100 -0.581 0.000 0.793 145 P CB 0.423 31.784 31.700 -0.565 0.000 0.851 146 W N -2.467 118.831 121.300 -0.003 0.000 3.033 146 W HA 0.387 5.002 4.660 -0.075 0.000 0.336 146 W C 0.778 177.243 176.519 -0.091 0.000 1.173 146 W CA -0.953 56.435 57.345 0.071 0.000 1.185 146 W CB 0.402 29.945 29.460 0.138 0.000 1.425 146 W HN -0.341 nan 8.180 nan 0.000 0.536 147 F N 1.268 121.353 119.950 0.224 0.000 2.161 147 F HA -0.203 4.267 4.527 -0.095 0.000 0.300 147 F C 2.168 177.993 175.800 0.042 0.000 1.089 147 F CA 2.381 60.414 58.000 0.054 0.000 1.282 147 F CB -0.490 38.551 39.000 0.069 0.000 1.010 147 F HN 0.498 nan 8.300 nan 0.000 0.485 148 A N -1.261 121.703 122.820 0.239 0.000 2.044 148 A HA 0.549 4.814 4.320 -0.092 0.000 0.213 148 A C 1.524 179.163 177.584 0.091 0.000 1.169 148 A CA 1.144 53.272 52.037 0.150 0.000 0.724 148 A CB -0.509 18.576 19.000 0.141 0.000 0.840 148 A HN 0.443 nan 8.150 nan 0.000 0.463 149 G N -1.115 107.756 108.800 0.117 0.000 2.601 149 G HA2 0.148 4.053 3.960 -0.092 0.000 0.080 149 G HA3 0.148 4.053 3.960 -0.092 0.000 0.080 149 G C -0.414 174.573 174.900 0.145 0.000 1.046 149 G CA 0.456 45.607 45.100 0.085 0.000 1.143 149 G HN -0.081 nan 8.290 nan 0.000 0.507 150 D N 1.068 121.549 120.400 0.134 0.000 2.117 150 D HA 0.106 4.691 4.640 -0.092 0.000 0.198 150 D C 1.097 177.555 176.300 0.263 0.000 0.982 150 D CA 1.686 55.782 54.000 0.159 0.000 0.828 150 D CB 0.011 40.872 40.800 0.103 0.000 0.967 150 D HN 0.480 nan 8.370 nan 0.000 0.464 151 K N -0.621 119.895 120.400 0.194 0.000 2.313 151 K HA 0.525 4.790 4.320 -0.092 0.000 0.235 151 K C -0.553 175.993 176.600 -0.089 0.000 1.035 151 K CA -1.022 55.324 56.287 0.098 0.000 0.868 151 K CB 0.825 33.357 32.500 0.053 0.000 1.232 151 K HN -0.302 nan 8.250 nan 0.000 0.459 152 V N 1.694 121.328 119.914 -0.468 0.000 2.585 152 V HA 0.253 4.318 4.120 -0.092 0.000 0.296 152 V C 0.300 176.294 176.094 -0.166 0.000 1.035 152 V CA 0.341 62.237 62.300 -0.673 0.000 1.084 152 V CB 0.068 31.345 31.823 -0.911 0.000 0.953 152 V HN 1.026 nan 8.190 nan 0.000 0.483 153 T N 1.444 115.979 114.554 -0.033 0.000 2.742 153 T HA 0.422 4.717 4.350 -0.092 0.000 0.282 153 T C 0.745 175.562 174.700 0.194 0.000 1.025 153 T CA -0.045 62.116 62.100 0.101 0.000 1.020 153 T CB 1.059 69.979 68.868 0.087 0.000 1.317 153 T HN 0.572 nan 8.240 nan 0.000 0.538 154 Y N 0.973 121.359 120.300 0.144 0.000 2.256 154 Y HA -0.031 4.461 4.550 -0.097 0.000 0.288 154 Y C 2.186 178.236 175.900 0.251 0.000 1.155 154 Y CA 1.468 59.657 58.100 0.149 0.000 1.203 154 Y CB -1.474 36.994 38.460 0.014 0.000 0.980 154 Y HN 0.406 nan 8.280 nan 0.000 0.530 155 V N -1.051 118.589 119.914 -0.457 0.000 2.427 155 V HA -0.214 3.851 4.120 -0.092 0.000 0.248 155 V C 1.909 178.004 176.094 0.003 0.000 1.051 155 V CA 2.128 64.235 62.300 -0.323 0.000 1.048 155 V CB -0.714 30.880 31.823 -0.382 0.000 0.666 155 V HN 0.345 nan 8.190 nan 0.000 0.456 156 D N 0.565 121.067 120.400 0.169 0.000 2.149 156 D HA -0.161 4.424 4.640 -0.092 0.000 0.198 156 D C 1.918 178.269 176.300 0.085 0.000 0.990 156 D CA 1.776 55.971 54.000 0.325 0.000 0.839 156 D CB -0.328 40.727 40.800 0.425 0.000 0.948 156 D HN 0.582 nan 8.370 nan 0.000 0.460 157 F N 0.704 120.688 119.950 0.057 0.000 2.216 157 F HA -0.076 4.396 4.527 -0.093 0.000 0.300 157 F C 2.427 178.205 175.800 -0.038 0.000 1.085 157 F CA 0.528 58.521 58.000 -0.011 0.000 1.326 157 F CB -0.558 38.499 39.000 0.096 0.000 1.027 157 F HN -0.055 nan 8.300 nan 0.000 0.497 158 L N -0.789 120.512 121.223 0.129 0.000 2.068 158 L HA -0.075 4.209 4.340 -0.092 0.000 0.204 158 L C 2.742 179.539 176.870 -0.122 0.000 1.076 158 L CA 1.041 55.891 54.840 0.017 0.000 0.753 158 L CB -1.137 40.923 42.059 0.001 0.000 0.910 158 L HN 0.087 nan 8.230 nan 0.000 0.439 159 A N -0.385 122.307 122.820 -0.213 0.000 1.877 159 A HA -0.304 3.960 4.320 -0.092 0.000 0.216 159 A C 2.242 179.686 177.584 -0.232 0.000 1.186 159 A CA 1.734 53.504 52.037 -0.446 0.000 0.620 159 A CB -1.038 17.371 19.000 -0.985 0.000 0.822 159 A HN 0.488 nan 8.150 nan 0.000 0.443 160 Y N 1.194 121.418 120.300 -0.126 0.000 2.102 160 Y HA -0.333 4.165 4.550 -0.087 0.000 0.280 160 Y C 2.039 177.838 175.900 -0.169 0.000 1.178 160 Y CA 2.425 60.383 58.100 -0.236 0.000 1.146 160 Y CB -0.601 37.168 38.460 -1.152 0.000 0.968 160 Y HN 0.471 nan 8.280 nan 0.000 0.504 161 D N -0.160 120.047 120.400 -0.321 0.000 2.092 161 D HA -0.229 4.355 4.640 -0.092 0.000 0.193 161 D C 2.093 178.230 176.300 -0.271 0.000 0.994 161 D CA 1.829 55.704 54.000 -0.209 0.000 0.828 161 D CB -0.505 40.334 40.800 0.067 0.000 0.963 161 D HN 0.432 nan 8.370 nan 0.000 0.450 162 I N -0.100 120.280 120.570 -0.316 0.000 2.315 162 I HA -0.102 4.012 4.170 -0.092 0.000 0.248 162 I C 2.062 177.873 176.117 -0.510 0.000 1.117 162 I CA 0.934 61.974 61.300 -0.435 0.000 1.404 162 I CB -0.093 37.623 38.000 -0.474 0.000 1.071 162 I HN 0.123 nan 8.210 nan 0.000 0.419 163 L N 0.070 121.029 121.223 -0.441 0.000 2.093 163 L HA -0.194 4.091 4.340 -0.092 0.000 0.208 163 L C 2.191 178.982 176.870 -0.133 0.000 1.085 163 L CA 1.617 56.310 54.840 -0.245 0.000 0.755 163 L CB -0.828 41.121 42.059 -0.183 0.000 0.904 163 L HN 0.321 nan 8.230 nan 0.000 0.435 164 D N -0.048 120.178 120.400 -0.291 0.000 2.097 164 D HA -0.211 4.373 4.640 -0.092 0.000 0.197 164 D C 2.213 178.597 176.300 0.140 0.000 0.984 164 D CA 1.408 55.328 54.000 -0.133 0.000 0.826 164 D CB 0.063 40.598 40.800 -0.442 0.000 0.973 164 D HN 0.252 nan 8.370 nan 0.000 0.460 165 Q N -1.330 118.482 119.800 0.021 0.000 2.135 165 Q HA -0.186 4.098 4.340 -0.092 0.000 0.204 165 Q C 1.954 178.131 176.000 0.296 0.000 0.981 165 Q CA 0.977 56.868 55.803 0.148 0.000 0.856 165 Q CB -0.182 28.586 28.738 0.049 0.000 0.902 165 Q HN 0.425 nan 8.270 nan 0.000 0.425 166 Y N 0.301 120.693 120.300 0.154 0.000 2.145 166 Y HA -0.212 4.283 4.550 -0.091 0.000 0.286 166 Y C 2.372 178.411 175.900 0.231 0.000 1.145 166 Y CA 1.370 59.571 58.100 0.170 0.000 1.148 166 Y CB -0.788 37.737 38.460 0.109 0.000 0.981 166 Y HN 0.377 nan 8.280 nan 0.000 0.507 167 H N -0.537 118.704 119.070 0.285 0.000 2.553 167 H HA 0.081 4.582 4.556 -0.092 0.000 0.269 167 H C 1.488 176.936 175.328 0.200 0.000 1.011 167 H CA 0.645 56.814 56.048 0.202 0.000 1.150 167 H CB -0.395 29.462 29.762 0.159 0.000 1.339 167 H HN 0.378 nan 8.280 nan 0.000 0.604 168 I N -1.048 119.609 120.570 0.145 0.000 3.039 168 I HA -0.083 4.032 4.170 -0.092 0.000 0.270 168 I C 1.806 178.126 176.117 0.338 0.000 1.150 168 I CA 0.178 61.591 61.300 0.189 0.000 1.448 168 I CB -0.123 38.100 38.000 0.372 0.000 1.197 168 I HN 0.069 nan 8.210 nan 0.000 0.450 169 F N 1.501 121.510 119.950 0.098 0.000 2.335 169 F HA 0.064 4.536 4.527 -0.092 0.000 0.296 169 F C 1.066 176.804 175.800 -0.103 0.000 1.091 169 F CA 0.858 58.730 58.000 -0.213 0.000 1.399 169 F CB 0.423 39.115 39.000 -0.513 0.000 1.067 169 F HN -0.103 nan 8.300 nan 0.000 0.520 170 E N 0.218 120.452 120.200 0.057 0.000 2.908 170 E HA 0.204 4.498 4.350 -0.092 0.000 0.291 170 E C -2.016 174.607 176.600 0.039 0.000 1.154 170 E CA -1.754 54.625 56.400 -0.036 0.000 0.784 170 E CB 0.878 30.542 29.700 -0.059 0.000 1.500 170 E HN -0.084 nan 8.360 nan 0.000 0.382 171 P HA -0.237 nan 4.420 nan 0.000 0.217 171 P C 0.761 178.107 177.300 0.078 0.000 1.148 171 P CA 1.048 64.160 63.100 0.019 0.000 0.834 171 P CB 0.292 31.974 31.700 -0.031 0.000 0.783 172 K N -0.286 120.138 120.400 0.039 0.000 2.551 172 K HA -0.001 4.263 4.320 -0.092 0.000 0.192 172 K C 1.912 178.551 176.600 0.064 0.000 1.027 172 K CA 0.398 56.709 56.287 0.039 0.000 1.059 172 K CB -0.734 31.767 32.500 0.001 0.000 0.831 172 K HN 0.349 nan 8.250 nan 0.000 0.508 173 C N -1.243 118.122 119.300 0.107 0.000 2.587 173 C HA 0.046 4.451 4.460 -0.092 0.000 0.282 173 C C 2.236 177.368 174.990 0.237 0.000 1.277 173 C CA -0.148 58.961 59.018 0.151 0.000 1.702 173 C CB -1.083 26.721 27.740 0.108 0.000 2.113 173 C HN 0.272 nan 8.230 nan 0.000 0.490 174 L N 2.261 123.639 121.223 0.258 0.000 2.302 174 L HA -0.229 4.056 4.340 -0.092 0.000 0.218 174 L C 2.211 179.215 176.870 0.222 0.000 1.100 174 L CA 2.063 57.069 54.840 0.277 0.000 0.774 174 L CB -1.034 41.150 42.059 0.208 0.000 0.896 174 L HN 0.474 nan 8.230 nan 0.000 0.439 175 D N -0.258 120.215 120.400 0.122 0.000 2.205 175 D HA -0.301 4.283 4.640 -0.092 0.000 0.190 175 D C 1.934 178.145 176.300 -0.149 0.000 1.002 175 D CA 2.068 56.067 54.000 -0.002 0.000 0.848 175 D CB -0.143 40.657 40.800 -0.000 0.000 0.975 175 D HN 0.481 nan 8.370 nan 0.000 0.449 176 A N 0.032 122.604 122.820 -0.414 0.000 2.216 176 A HA -0.043 4.222 4.320 -0.092 0.000 0.214 176 A C 0.315 177.364 177.584 -0.892 0.000 1.160 176 A CA 0.434 52.021 52.037 -0.749 0.000 0.725 176 A CB -0.444 17.924 19.000 -1.053 0.000 0.784 176 A HN 0.155 nan 8.150 nan 0.000 0.472 177 F N -1.178 118.794 119.950 0.036 0.000 2.451 177 F HA 0.376 4.848 4.527 -0.092 0.000 0.367 177 F C -2.087 173.738 175.800 0.042 0.000 1.100 177 F CA -2.479 55.546 58.000 0.042 0.000 1.171 177 F CB 1.272 40.309 39.000 0.063 0.000 1.405 177 F HN -0.056 nan 8.300 nan 0.000 0.482 178 P HA -0.153 nan 4.420 nan 0.000 0.217 178 P C 1.495 178.853 177.300 0.096 0.000 1.151 178 P CA 1.302 64.452 63.100 0.084 0.000 0.828 178 P CB 0.193 31.913 31.700 0.034 0.000 0.788 179 N N 0.416 119.175 118.700 0.098 0.000 2.289 179 N HA -0.137 4.548 4.740 -0.092 0.000 0.184 179 N C 1.533 177.106 175.510 0.105 0.000 1.016 179 N CA 1.308 54.393 53.050 0.059 0.000 0.872 179 N CB -1.370 37.123 38.487 0.010 0.000 0.973 179 N HN 0.219 nan 8.380 nan 0.000 0.433 180 L N -0.020 121.306 121.223 0.171 0.000 2.131 180 L HA 0.034 4.318 4.340 -0.092 0.000 0.206 180 L C 2.425 179.424 176.870 0.214 0.000 1.087 180 L CA 0.917 55.883 54.840 0.211 0.000 0.767 180 L CB -0.314 41.871 42.059 0.210 0.000 0.917 180 L HN 0.104 nan 8.230 nan 0.000 0.441 181 K N 0.284 120.781 120.400 0.161 0.000 2.057 181 K HA -0.172 4.093 4.320 -0.092 0.000 0.207 181 K C 1.646 178.305 176.600 0.097 0.000 1.049 181 K CA 1.678 58.030 56.287 0.109 0.000 0.931 181 K CB -0.181 32.370 32.500 0.085 0.000 0.714 181 K HN 0.243 nan 8.250 nan 0.000 0.440 182 D N 0.470 120.923 120.400 0.088 0.000 2.144 182 D HA -0.162 4.423 4.640 -0.092 0.000 0.200 182 D C 1.574 177.910 176.300 0.061 0.000 0.978 182 D CA 0.763 54.792 54.000 0.049 0.000 0.833 182 D CB -0.309 40.496 40.800 0.008 0.000 0.961 182 D HN 0.082 nan 8.370 nan 0.000 0.470 183 F N 1.564 121.496 119.950 -0.031 0.000 2.069 183 F HA -0.167 4.305 4.527 -0.092 0.000 0.298 183 F C 1.938 177.815 175.800 0.128 0.000 1.113 183 F CA 1.294 59.281 58.000 -0.021 0.000 1.214 183 F CB -0.489 38.540 39.000 0.048 0.000 0.978 183 F HN -0.099 nan 8.300 nan 0.000 0.474 184 L N 0.001 121.276 121.223 0.086 0.000 2.079 184 L HA -0.239 4.045 4.340 -0.092 0.000 0.210 184 L C 2.726 179.631 176.870 0.059 0.000 1.081 184 L CA 1.345 56.235 54.840 0.082 0.000 0.752 184 L CB -1.266 40.872 42.059 0.133 0.000 0.896 184 L HN 0.327 nan 8.230 nan 0.000 0.433 185 A N 0.004 122.838 122.820 0.023 0.000 1.935 185 A HA -0.146 4.118 4.320 -0.092 0.000 0.214 185 A C 2.417 179.985 177.584 -0.027 0.000 1.178 185 A CA 1.030 53.074 52.037 0.012 0.000 0.640 185 A CB -0.399 18.610 19.000 0.016 0.000 0.825 185 A HN 0.365 nan 8.150 nan 0.000 0.447 186 R N -1.530 118.929 120.500 -0.069 0.000 2.092 186 R HA -0.120 4.165 4.340 -0.092 0.000 0.231 186 R C 1.850 178.154 176.300 0.006 0.000 1.119 186 R CA 1.783 57.839 56.100 -0.075 0.000 0.970 186 R CB -0.470 29.705 30.300 -0.209 0.000 0.864 186 R HN 0.423 nan 8.270 nan 0.000 0.440 187 F N 1.778 121.576 119.950 -0.252 0.000 2.113 187 F HA -0.053 4.422 4.527 -0.087 0.000 0.297 187 F C 1.826 177.425 175.800 -0.335 0.000 1.103 187 F CA 1.725 59.536 58.000 -0.315 0.000 1.248 187 F CB -0.055 38.531 39.000 -0.690 0.000 0.999 187 F HN 0.075 nan 8.300 nan 0.000 0.475 188 E N -0.384 119.728 120.200 -0.147 0.000 2.209 188 E HA -0.162 4.132 4.350 -0.092 0.000 0.196 188 E C 2.194 178.700 176.600 -0.157 0.000 0.993 188 E CA 0.879 57.188 56.400 -0.151 0.000 0.819 188 E CB -0.524 29.172 29.700 -0.008 0.000 0.745 188 E HN 0.555 nan 8.360 nan 0.000 0.477 189 G N 0.305 109.030 108.800 -0.125 0.000 2.985 189 G HA2 0.053 3.958 3.960 -0.092 0.000 0.209 189 G HA3 0.053 3.958 3.960 -0.092 0.000 0.209 189 G C 0.473 175.320 174.900 -0.088 0.000 1.165 189 G CA -0.291 44.761 45.100 -0.079 0.000 0.776 189 G HN 0.003 nan 8.290 nan 0.000 0.541 190 L N 0.846 121.966 121.223 -0.171 0.000 2.416 190 L HA 0.149 4.434 4.340 -0.092 0.000 0.272 190 L C 1.912 178.726 176.870 -0.094 0.000 1.161 190 L CA -0.562 54.204 54.840 -0.123 0.000 0.845 190 L CB 0.959 42.895 42.059 -0.205 0.000 1.119 190 L HN -0.004 nan 8.230 nan 0.000 0.464 191 K N 3.058 123.431 120.400 -0.044 0.000 2.015 191 K HA -0.240 4.025 4.320 -0.092 0.000 0.220 191 K C 1.728 178.303 176.600 -0.041 0.000 1.055 191 K CA 2.114 58.376 56.287 -0.042 0.000 0.951 191 K CB 0.009 32.484 32.500 -0.042 0.000 0.725 191 K HN 0.574 nan 8.250 nan 0.000 0.449 192 K N 0.167 120.540 120.400 -0.044 0.000 2.103 192 K HA -0.121 4.144 4.320 -0.092 0.000 0.207 192 K C 2.142 178.754 176.600 0.021 0.000 1.048 192 K CA 1.166 57.436 56.287 -0.028 0.000 0.930 192 K CB -0.158 32.291 32.500 -0.084 0.000 0.716 192 K HN 0.180 nan 8.250 nan 0.000 0.444 193 I N 1.178 121.740 120.570 -0.013 0.000 2.252 193 I HA -0.200 3.914 4.170 -0.092 0.000 0.245 193 I C 2.564 178.659 176.117 -0.036 0.000 1.102 193 I CA 1.163 62.442 61.300 -0.035 0.000 1.385 193 I CB -1.338 36.471 38.000 -0.319 0.000 1.064 193 I HN 0.126 nan 8.210 nan 0.000 0.414 194 S N 0.716 116.368 115.700 -0.080 0.000 2.359 194 S HA -0.188 4.227 4.470 -0.092 0.000 0.224 194 S C 2.219 176.782 174.600 -0.060 0.000 1.035 194 S CA 1.726 59.877 58.200 -0.081 0.000 1.018 194 S CB -0.175 62.986 63.200 -0.066 0.000 0.876 194 S HN 0.503 nan 8.310 nan 0.000 0.448 195 A N -0.026 122.784 122.820 -0.016 0.000 1.930 195 A HA -0.054 4.211 4.320 -0.092 0.000 0.217 195 A C 2.010 179.621 177.584 0.044 0.000 1.175 195 A CA 1.704 53.745 52.037 0.008 0.000 0.627 195 A CB -1.114 17.899 19.000 0.021 0.000 0.815 195 A HN 0.759 nan 8.150 nan 0.000 0.443 196 Y N 0.651 120.926 120.300 -0.042 0.000 2.145 196 Y HA -0.212 4.291 4.550 -0.078 0.000 0.286 196 Y C 2.202 178.065 175.900 -0.060 0.000 1.145 196 Y CA 2.045 60.149 58.100 0.007 0.000 1.148 196 Y CB -0.461 38.043 38.460 0.073 0.000 0.981 196 Y HN 0.290 nan 8.280 nan 0.000 0.507 197 M N -0.047 119.287 119.600 -0.443 0.000 2.346 197 M HA -0.210 4.215 4.480 -0.092 0.000 0.263 197 M C 1.487 177.468 176.300 -0.532 0.000 1.064 197 M CA 1.729 56.500 55.300 -0.883 0.000 1.083 197 M CB -0.280 31.898 32.600 -0.703 0.000 1.399 197 M HN 0.186 nan 8.290 nan 0.000 0.435 198 K N 0.032 120.275 120.400 -0.262 0.000 2.358 198 K HA 0.101 4.365 4.320 -0.092 0.000 0.197 198 K C 0.804 177.362 176.600 -0.069 0.000 1.025 198 K CA -0.059 56.152 56.287 -0.126 0.000 1.104 198 K CB 0.472 32.926 32.500 -0.077 0.000 0.855 198 K HN 0.303 nan 8.250 nan 0.000 0.531 199 S N -0.169 115.485 115.700 -0.076 0.000 2.681 199 S HA 0.085 4.500 4.470 -0.092 0.000 0.270 199 S C 1.321 175.938 174.600 0.028 0.000 1.209 199 S CA -0.393 57.810 58.200 0.006 0.000 0.988 199 S CB 1.530 64.780 63.200 0.084 0.000 1.006 199 S HN 0.129 nan 8.310 nan 0.000 0.558 200 S N 0.390 116.121 115.700 0.052 0.000 2.428 200 S HA -0.013 4.402 4.470 -0.092 0.000 0.230 200 S C 1.677 176.327 174.600 0.084 0.000 1.014 200 S CA 0.209 58.443 58.200 0.056 0.000 0.957 200 S CB -0.488 62.739 63.200 0.045 0.000 0.784 200 S HN 0.726 nan 8.310 nan 0.000 0.499 201 R N -0.198 120.381 120.500 0.131 0.000 2.148 201 R HA 0.111 4.396 4.340 -0.092 0.000 0.227 201 R C 0.302 176.727 176.300 0.208 0.000 1.103 201 R CA 0.481 56.716 56.100 0.226 0.000 0.983 201 R CB -0.275 30.275 30.300 0.418 0.000 0.874 201 R HN 0.525 nan 8.270 nan 0.000 0.451 202 Y N 1.165 121.365 120.300 -0.166 0.000 2.511 202 Y HA 0.078 4.571 4.550 -0.095 0.000 0.332 202 Y C -0.208 175.659 175.900 -0.056 0.000 1.177 202 Y CA 0.350 58.270 58.100 -0.300 0.000 1.422 202 Y CB 0.460 38.562 38.460 -0.596 0.000 1.271 202 Y HN -0.046 nan 8.280 nan 0.000 0.550 203 L N 7.070 127.978 121.223 -0.525 0.000 2.490 203 L HA 0.203 4.487 4.340 -0.092 0.000 0.256 203 L C 0.443 176.929 176.870 -0.639 0.000 1.089 203 L CA 0.053 54.657 54.840 -0.393 0.000 0.916 203 L CB 0.730 42.726 42.059 -0.105 0.000 1.188 203 L HN 0.896 nan 8.230 nan 0.000 0.476 204 S N 1.005 116.280 115.700 -0.708 0.000 2.406 204 S HA 0.140 4.555 4.470 -0.092 0.000 0.224 204 S C 0.718 175.097 174.600 -0.368 0.000 1.030 204 S CA 0.375 58.245 58.200 -0.550 0.000 0.958 204 S CB 0.206 63.290 63.200 -0.194 0.000 0.811 204 S HN 0.546 nan 8.310 nan 0.000 0.489 205 T N 2.592 116.979 114.554 -0.278 0.000 2.868 205 T HA 0.609 4.904 4.350 -0.092 0.000 0.306 205 T C -3.067 171.509 174.700 -0.206 0.000 1.224 205 T CA -1.315 60.624 62.100 -0.267 0.000 1.012 205 T CB 2.206 70.928 68.868 -0.244 0.000 1.221 205 T HN 0.119 nan 8.240 nan 0.000 0.499 206 P HA 0.418 nan 4.420 nan 0.000 0.278 206 P C 0.323 177.420 177.300 -0.338 0.000 1.258 206 P CA -0.529 62.385 63.100 -0.309 0.000 0.811 206 P CB 0.766 32.316 31.700 -0.250 0.000 1.063 207 I N -1.211 119.029 120.570 -0.551 0.000 2.852 207 I HA 0.112 4.227 4.170 -0.092 0.000 0.264 207 I C 0.927 176.843 176.117 -0.335 0.000 1.179 207 I CA 0.759 61.710 61.300 -0.582 0.000 1.480 207 I CB -1.143 36.256 38.000 -1.001 0.000 1.111 207 I HN 0.122 nan 8.210 nan 0.000 0.441 208 F N 0.686 120.488 119.950 -0.246 0.000 2.639 208 F HA 0.479 4.950 4.527 -0.093 0.000 0.339 208 F C 1.117 176.770 175.800 -0.245 0.000 1.071 208 F CA -2.091 55.765 58.000 -0.241 0.000 0.994 208 F CB 0.214 38.941 39.000 -0.456 0.000 1.341 208 F HN -0.225 nan 8.300 nan 0.000 0.498 209 S N -0.068 115.618 115.700 -0.022 0.000 2.608 209 S HA 0.191 4.606 4.470 -0.092 0.000 0.261 209 S C 0.733 175.215 174.600 -0.197 0.000 1.314 209 S CA -0.579 57.505 58.200 -0.194 0.000 0.992 209 S CB 0.663 63.662 63.200 -0.334 0.000 0.935 209 S HN 0.532 nan 8.310 nan 0.000 0.564 210 K N -0.202 120.092 120.400 -0.175 0.000 2.442 210 K HA 0.053 4.318 4.320 -0.092 0.000 0.198 210 K C 1.539 178.091 176.600 -0.080 0.000 1.044 210 K CA 0.442 56.716 56.287 -0.022 0.000 0.948 210 K CB -0.602 32.061 32.500 0.271 0.000 0.762 210 K HN 0.554 nan 8.250 nan 0.000 0.472 211 L N -0.072 120.925 121.223 -0.377 0.000 2.141 211 L HA 0.063 4.348 4.340 -0.092 0.000 0.209 211 L C 0.837 177.598 176.870 -0.182 0.000 1.094 211 L CA 0.786 55.425 54.840 -0.334 0.000 0.763 211 L CB -0.661 41.108 42.059 -0.483 0.000 0.908 211 L HN 0.104 nan 8.230 nan 0.000 0.437 212 A N -0.597 122.023 122.820 -0.333 0.000 2.364 212 A HA 0.131 4.396 4.320 -0.092 0.000 0.258 212 A C 0.889 178.319 177.584 -0.257 0.000 1.131 212 A CA 0.603 52.361 52.037 -0.465 0.000 0.800 212 A CB 0.035 18.828 19.000 -0.346 0.000 1.086 212 A HN 0.534 nan 8.150 nan 0.000 0.508 213 Q N -2.121 117.473 119.800 -0.345 0.000 2.214 213 Q HA 0.158 4.443 4.340 -0.092 0.000 0.229 213 Q C -0.666 175.254 176.000 -0.133 0.000 0.835 213 Q CA 0.034 55.683 55.803 -0.257 0.000 0.953 213 Q CB 0.726 29.263 28.738 -0.335 0.000 1.131 213 Q HN 0.689 nan 8.270 nan 0.000 0.501 214 W N 1.257 122.316 121.300 -0.401 0.000 3.259 214 W HA 0.426 5.031 4.660 -0.093 0.000 0.331 214 W C -0.342 176.058 176.519 -0.198 0.000 1.144 214 W CA -0.354 56.908 57.345 -0.138 0.000 1.227 214 W CB 1.558 31.099 29.460 0.135 0.000 1.371 214 W HN -0.007 nan 8.180 nan 0.000 0.491 215 S N 3.760 118.850 115.700 -1.016 0.000 3.628 215 S HA -0.299 4.116 4.470 -0.092 0.000 0.373 215 S C 0.567 174.805 174.600 -0.603 0.000 0.968 215 S CA 1.695 59.263 58.200 -1.053 0.000 1.215 215 S CB -1.728 60.370 63.200 -1.837 0.000 0.912 215 S HN 0.820 nan 8.310 nan 0.000 0.495 216 N N 0.136 118.626 118.700 -0.350 0.000 2.205 216 N HA 0.131 4.816 4.740 -0.092 0.000 0.201 216 N C 0.194 175.616 175.510 -0.147 0.000 1.128 216 N CA -0.438 52.487 53.050 -0.208 0.000 0.867 216 N CB 0.245 38.639 38.487 -0.155 0.000 0.996 216 N HN 0.729 nan 8.380 nan 0.000 0.503 217 K N 0.000 120.302 120.400 -0.163 0.000 2.780 217 K HA 0.000 4.265 4.320 -0.092 0.000 0.191 217 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 217 K CB 0.000 32.461 32.500 -0.064 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543