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 2eil_1_O DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.493 177.584 -0.151 0.000 1.274 2 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 2 A CB 0.000 18.867 19.000 -0.222 0.000 0.831 3 Y N -0.540 119.744 120.300 -0.026 0.000 2.534 3 Y HA 0.815 5.365 4.550 0.000 0.000 0.329 3 Y C -2.604 173.281 175.900 -0.026 0.000 1.154 3 Y CA -3.273 54.809 58.100 -0.029 0.000 1.192 3 Y CB -0.235 38.214 38.460 -0.019 0.000 1.275 3 Y HN 0.420 nan 8.280 nan 0.000 0.491 4 P HA 0.078 nan 4.420 nan 0.000 0.265 4 P C -0.297 177.058 177.300 0.092 0.000 1.193 4 P CA 0.465 63.605 63.100 0.067 0.000 0.765 4 P CB 0.256 31.993 31.700 0.063 0.000 0.823 5 M N -1.363 118.250 119.600 0.021 0.000 2.818 5 M HA -0.274 4.206 4.480 0.000 0.000 0.194 5 M C 0.266 176.577 176.300 0.018 0.000 0.586 5 M CA 0.787 56.100 55.300 0.022 0.000 0.664 5 M CB -1.252 31.379 32.600 0.051 0.000 2.418 5 M HN 0.525 nan 8.290 nan 0.000 0.517 6 Q N 0.829 120.575 119.800 -0.090 0.000 2.330 6 Q HA 0.179 4.519 4.340 0.000 0.000 0.279 6 Q C 0.749 176.680 176.000 -0.114 0.000 1.024 6 Q CA 0.096 55.783 55.803 -0.194 0.000 0.900 6 Q CB 0.711 29.030 28.738 -0.698 0.000 1.221 6 Q HN 0.614 nan 8.270 nan 0.000 0.396 7 L N 2.563 123.760 121.223 -0.044 0.000 2.362 7 L HA 0.313 4.653 4.340 0.000 0.000 0.204 7 L C 1.127 177.934 176.870 -0.104 0.000 1.060 7 L CA 0.531 55.343 54.840 -0.046 0.000 0.827 7 L CB -0.002 42.066 42.059 0.014 0.000 1.027 7 L HN 0.760 nan 8.230 nan 0.000 0.474 8 G N -1.003 107.740 108.800 -0.094 0.000 3.008 8 G HA2 0.393 4.353 3.960 0.000 0.000 0.181 8 G HA3 0.393 4.353 3.960 0.000 0.000 0.181 8 G C -0.836 173.920 174.900 -0.240 0.000 1.309 8 G CA -0.623 44.360 45.100 -0.194 0.000 1.009 8 G HN -0.161 nan 8.290 nan 0.000 0.584 9 F N 0.801 120.713 119.950 -0.065 0.000 2.450 9 F HA 0.241 4.768 4.527 0.000 0.000 0.339 9 F C 1.354 177.136 175.800 -0.030 0.000 1.146 9 F CA -0.143 57.812 58.000 -0.076 0.000 1.267 9 F CB 0.754 39.704 39.000 -0.084 0.000 1.178 9 F HN 0.211 nan 8.300 nan 0.000 0.585 10 Q N 1.145 121.069 119.800 0.207 0.000 2.421 10 Q HA 0.029 4.369 4.340 0.000 0.000 0.255 10 Q C -0.884 175.211 176.000 0.158 0.000 1.013 10 Q CA -0.530 55.362 55.803 0.148 0.000 0.895 10 Q CB 0.384 29.187 28.738 0.109 0.000 1.271 10 Q HN 0.446 nan 8.270 nan 0.000 0.460 11 D N 1.120 121.623 120.400 0.172 0.000 2.493 11 D HA 0.106 4.746 4.640 0.000 0.000 0.240 11 D C -0.496 175.834 176.300 0.049 0.000 1.142 11 D CA 0.290 54.358 54.000 0.114 0.000 0.872 11 D CB 0.478 41.350 40.800 0.120 0.000 1.173 11 D HN 0.548 nan 8.370 nan 0.000 0.467 12 A N 2.598 125.417 122.820 -0.001 0.000 2.524 12 A HA 0.191 4.511 4.320 0.000 0.000 0.250 12 A C 1.158 178.697 177.584 -0.074 0.000 1.078 12 A CA 0.138 52.139 52.037 -0.059 0.000 0.761 12 A CB 0.193 19.148 19.000 -0.075 0.000 1.012 12 A HN 0.590 nan 8.150 nan 0.000 0.500 13 T N 1.155 115.619 114.554 -0.151 0.000 2.990 13 T HA 0.147 4.497 4.350 0.000 0.000 0.249 13 T C 0.859 175.435 174.700 -0.207 0.000 1.039 13 T CA 0.884 62.834 62.100 -0.249 0.000 1.036 13 T CB -0.078 68.441 68.868 -0.582 0.000 0.994 13 T HN 0.925 nan 8.240 nan 0.000 0.489 14 S N 0.721 116.325 115.700 -0.160 0.000 2.638 14 S HA 0.518 4.988 4.470 0.000 0.000 0.302 14 S C -2.519 172.034 174.600 -0.078 0.000 1.096 14 S CA -1.519 56.610 58.200 -0.117 0.000 0.953 14 S CB 2.064 65.193 63.200 -0.119 0.000 1.107 14 S HN -0.218 nan 8.310 nan 0.000 0.503 15 P HA -0.010 nan 4.420 nan 0.000 0.217 15 P C 1.323 178.605 177.300 -0.031 0.000 1.150 15 P CA 0.587 63.670 63.100 -0.029 0.000 0.832 15 P CB 0.015 31.703 31.700 -0.020 0.000 0.787 16 I N -1.340 119.200 120.570 -0.049 0.000 2.252 16 I HA -0.178 3.992 4.170 0.000 0.000 0.245 16 I C 2.119 178.189 176.117 -0.079 0.000 1.102 16 I CA 1.650 62.916 61.300 -0.056 0.000 1.385 16 I CB -1.177 36.785 38.000 -0.064 0.000 1.064 16 I HN 0.042 nan 8.210 nan 0.000 0.414 17 M N 0.731 120.268 119.600 -0.105 0.000 2.213 17 M HA -0.186 4.294 4.480 0.000 0.000 0.263 17 M C 2.046 178.259 176.300 -0.144 0.000 1.062 17 M CA 1.642 56.852 55.300 -0.151 0.000 1.105 17 M CB -0.558 31.945 32.600 -0.161 0.000 1.385 17 M HN 0.158 nan 8.290 nan 0.000 0.417 18 E N -0.611 119.536 120.200 -0.090 0.000 2.077 18 E HA -0.249 4.101 4.350 0.000 0.000 0.193 18 E C 1.881 178.455 176.600 -0.043 0.000 0.989 18 E CA 1.368 57.723 56.400 -0.075 0.000 0.800 18 E CB -0.043 29.663 29.700 0.009 0.000 0.746 18 E HN 0.481 nan 8.360 nan 0.000 0.452 19 E N 0.629 120.845 120.200 0.026 0.000 2.085 19 E HA -0.175 4.175 4.350 0.000 0.000 0.194 19 E C 2.007 178.656 176.600 0.081 0.000 0.994 19 E CA 1.007 57.459 56.400 0.086 0.000 0.801 19 E CB -0.172 29.547 29.700 0.031 0.000 0.743 19 E HN 0.248 nan 8.360 nan 0.000 0.453 20 L N -0.267 120.949 121.223 -0.012 0.000 2.093 20 L HA -0.153 4.187 4.340 0.000 0.000 0.208 20 L C 2.455 179.328 176.870 0.004 0.000 1.085 20 L CA 0.748 55.590 54.840 0.004 0.000 0.755 20 L CB -0.442 41.516 42.059 -0.169 0.000 0.904 20 L HN 0.211 nan 8.230 nan 0.000 0.435 21 L N -0.918 120.221 121.223 -0.140 0.000 2.042 21 L HA -0.255 4.085 4.340 0.000 0.000 0.210 21 L C 2.817 179.660 176.870 -0.046 0.000 1.076 21 L CA 1.154 55.922 54.840 -0.120 0.000 0.749 21 L CB -0.758 41.153 42.059 -0.247 0.000 0.893 21 L HN 0.385 nan 8.230 nan 0.000 0.432 22 H N -1.397 117.753 119.070 0.132 0.000 2.395 22 H HA -0.171 4.385 4.556 0.000 0.000 0.299 22 H C 2.041 177.473 175.328 0.173 0.000 1.070 22 H CA 1.524 57.651 56.048 0.132 0.000 1.356 22 H CB -0.430 29.390 29.762 0.097 0.000 1.401 22 H HN 0.335 nan 8.280 nan 0.000 0.524 23 F N 1.281 121.334 119.950 0.171 0.000 2.171 23 F HA -0.212 4.315 4.527 0.000 0.000 0.300 23 F C 2.863 178.785 175.800 0.202 0.000 1.090 23 F CA 1.469 59.562 58.000 0.153 0.000 1.293 23 F CB -0.181 38.876 39.000 0.095 0.000 1.013 23 F HN 0.197 nan 8.300 nan 0.000 0.486 24 H N -0.174 118.874 119.070 -0.035 0.000 2.389 24 H HA -0.141 4.415 4.556 0.000 0.000 0.299 24 H C 1.457 176.737 175.328 -0.079 0.000 1.081 24 H CA 1.796 57.786 56.048 -0.096 0.000 1.345 24 H CB -0.197 29.691 29.762 0.209 0.000 1.393 24 H HN 0.265 nan 8.280 nan 0.000 0.520 25 D N -0.328 120.039 120.400 -0.055 0.000 2.117 25 D HA -0.154 4.486 4.640 0.000 0.000 0.197 25 D C 2.142 178.375 176.300 -0.111 0.000 0.987 25 D CA 1.380 55.337 54.000 -0.070 0.000 0.829 25 D CB -0.555 40.305 40.800 0.101 0.000 0.961 25 D HN 0.574 nan 8.370 nan 0.000 0.460 26 H N 0.199 119.178 119.070 -0.151 0.000 2.319 26 H HA -0.080 4.476 4.556 0.000 0.000 0.299 26 H C 1.773 176.950 175.328 -0.253 0.000 1.092 26 H CA 2.524 58.484 56.048 -0.147 0.000 1.302 26 H CB -0.226 29.487 29.762 -0.082 0.000 1.373 26 H HN -0.041 nan 8.280 nan 0.000 0.497 27 T N 0.929 115.190 114.554 -0.489 0.000 2.737 27 T HA -0.122 4.228 4.350 0.000 0.000 0.265 27 T C 2.015 176.435 174.700 -0.467 0.000 1.038 27 T CA 1.151 62.931 62.100 -0.534 0.000 1.144 27 T CB -0.454 68.044 68.868 -0.615 0.000 0.866 27 T HN 0.209 nan 8.240 nan 0.000 0.434 28 L N 1.051 121.938 121.223 -0.560 0.000 2.127 28 L HA 0.045 4.385 4.340 0.000 0.000 0.211 28 L C 2.317 178.949 176.870 -0.396 0.000 1.089 28 L CA 1.609 56.099 54.840 -0.583 0.000 0.757 28 L CB -0.617 41.010 42.059 -0.720 0.000 0.899 28 L HN 0.263 nan 8.230 nan 0.000 0.434 29 M N -1.285 118.170 119.600 -0.241 0.000 2.117 29 M HA -0.228 4.253 4.480 0.000 0.000 0.262 29 M C 2.191 178.438 176.300 -0.089 0.000 1.065 29 M CA 1.934 57.191 55.300 -0.073 0.000 1.114 29 M CB -0.160 32.398 32.600 -0.071 0.000 1.361 29 M HN 0.319 nan 8.290 nan 0.000 0.408 30 I N -0.473 119.975 120.570 -0.202 0.000 2.226 30 I HA -0.262 3.908 4.170 0.000 0.000 0.245 30 I C 2.224 178.273 176.117 -0.113 0.000 1.100 30 I CA 0.881 62.086 61.300 -0.158 0.000 1.374 30 I CB -0.384 37.486 38.000 -0.216 0.000 1.057 30 I HN 0.132 nan 8.210 nan 0.000 0.413 31 V N 0.548 120.353 119.914 -0.181 0.000 2.343 31 V HA -0.294 3.826 4.120 0.000 0.000 0.247 31 V C 2.238 178.287 176.094 -0.074 0.000 1.051 31 V CA 2.020 64.216 62.300 -0.174 0.000 1.036 31 V CB -0.632 31.008 31.823 -0.304 0.000 0.654 31 V HN 0.306 nan 8.190 nan 0.000 0.451 32 F N -1.237 118.664 119.950 -0.082 0.000 2.134 32 F HA -0.190 4.337 4.527 0.000 0.000 0.299 32 F C 2.294 178.065 175.800 -0.050 0.000 1.097 32 F CA 0.794 58.758 58.000 -0.061 0.000 1.264 32 F CB -0.173 38.788 39.000 -0.065 0.000 1.001 32 F HN 0.140 nan 8.300 nan 0.000 0.479 33 L N 0.554 121.862 121.223 0.143 0.000 1.989 33 L HA -0.229 4.111 4.340 0.000 0.000 0.211 33 L C 2.184 179.084 176.870 0.050 0.000 1.071 33 L CA 1.794 56.672 54.840 0.065 0.000 0.749 33 L CB -1.065 41.009 42.059 0.024 0.000 0.890 33 L HN 0.109 nan 8.230 nan 0.000 0.431 34 I N -0.888 119.700 120.570 0.030 0.000 2.226 34 I HA -0.299 3.871 4.170 0.000 0.000 0.245 34 I C 2.514 178.649 176.117 0.030 0.000 1.100 34 I CA 1.424 62.736 61.300 0.019 0.000 1.374 34 I CB -0.387 37.610 38.000 -0.005 0.000 1.057 34 I HN 0.344 nan 8.210 nan 0.000 0.413 35 S N 0.252 115.979 115.700 0.046 0.000 2.387 35 S HA -0.145 4.325 4.470 0.000 0.000 0.226 35 S C 2.101 176.740 174.600 0.066 0.000 1.026 35 S CA 1.071 59.302 58.200 0.052 0.000 0.972 35 S CB -0.669 62.573 63.200 0.069 0.000 0.814 35 S HN 0.541 nan 8.310 nan 0.000 0.477 36 S N 1.961 117.710 115.700 0.081 0.000 2.414 36 S HA 0.081 4.551 4.470 0.000 0.000 0.227 36 S C 1.800 176.453 174.600 0.088 0.000 1.022 36 S CA 0.665 58.905 58.200 0.067 0.000 0.958 36 S CB -0.739 62.481 63.200 0.033 0.000 0.797 36 S HN 0.387 nan 8.310 nan 0.000 0.493 37 L N 2.057 123.328 121.223 0.081 0.000 2.046 37 L HA 0.065 4.405 4.340 0.000 0.000 0.208 37 L C 2.408 179.344 176.870 0.110 0.000 1.077 37 L CA 1.460 56.368 54.840 0.113 0.000 0.747 37 L CB -0.798 41.307 42.059 0.078 0.000 0.896 37 L HN 0.221 nan 8.230 nan 0.000 0.432 38 V N -0.530 119.415 119.914 0.053 0.000 2.358 38 V HA -0.243 3.877 4.120 0.000 0.000 0.246 38 V C 2.485 178.588 176.094 0.015 0.000 1.047 38 V CA 1.651 63.958 62.300 0.011 0.000 1.035 38 V CB -0.594 31.220 31.823 -0.015 0.000 0.658 38 V HN 0.512 nan 8.190 nan 0.000 0.452 39 L N -0.647 120.602 121.223 0.044 0.000 2.093 39 L HA -0.170 4.170 4.340 0.000 0.000 0.208 39 L C 2.277 179.187 176.870 0.066 0.000 1.085 39 L CA 2.061 56.926 54.840 0.043 0.000 0.755 39 L CB -0.902 41.189 42.059 0.053 0.000 0.904 39 L HN 0.472 nan 8.230 nan 0.000 0.435 40 Y N 0.100 120.395 120.300 -0.009 0.000 2.114 40 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 40 Y C 2.350 178.247 175.900 -0.005 0.000 1.143 40 Y CA 1.970 60.066 58.100 -0.007 0.000 1.135 40 Y CB -0.459 37.999 38.460 -0.004 0.000 0.980 40 Y HN 0.203 nan 8.280 nan 0.000 0.499 41 I N -0.165 120.282 120.570 -0.205 0.000 2.264 41 I HA -0.347 3.823 4.170 0.000 0.000 0.248 41 I C 2.407 178.390 176.117 -0.224 0.000 1.111 41 I CA 1.459 62.593 61.300 -0.277 0.000 1.382 41 I CB -0.404 37.535 38.000 -0.101 0.000 1.060 41 I HN 0.278 nan 8.210 nan 0.000 0.418 42 I N 0.527 121.014 120.570 -0.139 0.000 2.142 42 I HA -0.323 3.847 4.170 0.000 0.000 0.240 42 I C 2.801 178.845 176.117 -0.120 0.000 1.078 42 I CA 1.944 63.182 61.300 -0.103 0.000 1.343 42 I CB -0.424 37.539 38.000 -0.061 0.000 1.046 42 I HN 0.343 nan 8.210 nan 0.000 0.405 43 S N 1.102 116.722 115.700 -0.132 0.000 2.399 43 S HA -0.198 4.272 4.470 0.000 0.000 0.231 43 S C 1.981 176.478 174.600 -0.172 0.000 1.022 43 S CA 0.952 59.084 58.200 -0.113 0.000 0.983 43 S CB -0.780 62.388 63.200 -0.052 0.000 0.803 43 S HN 0.370 nan 8.310 nan 0.000 0.480 44 L N 1.150 122.173 121.223 -0.333 0.000 2.056 44 L HA 0.092 4.432 4.340 0.000 0.000 0.207 44 L C 2.433 179.206 176.870 -0.162 0.000 1.078 44 L CA 1.783 56.431 54.840 -0.320 0.000 0.749 44 L CB -0.708 41.036 42.059 -0.524 0.000 0.901 44 L HN 0.228 nan 8.230 nan 0.000 0.433 45 M N -0.997 118.519 119.600 -0.141 0.000 2.296 45 M HA -0.110 4.370 4.480 0.000 0.000 0.265 45 M C 1.995 178.261 176.300 -0.057 0.000 1.064 45 M CA 1.396 56.649 55.300 -0.080 0.000 1.109 45 M CB -0.917 31.641 32.600 -0.070 0.000 1.396 45 M HN 0.298 nan 8.290 nan 0.000 0.430 46 L N -0.272 120.914 121.223 -0.062 0.000 2.592 46 L HA 0.044 4.384 4.340 0.000 0.000 0.227 46 L C 1.123 177.975 176.870 -0.031 0.000 1.127 46 L CA 0.374 55.190 54.840 -0.041 0.000 0.884 46 L CB -0.534 41.502 42.059 -0.039 0.000 1.065 46 L HN 0.303 nan 8.230 nan 0.000 0.457 47 T N -4.171 110.362 114.554 -0.035 0.000 3.275 47 T HA 0.189 4.539 4.350 0.000 0.000 0.265 47 T C 0.229 174.922 174.700 -0.012 0.000 0.978 47 T CA -0.331 61.757 62.100 -0.021 0.000 0.923 47 T CB 0.223 69.079 68.868 -0.019 0.000 1.126 47 T HN 0.030 nan 8.240 nan 0.000 0.538 48 T N 0.037 114.585 114.554 -0.009 0.000 2.933 48 T HA 0.412 4.762 4.350 0.000 0.000 0.305 48 T C 0.247 174.948 174.700 0.002 0.000 1.092 48 T CA -0.737 61.362 62.100 -0.001 0.000 1.008 48 T CB 1.593 70.461 68.868 0.001 0.000 1.102 48 T HN -0.106 nan 8.240 nan 0.000 0.469 49 K N 2.608 123.011 120.400 0.005 0.000 2.400 49 K HA 0.264 4.584 4.320 0.000 0.000 0.194 49 K C 0.804 177.410 176.600 0.010 0.000 1.033 49 K CA 0.114 56.404 56.287 0.006 0.000 1.021 49 K CB -0.116 32.387 32.500 0.005 0.000 0.808 49 K HN 0.588 nan 8.250 nan 0.000 0.505 50 L N 1.910 123.140 121.223 0.012 0.000 2.461 50 L HA 0.020 4.360 4.340 0.000 0.000 0.272 50 L C 0.773 177.660 176.870 0.029 0.000 1.197 50 L CA 0.253 55.103 54.840 0.017 0.000 0.836 50 L CB 0.475 42.544 42.059 0.017 0.000 1.105 50 L HN 0.122 nan 8.230 nan 0.000 0.477 51 T N -1.463 113.114 114.554 0.039 0.000 2.896 51 T HA 0.432 4.782 4.350 0.000 0.000 0.297 51 T C -0.887 173.884 174.700 0.119 0.000 1.108 51 T CA -0.741 61.398 62.100 0.064 0.000 1.004 51 T CB 1.783 70.679 68.868 0.047 0.000 1.159 51 T HN 0.768 nan 8.240 nan 0.000 0.499 52 H N 0.904 119.976 119.070 0.004 0.000 3.093 52 H HA 0.332 4.888 4.556 0.000 0.000 0.311 52 H C 0.257 175.589 175.328 0.007 0.000 1.294 52 H CA -0.464 55.587 56.048 0.005 0.000 1.628 52 H CB 0.939 30.706 29.762 0.007 0.000 1.874 52 H HN 0.896 nan 8.280 nan 0.000 0.574 53 T N 0.467 115.121 114.554 0.166 0.000 3.069 53 T HA 0.102 4.452 4.350 0.000 0.000 0.252 53 T C 1.055 175.781 174.700 0.042 0.000 1.053 53 T CA 0.221 62.353 62.100 0.054 0.000 0.964 53 T CB 0.177 69.070 68.868 0.043 0.000 1.005 53 T HN 0.409 nan 8.240 nan 0.000 0.532 54 S N 1.247 117.023 115.700 0.127 0.000 2.641 54 S HA 0.355 4.825 4.470 0.000 0.000 0.261 54 S C 0.204 174.801 174.600 -0.004 0.000 1.257 54 S CA -0.543 57.711 58.200 0.089 0.000 0.983 54 S CB 0.093 63.389 63.200 0.160 0.000 0.990 54 S HN 0.214 nan 8.310 nan 0.000 0.572 55 T N 2.373 116.936 114.554 0.015 0.000 2.853 55 T HA 0.235 4.585 4.350 0.000 0.000 0.298 55 T C -0.050 174.635 174.700 -0.025 0.000 0.978 55 T CA 0.437 62.529 62.100 -0.013 0.000 1.152 55 T CB -0.443 68.429 68.868 0.006 0.000 0.914 55 T HN 0.468 nan 8.240 nan 0.000 0.539 56 M N 3.031 122.584 119.600 -0.077 0.000 2.300 56 M HA 0.318 4.798 4.480 0.000 0.000 0.348 56 M C -0.005 176.278 176.300 -0.028 0.000 1.151 56 M CA -0.855 54.398 55.300 -0.078 0.000 1.046 56 M CB 1.330 33.842 32.600 -0.147 0.000 1.647 56 M HN 0.461 nan 8.290 nan 0.000 0.451 57 D N 1.357 121.749 120.400 -0.013 0.000 2.304 57 D HA 0.433 5.073 4.640 0.000 0.000 0.250 57 D C 0.274 176.551 176.300 -0.038 0.000 1.107 57 D CA 0.124 54.113 54.000 -0.018 0.000 0.885 57 D CB 1.496 42.287 40.800 -0.014 0.000 1.192 57 D HN 0.667 nan 8.370 nan 0.000 0.436 58 A N 3.187 125.984 122.820 -0.040 0.000 1.993 58 A HA 0.013 4.333 4.320 0.000 0.000 0.207 58 A C 1.220 178.733 177.584 -0.117 0.000 1.224 58 A CA 0.130 52.126 52.037 -0.067 0.000 0.749 58 A CB -0.307 18.688 19.000 -0.009 0.000 0.884 58 A HN 0.535 nan 8.150 nan 0.000 0.467 59 Q N 1.109 120.861 119.800 -0.080 0.000 2.903 59 Q HA 0.174 4.514 4.340 0.000 0.000 0.243 59 Q C -0.038 175.898 176.000 -0.107 0.000 1.366 59 Q CA 1.280 57.031 55.803 -0.086 0.000 0.898 59 Q CB -0.556 28.152 28.738 -0.050 0.000 1.718 59 Q HN 0.730 nan 8.270 nan 0.000 0.557 60 E N -0.670 119.429 120.200 -0.168 0.000 1.790 60 E HA -0.045 4.305 4.350 0.000 0.000 0.239 60 E C 0.592 177.040 176.600 -0.254 0.000 1.072 60 E CA 0.356 56.658 56.400 -0.164 0.000 1.530 60 E CB -0.706 28.924 29.700 -0.118 0.000 4.031 60 E HN 0.104 nan 8.360 nan 0.000 0.911 61 V N 1.572 121.254 119.914 -0.387 0.000 2.788 61 V HA -0.000 4.120 4.120 0.000 0.000 0.251 61 V C 1.515 176.966 176.094 -1.072 0.000 1.068 61 V CA 1.740 63.659 62.300 -0.635 0.000 1.090 61 V CB 0.006 31.416 31.823 -0.688 0.000 0.710 61 V HN 0.288 nan 8.190 nan 0.000 0.467 62 E N -0.267 119.407 120.200 -0.876 0.000 2.268 62 E HA -0.154 4.196 4.350 0.000 0.000 0.195 62 E C 2.070 178.430 176.600 -0.400 0.000 0.995 62 E CA 1.610 57.539 56.400 -0.785 0.000 0.836 62 E CB -0.153 29.380 29.700 -0.279 0.000 0.763 62 E HN 0.612 nan 8.360 nan 0.000 0.491 63 T N 1.584 115.963 114.554 -0.292 0.000 2.737 63 T HA -0.083 4.267 4.350 0.000 0.000 0.265 63 T C 2.100 176.741 174.700 -0.099 0.000 1.038 63 T CA 0.723 62.739 62.100 -0.139 0.000 1.144 63 T CB -0.132 68.669 68.868 -0.111 0.000 0.866 63 T HN 0.108 nan 8.240 nan 0.000 0.434 64 I N 0.576 121.055 120.570 -0.151 0.000 2.099 64 I HA -0.167 4.003 4.170 0.000 0.000 0.239 64 I C 2.050 178.230 176.117 0.104 0.000 1.066 64 I CA 1.421 62.699 61.300 -0.037 0.000 1.324 64 I CB -0.429 37.540 38.000 -0.052 0.000 1.037 64 I HN 0.514 nan 8.210 nan 0.000 0.401 65 W N 0.536 121.842 121.300 0.010 0.000 3.468 65 W HA 0.265 4.925 4.660 0.000 0.000 0.352 65 W C 0.983 177.508 176.519 0.010 0.000 1.212 65 W CA -0.209 57.142 57.345 0.010 0.000 1.770 65 W CB -1.231 28.234 29.460 0.009 0.000 1.005 65 W HN -0.187 nan 8.180 nan 0.000 0.766 66 T N -0.137 114.561 114.554 0.240 0.000 3.176 66 T HA 0.069 4.419 4.350 0.000 0.000 0.259 66 T C 1.701 176.461 174.700 0.101 0.000 0.978 66 T CA 0.290 62.487 62.100 0.161 0.000 1.050 66 T CB 0.110 69.044 68.868 0.111 0.000 1.136 66 T HN -0.073 nan 8.240 nan 0.000 0.465 67 I N 1.717 122.332 120.570 0.076 0.000 2.286 67 I HA 0.042 4.212 4.170 0.000 0.000 0.245 67 I C 2.195 178.351 176.117 0.064 0.000 1.104 67 I CA 1.056 62.389 61.300 0.056 0.000 1.397 67 I CB -1.118 36.902 38.000 0.033 0.000 1.072 67 I HN 0.201 nan 8.210 nan 0.000 0.417 68 L N 1.093 122.364 121.223 0.081 0.000 1.970 68 L HA -0.151 4.189 4.340 0.000 0.000 0.212 68 L C -0.309 176.604 176.870 0.072 0.000 1.071 68 L CA 2.529 57.416 54.840 0.078 0.000 0.751 68 L CB -1.795 40.323 42.059 0.100 0.000 0.889 68 L HN 0.117 nan 8.230 nan 0.000 0.432 69 P HA -0.164 nan 4.420 nan 0.000 0.218 69 P C 1.382 178.716 177.300 0.057 0.000 1.148 69 P CA 1.726 64.864 63.100 0.063 0.000 0.822 69 P CB -0.085 31.655 31.700 0.065 0.000 0.784 70 A N -0.593 122.263 122.820 0.061 0.000 1.902 70 A HA -0.191 4.129 4.320 0.000 0.000 0.217 70 A C 2.204 179.820 177.584 0.053 0.000 1.181 70 A CA 1.463 53.532 52.037 0.054 0.000 0.623 70 A CB -1.588 17.442 19.000 0.051 0.000 0.818 70 A HN 0.102 nan 8.150 nan 0.000 0.443 71 I N -0.427 120.175 120.570 0.053 0.000 2.179 71 I HA -0.261 3.909 4.170 0.000 0.000 0.242 71 I C 2.315 178.468 176.117 0.060 0.000 1.088 71 I CA 1.416 62.748 61.300 0.053 0.000 1.357 71 I CB -0.363 37.666 38.000 0.049 0.000 1.051 71 I HN 0.308 nan 8.210 nan 0.000 0.409 72 I N 0.579 121.183 120.570 0.056 0.000 2.208 72 I HA -0.314 3.856 4.170 0.000 0.000 0.245 72 I C 2.441 178.599 176.117 0.068 0.000 1.097 72 I CA 1.448 62.780 61.300 0.054 0.000 1.363 72 I CB -0.268 37.752 38.000 0.033 0.000 1.051 72 I HN 0.214 nan 8.210 nan 0.000 0.413 73 L N 0.160 121.421 121.223 0.065 0.000 2.093 73 L HA -0.197 4.143 4.340 0.000 0.000 0.208 73 L C 2.472 179.398 176.870 0.093 0.000 1.085 73 L CA 1.393 56.278 54.840 0.075 0.000 0.755 73 L CB -0.438 41.657 42.059 0.061 0.000 0.904 73 L HN 0.218 nan 8.230 nan 0.000 0.435 74 I N -0.711 119.908 120.570 0.082 0.000 2.394 74 I HA -0.263 3.907 4.170 0.000 0.000 0.251 74 I C 2.116 178.296 176.117 0.106 0.000 1.136 74 I CA 0.773 62.122 61.300 0.081 0.000 1.425 74 I CB -0.109 37.928 38.000 0.061 0.000 1.079 74 I HN 0.182 nan 8.210 nan 0.000 0.425 75 L N 0.067 121.366 121.223 0.127 0.000 2.362 75 L HA -0.084 4.256 4.340 0.000 0.000 0.219 75 L C 2.094 179.149 176.870 0.309 0.000 1.134 75 L CA 1.684 56.633 54.840 0.182 0.000 0.807 75 L CB -0.485 41.682 42.059 0.180 0.000 0.927 75 L HN 0.215 nan 8.230 nan 0.000 0.447 76 I N -1.950 118.785 120.570 0.276 0.000 2.810 76 I HA -0.040 4.130 4.170 0.000 0.000 0.262 76 I C 2.435 178.760 176.117 0.346 0.000 1.131 76 I CA 0.735 62.266 61.300 0.386 0.000 1.453 76 I CB -0.384 37.775 38.000 0.265 0.000 1.161 76 I HN 0.099 nan 8.210 nan 0.000 0.444 77 A N 1.200 124.138 122.820 0.197 0.000 1.933 77 A HA -0.168 4.152 4.320 0.000 0.000 0.218 77 A C 2.165 179.790 177.584 0.069 0.000 1.175 77 A CA 1.375 53.483 52.037 0.118 0.000 0.628 77 A CB -0.627 18.426 19.000 0.089 0.000 0.814 77 A HN 0.247 nan 8.150 nan 0.000 0.444 78 L N 0.332 121.600 121.223 0.075 0.000 1.956 78 L HA -0.136 4.204 4.340 0.000 0.000 0.216 78 L C -0.148 176.723 176.870 0.003 0.000 1.073 78 L CA 2.708 57.570 54.840 0.037 0.000 0.762 78 L CB -1.712 40.368 42.059 0.036 0.000 0.889 78 L HN 0.291 nan 8.230 nan 0.000 0.433 79 P HA -0.109 nan 4.420 nan 0.000 0.221 79 P C 1.881 179.025 177.300 -0.260 0.000 1.150 79 P CA 1.402 64.472 63.100 -0.050 0.000 0.800 79 P CB 0.107 31.832 31.700 0.041 0.000 0.787 80 S N -0.319 115.144 115.700 -0.394 0.000 2.368 80 S HA -0.056 4.414 4.470 0.000 0.000 0.224 80 S C 1.983 176.389 174.600 -0.324 0.000 1.029 80 S CA 0.808 58.575 58.200 -0.722 0.000 0.988 80 S CB -0.849 62.059 63.200 -0.488 0.000 0.838 80 S HN 0.030 nan 8.310 nan 0.000 0.462 81 L N 0.915 122.065 121.223 -0.121 0.000 2.179 81 L HA 0.093 4.433 4.340 0.000 0.000 0.208 81 L C 2.811 179.749 176.870 0.113 0.000 1.096 81 L CA 0.974 55.828 54.840 0.023 0.000 0.779 81 L CB -0.512 41.623 42.059 0.127 0.000 0.922 81 L HN 0.333 nan 8.230 nan 0.000 0.443 82 R N 1.253 121.769 120.500 0.027 0.000 2.073 82 R HA -0.169 4.171 4.340 0.000 0.000 0.234 82 R C 2.237 178.544 176.300 0.012 0.000 1.134 82 R CA 1.653 57.776 56.100 0.038 0.000 0.952 82 R CB -0.246 30.048 30.300 -0.010 0.000 0.850 82 R HN 0.285 nan 8.270 nan 0.000 0.433 83 I N 0.897 121.417 120.570 -0.084 0.000 2.315 83 I HA -0.249 3.921 4.170 0.000 0.000 0.248 83 I C 2.329 178.375 176.117 -0.118 0.000 1.117 83 I CA 0.495 61.729 61.300 -0.109 0.000 1.404 83 I CB -0.229 37.657 38.000 -0.190 0.000 1.071 83 I HN 0.243 nan 8.210 nan 0.000 0.419 84 L N 0.344 121.470 121.223 -0.162 0.000 2.012 84 L HA -0.246 4.094 4.340 0.000 0.000 0.210 84 L C 2.358 179.044 176.870 -0.307 0.000 1.073 84 L CA 2.082 56.768 54.840 -0.257 0.000 0.748 84 L CB -0.735 41.114 42.059 -0.349 0.000 0.891 84 L HN 0.139 nan 8.230 nan 0.000 0.431 85 Y N -1.696 118.564 120.300 -0.067 0.000 2.373 85 Y HA -0.198 4.352 4.550 0.000 0.000 0.293 85 Y C 2.558 178.430 175.900 -0.046 0.000 1.129 85 Y CA 1.481 59.551 58.100 -0.050 0.000 1.226 85 Y CB -0.273 38.161 38.460 -0.045 0.000 1.000 85 Y HN 0.206 nan 8.280 nan 0.000 0.549 86 M N -0.517 119.118 119.600 0.059 0.000 2.086 86 M HA -0.272 4.208 4.480 0.000 0.000 0.261 86 M C 1.948 178.238 176.300 -0.015 0.000 1.067 86 M CA 1.765 57.076 55.300 0.019 0.000 1.116 86 M CB -0.111 32.487 32.600 -0.003 0.000 1.348 86 M HN 0.287 nan 8.290 nan 0.000 0.407 87 M N -1.011 118.558 119.600 -0.051 0.000 2.358 87 M HA -0.196 4.284 4.480 0.000 0.000 0.264 87 M C 0.998 177.265 176.300 -0.056 0.000 1.064 87 M CA 1.363 56.626 55.300 -0.062 0.000 1.093 87 M CB -0.660 31.887 32.600 -0.088 0.000 1.401 87 M HN 0.241 nan 8.290 nan 0.000 0.440 88 D N 0.399 120.767 120.400 -0.054 0.000 2.350 88 D HA 0.022 4.662 4.640 0.000 0.000 0.213 88 D C 0.019 176.319 176.300 0.001 0.000 1.031 88 D CA 0.064 54.041 54.000 -0.038 0.000 0.861 88 D CB 0.383 41.145 40.800 -0.062 0.000 0.926 88 D HN 0.267 nan 8.370 nan 0.000 0.520 89 E N 0.259 120.466 120.200 0.012 0.000 2.467 89 E HA -0.006 4.344 4.350 0.000 0.000 0.264 89 E C 0.105 176.707 176.600 0.003 0.000 1.020 89 E CA 0.176 56.586 56.400 0.016 0.000 0.945 89 E CB 0.946 30.652 29.700 0.011 0.000 0.942 89 E HN 0.286 nan 8.360 nan 0.000 0.449 90 I N 3.306 123.879 120.570 0.005 0.000 2.471 90 I HA -0.064 4.106 4.170 0.000 0.000 0.286 90 I C 1.298 177.413 176.117 -0.004 0.000 1.079 90 I CA 0.316 61.615 61.300 -0.001 0.000 1.398 90 I CB 0.161 38.161 38.000 0.001 0.000 1.403 90 I HN 0.557 nan 8.210 nan 0.000 0.530 91 N N 4.885 123.581 118.700 -0.008 0.000 2.211 91 N HA 0.036 4.776 4.740 0.000 0.000 0.216 91 N C -0.417 175.089 175.510 -0.007 0.000 1.240 91 N CA -0.285 52.761 53.050 -0.008 0.000 0.895 91 N CB 0.347 38.827 38.487 -0.013 0.000 1.102 91 N HN 0.535 nan 8.380 nan 0.000 0.498 92 N N 2.628 121.323 118.700 -0.008 0.000 2.441 92 N HA -0.063 4.677 4.740 0.000 0.000 0.292 92 N C -2.588 172.919 175.510 -0.005 0.000 1.378 92 N CA 0.439 53.486 53.050 -0.005 0.000 0.651 92 N CB -0.219 38.268 38.487 0.001 0.000 0.926 92 N HN 0.388 nan 8.380 nan 0.000 0.517 93 P HA 0.169 nan 4.420 nan 0.000 0.272 93 P C 0.207 177.509 177.300 0.002 0.000 1.230 93 P CA -0.241 62.851 63.100 -0.013 0.000 0.788 93 P CB 0.739 32.422 31.700 -0.029 0.000 0.949 94 S N -0.083 115.623 115.700 0.011 0.000 2.503 94 S HA 0.176 4.646 4.470 0.000 0.000 0.215 94 S C 0.567 175.202 174.600 0.059 0.000 1.003 94 S CA 0.065 58.291 58.200 0.044 0.000 0.910 94 S CB -0.217 63.014 63.200 0.052 0.000 0.790 94 S HN 0.444 nan 8.310 nan 0.000 0.514 95 L N 0.850 122.085 121.223 0.020 0.000 2.466 95 L HA 0.607 4.947 4.340 0.000 0.000 0.258 95 L C -1.627 175.224 176.870 -0.031 0.000 0.973 95 L CA 0.047 54.901 54.840 0.024 0.000 0.826 95 L CB 2.097 44.186 42.059 0.049 0.000 1.372 95 L HN -0.169 nan 8.230 nan 0.000 0.409 96 T N 3.332 117.858 114.554 -0.047 0.000 2.841 96 T HA 0.766 5.116 4.350 0.000 0.000 0.285 96 T C -1.137 173.484 174.700 -0.132 0.000 0.991 96 T CA -0.383 61.661 62.100 -0.093 0.000 0.966 96 T CB 1.515 70.329 68.868 -0.090 0.000 0.962 96 T HN 0.418 nan 8.240 nan 0.000 0.438 97 V N 3.660 123.445 119.914 -0.215 0.000 2.735 97 V HA 0.575 4.695 4.120 0.000 0.000 0.310 97 V C -0.342 175.567 176.094 -0.307 0.000 1.061 97 V CA -1.063 61.026 62.300 -0.352 0.000 0.913 97 V CB 2.290 33.778 31.823 -0.559 0.000 1.005 97 V HN 0.710 nan 8.190 nan 0.000 0.428 98 K N 1.132 121.364 120.400 -0.281 0.000 2.259 98 K HA 0.763 5.083 4.320 0.000 0.000 0.249 98 K C -0.751 175.658 176.600 -0.317 0.000 0.942 98 K CA -0.535 55.591 56.287 -0.268 0.000 0.816 98 K CB 2.148 34.539 32.500 -0.182 0.000 1.155 98 K HN 0.728 nan 8.250 nan 0.000 0.428 99 T N 2.156 116.457 114.554 -0.421 0.000 2.921 99 T HA 0.510 4.860 4.350 0.000 0.000 0.297 99 T C -1.327 173.162 174.700 -0.352 0.000 1.013 99 T CA -0.825 60.934 62.100 -0.567 0.000 0.990 99 T CB 0.648 68.970 68.868 -0.910 0.000 1.023 99 T HN 0.309 nan 8.240 nan 0.000 0.447 100 M N 3.564 122.988 119.600 -0.293 0.000 2.311 100 M HA 0.457 4.937 4.480 0.000 0.000 0.325 100 M C 0.698 176.738 176.300 -0.433 0.000 1.061 100 M CA -0.654 54.458 55.300 -0.313 0.000 0.957 100 M CB 1.129 33.523 32.600 -0.343 0.000 1.646 100 M HN 0.793 nan 8.290 nan 0.000 0.434 101 G N 2.827 111.333 108.800 -0.491 0.000 2.444 101 G HA2 0.587 4.547 3.960 0.000 0.000 0.268 101 G HA3 0.587 4.547 3.960 0.000 0.000 0.268 101 G C -0.607 173.504 174.900 -1.317 0.000 1.203 101 G CA -0.170 44.312 45.100 -1.029 0.000 0.835 101 G HN 0.780 nan 8.290 nan 0.000 0.543 102 H N 0.060 118.323 119.070 -1.344 0.000 3.008 102 H HA 0.260 4.816 4.556 0.000 0.000 0.354 102 H C -0.813 173.884 175.328 -1.052 0.000 1.252 102 H CA -0.617 54.803 56.048 -1.046 0.000 1.117 102 H CB 1.911 30.842 29.762 -1.385 0.000 1.857 102 H HN 0.425 nan 8.280 nan 0.000 0.547 103 Q N 1.317 120.711 119.800 -0.676 0.000 2.406 103 Q HA 0.146 4.486 4.340 0.000 0.000 0.242 103 Q C -0.796 174.890 176.000 -0.525 0.000 1.036 103 Q CA -0.111 54.924 55.803 -1.281 0.000 0.904 103 Q CB 1.198 28.895 28.738 -1.734 0.000 1.244 103 Q HN 0.361 nan 8.270 nan 0.000 0.478 104 W N 5.181 126.592 121.300 0.184 0.000 2.481 104 W HA 0.226 4.886 4.660 0.000 0.000 0.285 104 W C -1.062 175.468 176.519 0.020 0.000 1.017 104 W CA -0.580 56.780 57.345 0.025 0.000 1.499 104 W CB 0.636 30.195 29.460 0.166 0.000 1.381 104 W HN 0.585 nan 8.180 nan 0.000 0.390 105 Y N -0.628 119.485 120.300 -0.311 0.000 2.779 105 Y HA 0.639 5.189 4.550 -0.000 0.000 0.340 105 Y C -1.840 173.768 175.900 -0.487 0.000 1.252 105 Y CA -2.496 55.356 58.100 -0.412 0.000 1.072 105 Y CB 0.576 38.505 38.460 -0.884 0.000 1.343 105 Y HN 0.031 nan 8.280 nan 0.000 0.450 106 W N 1.611 122.907 121.300 -0.006 0.000 2.666 106 W HA 0.750 5.410 4.660 0.000 0.000 0.334 106 W C -0.632 175.845 176.519 -0.071 0.000 1.051 106 W CA -0.617 56.656 57.345 -0.121 0.000 1.224 106 W CB 2.390 31.841 29.460 -0.016 0.000 1.405 106 W HN 0.707 nan 8.180 nan 0.000 0.513 107 S N 1.178 116.867 115.700 -0.018 0.000 2.532 107 S HA 0.741 5.211 4.470 0.000 0.000 0.301 107 S C -1.441 172.841 174.600 -0.529 0.000 1.083 107 S CA -0.787 57.387 58.200 -0.044 0.000 1.025 107 S CB 1.340 64.647 63.200 0.179 0.000 1.056 107 S HN 0.391 nan 8.310 nan 0.000 0.494 108 Y N -0.010 120.139 120.300 -0.252 0.000 2.536 108 Y HA 0.607 5.157 4.550 0.000 0.000 0.347 108 Y C 0.039 175.801 175.900 -0.230 0.000 1.000 108 Y CA -0.852 57.042 58.100 -0.343 0.000 1.051 108 Y CB 2.126 40.276 38.460 -0.517 0.000 1.259 108 Y HN 0.711 nan 8.280 nan 0.000 0.468 109 E N 1.844 122.047 120.200 0.005 0.000 2.274 109 E HA 0.293 4.643 4.350 0.000 0.000 0.269 109 E C -1.969 174.702 176.600 0.119 0.000 0.891 109 E CA -0.740 55.727 56.400 0.112 0.000 0.784 109 E CB 1.808 31.520 29.700 0.020 0.000 1.225 109 E HN 0.571 nan 8.360 nan 0.000 0.412 110 Y N 1.396 121.779 120.300 0.138 0.000 2.712 110 Y HA 0.195 4.745 4.550 -0.000 0.000 0.328 110 Y C 0.822 176.777 175.900 0.092 0.000 0.995 110 Y CA -0.755 57.441 58.100 0.161 0.000 1.283 110 Y CB 1.253 39.896 38.460 0.305 0.000 1.092 110 Y HN 0.482 nan 8.280 nan 0.000 0.519 111 T N -3.412 111.227 114.554 0.141 0.000 3.269 111 T HA 0.102 4.452 4.350 0.000 0.000 0.269 111 T C 0.527 175.216 174.700 -0.019 0.000 0.993 111 T CA -0.381 61.762 62.100 0.071 0.000 0.909 111 T CB -0.006 68.890 68.868 0.047 0.000 1.115 111 T HN 0.321 nan 8.240 nan 0.000 0.543 112 D N 1.194 121.530 120.400 -0.108 0.000 2.117 112 D HA 0.004 4.644 4.640 0.000 0.000 0.198 112 D C 0.841 176.895 176.300 -0.410 0.000 0.982 112 D CA 1.546 55.332 54.000 -0.357 0.000 0.828 112 D CB 0.091 40.502 40.800 -0.648 0.000 0.967 112 D HN 0.592 nan 8.370 nan 0.000 0.464 113 Y N -0.000 120.349 120.300 0.083 0.000 2.740 113 Y HA 0.263 4.813 4.550 -0.000 0.000 0.257 113 Y C 1.153 177.075 175.900 0.037 0.000 1.064 113 Y CA -0.333 57.798 58.100 0.051 0.000 1.351 113 Y CB -0.068 38.417 38.460 0.042 0.000 1.439 113 Y HN -0.305 nan 8.280 nan 0.000 0.488 114 E N 1.115 121.449 120.200 0.223 0.000 2.254 114 E HA 0.174 4.524 4.350 0.000 0.000 0.261 114 E C -1.121 175.536 176.600 0.095 0.000 1.051 114 E CA -0.326 56.142 56.400 0.114 0.000 0.902 114 E CB 0.904 30.641 29.700 0.061 0.000 1.168 114 E HN 0.132 nan 8.360 nan 0.000 0.423 115 D N 1.220 121.661 120.400 0.069 0.000 2.639 115 D HA 0.177 4.817 4.640 0.000 0.000 0.233 115 D C -0.749 175.605 176.300 0.090 0.000 1.161 115 D CA -0.325 53.721 54.000 0.077 0.000 1.003 115 D CB -0.189 40.646 40.800 0.059 0.000 1.034 115 D HN 0.011 nan 8.370 nan 0.000 0.514 116 L N 1.971 123.269 121.223 0.124 0.000 2.305 116 L HA 0.619 4.959 4.340 0.000 0.000 0.281 116 L C -0.272 176.760 176.870 0.271 0.000 1.085 116 L CA -0.138 54.792 54.840 0.150 0.000 0.813 116 L CB 0.793 42.892 42.059 0.067 0.000 1.157 116 L HN 0.223 nan 8.230 nan 0.000 0.436 117 S N 4.297 120.179 115.700 0.303 0.000 2.543 117 S HA 0.840 5.310 4.470 0.000 0.000 0.274 117 S C -0.996 173.858 174.600 0.425 0.000 1.149 117 S CA -0.712 57.663 58.200 0.293 0.000 0.866 117 S CB 0.883 64.185 63.200 0.171 0.000 1.111 117 S HN 0.919 nan 8.310 nan 0.000 0.457 118 F N -0.878 119.256 119.950 0.306 0.000 2.693 118 F HA 0.786 5.313 4.527 -0.000 0.000 0.309 118 F C -1.393 174.616 175.800 0.348 0.000 1.129 118 F CA -1.010 57.165 58.000 0.291 0.000 0.948 118 F CB 0.329 39.511 39.000 0.304 0.000 1.315 118 F HN 0.430 nan 8.300 nan 0.000 0.447 119 D N 0.605 121.325 120.400 0.533 0.000 2.294 119 D HA 0.469 5.109 4.640 0.000 0.000 0.250 119 D C -0.983 175.691 176.300 0.624 0.000 1.058 119 D CA -0.334 53.935 54.000 0.449 0.000 0.950 119 D CB 1.868 42.824 40.800 0.260 0.000 1.158 119 D HN 0.578 nan 8.370 nan 0.000 0.453 120 S N 0.861 116.882 115.700 0.535 0.000 2.746 120 S HA 0.381 4.851 4.470 0.000 0.000 0.273 120 S C -1.550 173.293 174.600 0.404 0.000 1.172 120 S CA -0.589 57.963 58.200 0.586 0.000 1.116 120 S CB -0.322 63.356 63.200 0.796 0.000 1.057 120 S HN 0.254 nan 8.310 nan 0.000 0.483 121 Y N 2.503 123.002 120.300 0.331 0.000 2.496 121 Y HA 0.484 5.034 4.550 0.000 0.000 0.331 121 Y C 0.630 176.681 175.900 0.251 0.000 1.140 121 Y CA -1.046 57.220 58.100 0.277 0.000 1.166 121 Y CB 1.295 39.844 38.460 0.148 0.000 1.249 121 Y HN 0.528 nan 8.280 nan 0.000 0.479 122 M N 3.447 123.301 119.600 0.424 0.000 2.228 122 M HA 0.225 4.705 4.480 0.000 0.000 0.351 122 M C -0.993 175.451 176.300 0.241 0.000 1.233 122 M CA -0.365 55.124 55.300 0.315 0.000 1.129 122 M CB 0.264 33.050 32.600 0.311 0.000 1.604 122 M HN 0.446 nan 8.290 nan 0.000 0.457 123 I N 7.444 128.127 120.570 0.188 0.000 2.436 123 I HA 0.211 4.381 4.170 0.000 0.000 0.289 123 I C -2.001 174.171 176.117 0.091 0.000 1.083 123 I CA -2.097 59.279 61.300 0.125 0.000 1.372 123 I CB -0.072 37.993 38.000 0.108 0.000 1.408 123 I HN 0.488 nan 8.210 nan 0.000 0.516 124 P HA 0.058 nan 4.420 nan 0.000 0.267 124 P C 1.024 178.329 177.300 0.009 0.000 1.200 124 P CA 0.152 63.258 63.100 0.011 0.000 0.772 124 P CB 0.493 32.186 31.700 -0.012 0.000 0.855 125 T N 0.331 114.878 114.554 -0.011 0.000 2.759 125 T HA -0.188 4.162 4.350 0.000 0.000 0.269 125 T C 1.793 176.490 174.700 -0.004 0.000 1.042 125 T CA 2.103 64.201 62.100 -0.003 0.000 1.140 125 T CB -0.697 68.162 68.868 -0.016 0.000 0.864 125 T HN 0.611 nan 8.240 nan 0.000 0.455 126 S N 1.564 117.255 115.700 -0.015 0.000 2.447 126 S HA -0.081 4.389 4.470 0.000 0.000 0.233 126 S C 1.448 176.045 174.600 -0.005 0.000 1.006 126 S CA 0.836 59.028 58.200 -0.013 0.000 0.957 126 S CB -0.299 62.889 63.200 -0.021 0.000 0.773 126 S HN 0.655 nan 8.310 nan 0.000 0.507 127 E N 0.405 120.606 120.200 0.002 0.000 2.501 127 E HA 0.337 4.687 4.350 0.000 0.000 0.200 127 E C -0.533 176.078 176.600 0.018 0.000 1.016 127 E CA -0.337 56.068 56.400 0.008 0.000 0.921 127 E CB 0.306 30.011 29.700 0.008 0.000 1.034 127 E HN 0.483 nan 8.360 nan 0.000 0.468 128 L N 2.101 123.336 121.223 0.020 0.000 2.416 128 L HA 0.107 4.447 4.340 0.000 0.000 0.272 128 L C 0.385 177.267 176.870 0.020 0.000 1.161 128 L CA 0.147 55.003 54.840 0.026 0.000 0.845 128 L CB 0.458 42.533 42.059 0.026 0.000 1.119 128 L HN -0.100 nan 8.230 nan 0.000 0.464 129 K N 4.077 124.491 120.400 0.023 0.000 2.185 129 K HA 0.282 4.602 4.320 0.000 0.000 0.271 129 K C -2.283 174.326 176.600 0.014 0.000 1.013 129 K CA -1.617 54.681 56.287 0.017 0.000 0.943 129 K CB 0.291 32.803 32.500 0.019 0.000 0.998 129 K HN 0.267 nan 8.250 nan 0.000 0.468 130 P HA -0.099 nan 4.420 nan 0.000 0.261 130 P C 0.466 177.770 177.300 0.006 0.000 1.173 130 P CA 1.145 64.249 63.100 0.006 0.000 0.760 130 P CB 0.418 32.121 31.700 0.004 0.000 0.783 131 G N 1.693 110.495 108.800 0.003 0.000 2.175 131 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 131 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 131 G C 0.049 174.949 174.900 -0.000 0.000 0.982 131 G CA -0.344 44.756 45.100 -0.001 0.000 0.641 131 G HN 0.546 nan 8.290 nan 0.000 0.527 132 E N -0.110 120.095 120.200 0.008 0.000 2.313 132 E HA 0.539 4.889 4.350 0.000 0.000 0.272 132 E C 0.417 177.018 176.600 0.002 0.000 1.038 132 E CA -0.700 55.709 56.400 0.016 0.000 0.863 132 E CB 1.056 30.778 29.700 0.037 0.000 1.060 132 E HN 0.301 nan 8.360 nan 0.000 0.402 133 L N 2.941 124.156 121.223 -0.013 0.000 2.313 133 L HA 0.248 4.588 4.340 0.000 0.000 0.282 133 L C 0.836 177.708 176.870 0.003 0.000 1.092 133 L CA -0.177 54.637 54.840 -0.044 0.000 0.831 133 L CB 0.218 42.180 42.059 -0.161 0.000 1.159 133 L HN 0.319 nan 8.230 nan 0.000 0.442 134 R N 3.919 124.423 120.500 0.007 0.000 2.522 134 R HA 0.114 4.454 4.340 0.000 0.000 0.284 134 R C 0.757 177.095 176.300 0.063 0.000 1.032 134 R CA 0.116 56.238 56.100 0.037 0.000 1.049 134 R CB 0.253 30.570 30.300 0.029 0.000 0.956 134 R HN 0.759 nan 8.270 nan 0.000 0.422 135 L N 2.633 123.923 121.223 0.112 0.000 5.081 135 L HA -0.350 3.990 4.340 0.000 0.000 0.423 135 L C 0.709 177.682 176.870 0.171 0.000 1.019 135 L CA 0.752 55.697 54.840 0.175 0.000 1.223 135 L CB -1.225 40.943 42.059 0.183 0.000 1.940 135 L HN 0.726 nan 8.230 nan 0.000 0.675 136 L N -1.163 120.148 121.223 0.146 0.000 2.609 136 L HA 0.219 4.559 4.340 0.000 0.000 0.230 136 L C 1.210 178.301 176.870 0.369 0.000 1.064 136 L CA -0.040 54.933 54.840 0.221 0.000 0.873 136 L CB 0.201 42.289 42.059 0.049 0.000 1.139 136 L HN 0.114 nan 8.230 nan 0.000 0.490 137 E N 1.718 122.088 120.200 0.283 0.000 2.366 137 E HA 0.317 4.667 4.350 0.000 0.000 0.266 137 E C -0.355 176.379 176.600 0.224 0.000 1.051 137 E CA -0.017 56.549 56.400 0.276 0.000 0.884 137 E CB 2.128 31.941 29.700 0.189 0.000 1.006 137 E HN -0.049 nan 8.360 nan 0.000 0.417 138 V N -1.314 118.714 119.914 0.190 0.000 3.001 138 V HA 0.259 4.379 4.120 0.000 0.000 0.314 138 V C 0.707 176.909 176.094 0.178 0.000 1.099 138 V CA -0.831 61.599 62.300 0.217 0.000 0.989 138 V CB 1.825 33.800 31.823 0.254 0.000 1.040 138 V HN 0.562 nan 8.190 nan 0.000 0.434 139 D N 1.298 121.825 120.400 0.211 0.000 2.097 139 D HA -0.088 4.552 4.640 0.000 0.000 0.197 139 D C 0.362 176.743 176.300 0.134 0.000 0.984 139 D CA 1.224 55.319 54.000 0.159 0.000 0.826 139 D CB -0.406 40.493 40.800 0.165 0.000 0.973 139 D HN 0.543 nan 8.370 nan 0.000 0.460 140 N N 0.685 119.503 118.700 0.198 0.000 2.479 140 N HA 0.269 5.009 4.740 0.000 0.000 0.261 140 N C -0.503 175.109 175.510 0.169 0.000 0.979 140 N CA -0.435 52.689 53.050 0.123 0.000 0.930 140 N CB 1.887 40.453 38.487 0.131 0.000 1.172 140 N HN 0.105 nan 8.380 nan 0.000 0.499 141 R N 0.201 120.710 120.500 0.014 0.000 2.577 141 R HA 0.406 4.746 4.340 0.000 0.000 0.269 141 R C -0.028 176.252 176.300 -0.033 0.000 1.084 141 R CA -0.653 55.427 56.100 -0.032 0.000 1.163 141 R CB 0.911 31.135 30.300 -0.127 0.000 1.100 141 R HN 0.166 nan 8.270 nan 0.000 0.547 142 V N 3.022 122.866 119.914 -0.116 0.000 2.299 142 V HA 0.082 4.202 4.120 0.000 0.000 0.255 142 V C 0.133 176.149 176.094 -0.130 0.000 1.100 142 V CA -0.457 61.774 62.300 -0.115 0.000 0.938 142 V CB 0.628 32.257 31.823 -0.323 0.000 1.139 142 V HN 0.423 nan 8.190 nan 0.000 0.490 143 V N 7.254 126.976 119.914 -0.321 0.000 2.521 143 V HA 0.304 4.424 4.120 0.000 0.000 0.286 143 V C 0.140 176.169 176.094 -0.109 0.000 1.034 143 V CA 0.286 62.294 62.300 -0.487 0.000 1.045 143 V CB 0.720 31.690 31.823 -1.421 0.000 0.974 143 V HN 0.624 nan 8.190 nan 0.000 0.480 144 L N 6.911 128.091 121.223 -0.071 0.000 2.424 144 L HA 0.569 4.909 4.340 0.000 0.000 0.258 144 L C -2.634 174.085 176.870 -0.252 0.000 0.995 144 L CA -1.896 52.826 54.840 -0.196 0.000 0.821 144 L CB 3.282 45.270 42.059 -0.118 0.000 1.383 144 L HN 0.377 nan 8.230 nan 0.000 0.410 145 P HA 0.187 nan 4.420 nan 0.000 0.287 145 P C -0.895 176.339 177.300 -0.109 0.000 1.281 145 P CA -0.529 62.430 63.100 -0.234 0.000 0.781 145 P CB 1.100 32.603 31.700 -0.329 0.000 0.903 146 M N 0.672 120.258 119.600 -0.022 0.000 2.198 146 M HA 0.258 4.738 4.480 0.000 0.000 0.315 146 M C 0.326 176.622 176.300 -0.007 0.000 1.134 146 M CA 0.194 55.489 55.300 -0.009 0.000 1.171 146 M CB -0.160 32.453 32.600 0.022 0.000 1.413 146 M HN 0.351 nan 8.290 nan 0.000 0.467 147 E N -0.573 119.620 120.200 -0.012 0.000 2.539 147 E HA -0.174 4.176 4.350 0.000 0.000 0.253 147 E C -1.111 175.483 176.600 -0.009 0.000 1.145 147 E CA 0.678 57.074 56.400 -0.008 0.000 0.738 147 E CB -1.293 28.412 29.700 0.009 0.000 1.308 147 E HN 0.616 nan 8.360 nan 0.000 0.409 148 M N -0.091 119.494 119.600 -0.026 0.000 2.457 148 M HA 0.243 4.723 4.480 0.000 0.000 0.300 148 M C -0.021 176.256 176.300 -0.038 0.000 1.141 148 M CA -0.586 54.698 55.300 -0.026 0.000 0.901 148 M CB 2.074 34.652 32.600 -0.036 0.000 1.687 148 M HN -0.221 nan 8.290 nan 0.000 0.449 149 T N 3.994 118.533 114.554 -0.027 0.000 2.738 149 T HA 0.517 4.867 4.350 0.000 0.000 0.293 149 T C 0.104 174.780 174.700 -0.039 0.000 0.913 149 T CA -0.017 62.064 62.100 -0.031 0.000 1.103 149 T CB -0.303 68.553 68.868 -0.021 0.000 0.880 149 T HN 0.389 nan 8.240 nan 0.000 0.526 150 I N 2.862 123.400 120.570 -0.054 0.000 2.493 150 I HA 0.461 4.631 4.170 0.000 0.000 0.298 150 I C 0.498 176.572 176.117 -0.071 0.000 0.998 150 I CA -1.032 60.227 61.300 -0.068 0.000 1.137 150 I CB 1.812 39.759 38.000 -0.089 0.000 1.310 150 I HN 0.364 nan 8.210 nan 0.000 0.445 151 R N 6.616 127.067 120.500 -0.081 0.000 2.255 151 R HA 0.493 4.833 4.340 0.000 0.000 0.326 151 R C -1.151 175.066 176.300 -0.139 0.000 0.986 151 R CA -0.604 55.441 56.100 -0.093 0.000 0.847 151 R CB 0.869 31.121 30.300 -0.080 0.000 1.111 151 R HN 0.530 nan 8.270 nan 0.000 0.452 152 M N 5.925 125.428 119.600 -0.160 0.000 2.238 152 M HA 0.356 4.836 4.480 0.000 0.000 0.350 152 M C -0.860 175.291 176.300 -0.247 0.000 1.138 152 M CA -0.694 54.450 55.300 -0.261 0.000 1.040 152 M CB 1.557 33.950 32.600 -0.344 0.000 1.639 152 M HN 0.564 nan 8.290 nan 0.000 0.451 153 L N 3.720 124.778 121.223 -0.276 0.000 2.341 153 L HA 0.697 5.037 4.340 0.000 0.000 0.278 153 L C -0.736 175.965 176.870 -0.281 0.000 1.005 153 L CA -0.872 53.835 54.840 -0.221 0.000 0.818 153 L CB 1.962 43.920 42.059 -0.169 0.000 1.259 153 L HN 0.334 nan 8.230 nan 0.000 0.418 154 V N 1.777 121.556 119.914 -0.225 0.000 2.604 154 V HA 0.740 4.860 4.120 0.000 0.000 0.305 154 V C -0.190 175.834 176.094 -0.117 0.000 1.043 154 V CA -0.330 61.842 62.300 -0.214 0.000 0.888 154 V CB 1.781 33.504 31.823 -0.167 0.000 0.995 154 V HN 0.851 nan 8.190 nan 0.000 0.429 155 S N 2.264 117.900 115.700 -0.106 0.000 2.790 155 S HA 0.842 5.312 4.470 0.000 0.000 0.292 155 S C -1.053 173.486 174.600 -0.102 0.000 1.197 155 S CA 0.053 58.200 58.200 -0.088 0.000 0.851 155 S CB 2.069 65.204 63.200 -0.108 0.000 1.217 155 S HN 1.125 nan 8.310 nan 0.000 0.526 156 S N -0.488 115.134 115.700 -0.132 0.000 2.579 156 S HA 0.555 5.025 4.470 0.000 0.000 0.272 156 S C -0.915 173.547 174.600 -0.230 0.000 1.141 156 S CA -0.417 57.663 58.200 -0.200 0.000 0.843 156 S CB 1.770 64.927 63.200 -0.073 0.000 1.122 156 S HN 0.706 nan 8.310 nan 0.000 0.468 157 E N 0.726 120.724 120.200 -0.337 0.000 2.538 157 E HA 0.168 4.518 4.350 0.000 0.000 0.207 157 E C -0.552 175.954 176.600 -0.158 0.000 1.002 157 E CA 0.185 56.450 56.400 -0.224 0.000 0.952 157 E CB 0.458 30.035 29.700 -0.205 0.000 1.031 157 E HN 0.744 nan 8.360 nan 0.000 0.476 158 D N -1.241 119.059 120.400 -0.166 0.000 2.640 158 D HA 0.007 4.647 4.640 0.000 0.000 0.120 158 D C 0.655 176.864 176.300 -0.152 0.000 1.354 158 D CA -0.159 53.756 54.000 -0.141 0.000 1.528 158 D CB -0.124 40.581 40.800 -0.159 0.000 1.963 158 D HN -0.069 nan 8.370 nan 0.000 0.191 159 V N -0.551 119.238 119.914 -0.209 0.000 3.610 159 V HA 0.529 4.649 4.120 0.000 0.000 0.285 159 V C 0.451 176.333 176.094 -0.355 0.000 1.012 159 V CA -1.124 61.017 62.300 -0.266 0.000 0.975 159 V CB 0.085 31.724 31.823 -0.306 0.000 1.247 159 V HN 0.346 nan 8.190 nan 0.000 0.424 160 L N 1.570 122.586 121.223 -0.345 0.000 2.417 160 L HA 0.508 4.848 4.340 0.000 0.000 0.268 160 L C 0.266 176.814 176.870 -0.535 0.000 1.158 160 L CA -0.016 54.651 54.840 -0.288 0.000 0.819 160 L CB 0.188 42.146 42.059 -0.168 0.000 1.112 160 L HN 0.761 nan 8.230 nan 0.000 0.458 161 H N 0.398 119.444 119.070 -0.040 0.000 2.942 161 H HA 0.457 5.013 4.556 0.000 0.000 0.316 161 H C -1.248 174.204 175.328 0.206 0.000 1.323 161 H CA -0.719 55.348 56.048 0.031 0.000 1.144 161 H CB 2.247 31.903 29.762 -0.176 0.000 1.866 161 H HN 0.429 nan 8.280 nan 0.000 0.545 162 S N 0.341 116.366 115.700 0.542 0.000 2.649 162 S HA 0.180 4.650 4.470 0.000 0.000 0.274 162 S C -1.860 173.056 174.600 0.526 0.000 1.176 162 S CA -0.644 57.821 58.200 0.442 0.000 0.988 162 S CB 0.555 63.905 63.200 0.251 0.000 1.071 162 S HN 0.489 nan 8.310 nan 0.000 0.478 163 W N 5.769 127.147 121.300 0.130 0.000 2.387 163 W HA 0.651 5.311 4.660 0.000 0.000 0.310 163 W C -0.153 176.281 176.519 -0.142 0.000 1.181 163 W CA 0.001 57.188 57.345 -0.264 0.000 1.333 163 W CB 0.520 29.688 29.460 -0.487 0.000 1.286 163 W HN 0.812 nan 8.180 nan 0.000 0.455 164 A N 4.343 126.929 122.820 -0.390 0.000 2.401 164 A HA 0.825 5.145 4.320 0.000 0.000 0.310 164 A C -1.701 175.575 177.584 -0.514 0.000 1.075 164 A CA -0.738 51.108 52.037 -0.318 0.000 0.746 164 A CB 1.839 20.772 19.000 -0.111 0.000 1.277 164 A HN 0.377 nan 8.150 nan 0.000 0.425 165 V N 3.853 123.546 119.914 -0.369 0.000 2.538 165 V HA 0.222 4.342 4.120 0.000 0.000 0.265 165 V C -2.093 173.913 176.094 -0.146 0.000 0.977 165 V CA -0.756 61.365 62.300 -0.298 0.000 0.852 165 V CB 1.314 32.916 31.823 -0.369 0.000 1.058 165 V HN 0.749 nan 8.190 nan 0.000 0.462 166 P HA -0.202 nan 4.420 nan 0.000 0.216 166 P C 1.873 179.147 177.300 -0.044 0.000 1.157 166 P CA 2.141 65.219 63.100 -0.036 0.000 0.880 166 P CB 0.194 31.902 31.700 0.012 0.000 0.791 167 S N -1.331 114.357 115.700 -0.020 0.000 2.442 167 S HA -0.102 4.368 4.470 0.000 0.000 0.236 167 S C 1.697 176.213 174.600 -0.140 0.000 1.007 167 S CA 1.090 59.265 58.200 -0.041 0.000 0.965 167 S CB -1.334 61.894 63.200 0.046 0.000 0.773 167 S HN 0.124 nan 8.310 nan 0.000 0.504 168 L N 0.628 121.760 121.223 -0.153 0.000 2.616 168 L HA 0.358 4.698 4.340 0.000 0.000 0.229 168 L C 1.521 178.315 176.870 -0.127 0.000 1.110 168 L CA 0.266 55.008 54.840 -0.165 0.000 0.884 168 L CB -0.277 41.686 42.059 -0.159 0.000 1.115 168 L HN 0.535 nan 8.230 nan 0.000 0.481 169 G N 1.344 110.069 108.800 -0.124 0.000 2.225 169 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 169 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 169 G C -0.219 174.632 174.900 -0.082 0.000 1.060 169 G CA -0.099 44.926 45.100 -0.123 0.000 0.833 169 G HN 0.203 nan 8.290 nan 0.000 0.498 170 L N -0.812 120.369 121.223 -0.069 0.000 2.346 170 L HA 0.867 5.207 4.340 0.000 0.000 0.274 170 L C 0.217 177.074 176.870 -0.021 0.000 1.007 170 L CA -1.008 53.817 54.840 -0.024 0.000 0.818 170 L CB 2.476 44.545 42.059 0.016 0.000 1.284 170 L HN 0.170 nan 8.230 nan 0.000 0.424 171 K N 1.594 122.013 120.400 0.032 0.000 2.579 171 K HA 0.352 4.672 4.320 0.000 0.000 0.283 171 K C -1.769 174.882 176.600 0.084 0.000 1.069 171 K CA -0.232 56.087 56.287 0.054 0.000 0.977 171 K CB 1.729 34.247 32.500 0.031 0.000 1.334 171 K HN 0.622 nan 8.250 nan 0.000 0.462 172 T N 2.811 117.450 114.554 0.142 0.000 2.881 172 T HA 0.226 4.576 4.350 0.000 0.000 0.291 172 T C -1.196 173.591 174.700 0.145 0.000 0.990 172 T CA -0.712 61.456 62.100 0.113 0.000 0.976 172 T CB 1.207 70.131 68.868 0.093 0.000 0.970 172 T HN 0.409 nan 8.240 nan 0.000 0.438 173 D N 2.590 123.052 120.400 0.104 0.000 2.414 173 D HA 0.398 5.038 4.640 0.000 0.000 0.242 173 D C 0.056 176.425 176.300 0.116 0.000 1.129 173 D CA -0.017 54.054 54.000 0.119 0.000 0.885 173 D CB 0.745 41.584 40.800 0.064 0.000 1.198 173 D HN 0.633 nan 8.370 nan 0.000 0.437 174 A N 3.119 126.042 122.820 0.171 0.000 2.341 174 A HA 0.479 4.799 4.320 0.000 0.000 0.326 174 A C -0.138 177.473 177.584 0.045 0.000 1.402 174 A CA -0.556 51.563 52.037 0.136 0.000 0.957 174 A CB -0.270 18.896 19.000 0.277 0.000 1.151 174 A HN 0.498 nan 8.150 nan 0.000 0.533 175 I N 4.946 125.515 120.570 -0.002 0.000 2.362 175 I HA 0.331 4.501 4.170 0.000 0.000 0.289 175 I C -2.076 174.009 176.117 -0.054 0.000 0.994 175 I CA -2.346 58.934 61.300 -0.034 0.000 1.158 175 I CB 2.316 40.298 38.000 -0.030 0.000 1.315 175 I HN 0.431 nan 8.210 nan 0.000 0.451 176 P HA 0.062 nan 4.420 nan 0.000 0.267 176 P C 0.755 178.018 177.300 -0.062 0.000 1.205 176 P CA 0.517 63.571 63.100 -0.077 0.000 0.765 176 P CB 0.939 32.588 31.700 -0.085 0.000 0.828 177 G N 1.998 110.762 108.800 -0.060 0.000 2.179 177 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 177 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 177 G C 0.198 175.070 174.900 -0.046 0.000 0.977 177 G CA 0.088 45.158 45.100 -0.049 0.000 0.641 177 G HN 0.807 nan 8.290 nan 0.000 0.533 178 R N -0.731 119.739 120.500 -0.050 0.000 2.686 178 R HA 0.694 5.034 4.340 0.000 0.000 0.283 178 R C -1.534 174.734 176.300 -0.054 0.000 0.978 178 R CA -1.076 54.996 56.100 -0.046 0.000 0.897 178 R CB 1.101 31.377 30.300 -0.039 0.000 1.192 178 R HN 0.266 nan 8.270 nan 0.000 0.457 179 L N 4.192 125.382 121.223 -0.055 0.000 2.356 179 L HA 0.435 4.775 4.340 0.000 0.000 0.264 179 L C -1.279 175.552 176.870 -0.064 0.000 1.029 179 L CA -0.453 54.347 54.840 -0.067 0.000 0.897 179 L CB 0.877 42.897 42.059 -0.066 0.000 1.256 179 L HN 0.549 nan 8.230 nan 0.000 0.444 180 N N 3.155 121.816 118.700 -0.065 0.000 2.499 180 N HA 0.248 4.988 4.740 0.000 0.000 0.281 180 N C -0.713 174.751 175.510 -0.077 0.000 1.098 180 N CA -0.110 52.906 53.050 -0.057 0.000 0.979 180 N CB 1.432 39.898 38.487 -0.036 0.000 1.121 180 N HN 0.600 nan 8.380 nan 0.000 0.466 181 Q N 0.749 120.510 119.800 -0.066 0.000 2.309 181 Q HA 0.559 4.899 4.340 0.000 0.000 0.264 181 Q C -1.101 174.863 176.000 -0.061 0.000 1.008 181 Q CA -0.506 55.252 55.803 -0.075 0.000 0.853 181 Q CB 1.370 30.069 28.738 -0.065 0.000 1.314 181 Q HN 0.547 nan 8.270 nan 0.000 0.448 182 T N 1.062 115.575 114.554 -0.068 0.000 2.889 182 T HA 0.498 4.848 4.350 0.000 0.000 0.315 182 T C -1.344 173.326 174.700 -0.050 0.000 1.291 182 T CA -0.329 61.745 62.100 -0.044 0.000 1.028 182 T CB 1.658 70.520 68.868 -0.010 0.000 1.235 182 T HN 0.751 nan 8.240 nan 0.000 0.491 183 T N 1.774 116.306 114.554 -0.037 0.000 2.855 183 T HA 0.771 5.121 4.350 0.000 0.000 0.281 183 T C -0.637 174.048 174.700 -0.026 0.000 1.007 183 T CA -0.819 61.257 62.100 -0.039 0.000 1.009 183 T CB 1.307 70.152 68.868 -0.039 0.000 0.983 183 T HN 0.632 nan 8.240 nan 0.000 0.455 184 L N 3.277 124.483 121.223 -0.029 0.000 2.362 184 L HA 0.821 5.161 4.340 0.000 0.000 0.271 184 L C -1.158 175.685 176.870 -0.044 0.000 1.002 184 L CA -1.016 53.811 54.840 -0.022 0.000 0.818 184 L CB 1.976 44.040 42.059 0.009 0.000 1.298 184 L HN 0.778 nan 8.230 nan 0.000 0.420 185 M N 4.644 124.210 119.600 -0.057 0.000 2.272 185 M HA 0.199 4.679 4.480 0.000 0.000 0.240 185 M C -1.660 174.589 176.300 -0.085 0.000 0.991 185 M CA -0.017 55.246 55.300 -0.062 0.000 1.008 185 M CB 1.531 34.101 32.600 -0.049 0.000 2.221 185 M HN 0.610 nan 8.290 nan 0.000 0.469 186 S N 1.585 117.230 115.700 -0.092 0.000 2.499 186 S HA 0.463 4.933 4.470 0.000 0.000 0.279 186 S C 0.889 175.442 174.600 -0.078 0.000 1.219 186 S CA -0.181 57.942 58.200 -0.128 0.000 1.062 186 S CB 0.972 64.087 63.200 -0.142 0.000 0.978 186 S HN 0.711 nan 8.310 nan 0.000 0.489 187 S N 4.208 119.858 115.700 -0.083 0.000 2.522 187 S HA 0.187 4.657 4.470 0.000 0.000 0.227 187 S C 0.547 175.140 174.600 -0.012 0.000 0.986 187 S CA 0.445 58.622 58.200 -0.039 0.000 0.929 187 S CB 0.014 63.192 63.200 -0.037 0.000 0.769 187 S HN 0.663 nan 8.310 nan 0.000 0.529 188 R N 0.586 121.083 120.500 -0.005 0.000 2.774 188 R HA 0.426 4.766 4.340 0.000 0.000 0.272 188 R C -3.107 173.269 176.300 0.126 0.000 1.000 188 R CA -2.130 54.006 56.100 0.060 0.000 0.906 188 R CB 1.210 31.568 30.300 0.096 0.000 1.227 188 R HN 0.006 nan 8.270 nan 0.000 0.468 189 P HA 0.413 nan 4.420 nan 0.000 0.278 189 P C -0.226 177.146 177.300 0.120 0.000 1.258 189 P CA -0.038 63.117 63.100 0.093 0.000 0.811 189 P CB 1.407 33.116 31.700 0.015 0.000 1.063 190 G N -0.505 108.298 108.800 0.006 0.000 2.357 190 G HA2 0.159 4.119 3.960 0.000 0.000 0.289 190 G HA3 0.159 4.119 3.960 0.000 0.000 0.289 190 G C -2.007 172.624 174.900 -0.449 0.000 1.302 190 G CA -0.850 44.115 45.100 -0.224 0.000 0.936 190 G HN 0.465 nan 8.290 nan 0.000 0.513 191 L N 0.425 121.252 121.223 -0.661 0.000 2.305 191 L HA 0.602 4.942 4.340 0.000 0.000 0.284 191 L C -1.059 175.286 176.870 -0.874 0.000 1.013 191 L CA -0.686 53.814 54.840 -0.567 0.000 0.819 191 L CB 1.485 43.405 42.059 -0.231 0.000 1.227 191 L HN 0.575 nan 8.230 nan 0.000 0.417 192 Y N 2.082 122.294 120.300 -0.147 0.000 2.350 192 Y HA 0.452 5.002 4.550 -0.000 0.000 0.338 192 Y C -0.461 175.313 175.900 -0.209 0.000 0.961 192 Y CA -0.676 57.385 58.100 -0.066 0.000 1.100 192 Y CB 1.606 40.022 38.460 -0.073 0.000 1.179 192 Y HN 0.343 nan 8.280 nan 0.000 0.454 193 Y N 1.088 121.400 120.300 0.021 0.000 2.453 193 Y HA 0.815 5.365 4.550 0.000 0.000 0.326 193 Y C 0.734 176.580 175.900 -0.090 0.000 1.186 193 Y CA -0.833 57.242 58.100 -0.041 0.000 1.200 193 Y CB 2.126 40.570 38.460 -0.026 0.000 1.247 193 Y HN 0.708 nan 8.280 nan 0.000 0.482 194 G N 0.663 109.467 108.800 0.007 0.000 2.623 194 G HA2 0.597 4.557 3.960 0.000 0.000 0.290 194 G HA3 0.597 4.557 3.960 0.000 0.000 0.290 194 G C -2.109 172.756 174.900 -0.058 0.000 1.437 194 G CA -0.961 44.075 45.100 -0.107 0.000 0.798 194 G HN 0.473 nan 8.290 nan 0.000 0.488 195 Q N -0.989 118.787 119.800 -0.040 0.000 2.456 195 Q HA 0.445 4.785 4.340 0.000 0.000 0.283 195 Q C -0.620 175.462 176.000 0.136 0.000 1.084 195 Q CA -0.797 55.041 55.803 0.058 0.000 0.801 195 Q CB 2.967 31.720 28.738 0.025 0.000 1.434 195 Q HN 0.742 nan 8.270 nan 0.000 0.419 196 C N 1.288 120.774 119.300 0.310 0.000 2.517 196 C HA 0.074 4.534 4.460 0.000 0.000 0.403 196 C C 0.665 175.866 174.990 0.353 0.000 1.467 196 C CA 0.353 59.664 59.018 0.489 0.000 1.542 196 C CB -0.901 27.150 27.740 0.519 0.000 2.482 196 C HN 0.739 nan 8.230 nan 0.000 0.610 197 S N 3.649 119.564 115.700 0.358 0.000 2.506 197 S HA 0.283 4.753 4.470 0.000 0.000 0.245 197 S C -0.435 174.312 174.600 0.244 0.000 1.088 197 S CA -0.058 58.305 58.200 0.272 0.000 1.099 197 S CB -0.310 62.984 63.200 0.156 0.000 0.805 197 S HN 0.868 nan 8.310 nan 0.000 0.461 198 E N 1.301 121.661 120.200 0.266 0.000 2.343 198 E HA 0.293 4.643 4.350 0.000 0.000 0.288 198 E C -0.819 175.598 176.600 -0.306 0.000 0.907 198 E CA -0.423 55.985 56.400 0.013 0.000 0.792 198 E CB 0.911 30.619 29.700 0.013 0.000 1.275 198 E HN 0.277 nan 8.360 nan 0.000 0.402 199 I N 4.971 125.197 120.570 -0.574 0.000 2.828 199 I HA -0.084 4.086 4.170 0.000 0.000 0.292 199 I C 0.403 176.249 176.117 -0.452 0.000 1.206 199 I CA 0.636 61.405 61.300 -0.885 0.000 1.420 199 I CB 0.087 37.834 38.000 -0.423 0.000 1.368 199 I HN 0.840 nan 8.210 nan 0.000 0.556 200 C N 5.063 124.188 119.300 -0.292 0.000 3.226 200 C HA 0.786 5.246 4.460 0.000 0.000 0.258 200 C C 0.641 175.811 174.990 0.299 0.000 1.688 200 C CA 0.019 58.992 59.018 -0.076 0.000 1.774 200 C CB -1.197 26.431 27.740 -0.187 0.000 3.167 200 C HN 1.230 nan 8.230 nan 0.000 0.509 201 G N 1.354 110.324 108.800 0.282 0.000 2.447 201 G HA2 -0.027 3.933 3.960 0.000 0.000 0.220 201 G HA3 -0.027 3.933 3.960 0.000 0.000 0.220 201 G C 0.598 175.646 174.900 0.247 0.000 1.261 201 G CA -0.016 45.331 45.100 0.413 0.000 1.000 201 G HN 0.458 nan 8.290 nan 0.000 0.515 202 S N 0.385 116.108 115.700 0.038 0.000 2.400 202 S HA -0.167 4.303 4.470 0.000 0.000 0.234 202 S C 1.430 175.686 174.600 -0.573 0.000 1.049 202 S CA 1.929 59.900 58.200 -0.382 0.000 1.039 202 S CB -0.241 62.625 63.200 -0.555 0.000 0.856 202 S HN 0.585 nan 8.310 nan 0.000 0.465 203 N N -0.296 117.652 118.700 -1.253 0.000 2.416 203 N HA 0.106 4.846 4.740 0.000 0.000 0.267 203 N C 0.543 175.941 175.510 -0.187 0.000 1.294 203 N CA -0.030 52.636 53.050 -0.641 0.000 0.891 203 N CB 0.479 38.573 38.487 -0.656 0.000 1.238 203 N HN 0.361 nan 8.380 nan 0.000 0.508 204 H N 1.374 120.373 119.070 -0.119 0.000 2.353 204 H HA -0.017 4.539 4.556 0.000 0.000 0.298 204 H C 1.382 176.645 175.328 -0.108 0.000 1.103 204 H CA 1.885 57.971 56.048 0.064 0.000 1.293 204 H CB 0.144 29.931 29.762 0.043 0.000 1.372 204 H HN 0.002 nan 8.280 nan 0.000 0.501 205 S N -0.738 114.548 115.700 -0.690 0.000 2.555 205 S HA 0.021 4.491 4.470 0.000 0.000 0.230 205 S C 0.183 174.254 174.600 -0.880 0.000 0.978 205 S CA 0.476 58.076 58.200 -1.000 0.000 0.934 205 S CB -0.056 62.291 63.200 -1.422 0.000 0.766 205 S HN 0.431 nan 8.310 nan 0.000 0.533 206 F N 1.713 121.663 119.950 0.001 0.000 2.831 206 F HA 0.441 4.968 4.527 0.000 0.000 0.355 206 F C 0.184 176.082 175.800 0.164 0.000 1.341 206 F CA -0.667 57.374 58.000 0.068 0.000 1.201 206 F CB -0.075 38.944 39.000 0.030 0.000 1.058 206 F HN 0.063 nan 8.300 nan 0.000 0.514 207 M N 0.548 120.325 119.600 0.296 0.000 2.542 207 M HA 0.454 4.934 4.480 0.000 0.000 0.273 207 M C -3.322 173.264 176.300 0.477 0.000 1.296 207 M CA -1.584 53.924 55.300 0.348 0.000 0.631 207 M CB 1.030 33.761 32.600 0.217 0.000 1.747 207 M HN -0.244 nan 8.290 nan 0.000 0.378 208 P HA 0.445 nan 4.420 nan 0.000 0.274 208 P C -0.821 176.658 177.300 0.299 0.000 1.256 208 P CA -0.056 63.234 63.100 0.317 0.000 0.795 208 P CB 1.460 33.316 31.700 0.259 0.000 1.038 209 I N 0.026 120.622 120.570 0.043 0.000 2.465 209 I HA 0.307 4.477 4.170 0.000 0.000 0.291 209 I C -0.454 175.554 176.117 -0.181 0.000 1.014 209 I CA -0.746 60.468 61.300 -0.144 0.000 1.093 209 I CB 2.135 39.749 38.000 -0.644 0.000 1.267 209 I HN 0.006 nan 8.210 nan 0.000 0.431 210 V N 6.864 126.666 119.914 -0.187 0.000 2.482 210 V HA 0.439 4.559 4.120 0.000 0.000 0.295 210 V C -0.307 175.614 176.094 -0.289 0.000 1.026 210 V CA -0.601 61.457 62.300 -0.404 0.000 0.856 210 V CB 1.678 33.226 31.823 -0.459 0.000 1.001 210 V HN 0.444 nan 8.190 nan 0.000 0.424 211 L N 3.772 124.832 121.223 -0.271 0.000 2.307 211 L HA 0.638 4.978 4.340 0.000 0.000 0.282 211 L C 0.088 176.868 176.870 -0.150 0.000 1.051 211 L CA -0.341 54.418 54.840 -0.135 0.000 0.804 211 L CB 1.772 43.827 42.059 -0.006 0.000 1.197 211 L HN 0.694 nan 8.230 nan 0.000 0.431 212 E N 3.831 123.949 120.200 -0.136 0.000 2.141 212 E HA 0.316 4.666 4.350 0.000 0.000 0.259 212 E C -1.332 175.220 176.600 -0.080 0.000 0.883 212 E CA -0.658 55.656 56.400 -0.144 0.000 0.744 212 E CB 1.046 30.632 29.700 -0.190 0.000 1.150 212 E HN 0.402 nan 8.360 nan 0.000 0.420 213 L N 6.074 127.289 121.223 -0.014 0.000 2.257 213 L HA 0.393 4.733 4.340 0.000 0.000 0.290 213 L C 0.017 176.889 176.870 0.003 0.000 1.044 213 L CA -0.492 54.365 54.840 0.028 0.000 0.810 213 L CB 0.583 42.725 42.059 0.138 0.000 1.193 213 L HN 0.455 nan 8.230 nan 0.000 0.425 214 V N 2.792 122.713 119.914 0.012 0.000 3.141 214 V HA 0.734 4.854 4.120 0.000 0.000 0.312 214 V C -2.700 173.452 176.094 0.097 0.000 1.157 214 V CA -2.606 59.703 62.300 0.015 0.000 1.041 214 V CB 2.077 33.916 31.823 0.027 0.000 1.071 214 V HN 0.439 nan 8.190 nan 0.000 0.441 215 P HA 0.220 nan 4.420 nan 0.000 0.272 215 P C 0.738 178.230 177.300 0.319 0.000 1.223 215 P CA -0.248 62.984 63.100 0.220 0.000 0.784 215 P CB 0.640 32.505 31.700 0.276 0.000 0.923 216 L N 3.329 124.702 121.223 0.250 0.000 2.030 216 L HA -0.286 4.054 4.340 0.000 0.000 0.222 216 L C 2.039 179.101 176.870 0.320 0.000 1.082 216 L CA 2.120 57.138 54.840 0.296 0.000 0.785 216 L CB -0.953 41.227 42.059 0.201 0.000 0.895 216 L HN 0.336 nan 8.230 nan 0.000 0.439 217 K N -1.127 119.399 120.400 0.211 0.000 2.034 217 K HA -0.248 4.072 4.320 0.000 0.000 0.214 217 K C 2.162 178.772 176.600 0.018 0.000 1.051 217 K CA 2.423 58.742 56.287 0.054 0.000 0.931 217 K CB -0.717 31.733 32.500 -0.083 0.000 0.715 217 K HN 0.476 nan 8.250 nan 0.000 0.446 218 Y N -0.666 119.722 120.300 0.146 0.000 2.293 218 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 218 Y C 2.164 178.201 175.900 0.227 0.000 1.137 218 Y CA 0.857 59.047 58.100 0.150 0.000 1.202 218 Y CB -0.397 38.137 38.460 0.124 0.000 0.990 218 Y HN 0.047 nan 8.280 nan 0.000 0.537 219 F N 1.485 121.616 119.950 0.301 0.000 2.102 219 F HA -0.193 4.334 4.527 0.000 0.000 0.298 219 F C 1.925 177.942 175.800 0.361 0.000 1.105 219 F CA 1.721 59.915 58.000 0.323 0.000 1.239 219 F CB -0.544 38.605 39.000 0.249 0.000 0.991 219 F HN 0.042 nan 8.300 nan 0.000 0.474 220 E N 0.357 120.542 120.200 -0.024 0.000 2.038 220 E HA -0.242 4.108 4.350 0.000 0.000 0.195 220 E C 2.181 178.684 176.600 -0.162 0.000 1.000 220 E CA 1.821 58.127 56.400 -0.157 0.000 0.803 220 E CB -0.228 29.456 29.700 -0.026 0.000 0.750 220 E HN 0.414 nan 8.360 nan 0.000 0.448 221 K N 0.068 120.427 120.400 -0.068 0.000 2.032 221 K HA -0.212 4.108 4.320 0.000 0.000 0.209 221 K C 1.915 178.457 176.600 -0.097 0.000 1.048 221 K CA 1.566 57.807 56.287 -0.077 0.000 0.927 221 K CB -0.340 32.138 32.500 -0.036 0.000 0.712 221 K HN 0.262 nan 8.250 nan 0.000 0.441 222 W N 2.201 123.418 121.300 -0.138 0.000 2.338 222 W HA -0.226 4.434 4.660 0.000 0.000 0.304 222 W C 1.948 178.329 176.519 -0.230 0.000 1.212 222 W CA 1.935 59.193 57.345 -0.146 0.000 1.264 222 W CB -0.417 28.986 29.460 -0.095 0.000 1.142 222 W HN -0.075 nan 8.180 nan 0.000 0.512 223 S N 1.242 116.436 115.700 -0.844 0.000 2.365 223 S HA -0.308 4.162 4.470 0.000 0.000 0.221 223 S C 2.138 176.278 174.600 -0.767 0.000 1.037 223 S CA 2.199 59.737 58.200 -1.103 0.000 1.060 223 S CB -1.542 61.278 63.200 -0.633 0.000 0.974 223 S HN 0.501 nan 8.310 nan 0.000 0.427 224 A N 2.302 124.844 122.820 -0.465 0.000 1.859 224 A HA -0.211 4.109 4.320 0.000 0.000 0.218 224 A C 2.409 179.803 177.584 -0.317 0.000 1.209 224 A CA 2.791 54.642 52.037 -0.311 0.000 0.639 224 A CB -1.438 17.433 19.000 -0.214 0.000 0.835 224 A HN 0.693 nan 8.150 nan 0.000 0.450 225 S N -1.596 113.911 115.700 -0.322 0.000 2.469 225 S HA -0.105 4.365 4.470 0.000 0.000 0.238 225 S C 1.535 175.942 174.600 -0.322 0.000 0.998 225 S CA 1.715 59.759 58.200 -0.260 0.000 0.957 225 S CB -0.335 62.758 63.200 -0.179 0.000 0.764 225 S HN 0.402 nan 8.310 nan 0.000 0.514 226 M N 1.022 120.296 119.600 -0.544 0.000 2.495 226 M HA 0.431 4.911 4.480 0.000 0.000 0.237 226 M C 0.292 176.414 176.300 -0.297 0.000 1.131 226 M CA -0.198 54.800 55.300 -0.504 0.000 1.032 226 M CB -0.651 31.387 32.600 -0.936 0.000 1.513 226 M HN 0.254 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.068 121.223 -0.258 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 227 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502