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 2dso_1_A DATA FIRST_RESID 5 DATA SEQUENCE QQDLPTLFYS GKSNSAVPII SESELQTITA EPWLEISKKG LQLEGLNFDR DATA SEQUENCE QGQLFLLDVF EGNIFKINPE TKEIKRPFVS HKANPAAIKI HKDGRLFVCY DATA SEQUENCE LGDFKSTGGI FAATENGDNL QDIIEDLSTA YCINDMVFDS KGGFYFTDFR DATA SEQUENCE GYSTNPLGGV YYVSPDFRTV TPIIQNISVA NGIALSTDEK VLWVTETTAN DATA SEQUENCE RLHRIALEDD GVTIQPFGAT IPYYFTGHEG PDSCCIDSDD NLYVAMYGQG DATA SEQUENCE RVLVFNKRGY PIGQILIPGR DEGHMLRSTH PQFIPGTNQL IICSNDIEMG DATA SEQUENCE GGSMLYTVNG FAKGHQSFQF QL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.011 176.000 0.018 0.000 1.003 5 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 5 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 6 Q N -0.114 119.698 119.800 0.020 0.000 2.280 6 Q HA 0.169 4.507 4.340 -0.003 0.000 0.244 6 Q C -0.115 175.898 176.000 0.021 0.000 0.847 6 Q CA -0.032 55.780 55.803 0.014 0.000 0.945 6 Q CB 0.711 29.462 28.738 0.021 0.000 1.115 6 Q HN 0.416 nan 8.270 nan 0.000 0.513 7 D N 1.420 121.836 120.400 0.027 0.000 2.370 7 D HA 0.200 4.839 4.640 -0.003 0.000 0.230 7 D C -0.052 176.265 176.300 0.028 0.000 1.143 7 D CA 0.098 54.117 54.000 0.032 0.000 0.834 7 D CB 0.504 41.324 40.800 0.032 0.000 0.944 7 D HN 0.269 nan 8.370 nan 0.000 0.504 8 L N 1.087 122.318 121.223 0.013 0.000 2.418 8 L HA 0.262 4.600 4.340 -0.003 0.000 0.265 8 L C -2.043 174.817 176.870 -0.016 0.000 1.143 8 L CA -1.791 53.050 54.840 0.002 0.000 0.809 8 L CB 0.211 42.259 42.059 -0.019 0.000 1.124 8 L HN -0.346 nan 8.230 nan 0.000 0.456 9 P HA 0.031 nan 4.420 nan 0.000 0.264 9 P C -0.967 176.270 177.300 -0.105 0.000 1.183 9 P CA 0.354 63.437 63.100 -0.027 0.000 0.763 9 P CB 0.543 32.231 31.700 -0.021 0.000 0.807 10 T N 3.374 117.838 114.554 -0.151 0.000 2.907 10 T HA 0.514 4.862 4.350 -0.003 0.000 0.292 10 T C -0.336 174.016 174.700 -0.580 0.000 1.043 10 T CA -0.596 61.252 62.100 -0.419 0.000 1.003 10 T CB 0.790 69.281 68.868 -0.628 0.000 1.084 10 T HN 0.122 nan 8.240 nan 0.000 0.483 11 L N 2.796 123.549 121.223 -0.784 0.000 2.282 11 L HA 0.599 4.938 4.340 -0.003 0.000 0.288 11 L C -1.049 175.183 176.870 -1.064 0.000 1.033 11 L CA -0.632 53.666 54.840 -0.903 0.000 0.807 11 L CB 0.594 41.851 42.059 -1.337 0.000 1.209 11 L HN 0.550 nan 8.230 nan 0.000 0.423 12 F N 0.931 120.677 119.950 -0.340 0.000 2.556 12 F HA 0.347 4.872 4.527 -0.003 0.000 0.327 12 F C -0.101 175.777 175.800 0.130 0.000 1.059 12 F CA -0.588 57.348 58.000 -0.108 0.000 0.953 12 F CB 1.101 40.091 39.000 -0.015 0.000 1.227 12 F HN 0.204 nan 8.300 nan 0.000 0.478 13 Y N 1.305 121.888 120.300 0.472 0.000 2.735 13 Y HA 0.253 4.801 4.550 -0.003 0.000 0.354 13 Y C 0.500 176.523 175.900 0.205 0.000 1.288 13 Y CA -0.508 57.784 58.100 0.319 0.000 1.836 13 Y CB -0.384 38.196 38.460 0.199 0.000 1.920 13 Y HN 0.454 nan 8.280 nan 0.000 0.438 14 S N -0.813 115.080 115.700 0.322 0.000 2.648 14 S HA 0.872 5.341 4.470 -0.003 0.000 0.305 14 S C 0.632 175.319 174.600 0.145 0.000 1.094 14 S CA -0.354 57.957 58.200 0.185 0.000 0.983 14 S CB 1.791 65.066 63.200 0.125 0.000 1.101 14 S HN 0.798 nan 8.310 nan 0.000 0.514 15 G N 1.913 110.766 108.800 0.089 0.000 2.594 15 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.297 15 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.297 15 G C 0.425 175.362 174.900 0.062 0.000 1.273 15 G CA 0.588 45.727 45.100 0.065 0.000 0.974 15 G HN 0.852 nan 8.290 nan 0.000 0.552 16 K N 0.392 120.823 120.400 0.051 0.000 2.442 16 K HA 0.094 4.413 4.320 -0.003 0.000 0.198 16 K C 2.723 179.346 176.600 0.038 0.000 1.042 16 K CA 1.033 57.340 56.287 0.033 0.000 0.958 16 K CB -0.149 32.367 32.500 0.027 0.000 0.766 16 K HN 0.282 nan 8.250 nan 0.000 0.474 17 S N 1.208 116.960 115.700 0.086 0.000 2.481 17 S HA -0.086 4.382 4.470 -0.003 0.000 0.231 17 S C 1.315 175.987 174.600 0.120 0.000 0.996 17 S CA 0.895 59.154 58.200 0.100 0.000 0.942 17 S CB -0.117 63.229 63.200 0.244 0.000 0.768 17 S HN 0.330 nan 8.310 nan 0.000 0.520 18 N N 1.102 119.873 118.700 0.118 0.000 2.230 18 N HA 0.134 4.872 4.740 -0.003 0.000 0.202 18 N C -0.025 175.467 175.510 -0.031 0.000 1.119 18 N CA -0.087 53.005 53.050 0.071 0.000 0.851 18 N CB 0.310 38.855 38.487 0.096 0.000 0.990 18 N HN 0.126 nan 8.380 nan 0.000 0.497 19 S N -1.172 114.503 115.700 -0.042 0.000 2.578 19 S HA 0.618 5.086 4.470 -0.003 0.000 0.283 19 S C 1.234 175.753 174.600 -0.135 0.000 1.195 19 S CA -0.240 57.909 58.200 -0.085 0.000 1.050 19 S CB 1.286 64.437 63.200 -0.082 0.000 1.012 19 S HN 0.282 nan 8.310 nan 0.000 0.511 20 A N 3.050 125.776 122.820 -0.158 0.000 1.930 20 A HA 0.106 4.424 4.320 -0.003 0.000 0.217 20 A C 1.045 178.410 177.584 -0.365 0.000 1.175 20 A CA 1.574 53.499 52.037 -0.187 0.000 0.627 20 A CB -0.528 18.386 19.000 -0.144 0.000 0.815 20 A HN 1.552 nan 8.150 nan 0.000 0.443 21 V N -2.770 116.853 119.914 -0.485 0.000 2.502 21 V HA 0.343 4.461 4.120 -0.003 0.000 0.261 21 V C -3.006 172.724 176.094 -0.607 0.000 0.996 21 V CA -2.097 59.579 62.300 -1.039 0.000 1.095 21 V CB 0.502 31.866 31.823 -0.765 0.000 1.325 21 V HN 0.259 nan 8.190 nan 0.000 0.574 22 P HA 0.313 nan 4.420 nan 0.000 0.267 22 P C -0.243 177.106 177.300 0.080 0.000 1.205 22 P CA 0.299 63.356 63.100 -0.071 0.000 0.765 22 P CB 1.529 33.218 31.700 -0.017 0.000 0.828 23 I N 5.425 126.036 120.570 0.068 0.000 2.287 23 I HA 0.422 4.590 4.170 -0.003 0.000 0.290 23 I C 0.648 176.818 176.117 0.088 0.000 1.069 23 I CA -0.261 61.104 61.300 0.109 0.000 1.237 23 I CB 0.326 38.369 38.000 0.071 0.000 1.418 23 I HN 0.342 nan 8.210 nan 0.000 0.481 24 I N 3.700 124.336 120.570 0.111 0.000 2.984 24 I HA 0.381 4.549 4.170 -0.003 0.000 0.303 24 I C -0.839 175.336 176.117 0.096 0.000 1.381 24 I CA -0.168 61.182 61.300 0.084 0.000 0.988 24 I CB 2.411 40.451 38.000 0.067 0.000 1.307 24 I HN 0.341 nan 8.210 nan 0.000 0.460 25 S N 2.912 118.657 115.700 0.075 0.000 2.608 25 S HA 0.317 4.786 4.470 -0.003 0.000 0.291 25 S C 0.643 175.289 174.600 0.076 0.000 1.146 25 S CA -0.625 57.624 58.200 0.081 0.000 1.043 25 S CB 1.803 65.039 63.200 0.059 0.000 1.037 25 S HN 0.698 nan 8.310 nan 0.000 0.520 26 E N 1.414 121.672 120.200 0.096 0.000 2.097 26 E HA -0.176 4.172 4.350 -0.003 0.000 0.196 26 E C 1.971 178.602 176.600 0.051 0.000 1.000 26 E CA 1.601 58.050 56.400 0.081 0.000 0.804 26 E CB -0.132 29.640 29.700 0.119 0.000 0.740 26 E HN 0.713 nan 8.360 nan 0.000 0.454 27 S N 0.450 116.179 115.700 0.049 0.000 2.507 27 S HA -0.133 4.335 4.470 -0.003 0.000 0.235 27 S C 1.449 176.067 174.600 0.030 0.000 0.988 27 S CA 0.926 59.148 58.200 0.036 0.000 0.944 27 S CB -0.083 63.138 63.200 0.034 0.000 0.762 27 S HN 0.247 nan 8.310 nan 0.000 0.526 28 E N 0.343 120.563 120.200 0.034 0.000 2.476 28 E HA 0.319 4.667 4.350 -0.003 0.000 0.199 28 E C -0.110 176.507 176.600 0.028 0.000 1.021 28 E CA -0.342 56.077 56.400 0.031 0.000 0.907 28 E CB 0.146 29.867 29.700 0.034 0.000 0.974 28 E HN 0.499 nan 8.360 nan 0.000 0.489 29 L N 2.145 123.381 121.223 0.023 0.000 2.483 29 L HA -0.006 4.332 4.340 -0.003 0.000 0.276 29 L C 0.778 177.660 176.870 0.021 0.000 1.213 29 L CA 0.054 54.902 54.840 0.013 0.000 0.843 29 L CB 0.229 42.277 42.059 -0.017 0.000 1.107 29 L HN 0.161 nan 8.230 nan 0.000 0.487 30 Q N 2.071 121.894 119.800 0.038 0.000 2.255 30 Q HA 0.076 4.414 4.340 -0.003 0.000 0.280 30 Q C -1.032 174.977 176.000 0.014 0.000 1.068 30 Q CA 0.257 56.087 55.803 0.046 0.000 0.911 30 Q CB 0.524 29.315 28.738 0.088 0.000 1.157 30 Q HN 0.620 nan 8.270 nan 0.000 0.380 31 T N 5.577 120.135 114.554 0.007 0.000 2.907 31 T HA 0.708 5.056 4.350 -0.003 0.000 0.292 31 T C -0.466 174.226 174.700 -0.013 0.000 1.043 31 T CA -0.679 61.414 62.100 -0.010 0.000 1.003 31 T CB 0.957 69.823 68.868 -0.004 0.000 1.084 31 T HN 0.672 nan 8.240 nan 0.000 0.483 32 I N -1.666 118.887 120.570 -0.029 0.000 2.913 32 I HA 0.701 4.869 4.170 -0.003 0.000 0.302 32 I C -0.987 175.113 176.117 -0.028 0.000 1.246 32 I CA -0.951 60.334 61.300 -0.027 0.000 1.010 32 I CB 2.525 40.496 38.000 -0.049 0.000 1.259 32 I HN 0.373 nan 8.210 nan 0.000 0.434 33 T N 3.448 117.992 114.554 -0.016 0.000 2.767 33 T HA 0.646 4.995 4.350 -0.003 0.000 0.284 33 T C 0.304 175.002 174.700 -0.004 0.000 0.973 33 T CA -0.291 61.798 62.100 -0.018 0.000 0.996 33 T CB 1.310 70.175 68.868 -0.005 0.000 0.927 33 T HN 0.819 nan 8.240 nan 0.000 0.456 34 A N 3.637 126.449 122.820 -0.014 0.000 2.466 34 A HA 0.382 4.701 4.320 -0.003 0.000 0.238 34 A C 0.432 178.107 177.584 0.152 0.000 1.074 34 A CA -0.308 51.757 52.037 0.046 0.000 0.774 34 A CB 0.246 19.267 19.000 0.036 0.000 1.015 34 A HN 0.702 nan 8.150 nan 0.000 0.498 35 E N 1.053 121.362 120.200 0.182 0.000 2.204 35 E HA 0.375 4.724 4.350 -0.003 0.000 0.276 35 E C -2.596 174.150 176.600 0.244 0.000 0.974 35 E CA -1.972 54.544 56.400 0.193 0.000 0.815 35 E CB 0.927 30.699 29.700 0.119 0.000 1.119 35 E HN 0.320 nan 8.360 nan 0.000 0.393 36 P HA -0.030 nan 4.420 nan 0.000 0.267 36 P C -0.228 177.080 177.300 0.012 0.000 1.205 36 P CA 0.212 63.238 63.100 -0.124 0.000 0.765 36 P CB 0.456 32.096 31.700 -0.100 0.000 0.828 37 W N 5.654 126.800 121.300 -0.257 0.000 3.033 37 W HA 0.406 5.065 4.660 -0.003 0.000 0.250 37 W C -0.828 175.601 176.519 -0.150 0.000 1.105 37 W CA 0.493 57.749 57.345 -0.147 0.000 1.655 37 W CB 0.397 29.797 29.460 -0.101 0.000 1.001 37 W HN 0.174 nan 8.180 nan 0.000 0.653 38 L N 1.405 122.535 121.223 -0.155 0.000 2.676 38 L HA 0.289 4.627 4.340 -0.003 0.000 0.262 38 L C -0.993 175.747 176.870 -0.216 0.000 0.932 38 L CA -0.647 54.007 54.840 -0.309 0.000 0.932 38 L CB 1.371 43.124 42.059 -0.511 0.000 1.355 38 L HN -0.022 nan 8.230 nan 0.000 0.421 39 E N 4.586 124.659 120.200 -0.213 0.000 2.223 39 E HA 0.196 4.544 4.350 -0.003 0.000 0.282 39 E C 0.430 176.916 176.600 -0.192 0.000 1.046 39 E CA -0.459 55.835 56.400 -0.178 0.000 0.857 39 E CB 0.767 30.380 29.700 -0.144 0.000 1.055 39 E HN 0.684 nan 8.360 nan 0.000 0.409 40 I N 2.335 122.784 120.570 -0.202 0.000 2.480 40 I HA -0.026 4.142 4.170 -0.003 0.000 0.251 40 I C 1.076 177.046 176.117 -0.244 0.000 1.124 40 I CA 0.826 61.946 61.300 -0.299 0.000 1.444 40 I CB -0.562 37.200 38.000 -0.396 0.000 1.098 40 I HN 0.395 nan 8.210 nan 0.000 0.428 41 S N -0.435 115.176 115.700 -0.147 0.000 2.558 41 S HA 0.261 4.730 4.470 -0.003 0.000 0.277 41 S C 0.364 174.940 174.600 -0.040 0.000 1.143 41 S CA -0.667 57.484 58.200 -0.081 0.000 0.865 41 S CB 1.295 64.467 63.200 -0.047 0.000 1.102 41 S HN -0.032 nan 8.310 nan 0.000 0.454 42 K N 1.696 122.082 120.400 -0.023 0.000 2.288 42 K HA 0.110 4.428 4.320 -0.003 0.000 0.201 42 K C 0.240 176.849 176.600 0.016 0.000 1.048 42 K CA 0.749 57.031 56.287 -0.008 0.000 0.956 42 K CB -0.251 32.245 32.500 -0.007 0.000 0.746 42 K HN 0.500 nan 8.250 nan 0.000 0.461 43 K N 0.522 120.937 120.400 0.025 0.000 2.154 43 K HA 0.229 4.548 4.320 -0.003 0.000 0.264 43 K C 0.487 177.127 176.600 0.065 0.000 1.008 43 K CA -0.343 55.974 56.287 0.049 0.000 0.937 43 K CB 0.851 33.386 32.500 0.058 0.000 1.002 43 K HN -0.034 nan 8.250 nan 0.000 0.469 44 G N 2.448 111.300 108.800 0.088 0.000 2.372 44 G HA2 0.333 4.292 3.960 -0.003 0.000 0.286 44 G HA3 0.333 4.292 3.960 -0.003 0.000 0.286 44 G C -0.499 174.488 174.900 0.143 0.000 1.153 44 G CA -0.403 44.765 45.100 0.114 0.000 0.985 44 G HN 0.324 nan 8.290 nan 0.000 0.429 45 L N 1.794 123.094 121.223 0.127 0.000 2.365 45 L HA 0.337 4.675 4.340 -0.003 0.000 0.273 45 L C 0.062 176.985 176.870 0.089 0.000 1.000 45 L CA -1.049 53.870 54.840 0.131 0.000 0.819 45 L CB 2.503 44.642 42.059 0.134 0.000 1.284 45 L HN 0.438 nan 8.230 nan 0.000 0.418 46 Q N 3.371 123.170 119.800 -0.001 0.000 2.664 46 Q HA 0.298 4.636 4.340 -0.003 0.000 0.223 46 Q C -0.799 175.146 176.000 -0.092 0.000 1.298 46 Q CA 0.052 55.779 55.803 -0.127 0.000 0.965 46 Q CB -0.119 28.229 28.738 -0.651 0.000 1.510 46 Q HN 0.458 nan 8.270 nan 0.000 0.567 47 L N 2.465 123.697 121.223 0.014 0.000 2.485 47 L HA 0.252 4.590 4.340 -0.003 0.000 0.275 47 L C 0.626 177.509 176.870 0.022 0.000 1.207 47 L CA 0.462 55.323 54.840 0.035 0.000 0.855 47 L CB 0.353 42.444 42.059 0.053 0.000 1.114 47 L HN 0.587 nan 8.230 nan 0.000 0.485 48 E N 0.585 120.790 120.200 0.008 0.000 2.435 48 E HA 0.248 4.597 4.350 -0.003 0.000 0.277 48 E C -0.223 176.333 176.600 -0.074 0.000 1.106 48 E CA 0.107 56.509 56.400 0.003 0.000 0.868 48 E CB 1.817 31.501 29.700 -0.027 0.000 1.454 48 E HN 0.637 nan 8.360 nan 0.000 0.452 49 G N 1.502 110.206 108.800 -0.161 0.000 2.295 49 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.287 49 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.287 49 G C 0.128 174.793 174.900 -0.392 0.000 1.055 49 G CA 0.767 45.677 45.100 -0.318 0.000 0.922 49 G HN 0.192 nan 8.290 nan 0.000 0.503 50 L N 0.107 120.957 121.223 -0.622 0.000 2.499 50 L HA 0.318 4.656 4.340 -0.003 0.000 0.273 50 L C 0.803 177.551 176.870 -0.203 0.000 1.195 50 L CA 0.141 54.783 54.840 -0.330 0.000 0.882 50 L CB 0.627 42.556 42.059 -0.216 0.000 1.133 50 L HN 0.425 nan 8.230 nan 0.000 0.483 51 N N 2.439 121.069 118.700 -0.117 0.000 2.521 51 N HA 0.310 5.049 4.740 -0.003 0.000 0.269 51 N C -1.598 173.951 175.510 0.066 0.000 1.079 51 N CA -0.545 52.543 53.050 0.063 0.000 0.980 51 N CB 1.440 39.972 38.487 0.075 0.000 1.667 51 N HN 0.182 nan 8.380 nan 0.000 0.498 52 F N 1.554 121.653 119.950 0.248 0.000 2.399 52 F HA 0.248 4.773 4.527 -0.003 0.000 0.334 52 F C 1.039 176.997 175.800 0.263 0.000 1.097 52 F CA -0.366 57.822 58.000 0.314 0.000 1.076 52 F CB 0.871 40.097 39.000 0.377 0.000 1.162 52 F HN 0.448 nan 8.300 nan 0.000 0.495 53 D N 1.047 121.733 120.400 0.476 0.000 2.451 53 D HA 0.163 4.802 4.640 -0.003 0.000 0.259 53 D C 1.167 177.653 176.300 0.310 0.000 1.201 53 D CA -0.654 53.516 54.000 0.285 0.000 1.028 53 D CB 0.429 41.455 40.800 0.376 0.000 1.095 53 D HN 0.520 nan 8.370 nan 0.000 0.539 54 R N -0.989 119.610 120.500 0.164 0.000 2.200 54 R HA -0.148 4.191 4.340 -0.003 0.000 0.234 54 R C 1.251 177.719 176.300 0.280 0.000 1.127 54 R CA 1.277 57.526 56.100 0.249 0.000 0.989 54 R CB -0.010 30.354 30.300 0.105 0.000 0.869 54 R HN 0.526 nan 8.270 nan 0.000 0.459 55 Q N -1.154 118.793 119.800 0.244 0.000 2.246 55 Q HA 0.136 4.474 4.340 -0.003 0.000 0.202 55 Q C 0.484 176.614 176.000 0.218 0.000 0.883 55 Q CA 0.399 56.319 55.803 0.194 0.000 0.952 55 Q CB 1.192 30.023 28.738 0.155 0.000 1.078 55 Q HN 0.569 nan 8.270 nan 0.000 0.493 56 G N 1.109 110.099 108.800 0.316 0.000 2.143 56 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.248 56 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.248 56 G C -0.008 175.156 174.900 0.441 0.000 0.991 56 G CA -0.050 45.254 45.100 0.340 0.000 0.689 56 G HN 0.191 nan 8.290 nan 0.000 0.522 57 Q N -0.712 119.298 119.800 0.350 0.000 2.235 57 Q HA 0.622 4.960 4.340 -0.003 0.000 0.250 57 Q C 0.130 176.162 176.000 0.053 0.000 0.909 57 Q CA -0.865 55.041 55.803 0.171 0.000 0.910 57 Q CB 1.892 30.640 28.738 0.017 0.000 1.223 57 Q HN 0.409 nan 8.270 nan 0.000 0.432 58 L N 2.745 123.847 121.223 -0.202 0.000 2.276 58 L HA 0.432 4.771 4.340 -0.003 0.000 0.286 58 L C -1.368 175.227 176.870 -0.459 0.000 1.061 58 L CA 0.095 54.605 54.840 -0.550 0.000 0.807 58 L CB 0.145 41.873 42.059 -0.552 0.000 1.177 58 L HN 0.377 nan 8.230 nan 0.000 0.429 59 F N 6.121 125.933 119.950 -0.229 0.000 2.469 59 F HA 0.726 5.252 4.527 -0.003 0.000 0.332 59 F C 0.032 175.759 175.800 -0.122 0.000 1.103 59 F CA -0.437 57.504 58.000 -0.099 0.000 0.979 59 F CB 1.608 40.580 39.000 -0.046 0.000 1.137 59 F HN 0.520 nan 8.300 nan 0.000 0.463 60 L N 1.979 123.284 121.223 0.136 0.000 2.801 60 L HA 0.937 5.275 4.340 -0.003 0.000 0.264 60 L C -1.932 175.016 176.870 0.129 0.000 1.086 60 L CA -1.361 53.523 54.840 0.073 0.000 0.920 60 L CB 2.169 44.249 42.059 0.036 0.000 1.529 60 L HN 0.508 nan 8.230 nan 0.000 0.399 61 L N -1.656 119.624 121.223 0.094 0.000 2.654 61 L HA 0.880 5.218 4.340 -0.003 0.000 0.257 61 L C -1.731 175.189 176.870 0.083 0.000 1.093 61 L CA -0.456 54.410 54.840 0.044 0.000 0.903 61 L CB 1.379 43.388 42.059 -0.083 0.000 1.520 61 L HN 0.819 nan 8.230 nan 0.000 0.402 62 D N -1.442 118.972 120.400 0.023 0.000 2.649 62 D HA 0.558 5.197 4.640 -0.003 0.000 0.249 62 D C 0.453 176.692 176.300 -0.102 0.000 1.112 62 D CA -0.808 53.194 54.000 0.002 0.000 0.850 62 D CB 2.073 42.943 40.800 0.117 0.000 1.399 62 D HN 0.346 nan 8.370 nan 0.000 0.503 63 V N 1.634 121.401 119.914 -0.246 0.000 2.255 63 V HA -0.243 3.876 4.120 -0.003 0.000 0.247 63 V C 1.667 177.701 176.094 -0.101 0.000 1.051 63 V CA 1.460 63.595 62.300 -0.275 0.000 1.018 63 V CB -0.903 30.601 31.823 -0.532 0.000 0.641 63 V HN 0.579 nan 8.190 nan 0.000 0.445 64 F N 0.629 120.630 119.950 0.085 0.000 2.234 64 F HA -0.016 4.509 4.527 -0.003 0.000 0.299 64 F C 2.418 178.244 175.800 0.044 0.000 1.087 64 F CA 0.907 58.955 58.000 0.080 0.000 1.340 64 F CB -0.771 38.288 39.000 0.098 0.000 1.031 64 F HN 0.258 nan 8.300 nan 0.000 0.500 65 E N -1.052 119.251 120.200 0.172 0.000 2.364 65 E HA 0.202 4.550 4.350 -0.003 0.000 0.196 65 E C 1.747 178.352 176.600 0.008 0.000 0.990 65 E CA 0.543 56.995 56.400 0.087 0.000 0.886 65 E CB 0.037 29.782 29.700 0.075 0.000 0.866 65 E HN 0.364 nan 8.360 nan 0.000 0.493 66 G N 2.419 111.205 108.800 -0.023 0.000 2.143 66 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.248 66 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.248 66 G C -0.081 174.707 174.900 -0.186 0.000 0.991 66 G CA -0.073 44.980 45.100 -0.079 0.000 0.689 66 G HN 0.127 nan 8.290 nan 0.000 0.522 67 N N 0.369 118.910 118.700 -0.265 0.000 2.513 67 N HA 0.339 5.078 4.740 -0.003 0.000 0.268 67 N C 0.325 175.407 175.510 -0.712 0.000 1.180 67 N CA 0.217 52.944 53.050 -0.538 0.000 0.948 67 N CB 0.829 38.859 38.487 -0.762 0.000 1.083 67 N HN 0.130 nan 8.380 nan 0.000 0.455 68 I N 3.193 123.298 120.570 -0.774 0.000 2.339 68 I HA 0.347 4.515 4.170 -0.003 0.000 0.290 68 I C -0.223 175.565 176.117 -0.548 0.000 0.994 68 I CA -0.424 60.492 61.300 -0.640 0.000 1.191 68 I CB 0.054 37.483 38.000 -0.952 0.000 1.343 68 I HN 0.219 nan 8.210 nan 0.000 0.458 69 F N 4.865 124.770 119.950 -0.075 0.000 2.470 69 F HA 0.551 5.076 4.527 -0.003 0.000 0.329 69 F C 0.459 176.189 175.800 -0.118 0.000 1.072 69 F CA -0.817 57.139 58.000 -0.074 0.000 0.989 69 F CB 1.617 40.568 39.000 -0.082 0.000 1.193 69 F HN 0.278 nan 8.300 nan 0.000 0.481 70 K N 3.276 123.672 120.400 -0.007 0.000 2.426 70 K HA 0.696 5.015 4.320 -0.003 0.000 0.254 70 K C -1.686 174.777 176.600 -0.228 0.000 0.936 70 K CA -0.338 55.711 56.287 -0.397 0.000 0.801 70 K CB 1.282 33.496 32.500 -0.476 0.000 1.139 70 K HN 0.676 nan 8.250 nan 0.000 0.424 71 I N 2.957 123.371 120.570 -0.260 0.000 2.545 71 I HA 0.214 4.383 4.170 -0.003 0.000 0.292 71 I C -0.454 175.617 176.117 -0.077 0.000 1.040 71 I CA -1.117 60.102 61.300 -0.134 0.000 1.068 71 I CB 1.923 39.871 38.000 -0.086 0.000 1.251 71 I HN 0.575 nan 8.210 nan 0.000 0.424 72 N N 7.613 126.284 118.700 -0.049 0.000 2.437 72 N HA 0.226 4.965 4.740 -0.003 0.000 0.243 72 N C -2.057 173.481 175.510 0.047 0.000 1.041 72 N CA -1.794 51.260 53.050 0.007 0.000 0.940 72 N CB 1.724 40.203 38.487 -0.014 0.000 1.133 72 N HN 0.256 nan 8.380 nan 0.000 0.506 73 P HA -0.101 nan 4.420 nan 0.000 0.218 73 P C 0.820 178.237 177.300 0.195 0.000 1.148 73 P CA 1.041 64.359 63.100 0.364 0.000 0.822 73 P CB 0.566 32.571 31.700 0.509 0.000 0.784 74 E N -0.783 119.487 120.200 0.116 0.000 2.028 74 E HA -0.114 4.235 4.350 -0.003 0.000 0.190 74 E C 1.936 178.532 176.600 -0.007 0.000 0.984 74 E CA 1.937 58.374 56.400 0.062 0.000 0.800 74 E CB -1.061 28.671 29.700 0.054 0.000 0.758 74 E HN 0.231 nan 8.360 nan 0.000 0.448 75 T N -2.176 112.362 114.554 -0.027 0.000 3.081 75 T HA 0.086 4.435 4.350 -0.003 0.000 0.255 75 T C 0.622 175.249 174.700 -0.121 0.000 1.113 75 T CA 0.369 62.432 62.100 -0.061 0.000 1.082 75 T CB 0.066 68.908 68.868 -0.043 0.000 0.939 75 T HN 0.022 nan 8.240 nan 0.000 0.506 76 K N 0.651 120.951 120.400 -0.167 0.000 3.446 76 K HA -0.159 4.159 4.320 -0.003 0.000 0.312 76 K C 0.012 176.492 176.600 -0.200 0.000 1.329 76 K CA 0.903 57.022 56.287 -0.280 0.000 0.935 76 K CB -2.002 30.291 32.500 -0.345 0.000 1.281 76 K HN 0.855 nan 8.250 nan 0.000 0.457 77 E N 1.040 121.163 120.200 -0.128 0.000 2.344 77 E HA 0.222 4.570 4.350 -0.003 0.000 0.270 77 E C -0.381 176.161 176.600 -0.097 0.000 1.021 77 E CA -0.060 56.282 56.400 -0.097 0.000 0.887 77 E CB 0.430 30.093 29.700 -0.061 0.000 0.997 77 E HN 0.192 nan 8.360 nan 0.000 0.429 78 I N 5.080 125.597 120.570 -0.089 0.000 2.362 78 I HA 0.300 4.468 4.170 -0.003 0.000 0.289 78 I C 0.035 176.150 176.117 -0.004 0.000 0.994 78 I CA -0.632 60.625 61.300 -0.072 0.000 1.158 78 I CB 1.463 39.390 38.000 -0.123 0.000 1.315 78 I HN 0.371 nan 8.210 nan 0.000 0.451 79 K N 4.945 125.363 120.400 0.030 0.000 2.295 79 K HA 0.589 4.908 4.320 -0.003 0.000 0.239 79 K C -0.262 176.427 176.600 0.148 0.000 0.991 79 K CA -1.115 55.212 56.287 0.067 0.000 0.845 79 K CB 2.021 34.541 32.500 0.034 0.000 1.197 79 K HN 0.277 nan 8.250 nan 0.000 0.441 80 R N 2.653 123.221 120.500 0.112 0.000 2.585 80 R HA 0.171 4.509 4.340 -0.003 0.000 0.278 80 R C -1.973 174.345 176.300 0.031 0.000 1.663 80 R CA -1.859 54.265 56.100 0.041 0.000 1.592 80 R CB 0.274 30.587 30.300 0.022 0.000 1.200 80 R HN 0.550 nan 8.270 nan 0.000 0.611 81 P HA -0.133 nan 4.420 nan 0.000 0.214 81 P C 0.182 177.668 177.300 0.310 0.000 1.163 81 P CA 1.382 64.618 63.100 0.226 0.000 0.889 81 P CB 0.064 31.993 31.700 0.382 0.000 0.790 82 F N -3.361 116.584 119.950 -0.009 0.000 2.831 82 F HA 0.655 5.181 4.527 -0.003 0.000 0.318 82 F C -1.688 174.075 175.800 -0.062 0.000 1.174 82 F CA -1.810 56.172 58.000 -0.029 0.000 0.918 82 F CB 0.695 39.689 39.000 -0.010 0.000 1.364 82 F HN -0.363 nan 8.300 nan 0.000 0.475 83 V N 1.428 121.359 119.914 0.029 0.000 2.604 83 V HA 0.540 4.659 4.120 -0.003 0.000 0.305 83 V C -0.059 176.072 176.094 0.062 0.000 1.043 83 V CA -0.850 61.392 62.300 -0.098 0.000 0.888 83 V CB 1.442 33.234 31.823 -0.052 0.000 0.995 83 V HN 1.005 nan 8.190 nan 0.000 0.429 84 S N 2.933 118.628 115.700 -0.009 0.000 2.549 84 S HA 0.016 4.484 4.470 -0.003 0.000 0.286 84 S C 1.246 175.845 174.600 -0.002 0.000 1.314 84 S CA -0.109 58.154 58.200 0.106 0.000 1.062 84 S CB 0.133 63.381 63.200 0.080 0.000 0.865 84 S HN 0.951 nan 8.310 nan 0.000 0.498 85 H N 3.091 122.000 119.070 -0.268 0.000 2.548 85 H HA 0.362 4.917 4.556 -0.002 0.000 0.265 85 H C -0.218 174.911 175.328 -0.333 0.000 0.969 85 H CA -0.137 55.742 56.048 -0.283 0.000 1.155 85 H CB -0.022 29.540 29.762 -0.333 0.000 1.394 85 H HN 0.299 nan 8.280 nan 0.000 0.570 86 K N 1.437 121.348 120.400 -0.815 0.000 2.138 86 K HA 0.560 4.878 4.320 -0.003 0.000 0.263 86 K C -0.177 176.179 176.600 -0.406 0.000 0.965 86 K CA -0.701 55.096 56.287 -0.817 0.000 0.868 86 K CB 2.411 33.967 32.500 -1.574 0.000 1.083 86 K HN 0.244 nan 8.250 nan 0.000 0.443 87 A N 2.968 125.631 122.820 -0.261 0.000 2.440 87 A HA 0.156 4.474 4.320 -0.003 0.000 0.251 87 A C 0.131 177.692 177.584 -0.037 0.000 1.089 87 A CA -0.108 51.860 52.037 -0.116 0.000 0.779 87 A CB -0.289 18.645 19.000 -0.110 0.000 1.022 87 A HN 0.848 nan 8.150 nan 0.000 0.492 88 N N 0.161 118.865 118.700 0.008 0.000 2.708 88 N HA -0.105 4.634 4.740 -0.003 0.000 0.255 88 N C -2.639 172.926 175.510 0.091 0.000 1.046 88 N CA 1.054 54.147 53.050 0.073 0.000 0.715 88 N CB -1.513 37.001 38.487 0.044 0.000 0.895 88 N HN 0.600 nan 8.380 nan 0.000 0.545 89 P HA 0.179 nan 4.420 nan 0.000 0.271 89 P C 0.175 177.472 177.300 -0.005 0.000 1.216 89 P CA -0.036 63.109 63.100 0.076 0.000 0.776 89 P CB 1.267 32.991 31.700 0.040 0.000 0.881 90 A N 1.961 124.763 122.820 -0.031 0.000 2.427 90 A HA 0.623 4.941 4.320 -0.003 0.000 0.225 90 A C 0.600 178.146 177.584 -0.063 0.000 1.257 90 A CA 0.537 52.523 52.037 -0.085 0.000 0.985 90 A CB 0.235 19.140 19.000 -0.159 0.000 1.136 90 A HN 0.700 nan 8.150 nan 0.000 0.538 91 A N -0.400 122.384 122.820 -0.060 0.000 2.604 91 A HA 0.717 5.035 4.320 -0.003 0.000 0.295 91 A C -1.537 175.999 177.584 -0.080 0.000 1.067 91 A CA -0.313 51.697 52.037 -0.045 0.000 0.683 91 A CB 0.777 19.784 19.000 0.011 0.000 1.281 91 A HN 0.258 nan 8.150 nan 0.000 0.407 92 I N 1.179 121.706 120.570 -0.072 0.000 2.447 92 I HA 0.433 4.601 4.170 -0.003 0.000 0.287 92 I C -0.811 175.300 176.117 -0.010 0.000 1.023 92 I CA -0.668 60.595 61.300 -0.062 0.000 1.083 92 I CB 2.217 40.183 38.000 -0.056 0.000 1.245 92 I HN 0.471 nan 8.210 nan 0.000 0.434 93 K N 6.593 127.010 120.400 0.029 0.000 2.502 93 K HA 0.584 4.902 4.320 -0.003 0.000 0.254 93 K C -0.821 175.897 176.600 0.198 0.000 0.947 93 K CA -0.310 56.038 56.287 0.102 0.000 0.834 93 K CB 1.642 34.153 32.500 0.019 0.000 1.112 93 K HN 0.447 nan 8.250 nan 0.000 0.427 94 I N 3.575 124.222 120.570 0.128 0.000 2.441 94 I HA 0.115 4.284 4.170 -0.003 0.000 0.287 94 I C 0.850 176.973 176.117 0.010 0.000 1.049 94 I CA -0.586 60.755 61.300 0.067 0.000 1.381 94 I CB 0.602 38.570 38.000 -0.053 0.000 1.409 94 I HN 0.537 nan 8.210 nan 0.000 0.523 95 H N 6.508 125.507 119.070 -0.119 0.000 2.603 95 H HA 0.070 4.625 4.556 -0.003 0.000 0.370 95 H C 0.752 175.843 175.328 -0.396 0.000 1.225 95 H CA 0.251 56.063 56.048 -0.393 0.000 1.410 95 H CB 1.228 30.875 29.762 -0.192 0.000 1.495 95 H HN 0.597 nan 8.280 nan 0.000 0.602 96 K N 1.041 120.941 120.400 -0.834 0.000 2.209 96 K HA -0.141 4.177 4.320 -0.003 0.000 0.204 96 K C 0.650 177.149 176.600 -0.169 0.000 1.048 96 K CA 1.760 57.582 56.287 -0.775 0.000 0.940 96 K CB 0.042 31.690 32.500 -1.421 0.000 0.729 96 K HN 0.620 nan 8.250 nan 0.000 0.451 97 D N -1.675 118.883 120.400 0.262 0.000 2.340 97 D HA 0.054 4.693 4.640 -0.003 0.000 0.220 97 D C 1.057 177.378 176.300 0.034 0.000 1.039 97 D CA 0.749 54.802 54.000 0.088 0.000 0.866 97 D CB 0.431 41.241 40.800 0.017 0.000 0.913 97 D HN 0.351 nan 8.370 nan 0.000 0.523 98 G N 0.039 108.860 108.800 0.035 0.000 2.258 98 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.233 98 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.233 98 G C 0.462 175.380 174.900 0.030 0.000 1.006 98 G CA -0.144 44.964 45.100 0.013 0.000 0.620 98 G HN 0.443 nan 8.290 nan 0.000 0.511 99 R N -0.233 120.322 120.500 0.092 0.000 2.734 99 R HA 0.441 4.780 4.340 -0.003 0.000 0.266 99 R C -0.225 176.194 176.300 0.200 0.000 1.044 99 R CA -0.080 56.093 56.100 0.122 0.000 1.128 99 R CB 0.305 30.716 30.300 0.186 0.000 1.010 99 R HN 0.156 nan 8.270 nan 0.000 0.461 100 L N 3.256 124.531 121.223 0.086 0.000 2.282 100 L HA 0.322 4.660 4.340 -0.003 0.000 0.288 100 L C -0.754 176.180 176.870 0.107 0.000 1.033 100 L CA 0.189 55.068 54.840 0.065 0.000 0.807 100 L CB 0.795 42.799 42.059 -0.090 0.000 1.209 100 L HN 0.351 nan 8.230 nan 0.000 0.423 101 F N 3.208 123.091 119.950 -0.112 0.000 2.415 101 F HA 0.537 5.062 4.527 -0.003 0.000 0.348 101 F C 0.090 175.674 175.800 -0.361 0.000 1.119 101 F CA -0.814 57.047 58.000 -0.232 0.000 1.069 101 F CB 1.582 40.456 39.000 -0.210 0.000 1.124 101 F HN -0.005 nan 8.300 nan 0.000 0.472 102 V N 3.455 123.049 119.914 -0.534 0.000 2.407 102 V HA 0.285 4.403 4.120 -0.003 0.000 0.291 102 V C -0.456 175.408 176.094 -0.382 0.000 1.018 102 V CA -0.928 61.026 62.300 -0.577 0.000 0.842 102 V CB 1.286 32.466 31.823 -1.071 0.000 0.996 102 V HN 0.821 nan 8.190 nan 0.000 0.426 103 C N 6.103 125.286 119.300 -0.195 0.000 2.452 103 C HA 0.710 5.168 4.460 -0.003 0.000 0.379 103 C C -0.127 174.856 174.990 -0.011 0.000 1.275 103 C CA -0.645 58.281 59.018 -0.152 0.000 2.056 103 C CB -0.697 26.956 27.740 -0.145 0.000 2.506 103 C HN 0.871 nan 8.230 nan 0.000 0.560 104 Y N 0.098 120.332 120.300 -0.109 0.000 2.553 104 Y HA 0.683 5.231 4.550 -0.002 0.000 0.347 104 Y C -0.085 175.793 175.900 -0.037 0.000 1.019 104 Y CA -1.501 56.562 58.100 -0.063 0.000 1.032 104 Y CB 0.438 38.885 38.460 -0.022 0.000 1.284 104 Y HN 0.417 nan 8.280 nan 0.000 0.466 105 L N 2.170 123.449 121.223 0.094 0.000 2.477 105 L HA 0.364 4.702 4.340 -0.003 0.000 0.220 105 L C 1.600 178.466 176.870 -0.006 0.000 1.106 105 L CA 0.558 55.449 54.840 0.085 0.000 0.851 105 L CB -0.512 41.724 42.059 0.295 0.000 0.994 105 L HN 1.205 nan 8.230 nan 0.000 0.462 106 G N 2.216 111.033 108.800 0.028 0.000 2.596 106 G HA2 -0.440 3.518 3.960 -0.003 0.000 0.304 106 G HA3 -0.440 3.518 3.960 -0.003 0.000 0.304 106 G C 0.430 175.120 174.900 -0.351 0.000 1.189 106 G CA 0.574 45.652 45.100 -0.038 0.000 0.986 106 G HN 0.518 nan 8.290 nan 0.000 0.548 107 D N 0.487 120.754 120.400 -0.222 0.000 2.328 107 D HA 0.326 4.964 4.640 -0.003 0.000 0.221 107 D C 1.393 177.629 176.300 -0.105 0.000 1.072 107 D CA 0.660 54.517 54.000 -0.239 0.000 0.850 107 D CB -0.497 40.271 40.800 -0.053 0.000 0.922 107 D HN 0.945 nan 8.370 nan 0.000 0.516 108 F N -0.930 119.099 119.950 0.131 0.000 2.748 108 F HA -0.320 4.206 4.527 -0.001 0.000 0.370 108 F C 1.689 177.568 175.800 0.131 0.000 0.620 108 F CA 0.957 59.053 58.000 0.161 0.000 1.233 108 F CB -0.936 38.165 39.000 0.169 0.000 1.708 108 F HN 0.100 nan 8.300 nan 0.000 0.298 109 K N -0.196 120.341 120.400 0.228 0.000 2.306 109 K HA 0.270 4.588 4.320 -0.003 0.000 0.200 109 K C 1.637 178.299 176.600 0.103 0.000 1.083 109 K CA 1.503 57.883 56.287 0.155 0.000 0.959 109 K CB 0.498 33.067 32.500 0.115 0.000 0.994 109 K HN 0.410 nan 8.250 nan 0.000 0.492 110 S N -1.057 114.687 115.700 0.072 0.000 2.298 110 S HA -0.072 4.397 4.470 -0.003 0.000 0.249 110 S C 1.033 175.638 174.600 0.008 0.000 0.952 110 S CA 0.191 58.408 58.200 0.029 0.000 1.557 110 S CB -0.507 62.692 63.200 -0.001 0.000 1.218 110 S HN 0.119 nan 8.310 nan 0.000 0.613 111 T N 0.840 115.404 114.554 0.018 0.000 3.434 111 T HA 0.511 4.860 4.350 -0.003 0.000 0.249 111 T C 0.912 175.635 174.700 0.040 0.000 1.050 111 T CA 0.333 62.448 62.100 0.024 0.000 0.952 111 T CB -0.391 68.492 68.868 0.025 0.000 1.046 111 T HN 0.634 nan 8.240 nan 0.000 0.590 112 G N -0.619 108.155 108.800 -0.044 0.000 2.557 112 G HA2 0.694 4.652 3.960 -0.003 0.000 0.292 112 G HA3 0.694 4.652 3.960 -0.003 0.000 0.292 112 G C 0.058 174.637 174.900 -0.536 0.000 1.237 112 G CA -0.320 44.620 45.100 -0.266 0.000 0.978 112 G HN 0.795 nan 8.290 nan 0.000 0.498 113 G N -1.723 106.370 108.800 -1.178 0.000 2.356 113 G HA2 0.432 4.390 3.960 -0.003 0.000 0.281 113 G HA3 0.432 4.390 3.960 -0.003 0.000 0.281 113 G C -1.745 172.595 174.900 -0.933 0.000 1.246 113 G CA -0.712 43.871 45.100 -0.862 0.000 0.889 113 G HN 0.797 nan 8.290 nan 0.000 0.486 114 I N 0.638 121.003 120.570 -0.342 0.000 2.656 114 I HA 0.577 4.745 4.170 -0.003 0.000 0.292 114 I C -0.951 175.223 176.117 0.094 0.000 1.144 114 I CA -0.771 60.443 61.300 -0.144 0.000 1.038 114 I CB 2.220 40.050 38.000 -0.284 0.000 1.244 114 I HN 0.660 nan 8.210 nan 0.000 0.420 115 F N 4.016 123.986 119.950 0.033 0.000 2.593 115 F HA 0.990 5.515 4.527 -0.003 0.000 0.320 115 F C -0.665 174.974 175.800 -0.269 0.000 1.060 115 F CA -0.830 57.126 58.000 -0.074 0.000 0.940 115 F CB 1.549 40.572 39.000 0.038 0.000 1.268 115 F HN 0.426 nan 8.300 nan 0.000 0.475 116 A N 1.512 124.242 122.820 -0.150 0.000 2.384 116 A HA 1.032 5.350 4.320 -0.003 0.000 0.312 116 A C -1.010 176.559 177.584 -0.025 0.000 1.113 116 A CA -0.292 51.484 52.037 -0.433 0.000 0.779 116 A CB 1.246 19.676 19.000 -0.950 0.000 1.307 116 A HN 2.063 nan 8.150 nan 0.000 0.436 117 A N -0.147 122.639 122.820 -0.056 0.000 2.566 117 A HA 0.772 5.091 4.320 -0.003 0.000 0.290 117 A C -0.004 177.514 177.584 -0.110 0.000 1.071 117 A CA 0.129 52.125 52.037 -0.069 0.000 0.658 117 A CB 0.014 18.983 19.000 -0.052 0.000 1.285 117 A HN 2.111 nan 8.150 nan 0.000 0.427 118 T N -1.506 112.947 114.554 -0.168 0.000 2.754 118 T HA 0.371 4.720 4.350 -0.003 0.000 0.286 118 T C 0.962 175.577 174.700 -0.141 0.000 0.997 118 T CA 0.581 62.605 62.100 -0.127 0.000 0.982 118 T CB 0.541 69.341 68.868 -0.113 0.000 1.027 118 T HN 0.990 nan 8.240 nan 0.000 0.529 119 E N 0.290 120.464 120.200 -0.044 0.000 2.472 119 E HA -0.146 4.202 4.350 -0.003 0.000 0.200 119 E C 0.993 177.710 176.600 0.195 0.000 1.046 119 E CA 1.137 57.590 56.400 0.088 0.000 0.871 119 E CB -0.571 29.250 29.700 0.201 0.000 0.806 119 E HN 0.768 nan 8.360 nan 0.000 0.533 120 N N -0.162 118.516 118.700 -0.037 0.000 2.205 120 N HA 0.183 4.921 4.740 -0.003 0.000 0.201 120 N C 0.499 175.760 175.510 -0.414 0.000 1.128 120 N CA 0.300 53.315 53.050 -0.058 0.000 0.867 120 N CB 1.448 39.917 38.487 -0.029 0.000 0.996 120 N HN 0.299 nan 8.380 nan 0.000 0.503 121 G N 0.488 108.679 108.800 -1.016 0.000 2.132 121 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.234 121 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.234 121 G C -0.698 173.834 174.900 -0.613 0.000 0.989 121 G CA -0.197 44.059 45.100 -1.405 0.000 0.676 121 G HN 0.260 nan 8.290 nan 0.000 0.522 122 D N 0.536 120.698 120.400 -0.398 0.000 2.332 122 D HA 0.437 5.075 4.640 -0.003 0.000 0.252 122 D C 0.816 176.988 176.300 -0.214 0.000 1.050 122 D CA -0.327 53.521 54.000 -0.253 0.000 0.970 122 D CB 0.397 41.096 40.800 -0.169 0.000 1.141 122 D HN 0.126 nan 8.370 nan 0.000 0.485 123 N N 0.472 119.071 118.700 -0.169 0.000 2.708 123 N HA -0.153 4.585 4.740 -0.003 0.000 0.255 123 N C -0.604 174.824 175.510 -0.136 0.000 1.046 123 N CA 0.211 53.183 53.050 -0.131 0.000 0.715 123 N CB -1.077 37.351 38.487 -0.098 0.000 0.895 123 N HN 0.340 nan 8.380 nan 0.000 0.545 124 L N 0.580 121.692 121.223 -0.185 0.000 2.513 124 L HA 0.053 4.392 4.340 -0.003 0.000 0.272 124 L C 1.066 177.887 176.870 -0.082 0.000 1.187 124 L CA 1.121 55.857 54.840 -0.174 0.000 0.895 124 L CB -0.093 41.725 42.059 -0.402 0.000 1.147 124 L HN 0.253 nan 8.230 nan 0.000 0.483 125 Q N 2.231 122.025 119.800 -0.009 0.000 2.353 125 Q HA 0.343 4.681 4.340 -0.003 0.000 0.268 125 Q C -1.010 175.022 176.000 0.054 0.000 1.045 125 Q CA -0.812 54.991 55.803 -0.000 0.000 0.811 125 Q CB 2.652 31.369 28.738 -0.036 0.000 1.305 125 Q HN 0.393 nan 8.270 nan 0.000 0.447 126 D N 3.134 123.570 120.400 0.060 0.000 2.441 126 D HA 0.114 4.752 4.640 -0.003 0.000 0.221 126 D C 0.825 177.156 176.300 0.051 0.000 1.156 126 D CA -0.030 54.024 54.000 0.090 0.000 0.896 126 D CB 0.967 41.817 40.800 0.084 0.000 1.028 126 D HN 0.446 nan 8.370 nan 0.000 0.509 127 I N 1.479 122.044 120.570 -0.008 0.000 2.193 127 I HA -0.070 4.098 4.170 -0.003 0.000 0.240 127 I C 1.079 177.191 176.117 -0.007 0.000 1.084 127 I CA 1.012 62.278 61.300 -0.057 0.000 1.365 127 I CB -0.129 37.730 38.000 -0.235 0.000 1.064 127 I HN 0.275 nan 8.210 nan 0.000 0.410 128 I N 1.920 122.469 120.570 -0.034 0.000 2.448 128 I HA 0.219 4.387 4.170 -0.003 0.000 0.281 128 I C 0.499 176.613 176.117 -0.004 0.000 1.027 128 I CA -0.776 60.495 61.300 -0.049 0.000 1.111 128 I CB 1.150 39.020 38.000 -0.215 0.000 1.236 128 I HN 0.132 nan 8.210 nan 0.000 0.452 129 E N 4.867 125.090 120.200 0.038 0.000 2.442 129 E HA -0.073 4.275 4.350 -0.003 0.000 0.262 129 E C 0.450 177.078 176.600 0.046 0.000 1.004 129 E CA 0.198 56.634 56.400 0.059 0.000 0.928 129 E CB 1.429 31.157 29.700 0.048 0.000 0.937 129 E HN 0.569 nan 8.360 nan 0.000 0.446 130 D N 4.018 124.470 120.400 0.088 0.000 2.110 130 D HA -0.170 4.468 4.640 -0.003 0.000 0.202 130 D C 1.748 178.064 176.300 0.027 0.000 0.975 130 D CA 0.733 54.776 54.000 0.073 0.000 0.839 130 D CB -0.199 40.734 40.800 0.221 0.000 0.996 130 D HN 0.285 nan 8.370 nan 0.000 0.464 131 L N 1.155 122.394 121.223 0.027 0.000 2.179 131 L HA 0.029 4.368 4.340 -0.003 0.000 0.208 131 L C 2.435 179.295 176.870 -0.016 0.000 1.096 131 L CA 1.327 56.170 54.840 0.004 0.000 0.779 131 L CB -0.768 41.295 42.059 0.007 0.000 0.922 131 L HN 0.191 nan 8.230 nan 0.000 0.443 132 S N -2.616 113.075 115.700 -0.014 0.000 2.562 132 S HA 0.048 4.517 4.470 -0.003 0.000 0.221 132 S C 0.931 175.492 174.600 -0.065 0.000 0.975 132 S CA 0.243 58.427 58.200 -0.027 0.000 0.918 132 S CB -0.861 62.335 63.200 -0.008 0.000 0.772 132 S HN 0.482 nan 8.310 nan 0.000 0.531 133 T N -2.416 112.083 114.554 -0.091 0.000 2.908 133 T HA 0.804 5.153 4.350 -0.003 0.000 0.290 133 T C 0.666 175.201 174.700 -0.275 0.000 1.034 133 T CA -0.394 61.572 62.100 -0.224 0.000 1.010 133 T CB 1.767 70.554 68.868 -0.134 0.000 1.068 133 T HN 0.089 nan 8.240 nan 0.000 0.481 134 A N 0.886 123.423 122.820 -0.472 0.000 2.208 134 A HA 0.289 4.607 4.320 -0.003 0.000 0.209 134 A C 0.316 177.770 177.584 -0.217 0.000 1.161 134 A CA -0.274 51.581 52.037 -0.303 0.000 0.782 134 A CB -0.929 17.905 19.000 -0.277 0.000 0.816 134 A HN 0.841 nan 8.150 nan 0.000 0.477 135 Y N -1.357 118.906 120.300 -0.063 0.000 2.597 135 Y HA 0.236 4.784 4.550 -0.003 0.000 0.336 135 Y C 0.431 176.290 175.900 -0.068 0.000 1.216 135 Y CA -0.433 57.633 58.100 -0.056 0.000 1.463 135 Y CB 0.333 38.716 38.460 -0.127 0.000 1.303 135 Y HN 0.094 nan 8.280 nan 0.000 0.576 136 C N 5.286 124.702 119.300 0.192 0.000 2.455 136 C HA 0.448 4.906 4.460 -0.003 0.000 0.321 136 C C -0.160 174.922 174.990 0.153 0.000 1.102 136 C CA -1.141 57.955 59.018 0.130 0.000 1.413 136 C CB -1.202 26.686 27.740 0.247 0.000 1.952 136 C HN 0.622 nan 8.230 nan 0.000 0.428 137 I N 3.630 124.175 120.570 -0.042 0.000 2.315 137 I HA 0.225 4.394 4.170 -0.003 0.000 0.291 137 I C 1.147 177.232 176.117 -0.053 0.000 1.006 137 I CA 0.096 61.371 61.300 -0.041 0.000 1.265 137 I CB 0.806 38.620 38.000 -0.311 0.000 1.387 137 I HN 0.660 nan 8.210 nan 0.000 0.475 138 N N 3.650 122.358 118.700 0.012 0.000 2.387 138 N HA 0.001 4.740 4.740 -0.003 0.000 0.176 138 N C 0.040 175.522 175.510 -0.048 0.000 1.022 138 N CA 0.898 53.870 53.050 -0.131 0.000 0.883 138 N CB 0.684 39.008 38.487 -0.273 0.000 1.019 138 N HN 0.677 nan 8.380 nan 0.000 0.435 139 D N -0.723 119.706 120.400 0.048 0.000 2.665 139 D HA 0.362 5.000 4.640 -0.003 0.000 0.287 139 D C -0.978 175.390 176.300 0.114 0.000 1.266 139 D CA -0.313 53.729 54.000 0.070 0.000 0.830 139 D CB 1.992 42.849 40.800 0.095 0.000 1.356 139 D HN 0.143 nan 8.370 nan 0.000 0.437 140 M N -0.819 118.831 119.600 0.084 0.000 2.833 140 M HA 0.642 5.120 4.480 -0.003 0.000 0.270 140 M C -1.979 174.350 176.300 0.049 0.000 1.209 140 M CA -0.934 54.422 55.300 0.092 0.000 0.826 140 M CB 2.391 34.942 32.600 -0.082 0.000 1.657 140 M HN 0.101 nan 8.290 nan 0.000 0.492 141 V N 1.667 121.629 119.914 0.079 0.000 2.752 141 V HA 0.573 4.692 4.120 -0.003 0.000 0.302 141 V C -1.860 174.312 176.094 0.130 0.000 1.133 141 V CA -0.384 61.988 62.300 0.120 0.000 0.919 141 V CB 2.141 34.097 31.823 0.221 0.000 1.026 141 V HN 0.820 nan 8.190 nan 0.000 0.429 142 F N 5.012 125.018 119.950 0.095 0.000 2.429 142 F HA 0.452 4.977 4.527 -0.002 0.000 0.348 142 F C 0.838 176.627 175.800 -0.018 0.000 1.109 142 F CA 0.094 58.047 58.000 -0.078 0.000 1.232 142 F CB 0.982 39.708 39.000 -0.456 0.000 1.157 142 F HN 0.790 nan 8.300 nan 0.000 0.564 143 D N -0.372 120.135 120.400 0.178 0.000 2.466 143 D HA 0.145 4.784 4.640 -0.003 0.000 0.262 143 D C 0.902 177.216 176.300 0.025 0.000 1.177 143 D CA -0.463 53.652 54.000 0.191 0.000 1.035 143 D CB 0.514 41.474 40.800 0.266 0.000 1.105 143 D HN 0.373 nan 8.370 nan 0.000 0.551 144 S N -1.011 114.778 115.700 0.148 0.000 2.507 144 S HA -0.134 4.334 4.470 -0.003 0.000 0.235 144 S C 1.181 175.893 174.600 0.186 0.000 0.988 144 S CA 0.484 58.817 58.200 0.221 0.000 0.944 144 S CB -0.467 62.859 63.200 0.211 0.000 0.762 144 S HN 0.491 nan 8.310 nan 0.000 0.526 145 K N 0.491 120.941 120.400 0.084 0.000 2.426 145 K HA 0.287 4.605 4.320 -0.003 0.000 0.193 145 K C 1.382 178.000 176.600 0.031 0.000 1.028 145 K CA 0.426 56.768 56.287 0.091 0.000 1.047 145 K CB -0.006 32.554 32.500 0.100 0.000 0.821 145 K HN 0.533 nan 8.250 nan 0.000 0.513 146 G N 0.828 109.478 108.800 -0.250 0.000 2.195 146 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.224 146 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.224 146 G C 0.430 175.394 174.900 0.105 0.000 0.990 146 G CA -0.268 44.630 45.100 -0.338 0.000 0.639 146 G HN 0.487 nan 8.290 nan 0.000 0.514 147 G N -0.200 108.660 108.800 0.100 0.000 2.588 147 G HA2 0.837 4.795 3.960 -0.003 0.000 0.281 147 G HA3 0.837 4.795 3.960 -0.003 0.000 0.281 147 G C -0.298 174.665 174.900 0.105 0.000 1.236 147 G CA -0.127 44.995 45.100 0.037 0.000 0.969 147 G HN 1.479 nan 8.290 nan 0.000 0.504 148 F N -2.980 116.723 119.950 -0.411 0.000 2.678 148 F HA 0.634 5.159 4.527 -0.003 0.000 0.308 148 F C -1.937 173.656 175.800 -0.345 0.000 1.118 148 F CA -2.123 55.675 58.000 -0.337 0.000 0.959 148 F CB 1.039 39.665 39.000 -0.623 0.000 1.305 148 F HN 0.420 nan 8.300 nan 0.000 0.443 149 Y N 2.473 122.880 120.300 0.178 0.000 2.361 149 Y HA 0.671 5.219 4.550 -0.003 0.000 0.332 149 Y C -0.324 175.702 175.900 0.210 0.000 1.101 149 Y CA -0.994 57.169 58.100 0.105 0.000 1.137 149 Y CB 1.657 40.174 38.460 0.095 0.000 1.207 149 Y HN 0.673 nan 8.280 nan 0.000 0.463 150 F N -0.905 119.168 119.950 0.205 0.000 2.603 150 F HA 0.818 5.343 4.527 -0.003 0.000 0.317 150 F C -0.662 175.221 175.800 0.139 0.000 1.066 150 F CA -1.246 56.846 58.000 0.152 0.000 0.941 150 F CB 1.397 40.463 39.000 0.111 0.000 1.291 150 F HN 0.376 nan 8.300 nan 0.000 0.472 151 T N -0.444 114.351 114.554 0.401 0.000 2.767 151 T HA 0.292 4.640 4.350 -0.003 0.000 0.284 151 T C -0.997 173.966 174.700 0.438 0.000 0.973 151 T CA -0.625 61.655 62.100 0.300 0.000 0.996 151 T CB 1.199 70.202 68.868 0.225 0.000 0.927 151 T HN 0.681 nan 8.240 nan 0.000 0.456 152 D N 2.291 122.938 120.400 0.412 0.000 2.380 152 D HA 0.168 4.807 4.640 -0.003 0.000 0.230 152 D C -1.026 175.489 176.300 0.358 0.000 1.154 152 D CA -1.068 53.201 54.000 0.448 0.000 0.859 152 D CB 0.078 41.201 40.800 0.538 0.000 1.045 152 D HN 0.528 nan 8.370 nan 0.000 0.495 153 F N 5.206 125.263 119.950 0.178 0.000 2.626 153 F HA 0.299 4.826 4.527 -0.000 0.000 0.353 153 F C 0.080 175.962 175.800 0.137 0.000 1.230 153 F CA -0.225 57.854 58.000 0.131 0.000 1.298 153 F CB -0.285 38.787 39.000 0.119 0.000 1.670 153 F HN 0.157 nan 8.300 nan 0.000 0.633 154 R N 1.567 122.091 120.500 0.040 0.000 2.774 154 R HA 0.708 5.047 4.340 -0.003 0.000 0.272 154 R C 0.095 176.362 176.300 -0.055 0.000 1.000 154 R CA -0.600 55.516 56.100 0.027 0.000 0.906 154 R CB 1.871 32.237 30.300 0.110 0.000 1.227 154 R HN 0.603 nan 8.270 nan 0.000 0.468 155 G N 0.640 109.422 108.800 -0.029 0.000 2.508 155 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.220 155 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.220 155 G C -1.388 173.512 174.900 -0.001 0.000 1.287 155 G CA 0.017 45.059 45.100 -0.098 0.000 0.916 155 G HN 0.792 nan 8.290 nan 0.000 0.574 156 Y N -3.842 116.425 120.300 -0.054 0.000 2.871 156 Y HA 0.616 5.162 4.550 -0.007 0.000 0.331 156 Y C 1.638 177.525 175.900 -0.022 0.000 1.378 156 Y CA 0.428 58.496 58.100 -0.053 0.000 1.079 156 Y CB 0.056 38.497 38.460 -0.032 0.000 1.441 156 Y HN 1.792 nan 8.280 nan 0.000 0.446 157 S N 0.345 116.203 115.700 0.262 0.000 2.427 157 S HA -0.346 4.122 4.470 -0.003 0.000 0.261 157 S C 1.421 176.069 174.600 0.079 0.000 1.091 157 S CA 2.798 61.094 58.200 0.161 0.000 1.251 157 S CB -1.883 61.428 63.200 0.185 0.000 1.160 157 S HN 1.372 nan 8.310 nan 0.000 0.436 158 T N -1.798 112.823 114.554 0.111 0.000 3.206 158 T HA 0.358 4.706 4.350 -0.003 0.000 0.253 158 T C 0.128 174.726 174.700 -0.170 0.000 1.042 158 T CA 0.027 62.133 62.100 0.010 0.000 0.931 158 T CB -0.597 68.326 68.868 0.092 0.000 1.029 158 T HN 0.443 nan 8.240 nan 0.000 0.564 159 N N 1.949 120.377 118.700 -0.453 0.000 2.790 159 N HA 0.368 5.106 4.740 -0.003 0.000 0.256 159 N C -3.251 172.034 175.510 -0.375 0.000 1.409 159 N CA -2.075 50.641 53.050 -0.556 0.000 0.799 159 N CB 1.408 39.181 38.487 -1.189 0.000 1.170 159 N HN 0.007 nan 8.380 nan 0.000 0.507 160 P HA 0.138 nan 4.420 nan 0.000 0.235 160 P C 0.575 177.829 177.300 -0.075 0.000 1.765 160 P CA 0.110 63.145 63.100 -0.109 0.000 1.034 160 P CB -0.053 31.610 31.700 -0.061 0.000 1.984 161 L N -0.524 120.651 121.223 -0.080 0.000 2.418 161 L HA 0.104 4.443 4.340 -0.003 0.000 0.218 161 L C 1.695 178.595 176.870 0.050 0.000 1.125 161 L CA 0.318 55.148 54.840 -0.016 0.000 0.835 161 L CB -0.526 41.522 42.059 -0.019 0.000 0.953 161 L HN 0.281 nan 8.230 nan 0.000 0.454 162 G N -0.574 108.246 108.800 0.033 0.000 2.588 162 G HA2 0.506 4.465 3.960 -0.003 0.000 0.278 162 G HA3 0.506 4.465 3.960 -0.003 0.000 0.278 162 G C -0.089 174.863 174.900 0.086 0.000 1.307 162 G CA 0.421 45.577 45.100 0.094 0.000 1.016 162 G HN 0.299 nan 8.290 nan 0.000 0.503 163 G N -2.993 105.868 108.800 0.102 0.000 2.317 163 G HA2 0.492 4.450 3.960 -0.003 0.000 0.293 163 G HA3 0.492 4.450 3.960 -0.003 0.000 0.293 163 G C -1.956 172.867 174.900 -0.128 0.000 1.287 163 G CA -0.149 44.905 45.100 -0.077 0.000 0.850 163 G HN 1.113 nan 8.290 nan 0.000 0.515 164 V N 0.239 119.888 119.914 -0.442 0.000 2.604 164 V HA 0.778 4.896 4.120 -0.003 0.000 0.305 164 V C -1.227 174.396 176.094 -0.786 0.000 1.043 164 V CA -0.640 61.419 62.300 -0.402 0.000 0.888 164 V CB 1.434 33.114 31.823 -0.239 0.000 0.995 164 V HN 0.679 nan 8.190 nan 0.000 0.429 165 Y N 2.521 122.430 120.300 -0.651 0.000 2.545 165 Y HA 0.609 5.157 4.550 -0.003 0.000 0.348 165 Y C -0.834 174.756 175.900 -0.518 0.000 1.002 165 Y CA -1.041 56.660 58.100 -0.666 0.000 1.039 165 Y CB 1.866 39.679 38.460 -1.079 0.000 1.271 165 Y HN 0.620 nan 8.280 nan 0.000 0.467 166 Y N 1.423 121.535 120.300 -0.314 0.000 2.335 166 Y HA 0.706 5.254 4.550 -0.003 0.000 0.338 166 Y C -1.263 174.389 175.900 -0.414 0.000 0.977 166 Y CA -1.323 56.486 58.100 -0.484 0.000 1.114 166 Y CB 1.145 39.303 38.460 -0.503 0.000 1.182 166 Y HN 0.398 nan 8.280 nan 0.000 0.463 167 V N 6.459 125.591 119.914 -1.305 0.000 2.394 167 V HA 0.302 4.421 4.120 -0.003 0.000 0.282 167 V C -0.149 175.252 176.094 -1.155 0.000 1.031 167 V CA -0.806 60.859 62.300 -1.058 0.000 0.881 167 V CB 1.172 32.183 31.823 -1.353 0.000 0.982 167 V HN 0.939 nan 8.190 nan 0.000 0.451 168 S N 5.273 120.642 115.700 -0.552 0.000 2.573 168 S HA 0.142 4.610 4.470 -0.003 0.000 0.277 168 S C -1.756 172.790 174.600 -0.090 0.000 1.346 168 S CA -0.703 57.337 58.200 -0.267 0.000 1.034 168 S CB 0.386 63.557 63.200 -0.049 0.000 0.879 168 S HN 0.575 nan 8.310 nan 0.000 0.528 169 P HA -0.146 nan 4.420 nan 0.000 0.218 169 P C 0.754 177.899 177.300 -0.258 0.000 1.146 169 P CA 1.518 64.611 63.100 -0.012 0.000 0.813 169 P CB -0.145 31.561 31.700 0.010 0.000 0.778 170 D N -1.830 118.467 120.400 -0.171 0.000 2.340 170 D HA -0.094 4.544 4.640 -0.003 0.000 0.220 170 D C 0.566 176.793 176.300 -0.123 0.000 1.039 170 D CA -0.254 53.603 54.000 -0.239 0.000 0.866 170 D CB -1.305 39.446 40.800 -0.082 0.000 0.913 170 D HN 0.272 nan 8.370 nan 0.000 0.523 171 F N -0.653 119.331 119.950 0.056 0.000 3.034 171 F HA -0.304 4.222 4.527 -0.002 0.000 0.286 171 F C 1.353 177.170 175.800 0.030 0.000 0.804 171 F CA 0.039 58.078 58.000 0.066 0.000 1.161 171 F CB -1.441 37.672 39.000 0.188 0.000 1.317 171 F HN 0.114 nan 8.300 nan 0.000 0.453 172 R N -0.074 120.519 120.500 0.155 0.000 2.265 172 R HA 0.088 4.426 4.340 -0.003 0.000 0.194 172 R C 0.861 177.200 176.300 0.065 0.000 0.931 172 R CA 1.277 57.436 56.100 0.099 0.000 1.032 172 R CB 0.567 30.905 30.300 0.064 0.000 0.980 172 R HN 0.335 nan 8.270 nan 0.000 0.497 173 T N -2.039 112.538 114.554 0.038 0.000 2.861 173 T HA 0.549 4.897 4.350 -0.003 0.000 0.287 173 T C -0.449 174.242 174.700 -0.014 0.000 1.003 173 T CA -0.745 61.369 62.100 0.024 0.000 0.977 173 T CB 2.455 71.339 68.868 0.027 0.000 0.996 173 T HN -0.243 nan 8.240 nan 0.000 0.448 174 V N 3.005 122.935 119.914 0.028 0.000 2.409 174 V HA 0.605 4.724 4.120 -0.003 0.000 0.291 174 V C -0.024 176.124 176.094 0.091 0.000 1.020 174 V CA -0.611 61.708 62.300 0.031 0.000 0.848 174 V CB 1.673 33.558 31.823 0.104 0.000 0.990 174 V HN 1.147 nan 8.190 nan 0.000 0.430 175 T N 7.149 121.753 114.554 0.084 0.000 2.812 175 T HA 0.458 4.806 4.350 -0.003 0.000 0.282 175 T C -2.777 171.984 174.700 0.102 0.000 0.990 175 T CA -1.431 60.735 62.100 0.110 0.000 0.960 175 T CB 2.042 70.967 68.868 0.095 0.000 0.948 175 T HN 0.350 nan 8.240 nan 0.000 0.438 176 P HA 0.232 nan 4.420 nan 0.000 0.271 176 P C 0.295 177.471 177.300 -0.207 0.000 1.220 176 P CA -0.335 62.667 63.100 -0.164 0.000 0.768 176 P CB 0.585 32.251 31.700 -0.056 0.000 0.848 177 I N 3.117 123.488 120.570 -0.331 0.000 2.899 177 I HA 0.268 4.437 4.170 -0.003 0.000 0.257 177 I C 1.085 177.065 176.117 -0.228 0.000 1.115 177 I CA 0.751 61.932 61.300 -0.199 0.000 1.451 177 I CB -0.245 37.679 38.000 -0.128 0.000 1.251 177 I HN 0.305 nan 8.210 nan 0.000 0.456 178 I N 0.132 120.513 120.570 -0.314 0.000 2.692 178 I HA 0.265 4.433 4.170 -0.003 0.000 0.293 178 I C -1.169 174.765 176.117 -0.305 0.000 1.200 178 I CA -0.335 60.812 61.300 -0.255 0.000 1.036 178 I CB 2.244 40.112 38.000 -0.220 0.000 1.258 178 I HN 0.116 nan 8.210 nan 0.000 0.421 179 Q N 4.065 123.739 119.800 -0.209 0.000 2.962 179 Q HA 0.525 4.864 4.340 -0.003 0.000 0.282 179 Q C -0.477 175.464 176.000 -0.098 0.000 1.058 179 Q CA -0.957 54.752 55.803 -0.158 0.000 0.854 179 Q CB 1.207 29.885 28.738 -0.099 0.000 1.441 179 Q HN 0.693 nan 8.270 nan 0.000 0.497 180 N N 0.096 118.763 118.700 -0.054 0.000 2.758 180 N HA -0.165 4.573 4.740 -0.003 0.000 0.248 180 N C -1.355 174.128 175.510 -0.046 0.000 1.076 180 N CA 0.809 53.835 53.050 -0.039 0.000 0.696 180 N CB -1.212 37.259 38.487 -0.027 0.000 0.979 180 N HN 0.434 nan 8.380 nan 0.000 0.550 181 I N 0.529 121.059 120.570 -0.067 0.000 2.404 181 I HA 0.126 4.294 4.170 -0.003 0.000 0.293 181 I C 0.473 176.560 176.117 -0.051 0.000 0.992 181 I CA -0.557 60.695 61.300 -0.081 0.000 1.149 181 I CB 1.682 39.574 38.000 -0.179 0.000 1.315 181 I HN -0.094 nan 8.210 nan 0.000 0.446 182 S N 5.306 120.989 115.700 -0.028 0.000 3.517 182 S HA 0.188 4.656 4.470 -0.003 0.000 0.284 182 S C -0.105 174.452 174.600 -0.072 0.000 1.260 182 S CA -0.359 57.812 58.200 -0.048 0.000 0.975 182 S CB -0.440 62.754 63.200 -0.011 0.000 1.540 182 S HN 0.506 nan 8.310 nan 0.000 0.506 183 V N 0.494 120.339 119.914 -0.114 0.000 4.700 183 V HA -0.209 3.909 4.120 -0.003 0.000 0.388 183 V C 0.620 176.662 176.094 -0.085 0.000 0.654 183 V CA 0.244 62.409 62.300 -0.225 0.000 1.587 183 V CB -2.452 29.113 31.823 -0.431 0.000 1.932 183 V HN 0.903 nan 8.190 nan 0.000 0.480 184 A N 3.147 125.982 122.820 0.024 0.000 2.440 184 A HA 0.695 5.014 4.320 -0.003 0.000 0.251 184 A C 0.825 178.558 177.584 0.248 0.000 1.089 184 A CA 0.786 52.874 52.037 0.084 0.000 0.779 184 A CB 0.759 19.795 19.000 0.060 0.000 1.022 184 A HN 0.843 nan 8.150 nan 0.000 0.492 185 N N 1.664 120.497 118.700 0.221 0.000 3.420 185 N HA 0.153 4.892 4.740 -0.003 0.000 0.211 185 N C 0.890 176.484 175.510 0.140 0.000 1.201 185 N CA 0.842 54.057 53.050 0.276 0.000 1.134 185 N CB -0.092 38.560 38.487 0.276 0.000 1.366 185 N HN 0.740 nan 8.380 nan 0.000 0.606 186 G N 1.200 110.055 108.800 0.091 0.000 2.527 186 G HA2 0.484 4.442 3.960 -0.003 0.000 0.248 186 G HA3 0.484 4.442 3.960 -0.003 0.000 0.248 186 G C -0.591 174.366 174.900 0.096 0.000 1.231 186 G CA -0.135 45.000 45.100 0.057 0.000 0.838 186 G HN 0.428 nan 8.290 nan 0.000 0.570 187 I N 0.248 120.881 120.570 0.104 0.000 2.787 187 I HA 0.651 4.820 4.170 -0.003 0.000 0.294 187 I C -0.788 175.423 176.117 0.156 0.000 1.365 187 I CA -0.721 60.656 61.300 0.128 0.000 1.029 187 I CB 2.009 40.082 38.000 0.120 0.000 1.313 187 I HN 0.850 nan 8.210 nan 0.000 0.431 188 A N 6.964 129.897 122.820 0.188 0.000 2.604 188 A HA 0.758 5.077 4.320 -0.003 0.000 0.295 188 A C -2.200 175.518 177.584 0.223 0.000 1.067 188 A CA -0.510 51.662 52.037 0.225 0.000 0.683 188 A CB 1.657 20.803 19.000 0.244 0.000 1.281 188 A HN 0.621 nan 8.150 nan 0.000 0.407 189 L N 1.759 123.097 121.223 0.193 0.000 2.325 189 L HA 0.557 4.895 4.340 -0.003 0.000 0.278 189 L C 1.054 178.017 176.870 0.154 0.000 1.023 189 L CA -0.643 54.268 54.840 0.118 0.000 0.811 189 L CB 2.160 44.286 42.059 0.111 0.000 1.249 189 L HN 0.967 nan 8.230 nan 0.000 0.431 190 S N -0.819 114.955 115.700 0.122 0.000 2.608 190 S HA 0.032 4.500 4.470 -0.003 0.000 0.261 190 S C 1.313 175.896 174.600 -0.028 0.000 1.314 190 S CA -0.016 58.252 58.200 0.113 0.000 0.992 190 S CB 1.006 64.275 63.200 0.114 0.000 0.935 190 S HN 0.819 nan 8.310 nan 0.000 0.564 191 T N -1.465 113.016 114.554 -0.122 0.000 2.803 191 T HA -0.190 4.158 4.350 -0.003 0.000 0.269 191 T C 1.074 175.775 174.700 0.003 0.000 1.052 191 T CA 1.491 63.465 62.100 -0.210 0.000 1.136 191 T CB -0.861 67.921 68.868 -0.143 0.000 0.864 191 T HN 0.828 nan 8.240 nan 0.000 0.467 192 D N 1.063 121.475 120.400 0.020 0.000 2.339 192 D HA 0.021 4.659 4.640 -0.003 0.000 0.217 192 D C 0.670 176.993 176.300 0.039 0.000 1.050 192 D CA 0.112 54.136 54.000 0.040 0.000 0.856 192 D CB -0.663 40.152 40.800 0.025 0.000 0.922 192 D HN 0.651 nan 8.370 nan 0.000 0.518 193 E N -1.158 119.064 120.200 0.037 0.000 2.971 193 E HA -0.245 4.103 4.350 -0.003 0.000 0.278 193 E C 0.498 177.084 176.600 -0.023 0.000 1.009 193 E CA 0.666 57.086 56.400 0.033 0.000 0.862 193 E CB -0.759 28.995 29.700 0.090 0.000 1.436 193 E HN 0.067 nan 8.360 nan 0.000 0.434 194 K N -0.329 120.043 120.400 -0.047 0.000 2.354 194 K HA 0.192 4.511 4.320 -0.003 0.000 0.194 194 K C -0.239 176.271 176.600 -0.151 0.000 1.038 194 K CA 0.365 56.602 56.287 -0.083 0.000 1.052 194 K CB 1.210 33.675 32.500 -0.058 0.000 0.861 194 K HN 0.022 nan 8.250 nan 0.000 0.535 195 V N 1.572 121.378 119.914 -0.180 0.000 2.588 195 V HA 0.399 4.517 4.120 -0.003 0.000 0.304 195 V C -1.279 174.582 176.094 -0.388 0.000 1.042 195 V CA -1.167 60.934 62.300 -0.330 0.000 0.877 195 V CB 1.907 33.499 31.823 -0.385 0.000 0.996 195 V HN -0.082 nan 8.190 nan 0.000 0.425 196 L N 4.912 125.844 121.223 -0.485 0.000 2.322 196 L HA 0.673 5.011 4.340 -0.003 0.000 0.281 196 L C -1.352 175.259 176.870 -0.432 0.000 1.014 196 L CA -0.190 54.406 54.840 -0.407 0.000 0.815 196 L CB 1.443 43.227 42.059 -0.459 0.000 1.247 196 L HN 0.648 nan 8.230 nan 0.000 0.421 197 W N 5.004 126.249 121.300 -0.092 0.000 2.478 197 W HA 0.729 5.386 4.660 -0.004 0.000 0.318 197 W C -0.842 175.659 176.519 -0.030 0.000 1.062 197 W CA -0.658 56.656 57.345 -0.051 0.000 1.210 197 W CB 1.811 31.253 29.460 -0.029 0.000 1.325 197 W HN 0.211 nan 8.180 nan 0.000 0.496 198 V N 2.462 122.511 119.914 0.225 0.000 2.760 198 V HA 0.546 4.664 4.120 -0.003 0.000 0.309 198 V C -0.117 176.106 176.094 0.215 0.000 1.077 198 V CA -1.067 61.320 62.300 0.144 0.000 0.910 198 V CB 1.983 33.803 31.823 -0.004 0.000 1.008 198 V HN 0.526 nan 8.190 nan 0.000 0.424 199 T N 0.225 114.884 114.554 0.175 0.000 2.824 199 T HA 0.626 4.974 4.350 -0.003 0.000 0.280 199 T C -0.518 174.281 174.700 0.164 0.000 0.995 199 T CA -0.614 61.606 62.100 0.200 0.000 1.009 199 T CB 1.814 70.742 68.868 0.099 0.000 0.955 199 T HN 0.779 nan 8.240 nan 0.000 0.452 200 E N 2.600 122.929 120.200 0.215 0.000 2.063 200 E HA 0.261 4.609 4.350 -0.003 0.000 0.265 200 E C 0.581 177.242 176.600 0.102 0.000 0.919 200 E CA -0.562 55.928 56.400 0.149 0.000 0.756 200 E CB 0.526 30.375 29.700 0.248 0.000 1.120 200 E HN 0.770 nan 8.360 nan 0.000 0.414 201 T N 1.808 116.391 114.554 0.049 0.000 2.652 201 T HA -0.199 4.150 4.350 -0.003 0.000 0.267 201 T C 1.764 176.477 174.700 0.022 0.000 1.039 201 T CA 2.102 64.216 62.100 0.022 0.000 1.153 201 T CB -0.252 68.632 68.868 0.027 0.000 0.863 201 T HN 0.654 nan 8.240 nan 0.000 0.428 202 T N -0.574 113.983 114.554 0.006 0.000 3.148 202 T HA 0.438 4.787 4.350 -0.003 0.000 0.253 202 T C 1.512 176.257 174.700 0.075 0.000 1.134 202 T CA 0.561 62.683 62.100 0.036 0.000 1.051 202 T CB -0.096 68.793 68.868 0.034 0.000 0.959 202 T HN 0.321 nan 8.240 nan 0.000 0.525 203 A N 0.965 123.837 122.820 0.087 0.000 2.469 203 A HA 0.406 4.725 4.320 -0.003 0.000 0.245 203 A C 0.737 178.407 177.584 0.143 0.000 1.221 203 A CA -0.415 51.689 52.037 0.113 0.000 0.946 203 A CB -0.135 18.929 19.000 0.107 0.000 1.049 203 A HN 0.345 nan 8.150 nan 0.000 0.529 204 N N 0.538 119.331 118.700 0.154 0.000 2.705 204 N HA -0.138 4.600 4.740 -0.003 0.000 0.255 204 N C -0.587 175.108 175.510 0.308 0.000 1.008 204 N CA 1.011 54.211 53.050 0.249 0.000 0.742 204 N CB -0.800 37.832 38.487 0.243 0.000 0.906 204 N HN 0.703 nan 8.380 nan 0.000 0.541 205 R N -0.169 120.481 120.500 0.249 0.000 2.795 205 R HA 0.598 4.937 4.340 -0.003 0.000 0.275 205 R C -0.572 175.823 176.300 0.158 0.000 0.981 205 R CA -0.984 55.101 56.100 -0.026 0.000 0.917 205 R CB 1.700 31.798 30.300 -0.336 0.000 1.202 205 R HN 0.082 nan 8.270 nan 0.000 0.469 206 L N 2.097 123.253 121.223 -0.113 0.000 2.313 206 L HA 0.390 4.728 4.340 -0.003 0.000 0.283 206 L C -0.882 175.892 176.870 -0.161 0.000 1.013 206 L CA -0.200 54.657 54.840 0.028 0.000 0.816 206 L CB 1.093 43.038 42.059 -0.190 0.000 1.236 206 L HN 0.533 nan 8.230 nan 0.000 0.419 207 H N 4.733 123.807 119.070 0.006 0.000 2.458 207 H HA 0.444 4.998 4.556 -0.003 0.000 0.330 207 H C -0.776 174.499 175.328 -0.087 0.000 1.111 207 H CA -0.703 55.309 56.048 -0.061 0.000 1.245 207 H CB 1.968 31.689 29.762 -0.069 0.000 1.456 207 H HN 0.520 nan 8.280 nan 0.000 0.488 208 R N 3.727 124.152 120.500 -0.126 0.000 2.439 208 R HA 0.404 4.742 4.340 -0.003 0.000 0.310 208 R C -1.372 174.719 176.300 -0.350 0.000 0.955 208 R CA -0.607 55.218 56.100 -0.458 0.000 0.853 208 R CB 0.587 30.554 30.300 -0.555 0.000 1.171 208 R HN 0.550 nan 8.270 nan 0.000 0.449 209 I N 3.918 124.244 120.570 -0.407 0.000 2.382 209 I HA 0.368 4.537 4.170 -0.003 0.000 0.286 209 I C -0.070 175.859 176.117 -0.314 0.000 1.002 209 I CA -0.801 60.324 61.300 -0.292 0.000 1.135 209 I CB 2.003 39.853 38.000 -0.249 0.000 1.288 209 I HN 0.647 nan 8.210 nan 0.000 0.448 210 A N 8.066 130.744 122.820 -0.238 0.000 2.309 210 A HA 0.729 5.047 4.320 -0.003 0.000 0.290 210 A C -0.402 177.079 177.584 -0.172 0.000 1.206 210 A CA -0.272 51.644 52.037 -0.202 0.000 0.850 210 A CB 0.269 19.180 19.000 -0.148 0.000 1.118 210 A HN 0.705 nan 8.150 nan 0.000 0.523 211 L N 2.122 123.244 121.223 -0.169 0.000 2.344 211 L HA 0.425 4.763 4.340 -0.003 0.000 0.272 211 L C 0.507 177.311 176.870 -0.111 0.000 1.035 211 L CA -0.911 53.842 54.840 -0.145 0.000 0.807 211 L CB 1.073 43.038 42.059 -0.157 0.000 1.237 211 L HN 0.638 nan 8.230 nan 0.000 0.442 212 E N 0.567 120.706 120.200 -0.101 0.000 2.376 212 E HA 0.017 4.366 4.350 -0.003 0.000 0.254 212 E C 0.020 176.577 176.600 -0.072 0.000 1.213 212 E CA -0.231 56.120 56.400 -0.082 0.000 0.945 212 E CB 0.661 30.312 29.700 -0.080 0.000 1.057 212 E HN 0.500 nan 8.360 nan 0.000 0.479 213 D N 0.539 120.905 120.400 -0.056 0.000 2.263 213 D HA -0.159 4.479 4.640 -0.003 0.000 0.208 213 D C 1.061 177.330 176.300 -0.052 0.000 0.971 213 D CA 1.097 55.071 54.000 -0.045 0.000 0.867 213 D CB -0.070 40.711 40.800 -0.031 0.000 0.929 213 D HN 0.399 nan 8.370 nan 0.000 0.492 214 D N -0.939 119.422 120.400 -0.065 0.000 2.371 214 D HA 0.007 4.646 4.640 -0.003 0.000 0.221 214 D C 1.735 177.956 176.300 -0.132 0.000 0.986 214 D CA 0.979 54.933 54.000 -0.077 0.000 0.899 214 D CB -0.489 40.270 40.800 -0.068 0.000 0.902 214 D HN 0.217 nan 8.370 nan 0.000 0.530 215 G N -0.147 108.574 108.800 -0.131 0.000 2.212 215 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.266 215 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.266 215 G C 1.060 175.835 174.900 -0.208 0.000 0.978 215 G CA 1.357 46.352 45.100 -0.174 0.000 0.632 215 G HN 0.929 nan 8.290 nan 0.000 0.537 216 V N -3.656 116.151 119.914 -0.179 0.000 3.359 216 V HA 0.435 4.553 4.120 -0.003 0.000 0.245 216 V C 1.104 177.141 176.094 -0.095 0.000 1.247 216 V CA 1.220 63.441 62.300 -0.133 0.000 1.145 216 V CB 0.175 31.928 31.823 -0.117 0.000 0.906 216 V HN 0.264 nan 8.190 nan 0.000 0.464 217 T N 3.068 117.564 114.554 -0.097 0.000 2.869 217 T HA 0.599 4.948 4.350 -0.003 0.000 0.295 217 T C -0.013 174.620 174.700 -0.111 0.000 0.987 217 T CA 0.088 62.130 62.100 -0.096 0.000 1.109 217 T CB 1.344 70.160 68.868 -0.087 0.000 0.932 217 T HN 0.252 nan 8.240 nan 0.000 0.518 218 I N 3.120 123.618 120.570 -0.120 0.000 2.474 218 I HA 0.138 4.306 4.170 -0.003 0.000 0.287 218 I C 1.069 177.100 176.117 -0.144 0.000 1.048 218 I CA -0.617 60.603 61.300 -0.133 0.000 1.383 218 I CB 0.780 38.700 38.000 -0.133 0.000 1.412 218 I HN 0.525 nan 8.210 nan 0.000 0.531 219 Q N 6.414 126.131 119.800 -0.139 0.000 2.474 219 Q HA 0.141 4.480 4.340 -0.003 0.000 0.256 219 Q C -2.196 173.680 176.000 -0.208 0.000 1.048 219 Q CA -1.545 54.172 55.803 -0.144 0.000 0.922 219 Q CB -0.111 28.562 28.738 -0.108 0.000 1.288 219 Q HN 0.336 nan 8.270 nan 0.000 0.484 220 P HA -0.140 nan 4.420 nan 0.000 0.260 220 P C -0.981 175.988 177.300 -0.552 0.000 1.172 220 P CA 0.592 63.298 63.100 -0.657 0.000 0.760 220 P CB -0.015 31.301 31.700 -0.641 0.000 0.773 221 F N 1.171 121.094 119.950 -0.044 0.000 3.100 221 F HA -0.211 4.314 4.527 -0.003 0.000 0.284 221 F C 1.584 177.349 175.800 -0.059 0.000 0.875 221 F CA 0.950 58.923 58.000 -0.045 0.000 1.039 221 F CB -2.608 36.370 39.000 -0.036 0.000 1.111 221 F HN 0.460 nan 8.300 nan 0.000 0.575 222 G N -0.461 108.326 108.800 -0.022 0.000 2.712 222 G HA2 0.336 4.294 3.960 -0.003 0.000 0.212 222 G HA3 0.336 4.294 3.960 -0.003 0.000 0.212 222 G C 0.654 175.508 174.900 -0.077 0.000 1.142 222 G CA 0.445 45.513 45.100 -0.054 0.000 0.789 222 G HN 0.812 nan 8.290 nan 0.000 0.535 223 A N 0.968 123.755 122.820 -0.055 0.000 2.249 223 A HA 0.684 5.003 4.320 -0.003 0.000 0.314 223 A C 0.341 177.908 177.584 -0.027 0.000 1.290 223 A CA 0.017 52.020 52.037 -0.057 0.000 0.893 223 A CB 0.464 19.438 19.000 -0.044 0.000 1.165 223 A HN 0.410 nan 8.150 nan 0.000 0.530 224 T N -0.878 113.640 114.554 -0.061 0.000 2.864 224 T HA 0.699 5.048 4.350 -0.003 0.000 0.289 224 T C -0.586 174.027 174.700 -0.145 0.000 1.082 224 T CA -0.708 61.348 62.100 -0.072 0.000 1.009 224 T CB 1.140 69.969 68.868 -0.066 0.000 1.234 224 T HN 0.303 nan 8.240 nan 0.000 0.526 225 I N 2.976 123.438 120.570 -0.180 0.000 2.503 225 I HA 0.295 4.464 4.170 -0.003 0.000 0.277 225 I C -1.515 174.465 176.117 -0.228 0.000 1.078 225 I CA -2.656 58.448 61.300 -0.326 0.000 1.184 225 I CB 0.722 38.456 38.000 -0.443 0.000 1.353 225 I HN 0.609 nan 8.210 nan 0.000 0.490 226 P HA -0.079 nan 4.420 nan 0.000 0.229 226 P C -0.261 176.978 177.300 -0.101 0.000 1.160 226 P CA 0.916 63.934 63.100 -0.137 0.000 0.777 226 P CB 0.528 32.174 31.700 -0.090 0.000 0.814 227 Y N -0.878 119.186 120.300 -0.393 0.000 2.436 227 Y HA 0.402 4.953 4.550 0.002 0.000 0.327 227 Y C -1.446 174.120 175.900 -0.557 0.000 1.138 227 Y CA -1.353 56.497 58.100 -0.417 0.000 1.042 227 Y CB 1.023 39.147 38.460 -0.560 0.000 1.302 227 Y HN -0.309 nan 8.280 nan 0.000 0.439 228 Y N 5.968 125.781 120.300 -0.812 0.000 2.342 228 Y HA 0.438 4.989 4.550 0.002 0.000 0.338 228 Y C -0.453 175.020 175.900 -0.712 0.000 0.965 228 Y CA -0.579 57.191 58.100 -0.549 0.000 1.159 228 Y CB 0.505 38.762 38.460 -0.338 0.000 1.157 228 Y HN 0.461 nan 8.280 nan 0.000 0.486 229 F N 0.881 120.780 119.950 -0.086 0.000 2.373 229 F HA 0.460 4.984 4.527 -0.004 0.000 0.302 229 F C 0.903 176.733 175.800 0.051 0.000 1.247 229 F CA -0.034 58.010 58.000 0.073 0.000 1.169 229 F CB 0.784 39.892 39.000 0.181 0.000 1.309 229 F HN 0.238 nan 8.300 nan 0.000 0.537 230 T N -0.555 114.192 114.554 0.323 0.000 2.894 230 T HA 0.595 4.943 4.350 -0.003 0.000 0.309 230 T C -0.745 174.058 174.700 0.171 0.000 1.208 230 T CA 0.074 62.286 62.100 0.188 0.000 1.016 230 T CB 1.083 70.023 68.868 0.121 0.000 1.192 230 T HN 1.322 nan 8.240 nan 0.000 0.491 231 G N 2.407 111.286 108.800 0.133 0.000 2.675 231 G HA2 0.004 3.963 3.960 -0.003 0.000 0.686 231 G HA3 0.004 3.963 3.960 -0.003 0.000 0.686 231 G C -0.968 174.009 174.900 0.129 0.000 1.215 231 G CA -0.511 44.663 45.100 0.123 0.000 0.777 231 G HN 1.101 nan 8.290 nan 0.000 0.638 232 H N 0.949 120.042 119.070 0.038 0.000 2.548 232 H HA 0.397 4.951 4.556 -0.004 0.000 0.331 232 H C 1.096 176.427 175.328 0.004 0.000 1.093 232 H CA 0.698 56.763 56.048 0.029 0.000 1.367 232 H CB 1.680 31.451 29.762 0.014 0.000 1.455 232 H HN 0.763 nan 8.280 nan 0.000 0.519 233 E N 2.656 122.638 120.200 -0.364 0.000 2.132 233 E HA 0.223 4.571 4.350 -0.003 0.000 0.193 233 E C 0.212 176.710 176.600 -0.171 0.000 0.951 233 E CA 0.497 56.519 56.400 -0.631 0.000 0.843 233 E CB 0.492 29.846 29.700 -0.578 0.000 0.807 233 E HN 0.890 nan 8.360 nan 0.000 0.467 234 G N 0.301 109.064 108.800 -0.062 0.000 2.313 234 G HA2 0.129 4.087 3.960 -0.003 0.000 0.296 234 G HA3 0.129 4.087 3.960 -0.003 0.000 0.296 234 G C -3.028 171.800 174.900 -0.120 0.000 1.356 234 G CA -0.884 44.185 45.100 -0.051 0.000 0.833 234 G HN -0.078 nan 8.290 nan 0.000 0.552 235 P HA 0.230 nan 4.420 nan 0.000 0.271 235 P C -0.795 176.426 177.300 -0.132 0.000 1.216 235 P CA 0.408 63.249 63.100 -0.431 0.000 0.776 235 P CB 2.113 33.291 31.700 -0.871 0.000 0.881 236 D N 0.944 121.294 120.400 -0.083 0.000 2.730 236 D HA 0.188 4.827 4.640 -0.003 0.000 0.202 236 D C -0.010 176.254 176.300 -0.060 0.000 1.283 236 D CA -0.271 53.714 54.000 -0.025 0.000 1.159 236 D CB 0.607 41.413 40.800 0.009 0.000 1.167 236 D HN 0.256 nan 8.370 nan 0.000 0.557 237 S N -0.646 114.977 115.700 -0.129 0.000 2.593 237 S HA 0.423 4.891 4.470 -0.003 0.000 0.269 237 S C 0.386 174.847 174.600 -0.232 0.000 1.334 237 S CA -0.516 57.514 58.200 -0.284 0.000 1.015 237 S CB 0.516 63.245 63.200 -0.785 0.000 0.912 237 S HN 0.589 nan 8.310 nan 0.000 0.541 238 C N -0.170 119.023 119.300 -0.179 0.000 3.241 238 C HA 0.962 5.420 4.460 -0.003 0.000 0.312 238 C C -0.285 174.741 174.990 0.061 0.000 1.350 238 C CA -1.240 57.766 59.018 -0.019 0.000 1.415 238 C CB 0.275 28.045 27.740 0.051 0.000 1.770 238 C HN 1.218 nan 8.230 nan 0.000 0.466 239 C N 1.183 120.583 119.300 0.167 0.000 3.318 239 C HA 0.908 5.366 4.460 -0.003 0.000 0.322 239 C C -0.538 174.650 174.990 0.330 0.000 1.398 239 C CA -0.669 58.499 59.018 0.251 0.000 1.339 239 C CB 0.581 28.487 27.740 0.277 0.000 1.668 239 C HN 1.415 nan 8.230 nan 0.000 0.462 240 I N -0.034 120.738 120.570 0.337 0.000 3.023 240 I HA 0.925 5.093 4.170 -0.003 0.000 0.312 240 I C -0.813 175.512 176.117 0.348 0.000 1.056 240 I CA -0.391 61.110 61.300 0.335 0.000 1.033 240 I CB 1.960 40.061 38.000 0.169 0.000 1.233 240 I HN 0.887 nan 8.210 nan 0.000 0.462 241 D N 0.690 121.260 120.400 0.283 0.000 2.525 241 D HA 0.276 4.914 4.640 -0.003 0.000 0.249 241 D C 0.731 177.052 176.300 0.035 0.000 1.072 241 D CA -0.385 53.615 54.000 0.001 0.000 1.067 241 D CB 1.296 42.086 40.800 -0.017 0.000 1.282 241 D HN 0.625 nan 8.370 nan 0.000 0.587 242 S N -1.109 114.574 115.700 -0.028 0.000 2.469 242 S HA -0.155 4.314 4.470 -0.003 0.000 0.238 242 S C 0.570 175.204 174.600 0.057 0.000 0.998 242 S CA 0.765 58.995 58.200 0.050 0.000 0.957 242 S CB -0.358 62.852 63.200 0.015 0.000 0.764 242 S HN 0.458 nan 8.310 nan 0.000 0.514 243 D N 1.103 121.550 120.400 0.078 0.000 2.340 243 D HA 0.170 4.808 4.640 -0.003 0.000 0.217 243 D C -0.012 176.331 176.300 0.071 0.000 1.081 243 D CA 0.089 54.142 54.000 0.088 0.000 0.842 243 D CB -0.130 40.769 40.800 0.164 0.000 0.934 243 D HN 0.196 nan 8.370 nan 0.000 0.511 244 D N 0.307 120.747 120.400 0.067 0.000 3.090 244 D HA -0.151 4.488 4.640 -0.003 0.000 0.215 244 D C -0.282 176.045 176.300 0.045 0.000 1.140 244 D CA 0.481 54.521 54.000 0.066 0.000 0.937 244 D CB -0.936 39.913 40.800 0.082 0.000 1.108 244 D HN 0.296 nan 8.370 nan 0.000 0.420 245 N N 0.492 119.228 118.700 0.060 0.000 2.503 245 N HA 0.370 5.109 4.740 -0.003 0.000 0.267 245 N C 0.098 175.584 175.510 -0.040 0.000 1.214 245 N CA -0.143 52.881 53.050 -0.043 0.000 0.959 245 N CB 1.175 39.629 38.487 -0.055 0.000 1.142 245 N HN 0.182 nan 8.380 nan 0.000 0.455 246 L N 2.169 123.258 121.223 -0.224 0.000 2.333 246 L HA 0.397 4.735 4.340 -0.003 0.000 0.280 246 L C -1.481 175.335 176.870 -0.090 0.000 1.004 246 L CA -0.584 54.153 54.840 -0.173 0.000 0.820 246 L CB 0.619 42.325 42.059 -0.589 0.000 1.247 246 L HN 0.389 nan 8.230 nan 0.000 0.416 247 Y N 4.416 124.762 120.300 0.076 0.000 2.335 247 Y HA 0.595 5.144 4.550 -0.002 0.000 0.339 247 Y C -0.247 175.696 175.900 0.072 0.000 0.987 247 Y CA -0.843 57.307 58.100 0.083 0.000 1.140 247 Y CB 1.697 40.188 38.460 0.051 0.000 1.173 247 Y HN 0.254 nan 8.280 nan 0.000 0.486 248 V N 3.802 123.841 119.914 0.208 0.000 2.378 248 V HA 0.577 4.695 4.120 -0.003 0.000 0.288 248 V C 0.033 176.178 176.094 0.085 0.000 1.016 248 V CA -1.101 61.293 62.300 0.157 0.000 0.840 248 V CB 1.179 33.173 31.823 0.284 0.000 0.994 248 V HN 0.894 nan 8.190 nan 0.000 0.431 249 A N 7.154 129.991 122.820 0.029 0.000 2.450 249 A HA 0.675 4.993 4.320 -0.003 0.000 0.255 249 A C 0.029 177.611 177.584 -0.004 0.000 1.096 249 A CA -0.212 51.839 52.037 0.022 0.000 0.778 249 A CB 0.148 19.163 19.000 0.026 0.000 1.031 249 A HN 0.685 nan 8.150 nan 0.000 0.494 250 M N 3.286 122.889 119.600 0.004 0.000 2.055 250 M HA 0.149 4.627 4.480 -0.003 0.000 0.347 250 M C -0.745 175.577 176.300 0.036 0.000 1.123 250 M CA -0.606 54.681 55.300 -0.022 0.000 1.035 250 M CB 0.240 32.830 32.600 -0.016 0.000 1.484 250 M HN 0.673 nan 8.290 nan 0.000 0.428 251 Y N 2.346 122.604 120.300 -0.069 0.000 2.569 251 Y HA 0.361 4.908 4.550 -0.004 0.000 0.332 251 Y C 1.317 177.189 175.900 -0.047 0.000 1.120 251 Y CA 1.777 59.853 58.100 -0.040 0.000 1.416 251 Y CB 0.404 38.847 38.460 -0.029 0.000 1.210 251 Y HN 0.998 nan 8.280 nan 0.000 0.528 252 G N 4.267 112.718 108.800 -0.583 0.000 2.176 252 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.253 252 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.253 252 G C 0.693 175.504 174.900 -0.149 0.000 0.979 252 G CA 0.541 45.389 45.100 -0.419 0.000 0.641 252 G HN 0.631 nan 8.290 nan 0.000 0.530 253 Q N -0.459 119.281 119.800 -0.101 0.000 2.246 253 Q HA 0.411 4.750 4.340 -0.003 0.000 0.222 253 Q C 1.623 177.600 176.000 -0.038 0.000 0.851 253 Q CA 0.259 56.041 55.803 -0.036 0.000 0.945 253 Q CB 1.042 29.779 28.738 -0.002 0.000 1.122 253 Q HN 1.474 nan 8.270 nan 0.000 0.508 254 G N 3.034 111.799 108.800 -0.058 0.000 2.323 254 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.292 254 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.292 254 G C -0.064 174.796 174.900 -0.066 0.000 1.040 254 G CA 1.020 46.080 45.100 -0.068 0.000 0.942 254 G HN 0.436 nan 8.290 nan 0.000 0.506 255 R N -2.932 117.543 120.500 -0.041 0.000 2.728 255 R HA 0.771 5.110 4.340 -0.003 0.000 0.274 255 R C -1.550 174.747 176.300 -0.005 0.000 1.030 255 R CA -1.107 54.975 56.100 -0.030 0.000 0.876 255 R CB 1.253 31.547 30.300 -0.011 0.000 1.259 255 R HN 0.427 nan 8.270 nan 0.000 0.468 256 V N 1.693 121.608 119.914 0.002 0.000 2.638 256 V HA 0.477 4.596 4.120 -0.003 0.000 0.306 256 V C -0.636 175.466 176.094 0.013 0.000 1.052 256 V CA -0.781 61.536 62.300 0.029 0.000 0.885 256 V CB 1.814 33.665 31.823 0.045 0.000 0.999 256 V HN 0.537 nan 8.190 nan 0.000 0.424 257 L N 4.406 125.645 121.223 0.026 0.000 2.325 257 L HA 0.733 5.071 4.340 -0.003 0.000 0.278 257 L C -0.761 175.958 176.870 -0.251 0.000 1.023 257 L CA -0.836 53.931 54.840 -0.122 0.000 0.811 257 L CB 2.141 44.161 42.059 -0.066 0.000 1.249 257 L HN 0.384 nan 8.230 nan 0.000 0.431 258 V N 2.373 121.995 119.914 -0.486 0.000 2.448 258 V HA 0.480 4.599 4.120 -0.003 0.000 0.295 258 V C -0.617 175.037 176.094 -0.733 0.000 1.025 258 V CA -0.552 61.424 62.300 -0.539 0.000 0.859 258 V CB 1.475 33.049 31.823 -0.415 0.000 0.988 258 V HN 0.383 nan 8.190 nan 0.000 0.431 259 F N 2.865 122.585 119.950 -0.383 0.000 2.538 259 F HA 0.569 5.094 4.527 -0.004 0.000 0.325 259 F C 0.591 176.187 175.800 -0.341 0.000 1.066 259 F CA -0.844 56.941 58.000 -0.358 0.000 0.946 259 F CB 1.605 40.340 39.000 -0.441 0.000 1.199 259 F HN 0.648 nan 8.300 nan 0.000 0.473 260 N N 0.930 119.600 118.700 -0.051 0.000 2.366 260 N HA 0.133 4.871 4.740 -0.003 0.000 0.277 260 N C 0.532 176.048 175.510 0.011 0.000 1.275 260 N CA -0.664 52.347 53.050 -0.065 0.000 0.964 260 N CB 0.236 38.697 38.487 -0.044 0.000 1.167 260 N HN 0.685 nan 8.380 nan 0.000 0.568 261 K N -0.875 119.561 120.400 0.060 0.000 2.360 261 K HA -0.071 4.247 4.320 -0.003 0.000 0.201 261 K C 1.004 177.805 176.600 0.335 0.000 1.046 261 K CA 1.087 57.486 56.287 0.186 0.000 0.940 261 K CB -0.109 32.476 32.500 0.141 0.000 0.748 261 K HN 0.400 nan 8.250 nan 0.000 0.465 262 R N 0.069 120.744 120.500 0.291 0.000 2.317 262 R HA 0.081 4.420 4.340 -0.003 0.000 0.208 262 R C 0.516 177.076 176.300 0.433 0.000 0.914 262 R CA 0.453 56.778 56.100 0.374 0.000 1.060 262 R CB 0.540 31.061 30.300 0.369 0.000 1.015 262 R HN 0.549 nan 8.270 nan 0.000 0.498 263 G N 0.368 109.386 108.800 0.363 0.000 2.132 263 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.234 263 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.234 263 G C -0.363 174.566 174.900 0.049 0.000 0.989 263 G CA -0.328 44.865 45.100 0.156 0.000 0.676 263 G HN 0.290 nan 8.290 nan 0.000 0.522 264 Y N 1.172 121.550 120.300 0.130 0.000 2.334 264 Y HA 0.511 5.060 4.550 -0.001 0.000 0.328 264 Y C -1.644 174.257 175.900 0.001 0.000 1.130 264 Y CA -2.256 55.902 58.100 0.096 0.000 1.163 264 Y CB 1.797 40.282 38.460 0.040 0.000 1.207 264 Y HN -0.012 nan 8.280 nan 0.000 0.471 265 P HA 0.087 nan 4.420 nan 0.000 0.271 265 P C 0.130 177.293 177.300 -0.228 0.000 1.220 265 P CA 0.404 63.216 63.100 -0.481 0.000 0.768 265 P CB 0.965 32.344 31.700 -0.535 0.000 0.848 266 I N -0.032 120.373 120.570 -0.276 0.000 4.557 266 I HA 0.526 4.695 4.170 -0.003 0.000 0.333 266 I C 0.366 176.501 176.117 0.030 0.000 1.332 266 I CA -0.330 60.894 61.300 -0.126 0.000 1.240 266 I CB 0.942 38.793 38.000 -0.249 0.000 1.312 266 I HN 0.317 nan 8.210 nan 0.000 0.457 267 G N 1.119 109.886 108.800 -0.055 0.000 2.677 267 G HA2 0.582 4.540 3.960 -0.003 0.000 0.291 267 G HA3 0.582 4.540 3.960 -0.003 0.000 0.291 267 G C -2.187 172.654 174.900 -0.097 0.000 1.435 267 G CA -0.436 44.680 45.100 0.028 0.000 0.826 267 G HN 0.183 nan 8.290 nan 0.000 0.491 268 Q N -0.112 119.651 119.800 -0.063 0.000 2.284 268 Q HA 0.607 4.946 4.340 -0.003 0.000 0.269 268 Q C -1.656 174.316 176.000 -0.046 0.000 1.026 268 Q CA -0.671 55.095 55.803 -0.061 0.000 0.831 268 Q CB 2.192 30.905 28.738 -0.042 0.000 1.322 268 Q HN 0.519 nan 8.270 nan 0.000 0.419 269 I N 5.069 125.616 120.570 -0.037 0.000 2.411 269 I HA 0.344 4.512 4.170 -0.003 0.000 0.284 269 I C -0.671 175.417 176.117 -0.048 0.000 1.012 269 I CA -0.602 60.673 61.300 -0.041 0.000 1.119 269 I CB 1.262 39.244 38.000 -0.030 0.000 1.261 269 I HN 0.458 nan 8.210 nan 0.000 0.448 270 L N 6.010 127.200 121.223 -0.056 0.000 2.357 270 L HA 0.509 4.848 4.340 -0.003 0.000 0.273 270 L C -0.256 176.536 176.870 -0.130 0.000 1.080 270 L CA -0.902 53.895 54.840 -0.071 0.000 0.803 270 L CB 1.258 43.289 42.059 -0.046 0.000 1.174 270 L HN 0.373 nan 8.230 nan 0.000 0.443 271 I N 2.882 123.344 120.570 -0.180 0.000 2.331 271 I HA 0.307 4.476 4.170 -0.003 0.000 0.292 271 I C -2.097 173.877 176.117 -0.239 0.000 0.998 271 I CA -2.654 58.434 61.300 -0.355 0.000 1.267 271 I CB 0.966 38.721 38.000 -0.408 0.000 1.386 271 I HN 0.214 nan 8.210 nan 0.000 0.476 272 P HA 0.119 nan 4.420 nan 0.000 0.261 272 P C 0.875 178.166 177.300 -0.014 0.000 1.183 272 P CA 0.813 63.879 63.100 -0.055 0.000 0.761 272 P CB 0.478 32.206 31.700 0.046 0.000 0.785 273 G N 3.547 112.362 108.800 0.025 0.000 2.175 273 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.244 273 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.244 273 G C 1.264 176.218 174.900 0.091 0.000 0.982 273 G CA 0.382 45.535 45.100 0.089 0.000 0.641 273 G HN 0.643 nan 8.290 nan 0.000 0.527 274 R N 0.357 120.871 120.500 0.023 0.000 2.091 274 R HA -0.079 4.260 4.340 -0.003 0.000 0.238 274 R C 1.583 177.886 176.300 0.005 0.000 1.136 274 R CA 1.864 57.965 56.100 0.003 0.000 0.959 274 R CB -0.657 29.627 30.300 -0.026 0.000 0.856 274 R HN 0.269 nan 8.270 nan 0.000 0.437 275 D N 1.207 121.615 120.400 0.012 0.000 2.221 275 D HA -0.137 4.501 4.640 -0.003 0.000 0.204 275 D C 0.931 177.234 176.300 0.006 0.000 0.982 275 D CA 1.370 55.376 54.000 0.009 0.000 0.857 275 D CB -0.058 40.751 40.800 0.015 0.000 0.934 275 D HN 0.492 nan 8.370 nan 0.000 0.475 276 E N -0.985 119.229 120.200 0.023 0.000 2.463 276 E HA 0.325 4.673 4.350 -0.003 0.000 0.193 276 E C 1.288 177.812 176.600 -0.126 0.000 1.041 276 E CA 0.368 56.768 56.400 0.000 0.000 0.879 276 E CB 0.474 30.240 29.700 0.110 0.000 0.997 276 E HN 0.202 nan 8.360 nan 0.000 0.478 277 G N 0.725 109.463 108.800 -0.104 0.000 2.157 277 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.248 277 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.248 277 G C -0.074 174.704 174.900 -0.204 0.000 0.979 277 G CA -0.193 44.811 45.100 -0.160 0.000 0.650 277 G HN 0.354 nan 8.290 nan 0.000 0.529 278 H N -0.195 118.874 119.070 -0.000 0.000 2.482 278 H HA 0.434 4.988 4.556 -0.002 0.000 0.344 278 H C 1.618 176.944 175.328 -0.002 0.000 1.151 278 H CA 0.197 56.251 56.048 0.009 0.000 1.300 278 H CB 0.812 30.586 29.762 0.021 0.000 1.494 278 H HN 0.175 nan 8.280 nan 0.000 0.542 279 M N 2.154 121.854 119.600 0.166 0.000 2.333 279 M HA -0.242 4.236 4.480 -0.003 0.000 0.199 279 M C 0.767 177.073 176.300 0.011 0.000 0.376 279 M CA 0.425 55.780 55.300 0.092 0.000 0.440 279 M CB -1.921 30.726 32.600 0.077 0.000 1.506 279 M HN 0.595 nan 8.290 nan 0.000 0.889 280 L N -1.007 120.210 121.223 -0.010 0.000 2.291 280 L HA -0.076 4.262 4.340 -0.003 0.000 0.214 280 L C 1.583 178.377 176.870 -0.128 0.000 1.120 280 L CA 0.746 55.544 54.840 -0.070 0.000 0.799 280 L CB -0.243 41.766 42.059 -0.085 0.000 0.925 280 L HN 0.354 nan 8.230 nan 0.000 0.446 281 R N 1.238 121.686 120.500 -0.087 0.000 4.792 281 R HA 0.063 4.402 4.340 -0.003 0.000 0.205 281 R C 0.216 176.582 176.300 0.110 0.000 1.875 281 R CA -0.214 55.844 56.100 -0.070 0.000 1.588 281 R CB -0.393 29.955 30.300 0.080 0.000 1.401 281 R HN 0.208 nan 8.270 nan 0.000 0.834 282 S N -0.202 115.537 115.700 0.065 0.000 2.455 282 S HA 0.053 4.522 4.470 -0.003 0.000 0.278 282 S C 1.275 175.984 174.600 0.181 0.000 1.216 282 S CA -0.576 57.683 58.200 0.098 0.000 1.055 282 S CB 1.337 64.554 63.200 0.027 0.000 0.939 282 S HN 0.457 nan 8.310 nan 0.000 0.494 283 T N -1.089 113.577 114.554 0.187 0.000 2.955 283 T HA 0.274 4.623 4.350 -0.003 0.000 0.251 283 T C 0.095 174.873 174.700 0.130 0.000 1.002 283 T CA 0.026 62.228 62.100 0.171 0.000 0.970 283 T CB -0.301 68.656 68.868 0.149 0.000 1.091 283 T HN 0.784 nan 8.240 nan 0.000 0.495 284 H N 1.528 120.631 119.070 0.055 0.000 3.029 284 H HA 0.530 5.085 4.556 -0.002 0.000 0.358 284 H C -3.219 172.125 175.328 0.027 0.000 1.129 284 H CA -1.404 54.669 56.048 0.041 0.000 1.230 284 H CB 2.970 32.751 29.762 0.032 0.000 1.827 284 H HN 0.026 nan 8.280 nan 0.000 0.530 285 P HA 0.321 nan 4.420 nan 0.000 0.304 285 P C -1.606 175.766 177.300 0.121 0.000 1.381 285 P CA -0.885 62.258 63.100 0.072 0.000 0.995 285 P CB 3.074 34.773 31.700 -0.003 0.000 1.194 286 Q N 1.356 121.131 119.800 -0.041 0.000 2.386 286 Q HA 0.527 4.865 4.340 -0.003 0.000 0.274 286 Q C -1.897 174.048 176.000 -0.091 0.000 1.011 286 Q CA -0.348 55.496 55.803 0.070 0.000 0.867 286 Q CB 1.365 30.272 28.738 0.281 0.000 1.409 286 Q HN 0.250 nan 8.270 nan 0.000 0.395 287 F N 2.506 122.457 119.950 0.000 0.000 2.385 287 F HA 0.491 5.016 4.527 -0.003 0.000 0.336 287 F C 0.483 175.974 175.800 -0.514 0.000 1.100 287 F CA -0.617 57.260 58.000 -0.205 0.000 1.116 287 F CB 0.874 39.743 39.000 -0.218 0.000 1.166 287 F HN 0.412 nan 8.300 nan 0.000 0.511 288 I N 5.092 125.391 120.570 -0.452 0.000 2.517 288 I HA 0.087 4.256 4.170 -0.003 0.000 0.285 288 I C -2.057 173.700 176.117 -0.601 0.000 1.106 288 I CA -1.679 59.067 61.300 -0.925 0.000 1.402 288 I CB 0.327 38.055 38.000 -0.453 0.000 1.399 288 I HN 0.260 nan 8.210 nan 0.000 0.535 289 P HA -0.085 nan 4.420 nan 0.000 0.263 289 P C 0.807 177.869 177.300 -0.395 0.000 1.168 289 P CA 0.860 63.625 63.100 -0.559 0.000 0.759 289 P CB 0.406 31.755 31.700 -0.585 0.000 0.782 290 G N 1.378 109.952 108.800 -0.376 0.000 2.168 290 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.263 290 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.263 290 G C 0.312 175.095 174.900 -0.194 0.000 0.977 290 G CA 0.605 45.551 45.100 -0.256 0.000 0.659 290 G HN 0.895 nan 8.290 nan 0.000 0.533 291 T N -2.849 111.582 114.554 -0.204 0.000 2.838 291 T HA 0.606 4.954 4.350 -0.003 0.000 0.292 291 T C 0.619 175.234 174.700 -0.142 0.000 1.113 291 T CA 0.222 62.234 62.100 -0.146 0.000 1.008 291 T CB 1.630 70.429 68.868 -0.115 0.000 1.259 291 T HN 0.507 nan 8.240 nan 0.000 0.520 292 N N -0.074 118.577 118.700 -0.081 0.000 2.238 292 N HA 0.057 4.795 4.740 -0.003 0.000 0.222 292 N C 0.057 175.660 175.510 0.156 0.000 1.133 292 N CA -0.450 52.588 53.050 -0.020 0.000 0.854 292 N CB 0.209 38.656 38.487 -0.067 0.000 1.041 292 N HN 0.773 nan 8.380 nan 0.000 0.510 293 Q N 1.082 120.920 119.800 0.063 0.000 2.288 293 Q HA 0.279 4.618 4.340 -0.003 0.000 0.258 293 Q C -1.251 174.669 176.000 -0.133 0.000 0.957 293 Q CA -0.611 55.156 55.803 -0.061 0.000 0.919 293 Q CB 0.867 29.525 28.738 -0.133 0.000 1.185 293 Q HN 0.286 nan 8.270 nan 0.000 0.408 294 L N 5.046 126.071 121.223 -0.331 0.000 2.322 294 L HA 0.500 4.839 4.340 -0.003 0.000 0.279 294 L C -1.164 175.441 176.870 -0.442 0.000 1.036 294 L CA -0.488 53.975 54.840 -0.629 0.000 0.807 294 L CB 1.357 42.897 42.059 -0.865 0.000 1.226 294 L HN 0.600 nan 8.230 nan 0.000 0.433 295 I N 5.686 126.028 120.570 -0.379 0.000 2.493 295 I HA 0.449 4.618 4.170 -0.003 0.000 0.298 295 I C -0.374 175.665 176.117 -0.130 0.000 0.998 295 I CA -0.433 60.695 61.300 -0.287 0.000 1.137 295 I CB 1.636 39.470 38.000 -0.276 0.000 1.310 295 I HN 0.519 nan 8.210 nan 0.000 0.445 296 I N 5.103 125.659 120.570 -0.023 0.000 2.534 296 I HA 0.319 4.488 4.170 -0.003 0.000 0.288 296 I C -0.233 175.979 176.117 0.160 0.000 1.077 296 I CA -0.606 60.732 61.300 0.064 0.000 1.051 296 I CB 2.154 40.189 38.000 0.059 0.000 1.234 296 I HN 0.632 nan 8.210 nan 0.000 0.425 297 C N 2.923 122.311 119.300 0.146 0.000 2.358 297 C HA 0.917 5.375 4.460 -0.003 0.000 0.342 297 C C 0.254 175.354 174.990 0.184 0.000 1.234 297 C CA -0.435 58.680 59.018 0.162 0.000 1.969 297 C CB 0.912 28.713 27.740 0.103 0.000 2.346 297 C HN 0.839 nan 8.230 nan 0.000 0.525 298 S N 1.259 117.089 115.700 0.217 0.000 2.656 298 S HA 0.842 5.311 4.470 -0.003 0.000 0.273 298 S C -1.399 173.311 174.600 0.182 0.000 1.168 298 S CA -0.525 57.790 58.200 0.192 0.000 0.817 298 S CB 1.688 64.991 63.200 0.173 0.000 1.146 298 S HN 1.285 nan 8.310 nan 0.000 0.475 299 N N 0.086 118.879 118.700 0.154 0.000 2.591 299 N HA 0.440 5.178 4.740 -0.003 0.000 0.263 299 N C -1.719 173.872 175.510 0.134 0.000 1.308 299 N CA -0.615 52.519 53.050 0.140 0.000 0.837 299 N CB 1.432 39.996 38.487 0.127 0.000 1.548 299 N HN 0.337 nan 8.380 nan 0.000 0.493 300 D N 0.472 120.953 120.400 0.135 0.000 2.615 300 D HA 0.363 5.001 4.640 -0.003 0.000 0.236 300 D C 0.886 177.265 176.300 0.131 0.000 1.233 300 D CA -0.372 53.716 54.000 0.146 0.000 0.829 300 D CB -0.226 40.682 40.800 0.180 0.000 1.024 300 D HN 0.633 nan 8.370 nan 0.000 0.490 301 I N 0.319 120.968 120.570 0.131 0.000 2.185 301 I HA -0.326 3.842 4.170 -0.003 0.000 0.246 301 I C 1.952 178.133 176.117 0.107 0.000 1.088 301 I CA 1.301 62.682 61.300 0.135 0.000 1.347 301 I CB -0.010 38.102 38.000 0.187 0.000 1.041 301 I HN 0.172 nan 8.210 nan 0.000 0.415 302 E N 0.095 120.349 120.200 0.091 0.000 2.160 302 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 302 E C 1.580 178.202 176.600 0.037 0.000 0.991 302 E CA 1.107 57.539 56.400 0.054 0.000 0.810 302 E CB -0.045 29.669 29.700 0.024 0.000 0.742 302 E HN 0.420 nan 8.360 nan 0.000 0.466 303 M N -0.625 119.009 119.600 0.058 0.000 2.475 303 M HA 0.201 4.680 4.480 -0.003 0.000 0.261 303 M C 0.817 177.182 176.300 0.109 0.000 1.177 303 M CA 0.283 55.621 55.300 0.064 0.000 0.979 303 M CB 0.435 33.075 32.600 0.067 0.000 1.482 303 M HN 0.202 nan 8.290 nan 0.000 0.484 304 G N 1.050 109.906 108.800 0.092 0.000 2.221 304 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.265 304 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.265 304 G C 0.427 175.380 174.900 0.089 0.000 1.041 304 G CA 0.189 45.339 45.100 0.083 0.000 0.807 304 G HN 0.641 nan 8.290 nan 0.000 0.502 305 G N -1.092 107.773 108.800 0.107 0.000 2.702 305 G HA2 0.863 4.821 3.960 -0.003 0.000 0.254 305 G HA3 0.863 4.821 3.960 -0.003 0.000 0.254 305 G C 0.748 175.693 174.900 0.074 0.000 1.380 305 G CA -0.000 45.153 45.100 0.089 0.000 1.042 305 G HN 1.087 nan 8.290 nan 0.000 0.557 306 G N -1.215 107.618 108.800 0.056 0.000 2.606 306 G HA2 0.486 4.444 3.960 -0.003 0.000 0.262 306 G HA3 0.486 4.444 3.960 -0.003 0.000 0.262 306 G C -0.565 174.367 174.900 0.053 0.000 1.394 306 G CA -0.215 44.910 45.100 0.042 0.000 1.044 306 G HN 0.697 nan 8.290 nan 0.000 0.553 307 S N -0.439 115.273 115.700 0.020 0.000 2.473 307 S HA 0.624 5.092 4.470 -0.003 0.000 0.307 307 S C -0.551 174.034 174.600 -0.025 0.000 1.094 307 S CA -0.338 57.873 58.200 0.018 0.000 1.070 307 S CB 1.550 64.746 63.200 -0.007 0.000 1.019 307 S HN 0.609 nan 8.310 nan 0.000 0.480 308 M N 3.473 123.078 119.600 0.009 0.000 2.484 308 M HA 0.587 5.066 4.480 -0.003 0.000 0.289 308 M C -2.311 173.944 176.300 -0.076 0.000 1.206 308 M CA -0.497 54.743 55.300 -0.100 0.000 0.892 308 M CB 1.370 33.850 32.600 -0.200 0.000 1.712 308 M HN 0.587 nan 8.290 nan 0.000 0.462 309 L N 4.198 125.339 121.223 -0.136 0.000 2.309 309 L HA 0.561 4.899 4.340 -0.003 0.000 0.282 309 L C -1.376 175.420 176.870 -0.123 0.000 1.036 309 L CA -0.672 54.185 54.840 0.029 0.000 0.806 309 L CB 1.281 43.478 42.059 0.231 0.000 1.220 309 L HN 0.701 nan 8.230 nan 0.000 0.429 310 Y N 0.483 120.843 120.300 0.099 0.000 2.621 310 Y HA 0.646 5.195 4.550 -0.002 0.000 0.334 310 Y C 0.378 176.256 175.900 -0.036 0.000 1.074 310 Y CA -0.602 57.539 58.100 0.068 0.000 1.149 310 Y CB 2.348 40.824 38.460 0.027 0.000 1.302 310 Y HN 0.417 nan 8.280 nan 0.000 0.501 311 T N 1.057 115.677 114.554 0.110 0.000 2.889 311 T HA 0.719 5.068 4.350 -0.003 0.000 0.315 311 T C -1.785 172.877 174.700 -0.063 0.000 1.291 311 T CA -0.469 61.572 62.100 -0.098 0.000 1.028 311 T CB 0.827 69.518 68.868 -0.295 0.000 1.235 311 T HN 0.897 nan 8.240 nan 0.000 0.491 312 V N 1.221 121.055 119.914 -0.134 0.000 3.253 312 V HA 0.732 4.850 4.120 -0.003 0.000 0.300 312 V C -1.569 174.432 176.094 -0.155 0.000 1.398 312 V CA -1.273 60.957 62.300 -0.118 0.000 1.067 312 V CB 2.110 33.867 31.823 -0.109 0.000 1.102 312 V HN 0.817 nan 8.190 nan 0.000 0.455 313 N N 1.272 119.878 118.700 -0.157 0.000 2.421 313 N HA 0.663 5.402 4.740 -0.003 0.000 0.285 313 N C 0.188 175.588 175.510 -0.183 0.000 1.027 313 N CA 0.477 53.435 53.050 -0.153 0.000 0.918 313 N CB 1.978 40.354 38.487 -0.184 0.000 1.152 313 N HN 1.217 nan 8.380 nan 0.000 0.485 314 G N 0.287 109.074 108.800 -0.021 0.000 2.543 314 G HA2 0.300 4.258 3.960 -0.003 0.000 0.290 314 G HA3 0.300 4.258 3.960 -0.003 0.000 0.290 314 G C 0.593 175.436 174.900 -0.095 0.000 1.310 314 G CA -0.439 44.703 45.100 0.071 0.000 1.025 314 G HN 0.463 nan 8.290 nan 0.000 0.502 315 F N 0.564 120.553 119.950 0.065 0.000 2.216 315 F HA 0.255 4.780 4.527 -0.003 0.000 0.300 315 F C 1.686 177.424 175.800 -0.105 0.000 1.085 315 F CA 1.666 59.534 58.000 -0.220 0.000 1.326 315 F CB 0.088 38.879 39.000 -0.349 0.000 1.027 315 F HN 0.521 nan 8.300 nan 0.000 0.497 316 A N -0.985 121.922 122.820 0.144 0.000 2.588 316 A HA 0.502 4.820 4.320 -0.003 0.000 0.290 316 A C -0.709 176.733 177.584 -0.236 0.000 1.136 316 A CA -1.060 50.987 52.037 0.017 0.000 0.681 316 A CB 0.797 19.857 19.000 0.099 0.000 1.282 316 A HN -0.047 nan 8.150 nan 0.000 0.421 317 K N 0.430 120.689 120.400 -0.234 0.000 2.380 317 K HA 0.366 4.685 4.320 -0.003 0.000 0.267 317 K C 0.798 177.027 176.600 -0.618 0.000 0.990 317 K CA 0.496 56.562 56.287 -0.368 0.000 0.946 317 K CB 0.388 32.760 32.500 -0.214 0.000 0.937 317 K HN 0.863 nan 8.250 nan 0.000 0.491 318 G N 0.942 109.270 108.800 -0.787 0.000 2.554 318 G HA2 -0.067 3.892 3.960 -0.003 0.000 0.238 318 G HA3 -0.067 3.892 3.960 -0.003 0.000 0.238 318 G C -0.490 174.261 174.900 -0.248 0.000 1.259 318 G CA -0.110 44.564 45.100 -0.710 0.000 0.843 318 G HN 0.692 nan 8.290 nan 0.000 0.582 319 H N 0.194 119.178 119.070 -0.144 0.000 2.615 319 H HA 0.254 4.809 4.556 -0.002 0.000 0.363 319 H C 0.227 175.588 175.328 0.054 0.000 1.148 319 H CA -0.187 55.853 56.048 -0.014 0.000 1.401 319 H CB 0.938 30.747 29.762 0.078 0.000 1.461 319 H HN 0.221 nan 8.280 nan 0.000 0.588 320 Q N 3.573 122.971 119.800 -0.670 0.000 2.553 320 Q HA 0.156 4.495 4.340 -0.003 0.000 0.221 320 Q C 0.023 175.798 176.000 -0.375 0.000 1.219 320 Q CA -0.276 55.307 55.803 -0.366 0.000 0.955 320 Q CB 0.051 28.656 28.738 -0.222 0.000 1.399 320 Q HN 0.757 nan 8.270 nan 0.000 0.551 321 S N 0.088 115.816 115.700 0.047 0.000 2.626 321 S HA 0.162 4.630 4.470 -0.003 0.000 0.257 321 S C 1.073 175.794 174.600 0.202 0.000 1.288 321 S CA -0.628 57.695 58.200 0.206 0.000 0.980 321 S CB 0.357 63.761 63.200 0.340 0.000 0.975 321 S HN 0.499 nan 8.310 nan 0.000 0.577 322 F N 2.568 122.542 119.950 0.040 0.000 2.115 322 F HA -0.218 4.308 4.527 -0.002 0.000 0.300 322 F C 2.849 178.499 175.800 -0.250 0.000 1.092 322 F CA 2.438 60.377 58.000 -0.102 0.000 1.245 322 F CB -0.668 38.240 39.000 -0.154 0.000 0.995 322 F HN 0.758 nan 8.300 nan 0.000 0.481 323 Q N -0.812 118.754 119.800 -0.388 0.000 2.291 323 Q HA -0.214 4.124 4.340 -0.003 0.000 0.206 323 Q C 1.467 177.105 176.000 -0.604 0.000 0.976 323 Q CA 1.587 57.020 55.803 -0.617 0.000 0.875 323 Q CB -1.253 27.104 28.738 -0.635 0.000 0.927 323 Q HN 0.477 nan 8.270 nan 0.000 0.450 324 F N 1.292 121.167 119.950 -0.126 0.000 2.693 324 F HA 0.292 4.818 4.527 -0.003 0.000 0.303 324 F C 1.065 176.785 175.800 -0.133 0.000 1.097 324 F CA -0.649 57.290 58.000 -0.103 0.000 1.330 324 F CB -0.034 38.923 39.000 -0.072 0.000 1.067 324 F HN 0.075 nan 8.300 nan 0.000 0.565 325 Q N 1.655 121.392 119.800 -0.104 0.000 2.352 325 Q HA 0.206 4.544 4.340 -0.003 0.000 0.260 325 Q C -0.292 175.640 176.000 -0.112 0.000 0.976 325 Q CA -0.242 55.494 55.803 -0.111 0.000 0.881 325 Q CB 0.766 29.377 28.738 -0.213 0.000 1.235 325 Q HN 0.064 nan 8.270 nan 0.000 0.419 326 L N 0.000 121.194 121.223 -0.048 0.000 2.949 326 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 326 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 326 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502