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 2dg0_1_D DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CIDDXVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAXYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHXLRSTHP QFIPGTNQLI ICSNDIEXGG DATA SEQUENCE GSXLYTVNGF AKGHQSFQFQ 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.020 176.000 0.034 0.000 1.003 6 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 6 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 7 D N 0.482 120.903 120.400 0.034 0.000 3.389 7 D HA 0.528 5.169 4.640 0.001 0.000 0.214 7 D C -0.252 176.060 176.300 0.020 0.000 1.412 7 D CA -0.311 53.703 54.000 0.023 0.000 1.099 7 D CB 0.694 41.501 40.800 0.011 0.000 1.232 7 D HN 0.287 nan 8.370 nan 0.000 0.604 8 L N 0.730 121.955 121.223 0.002 0.000 2.543 8 L HA 0.376 4.716 4.340 0.001 0.000 0.231 8 L C -1.871 174.983 176.870 -0.028 0.000 1.194 8 L CA -1.437 53.399 54.840 -0.006 0.000 0.823 8 L CB 0.118 42.165 42.059 -0.021 0.000 1.374 8 L HN 0.199 nan 8.230 nan 0.000 0.507 9 P HA 0.090 nan 4.420 nan 0.000 0.265 9 P C -1.195 176.020 177.300 -0.142 0.000 1.193 9 P CA 0.266 63.334 63.100 -0.052 0.000 0.765 9 P CB 0.583 32.257 31.700 -0.042 0.000 0.823 10 T N 2.985 117.409 114.554 -0.216 0.000 2.900 10 T HA 0.487 4.837 4.350 0.001 0.000 0.295 10 T C -0.446 173.826 174.700 -0.714 0.000 1.044 10 T CA -0.605 61.188 62.100 -0.511 0.000 0.995 10 T CB 0.831 69.257 68.868 -0.736 0.000 1.072 10 T HN 0.115 nan 8.240 nan 0.000 0.473 11 L N 2.779 123.490 121.223 -0.853 0.000 2.275 11 L HA 0.592 4.933 4.340 0.001 0.000 0.288 11 L C -1.018 175.209 176.870 -1.072 0.000 1.046 11 L CA -0.594 53.661 54.840 -0.975 0.000 0.805 11 L CB 0.477 41.650 42.059 -1.476 0.000 1.193 11 L HN 0.539 nan 8.230 nan 0.000 0.426 12 F N 1.019 120.772 119.950 -0.328 0.000 2.556 12 F HA 0.343 4.870 4.527 0.001 0.000 0.327 12 F C -0.068 175.796 175.800 0.106 0.000 1.059 12 F CA -0.602 57.333 58.000 -0.108 0.000 0.953 12 F CB 1.029 40.017 39.000 -0.020 0.000 1.227 12 F HN 0.200 nan 8.300 nan 0.000 0.478 13 Y N 1.376 121.952 120.300 0.460 0.000 2.724 13 Y HA 0.260 4.810 4.550 0.001 0.000 0.354 13 Y C 0.451 176.472 175.900 0.202 0.000 1.270 13 Y CA -0.483 57.802 58.100 0.309 0.000 1.902 13 Y CB -0.347 38.234 38.460 0.201 0.000 1.981 13 Y HN 0.450 nan 8.280 nan 0.000 0.428 14 S N -0.506 115.388 115.700 0.322 0.000 2.600 14 S HA 0.859 5.329 4.470 0.001 0.000 0.300 14 S C 0.617 175.303 174.600 0.144 0.000 1.087 14 S CA -0.355 57.957 58.200 0.187 0.000 0.965 14 S CB 1.855 65.134 63.200 0.132 0.000 1.089 14 S HN 0.819 nan 8.310 nan 0.000 0.496 15 G N 2.524 111.377 108.800 0.089 0.000 2.614 15 G HA2 -0.321 3.640 3.960 0.001 0.000 0.303 15 G HA3 -0.321 3.640 3.960 0.001 0.000 0.303 15 G C 0.606 175.542 174.900 0.060 0.000 1.270 15 G CA 0.509 45.646 45.100 0.063 0.000 0.988 15 G HN 0.749 nan 8.290 nan 0.000 0.551 16 K N 0.559 120.989 120.400 0.049 0.000 2.360 16 K HA 0.033 4.354 4.320 0.001 0.000 0.201 16 K C 2.788 179.410 176.600 0.037 0.000 1.046 16 K CA 1.336 57.642 56.287 0.031 0.000 0.945 16 K CB -0.431 32.086 32.500 0.028 0.000 0.750 16 K HN 0.332 nan 8.250 nan 0.000 0.464 17 S N 1.021 116.772 115.700 0.085 0.000 2.515 17 S HA -0.046 4.424 4.470 0.001 0.000 0.231 17 S C 1.452 176.126 174.600 0.124 0.000 0.987 17 S CA 0.504 58.765 58.200 0.102 0.000 0.936 17 S CB -0.120 63.228 63.200 0.246 0.000 0.766 17 S HN 0.430 nan 8.310 nan 0.000 0.528 18 N N 0.770 119.540 118.700 0.118 0.000 2.236 18 N HA 0.097 4.838 4.740 0.001 0.000 0.196 18 N C 0.209 175.699 175.510 -0.033 0.000 1.114 18 N CA -0.132 52.962 53.050 0.073 0.000 0.859 18 N CB 0.297 38.838 38.487 0.091 0.000 0.982 18 N HN 0.170 nan 8.380 nan 0.000 0.493 19 S N -0.593 115.083 115.700 -0.040 0.000 2.601 19 S HA 0.427 4.897 4.470 0.001 0.000 0.271 19 S C 1.167 175.686 174.600 -0.135 0.000 1.305 19 S CA -0.272 57.876 58.200 -0.086 0.000 1.022 19 S CB 1.622 64.771 63.200 -0.085 0.000 0.940 19 S HN 0.287 nan 8.310 nan 0.000 0.525 20 A N 2.861 125.585 122.820 -0.161 0.000 1.929 20 A HA 0.149 4.469 4.320 0.001 0.000 0.216 20 A C 0.998 178.354 177.584 -0.381 0.000 1.176 20 A CA 1.359 53.283 52.037 -0.189 0.000 0.628 20 A CB -0.420 18.494 19.000 -0.142 0.000 0.816 20 A HN 1.521 nan 8.150 nan 0.000 0.444 21 V N -2.603 117.006 119.914 -0.508 0.000 2.502 21 V HA 0.332 4.453 4.120 0.001 0.000 0.261 21 V C -3.008 172.704 176.094 -0.636 0.000 0.996 21 V CA -2.074 59.576 62.300 -1.085 0.000 1.095 21 V CB 0.429 31.811 31.823 -0.736 0.000 1.325 21 V HN 0.252 nan 8.190 nan 0.000 0.574 22 P HA 0.311 nan 4.420 nan 0.000 0.268 22 P C -0.263 177.080 177.300 0.073 0.000 1.204 22 P CA 0.305 63.355 63.100 -0.083 0.000 0.768 22 P CB 1.581 33.266 31.700 -0.024 0.000 0.842 23 I N 5.409 126.017 120.570 0.063 0.000 2.306 23 I HA 0.438 4.608 4.170 0.001 0.000 0.288 23 I C 0.597 176.765 176.117 0.085 0.000 1.036 23 I CA -0.295 61.067 61.300 0.105 0.000 1.221 23 I CB 0.378 38.419 38.000 0.069 0.000 1.385 23 I HN 0.344 nan 8.210 nan 0.000 0.472 24 I N 3.748 124.382 120.570 0.107 0.000 2.882 24 I HA 0.336 4.507 4.170 0.001 0.000 0.298 24 I C -0.863 175.310 176.117 0.093 0.000 1.462 24 I CA -0.131 61.217 61.300 0.080 0.000 1.000 24 I CB 2.351 40.389 38.000 0.064 0.000 1.340 24 I HN 0.342 nan 8.210 nan 0.000 0.462 25 S N 3.487 119.230 115.700 0.072 0.000 2.654 25 S HA 0.307 4.777 4.470 0.001 0.000 0.283 25 S C 0.730 175.373 174.600 0.072 0.000 1.180 25 S CA -0.648 57.598 58.200 0.077 0.000 1.021 25 S CB 1.725 64.957 63.200 0.054 0.000 1.018 25 S HN 0.695 nan 8.310 nan 0.000 0.532 26 E N 1.388 121.643 120.200 0.091 0.000 2.097 26 E HA -0.181 4.170 4.350 0.001 0.000 0.196 26 E C 1.988 178.614 176.600 0.044 0.000 1.000 26 E CA 1.623 58.067 56.400 0.074 0.000 0.804 26 E CB -0.221 29.546 29.700 0.111 0.000 0.740 26 E HN 0.716 nan 8.360 nan 0.000 0.454 27 S N 0.678 116.404 115.700 0.043 0.000 2.469 27 S HA -0.139 4.332 4.470 0.001 0.000 0.238 27 S C 1.454 176.069 174.600 0.025 0.000 0.998 27 S CA 1.036 59.254 58.200 0.030 0.000 0.957 27 S CB -0.046 63.171 63.200 0.029 0.000 0.764 27 S HN 0.172 nan 8.310 nan 0.000 0.514 28 E N 0.409 120.626 120.200 0.028 0.000 2.498 28 E HA 0.391 4.742 4.350 0.001 0.000 0.203 28 E C -0.148 176.467 176.600 0.023 0.000 1.013 28 E CA -0.266 56.149 56.400 0.025 0.000 0.927 28 E CB 0.170 29.887 29.700 0.028 0.000 1.012 28 E HN 0.501 nan 8.360 nan 0.000 0.482 29 L N 1.946 123.179 121.223 0.016 0.000 2.483 29 L HA 0.013 4.353 4.340 0.001 0.000 0.276 29 L C 0.803 177.682 176.870 0.015 0.000 1.213 29 L CA 0.000 54.844 54.840 0.007 0.000 0.843 29 L CB 0.357 42.401 42.059 -0.026 0.000 1.107 29 L HN 0.196 nan 8.230 nan 0.000 0.487 30 Q N 2.270 122.091 119.800 0.034 0.000 2.247 30 Q HA 0.036 4.377 4.340 0.001 0.000 0.288 30 Q C -1.015 174.989 176.000 0.006 0.000 1.079 30 Q CA 0.328 56.155 55.803 0.041 0.000 0.932 30 Q CB 0.462 29.250 28.738 0.083 0.000 1.133 30 Q HN 0.608 nan 8.270 nan 0.000 0.377 31 T N 5.897 120.450 114.554 -0.002 0.000 2.863 31 T HA 0.681 5.031 4.350 0.001 0.000 0.285 31 T C -0.372 174.312 174.700 -0.026 0.000 1.009 31 T CA -0.665 61.423 62.100 -0.021 0.000 0.989 31 T CB 0.861 69.722 68.868 -0.012 0.000 1.004 31 T HN 0.658 nan 8.240 nan 0.000 0.455 32 I N -1.394 119.148 120.570 -0.046 0.000 2.969 32 I HA 0.747 4.918 4.170 0.001 0.000 0.307 32 I C -0.950 175.140 176.117 -0.045 0.000 1.149 32 I CA -0.989 60.284 61.300 -0.045 0.000 1.008 32 I CB 2.579 40.535 38.000 -0.074 0.000 1.232 32 I HN 0.363 nan 8.210 nan 0.000 0.435 33 T N 3.128 117.663 114.554 -0.033 0.000 2.758 33 T HA 0.655 5.006 4.350 0.001 0.000 0.285 33 T C 0.219 174.907 174.700 -0.021 0.000 0.981 33 T CA -0.348 61.731 62.100 -0.034 0.000 0.965 33 T CB 1.344 70.201 68.868 -0.018 0.000 0.927 33 T HN 0.827 nan 8.240 nan 0.000 0.448 34 A N 3.683 126.483 122.820 -0.033 0.000 2.466 34 A HA 0.387 4.707 4.320 0.001 0.000 0.238 34 A C 0.316 177.978 177.584 0.131 0.000 1.074 34 A CA -0.219 51.833 52.037 0.025 0.000 0.774 34 A CB 0.217 19.226 19.000 0.014 0.000 1.015 34 A HN 0.833 nan 8.150 nan 0.000 0.498 35 E N 1.044 121.347 120.200 0.171 0.000 2.207 35 E HA 0.394 4.745 4.350 0.001 0.000 0.270 35 E C -2.602 174.141 176.600 0.238 0.000 0.927 35 E CA -2.020 54.497 56.400 0.194 0.000 0.799 35 E CB 1.217 30.983 29.700 0.111 0.000 1.172 35 E HN 0.397 nan 8.360 nan 0.000 0.404 36 P HA -0.097 nan 4.420 nan 0.000 0.265 36 P C -0.787 176.532 177.300 0.032 0.000 1.193 36 P CA 0.371 63.403 63.100 -0.113 0.000 0.765 36 P CB 0.424 32.061 31.700 -0.105 0.000 0.823 37 W N 5.092 126.253 121.300 -0.232 0.000 3.638 37 W HA 0.366 5.026 4.660 0.001 0.000 0.226 37 W C -1.015 175.422 176.519 -0.137 0.000 1.065 37 W CA 0.445 57.710 57.345 -0.133 0.000 1.751 37 W CB 0.724 30.129 29.460 -0.091 0.000 0.873 37 W HN 0.121 nan 8.180 nan 0.000 0.786 38 L N 2.529 123.659 121.223 -0.155 0.000 2.710 38 L HA 0.266 4.607 4.340 0.001 0.000 0.262 38 L C -1.149 175.592 176.870 -0.215 0.000 0.940 38 L CA -0.251 54.396 54.840 -0.321 0.000 0.944 38 L CB 1.464 43.192 42.059 -0.552 0.000 1.348 38 L HN 0.004 nan 8.230 nan 0.000 0.425 39 E N 4.357 124.431 120.200 -0.210 0.000 2.259 39 E HA 0.181 4.532 4.350 0.001 0.000 0.281 39 E C 0.491 176.987 176.600 -0.173 0.000 1.037 39 E CA -0.553 55.741 56.400 -0.176 0.000 0.854 39 E CB 1.014 30.629 29.700 -0.143 0.000 1.051 39 E HN 0.597 nan 8.360 nan 0.000 0.409 40 I N 2.240 122.698 120.570 -0.187 0.000 2.852 40 I HA 0.012 4.183 4.170 0.001 0.000 0.264 40 I C 0.949 176.964 176.117 -0.169 0.000 1.179 40 I CA 0.706 61.857 61.300 -0.248 0.000 1.480 40 I CB -0.327 37.429 38.000 -0.407 0.000 1.111 40 I HN 0.374 nan 8.210 nan 0.000 0.441 41 S N -0.347 115.286 115.700 -0.113 0.000 2.586 41 S HA 0.253 4.723 4.470 0.001 0.000 0.277 41 S C 0.278 174.858 174.600 -0.034 0.000 1.131 41 S CA -0.629 57.541 58.200 -0.051 0.000 0.848 41 S CB 1.142 64.331 63.200 -0.018 0.000 1.091 41 S HN -0.025 nan 8.310 nan 0.000 0.453 42 K N 1.476 121.867 120.400 -0.014 0.000 2.365 42 K HA 0.149 4.470 4.320 0.001 0.000 0.197 42 K C 0.709 177.317 176.600 0.013 0.000 1.042 42 K CA 0.322 56.606 56.287 -0.006 0.000 0.987 42 K CB -0.240 32.258 32.500 -0.003 0.000 0.779 42 K HN 0.443 nan 8.250 nan 0.000 0.484 43 K N 0.988 121.401 120.400 0.021 0.000 2.154 43 K HA 0.191 4.511 4.320 0.001 0.000 0.264 43 K C -0.031 176.597 176.600 0.047 0.000 1.008 43 K CA -0.162 56.149 56.287 0.041 0.000 0.937 43 K CB 0.895 33.427 32.500 0.053 0.000 1.002 43 K HN 0.051 nan 8.250 nan 0.000 0.469 44 G N 3.815 112.657 108.800 0.069 0.000 2.394 44 G HA2 0.360 4.320 3.960 0.001 0.000 0.298 44 G HA3 0.360 4.320 3.960 0.001 0.000 0.298 44 G C -0.639 174.318 174.900 0.095 0.000 1.087 44 G CA -0.422 44.727 45.100 0.081 0.000 1.035 44 G HN 0.406 nan 8.290 nan 0.000 0.420 45 L N 1.620 122.876 121.223 0.054 0.000 2.346 45 L HA 0.350 4.691 4.340 0.001 0.000 0.276 45 L C 0.170 177.014 176.870 -0.044 0.000 1.006 45 L CA -1.080 53.781 54.840 0.034 0.000 0.817 45 L CB 2.488 44.568 42.059 0.034 0.000 1.272 45 L HN 0.408 nan 8.230 nan 0.000 0.421 46 Q N 3.144 122.833 119.800 -0.184 0.000 2.837 46 Q HA 0.283 4.624 4.340 0.001 0.000 0.235 46 Q C -0.733 175.155 176.000 -0.186 0.000 1.348 46 Q CA 0.060 55.673 55.803 -0.315 0.000 0.990 46 Q CB -0.297 27.866 28.738 -0.958 0.000 1.570 46 Q HN 0.437 nan 8.270 nan 0.000 0.575 47 L N 2.120 123.290 121.223 -0.087 0.000 2.514 47 L HA 0.175 4.516 4.340 0.001 0.000 0.280 47 L C 0.641 177.491 176.870 -0.032 0.000 1.223 47 L CA 0.594 55.397 54.840 -0.063 0.000 0.864 47 L CB 0.271 42.291 42.059 -0.065 0.000 1.118 47 L HN 0.546 nan 8.230 nan 0.000 0.494 48 E N 0.545 120.726 120.200 -0.032 0.000 2.432 48 E HA 0.243 4.593 4.350 0.001 0.000 0.279 48 E C -0.239 176.306 176.600 -0.092 0.000 1.099 48 E CA 0.107 56.501 56.400 -0.010 0.000 0.859 48 E CB 1.781 31.472 29.700 -0.015 0.000 1.402 48 E HN 0.645 nan 8.360 nan 0.000 0.451 49 G N 1.534 110.222 108.800 -0.186 0.000 2.338 49 G HA2 -0.260 3.701 3.960 0.001 0.000 0.296 49 G HA3 -0.260 3.701 3.960 0.001 0.000 0.296 49 G C 0.117 174.758 174.900 -0.431 0.000 1.040 49 G CA 0.809 45.692 45.100 -0.362 0.000 1.004 49 G HN 0.189 nan 8.290 nan 0.000 0.509 50 L N 0.039 120.862 121.223 -0.667 0.000 2.456 50 L HA 0.361 4.701 4.340 0.001 0.000 0.272 50 L C 0.853 177.580 176.870 -0.239 0.000 1.189 50 L CA 0.054 54.679 54.840 -0.358 0.000 0.846 50 L CB 0.698 42.616 42.059 -0.235 0.000 1.111 50 L HN 0.451 nan 8.230 nan 0.000 0.475 51 N N 1.948 120.553 118.700 -0.159 0.000 2.827 51 N HA 0.282 5.022 4.740 0.001 0.000 0.248 51 N C -1.636 173.907 175.510 0.054 0.000 1.074 51 N CA -0.546 52.525 53.050 0.034 0.000 1.042 51 N CB 1.236 39.757 38.487 0.056 0.000 1.684 51 N HN 0.186 nan 8.380 nan 0.000 0.542 52 F N 1.425 121.535 119.950 0.266 0.000 2.397 52 F HA 0.276 4.803 4.527 0.001 0.000 0.331 52 F C 0.994 177.006 175.800 0.352 0.000 1.090 52 F CA -0.377 57.829 58.000 0.344 0.000 1.065 52 F CB 0.874 40.091 39.000 0.362 0.000 1.184 52 F HN 0.446 nan 8.300 nan 0.000 0.499 53 D N 0.512 121.260 120.400 0.581 0.000 2.451 53 D HA 0.196 4.836 4.640 0.001 0.000 0.259 53 D C 1.147 177.729 176.300 0.471 0.000 1.201 53 D CA -0.666 53.584 54.000 0.415 0.000 1.028 53 D CB 0.467 41.540 40.800 0.455 0.000 1.095 53 D HN 0.507 nan 8.370 nan 0.000 0.539 54 R N -1.146 119.550 120.500 0.326 0.000 2.159 54 R HA -0.137 4.203 4.340 0.001 0.000 0.237 54 R C 1.244 177.711 176.300 0.279 0.000 1.131 54 R CA 1.137 57.456 56.100 0.365 0.000 0.982 54 R CB 0.022 30.443 30.300 0.201 0.000 0.868 54 R HN 0.413 nan 8.270 nan 0.000 0.453 55 Q N -0.837 119.112 119.800 0.248 0.000 2.444 55 Q HA 0.093 4.434 4.340 0.001 0.000 0.206 55 Q C 0.974 177.087 176.000 0.189 0.000 0.948 55 Q CA 0.884 56.797 55.803 0.183 0.000 0.946 55 Q CB 0.822 29.659 28.738 0.165 0.000 1.027 55 Q HN 0.587 nan 8.270 nan 0.000 0.513 56 G N 0.851 109.811 108.800 0.268 0.000 2.143 56 G HA2 -0.219 3.742 3.960 0.001 0.000 0.248 56 G HA3 -0.219 3.742 3.960 0.001 0.000 0.248 56 G C -0.037 175.099 174.900 0.394 0.000 0.991 56 G CA -0.073 45.184 45.100 0.263 0.000 0.689 56 G HN 0.211 nan 8.290 nan 0.000 0.522 57 Q N -0.147 119.866 119.800 0.355 0.000 2.243 57 Q HA 0.505 4.845 4.340 0.001 0.000 0.252 57 Q C 0.334 176.420 176.000 0.144 0.000 0.909 57 Q CA -0.729 55.199 55.803 0.208 0.000 0.922 57 Q CB 1.869 30.634 28.738 0.045 0.000 1.215 57 Q HN 0.329 nan 8.270 nan 0.000 0.427 58 L N 3.699 124.867 121.223 -0.092 0.000 2.290 58 L HA 0.418 4.758 4.340 0.001 0.000 0.284 58 L C -1.222 175.390 176.870 -0.430 0.000 1.078 58 L CA -0.057 54.499 54.840 -0.473 0.000 0.815 58 L CB -0.132 41.660 42.059 -0.446 0.000 1.162 58 L HN 0.487 nan 8.230 nan 0.000 0.435 59 F N 5.949 125.765 119.950 -0.224 0.000 2.480 59 F HA 0.676 5.204 4.527 0.001 0.000 0.329 59 F C 0.417 176.141 175.800 -0.127 0.000 1.091 59 F CA -0.441 57.503 58.000 -0.093 0.000 0.972 59 F CB 1.789 40.767 39.000 -0.035 0.000 1.150 59 F HN 0.479 nan 8.300 nan 0.000 0.467 60 L N 1.680 122.991 121.223 0.147 0.000 2.963 60 L HA 0.922 5.263 4.340 0.001 0.000 0.273 60 L C -2.036 174.941 176.870 0.178 0.000 1.078 60 L CA -1.327 53.550 54.840 0.063 0.000 0.970 60 L CB 2.181 44.219 42.059 -0.036 0.000 1.564 60 L HN 0.527 nan 8.230 nan 0.000 0.381 61 L N -1.936 119.368 121.223 0.134 0.000 2.801 61 L HA 0.773 5.114 4.340 0.001 0.000 0.264 61 L C -1.913 175.046 176.870 0.149 0.000 1.086 61 L CA -0.459 54.501 54.840 0.200 0.000 0.920 61 L CB 1.357 43.439 42.059 0.039 0.000 1.529 61 L HN 0.779 nan 8.230 nan 0.000 0.399 62 D N -0.267 120.229 120.400 0.161 0.000 2.502 62 D HA 0.365 5.005 4.640 0.001 0.000 0.249 62 D C 0.401 176.692 176.300 -0.016 0.000 1.092 62 D CA -0.546 53.484 54.000 0.051 0.000 0.839 62 D CB 2.398 43.275 40.800 0.128 0.000 1.264 62 D HN 0.363 nan 8.370 nan 0.000 0.511 63 V N 2.662 122.493 119.914 -0.139 0.000 2.255 63 V HA -0.251 3.869 4.120 0.001 0.000 0.247 63 V C 2.189 178.355 176.094 0.120 0.000 1.051 63 V CA 1.491 63.745 62.300 -0.078 0.000 1.018 63 V CB -0.917 30.795 31.823 -0.185 0.000 0.641 63 V HN 0.603 nan 8.190 nan 0.000 0.445 64 F N 0.164 120.163 119.950 0.082 0.000 2.171 64 F HA -0.133 4.395 4.527 0.001 0.000 0.300 64 F C 2.502 178.328 175.800 0.044 0.000 1.090 64 F CA 1.335 59.378 58.000 0.073 0.000 1.293 64 F CB -0.097 38.954 39.000 0.086 0.000 1.013 64 F HN 0.215 nan 8.300 nan 0.000 0.486 65 E N -0.774 119.553 120.200 0.211 0.000 2.431 65 E HA 0.134 4.484 4.350 0.001 0.000 0.200 65 E C 1.575 178.204 176.600 0.048 0.000 0.995 65 E CA 0.420 56.889 56.400 0.115 0.000 0.915 65 E CB 0.597 30.359 29.700 0.103 0.000 0.930 65 E HN 0.392 nan 8.360 nan 0.000 0.496 66 G N 2.201 111.026 108.800 0.041 0.000 2.148 66 G HA2 -0.250 3.710 3.960 0.001 0.000 0.254 66 G HA3 -0.250 3.710 3.960 0.001 0.000 0.254 66 G C 0.006 174.851 174.900 -0.092 0.000 0.981 66 G CA 0.017 45.110 45.100 -0.011 0.000 0.670 66 G HN 0.151 nan 8.290 nan 0.000 0.528 67 N N 0.085 118.715 118.700 -0.117 0.000 2.479 67 N HA 0.350 5.090 4.740 0.001 0.000 0.257 67 N C 0.317 175.564 175.510 -0.437 0.000 1.232 67 N CA 0.464 53.306 53.050 -0.346 0.000 0.920 67 N CB 0.784 38.981 38.487 -0.482 0.000 1.105 67 N HN 0.333 nan 8.380 nan 0.000 0.444 68 I N 2.714 122.904 120.570 -0.634 0.000 2.410 68 I HA 0.301 4.471 4.170 0.001 0.000 0.286 68 I C -0.749 175.086 176.117 -0.469 0.000 1.009 68 I CA -0.592 60.420 61.300 -0.480 0.000 1.111 68 I CB 0.658 38.210 38.000 -0.746 0.000 1.262 68 I HN 0.196 nan 8.210 nan 0.000 0.443 69 F N 5.069 124.975 119.950 -0.074 0.000 2.458 69 F HA 0.531 5.058 4.527 0.001 0.000 0.330 69 F C 0.267 175.996 175.800 -0.118 0.000 1.082 69 F CA -0.829 57.127 58.000 -0.074 0.000 0.995 69 F CB 1.300 40.250 39.000 -0.083 0.000 1.170 69 F HN 0.268 nan 8.300 nan 0.000 0.478 70 K N 3.448 123.830 120.400 -0.030 0.000 2.376 70 K HA 0.710 5.030 4.320 0.001 0.000 0.257 70 K C -1.585 174.884 176.600 -0.218 0.000 0.939 70 K CA -0.335 55.711 56.287 -0.401 0.000 0.809 70 K CB 1.161 33.384 32.500 -0.462 0.000 1.121 70 K HN 0.706 nan 8.250 nan 0.000 0.425 71 I N 2.816 123.240 120.570 -0.244 0.000 2.569 71 I HA 0.224 4.394 4.170 0.001 0.000 0.296 71 I C -0.433 175.648 176.117 -0.060 0.000 1.028 71 I CA -1.126 60.107 61.300 -0.111 0.000 1.082 71 I CB 1.952 39.916 38.000 -0.060 0.000 1.264 71 I HN 0.571 nan 8.210 nan 0.000 0.429 72 N N 7.742 126.423 118.700 -0.031 0.000 2.500 72 N HA 0.224 4.965 4.740 0.001 0.000 0.236 72 N C -1.748 173.801 175.510 0.065 0.000 1.022 72 N CA -1.996 51.067 53.050 0.022 0.000 0.935 72 N CB 1.549 40.034 38.487 -0.004 0.000 1.147 72 N HN 0.330 nan 8.380 nan 0.000 0.512 73 P HA -0.152 nan 4.420 nan 0.000 0.221 73 P C 0.759 178.188 177.300 0.215 0.000 1.145 73 P CA 1.073 64.403 63.100 0.384 0.000 0.795 73 P CB 0.735 32.755 31.700 0.532 0.000 0.775 74 E N 0.688 120.958 120.200 0.115 0.000 2.014 74 E HA -0.104 4.247 4.350 0.001 0.000 0.190 74 E C 2.058 178.657 176.600 -0.002 0.000 0.980 74 E CA 2.167 58.605 56.400 0.063 0.000 0.807 74 E CB -0.901 28.829 29.700 0.051 0.000 0.770 74 E HN 0.217 nan 8.360 nan 0.000 0.451 75 T N -2.227 112.313 114.554 -0.024 0.000 3.067 75 T HA 0.138 4.488 4.350 0.001 0.000 0.257 75 T C 0.548 175.181 174.700 -0.113 0.000 1.105 75 T CA 0.456 62.522 62.100 -0.056 0.000 1.104 75 T CB -0.172 68.673 68.868 -0.038 0.000 0.925 75 T HN 0.238 nan 8.240 nan 0.000 0.498 76 K N 1.162 121.472 120.400 -0.150 0.000 3.230 76 K HA -0.165 4.155 4.320 0.001 0.000 0.285 76 K C -0.049 176.444 176.600 -0.177 0.000 1.196 76 K CA 0.761 56.895 56.287 -0.255 0.000 0.838 76 K CB -1.514 30.763 32.500 -0.372 0.000 1.262 76 K HN 0.832 nan 8.250 nan 0.000 0.492 77 E N 1.340 121.474 120.200 -0.109 0.000 2.313 77 E HA 0.283 4.633 4.350 0.001 0.000 0.276 77 E C -0.483 176.077 176.600 -0.067 0.000 1.031 77 E CA -0.383 55.971 56.400 -0.076 0.000 0.857 77 E CB 0.660 30.331 29.700 -0.048 0.000 1.040 77 E HN 0.214 nan 8.360 nan 0.000 0.408 78 I N 4.457 125.000 120.570 -0.045 0.000 2.354 78 I HA 0.313 4.484 4.170 0.001 0.000 0.292 78 I C -0.068 176.068 176.117 0.031 0.000 0.989 78 I CA -0.700 60.599 61.300 -0.003 0.000 1.188 78 I CB 1.465 39.473 38.000 0.013 0.000 1.342 78 I HN 0.413 nan 8.210 nan 0.000 0.457 79 K N 5.341 125.765 120.400 0.039 0.000 2.340 79 K HA 0.605 4.926 4.320 0.001 0.000 0.244 79 K C -0.483 176.128 176.600 0.017 0.000 0.973 79 K CA -1.019 55.283 56.287 0.025 0.000 0.828 79 K CB 2.507 35.010 32.500 0.004 0.000 1.226 79 K HN 0.403 nan 8.250 nan 0.000 0.437 80 R N 2.255 122.738 120.500 -0.030 0.000 2.748 80 R HA 0.165 4.505 4.340 0.001 0.000 0.283 80 R C -1.664 174.605 176.300 -0.053 0.000 1.507 80 R CA -1.530 54.486 56.100 -0.140 0.000 1.666 80 R CB 0.339 30.526 30.300 -0.187 0.000 1.237 80 R HN 0.476 nan 8.270 nan 0.000 0.633 81 P HA -0.196 nan 4.420 nan 0.000 0.217 81 P C -0.010 177.495 177.300 0.341 0.000 1.158 81 P CA 1.603 64.837 63.100 0.224 0.000 0.887 81 P CB 0.060 31.999 31.700 0.399 0.000 0.792 82 F N -4.565 115.370 119.950 -0.025 0.000 3.122 82 F HA 0.620 5.147 4.527 0.001 0.000 0.325 82 F C -1.884 173.886 175.800 -0.051 0.000 1.162 82 F CA -1.465 56.517 58.000 -0.030 0.000 0.876 82 F CB 0.784 39.786 39.000 0.003 0.000 1.429 82 F HN -0.374 nan 8.300 nan 0.000 0.484 83 V N 1.356 121.316 119.914 0.077 0.000 2.656 83 V HA 0.521 4.642 4.120 0.001 0.000 0.307 83 V C -0.183 175.978 176.094 0.112 0.000 1.051 83 V CA -0.838 61.430 62.300 -0.054 0.000 0.893 83 V CB 1.596 33.403 31.823 -0.026 0.000 0.999 83 V HN 0.944 nan 8.190 nan 0.000 0.426 84 S N 2.705 118.423 115.700 0.029 0.000 2.549 84 S HA 0.033 4.503 4.470 0.001 0.000 0.286 84 S C 1.200 175.793 174.600 -0.012 0.000 1.314 84 S CA -0.114 58.149 58.200 0.105 0.000 1.062 84 S CB 0.117 63.358 63.200 0.068 0.000 0.865 84 S HN 0.954 nan 8.310 nan 0.000 0.498 85 H N 2.935 121.884 119.070 -0.202 0.000 2.539 85 H HA 0.373 4.929 4.556 0.001 0.000 0.269 85 H C -0.227 174.923 175.328 -0.296 0.000 0.980 85 H CA -0.261 55.640 56.048 -0.245 0.000 1.152 85 H CB 0.035 29.611 29.762 -0.310 0.000 1.407 85 H HN 0.292 nan 8.280 nan 0.000 0.564 86 K N 1.418 121.371 120.400 -0.746 0.000 2.156 86 K HA 0.571 4.892 4.320 0.001 0.000 0.254 86 K C -0.214 176.162 176.600 -0.373 0.000 0.950 86 K CA -0.767 55.078 56.287 -0.736 0.000 0.849 86 K CB 2.497 34.125 32.500 -1.453 0.000 1.100 86 K HN 0.225 nan 8.250 nan 0.000 0.434 87 A N 2.738 125.405 122.820 -0.256 0.000 2.440 87 A HA 0.176 4.497 4.320 0.001 0.000 0.251 87 A C 0.103 177.670 177.584 -0.029 0.000 1.089 87 A CA -0.136 51.832 52.037 -0.116 0.000 0.779 87 A CB -0.287 18.640 19.000 -0.121 0.000 1.022 87 A HN 0.840 nan 8.150 nan 0.000 0.492 88 N N 0.295 119.007 118.700 0.020 0.000 2.671 88 N HA -0.105 4.635 4.740 0.001 0.000 0.261 88 N C -2.657 172.931 175.510 0.129 0.000 1.053 88 N CA 1.034 54.148 53.050 0.107 0.000 0.732 88 N CB -1.428 37.113 38.487 0.091 0.000 0.887 88 N HN 0.585 nan 8.380 nan 0.000 0.546 89 P HA 0.184 nan 4.420 nan 0.000 0.271 89 P C 0.178 177.501 177.300 0.038 0.000 1.216 89 P CA -0.079 63.085 63.100 0.107 0.000 0.776 89 P CB 1.317 33.060 31.700 0.072 0.000 0.881 90 A N 2.228 125.050 122.820 0.003 0.000 2.312 90 A HA 0.618 4.939 4.320 0.001 0.000 0.215 90 A C 0.674 178.236 177.584 -0.038 0.000 1.256 90 A CA 0.576 52.586 52.037 -0.046 0.000 0.966 90 A CB 0.196 19.130 19.000 -0.110 0.000 1.053 90 A HN 0.685 nan 8.150 nan 0.000 0.510 91 A N -0.428 122.364 122.820 -0.047 0.000 2.594 91 A HA 0.722 5.042 4.320 0.001 0.000 0.295 91 A C -1.486 176.046 177.584 -0.087 0.000 1.071 91 A CA -0.332 51.677 52.037 -0.047 0.000 0.685 91 A CB 0.806 19.810 19.000 0.006 0.000 1.285 91 A HN 0.245 nan 8.150 nan 0.000 0.405 92 I N 1.201 121.720 120.570 -0.085 0.000 2.447 92 I HA 0.427 4.597 4.170 0.001 0.000 0.287 92 I C -0.773 175.322 176.117 -0.036 0.000 1.023 92 I CA -0.657 60.597 61.300 -0.076 0.000 1.083 92 I CB 2.161 40.124 38.000 -0.062 0.000 1.245 92 I HN 0.464 nan 8.210 nan 0.000 0.434 93 K N 6.553 126.946 120.400 -0.010 0.000 2.463 93 K HA 0.587 4.908 4.320 0.001 0.000 0.255 93 K C -0.828 175.888 176.600 0.194 0.000 0.942 93 K CA -0.313 56.005 56.287 0.051 0.000 0.814 93 K CB 1.634 34.073 32.500 -0.101 0.000 1.122 93 K HN 0.448 nan 8.250 nan 0.000 0.425 94 I N 3.679 124.343 120.570 0.156 0.000 2.416 94 I HA 0.117 4.288 4.170 0.001 0.000 0.288 94 I C 0.844 177.033 176.117 0.120 0.000 1.051 94 I CA -0.596 60.782 61.300 0.130 0.000 1.375 94 I CB 0.581 38.578 38.000 -0.005 0.000 1.407 94 I HN 0.538 nan 8.210 nan 0.000 0.516 95 H N 6.395 125.470 119.070 0.009 0.000 2.603 95 H HA 0.062 4.618 4.556 0.001 0.000 0.370 95 H C 0.762 175.851 175.328 -0.398 0.000 1.225 95 H CA 0.337 56.208 56.048 -0.295 0.000 1.410 95 H CB 1.167 30.908 29.762 -0.036 0.000 1.495 95 H HN 0.587 nan 8.280 nan 0.000 0.602 96 K N 0.860 120.787 120.400 -0.788 0.000 2.211 96 K HA -0.133 4.188 4.320 0.001 0.000 0.203 96 K C 0.693 177.187 176.600 -0.178 0.000 1.050 96 K CA 1.650 57.455 56.287 -0.803 0.000 0.945 96 K CB 0.040 31.641 32.500 -1.498 0.000 0.732 96 K HN 0.612 nan 8.250 nan 0.000 0.451 97 D N -1.284 119.219 120.400 0.171 0.000 2.324 97 D HA 0.051 4.691 4.640 0.001 0.000 0.235 97 D C 1.002 177.307 176.300 0.009 0.000 1.095 97 D CA 0.698 54.709 54.000 0.020 0.000 0.871 97 D CB 0.232 40.985 40.800 -0.079 0.000 0.906 97 D HN 0.357 nan 8.370 nan 0.000 0.522 98 G N 0.017 108.833 108.800 0.025 0.000 2.225 98 G HA2 -0.337 3.624 3.960 0.001 0.000 0.254 98 G HA3 -0.337 3.624 3.960 0.001 0.000 0.254 98 G C 0.472 175.398 174.900 0.044 0.000 0.988 98 G CA -0.024 45.092 45.100 0.026 0.000 0.625 98 G HN 0.478 nan 8.290 nan 0.000 0.527 99 R N -0.538 120.023 120.500 0.102 0.000 2.738 99 R HA 0.517 4.857 4.340 0.001 0.000 0.268 99 R C -0.230 176.188 176.300 0.198 0.000 1.062 99 R CA -0.283 55.889 56.100 0.121 0.000 1.158 99 R CB 0.361 30.751 30.300 0.150 0.000 1.046 99 R HN 0.127 nan 8.270 nan 0.000 0.493 100 L N 2.839 124.109 121.223 0.078 0.000 2.272 100 L HA 0.338 4.679 4.340 0.001 0.000 0.289 100 L C -0.731 176.181 176.870 0.071 0.000 1.032 100 L CA 0.298 55.175 54.840 0.061 0.000 0.810 100 L CB 0.813 42.823 42.059 -0.082 0.000 1.205 100 L HN 0.415 nan 8.230 nan 0.000 0.422 101 F N 3.113 122.995 119.950 -0.112 0.000 2.410 101 F HA 0.528 5.056 4.527 0.001 0.000 0.349 101 F C 0.068 175.643 175.800 -0.375 0.000 1.117 101 F CA -0.874 56.977 58.000 -0.248 0.000 1.104 101 F CB 1.484 40.330 39.000 -0.257 0.000 1.122 101 F HN 0.043 nan 8.300 nan 0.000 0.483 102 V N 3.581 123.180 119.914 -0.525 0.000 2.409 102 V HA 0.259 4.380 4.120 0.001 0.000 0.291 102 V C -0.374 175.478 176.094 -0.403 0.000 1.020 102 V CA -0.927 61.030 62.300 -0.571 0.000 0.848 102 V CB 1.253 32.458 31.823 -1.032 0.000 0.990 102 V HN 0.826 nan 8.190 nan 0.000 0.430 103 C N 5.863 125.031 119.300 -0.221 0.000 2.401 103 C HA 0.749 5.209 4.460 0.001 0.000 0.365 103 C C -0.201 174.770 174.990 -0.031 0.000 1.250 103 C CA -0.714 58.193 59.018 -0.186 0.000 2.131 103 C CB -0.441 27.203 27.740 -0.160 0.000 2.445 103 C HN 0.896 nan 8.230 nan 0.000 0.550 104 Y N -0.238 120.006 120.300 -0.094 0.000 2.562 104 Y HA 0.663 5.214 4.550 0.001 0.000 0.345 104 Y C -0.140 175.754 175.900 -0.010 0.000 1.045 104 Y CA -1.301 56.774 58.100 -0.041 0.000 1.028 104 Y CB 0.516 38.973 38.460 -0.005 0.000 1.297 104 Y HN 0.417 nan 8.280 nan 0.000 0.463 105 L N 2.527 123.848 121.223 0.162 0.000 2.416 105 L HA 0.370 4.710 4.340 0.001 0.000 0.216 105 L C 1.588 178.535 176.870 0.128 0.000 1.098 105 L CA 0.630 55.564 54.840 0.157 0.000 0.840 105 L CB -0.489 41.757 42.059 0.313 0.000 0.981 105 L HN 1.211 nan 8.230 nan 0.000 0.462 106 G N 2.030 110.911 108.800 0.136 0.000 2.561 106 G HA2 -0.420 3.540 3.960 0.001 0.000 0.289 106 G HA3 -0.420 3.540 3.960 0.001 0.000 0.289 106 G C 0.425 175.173 174.900 -0.253 0.000 1.169 106 G CA 0.453 45.573 45.100 0.033 0.000 0.980 106 G HN 0.490 nan 8.290 nan 0.000 0.550 107 D N 0.622 120.926 120.400 -0.161 0.000 2.328 107 D HA 0.268 4.909 4.640 0.001 0.000 0.226 107 D C 1.374 177.618 176.300 -0.093 0.000 1.066 107 D CA 0.713 54.580 54.000 -0.222 0.000 0.861 107 D CB -0.543 40.223 40.800 -0.056 0.000 0.912 107 D HN 0.995 nan 8.370 nan 0.000 0.521 108 F N -0.840 119.186 119.950 0.127 0.000 2.794 108 F HA -0.307 4.221 4.527 0.001 0.000 0.335 108 F C 1.544 177.432 175.800 0.146 0.000 0.653 108 F CA 0.778 58.876 58.000 0.163 0.000 1.266 108 F CB -1.234 37.865 39.000 0.165 0.000 1.666 108 F HN 0.124 nan 8.300 nan 0.000 0.314 109 K N -0.764 119.788 120.400 0.253 0.000 2.493 109 K HA 0.224 4.544 4.320 0.001 0.000 0.201 109 K C 1.437 178.109 176.600 0.119 0.000 1.355 109 K CA 1.103 57.495 56.287 0.175 0.000 0.953 109 K CB 0.887 33.469 32.500 0.136 0.000 1.316 109 K HN 0.269 nan 8.250 nan 0.000 0.522 110 S N -0.819 114.938 115.700 0.096 0.000 2.184 110 S HA -0.080 4.390 4.470 0.001 0.000 0.253 110 S C 1.029 175.659 174.600 0.050 0.000 0.950 110 S CA 0.010 58.243 58.200 0.055 0.000 1.541 110 S CB -0.112 63.101 63.200 0.021 0.000 1.172 110 S HN 0.110 nan 8.310 nan 0.000 0.577 111 T N 0.793 115.385 114.554 0.063 0.000 3.393 111 T HA 0.552 4.902 4.350 0.001 0.000 0.248 111 T C 0.814 175.595 174.700 0.135 0.000 0.992 111 T CA 0.277 62.425 62.100 0.080 0.000 0.929 111 T CB -0.269 68.635 68.868 0.061 0.000 1.065 111 T HN 0.602 nan 8.240 nan 0.000 0.597 112 G N -0.705 108.133 108.800 0.063 0.000 2.531 112 G HA2 0.750 4.711 3.960 0.001 0.000 0.313 112 G HA3 0.750 4.711 3.960 0.001 0.000 0.313 112 G C -0.018 174.629 174.900 -0.422 0.000 1.238 112 G CA -0.400 44.637 45.100 -0.105 0.000 0.994 112 G HN 0.801 nan 8.290 nan 0.000 0.493 113 G N -1.722 106.379 108.800 -1.165 0.000 2.336 113 G HA2 0.427 4.387 3.960 0.001 0.000 0.286 113 G HA3 0.427 4.387 3.960 0.001 0.000 0.286 113 G C -1.798 172.469 174.900 -1.055 0.000 1.269 113 G CA -0.733 43.801 45.100 -0.943 0.000 0.873 113 G HN 0.780 nan 8.290 nan 0.000 0.494 114 I N 0.793 121.094 120.570 -0.448 0.000 2.607 114 I HA 0.555 4.726 4.170 0.001 0.000 0.290 114 I C -0.939 175.203 176.117 0.041 0.000 1.129 114 I CA -0.742 60.418 61.300 -0.233 0.000 1.042 114 I CB 2.096 39.903 38.000 -0.323 0.000 1.242 114 I HN 0.641 nan 8.210 nan 0.000 0.421 115 F N 4.409 124.375 119.950 0.025 0.000 2.577 115 F HA 0.983 5.510 4.527 0.001 0.000 0.318 115 F C -0.564 175.093 175.800 -0.237 0.000 1.065 115 F CA -0.780 57.189 58.000 -0.052 0.000 0.929 115 F CB 1.487 40.535 39.000 0.079 0.000 1.237 115 F HN 0.414 nan 8.300 nan 0.000 0.468 116 A N 1.655 124.394 122.820 -0.134 0.000 2.354 116 A HA 1.029 5.350 4.320 0.001 0.000 0.321 116 A C -0.922 176.649 177.584 -0.022 0.000 1.125 116 A CA -0.271 51.496 52.037 -0.449 0.000 0.799 116 A CB 1.176 19.581 19.000 -0.991 0.000 1.293 116 A HN 1.993 nan 8.150 nan 0.000 0.452 117 A N -0.284 122.494 122.820 -0.071 0.000 2.540 117 A HA 0.782 5.103 4.320 0.001 0.000 0.291 117 A C -0.059 177.469 177.584 -0.093 0.000 1.083 117 A CA 0.125 52.134 52.037 -0.047 0.000 0.650 117 A CB 0.136 19.151 19.000 0.024 0.000 1.292 117 A HN 1.982 nan 8.150 nan 0.000 0.435 118 T N -1.935 112.531 114.554 -0.146 0.000 2.816 118 T HA 0.391 4.742 4.350 0.001 0.000 0.282 118 T C 0.921 175.560 174.700 -0.102 0.000 0.993 118 T CA 0.471 62.507 62.100 -0.106 0.000 0.994 118 T CB 1.089 69.897 68.868 -0.100 0.000 1.025 118 T HN 0.809 nan 8.240 nan 0.000 0.529 119 E N 0.455 120.644 120.200 -0.018 0.000 2.284 119 E HA -0.238 4.112 4.350 0.001 0.000 0.200 119 E C 1.000 177.717 176.600 0.195 0.000 1.008 119 E CA 1.166 57.624 56.400 0.097 0.000 0.829 119 E CB -0.092 29.715 29.700 0.179 0.000 0.744 119 E HN 0.572 nan 8.360 nan 0.000 0.491 120 N N -1.062 117.636 118.700 -0.003 0.000 2.205 120 N HA 0.066 4.807 4.740 0.001 0.000 0.201 120 N C 0.636 175.879 175.510 -0.445 0.000 1.128 120 N CA 0.781 53.808 53.050 -0.039 0.000 0.867 120 N CB 1.508 39.984 38.487 -0.018 0.000 0.996 120 N HN 0.267 nan 8.380 nan 0.000 0.503 121 G N 1.182 109.376 108.800 -1.009 0.000 2.131 121 G HA2 -0.184 3.777 3.960 0.001 0.000 0.223 121 G HA3 -0.184 3.777 3.960 0.001 0.000 0.223 121 G C -0.537 173.991 174.900 -0.620 0.000 0.990 121 G CA -0.214 43.990 45.100 -1.494 0.000 0.671 121 G HN 0.245 nan 8.290 nan 0.000 0.521 122 D N 0.071 120.239 120.400 -0.387 0.000 2.326 122 D HA 0.433 5.073 4.640 0.001 0.000 0.251 122 D C 0.966 177.148 176.300 -0.197 0.000 1.023 122 D CA -0.122 53.732 54.000 -0.243 0.000 0.966 122 D CB 0.345 41.047 40.800 -0.164 0.000 1.156 122 D HN 0.340 nan 8.370 nan 0.000 0.494 123 N N -0.127 118.478 118.700 -0.159 0.000 2.758 123 N HA -0.175 4.565 4.740 0.001 0.000 0.248 123 N C -0.483 174.951 175.510 -0.126 0.000 1.076 123 N CA -0.221 52.755 53.050 -0.123 0.000 0.696 123 N CB -1.224 37.206 38.487 -0.095 0.000 0.979 123 N HN 0.334 nan 8.380 nan 0.000 0.550 124 L N 1.599 122.717 121.223 -0.175 0.000 2.654 124 L HA -0.049 4.291 4.340 0.001 0.000 0.271 124 L C 0.991 177.800 176.870 -0.102 0.000 1.169 124 L CA 0.777 55.512 54.840 -0.174 0.000 0.947 124 L CB -0.066 41.750 42.059 -0.404 0.000 1.232 124 L HN 0.263 nan 8.230 nan 0.000 0.486 125 Q N 1.604 121.388 119.800 -0.027 0.000 2.356 125 Q HA 0.457 4.797 4.340 0.001 0.000 0.270 125 Q C -1.519 174.503 176.000 0.038 0.000 1.058 125 Q CA -1.099 54.697 55.803 -0.013 0.000 0.802 125 Q CB 2.427 31.146 28.738 -0.031 0.000 1.303 125 Q HN 0.340 nan 8.270 nan 0.000 0.444 126 D N 2.908 123.340 120.400 0.052 0.000 2.316 126 D HA 0.168 4.808 4.640 0.001 0.000 0.245 126 D C 0.682 177.007 176.300 0.040 0.000 1.171 126 D CA -0.320 53.733 54.000 0.087 0.000 0.856 126 D CB 0.988 41.844 40.800 0.093 0.000 1.090 126 D HN 0.485 nan 8.370 nan 0.000 0.476 127 I N 1.874 122.433 120.570 -0.018 0.000 2.585 127 I HA 0.086 4.256 4.170 0.001 0.000 0.254 127 I C 0.797 176.912 176.117 -0.003 0.000 1.129 127 I CA 0.838 62.095 61.300 -0.072 0.000 1.455 127 I CB -0.189 37.668 38.000 -0.238 0.000 1.111 127 I HN 0.350 nan 8.210 nan 0.000 0.433 128 I N 1.174 121.730 120.570 -0.024 0.000 2.531 128 I HA 0.159 4.329 4.170 0.001 0.000 0.283 128 I C -0.145 175.977 176.117 0.007 0.000 1.083 128 I CA -0.465 60.812 61.300 -0.037 0.000 1.071 128 I CB 1.885 39.766 38.000 -0.199 0.000 1.210 128 I HN 0.021 nan 8.210 nan 0.000 0.450 129 E N 4.029 124.263 120.200 0.057 0.000 2.436 129 E HA -0.065 4.286 4.350 0.001 0.000 0.262 129 E C 0.083 176.734 176.600 0.086 0.000 1.063 129 E CA 0.052 56.505 56.400 0.087 0.000 0.944 129 E CB 1.062 30.805 29.700 0.071 0.000 0.950 129 E HN 0.590 nan 8.360 nan 0.000 0.444 130 D N 2.045 122.526 120.400 0.135 0.000 2.201 130 D HA -0.122 4.519 4.640 0.001 0.000 0.209 130 D C 1.428 177.773 176.300 0.076 0.000 0.961 130 D CA 0.667 54.748 54.000 0.134 0.000 0.861 130 D CB 0.008 40.975 40.800 0.279 0.000 0.997 130 D HN 0.225 nan 8.370 nan 0.000 0.486 131 L N 1.094 122.354 121.223 0.062 0.000 2.418 131 L HA 0.121 4.461 4.340 0.001 0.000 0.218 131 L C 2.068 178.947 176.870 0.016 0.000 1.125 131 L CA 1.068 55.928 54.840 0.033 0.000 0.835 131 L CB -0.836 41.239 42.059 0.028 0.000 0.953 131 L HN 0.236 nan 8.230 nan 0.000 0.454 132 S N -1.937 113.775 115.700 0.020 0.000 2.524 132 S HA 0.026 4.496 4.470 0.001 0.000 0.216 132 S C 0.967 175.556 174.600 -0.018 0.000 0.987 132 S CA 0.076 58.280 58.200 0.007 0.000 0.909 132 S CB -0.222 62.991 63.200 0.022 0.000 0.781 132 S HN 0.468 nan 8.310 nan 0.000 0.521 133 T N -2.043 112.494 114.554 -0.028 0.000 2.916 133 T HA 0.795 5.146 4.350 0.001 0.000 0.292 133 T C -0.166 174.424 174.700 -0.182 0.000 1.064 133 T CA -0.437 61.587 62.100 -0.127 0.000 1.011 133 T CB 1.800 70.662 68.868 -0.010 0.000 1.152 133 T HN 0.247 nan 8.240 nan 0.000 0.510 134 A N 1.093 123.679 122.820 -0.390 0.000 3.003 134 A HA 0.547 4.867 4.320 0.001 0.000 0.301 134 A C -0.596 176.844 177.584 -0.239 0.000 1.280 134 A CA -0.786 51.098 52.037 -0.255 0.000 0.973 134 A CB -0.819 18.053 19.000 -0.213 0.000 1.110 134 A HN 0.751 nan 8.150 nan 0.000 0.590 135 Y N -2.187 118.091 120.300 -0.037 0.000 2.453 135 Y HA 0.474 5.025 4.550 0.001 0.000 0.326 135 Y C 0.464 176.358 175.900 -0.010 0.000 1.186 135 Y CA -1.015 57.073 58.100 -0.021 0.000 1.200 135 Y CB 1.526 39.940 38.460 -0.076 0.000 1.247 135 Y HN 0.154 nan 8.280 nan 0.000 0.482 136 C N 3.711 123.161 119.300 0.249 0.000 2.978 136 C HA 0.429 4.889 4.460 0.001 0.000 0.274 136 C C -0.258 174.845 174.990 0.188 0.000 1.087 136 C CA -1.093 58.039 59.018 0.189 0.000 1.453 136 C CB -1.391 26.529 27.740 0.300 0.000 1.838 136 C HN 0.587 nan 8.230 nan 0.000 0.470 137 I N 2.243 122.812 120.570 -0.001 0.000 2.379 137 I HA 0.093 4.264 4.170 0.001 0.000 0.290 137 I C 1.016 177.121 176.117 -0.019 0.000 1.063 137 I CA 0.599 61.891 61.300 -0.013 0.000 1.351 137 I CB 0.800 38.612 38.000 -0.313 0.000 1.410 137 I HN 0.599 nan 8.210 nan 0.000 0.505 138 D N 3.578 124.021 120.400 0.071 0.000 2.324 138 D HA 0.006 4.647 4.640 0.001 0.000 0.212 138 D C 0.301 176.605 176.300 0.007 0.000 0.984 138 D CA 0.701 54.674 54.000 -0.045 0.000 0.885 138 D CB 0.662 41.408 40.800 -0.090 0.000 0.996 138 D HN 0.563 nan 8.370 nan 0.000 0.505 142 F N 5.119 125.125 119.950 0.093 0.000 2.412 142 F HA 0.540 5.067 4.527 0.001 0.000 0.348 142 F C 0.784 176.568 175.800 -0.027 0.000 1.102 142 F CA 0.027 57.984 58.000 -0.072 0.000 1.196 142 F CB 0.959 39.712 39.000 -0.411 0.000 1.144 142 F HN 0.797 nan 8.300 nan 0.000 0.541 143 D N -0.504 120.009 120.400 0.190 0.000 2.432 143 D HA 0.175 4.816 4.640 0.001 0.000 0.258 143 D C 0.981 177.260 176.300 -0.034 0.000 1.146 143 D CA -0.385 53.717 54.000 0.171 0.000 1.015 143 D CB 0.348 41.301 40.800 0.255 0.000 1.107 143 D HN 0.365 nan 8.370 nan 0.000 0.529 144 S N -0.842 114.912 115.700 0.089 0.000 2.469 144 S HA -0.165 4.305 4.470 0.001 0.000 0.238 144 S C 1.148 175.807 174.600 0.100 0.000 0.998 144 S CA 0.562 58.847 58.200 0.143 0.000 0.957 144 S CB -0.498 62.805 63.200 0.171 0.000 0.764 144 S HN 0.505 nan 8.310 nan 0.000 0.514 145 K N 0.557 120.965 120.400 0.013 0.000 2.404 145 K HA 0.305 4.626 4.320 0.001 0.000 0.194 145 K C 1.344 177.914 176.600 -0.051 0.000 1.023 145 K CA 0.376 56.682 56.287 0.031 0.000 1.094 145 K CB 0.030 32.564 32.500 0.056 0.000 0.841 145 K HN 0.529 nan 8.250 nan 0.000 0.523 146 G N 0.897 109.465 108.800 -0.386 0.000 2.194 146 G HA2 -0.231 3.730 3.960 0.001 0.000 0.236 146 G HA3 -0.231 3.730 3.960 0.001 0.000 0.236 146 G C 0.451 175.332 174.900 -0.032 0.000 0.987 146 G CA -0.230 44.584 45.100 -0.477 0.000 0.635 146 G HN 0.495 nan 8.290 nan 0.000 0.520 147 G N -0.172 108.648 108.800 0.032 0.000 2.580 147 G HA2 0.831 4.791 3.960 0.001 0.000 0.278 147 G HA3 0.831 4.791 3.960 0.001 0.000 0.278 147 G C -0.316 174.680 174.900 0.160 0.000 1.212 147 G CA -0.132 44.986 45.100 0.031 0.000 0.939 147 G HN 1.465 nan 8.290 nan 0.000 0.513 148 F N -2.629 117.140 119.950 -0.301 0.000 2.693 148 F HA 0.658 5.185 4.527 0.001 0.000 0.309 148 F C -2.005 173.635 175.800 -0.266 0.000 1.129 148 F CA -2.105 55.757 58.000 -0.229 0.000 0.948 148 F CB 1.149 39.852 39.000 -0.495 0.000 1.315 148 F HN 0.404 nan 8.300 nan 0.000 0.447 149 Y N 2.498 122.938 120.300 0.233 0.000 2.360 149 Y HA 0.671 5.222 4.550 0.001 0.000 0.337 149 Y C -0.363 175.687 175.900 0.251 0.000 1.039 149 Y CA -1.218 56.975 58.100 0.154 0.000 1.109 149 Y CB 1.593 40.125 38.460 0.120 0.000 1.201 149 Y HN 0.676 nan 8.280 nan 0.000 0.458 150 F N -0.954 119.144 119.950 0.246 0.000 2.603 150 F HA 0.858 5.385 4.527 0.001 0.000 0.317 150 F C -0.574 175.323 175.800 0.163 0.000 1.066 150 F CA -1.266 56.841 58.000 0.178 0.000 0.941 150 F CB 1.352 40.434 39.000 0.136 0.000 1.291 150 F HN 0.389 nan 8.300 nan 0.000 0.472 151 T N -0.663 114.111 114.554 0.366 0.000 2.829 151 T HA 0.333 4.683 4.350 0.001 0.000 0.282 151 T C -1.086 173.866 174.700 0.420 0.000 0.990 151 T CA -0.611 61.652 62.100 0.270 0.000 1.028 151 T CB 1.335 70.336 68.868 0.222 0.000 0.951 151 T HN 0.692 nan 8.240 nan 0.000 0.460 152 D N 1.936 122.561 120.400 0.375 0.000 2.428 152 D HA 0.194 4.834 4.640 0.001 0.000 0.221 152 D C -1.002 175.503 176.300 0.342 0.000 1.123 152 D CA -1.038 53.222 54.000 0.434 0.000 0.869 152 D CB 0.059 41.175 40.800 0.527 0.000 1.032 152 D HN 0.524 nan 8.370 nan 0.000 0.506 153 F N 5.123 125.179 119.950 0.177 0.000 2.661 153 F HA 0.276 4.804 4.527 0.001 0.000 0.356 153 F C 0.100 175.972 175.800 0.119 0.000 1.244 153 F CA -0.121 57.952 58.000 0.121 0.000 1.290 153 F CB -0.337 38.728 39.000 0.109 0.000 1.677 153 F HN 0.153 nan 8.300 nan 0.000 0.649 154 R N 1.562 122.084 120.500 0.038 0.000 2.771 154 R HA 0.712 5.052 4.340 0.001 0.000 0.274 154 R C 0.139 176.397 176.300 -0.069 0.000 0.987 154 R CA -0.600 55.515 56.100 0.025 0.000 0.908 154 R CB 1.832 32.196 30.300 0.105 0.000 1.213 154 R HN 0.585 nan 8.270 nan 0.000 0.468 155 G N 0.716 109.482 108.800 -0.056 0.000 2.545 155 G HA2 -0.205 3.755 3.960 0.001 0.000 0.216 155 G HA3 -0.205 3.755 3.960 0.001 0.000 0.216 155 G C -1.449 173.413 174.900 -0.064 0.000 1.314 155 G CA 0.030 45.039 45.100 -0.151 0.000 0.906 155 G HN 0.773 nan 8.290 nan 0.000 0.563 156 Y N -3.728 116.542 120.300 -0.050 0.000 2.871 156 Y HA 0.649 5.200 4.550 0.001 0.000 0.331 156 Y C 1.647 177.533 175.900 -0.022 0.000 1.378 156 Y CA 0.512 58.583 58.100 -0.050 0.000 1.079 156 Y CB 0.033 38.477 38.460 -0.027 0.000 1.441 156 Y HN 1.840 nan 8.280 nan 0.000 0.446 157 S N 0.348 116.237 115.700 0.314 0.000 2.427 157 S HA -0.345 4.126 4.470 0.001 0.000 0.261 157 S C 1.419 176.101 174.600 0.136 0.000 1.091 157 S CA 2.946 61.264 58.200 0.197 0.000 1.251 157 S CB -1.900 61.414 63.200 0.190 0.000 1.160 157 S HN 1.392 nan 8.310 nan 0.000 0.436 158 T N -1.583 113.091 114.554 0.200 0.000 3.163 158 T HA 0.295 4.645 4.350 0.001 0.000 0.252 158 T C 0.280 174.931 174.700 -0.081 0.000 1.056 158 T CA -0.108 62.041 62.100 0.081 0.000 0.947 158 T CB -0.843 68.108 68.868 0.138 0.000 1.016 158 T HN 0.621 nan 8.240 nan 0.000 0.554 159 N N 2.160 120.654 118.700 -0.343 0.000 2.841 159 N HA 0.231 4.971 4.740 0.001 0.000 0.257 159 N C -2.889 172.413 175.510 -0.347 0.000 1.396 159 N CA -1.786 50.963 53.050 -0.502 0.000 0.823 159 N CB 1.480 39.267 38.487 -1.167 0.000 1.162 159 N HN 0.090 nan 8.380 nan 0.000 0.503 160 P HA 0.068 nan 4.420 nan 0.000 0.241 160 P C 0.610 177.861 177.300 -0.082 0.000 1.760 160 P CA -0.061 62.976 63.100 -0.106 0.000 1.081 160 P CB 0.067 31.732 31.700 -0.057 0.000 1.975 161 L N 0.170 121.338 121.223 -0.092 0.000 2.418 161 L HA 0.125 4.465 4.340 0.001 0.000 0.218 161 L C 1.719 178.608 176.870 0.031 0.000 1.125 161 L CA 0.299 55.119 54.840 -0.032 0.000 0.835 161 L CB -0.455 41.581 42.059 -0.039 0.000 0.953 161 L HN 0.252 nan 8.230 nan 0.000 0.454 162 G N -0.520 108.288 108.800 0.013 0.000 2.588 162 G HA2 0.519 4.480 3.960 0.001 0.000 0.278 162 G HA3 0.519 4.480 3.960 0.001 0.000 0.278 162 G C -0.135 174.803 174.900 0.063 0.000 1.307 162 G CA 0.419 45.561 45.100 0.070 0.000 1.016 162 G HN 0.276 nan 8.290 nan 0.000 0.503 163 G N -2.880 105.972 108.800 0.086 0.000 2.320 163 G HA2 0.496 4.457 3.960 0.001 0.000 0.296 163 G HA3 0.496 4.457 3.960 0.001 0.000 0.296 163 G C -1.944 172.884 174.900 -0.120 0.000 1.306 163 G CA -0.242 44.811 45.100 -0.078 0.000 0.836 163 G HN 1.077 nan 8.290 nan 0.000 0.517 164 V N 0.326 120.005 119.914 -0.392 0.000 2.604 164 V HA 0.743 4.863 4.120 0.001 0.000 0.305 164 V C -1.165 174.513 176.094 -0.693 0.000 1.043 164 V CA -0.634 61.451 62.300 -0.358 0.000 0.888 164 V CB 1.268 32.963 31.823 -0.213 0.000 0.995 164 V HN 0.653 nan 8.190 nan 0.000 0.429 165 Y N 2.713 122.658 120.300 -0.592 0.000 2.536 165 Y HA 0.621 5.171 4.550 0.001 0.000 0.347 165 Y C -0.754 174.872 175.900 -0.457 0.000 1.000 165 Y CA -1.026 56.721 58.100 -0.588 0.000 1.051 165 Y CB 1.883 39.780 38.460 -0.939 0.000 1.259 165 Y HN 0.623 nan 8.280 nan 0.000 0.468 166 Y N 1.304 121.444 120.300 -0.267 0.000 2.352 166 Y HA 0.720 5.270 4.550 0.001 0.000 0.339 166 Y C -1.359 174.319 175.900 -0.371 0.000 0.992 166 Y CA -1.338 56.497 58.100 -0.443 0.000 1.100 166 Y CB 1.206 39.369 38.460 -0.496 0.000 1.192 166 Y HN 0.383 nan 8.280 nan 0.000 0.458 167 V N 6.292 125.404 119.914 -1.337 0.000 2.417 167 V HA 0.328 4.448 4.120 0.001 0.000 0.291 167 V C -0.191 175.176 176.094 -1.212 0.000 1.024 167 V CA -0.843 60.815 62.300 -1.071 0.000 0.861 167 V CB 1.300 32.367 31.823 -1.260 0.000 0.985 167 V HN 0.933 nan 8.190 nan 0.000 0.436 168 S N 6.491 121.825 115.700 -0.610 0.000 2.576 168 S HA 0.159 4.629 4.470 0.001 0.000 0.272 168 S C -1.163 173.320 174.600 -0.195 0.000 1.352 168 S CA -0.603 57.402 58.200 -0.324 0.000 1.021 168 S CB 0.469 63.611 63.200 -0.098 0.000 0.887 168 S HN 0.663 nan 8.310 nan 0.000 0.542 169 P HA -0.152 nan 4.420 nan 0.000 0.220 169 P C 0.433 177.433 177.300 -0.501 0.000 1.144 169 P CA 1.601 64.608 63.100 -0.155 0.000 0.800 169 P CB -0.329 31.331 31.700 -0.066 0.000 0.772 170 D N -2.282 117.899 120.400 -0.365 0.000 2.339 170 D HA -0.071 4.569 4.640 0.001 0.000 0.217 170 D C 0.241 176.355 176.300 -0.311 0.000 1.050 170 D CA -0.455 53.298 54.000 -0.412 0.000 0.856 170 D CB -0.904 39.802 40.800 -0.156 0.000 0.922 170 D HN -0.004 nan 8.370 nan 0.000 0.518 171 F N -0.216 119.769 119.950 0.059 0.000 3.057 171 F HA -0.250 4.278 4.527 0.001 0.000 0.287 171 F C 1.221 177.038 175.800 0.030 0.000 0.834 171 F CA -0.030 58.008 58.000 0.063 0.000 1.147 171 F CB -1.931 37.185 39.000 0.194 0.000 1.245 171 F HN 0.172 nan 8.300 nan 0.000 0.509 172 R N -0.898 119.674 120.500 0.121 0.000 2.206 172 R HA 0.230 4.570 4.340 0.001 0.000 0.198 172 R C 0.593 176.926 176.300 0.056 0.000 0.986 172 R CA 0.886 57.036 56.100 0.082 0.000 1.029 172 R CB 0.141 30.468 30.300 0.044 0.000 0.966 172 R HN 0.248 nan 8.270 nan 0.000 0.487 173 T N 1.446 116.015 114.554 0.025 0.000 2.807 173 T HA 0.460 4.810 4.350 0.001 0.000 0.279 173 T C -0.565 174.125 174.700 -0.016 0.000 0.993 173 T CA -0.410 61.700 62.100 0.017 0.000 0.970 173 T CB 2.788 71.666 68.868 0.017 0.000 0.950 173 T HN -0.268 nan 8.240 nan 0.000 0.441 174 V N 3.847 123.782 119.914 0.035 0.000 2.407 174 V HA 0.641 4.762 4.120 0.001 0.000 0.291 174 V C 0.281 176.448 176.094 0.122 0.000 1.018 174 V CA -0.808 61.525 62.300 0.055 0.000 0.842 174 V CB 1.463 33.361 31.823 0.124 0.000 0.996 174 V HN 1.080 nan 8.190 nan 0.000 0.426 175 T N 3.857 118.481 114.554 0.118 0.000 2.824 175 T HA 0.624 4.974 4.350 0.001 0.000 0.282 175 T C -2.856 171.917 174.700 0.121 0.000 0.993 175 T CA -2.383 59.795 62.100 0.132 0.000 0.967 175 T CB 2.415 71.337 68.868 0.090 0.000 0.960 175 T HN 0.431 nan 8.240 nan 0.000 0.441 176 P HA 0.207 nan 4.420 nan 0.000 0.271 176 P C 0.324 177.497 177.300 -0.211 0.000 1.216 176 P CA -0.518 62.454 63.100 -0.212 0.000 0.771 176 P CB 0.867 32.471 31.700 -0.161 0.000 0.864 177 I N 2.815 123.199 120.570 -0.310 0.000 2.899 177 I HA 0.271 4.441 4.170 0.001 0.000 0.257 177 I C 1.342 177.330 176.117 -0.216 0.000 1.115 177 I CA 0.575 61.765 61.300 -0.184 0.000 1.451 177 I CB -0.156 37.785 38.000 -0.099 0.000 1.251 177 I HN 0.346 nan 8.210 nan 0.000 0.456 178 I N 0.260 120.651 120.570 -0.299 0.000 2.722 178 I HA 0.248 4.419 4.170 0.001 0.000 0.292 178 I C -1.216 174.722 176.117 -0.297 0.000 1.267 178 I CA -0.353 60.795 61.300 -0.253 0.000 1.036 178 I CB 2.162 40.025 38.000 -0.228 0.000 1.281 178 I HN 0.106 nan 8.210 nan 0.000 0.423 179 Q N 3.847 123.519 119.800 -0.212 0.000 2.962 179 Q HA 0.513 4.853 4.340 0.001 0.000 0.282 179 Q C -0.433 175.500 176.000 -0.112 0.000 1.058 179 Q CA -0.982 54.721 55.803 -0.166 0.000 0.854 179 Q CB 1.294 29.963 28.738 -0.114 0.000 1.441 179 Q HN 0.696 nan 8.270 nan 0.000 0.497 180 N N -0.133 118.526 118.700 -0.069 0.000 2.780 180 N HA -0.150 4.590 4.740 0.001 0.000 0.247 180 N C -1.789 173.685 175.510 -0.060 0.000 1.076 180 N CA 0.406 53.426 53.050 -0.051 0.000 0.688 180 N CB -0.950 37.515 38.487 -0.037 0.000 0.957 180 N HN 0.388 nan 8.380 nan 0.000 0.551 181 I N 0.074 120.598 120.570 -0.077 0.000 2.406 181 I HA 0.200 4.371 4.170 0.001 0.000 0.290 181 I C 0.148 176.232 176.117 -0.055 0.000 0.999 181 I CA -0.742 60.508 61.300 -0.083 0.000 1.124 181 I CB 1.715 39.611 38.000 -0.173 0.000 1.289 181 I HN 0.018 nan 8.210 nan 0.000 0.441 182 S N 5.386 121.069 115.700 -0.028 0.000 3.455 182 S HA 0.176 4.646 4.470 0.001 0.000 0.288 182 S C -0.133 174.413 174.600 -0.089 0.000 1.231 182 S CA -0.335 57.835 58.200 -0.051 0.000 1.031 182 S CB -0.502 62.695 63.200 -0.006 0.000 1.570 182 S HN 0.506 nan 8.310 nan 0.000 0.519 183 V N 0.402 120.231 119.914 -0.142 0.000 4.139 183 V HA -0.205 3.916 4.120 0.001 0.000 0.423 183 V C 0.611 176.610 176.094 -0.159 0.000 0.673 183 V CA 0.193 62.324 62.300 -0.283 0.000 1.778 183 V CB -2.445 29.069 31.823 -0.514 0.000 2.178 183 V HN 0.901 nan 8.190 nan 0.000 0.486 184 A N 3.386 126.187 122.820 -0.032 0.000 2.440 184 A HA 0.677 4.997 4.320 0.001 0.000 0.251 184 A C 0.840 178.535 177.584 0.185 0.000 1.089 184 A CA 0.818 52.887 52.037 0.052 0.000 0.779 184 A CB 0.708 19.742 19.000 0.058 0.000 1.022 184 A HN 0.870 nan 8.150 nan 0.000 0.492 185 N N 1.666 120.474 118.700 0.181 0.000 3.420 185 N HA 0.161 4.901 4.740 0.001 0.000 0.211 185 N C 0.849 176.454 175.510 0.157 0.000 1.201 185 N CA 0.865 54.073 53.050 0.263 0.000 1.134 185 N CB -0.002 38.619 38.487 0.223 0.000 1.366 185 N HN 0.731 nan 8.380 nan 0.000 0.606 186 G N 1.088 109.946 108.800 0.097 0.000 2.507 186 G HA2 0.546 4.506 3.960 0.001 0.000 0.271 186 G HA3 0.546 4.506 3.960 0.001 0.000 0.271 186 G C -0.686 174.275 174.900 0.102 0.000 1.189 186 G CA -0.216 44.925 45.100 0.068 0.000 0.859 186 G HN 0.421 nan 8.290 nan 0.000 0.542 187 I N -0.166 120.471 120.570 0.110 0.000 2.842 187 I HA 0.663 4.834 4.170 0.001 0.000 0.297 187 I C -0.892 175.316 176.117 0.152 0.000 1.380 187 I CA -0.741 60.637 61.300 0.130 0.000 1.018 187 I CB 2.084 40.156 38.000 0.120 0.000 1.311 187 I HN 0.892 nan 8.210 nan 0.000 0.439 188 A N 6.630 129.557 122.820 0.180 0.000 2.605 188 A HA 0.723 5.043 4.320 0.001 0.000 0.294 188 A C -2.273 175.433 177.584 0.204 0.000 1.062 188 A CA -0.514 51.649 52.037 0.210 0.000 0.682 188 A CB 1.595 20.733 19.000 0.231 0.000 1.278 188 A HN 0.626 nan 8.150 nan 0.000 0.410 189 L N 1.824 123.146 121.223 0.166 0.000 2.325 189 L HA 0.544 4.884 4.340 0.001 0.000 0.278 189 L C 1.033 177.975 176.870 0.120 0.000 1.023 189 L CA -0.659 54.231 54.840 0.084 0.000 0.811 189 L CB 2.171 44.270 42.059 0.067 0.000 1.249 189 L HN 0.999 nan 8.230 nan 0.000 0.431 190 S N -0.580 115.175 115.700 0.092 0.000 2.596 190 S HA 0.025 4.495 4.470 0.001 0.000 0.260 190 S C 1.316 175.891 174.600 -0.042 0.000 1.336 190 S CA -0.031 58.223 58.200 0.090 0.000 0.993 190 S CB 0.977 64.227 63.200 0.084 0.000 0.923 190 S HN 0.817 nan 8.310 nan 0.000 0.567 191 T N -1.298 113.187 114.554 -0.114 0.000 2.759 191 T HA -0.200 4.150 4.350 0.001 0.000 0.269 191 T C 1.036 175.746 174.700 0.016 0.000 1.042 191 T CA 1.523 63.522 62.100 -0.167 0.000 1.140 191 T CB -0.998 67.816 68.868 -0.089 0.000 0.864 191 T HN 0.828 nan 8.240 nan 0.000 0.455 192 D N 1.378 121.791 120.400 0.021 0.000 2.340 192 D HA 0.007 4.648 4.640 0.001 0.000 0.220 192 D C 0.639 176.956 176.300 0.029 0.000 1.039 192 D CA 0.122 54.144 54.000 0.036 0.000 0.866 192 D CB -0.760 40.053 40.800 0.022 0.000 0.913 192 D HN 0.691 nan 8.370 nan 0.000 0.523 193 E N -0.645 119.569 120.200 0.023 0.000 2.883 193 E HA -0.284 4.067 4.350 0.001 0.000 0.271 193 E C 0.533 177.107 176.600 -0.043 0.000 1.049 193 E CA 0.761 57.167 56.400 0.010 0.000 0.817 193 E CB -1.454 28.285 29.700 0.065 0.000 1.407 193 E HN 0.467 nan 8.360 nan 0.000 0.434 194 K N 0.121 120.485 120.400 -0.061 0.000 2.361 194 K HA 0.181 4.501 4.320 0.001 0.000 0.194 194 K C 0.240 176.745 176.600 -0.158 0.000 1.032 194 K CA 0.345 56.577 56.287 -0.092 0.000 1.048 194 K CB 1.148 33.608 32.500 -0.066 0.000 0.842 194 K HN -0.093 nan 8.250 nan 0.000 0.526 195 V N 1.961 121.759 119.914 -0.194 0.000 2.588 195 V HA 0.303 4.423 4.120 0.001 0.000 0.304 195 V C -1.285 174.563 176.094 -0.409 0.000 1.042 195 V CA -1.035 61.060 62.300 -0.342 0.000 0.877 195 V CB 1.947 33.529 31.823 -0.400 0.000 0.996 195 V HN -0.001 nan 8.190 nan 0.000 0.425 196 L N 4.916 125.844 121.223 -0.492 0.000 2.333 196 L HA 0.684 5.025 4.340 0.001 0.000 0.280 196 L C -1.322 175.294 176.870 -0.423 0.000 1.004 196 L CA -0.132 54.457 54.840 -0.417 0.000 0.820 196 L CB 1.384 43.175 42.059 -0.447 0.000 1.247 196 L HN 0.645 nan 8.230 nan 0.000 0.416 197 W N 4.985 126.227 121.300 -0.098 0.000 2.469 197 W HA 0.735 5.395 4.660 0.001 0.000 0.320 197 W C -0.792 175.709 176.519 -0.030 0.000 1.086 197 W CA -0.625 56.687 57.345 -0.054 0.000 1.211 197 W CB 1.743 31.181 29.460 -0.036 0.000 1.298 197 W HN 0.227 nan 8.180 nan 0.000 0.525 198 V N 2.240 122.297 119.914 0.239 0.000 2.808 198 V HA 0.513 4.633 4.120 0.001 0.000 0.308 198 V C -0.153 176.080 176.094 0.233 0.000 1.099 198 V CA -1.095 61.303 62.300 0.164 0.000 0.920 198 V CB 1.921 33.764 31.823 0.034 0.000 1.014 198 V HN 0.538 nan 8.190 nan 0.000 0.425 199 T N 0.199 114.859 114.554 0.177 0.000 2.824 199 T HA 0.644 4.995 4.350 0.001 0.000 0.280 199 T C -0.518 174.271 174.700 0.149 0.000 0.995 199 T CA -0.613 61.592 62.100 0.174 0.000 1.009 199 T CB 1.919 70.816 68.868 0.049 0.000 0.955 199 T HN 0.775 nan 8.240 nan 0.000 0.452 200 E N 2.434 122.745 120.200 0.185 0.000 2.101 200 E HA 0.264 4.615 4.350 0.001 0.000 0.260 200 E C 0.561 177.196 176.600 0.057 0.000 0.897 200 E CA -0.551 55.926 56.400 0.128 0.000 0.744 200 E CB 0.593 30.435 29.700 0.237 0.000 1.140 200 E HN 0.784 nan 8.360 nan 0.000 0.419 201 T N 1.702 116.254 114.554 -0.003 0.000 2.622 201 T HA -0.198 4.152 4.350 0.001 0.000 0.266 201 T C 1.775 176.474 174.700 -0.003 0.000 1.047 201 T CA 2.094 64.178 62.100 -0.026 0.000 1.159 201 T CB -0.302 68.538 68.868 -0.046 0.000 0.863 201 T HN 0.653 nan 8.240 nan 0.000 0.422 202 T N -0.436 114.110 114.554 -0.014 0.000 3.160 202 T HA 0.405 4.756 4.350 0.001 0.000 0.257 202 T C 1.446 176.191 174.700 0.074 0.000 1.147 202 T CA 0.619 62.739 62.100 0.033 0.000 1.064 202 T CB -0.157 68.732 68.868 0.035 0.000 0.949 202 T HN 0.339 nan 8.240 nan 0.000 0.526 203 A N 0.862 123.730 122.820 0.080 0.000 2.508 203 A HA 0.411 4.732 4.320 0.001 0.000 0.250 203 A C 0.732 178.397 177.584 0.135 0.000 1.208 203 A CA -0.389 51.712 52.037 0.107 0.000 0.960 203 A CB -0.034 19.027 19.000 0.101 0.000 1.099 203 A HN 0.336 nan 8.150 nan 0.000 0.542 204 N N 0.490 119.273 118.700 0.138 0.000 2.714 204 N HA -0.134 4.606 4.740 0.001 0.000 0.253 204 N C -0.624 175.067 175.510 0.301 0.000 1.024 204 N CA 1.012 54.197 53.050 0.225 0.000 0.726 204 N CB -0.813 37.816 38.487 0.237 0.000 0.908 204 N HN 0.709 nan 8.380 nan 0.000 0.542 205 R N -0.152 120.480 120.500 0.221 0.000 2.795 205 R HA 0.573 4.913 4.340 0.001 0.000 0.275 205 R C -0.516 175.861 176.300 0.128 0.000 0.981 205 R CA -0.987 55.096 56.100 -0.028 0.000 0.917 205 R CB 1.698 31.783 30.300 -0.358 0.000 1.202 205 R HN 0.067 nan 8.270 nan 0.000 0.469 206 L N 2.244 123.406 121.223 -0.103 0.000 2.296 206 L HA 0.377 4.717 4.340 0.001 0.000 0.286 206 L C -0.839 175.900 176.870 -0.218 0.000 1.023 206 L CA -0.195 54.653 54.840 0.013 0.000 0.812 206 L CB 0.992 42.931 42.059 -0.201 0.000 1.223 206 L HN 0.516 nan 8.230 nan 0.000 0.421 207 H N 4.999 124.086 119.070 0.029 0.000 2.459 207 H HA 0.437 4.993 4.556 0.001 0.000 0.332 207 H C -0.730 174.557 175.328 -0.068 0.000 1.094 207 H CA -0.597 55.426 56.048 -0.042 0.000 1.224 207 H CB 1.878 31.608 29.762 -0.053 0.000 1.449 207 H HN 0.504 nan 8.280 nan 0.000 0.484 208 R N 3.804 124.239 120.500 -0.108 0.000 2.409 208 R HA 0.394 4.735 4.340 0.001 0.000 0.313 208 R C -1.122 174.978 176.300 -0.334 0.000 0.953 208 R CA -0.629 55.209 56.100 -0.436 0.000 0.849 208 R CB 0.598 30.582 30.300 -0.526 0.000 1.171 208 R HN 0.550 nan 8.270 nan 0.000 0.458 209 I N 3.699 124.038 120.570 -0.385 0.000 2.382 209 I HA 0.338 4.509 4.170 0.001 0.000 0.285 209 I C 0.072 176.009 176.117 -0.300 0.000 1.007 209 I CA -0.724 60.410 61.300 -0.276 0.000 1.142 209 I CB 1.950 39.811 38.000 -0.232 0.000 1.289 209 I HN 0.598 nan 8.210 nan 0.000 0.453 210 A N 8.145 130.827 122.820 -0.230 0.000 2.354 210 A HA 0.677 4.997 4.320 0.001 0.000 0.281 210 A C -0.357 177.126 177.584 -0.168 0.000 1.174 210 A CA -0.197 51.722 52.037 -0.197 0.000 0.828 210 A CB 0.183 19.096 19.000 -0.145 0.000 1.099 210 A HN 0.707 nan 8.150 nan 0.000 0.516 211 L N 2.272 123.396 121.223 -0.165 0.000 2.334 211 L HA 0.402 4.742 4.340 0.001 0.000 0.275 211 L C 0.512 177.316 176.870 -0.110 0.000 1.036 211 L CA -0.919 53.836 54.840 -0.140 0.000 0.807 211 L CB 1.133 43.103 42.059 -0.149 0.000 1.231 211 L HN 0.644 nan 8.230 nan 0.000 0.438 212 E N 0.815 120.954 120.200 -0.102 0.000 2.397 212 E HA -0.005 4.346 4.350 0.001 0.000 0.254 212 E C 0.131 176.686 176.600 -0.075 0.000 1.231 212 E CA -0.069 56.281 56.400 -0.084 0.000 0.954 212 E CB 0.634 30.284 29.700 -0.083 0.000 1.024 212 E HN 0.533 nan 8.360 nan 0.000 0.481 213 D N 0.453 120.817 120.400 -0.059 0.000 2.221 213 D HA -0.176 4.464 4.640 0.001 0.000 0.204 213 D C 1.071 177.338 176.300 -0.055 0.000 0.982 213 D CA 1.308 55.279 54.000 -0.048 0.000 0.857 213 D CB -0.024 40.755 40.800 -0.034 0.000 0.934 213 D HN 0.419 nan 8.370 nan 0.000 0.475 214 D N -0.392 119.968 120.400 -0.067 0.000 2.378 214 D HA -0.020 4.620 4.640 0.001 0.000 0.222 214 D C 1.743 177.963 176.300 -0.133 0.000 0.980 214 D CA 0.957 54.908 54.000 -0.081 0.000 0.907 214 D CB -0.624 40.132 40.800 -0.073 0.000 0.899 214 D HN 0.247 nan 8.370 nan 0.000 0.527 215 G N -0.128 108.595 108.800 -0.128 0.000 2.168 215 G HA2 -0.321 3.639 3.960 0.001 0.000 0.263 215 G HA3 -0.321 3.639 3.960 0.001 0.000 0.263 215 G C 0.941 175.706 174.900 -0.224 0.000 0.977 215 G CA 1.286 46.290 45.100 -0.159 0.000 0.659 215 G HN 1.030 nan 8.290 nan 0.000 0.533 216 V N -4.393 115.404 119.914 -0.195 0.000 3.426 216 V HA 0.480 4.600 4.120 0.001 0.000 0.279 216 V C 0.716 176.748 176.094 -0.103 0.000 1.544 216 V CA 0.944 63.146 62.300 -0.164 0.000 1.017 216 V CB 0.627 32.351 31.823 -0.164 0.000 0.821 216 V HN 0.266 nan 8.190 nan 0.000 0.432 217 T N 3.030 117.523 114.554 -0.103 0.000 2.795 217 T HA 0.672 5.023 4.350 0.001 0.000 0.282 217 T C -0.125 174.510 174.700 -0.109 0.000 0.980 217 T CA -0.065 61.977 62.100 -0.097 0.000 1.012 217 T CB 1.841 70.656 68.868 -0.088 0.000 0.936 217 T HN 0.230 nan 8.240 nan 0.000 0.457 218 I N 3.290 123.791 120.570 -0.116 0.000 2.441 218 I HA 0.142 4.312 4.170 0.001 0.000 0.287 218 I C 1.061 177.093 176.117 -0.143 0.000 1.049 218 I CA -0.615 60.608 61.300 -0.129 0.000 1.381 218 I CB 0.749 38.673 38.000 -0.126 0.000 1.409 218 I HN 0.511 nan 8.210 nan 0.000 0.523 219 Q N 7.128 126.843 119.800 -0.142 0.000 2.474 219 Q HA 0.122 4.462 4.340 0.001 0.000 0.256 219 Q C -2.076 173.786 176.000 -0.230 0.000 1.048 219 Q CA -1.425 54.284 55.803 -0.156 0.000 0.922 219 Q CB -0.002 28.663 28.738 -0.120 0.000 1.288 219 Q HN 0.375 nan 8.270 nan 0.000 0.484 220 P HA -0.129 nan 4.420 nan 0.000 0.263 220 P C -0.675 176.204 177.300 -0.702 0.000 1.195 220 P CA 0.656 63.308 63.100 -0.747 0.000 0.762 220 P CB -0.029 31.140 31.700 -0.884 0.000 0.799 221 F N 0.906 120.831 119.950 -0.042 0.000 3.069 221 F HA -0.220 4.308 4.527 0.001 0.000 0.285 221 F C 1.589 177.357 175.800 -0.055 0.000 0.827 221 F CA 0.421 58.395 58.000 -0.042 0.000 1.108 221 F CB -2.454 36.526 39.000 -0.034 0.000 1.252 221 F HN 0.450 nan 8.300 nan 0.000 0.483 222 G N 0.047 108.839 108.800 -0.013 0.000 2.712 222 G HA2 0.323 4.284 3.960 0.001 0.000 0.212 222 G HA3 0.323 4.284 3.960 0.001 0.000 0.212 222 G C 0.634 175.493 174.900 -0.067 0.000 1.142 222 G CA 0.510 45.582 45.100 -0.048 0.000 0.789 222 G HN 0.696 nan 8.290 nan 0.000 0.535 223 A N 1.130 123.924 122.820 -0.043 0.000 2.294 223 A HA 0.658 4.978 4.320 0.001 0.000 0.316 223 A C 0.473 178.052 177.584 -0.009 0.000 1.359 223 A CA 0.044 52.055 52.037 -0.044 0.000 0.956 223 A CB 0.200 19.177 19.000 -0.037 0.000 1.155 223 A HN 0.376 nan 8.150 nan 0.000 0.544 224 T N -0.821 113.709 114.554 -0.040 0.000 2.858 224 T HA 0.755 5.106 4.350 0.001 0.000 0.285 224 T C -0.378 174.256 174.700 -0.110 0.000 1.052 224 T CA -0.642 61.428 62.100 -0.050 0.000 1.009 224 T CB 1.112 69.948 68.868 -0.054 0.000 1.241 224 T HN 0.350 nan 8.240 nan 0.000 0.542 225 I N 2.369 122.848 120.570 -0.150 0.000 2.595 225 I HA 0.286 4.456 4.170 0.001 0.000 0.275 225 I C -1.541 174.449 176.117 -0.212 0.000 1.092 225 I CA -2.175 58.951 61.300 -0.291 0.000 1.145 225 I CB 2.113 39.865 38.000 -0.412 0.000 1.276 225 I HN 0.601 nan 8.210 nan 0.000 0.497 226 P HA -0.106 nan 4.420 nan 0.000 0.223 226 P C -0.271 176.972 177.300 -0.094 0.000 1.151 226 P CA 1.139 64.162 63.100 -0.129 0.000 0.787 226 P CB 0.452 32.096 31.700 -0.093 0.000 0.788 227 Y N -0.971 119.100 120.300 -0.383 0.000 2.479 227 Y HA 0.431 4.981 4.550 0.001 0.000 0.338 227 Y C -1.329 174.247 175.900 -0.540 0.000 1.055 227 Y CA -1.384 56.470 58.100 -0.409 0.000 1.023 227 Y CB 1.273 39.393 38.460 -0.566 0.000 1.287 227 Y HN -0.309 nan 8.280 nan 0.000 0.447 228 Y N 5.839 125.678 120.300 -0.768 0.000 2.369 228 Y HA 0.422 4.973 4.550 0.001 0.000 0.337 228 Y C -0.492 175.031 175.900 -0.629 0.000 0.961 228 Y CA -0.679 57.122 58.100 -0.497 0.000 1.186 228 Y CB 0.497 38.765 38.460 -0.320 0.000 1.139 228 Y HN 0.462 nan 8.280 nan 0.000 0.494 229 F N 0.839 120.764 119.950 -0.043 0.000 2.408 229 F HA 0.428 4.955 4.527 0.001 0.000 0.303 229 F C 0.973 176.810 175.800 0.063 0.000 1.268 229 F CA 0.105 58.167 58.000 0.104 0.000 1.218 229 F CB 0.644 39.760 39.000 0.194 0.000 1.283 229 F HN 0.244 nan 8.300 nan 0.000 0.545 230 T N -0.707 114.043 114.554 0.326 0.000 2.894 230 T HA 0.591 4.942 4.350 0.001 0.000 0.309 230 T C -0.736 174.070 174.700 0.177 0.000 1.208 230 T CA 0.075 62.289 62.100 0.190 0.000 1.016 230 T CB 1.136 70.076 68.868 0.120 0.000 1.192 230 T HN 1.358 nan 8.240 nan 0.000 0.491 231 G N 2.277 111.159 108.800 0.138 0.000 2.692 231 G HA2 0.001 3.961 3.960 0.001 0.000 0.686 231 G HA3 0.001 3.961 3.960 0.001 0.000 0.686 231 G C -0.929 174.058 174.900 0.145 0.000 1.243 231 G CA -0.406 44.771 45.100 0.128 0.000 0.782 231 G HN 1.123 nan 8.290 nan 0.000 0.625 232 H N 1.020 120.116 119.070 0.044 0.000 2.548 232 H HA 0.400 4.956 4.556 0.001 0.000 0.331 232 H C 1.128 176.470 175.328 0.023 0.000 1.093 232 H CA 0.406 56.478 56.048 0.040 0.000 1.367 232 H CB 1.482 31.260 29.762 0.027 0.000 1.455 232 H HN 0.707 nan 8.280 nan 0.000 0.519 233 E N 2.477 122.434 120.200 -0.405 0.000 2.057 233 E HA 0.202 4.552 4.350 0.001 0.000 0.190 233 E C 0.367 176.914 176.600 -0.089 0.000 0.969 233 E CA 0.612 56.722 56.400 -0.483 0.000 0.812 233 E CB 0.484 29.984 29.700 -0.334 0.000 0.777 233 E HN 0.886 nan 8.360 nan 0.000 0.455 234 G N 0.038 108.813 108.800 -0.041 0.000 2.315 234 G HA2 0.102 4.063 3.960 0.001 0.000 0.294 234 G HA3 0.102 4.063 3.960 0.001 0.000 0.294 234 G C -2.971 171.838 174.900 -0.151 0.000 1.300 234 G CA -0.985 44.081 45.100 -0.056 0.000 0.843 234 G HN -0.116 nan 8.290 nan 0.000 0.527 235 P HA 0.206 nan 4.420 nan 0.000 0.271 235 P C -0.764 176.420 177.300 -0.193 0.000 1.216 235 P CA 0.433 63.214 63.100 -0.532 0.000 0.776 235 P CB 2.140 33.195 31.700 -1.074 0.000 0.881 236 D N 0.879 121.208 120.400 -0.119 0.000 2.876 236 D HA 0.158 4.798 4.640 0.001 0.000 0.197 236 D C -0.095 176.169 176.300 -0.061 0.000 1.304 236 D CA -0.300 53.678 54.000 -0.036 0.000 1.152 236 D CB 0.843 41.655 40.800 0.020 0.000 1.169 236 D HN 0.260 nan 8.370 nan 0.000 0.567 237 S N -0.755 114.876 115.700 -0.114 0.000 2.584 237 S HA 0.370 4.841 4.470 0.001 0.000 0.270 237 S C 0.330 174.799 174.600 -0.218 0.000 1.346 237 S CA -0.405 57.644 58.200 -0.252 0.000 1.018 237 S CB 0.441 63.230 63.200 -0.685 0.000 0.899 237 S HN 0.567 nan 8.310 nan 0.000 0.542 238 C N -0.074 119.125 119.300 -0.168 0.000 3.288 238 C HA 0.946 5.406 4.460 0.001 0.000 0.318 238 C C -0.434 174.594 174.990 0.063 0.000 1.356 238 C CA -1.314 57.690 59.018 -0.023 0.000 1.359 238 C CB 0.237 27.999 27.740 0.037 0.000 1.688 238 C HN 1.193 nan 8.230 nan 0.000 0.467 239 C N 0.975 120.373 119.300 0.164 0.000 3.288 239 C HA 0.894 5.355 4.460 0.001 0.000 0.318 239 C C -0.453 174.734 174.990 0.328 0.000 1.356 239 C CA -0.681 58.485 59.018 0.246 0.000 1.359 239 C CB 0.459 28.365 27.740 0.276 0.000 1.688 239 C HN 1.395 nan 8.230 nan 0.000 0.467 240 I N 0.101 120.863 120.570 0.321 0.000 3.100 240 I HA 0.937 5.108 4.170 0.001 0.000 0.312 240 I C -0.644 175.684 176.117 0.353 0.000 1.063 240 I CA -0.364 61.130 61.300 0.323 0.000 1.031 240 I CB 1.672 39.765 38.000 0.155 0.000 1.243 240 I HN 0.888 nan 8.210 nan 0.000 0.483 241 D N 0.046 120.617 120.400 0.286 0.000 2.497 241 D HA 0.256 4.897 4.640 0.001 0.000 0.243 241 D C 0.628 176.952 176.300 0.040 0.000 1.039 241 D CA -0.348 53.658 54.000 0.010 0.000 1.052 241 D CB 1.278 42.071 40.800 -0.012 0.000 1.344 241 D HN 0.618 nan 8.370 nan 0.000 0.553 242 S N -1.076 114.614 115.700 -0.018 0.000 2.500 242 S HA -0.152 4.318 4.470 0.001 0.000 0.239 242 S C 0.555 175.194 174.600 0.066 0.000 0.989 242 S CA 0.799 59.035 58.200 0.061 0.000 0.951 242 S CB -0.372 62.849 63.200 0.035 0.000 0.759 242 S HN 0.448 nan 8.310 nan 0.000 0.523 243 D N 1.158 121.610 120.400 0.087 0.000 2.340 243 D HA 0.171 4.811 4.640 0.001 0.000 0.217 243 D C -0.063 176.285 176.300 0.080 0.000 1.081 243 D CA 0.117 54.175 54.000 0.098 0.000 0.842 243 D CB -0.131 40.776 40.800 0.179 0.000 0.934 243 D HN 0.218 nan 8.370 nan 0.000 0.511 244 D N 0.392 120.838 120.400 0.077 0.000 3.017 244 D HA -0.149 4.491 4.640 0.001 0.000 0.220 244 D C -0.385 175.951 176.300 0.060 0.000 1.141 244 D CA 0.453 54.500 54.000 0.078 0.000 0.848 244 D CB -1.031 39.825 40.800 0.093 0.000 1.102 244 D HN 0.283 nan 8.370 nan 0.000 0.427 245 N N 0.609 119.351 118.700 0.070 0.000 2.513 245 N HA 0.342 5.082 4.740 0.001 0.000 0.274 245 N C 0.214 175.687 175.510 -0.062 0.000 1.189 245 N CA -0.134 52.887 53.050 -0.049 0.000 0.975 245 N CB 1.285 39.728 38.487 -0.073 0.000 1.157 245 N HN 0.245 nan 8.380 nan 0.000 0.465 246 L N 2.534 123.594 121.223 -0.271 0.000 2.296 246 L HA 0.374 4.715 4.340 0.001 0.000 0.286 246 L C -1.162 175.614 176.870 -0.157 0.000 1.023 246 L CA -0.736 53.956 54.840 -0.246 0.000 0.812 246 L CB 0.543 42.193 42.059 -0.680 0.000 1.223 246 L HN 0.502 nan 8.230 nan 0.000 0.421 247 Y N 3.797 124.130 120.300 0.055 0.000 2.342 247 Y HA 0.412 4.963 4.550 0.001 0.000 0.338 247 Y C -0.017 175.918 175.900 0.058 0.000 0.965 247 Y CA -0.764 57.381 58.100 0.074 0.000 1.159 247 Y CB 1.864 40.357 38.460 0.055 0.000 1.157 247 Y HN 0.167 nan 8.280 nan 0.000 0.486 248 V N 4.022 124.054 119.914 0.196 0.000 2.378 248 V HA 0.659 4.780 4.120 0.001 0.000 0.288 248 V C 0.310 176.451 176.094 0.079 0.000 1.016 248 V CA -0.962 61.423 62.300 0.141 0.000 0.840 248 V CB 0.989 32.963 31.823 0.251 0.000 0.994 248 V HN 0.933 nan 8.190 nan 0.000 0.431 252 G N 3.682 112.056 108.800 -0.709 0.000 2.179 252 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 252 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 252 G C 0.426 175.198 174.900 -0.214 0.000 0.977 252 G CA 0.722 45.521 45.100 -0.502 0.000 0.641 252 G HN 0.628 nan 8.290 nan 0.000 0.533 253 Q N -0.580 119.128 119.800 -0.152 0.000 2.217 253 Q HA 0.417 4.758 4.340 0.001 0.000 0.217 253 Q C 1.557 177.517 176.000 -0.066 0.000 0.844 253 Q CA 0.162 55.924 55.803 -0.069 0.000 0.957 253 Q CB 1.094 29.818 28.738 -0.023 0.000 1.127 253 Q HN 1.450 nan 8.270 nan 0.000 0.503 254 G N 3.057 111.799 108.800 -0.096 0.000 2.366 254 G HA2 -0.320 3.640 3.960 0.001 0.000 0.299 254 G HA3 -0.320 3.640 3.960 0.001 0.000 0.299 254 G C -0.091 174.755 174.900 -0.091 0.000 1.020 254 G CA 1.073 46.114 45.100 -0.100 0.000 1.026 254 G HN 0.437 nan 8.290 nan 0.000 0.512 255 R N -2.979 117.481 120.500 -0.066 0.000 2.741 255 R HA 0.772 5.112 4.340 0.001 0.000 0.274 255 R C -1.511 174.776 176.300 -0.021 0.000 1.029 255 R CA -1.147 54.923 56.100 -0.049 0.000 0.880 255 R CB 1.211 31.496 30.300 -0.025 0.000 1.264 255 R HN 0.438 nan 8.270 nan 0.000 0.465 256 V N 1.552 121.459 119.914 -0.011 0.000 2.638 256 V HA 0.486 4.606 4.120 0.001 0.000 0.306 256 V C -0.704 175.394 176.094 0.007 0.000 1.052 256 V CA -0.769 61.542 62.300 0.020 0.000 0.885 256 V CB 1.898 33.741 31.823 0.033 0.000 0.999 256 V HN 0.530 nan 8.190 nan 0.000 0.424 257 L N 4.407 125.647 121.223 0.028 0.000 2.325 257 L HA 0.744 5.084 4.340 0.001 0.000 0.278 257 L C -0.833 175.895 176.870 -0.237 0.000 1.023 257 L CA -0.825 53.946 54.840 -0.115 0.000 0.811 257 L CB 2.167 44.198 42.059 -0.045 0.000 1.249 257 L HN 0.386 nan 8.230 nan 0.000 0.431 258 V N 2.381 122.004 119.914 -0.484 0.000 2.555 258 V HA 0.509 4.630 4.120 0.001 0.000 0.302 258 V C -0.652 174.989 176.094 -0.755 0.000 1.038 258 V CA -0.594 61.392 62.300 -0.524 0.000 0.887 258 V CB 1.669 33.258 31.823 -0.391 0.000 0.991 258 V HN 0.401 nan 8.190 nan 0.000 0.434 259 F N 2.377 122.081 119.950 -0.411 0.000 2.561 259 F HA 0.584 5.111 4.527 0.001 0.000 0.321 259 F C 0.503 176.087 175.800 -0.360 0.000 1.065 259 F CA -0.889 56.882 58.000 -0.381 0.000 0.934 259 F CB 1.658 40.380 39.000 -0.464 0.000 1.215 259 F HN 0.647 nan 8.300 nan 0.000 0.471 260 N N 0.728 119.396 118.700 -0.052 0.000 2.366 260 N HA 0.152 4.892 4.740 0.001 0.000 0.277 260 N C 0.546 176.075 175.510 0.031 0.000 1.275 260 N CA -0.686 52.329 53.050 -0.059 0.000 0.964 260 N CB 0.240 38.707 38.487 -0.033 0.000 1.167 260 N HN 0.694 nan 8.380 nan 0.000 0.568 261 K N -0.723 119.728 120.400 0.085 0.000 2.281 261 K HA -0.081 4.239 4.320 0.001 0.000 0.203 261 K C 1.000 177.818 176.600 0.363 0.000 1.046 261 K CA 1.086 57.507 56.287 0.224 0.000 0.938 261 K CB -0.114 32.481 32.500 0.159 0.000 0.737 261 K HN 0.403 nan 8.250 nan 0.000 0.458 262 R N 0.119 120.798 120.500 0.299 0.000 2.317 262 R HA 0.068 4.408 4.340 0.001 0.000 0.208 262 R C 0.526 177.072 176.300 0.411 0.000 0.914 262 R CA 0.463 56.778 56.100 0.359 0.000 1.060 262 R CB 0.445 30.959 30.300 0.357 0.000 1.015 262 R HN 0.575 nan 8.270 nan 0.000 0.498 263 G N 0.336 109.366 108.800 0.382 0.000 2.132 263 G HA2 -0.294 3.666 3.960 0.001 0.000 0.234 263 G HA3 -0.294 3.666 3.960 0.001 0.000 0.234 263 G C -0.352 174.576 174.900 0.046 0.000 0.989 263 G CA -0.293 44.914 45.100 0.178 0.000 0.676 263 G HN 0.296 nan 8.290 nan 0.000 0.522 264 Y N 1.252 121.632 120.300 0.133 0.000 2.323 264 Y HA 0.503 5.053 4.550 0.001 0.000 0.331 264 Y C -1.595 174.300 175.900 -0.008 0.000 1.092 264 Y CA -2.194 55.963 58.100 0.095 0.000 1.150 264 Y CB 1.707 40.191 38.460 0.040 0.000 1.200 264 Y HN -0.008 nan 8.280 nan 0.000 0.472 265 P HA 0.090 nan 4.420 nan 0.000 0.271 265 P C 0.124 177.274 177.300 -0.250 0.000 1.216 265 P CA 0.396 63.183 63.100 -0.522 0.000 0.771 265 P CB 1.012 32.373 31.700 -0.565 0.000 0.864 266 I N -0.351 120.038 120.570 -0.301 0.000 4.541 266 I HA 0.539 4.710 4.170 0.001 0.000 0.337 266 I C 0.271 176.404 176.117 0.026 0.000 1.338 266 I CA -0.360 60.857 61.300 -0.140 0.000 1.244 266 I CB 0.924 38.772 38.000 -0.253 0.000 1.417 266 I HN 0.343 nan 8.210 nan 0.000 0.501 267 G N 1.138 109.904 108.800 -0.057 0.000 2.646 267 G HA2 0.552 4.512 3.960 0.001 0.000 0.291 267 G HA3 0.552 4.512 3.960 0.001 0.000 0.291 267 G C -2.265 172.578 174.900 -0.095 0.000 1.445 267 G CA -0.430 44.694 45.100 0.041 0.000 0.814 267 G HN 0.193 nan 8.290 nan 0.000 0.495 268 Q N -0.084 119.675 119.800 -0.067 0.000 2.284 268 Q HA 0.624 4.964 4.340 0.001 0.000 0.269 268 Q C -1.643 174.321 176.000 -0.059 0.000 1.026 268 Q CA -0.717 55.044 55.803 -0.070 0.000 0.831 268 Q CB 2.274 30.981 28.738 -0.053 0.000 1.322 268 Q HN 0.522 nan 8.270 nan 0.000 0.419 269 I N 4.796 125.335 120.570 -0.052 0.000 2.410 269 I HA 0.351 4.521 4.170 0.001 0.000 0.286 269 I C -0.678 175.401 176.117 -0.064 0.000 1.009 269 I CA -0.588 60.678 61.300 -0.058 0.000 1.111 269 I CB 1.337 39.307 38.000 -0.050 0.000 1.262 269 I HN 0.451 nan 8.210 nan 0.000 0.443 270 L N 6.049 127.230 121.223 -0.071 0.000 2.343 270 L HA 0.522 4.862 4.340 0.001 0.000 0.275 270 L C -0.282 176.501 176.870 -0.145 0.000 1.056 270 L CA -0.920 53.868 54.840 -0.085 0.000 0.804 270 L CB 1.366 43.390 42.059 -0.059 0.000 1.203 270 L HN 0.371 nan 8.230 nan 0.000 0.440 271 I N 2.846 123.296 120.570 -0.199 0.000 2.353 271 I HA 0.320 4.491 4.170 0.001 0.000 0.293 271 I C -2.064 173.896 176.117 -0.261 0.000 0.992 271 I CA -2.578 58.493 61.300 -0.380 0.000 1.268 271 I CB 1.033 38.762 38.000 -0.452 0.000 1.387 271 I HN 0.219 nan 8.210 nan 0.000 0.478 272 P HA 0.142 nan 4.420 nan 0.000 0.264 272 P C 0.826 178.109 177.300 -0.028 0.000 1.183 272 P CA 0.693 63.751 63.100 -0.071 0.000 0.763 272 P CB 0.539 32.257 31.700 0.031 0.000 0.807 273 G N 3.180 111.990 108.800 0.016 0.000 2.176 273 G HA2 -0.334 3.626 3.960 0.001 0.000 0.253 273 G HA3 -0.334 3.626 3.960 0.001 0.000 0.253 273 G C 1.234 176.188 174.900 0.089 0.000 0.979 273 G CA 0.462 45.612 45.100 0.083 0.000 0.641 273 G HN 0.666 nan 8.290 nan 0.000 0.530 274 R N 0.221 120.731 120.500 0.016 0.000 2.105 274 R HA -0.054 4.286 4.340 0.001 0.000 0.239 274 R C 1.556 177.856 176.300 -0.000 0.000 1.135 274 R CA 1.767 57.864 56.100 -0.006 0.000 0.967 274 R CB -0.574 29.704 30.300 -0.037 0.000 0.861 274 R HN 0.290 nan 8.270 nan 0.000 0.442 275 D N 1.193 121.599 120.400 0.010 0.000 2.178 275 D HA -0.130 4.511 4.640 0.001 0.000 0.201 275 D C 0.978 177.282 176.300 0.007 0.000 0.980 275 D CA 1.282 55.287 54.000 0.009 0.000 0.842 275 D CB -0.029 40.779 40.800 0.014 0.000 0.948 275 D HN 0.431 nan 8.370 nan 0.000 0.472 276 E N -0.867 119.349 120.200 0.027 0.000 2.479 276 E HA 0.280 4.630 4.350 0.001 0.000 0.193 276 E C 1.261 177.786 176.600 -0.125 0.000 1.049 276 E CA 0.352 56.756 56.400 0.006 0.000 0.870 276 E CB 0.478 30.252 29.700 0.124 0.000 0.944 276 E HN 0.241 nan 8.360 nan 0.000 0.492 277 G N 0.452 109.189 108.800 -0.105 0.000 2.157 277 G HA2 -0.249 3.712 3.960 0.001 0.000 0.239 277 G HA3 -0.249 3.712 3.960 0.001 0.000 0.239 277 G C 0.151 174.923 174.900 -0.214 0.000 0.982 277 G CA -0.087 44.915 45.100 -0.164 0.000 0.650 277 G HN 0.331 nan 8.290 nan 0.000 0.527 281 R N 2.254 122.645 120.500 -0.181 0.000 4.792 281 R HA 0.167 4.508 4.340 0.001 0.000 0.205 281 R C 0.255 176.545 176.300 -0.015 0.000 1.875 281 R CA -0.093 55.875 56.100 -0.221 0.000 1.588 281 R CB -0.050 30.206 30.300 -0.073 0.000 1.401 281 R HN 0.175 nan 8.270 nan 0.000 0.834 282 S N -0.166 115.514 115.700 -0.034 0.000 2.430 282 S HA 0.042 4.512 4.470 0.001 0.000 0.282 282 S C 1.286 175.955 174.600 0.115 0.000 1.186 282 S CA -0.600 57.618 58.200 0.030 0.000 1.060 282 S CB 1.263 64.449 63.200 -0.024 0.000 0.966 282 S HN 0.467 nan 8.310 nan 0.000 0.501 283 T N -1.051 113.592 114.554 0.148 0.000 2.971 283 T HA 0.270 4.621 4.350 0.001 0.000 0.252 283 T C 0.099 174.871 174.700 0.120 0.000 1.022 283 T CA 0.055 62.254 62.100 0.166 0.000 0.980 283 T CB -0.303 68.667 68.868 0.170 0.000 1.044 283 T HN 0.771 nan 8.240 nan 0.000 0.501 284 H N 1.455 120.551 119.070 0.043 0.000 3.086 284 H HA 0.511 5.068 4.556 0.001 0.000 0.353 284 H C -3.197 172.138 175.328 0.012 0.000 1.134 284 H CA -1.285 54.782 56.048 0.031 0.000 1.248 284 H CB 2.948 32.722 29.762 0.020 0.000 1.878 284 H HN 0.016 nan 8.280 nan 0.000 0.527 285 P HA 0.331 nan 4.420 nan 0.000 0.304 285 P C -1.552 175.813 177.300 0.109 0.000 1.381 285 P CA -0.892 62.233 63.100 0.041 0.000 0.995 285 P CB 2.907 34.597 31.700 -0.015 0.000 1.194 286 Q N 1.402 121.177 119.800 -0.041 0.000 2.403 286 Q HA 0.491 4.831 4.340 0.001 0.000 0.267 286 Q C -1.945 174.034 176.000 -0.035 0.000 0.991 286 Q CA -0.332 55.528 55.803 0.094 0.000 0.906 286 Q CB 1.120 30.026 28.738 0.280 0.000 1.422 286 Q HN 0.253 nan 8.270 nan 0.000 0.400 287 F N 2.664 122.643 119.950 0.048 0.000 2.384 287 F HA 0.485 5.013 4.527 0.001 0.000 0.338 287 F C 0.620 176.151 175.800 -0.449 0.000 1.103 287 F CA -0.538 57.370 58.000 -0.154 0.000 1.157 287 F CB 0.832 39.729 39.000 -0.172 0.000 1.167 287 F HN 0.426 nan 8.300 nan 0.000 0.529 288 I N 5.213 125.535 120.570 -0.414 0.000 2.517 288 I HA 0.102 4.272 4.170 0.001 0.000 0.285 288 I C -2.050 173.715 176.117 -0.587 0.000 1.106 288 I CA -1.713 59.035 61.300 -0.921 0.000 1.402 288 I CB 0.435 38.156 38.000 -0.465 0.000 1.399 288 I HN 0.266 nan 8.210 nan 0.000 0.535 289 P HA -0.088 nan 4.420 nan 0.000 0.263 289 P C 0.819 177.885 177.300 -0.391 0.000 1.168 289 P CA 0.874 63.646 63.100 -0.546 0.000 0.759 289 P CB 0.419 31.733 31.700 -0.643 0.000 0.782 290 G N 0.982 109.566 108.800 -0.360 0.000 2.189 290 G HA2 -0.245 3.716 3.960 0.001 0.000 0.267 290 G HA3 -0.245 3.716 3.960 0.001 0.000 0.267 290 G C 0.403 175.195 174.900 -0.180 0.000 0.975 290 G CA 0.628 45.582 45.100 -0.244 0.000 0.644 290 G HN 0.838 nan 8.290 nan 0.000 0.537 291 T N -1.150 113.293 114.554 -0.185 0.000 2.864 291 T HA 0.566 4.916 4.350 0.001 0.000 0.289 291 T C 1.019 175.660 174.700 -0.099 0.000 1.082 291 T CA 0.230 62.256 62.100 -0.124 0.000 1.009 291 T CB 0.898 69.703 68.868 -0.104 0.000 1.234 291 T HN 0.519 nan 8.240 nan 0.000 0.526 292 N N 0.799 119.472 118.700 -0.044 0.000 2.235 292 N HA 0.125 4.865 4.740 0.001 0.000 0.209 292 N C 0.239 175.865 175.510 0.193 0.000 1.122 292 N CA -0.481 52.591 53.050 0.038 0.000 0.845 292 N CB 0.395 38.870 38.487 -0.021 0.000 1.004 292 N HN 0.438 nan 8.380 nan 0.000 0.499 293 Q N 1.548 121.393 119.800 0.076 0.000 2.307 293 Q HA 0.194 4.535 4.340 0.001 0.000 0.259 293 Q C -1.162 174.729 176.000 -0.182 0.000 0.998 293 Q CA -0.699 55.059 55.803 -0.074 0.000 0.923 293 Q CB 0.780 29.431 28.738 -0.144 0.000 1.196 293 Q HN 0.334 nan 8.270 nan 0.000 0.416 294 L N 5.314 126.306 121.223 -0.385 0.000 2.307 294 L HA 0.452 4.792 4.340 0.001 0.000 0.282 294 L C -1.084 175.514 176.870 -0.454 0.000 1.051 294 L CA -0.362 54.069 54.840 -0.681 0.000 0.804 294 L CB 1.169 42.710 42.059 -0.864 0.000 1.197 294 L HN 0.615 nan 8.230 nan 0.000 0.431 295 I N 6.062 126.405 120.570 -0.379 0.000 2.441 295 I HA 0.432 4.602 4.170 0.001 0.000 0.295 295 I C -0.281 175.754 176.117 -0.137 0.000 0.994 295 I CA -0.400 60.728 61.300 -0.285 0.000 1.144 295 I CB 1.542 39.392 38.000 -0.250 0.000 1.314 295 I HN 0.522 nan 8.210 nan 0.000 0.445 296 I N 5.347 125.893 120.570 -0.039 0.000 2.533 296 I HA 0.354 4.524 4.170 0.001 0.000 0.290 296 I C -0.230 175.966 176.117 0.132 0.000 1.056 296 I CA -0.633 60.692 61.300 0.042 0.000 1.057 296 I CB 2.176 40.196 38.000 0.034 0.000 1.240 296 I HN 0.619 nan 8.210 nan 0.000 0.423 297 C N 2.818 122.190 119.300 0.119 0.000 2.358 297 C HA 0.923 5.383 4.460 0.001 0.000 0.342 297 C C 0.170 175.245 174.990 0.141 0.000 1.234 297 C CA -0.494 58.599 59.018 0.126 0.000 1.969 297 C CB 0.946 28.722 27.740 0.059 0.000 2.346 297 C HN 0.840 nan 8.230 nan 0.000 0.525 298 S N 1.277 117.077 115.700 0.168 0.000 2.625 298 S HA 0.818 5.289 4.470 0.001 0.000 0.271 298 S C -1.376 173.300 174.600 0.127 0.000 1.161 298 S CA -0.528 57.756 58.200 0.139 0.000 0.820 298 S CB 1.634 64.911 63.200 0.128 0.000 1.137 298 S HN 1.240 nan 8.310 nan 0.000 0.470 299 N N 0.129 118.885 118.700 0.093 0.000 2.525 299 N HA 0.504 5.245 4.740 0.001 0.000 0.270 299 N C -1.566 173.995 175.510 0.085 0.000 1.321 299 N CA -0.655 52.443 53.050 0.081 0.000 0.797 299 N CB 1.517 40.036 38.487 0.053 0.000 1.529 299 N HN 0.361 nan 8.380 nan 0.000 0.491 300 D N 0.191 120.648 120.400 0.095 0.000 2.643 300 D HA 0.366 5.006 4.640 0.001 0.000 0.244 300 D C 0.778 177.141 176.300 0.105 0.000 1.257 300 D CA -0.363 53.706 54.000 0.114 0.000 0.831 300 D CB -0.222 40.671 40.800 0.154 0.000 1.043 300 D HN 0.628 nan 8.370 nan 0.000 0.488 301 I N 0.285 120.915 120.570 0.100 0.000 2.145 301 I HA -0.258 3.913 4.170 0.001 0.000 0.244 301 I C 1.244 177.422 176.117 0.101 0.000 1.075 301 I CA 1.130 62.500 61.300 0.115 0.000 1.332 301 I CB -0.136 37.961 38.000 0.162 0.000 1.033 301 I HN 0.206 nan 8.210 nan 0.000 0.410 305 G N -0.130 108.731 108.800 0.101 0.000 2.504 305 G HA2 0.642 4.602 3.960 0.001 0.000 0.257 305 G HA3 0.642 4.602 3.960 0.001 0.000 0.257 305 G C 0.643 175.579 174.900 0.061 0.000 1.451 305 G CA 0.183 45.333 45.100 0.083 0.000 1.059 305 G HN 0.705 nan 8.290 nan 0.000 0.550 306 G N -1.616 107.211 108.800 0.044 0.000 2.971 306 G HA2 0.548 4.508 3.960 0.001 0.000 0.235 306 G HA3 0.548 4.508 3.960 0.001 0.000 0.235 306 G C -0.431 174.484 174.900 0.026 0.000 1.351 306 G CA -0.104 45.011 45.100 0.025 0.000 1.039 306 G HN 0.732 nan 8.290 nan 0.000 0.563 310 Y N 0.693 121.042 120.300 0.082 0.000 2.596 310 Y HA 0.808 5.358 4.550 0.001 0.000 0.326 310 Y C 0.593 176.471 175.900 -0.036 0.000 1.167 310 Y CA -0.541 57.594 58.100 0.058 0.000 1.246 310 Y CB 2.157 40.625 38.460 0.013 0.000 1.347 310 Y HN 0.467 nan 8.280 nan 0.000 0.515 311 T N 0.681 115.299 114.554 0.106 0.000 2.853 311 T HA 0.717 5.067 4.350 0.001 0.000 0.311 311 T C -1.737 172.918 174.700 -0.075 0.000 1.307 311 T CA -0.448 61.588 62.100 -0.106 0.000 1.019 311 T CB 0.818 69.499 68.868 -0.312 0.000 1.264 311 T HN 0.906 nan 8.240 nan 0.000 0.497 312 V N 0.890 120.714 119.914 -0.150 0.000 3.279 312 V HA 0.724 4.844 4.120 0.001 0.000 0.296 312 V C -1.643 174.345 176.094 -0.177 0.000 1.470 312 V CA -1.279 60.939 62.300 -0.137 0.000 1.065 312 V CB 2.036 33.780 31.823 -0.132 0.000 1.124 312 V HN 0.817 nan 8.190 nan 0.000 0.461 313 N N 1.267 119.859 118.700 -0.179 0.000 2.419 313 N HA 0.658 5.398 4.740 0.001 0.000 0.277 313 N C 0.233 175.622 175.510 -0.202 0.000 1.006 313 N CA 0.486 53.434 53.050 -0.170 0.000 0.923 313 N CB 1.969 40.341 38.487 -0.192 0.000 1.140 313 N HN 1.219 nan 8.380 nan 0.000 0.488 314 G N 0.434 109.212 108.800 -0.035 0.000 2.535 314 G HA2 0.247 4.207 3.960 0.001 0.000 0.282 314 G HA3 0.247 4.207 3.960 0.001 0.000 0.282 314 G C 0.623 175.467 174.900 -0.092 0.000 1.350 314 G CA -0.349 44.789 45.100 0.064 0.000 1.039 314 G HN 0.459 nan 8.290 nan 0.000 0.509 315 F N 0.582 120.578 119.950 0.076 0.000 2.234 315 F HA 0.292 4.819 4.527 0.001 0.000 0.299 315 F C 1.680 177.417 175.800 -0.107 0.000 1.087 315 F CA 1.571 59.440 58.000 -0.218 0.000 1.340 315 F CB 0.039 38.816 39.000 -0.373 0.000 1.031 315 F HN 0.511 nan 8.300 nan 0.000 0.500 316 A N -0.950 121.973 122.820 0.172 0.000 2.568 316 A HA 0.512 4.832 4.320 0.001 0.000 0.291 316 A C -0.670 176.797 177.584 -0.195 0.000 1.159 316 A CA -1.008 51.055 52.037 0.044 0.000 0.679 316 A CB 0.788 19.859 19.000 0.119 0.000 1.285 316 A HN -0.059 nan 8.150 nan 0.000 0.428 317 K N 0.384 120.662 120.400 -0.203 0.000 2.319 317 K HA 0.375 4.696 4.320 0.001 0.000 0.265 317 K C 0.833 177.075 176.600 -0.597 0.000 1.000 317 K CA 0.505 56.589 56.287 -0.338 0.000 0.943 317 K CB 0.490 32.879 32.500 -0.185 0.000 0.950 317 K HN 0.873 nan 8.250 nan 0.000 0.485 318 G N 0.888 109.230 108.800 -0.762 0.000 2.690 318 G HA2 -0.094 3.866 3.960 0.001 0.000 0.239 318 G HA3 -0.094 3.866 3.960 0.001 0.000 0.239 318 G C -0.554 174.220 174.900 -0.210 0.000 1.233 318 G CA -0.078 44.609 45.100 -0.688 0.000 0.847 318 G HN 0.696 nan 8.290 nan 0.000 0.588 319 H N 0.052 119.061 119.070 -0.101 0.000 2.525 319 H HA 0.267 4.823 4.556 0.001 0.000 0.339 319 H C 0.318 175.737 175.328 0.152 0.000 1.109 319 H CA -0.386 55.684 56.048 0.036 0.000 1.352 319 H CB 0.959 30.785 29.762 0.107 0.000 1.461 319 H HN 0.220 nan 8.280 nan 0.000 0.533 320 Q N 3.905 123.400 119.800 -0.509 0.000 2.641 320 Q HA 0.109 4.450 4.340 0.001 0.000 0.225 320 Q C 0.168 175.963 176.000 -0.343 0.000 1.309 320 Q CA -0.133 55.530 55.803 -0.233 0.000 0.935 320 Q CB -0.185 28.474 28.738 -0.131 0.000 1.557 320 Q HN 0.778 nan 8.270 nan 0.000 0.563 321 S N 0.172 115.895 115.700 0.038 0.000 2.625 321 S HA 0.185 4.655 4.470 0.001 0.000 0.258 321 S C 1.001 175.643 174.600 0.070 0.000 1.256 321 S CA -0.581 57.669 58.200 0.082 0.000 0.983 321 S CB 0.262 63.568 63.200 0.177 0.000 1.032 321 S HN 0.492 nan 8.310 nan 0.000 0.572 322 F N 2.014 121.916 119.950 -0.080 0.000 2.171 322 F HA -0.061 4.466 4.527 0.001 0.000 0.300 322 F C 2.441 178.054 175.800 -0.311 0.000 1.090 322 F CA 1.689 59.580 58.000 -0.182 0.000 1.293 322 F CB -1.015 37.846 39.000 -0.232 0.000 1.013 322 F HN 0.550 nan 8.300 nan 0.000 0.486 323 Q N -0.659 118.860 119.800 -0.469 0.000 2.181 323 Q HA -0.167 4.174 4.340 0.001 0.000 0.205 323 Q C 1.320 177.008 176.000 -0.521 0.000 0.980 323 Q CA 1.605 57.049 55.803 -0.598 0.000 0.862 323 Q CB -0.697 27.617 28.738 -0.706 0.000 0.905 323 Q HN 0.437 nan 8.270 nan 0.000 0.429 324 F N 0.907 120.809 119.950 -0.080 0.000 2.663 324 F HA 0.286 4.814 4.527 0.001 0.000 0.299 324 F C 0.619 176.351 175.800 -0.113 0.000 1.143 324 F CA -0.358 57.597 58.000 -0.075 0.000 1.387 324 F CB -1.077 37.894 39.000 -0.049 0.000 1.019 324 F HN 0.051 nan 8.300 nan 0.000 0.523 325 Q N 0.000 119.713 119.800 -0.145 0.000 2.315 325 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 325 Q CA 0.000 55.703 55.803 -0.167 0.000 1.022 325 Q CB 0.000 28.693 28.738 -0.076 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481