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 3ed3_1_B DATA FIRST_RESID 22 DATA SEQUENCE HNFYDSDPHI SELTPKSFDK AIHNTNYTSL VEFYAPWCGH CKKLSSTFRK DATA SEQUENCE AAKRLDGVVQ VAAVNcDLNK NKALcAKYDV NGFPTLMVFR PPKIXXXXXX DATA SEQUENCE XXXXXXXSAH ANEVYSGART LAPIVDFSLS RIRSYVKKFV RIDTLGSLLR DATA SEQUENCE KSPKLSVVLF SKQDKISPVY KSIALDWLGK FDFYSISNKK LKQLTDMNPT DATA SEQUENCE YEKTPEIFKY LQKVIPEQRQ SDKSKLVVFD ADKDKFWEYE GNSINKNDIS DATA SEQUENCE KFLRDTFSIT PNEGPFSRRS EYIAYLKTG 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 22 H HA 0.000 nan 4.556 nan 0.000 0.296 22 H C 0.000 175.374 175.328 0.077 0.000 0.993 22 H CA 0.000 56.083 56.048 0.058 0.000 1.023 22 H CB 0.000 29.774 29.762 0.020 0.000 1.292 23 N N 0.697 119.432 118.700 0.059 0.000 2.353 23 N HA 0.127 4.867 4.740 0.000 0.000 0.248 23 N C 0.690 176.311 175.510 0.185 0.000 1.240 23 N CA 0.253 53.367 53.050 0.106 0.000 0.862 23 N CB 0.201 38.742 38.487 0.090 0.000 1.086 23 N HN 0.558 nan 8.380 nan 0.000 0.453 24 F N 0.190 120.058 119.950 -0.137 0.000 2.335 24 F HA -0.062 4.465 4.527 0.000 0.000 0.296 24 F C 0.473 175.889 175.800 -0.641 0.000 1.091 24 F CA 0.501 58.130 58.000 -0.618 0.000 1.399 24 F CB 0.253 38.379 39.000 -1.457 0.000 1.067 24 F HN 0.515 nan 8.300 nan 0.000 0.520 25 Y N -1.093 119.314 120.300 0.178 0.000 2.716 25 Y HA 0.144 4.694 4.550 0.000 0.000 0.260 25 Y C 0.955 176.871 175.900 0.027 0.000 1.141 25 Y CA -0.875 57.272 58.100 0.079 0.000 1.168 25 Y CB -0.528 37.984 38.460 0.086 0.000 1.189 25 Y HN -0.056 nan 8.280 nan 0.000 0.549 26 D N 0.482 120.953 120.400 0.118 0.000 2.123 26 D HA -0.180 4.461 4.640 0.000 0.000 0.196 26 D C 2.124 178.429 176.300 0.008 0.000 0.992 26 D CA 2.178 56.204 54.000 0.043 0.000 0.833 26 D CB -0.053 40.756 40.800 0.016 0.000 0.954 26 D HN 0.434 nan 8.370 nan 0.000 0.455 27 S N -0.165 115.544 115.700 0.015 0.000 2.496 27 S HA -0.086 4.384 4.470 0.000 0.000 0.224 27 S C 0.755 175.338 174.600 -0.029 0.000 0.996 27 S CA -0.145 58.046 58.200 -0.015 0.000 0.927 27 S CB 0.159 63.351 63.200 -0.014 0.000 0.774 27 S HN 0.003 nan 8.310 nan 0.000 0.524 28 D N 3.840 124.248 120.400 0.014 0.000 2.434 28 D HA 0.093 4.733 4.640 0.000 0.000 0.252 28 D C -1.414 174.810 176.300 -0.126 0.000 1.185 28 D CA -1.367 52.620 54.000 -0.021 0.000 0.886 28 D CB 1.526 42.373 40.800 0.079 0.000 1.148 28 D HN 0.166 nan 8.370 nan 0.000 0.483 29 P HA -0.070 nan 4.420 nan 0.000 0.237 29 P C 0.428 177.430 177.300 -0.496 0.000 1.178 29 P CA 0.729 63.592 63.100 -0.395 0.000 0.766 29 P CB 0.330 31.744 31.700 -0.478 0.000 0.876 30 H N -1.051 117.947 119.070 -0.119 0.000 2.755 30 H HA 0.391 4.947 4.556 0.000 0.000 0.273 30 H C 0.769 175.973 175.328 -0.207 0.000 1.055 30 H CA -0.157 55.794 56.048 -0.161 0.000 1.191 30 H CB 0.908 30.567 29.762 -0.172 0.000 1.536 30 H HN 0.204 nan 8.280 nan 0.000 0.529 31 I N 0.808 121.308 120.570 -0.117 0.000 2.545 31 I HA 0.210 4.381 4.170 0.000 0.000 0.292 31 I C -0.216 175.839 176.117 -0.103 0.000 1.040 31 I CA -0.513 60.697 61.300 -0.149 0.000 1.068 31 I CB 2.362 40.231 38.000 -0.219 0.000 1.251 31 I HN -0.184 nan 8.210 nan 0.000 0.424 32 S N 4.645 120.276 115.700 -0.115 0.000 2.433 32 S HA 0.300 4.771 4.470 0.000 0.000 0.310 32 S C -0.397 174.166 174.600 -0.061 0.000 1.097 32 S CA -0.702 57.422 58.200 -0.126 0.000 1.103 32 S CB 0.994 64.075 63.200 -0.200 0.000 0.992 32 S HN 0.391 nan 8.310 nan 0.000 0.469 33 E N 3.157 123.346 120.200 -0.019 0.000 2.223 33 E HA 0.266 4.617 4.350 0.000 0.000 0.282 33 E C -0.415 176.175 176.600 -0.018 0.000 1.046 33 E CA -0.032 56.395 56.400 0.044 0.000 0.857 33 E CB 0.745 30.489 29.700 0.073 0.000 1.055 33 E HN 0.506 nan 8.360 nan 0.000 0.409 34 L N 1.886 123.112 121.223 0.005 0.000 2.358 34 L HA 0.536 4.877 4.340 0.000 0.000 0.268 34 L C 0.822 177.735 176.870 0.073 0.000 1.032 34 L CA -0.613 54.244 54.840 0.029 0.000 0.805 34 L CB 1.664 43.761 42.059 0.062 0.000 1.253 34 L HN 0.556 nan 8.230 nan 0.000 0.452 35 T N -3.442 111.176 114.554 0.107 0.000 2.787 35 T HA 0.397 4.747 4.350 0.000 0.000 0.297 35 T C -2.523 172.266 174.700 0.148 0.000 1.221 35 T CA -1.552 60.606 62.100 0.096 0.000 1.006 35 T CB 1.761 70.665 68.868 0.060 0.000 1.328 35 T HN 0.196 nan 8.240 nan 0.000 0.509 36 P HA 0.030 nan 4.420 nan 0.000 0.221 36 P C 1.171 178.559 177.300 0.146 0.000 1.145 36 P CA 0.974 64.151 63.100 0.128 0.000 0.795 36 P CB 0.052 31.798 31.700 0.078 0.000 0.775 37 K N -0.574 119.901 120.400 0.125 0.000 2.148 37 K HA -0.039 4.281 4.320 0.000 0.000 0.204 37 K C 1.848 178.546 176.600 0.163 0.000 1.050 37 K CA 1.855 58.218 56.287 0.126 0.000 0.942 37 K CB -0.191 32.378 32.500 0.115 0.000 0.724 37 K HN 0.263 nan 8.250 nan 0.000 0.446 38 S N -0.899 114.908 115.700 0.178 0.000 2.559 38 S HA 0.065 4.535 4.470 0.000 0.000 0.226 38 S C 1.537 176.226 174.600 0.148 0.000 1.030 38 S CA -0.563 57.758 58.200 0.202 0.000 0.956 38 S CB -0.257 63.029 63.200 0.143 0.000 0.900 38 S HN 0.168 nan 8.310 nan 0.000 0.510 39 F N 3.651 123.619 119.950 0.030 0.000 2.043 39 F HA -0.163 4.364 4.527 0.000 0.000 0.297 39 F C 1.873 177.659 175.800 -0.023 0.000 1.121 39 F CA 2.327 60.310 58.000 -0.028 0.000 1.199 39 F CB -0.331 38.680 39.000 0.019 0.000 0.968 39 F HN 0.121 nan 8.300 nan 0.000 0.478 40 D N 0.107 120.702 120.400 0.325 0.000 2.117 40 D HA -0.160 4.481 4.640 0.000 0.000 0.197 40 D C 2.203 178.555 176.300 0.087 0.000 0.987 40 D CA 1.376 55.558 54.000 0.303 0.000 0.829 40 D CB -0.354 40.636 40.800 0.317 0.000 0.961 40 D HN 0.339 nan 8.370 nan 0.000 0.460 41 K N 0.562 121.003 120.400 0.069 0.000 2.057 41 K HA -0.065 4.255 4.320 0.000 0.000 0.207 41 K C 2.114 178.725 176.600 0.018 0.000 1.049 41 K CA 1.232 57.537 56.287 0.030 0.000 0.931 41 K CB -0.058 32.446 32.500 0.006 0.000 0.714 41 K HN 0.036 nan 8.250 nan 0.000 0.440 42 A N 1.286 124.090 122.820 -0.026 0.000 1.854 42 A HA -0.105 4.215 4.320 0.000 0.000 0.214 42 A C 2.051 179.403 177.584 -0.387 0.000 1.192 42 A CA 1.147 53.086 52.037 -0.163 0.000 0.611 42 A CB -0.263 18.582 19.000 -0.258 0.000 0.832 42 A HN 0.067 nan 8.150 nan 0.000 0.442 43 I N -0.919 119.243 120.570 -0.679 0.000 2.339 43 I HA -0.059 4.111 4.170 0.000 0.000 0.245 43 I C 2.126 177.613 176.117 -1.050 0.000 1.096 43 I CA 1.235 61.929 61.300 -1.009 0.000 1.408 43 I CB -1.685 35.263 38.000 -1.754 0.000 1.092 43 I HN 0.397 nan 8.210 nan 0.000 0.423 44 H N -0.148 118.633 119.070 -0.481 0.000 2.520 44 H HA 0.084 4.640 4.556 0.000 0.000 0.279 44 H C 0.765 176.062 175.328 -0.050 0.000 0.990 44 H CA 0.321 56.189 56.048 -0.299 0.000 1.288 44 H CB -0.090 29.672 29.762 0.001 0.000 1.446 44 H HN 0.210 nan 8.280 nan 0.000 0.538 45 N N 1.431 120.159 118.700 0.045 0.000 3.331 45 N HA 0.027 4.767 4.740 0.000 0.000 0.303 45 N C -0.906 174.641 175.510 0.062 0.000 1.326 45 N CA 0.064 53.157 53.050 0.072 0.000 1.207 45 N CB 0.135 38.640 38.487 0.030 0.000 1.477 45 N HN 0.154 nan 8.380 nan 0.000 0.541 46 T N -0.812 113.829 114.554 0.143 0.000 2.831 46 T HA 0.227 4.577 4.350 0.000 0.000 0.333 46 T C -0.614 174.269 174.700 0.304 0.000 1.684 46 T CA -0.716 61.489 62.100 0.174 0.000 1.049 46 T CB 0.462 69.393 68.868 0.105 0.000 1.518 46 T HN 0.188 nan 8.240 nan 0.000 0.491 47 N N 0.961 119.817 118.700 0.259 0.000 2.270 47 N HA 0.153 4.893 4.740 0.000 0.000 0.198 47 N C -0.633 174.983 175.510 0.176 0.000 1.117 47 N CA 0.094 53.257 53.050 0.187 0.000 0.845 47 N CB 0.170 38.699 38.487 0.071 0.000 0.980 47 N HN 0.482 nan 8.380 nan 0.000 0.486 48 Y N 0.856 121.229 120.300 0.122 0.000 2.300 48 Y HA 0.157 4.707 4.550 0.000 0.000 0.328 48 Y C 1.159 177.153 175.900 0.156 0.000 1.270 48 Y CA 0.096 58.245 58.100 0.081 0.000 1.352 48 Y CB 0.876 39.343 38.460 0.012 0.000 1.286 48 Y HN -0.265 nan 8.280 nan 0.000 0.536 49 T N 1.980 116.670 114.554 0.227 0.000 2.875 49 T HA 0.467 4.817 4.350 0.000 0.000 0.284 49 T C -0.627 174.180 174.700 0.180 0.000 0.995 49 T CA -0.635 61.586 62.100 0.202 0.000 1.060 49 T CB 0.597 69.514 68.868 0.082 0.000 0.967 49 T HN 0.509 nan 8.240 nan 0.000 0.476 50 S N 1.926 117.732 115.700 0.178 0.000 2.513 50 S HA 0.625 5.095 4.470 0.000 0.000 0.299 50 S C -1.147 173.557 174.600 0.174 0.000 1.087 50 S CA -0.734 57.519 58.200 0.089 0.000 1.012 50 S CB 1.444 64.591 63.200 -0.089 0.000 1.044 50 S HN 0.578 nan 8.310 nan 0.000 0.485 51 L N 3.869 125.162 121.223 0.116 0.000 2.287 51 L HA 0.748 5.088 4.340 0.000 0.000 0.287 51 L C -1.330 175.663 176.870 0.205 0.000 1.022 51 L CA -0.242 54.707 54.840 0.181 0.000 0.814 51 L CB 0.936 43.061 42.059 0.110 0.000 1.217 51 L HN 0.434 nan 8.230 nan 0.000 0.420 52 V N 4.632 124.717 119.914 0.286 0.000 2.604 52 V HA 0.491 4.611 4.120 0.000 0.000 0.305 52 V C -0.436 175.763 176.094 0.175 0.000 1.043 52 V CA -0.698 61.711 62.300 0.182 0.000 0.888 52 V CB 1.747 33.627 31.823 0.094 0.000 0.995 52 V HN 0.810 nan 8.190 nan 0.000 0.429 53 E N 3.616 123.811 120.200 -0.009 0.000 2.113 53 E HA 0.494 4.844 4.350 0.000 0.000 0.273 53 E C -1.713 174.875 176.600 -0.021 0.000 0.924 53 E CA -0.540 55.797 56.400 -0.104 0.000 0.764 53 E CB 0.967 30.219 29.700 -0.746 0.000 1.104 53 E HN 0.498 nan 8.360 nan 0.000 0.406 54 F N 5.320 125.372 119.950 0.170 0.000 2.410 54 F HA 0.349 4.877 4.527 0.000 0.000 0.349 54 F C -0.124 175.779 175.800 0.172 0.000 1.117 54 F CA -0.307 57.799 58.000 0.177 0.000 1.104 54 F CB 0.556 39.684 39.000 0.214 0.000 1.122 54 F HN 0.437 nan 8.300 nan 0.000 0.483 55 Y N 0.710 120.923 120.300 -0.145 0.000 2.829 55 Y HA 0.913 5.463 4.550 0.000 0.000 0.322 55 Y C -1.670 173.571 175.900 -1.099 0.000 1.357 55 Y CA -2.017 55.764 58.100 -0.532 0.000 1.081 55 Y CB 1.335 39.562 38.460 -0.388 0.000 1.339 55 Y HN 0.595 nan 8.280 nan 0.000 0.469 56 A N 1.503 123.562 122.820 -1.268 0.000 2.381 56 A HA 0.571 4.891 4.320 0.000 0.000 0.299 56 A C -2.508 174.553 177.584 -0.872 0.000 1.049 56 A CA -1.898 49.378 52.037 -1.269 0.000 0.715 56 A CB 1.300 19.390 19.000 -1.516 0.000 1.222 56 A HN 0.581 nan 8.150 nan 0.000 0.428 57 P HA -0.145 nan 4.420 nan 0.000 0.219 57 P C 1.123 178.375 177.300 -0.081 0.000 1.146 57 P CA 1.372 64.134 63.100 -0.563 0.000 0.808 57 P CB -0.052 31.483 31.700 -0.276 0.000 0.779 58 W N 0.100 121.380 121.300 -0.033 0.000 3.003 58 W HA 0.171 4.831 4.660 0.000 0.000 0.257 58 W C 0.439 177.004 176.519 0.078 0.000 1.308 58 W CA -0.416 56.957 57.345 0.045 0.000 1.529 58 W CB -1.531 27.939 29.460 0.016 0.000 1.115 58 W HN -0.112 nan 8.180 nan 0.000 0.659 59 C N 4.293 123.133 119.300 -0.768 0.000 2.657 59 C HA 0.468 4.928 4.460 0.000 0.000 0.404 59 C C 2.248 177.182 174.990 -0.093 0.000 1.369 59 C CA 0.663 59.315 59.018 -0.611 0.000 1.665 59 C CB -0.118 27.217 27.740 -0.675 0.000 2.453 59 C HN 0.514 nan 8.230 nan 0.000 0.599 60 G N 3.180 111.992 108.800 0.020 0.000 2.553 60 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 60 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 60 G C 1.342 176.360 174.900 0.196 0.000 1.195 60 G CA 1.361 46.532 45.100 0.118 0.000 0.779 60 G HN 0.982 nan 8.290 nan 0.000 0.577 61 H N -0.672 118.428 119.070 0.050 0.000 2.457 61 H HA -0.111 4.445 4.556 0.000 0.000 0.297 61 H C 2.727 178.097 175.328 0.070 0.000 1.092 61 H CA 0.769 56.850 56.048 0.055 0.000 1.309 61 H CB -0.054 29.738 29.762 0.050 0.000 1.382 61 H HN 0.404 nan 8.280 nan 0.000 0.535 62 C N 0.738 120.156 119.300 0.197 0.000 2.446 62 C HA -0.071 4.389 4.460 0.000 0.000 0.277 62 C C 2.502 177.649 174.990 0.263 0.000 1.275 62 C CA 0.558 59.691 59.018 0.192 0.000 1.727 62 C CB -0.465 27.339 27.740 0.108 0.000 2.010 62 C HN 0.532 nan 8.230 nan 0.000 0.486 63 K N 1.111 121.651 120.400 0.235 0.000 2.057 63 K HA -0.136 4.184 4.320 0.000 0.000 0.207 63 K C 1.974 178.599 176.600 0.041 0.000 1.049 63 K CA 1.257 57.609 56.287 0.109 0.000 0.931 63 K CB -0.172 32.389 32.500 0.102 0.000 0.714 63 K HN 0.524 nan 8.250 nan 0.000 0.440 64 K N 0.447 120.897 120.400 0.083 0.000 2.362 64 K HA -0.097 4.223 4.320 0.000 0.000 0.200 64 K C 1.766 178.398 176.600 0.053 0.000 1.046 64 K CA 0.562 56.882 56.287 0.055 0.000 0.952 64 K CB 0.072 32.605 32.500 0.056 0.000 0.753 64 K HN 0.032 nan 8.250 nan 0.000 0.466 65 L N -0.094 121.178 121.223 0.081 0.000 2.463 65 L HA 0.092 4.432 4.340 0.000 0.000 0.219 65 L C 2.068 179.020 176.870 0.136 0.000 1.088 65 L CA 0.819 55.719 54.840 0.101 0.000 0.849 65 L CB -0.160 41.962 42.059 0.104 0.000 1.012 65 L HN -0.053 nan 8.230 nan 0.000 0.468 66 S N -0.933 114.829 115.700 0.102 0.000 2.390 66 S HA -0.347 4.123 4.470 0.000 0.000 0.234 66 S C 2.294 176.989 174.600 0.158 0.000 1.063 66 S CA 2.326 60.594 58.200 0.115 0.000 1.108 66 S CB -0.639 62.437 63.200 -0.207 0.000 0.975 66 S HN 0.690 nan 8.310 nan 0.000 0.442 67 S N -0.542 115.197 115.700 0.065 0.000 2.356 67 S HA -0.115 4.356 4.470 0.000 0.000 0.223 67 S C 1.980 176.624 174.600 0.073 0.000 1.032 67 S CA 2.177 60.409 58.200 0.053 0.000 1.005 67 S CB -1.085 62.126 63.200 0.018 0.000 0.867 67 S HN 0.737 nan 8.310 nan 0.000 0.449 68 T N 1.184 115.792 114.554 0.090 0.000 2.788 68 T HA -0.028 4.323 4.350 0.000 0.000 0.268 68 T C 1.336 176.102 174.700 0.110 0.000 1.044 68 T CA 1.349 63.500 62.100 0.085 0.000 1.139 68 T CB -0.479 68.444 68.868 0.093 0.000 0.867 68 T HN 0.489 nan 8.240 nan 0.000 0.454 69 F N 2.154 122.103 119.950 -0.002 0.000 2.146 69 F HA 0.014 4.541 4.527 0.000 0.000 0.298 69 F C 2.355 178.093 175.800 -0.102 0.000 1.096 69 F CA 1.007 58.974 58.000 -0.055 0.000 1.275 69 F CB -0.165 38.802 39.000 -0.056 0.000 1.008 69 F HN -0.056 nan 8.300 nan 0.000 0.480 70 R N 0.243 120.740 120.500 -0.005 0.000 2.081 70 R HA -0.141 4.200 4.340 0.000 0.000 0.235 70 R C 2.181 178.407 176.300 -0.124 0.000 1.131 70 R CA 1.688 57.735 56.100 -0.088 0.000 0.960 70 R CB -0.332 30.003 30.300 0.058 0.000 0.856 70 R HN 0.272 nan 8.270 nan 0.000 0.436 71 K N 0.291 120.643 120.400 -0.079 0.000 2.097 71 K HA -0.027 4.294 4.320 0.000 0.000 0.205 71 K C 2.189 178.702 176.600 -0.144 0.000 1.050 71 K CA 1.168 57.404 56.287 -0.086 0.000 0.938 71 K CB -0.093 32.381 32.500 -0.043 0.000 0.718 71 K HN 0.130 nan 8.250 nan 0.000 0.442 72 A N 1.746 124.460 122.820 -0.177 0.000 1.902 72 A HA -0.136 4.184 4.320 0.000 0.000 0.217 72 A C 2.406 179.811 177.584 -0.298 0.000 1.181 72 A CA 1.869 53.779 52.037 -0.212 0.000 0.623 72 A CB -0.712 18.162 19.000 -0.211 0.000 0.818 72 A HN 0.325 nan 8.150 nan 0.000 0.443 73 A N -0.321 122.244 122.820 -0.425 0.000 1.940 73 A HA -0.197 4.123 4.320 0.000 0.000 0.219 73 A C 2.135 179.516 177.584 -0.339 0.000 1.176 73 A CA 2.109 53.904 52.037 -0.404 0.000 0.631 73 A CB -0.441 18.293 19.000 -0.443 0.000 0.814 73 A HN 0.574 nan 8.150 nan 0.000 0.446 74 K N -0.753 119.450 120.400 -0.328 0.000 2.025 74 K HA -0.081 4.239 4.320 0.000 0.000 0.207 74 K C 2.329 178.709 176.600 -0.366 0.000 1.049 74 K CA 1.072 57.069 56.287 -0.484 0.000 0.933 74 K CB -0.176 32.176 32.500 -0.247 0.000 0.714 74 K HN 0.339 nan 8.250 nan 0.000 0.438 75 R N 0.327 120.689 120.500 -0.230 0.000 2.120 75 R HA -0.047 4.293 4.340 0.000 0.000 0.234 75 R C 1.995 178.202 176.300 -0.155 0.000 1.123 75 R CA 0.993 56.996 56.100 -0.163 0.000 0.975 75 R CB -0.120 30.111 30.300 -0.115 0.000 0.866 75 R HN 0.277 nan 8.270 nan 0.000 0.446 76 L N 0.592 121.709 121.223 -0.177 0.000 2.591 76 L HA 0.025 4.366 4.340 0.000 0.000 0.228 76 L C 0.256 177.051 176.870 -0.124 0.000 1.133 76 L CA -0.311 54.449 54.840 -0.134 0.000 0.880 76 L CB -0.306 41.673 42.059 -0.133 0.000 1.033 76 L HN 0.022 nan 8.230 nan 0.000 0.450 77 D N 0.757 121.041 120.400 -0.193 0.000 2.581 77 D HA 0.140 4.780 4.640 0.000 0.000 0.238 77 D C 1.365 177.630 176.300 -0.058 0.000 1.145 77 D CA 1.533 55.435 54.000 -0.164 0.000 0.866 77 D CB 0.598 41.223 40.800 -0.291 0.000 1.151 77 D HN 0.305 nan 8.370 nan 0.000 0.500 78 G N 1.757 110.554 108.800 -0.006 0.000 2.284 78 G HA2 -0.321 3.639 3.960 0.000 0.000 0.247 78 G HA3 -0.321 3.639 3.960 0.000 0.000 0.247 78 G C 1.036 176.043 174.900 0.179 0.000 1.012 78 G CA 0.808 45.950 45.100 0.069 0.000 0.618 78 G HN 1.204 nan 8.290 nan 0.000 0.521 79 V N -2.983 116.997 119.914 0.109 0.000 3.455 79 V HA 0.708 4.828 4.120 0.000 0.000 0.250 79 V C 0.770 176.925 176.094 0.102 0.000 1.230 79 V CA 0.735 63.079 62.300 0.074 0.000 1.105 79 V CB 0.876 32.696 31.823 -0.005 0.000 0.850 79 V HN 0.706 nan 8.190 nan 0.000 0.461 80 V N 1.657 121.634 119.914 0.105 0.000 2.623 80 V HA 0.402 4.523 4.120 0.000 0.000 0.304 80 V C -0.555 175.571 176.094 0.053 0.000 1.054 80 V CA -0.538 61.823 62.300 0.101 0.000 0.882 80 V CB 1.732 33.564 31.823 0.015 0.000 1.002 80 V HN 0.598 nan 8.190 nan 0.000 0.424 81 Q N 3.277 123.114 119.800 0.061 0.000 2.314 81 Q HA 0.549 4.890 4.340 0.000 0.000 0.258 81 Q C -1.316 174.627 176.000 -0.094 0.000 0.954 81 Q CA -0.137 55.621 55.803 -0.075 0.000 0.890 81 Q CB 1.539 30.191 28.738 -0.144 0.000 1.210 81 Q HN 0.589 nan 8.270 nan 0.000 0.410 82 V N 3.206 123.033 119.914 -0.144 0.000 2.448 82 V HA 0.841 4.961 4.120 0.000 0.000 0.295 82 V C -0.413 175.596 176.094 -0.143 0.000 1.025 82 V CA -0.306 61.895 62.300 -0.165 0.000 0.859 82 V CB 0.978 32.599 31.823 -0.337 0.000 0.988 82 V HN 0.940 nan 8.190 nan 0.000 0.431 83 A N 3.705 126.492 122.820 -0.056 0.000 2.530 83 A HA 1.083 5.403 4.320 0.000 0.000 0.288 83 A C -0.683 176.930 177.584 0.049 0.000 1.172 83 A CA -0.269 51.730 52.037 -0.063 0.000 0.733 83 A CB 2.074 20.959 19.000 -0.192 0.000 1.320 83 A HN 1.608 nan 8.150 nan 0.000 0.419 84 A N -0.751 122.083 122.820 0.024 0.000 2.572 84 A HA 0.703 5.023 4.320 0.000 0.000 0.295 84 A C -1.642 175.966 177.584 0.040 0.000 1.072 84 A CA -0.427 51.654 52.037 0.073 0.000 0.691 84 A CB 1.533 20.703 19.000 0.283 0.000 1.291 84 A HN 1.509 nan 8.150 nan 0.000 0.404 85 V N 2.498 122.381 119.914 -0.052 0.000 2.409 85 V HA 0.317 4.437 4.120 0.000 0.000 0.290 85 V C -0.366 175.573 176.094 -0.259 0.000 1.017 85 V CA -0.855 61.368 62.300 -0.128 0.000 0.841 85 V CB 1.648 33.304 31.823 -0.277 0.000 1.003 85 V HN 0.850 nan 8.190 nan 0.000 0.426 86 N N 3.363 121.825 118.700 -0.397 0.000 2.448 86 N HA 0.077 4.817 4.740 0.000 0.000 0.250 86 N C 0.871 176.079 175.510 -0.503 0.000 1.136 86 N CA -0.150 52.370 53.050 -0.884 0.000 0.953 86 N CB 0.882 38.993 38.487 -0.626 0.000 1.251 86 N HN 0.733 nan 8.380 nan 0.000 0.502 87 c N 1.547 119.840 118.600 -0.512 0.000 2.485 87 c HA 0.022 4.592 4.570 0.000 0.000 0.283 87 c C 1.900 175.890 174.090 -0.166 0.000 1.478 87 c CA -0.207 55.999 56.329 -0.205 0.000 1.741 87 c CB -0.986 41.517 42.510 -0.012 0.000 1.675 87 c HN 0.687 nan 8.230 nan 0.000 0.573 88 D N 0.450 120.684 120.400 -0.278 0.000 2.333 88 D HA 0.043 4.683 4.640 0.000 0.000 0.208 88 D C 0.611 176.870 176.300 -0.068 0.000 0.984 88 D CA 0.395 54.327 54.000 -0.114 0.000 0.873 88 D CB 0.168 40.895 40.800 -0.121 0.000 0.935 88 D HN 0.424 nan 8.370 nan 0.000 0.521 89 L N 1.784 122.946 121.223 -0.101 0.000 2.331 89 L HA 0.136 4.476 4.340 0.000 0.000 0.278 89 L C 1.637 178.493 176.870 -0.024 0.000 1.106 89 L CA -0.660 54.147 54.840 -0.055 0.000 0.824 89 L CB 0.764 42.785 42.059 -0.063 0.000 1.142 89 L HN -0.149 nan 8.230 nan 0.000 0.443 90 N N 3.014 121.709 118.700 -0.009 0.000 2.061 90 N HA -0.216 4.525 4.740 0.000 0.000 0.193 90 N C 1.588 177.102 175.510 0.006 0.000 1.030 90 N CA 1.728 54.779 53.050 0.002 0.000 0.856 90 N CB -0.085 38.404 38.487 0.003 0.000 1.023 90 N HN 0.614 nan 8.380 nan 0.000 0.424 91 K N 0.045 120.449 120.400 0.005 0.000 2.280 91 K HA -0.002 4.318 4.320 0.000 0.000 0.202 91 K C 0.868 177.478 176.600 0.016 0.000 1.047 91 K CA 1.076 57.371 56.287 0.013 0.000 0.942 91 K CB -0.020 32.490 32.500 0.017 0.000 0.739 91 K HN 0.056 nan 8.250 nan 0.000 0.457 92 N N 1.224 119.930 118.700 0.009 0.000 2.392 92 N HA 0.026 4.766 4.740 0.000 0.000 0.177 92 N C 0.964 176.497 175.510 0.039 0.000 1.066 92 N CA 0.438 53.500 53.050 0.019 0.000 0.895 92 N CB 0.249 38.734 38.487 -0.004 0.000 0.988 92 N HN 0.302 nan 8.380 nan 0.000 0.457 93 K N 1.101 121.520 120.400 0.033 0.000 2.074 93 K HA -0.078 4.242 4.320 0.000 0.000 0.209 93 K C 1.891 178.514 176.600 0.039 0.000 1.048 93 K CA 1.471 57.786 56.287 0.047 0.000 0.926 93 K CB -0.087 32.436 32.500 0.039 0.000 0.713 93 K HN 0.099 nan 8.250 nan 0.000 0.444 94 A N 1.354 124.187 122.820 0.022 0.000 1.969 94 A HA -0.121 4.199 4.320 0.000 0.000 0.218 94 A C 2.084 179.668 177.584 -0.001 0.000 1.169 94 A CA 0.941 52.981 52.037 0.004 0.000 0.635 94 A CB -0.375 18.625 19.000 -0.000 0.000 0.810 94 A HN 0.221 nan 8.150 nan 0.000 0.445 95 L N -0.167 121.069 121.223 0.021 0.000 2.027 95 L HA -0.138 4.202 4.340 0.000 0.000 0.206 95 L C 2.423 179.371 176.870 0.130 0.000 1.074 95 L CA 2.169 57.028 54.840 0.031 0.000 0.745 95 L CB -1.022 41.035 42.059 -0.002 0.000 0.898 95 L HN 0.448 nan 8.230 nan 0.000 0.433 96 c N -0.281 118.412 118.600 0.155 0.000 2.425 96 c HA -0.082 4.488 4.570 0.000 0.000 0.277 96 c C 2.991 177.087 174.090 0.010 0.000 1.280 96 c CA 0.636 57.056 56.329 0.152 0.000 1.744 96 c CB -1.693 40.943 42.510 0.210 0.000 1.989 96 c HN 0.712 nan 8.230 nan 0.000 0.491 97 A N 0.459 123.280 122.820 0.003 0.000 1.930 97 A HA -0.199 4.122 4.320 0.000 0.000 0.217 97 A C 2.216 179.744 177.584 -0.093 0.000 1.175 97 A CA 1.875 53.887 52.037 -0.041 0.000 0.627 97 A CB -0.572 18.411 19.000 -0.028 0.000 0.815 97 A HN 0.685 nan 8.150 nan 0.000 0.443 98 K N -1.299 119.022 120.400 -0.131 0.000 2.063 98 K HA -0.177 4.143 4.320 0.000 0.000 0.208 98 K C 0.623 176.962 176.600 -0.435 0.000 1.048 98 K CA 1.687 57.796 56.287 -0.297 0.000 0.928 98 K CB -0.299 31.955 32.500 -0.409 0.000 0.713 98 K HN 0.564 nan 8.250 nan 0.000 0.442 99 Y N 1.103 121.356 120.300 -0.078 0.000 2.596 99 Y HA 0.071 4.621 4.550 0.000 0.000 0.316 99 Y C -0.226 175.562 175.900 -0.186 0.000 1.156 99 Y CA -0.029 58.011 58.100 -0.100 0.000 1.300 99 Y CB 0.003 38.406 38.460 -0.095 0.000 1.130 99 Y HN 0.236 nan 8.280 nan 0.000 0.518 100 D N 0.140 120.487 120.400 -0.088 0.000 2.689 100 D HA -0.177 4.463 4.640 0.000 0.000 0.237 100 D C -0.962 175.267 176.300 -0.118 0.000 1.148 100 D CA 0.330 54.278 54.000 -0.087 0.000 0.656 100 D CB -0.952 39.813 40.800 -0.058 0.000 1.050 100 D HN 0.055 nan 8.370 nan 0.000 0.426 101 V N 1.545 121.365 119.914 -0.157 0.000 2.461 101 V HA 0.343 4.463 4.120 0.000 0.000 0.275 101 V C 1.334 177.349 176.094 -0.132 0.000 1.047 101 V CA -0.306 61.894 62.300 -0.167 0.000 0.955 101 V CB 1.662 33.370 31.823 -0.191 0.000 0.988 101 V HN 0.313 nan 8.190 nan 0.000 0.471 102 N N 2.730 121.323 118.700 -0.179 0.000 2.211 102 N HA 0.208 4.948 4.740 0.000 0.000 0.216 102 N C 0.413 175.690 175.510 -0.389 0.000 1.240 102 N CA 0.505 53.425 53.050 -0.215 0.000 0.895 102 N CB 2.112 40.513 38.487 -0.142 0.000 1.102 102 N HN 0.751 nan 8.380 nan 0.000 0.498 103 G N 0.012 108.537 108.800 -0.459 0.000 2.694 103 G HA2 0.672 4.632 3.960 0.000 0.000 0.290 103 G HA3 0.672 4.632 3.960 0.000 0.000 0.290 103 G C -1.677 172.863 174.900 -0.600 0.000 1.386 103 G CA -0.511 44.213 45.100 -0.627 0.000 0.872 103 G HN -0.029 nan 8.290 nan 0.000 0.475 104 F N 0.583 120.515 119.950 -0.030 0.000 2.546 104 F HA 0.613 5.140 4.527 0.000 0.000 0.320 104 F C -1.920 173.894 175.800 0.022 0.000 1.076 104 F CA -2.089 55.901 58.000 -0.016 0.000 0.928 104 F CB 2.911 41.845 39.000 -0.109 0.000 1.189 104 F HN 0.193 nan 8.300 nan 0.000 0.465 105 P HA 0.275 nan 4.420 nan 0.000 0.292 105 P C -1.086 176.354 177.300 0.233 0.000 1.283 105 P CA -0.444 62.823 63.100 0.279 0.000 0.835 105 P CB 1.819 33.621 31.700 0.170 0.000 1.017 106 T N 3.428 118.163 114.554 0.301 0.000 2.771 106 T HA 0.426 4.776 4.350 0.000 0.000 0.281 106 T C 0.106 175.002 174.700 0.327 0.000 0.982 106 T CA -0.360 61.893 62.100 0.255 0.000 0.978 106 T CB 0.306 69.297 68.868 0.205 0.000 0.930 106 T HN 0.221 nan 8.240 nan 0.000 0.447 107 L N 4.190 125.573 121.223 0.267 0.000 2.272 107 L HA 0.622 4.963 4.340 0.000 0.000 0.289 107 L C -0.172 176.893 176.870 0.325 0.000 1.032 107 L CA -0.488 54.534 54.840 0.304 0.000 0.810 107 L CB 1.330 43.583 42.059 0.323 0.000 1.205 107 L HN 0.474 nan 8.230 nan 0.000 0.422 108 M N 3.630 123.460 119.600 0.384 0.000 2.464 108 M HA 0.596 5.076 4.480 0.000 0.000 0.308 108 M C -1.582 174.899 176.300 0.301 0.000 1.127 108 M CA -0.619 54.869 55.300 0.314 0.000 0.913 108 M CB 2.433 35.261 32.600 0.380 0.000 1.689 108 M HN 0.243 nan 8.290 nan 0.000 0.445 109 V N 4.548 124.573 119.914 0.185 0.000 2.459 109 V HA 0.508 4.628 4.120 0.000 0.000 0.295 109 V C -1.203 174.895 176.094 0.007 0.000 1.029 109 V CA -0.446 61.980 62.300 0.209 0.000 0.874 109 V CB 1.674 33.658 31.823 0.268 0.000 0.985 109 V HN 0.672 nan 8.190 nan 0.000 0.438 110 F N 4.049 124.087 119.950 0.146 0.000 2.426 110 F HA 0.621 5.148 4.527 0.001 0.000 0.348 110 F C 0.369 176.314 175.800 0.242 0.000 1.124 110 F CA -0.477 57.635 58.000 0.187 0.000 1.008 110 F CB 1.357 40.400 39.000 0.071 0.000 1.139 110 F HN 0.329 nan 8.300 nan 0.000 0.452 111 R N 5.732 126.411 120.500 0.297 0.000 2.445 111 R HA 0.493 4.834 4.340 0.000 0.000 0.308 111 R C -2.842 173.375 176.300 -0.138 0.000 0.961 111 R CA -2.096 54.072 56.100 0.112 0.000 0.862 111 R CB 1.666 31.976 30.300 0.016 0.000 1.144 111 R HN 0.271 nan 8.270 nan 0.000 0.447 112 P HA 0.130 nan 4.420 nan 0.000 0.272 112 P C -2.601 174.525 177.300 -0.289 0.000 1.223 112 P CA -1.132 61.460 63.100 -0.846 0.000 0.784 112 P CB 0.575 32.002 31.700 -0.457 0.000 0.923 113 P HA 0.119 nan 4.420 nan 0.000 0.272 113 P C -0.323 176.979 177.300 0.002 0.000 1.240 113 P CA -0.135 62.941 63.100 -0.039 0.000 0.791 113 P CB 0.650 32.360 31.700 0.016 0.000 0.978 114 K N 2.120 122.529 120.400 0.016 0.000 2.258 114 K HA 0.316 4.636 4.320 0.000 0.000 0.284 114 K C -0.019 176.643 176.600 0.102 0.000 1.051 114 K CA -0.480 55.835 56.287 0.048 0.000 0.923 114 K CB 0.006 32.499 32.500 -0.011 0.000 1.046 114 K HN 0.349 nan 8.250 nan 0.000 0.474 130 A N 2.948 125.853 122.820 0.141 0.000 2.252 130 A HA 0.783 5.103 4.320 0.000 0.000 0.305 130 A C -0.540 177.310 177.584 0.443 0.000 1.097 130 A CA -0.291 51.891 52.037 0.242 0.000 0.849 130 A CB 0.070 19.047 19.000 -0.040 0.000 1.142 130 A HN 0.909 nan 8.150 nan 0.000 0.499 131 H N -0.150 119.252 119.070 0.554 0.000 2.707 131 H HA 0.449 5.005 4.556 0.000 0.000 0.359 131 H C 0.810 176.381 175.328 0.405 0.000 1.113 131 H CA 0.822 57.142 56.048 0.454 0.000 1.422 131 H CB 0.766 30.831 29.762 0.506 0.000 1.443 131 H HN 0.822 nan 8.280 nan 0.000 0.591 132 A N 3.247 126.253 122.820 0.311 0.000 2.322 132 A HA 0.340 4.660 4.320 0.000 0.000 0.269 132 A C 0.189 177.849 177.584 0.127 0.000 1.094 132 A CA -0.621 51.533 52.037 0.195 0.000 0.807 132 A CB 0.185 19.244 19.000 0.098 0.000 1.047 132 A HN 0.936 nan 8.150 nan 0.000 0.487 133 N N 0.930 119.632 118.700 0.005 0.000 2.265 133 N HA 0.509 5.250 4.740 0.000 0.000 0.300 133 N C -1.447 173.999 175.510 -0.107 0.000 1.148 133 N CA -0.634 52.251 53.050 -0.276 0.000 0.772 133 N CB 2.346 40.450 38.487 -0.637 0.000 1.434 133 N HN 0.647 nan 8.380 nan 0.000 0.481 134 E N 0.604 120.752 120.200 -0.086 0.000 2.293 134 E HA 0.328 4.678 4.350 0.000 0.000 0.270 134 E C -1.057 175.600 176.600 0.095 0.000 0.879 134 E CA -0.960 55.479 56.400 0.064 0.000 0.756 134 E CB 3.080 32.901 29.700 0.201 0.000 1.208 134 E HN 0.284 nan 8.360 nan 0.000 0.428 135 V N 3.009 122.974 119.914 0.084 0.000 2.465 135 V HA 0.069 4.189 4.120 0.000 0.000 0.279 135 V C -0.680 175.454 176.094 0.066 0.000 1.045 135 V CA -0.391 61.956 62.300 0.077 0.000 0.938 135 V CB 0.346 32.182 31.823 0.021 0.000 0.986 135 V HN 0.566 nan 8.190 nan 0.000 0.467 136 Y N 4.820 125.070 120.300 -0.083 0.000 2.404 136 Y HA 0.332 4.882 4.550 0.001 0.000 0.344 136 Y C 1.199 176.955 175.900 -0.239 0.000 0.995 136 Y CA -0.383 57.505 58.100 -0.353 0.000 1.201 136 Y CB 1.364 39.600 38.460 -0.373 0.000 1.151 136 Y HN 0.668 nan 8.280 nan 0.000 0.517 137 S N 2.763 118.009 115.700 -0.756 0.000 2.554 137 S HA 0.372 4.842 4.470 0.000 0.000 0.226 137 S C 0.828 174.974 174.600 -0.758 0.000 0.980 137 S CA -0.077 57.771 58.200 -0.586 0.000 0.939 137 S CB -0.206 62.815 63.200 -0.298 0.000 0.832 137 S HN 0.833 nan 8.310 nan 0.000 0.486 138 G N 1.287 109.217 108.800 -1.450 0.000 2.588 138 G HA2 0.565 4.526 3.960 0.000 0.000 0.278 138 G HA3 0.565 4.526 3.960 0.000 0.000 0.278 138 G C 0.193 174.793 174.900 -0.499 0.000 1.307 138 G CA -0.463 44.119 45.100 -0.863 0.000 1.016 138 G HN 0.683 nan 8.290 nan 0.000 0.503 139 A N -0.451 122.296 122.820 -0.121 0.000 2.540 139 A HA 0.270 4.590 4.320 0.000 0.000 0.239 139 A C 0.977 178.632 177.584 0.119 0.000 1.061 139 A CA -0.020 52.013 52.037 -0.005 0.000 0.758 139 A CB 0.063 19.081 19.000 0.031 0.000 0.991 139 A HN 0.605 nan 8.150 nan 0.000 0.502 140 R N 1.879 122.429 120.500 0.084 0.000 4.680 140 R HA 0.144 4.484 4.340 0.000 0.000 0.222 140 R C -0.132 176.234 176.300 0.110 0.000 1.803 140 R CA 0.425 56.611 56.100 0.142 0.000 1.560 140 R CB -0.555 29.798 30.300 0.088 0.000 1.412 140 R HN 0.833 nan 8.270 nan 0.000 0.815 141 T N -3.245 111.376 114.554 0.113 0.000 2.924 141 T HA 0.207 4.557 4.350 0.000 0.000 0.291 141 T C 0.966 175.707 174.700 0.069 0.000 1.045 141 T CA -0.978 61.167 62.100 0.075 0.000 1.015 141 T CB 1.664 70.565 68.868 0.054 0.000 1.103 141 T HN 0.035 nan 8.240 nan 0.000 0.496 142 L N 2.073 123.322 121.223 0.043 0.000 1.965 142 L HA -0.067 4.273 4.340 0.000 0.000 0.226 142 L C 2.874 179.752 176.870 0.014 0.000 1.083 142 L CA 2.962 57.814 54.840 0.019 0.000 0.790 142 L CB -1.452 40.610 42.059 0.005 0.000 0.898 142 L HN 0.993 nan 8.230 nan 0.000 0.439 143 A N -0.477 122.355 122.820 0.021 0.000 1.869 143 A HA -0.209 4.111 4.320 0.000 0.000 0.218 143 A C 0.224 177.832 177.584 0.040 0.000 1.203 143 A CA 2.518 54.569 52.037 0.023 0.000 0.638 143 A CB -2.250 16.766 19.000 0.027 0.000 0.831 143 A HN 0.488 nan 8.150 nan 0.000 0.450 144 P HA -0.128 nan 4.420 nan 0.000 0.215 144 P C 1.203 178.538 177.300 0.058 0.000 1.157 144 P CA 1.001 64.177 63.100 0.125 0.000 0.868 144 P CB -0.106 31.707 31.700 0.188 0.000 0.788 145 I N -1.116 119.437 120.570 -0.030 0.000 2.127 145 I HA -0.206 3.964 4.170 0.000 0.000 0.241 145 I C 2.361 178.398 176.117 -0.133 0.000 1.075 145 I CA 1.532 62.684 61.300 -0.248 0.000 1.334 145 I CB -1.363 36.574 38.000 -0.105 0.000 1.040 145 I HN -0.200 nan 8.210 nan 0.000 0.405 146 V N 0.700 120.578 119.914 -0.059 0.000 2.255 146 V HA -0.312 3.808 4.120 0.000 0.000 0.247 146 V C 2.136 178.217 176.094 -0.021 0.000 1.051 146 V CA 2.173 64.445 62.300 -0.048 0.000 1.018 146 V CB -0.758 31.038 31.823 -0.045 0.000 0.641 146 V HN 0.405 nan 8.190 nan 0.000 0.445 147 D N -0.694 119.713 120.400 0.011 0.000 2.144 147 D HA -0.189 4.451 4.640 0.000 0.000 0.199 147 D C 1.901 178.228 176.300 0.045 0.000 0.984 147 D CA 1.327 55.344 54.000 0.028 0.000 0.834 147 D CB -0.294 40.538 40.800 0.053 0.000 0.955 147 D HN 0.474 nan 8.370 nan 0.000 0.465 148 F N 1.820 121.724 119.950 -0.077 0.000 2.134 148 F HA -0.187 4.340 4.527 0.000 0.000 0.299 148 F C 2.443 178.197 175.800 -0.077 0.000 1.097 148 F CA 1.194 59.154 58.000 -0.067 0.000 1.264 148 F CB -0.115 38.787 39.000 -0.163 0.000 1.001 148 F HN -0.178 nan 8.300 nan 0.000 0.479 149 S N 1.022 116.710 115.700 -0.020 0.000 2.356 149 S HA -0.168 4.302 4.470 0.000 0.000 0.223 149 S C 2.145 176.676 174.600 -0.114 0.000 1.032 149 S CA 1.546 59.705 58.200 -0.069 0.000 1.005 149 S CB -0.693 62.494 63.200 -0.021 0.000 0.867 149 S HN 0.372 nan 8.310 nan 0.000 0.449 150 L N 1.935 123.106 121.223 -0.087 0.000 2.079 150 L HA -0.148 4.192 4.340 0.000 0.000 0.210 150 L C 2.702 179.505 176.870 -0.112 0.000 1.081 150 L CA 1.506 56.297 54.840 -0.081 0.000 0.752 150 L CB -0.891 41.135 42.059 -0.056 0.000 0.896 150 L HN 0.455 nan 8.230 nan 0.000 0.433 151 S N -0.626 114.984 115.700 -0.150 0.000 2.474 151 S HA -0.145 4.325 4.470 0.000 0.000 0.235 151 S C 1.854 176.328 174.600 -0.210 0.000 0.997 151 S CA 0.627 58.724 58.200 -0.171 0.000 0.949 151 S CB -0.186 62.900 63.200 -0.190 0.000 0.766 151 S HN 0.263 nan 8.310 nan 0.000 0.517 152 R N 0.592 120.948 120.500 -0.240 0.000 2.359 152 R HA 0.490 4.830 4.340 0.000 0.000 0.231 152 R C -0.073 176.152 176.300 -0.124 0.000 0.913 152 R CA -0.263 55.716 56.100 -0.202 0.000 1.075 152 R CB -0.395 29.767 30.300 -0.229 0.000 1.087 152 R HN 0.506 nan 8.270 nan 0.000 0.515 153 I N 1.501 122.000 120.570 -0.118 0.000 2.556 153 I HA 0.035 4.205 4.170 0.000 0.000 0.284 153 I C 0.622 176.659 176.117 -0.134 0.000 1.114 153 I CA -0.350 60.883 61.300 -0.111 0.000 1.418 153 I CB 0.605 38.537 38.000 -0.113 0.000 1.394 153 I HN -0.067 nan 8.210 nan 0.000 0.552 154 R N 5.415 125.831 120.500 -0.140 0.000 2.234 154 R HA 0.212 4.553 4.340 0.000 0.000 0.324 154 R C -0.473 175.673 176.300 -0.257 0.000 1.054 154 R CA -0.040 55.936 56.100 -0.207 0.000 0.912 154 R CB 0.969 31.163 30.300 -0.177 0.000 1.030 154 R HN 0.619 nan 8.270 nan 0.000 0.455 155 S N 3.905 119.420 115.700 -0.308 0.000 2.480 155 S HA 0.287 4.757 4.470 0.000 0.000 0.286 155 S C -0.636 173.728 174.600 -0.393 0.000 1.180 155 S CA -0.539 57.506 58.200 -0.259 0.000 1.075 155 S CB 0.413 63.516 63.200 -0.161 0.000 0.996 155 S HN 0.726 nan 8.310 nan 0.000 0.487 156 Y N 3.077 123.293 120.300 -0.141 0.000 2.660 156 Y HA 0.339 4.889 4.550 0.001 0.000 0.254 156 Y C 0.066 175.893 175.900 -0.121 0.000 1.176 156 Y CA -0.374 57.657 58.100 -0.115 0.000 1.195 156 Y CB 0.808 39.202 38.460 -0.109 0.000 1.190 156 Y HN 0.375 nan 8.280 nan 0.000 0.535 157 V N 1.759 121.656 119.914 -0.028 0.000 2.406 157 V HA 0.172 4.292 4.120 0.000 0.000 0.272 157 V C -0.292 175.817 176.094 0.025 0.000 1.043 157 V CA -0.892 61.398 62.300 -0.016 0.000 0.915 157 V CB 1.038 32.854 31.823 -0.012 0.000 0.988 157 V HN 0.117 nan 8.190 nan 0.000 0.466 158 K N 4.552 124.950 120.400 -0.003 0.000 2.267 158 K HA 0.329 4.649 4.320 0.000 0.000 0.282 158 K C -0.127 176.637 176.600 0.274 0.000 1.078 158 K CA -0.162 56.163 56.287 0.063 0.000 0.903 158 K CB 0.720 33.180 32.500 -0.067 0.000 1.111 158 K HN 0.523 nan 8.250 nan 0.000 0.475 159 K N 4.528 125.070 120.400 0.238 0.000 2.172 159 K HA 0.378 4.698 4.320 0.000 0.000 0.276 159 K C -0.855 175.956 176.600 0.352 0.000 1.013 159 K CA -0.549 55.897 56.287 0.265 0.000 0.913 159 K CB 0.465 33.043 32.500 0.130 0.000 1.055 159 K HN 0.565 nan 8.250 nan 0.000 0.461 160 F N 0.662 120.673 119.950 0.102 0.000 2.650 160 F HA 0.498 5.026 4.527 0.001 0.000 0.320 160 F C 0.081 175.912 175.800 0.051 0.000 1.091 160 F CA -1.118 56.928 58.000 0.077 0.000 0.962 160 F CB 1.018 40.070 39.000 0.087 0.000 1.363 160 F HN 0.152 nan 8.300 nan 0.000 0.482 161 V N -1.925 118.030 119.914 0.067 0.000 3.451 161 V HA 0.499 4.619 4.120 0.000 0.000 0.288 161 V C -0.080 176.017 176.094 0.006 0.000 1.502 161 V CA -0.280 61.986 62.300 -0.057 0.000 1.026 161 V CB -0.160 31.663 31.823 -0.000 0.000 0.840 161 V HN 0.753 nan 8.190 nan 0.000 0.437 162 R N 0.365 120.961 120.500 0.161 0.000 2.320 162 R HA 0.503 4.843 4.340 0.000 0.000 0.319 162 R C 0.529 177.006 176.300 0.295 0.000 0.969 162 R CA -0.574 55.629 56.100 0.172 0.000 0.857 162 R CB 2.057 32.448 30.300 0.151 0.000 1.160 162 R HN 0.181 nan 8.270 nan 0.000 0.491 163 I N 2.012 122.716 120.570 0.224 0.000 2.423 163 I HA -0.267 3.903 4.170 0.000 0.000 0.254 163 I C 1.548 177.851 176.117 0.310 0.000 1.151 163 I CA 1.758 63.245 61.300 0.312 0.000 1.421 163 I CB -0.137 37.981 38.000 0.198 0.000 1.079 163 I HN 0.626 nan 8.210 nan 0.000 0.431 164 D N -0.786 119.764 120.400 0.251 0.000 2.310 164 D HA -0.167 4.473 4.640 0.000 0.000 0.212 164 D C 2.065 178.498 176.300 0.220 0.000 0.965 164 D CA 1.506 55.689 54.000 0.304 0.000 0.879 164 D CB -0.037 40.894 40.800 0.218 0.000 0.921 164 D HN 0.525 nan 8.370 nan 0.000 0.510 165 T N -2.195 112.448 114.554 0.149 0.000 3.100 165 T HA -0.033 4.317 4.350 0.000 0.000 0.253 165 T C 1.835 176.450 174.700 -0.141 0.000 1.118 165 T CA 0.008 62.114 62.100 0.010 0.000 1.058 165 T CB -0.226 68.665 68.868 0.039 0.000 0.953 165 T HN 0.087 nan 8.240 nan 0.000 0.515 166 L N 2.386 123.550 121.223 -0.099 0.000 2.042 166 L HA 0.167 4.508 4.340 0.000 0.000 0.210 166 L C 2.557 179.229 176.870 -0.330 0.000 1.076 166 L CA 2.090 56.734 54.840 -0.326 0.000 0.749 166 L CB -1.244 40.734 42.059 -0.135 0.000 0.893 166 L HN 0.360 nan 8.230 nan 0.000 0.432 167 G N -1.748 106.841 108.800 -0.351 0.000 2.469 167 G HA2 -0.358 3.603 3.960 0.000 0.000 0.219 167 G HA3 -0.358 3.603 3.960 0.000 0.000 0.219 167 G C 1.722 176.413 174.900 -0.348 0.000 1.150 167 G CA 1.044 45.825 45.100 -0.533 0.000 0.763 167 G HN 0.502 nan 8.290 nan 0.000 0.561 168 S N -0.137 115.386 115.700 -0.293 0.000 2.383 168 S HA 0.025 4.495 4.470 0.000 0.000 0.227 168 S C 2.455 176.947 174.600 -0.180 0.000 1.026 168 S CA 0.970 59.051 58.200 -0.198 0.000 0.981 168 S CB -0.248 62.863 63.200 -0.147 0.000 0.818 168 S HN 0.348 nan 8.310 nan 0.000 0.472 169 L N 1.082 122.155 121.223 -0.249 0.000 2.017 169 L HA -0.094 4.246 4.340 0.000 0.000 0.208 169 L C 2.463 179.212 176.870 -0.201 0.000 1.073 169 L CA 1.253 55.944 54.840 -0.249 0.000 0.745 169 L CB -0.697 41.059 42.059 -0.505 0.000 0.894 169 L HN 0.343 nan 8.230 nan 0.000 0.432 170 L N -0.607 120.457 121.223 -0.265 0.000 2.083 170 L HA -0.189 4.151 4.340 0.000 0.000 0.209 170 L C 2.795 179.620 176.870 -0.075 0.000 1.083 170 L CA 1.225 55.970 54.840 -0.158 0.000 0.752 170 L CB -0.625 41.336 42.059 -0.162 0.000 0.899 170 L HN 0.248 nan 8.230 nan 0.000 0.433 171 R N 0.474 120.917 120.500 -0.094 0.000 2.148 171 R HA -0.118 4.222 4.340 0.000 0.000 0.227 171 R C 2.140 178.419 176.300 -0.036 0.000 1.103 171 R CA 0.906 56.970 56.100 -0.061 0.000 0.983 171 R CB -0.179 30.073 30.300 -0.079 0.000 0.874 171 R HN 0.386 nan 8.270 nan 0.000 0.451 172 K N 0.079 120.459 120.400 -0.034 0.000 2.362 172 K HA 0.001 4.321 4.320 0.000 0.000 0.200 172 K C 0.810 177.417 176.600 0.012 0.000 1.046 172 K CA 0.454 56.736 56.287 -0.009 0.000 0.952 172 K CB 0.175 32.675 32.500 -0.001 0.000 0.753 172 K HN -0.084 nan 8.250 nan 0.000 0.466 173 S N 0.015 115.728 115.700 0.021 0.000 2.536 173 S HA 0.300 4.770 4.470 0.000 0.000 0.298 173 S C -2.125 172.483 174.600 0.015 0.000 1.083 173 S CA -1.727 56.492 58.200 0.031 0.000 0.995 173 S CB 1.474 64.718 63.200 0.073 0.000 1.058 173 S HN -0.087 nan 8.310 nan 0.000 0.488 174 P HA 0.164 nan 4.420 nan 0.000 0.239 174 P C -0.326 176.953 177.300 -0.036 0.000 1.188 174 P CA 0.193 63.285 63.100 -0.014 0.000 0.794 174 P CB 0.274 31.963 31.700 -0.019 0.000 0.937 175 K N 0.201 120.575 120.400 -0.043 0.000 2.098 175 K HA 0.361 4.681 4.320 0.000 0.000 0.257 175 K C 0.483 177.032 176.600 -0.084 0.000 0.999 175 K CA -0.834 55.389 56.287 -0.108 0.000 0.924 175 K CB 0.831 33.263 32.500 -0.113 0.000 1.028 175 K HN -0.020 nan 8.250 nan 0.000 0.466 176 L N 1.233 122.334 121.223 -0.203 0.000 2.461 176 L HA 0.050 4.390 4.340 0.000 0.000 0.272 176 L C 0.111 177.017 176.870 0.060 0.000 1.197 176 L CA 0.188 54.969 54.840 -0.097 0.000 0.836 176 L CB 0.790 42.654 42.059 -0.326 0.000 1.105 176 L HN 0.574 nan 8.230 nan 0.000 0.477 177 S N 1.304 117.116 115.700 0.186 0.000 2.472 177 S HA 0.477 4.947 4.470 0.000 0.000 0.303 177 S C -0.420 174.325 174.600 0.240 0.000 1.099 177 S CA -0.627 57.732 58.200 0.264 0.000 1.077 177 S CB 1.969 65.344 63.200 0.292 0.000 1.031 177 S HN 0.263 nan 8.310 nan 0.000 0.487 178 V N 3.967 123.920 119.914 0.065 0.000 2.350 178 V HA 0.408 4.528 4.120 0.000 0.000 0.276 178 V C -0.368 175.925 176.094 0.332 0.000 1.028 178 V CA -0.504 61.799 62.300 0.004 0.000 0.860 178 V CB 1.295 32.777 31.823 -0.569 0.000 0.990 178 V HN 0.676 nan 8.190 nan 0.000 0.453 179 V N 6.492 126.643 119.914 0.396 0.000 2.417 179 V HA 0.474 4.594 4.120 0.000 0.000 0.291 179 V C -0.398 175.814 176.094 0.196 0.000 1.024 179 V CA -0.646 61.873 62.300 0.366 0.000 0.861 179 V CB 1.796 33.842 31.823 0.371 0.000 0.985 179 V HN 0.673 nan 8.190 nan 0.000 0.436 180 L N 5.781 127.050 121.223 0.077 0.000 2.280 180 L HA 0.616 4.956 4.340 0.000 0.000 0.287 180 L C -0.889 175.858 176.870 -0.205 0.000 1.023 180 L CA 0.128 54.920 54.840 -0.081 0.000 0.819 180 L CB 0.825 42.630 42.059 -0.422 0.000 1.212 180 L HN 0.477 nan 8.230 nan 0.000 0.420 181 F N 3.830 123.801 119.950 0.036 0.000 2.423 181 F HA 0.343 4.870 4.527 0.000 0.000 0.356 181 F C 1.034 176.807 175.800 -0.045 0.000 1.170 181 F CA 0.062 58.061 58.000 -0.002 0.000 1.163 181 F CB 0.782 39.791 39.000 0.017 0.000 1.318 181 F HN 0.513 nan 8.300 nan 0.000 0.569 182 S N 2.683 118.388 115.700 0.009 0.000 2.565 182 S HA 0.174 4.644 4.470 0.000 0.000 0.274 182 S C 1.216 175.816 174.600 -0.001 0.000 1.309 182 S CA -0.866 57.319 58.200 -0.024 0.000 1.043 182 S CB 0.614 63.771 63.200 -0.071 0.000 0.939 182 S HN 0.758 nan 8.310 nan 0.000 0.504 183 K N 2.819 123.217 120.400 -0.003 0.000 2.487 183 K HA 0.070 4.390 4.320 0.000 0.000 0.192 183 K C 0.454 177.049 176.600 -0.008 0.000 1.027 183 K CA 0.150 56.436 56.287 -0.001 0.000 1.054 183 K CB -0.215 32.285 32.500 -0.000 0.000 0.824 183 K HN 0.723 nan 8.250 nan 0.000 0.510 184 Q N -0.314 119.478 119.800 -0.014 0.000 2.495 184 Q HA 0.190 4.530 4.340 0.000 0.000 0.287 184 Q C -0.600 175.390 176.000 -0.017 0.000 1.078 184 Q CA -0.889 54.907 55.803 -0.012 0.000 0.793 184 Q CB 1.447 30.180 28.738 -0.008 0.000 1.459 184 Q HN -0.049 nan 8.270 nan 0.000 0.422 185 D N 0.569 120.961 120.400 -0.013 0.000 2.271 185 D HA 0.021 4.661 4.640 0.000 0.000 0.206 185 D C -0.422 175.877 176.300 -0.002 0.000 0.967 185 D CA 0.468 54.459 54.000 -0.015 0.000 0.867 185 D CB 0.589 41.380 40.800 -0.014 0.000 0.960 185 D HN 0.402 nan 8.370 nan 0.000 0.509 186 K N 1.123 121.524 120.400 0.003 0.000 2.298 186 K HA 0.163 4.483 4.320 0.000 0.000 0.280 186 K C 0.184 176.800 176.600 0.027 0.000 1.032 186 K CA -0.584 55.710 56.287 0.012 0.000 0.958 186 K CB 1.683 34.188 32.500 0.007 0.000 0.978 186 K HN 0.052 nan 8.250 nan 0.000 0.472 187 I N 2.943 123.541 120.570 0.046 0.000 2.452 187 I HA -0.049 4.122 4.170 0.000 0.000 0.287 187 I C 1.092 177.252 176.117 0.072 0.000 1.079 187 I CA 0.217 61.573 61.300 0.093 0.000 1.387 187 I CB 0.208 38.272 38.000 0.105 0.000 1.404 187 I HN 0.639 nan 8.210 nan 0.000 0.522 188 S N 7.449 123.204 115.700 0.092 0.000 2.592 188 S HA 0.330 4.800 4.470 0.000 0.000 0.271 188 S C -1.788 172.847 174.600 0.058 0.000 1.326 188 S CA -0.975 57.262 58.200 0.062 0.000 1.024 188 S CB 1.294 64.530 63.200 0.059 0.000 0.921 188 S HN 0.390 nan 8.310 nan 0.000 0.527 189 P HA -0.088 nan 4.420 nan 0.000 0.215 189 P C 1.555 178.855 177.300 -0.000 0.000 1.153 189 P CA 0.696 63.790 63.100 -0.009 0.000 0.853 189 P CB -0.082 31.606 31.700 -0.020 0.000 0.788 190 V N -1.304 118.631 119.914 0.034 0.000 2.287 190 V HA -0.272 3.848 4.120 0.000 0.000 0.248 190 V C 2.286 178.434 176.094 0.091 0.000 1.053 190 V CA 1.787 64.119 62.300 0.053 0.000 1.027 190 V CB -1.358 30.506 31.823 0.068 0.000 0.646 190 V HN 0.057 nan 8.190 nan 0.000 0.447 191 Y N 1.194 121.474 120.300 -0.032 0.000 2.224 191 Y HA -0.184 4.366 4.550 0.000 0.000 0.289 191 Y C 2.434 178.268 175.900 -0.110 0.000 1.146 191 Y CA 1.472 59.547 58.100 -0.041 0.000 1.182 191 Y CB -0.330 38.133 38.460 0.006 0.000 0.983 191 Y HN 0.236 nan 8.280 nan 0.000 0.524 192 K N -0.440 119.904 120.400 -0.094 0.000 2.057 192 K HA -0.156 4.164 4.320 0.000 0.000 0.207 192 K C 2.353 178.788 176.600 -0.275 0.000 1.049 192 K CA 1.707 57.866 56.287 -0.213 0.000 0.931 192 K CB -0.352 32.069 32.500 -0.131 0.000 0.714 192 K HN 0.414 nan 8.250 nan 0.000 0.440 193 S N 1.191 116.763 115.700 -0.214 0.000 2.402 193 S HA -0.102 4.368 4.470 0.000 0.000 0.229 193 S C 2.043 176.508 174.600 -0.225 0.000 1.021 193 S CA 0.795 58.835 58.200 -0.266 0.000 0.974 193 S CB -0.504 62.614 63.200 -0.137 0.000 0.800 193 S HN 0.190 nan 8.310 nan 0.000 0.484 194 I N 2.216 122.671 120.570 -0.192 0.000 2.226 194 I HA -0.129 4.041 4.170 0.000 0.000 0.245 194 I C 3.057 178.896 176.117 -0.464 0.000 1.100 194 I CA 1.140 62.353 61.300 -0.145 0.000 1.374 194 I CB -0.609 37.364 38.000 -0.044 0.000 1.057 194 I HN 0.439 nan 8.210 nan 0.000 0.413 195 A N 0.800 123.058 122.820 -0.936 0.000 1.969 195 A HA -0.126 4.194 4.320 0.000 0.000 0.218 195 A C 2.289 179.601 177.584 -0.454 0.000 1.169 195 A CA 1.238 52.537 52.037 -1.230 0.000 0.635 195 A CB -0.683 17.743 19.000 -0.957 0.000 0.810 195 A HN 0.370 nan 8.150 nan 0.000 0.445 196 L N -0.526 120.497 121.223 -0.333 0.000 2.027 196 L HA -0.175 4.165 4.340 0.000 0.000 0.206 196 L C 2.021 178.803 176.870 -0.148 0.000 1.074 196 L CA 1.413 56.108 54.840 -0.242 0.000 0.745 196 L CB -0.725 41.095 42.059 -0.399 0.000 0.898 196 L HN 0.289 nan 8.230 nan 0.000 0.433 197 D N -0.703 119.624 120.400 -0.122 0.000 2.182 197 D HA -0.200 4.440 4.640 0.000 0.000 0.201 197 D C 1.254 177.380 176.300 -0.289 0.000 0.986 197 D CA 1.437 55.349 54.000 -0.147 0.000 0.847 197 D CB -0.124 40.581 40.800 -0.158 0.000 0.942 197 D HN 0.425 nan 8.370 nan 0.000 0.467 198 W N 0.482 121.801 121.300 0.031 0.000 2.926 198 W HA 0.294 4.954 4.660 -0.000 0.000 0.419 198 W C -0.133 176.487 176.519 0.169 0.000 0.993 198 W CA -0.903 56.558 57.345 0.193 0.000 2.025 198 W CB -0.110 29.609 29.460 0.430 0.000 1.152 198 W HN -0.201 nan 8.180 nan 0.000 0.659 199 L N 1.559 122.858 121.223 0.127 0.000 2.584 199 L HA 0.375 4.715 4.340 0.000 0.000 0.272 199 L C 1.295 178.178 176.870 0.021 0.000 1.195 199 L CA 1.959 56.791 54.840 -0.013 0.000 0.920 199 L CB 0.258 42.177 42.059 -0.233 0.000 1.173 199 L HN 0.430 nan 8.230 nan 0.000 0.489 200 G N 3.295 112.113 108.800 0.030 0.000 2.258 200 G HA2 -0.294 3.666 3.960 0.000 0.000 0.233 200 G HA3 -0.294 3.666 3.960 0.000 0.000 0.233 200 G C 1.174 176.092 174.900 0.031 0.000 1.006 200 G CA 0.422 45.529 45.100 0.010 0.000 0.620 200 G HN 0.612 nan 8.290 nan 0.000 0.511 201 K N -0.886 119.593 120.400 0.131 0.000 2.202 201 K HA 0.429 4.749 4.320 0.000 0.000 0.201 201 K C 0.202 176.634 176.600 -0.280 0.000 1.051 201 K CA 0.661 56.956 56.287 0.013 0.000 0.977 201 K CB 0.358 33.042 32.500 0.307 0.000 0.792 201 K HN 0.337 nan 8.250 nan 0.000 0.469 202 F N 0.639 120.621 119.950 0.054 0.000 2.613 202 F HA 0.286 4.813 4.527 0.000 0.000 0.314 202 F C -0.545 175.191 175.800 -0.107 0.000 1.075 202 F CA -1.348 56.552 58.000 -0.166 0.000 0.945 202 F CB 1.562 40.268 39.000 -0.491 0.000 1.310 202 F HN -0.237 nan 8.300 nan 0.000 0.467 203 D N 1.389 121.800 120.400 0.018 0.000 2.168 203 D HA 0.367 5.008 4.640 0.000 0.000 0.246 203 D C -1.088 175.104 176.300 -0.179 0.000 1.050 203 D CA 0.023 54.026 54.000 0.005 0.000 0.857 203 D CB 1.563 42.400 40.800 0.061 0.000 1.169 203 D HN 0.109 nan 8.370 nan 0.000 0.453 204 F N 1.735 121.578 119.950 -0.178 0.000 2.469 204 F HA 0.398 4.925 4.527 0.000 0.000 0.332 204 F C -0.121 175.519 175.800 -0.266 0.000 1.103 204 F CA -0.628 57.307 58.000 -0.107 0.000 0.979 204 F CB 0.992 39.849 39.000 -0.239 0.000 1.137 204 F HN 0.198 nan 8.300 nan 0.000 0.463 205 Y N 0.074 120.606 120.300 0.385 0.000 2.605 205 Y HA 0.666 5.216 4.550 0.000 0.000 0.343 205 Y C -0.196 175.992 175.900 0.481 0.000 1.036 205 Y CA -1.200 57.141 58.100 0.403 0.000 1.065 205 Y CB 2.298 40.961 38.460 0.339 0.000 1.288 205 Y HN 0.451 nan 8.280 nan 0.000 0.481 206 S N 1.349 117.387 115.700 0.564 0.000 2.543 206 S HA 0.826 5.296 4.470 0.000 0.000 0.271 206 S C -1.992 172.539 174.600 -0.114 0.000 1.148 206 S CA -0.476 57.855 58.200 0.219 0.000 0.914 206 S CB 0.477 63.815 63.200 0.230 0.000 1.096 206 S HN 0.541 nan 8.310 nan 0.000 0.471 207 I N 1.032 121.382 120.570 -0.365 0.000 2.656 207 I HA 0.583 4.753 4.170 0.000 0.000 0.292 207 I C -0.056 175.903 176.117 -0.263 0.000 1.144 207 I CA -0.669 60.297 61.300 -0.556 0.000 1.038 207 I CB 1.654 39.031 38.000 -1.039 0.000 1.244 207 I HN 0.366 nan 8.210 nan 0.000 0.420 208 S N 3.738 119.333 115.700 -0.175 0.000 2.562 208 S HA 0.181 4.651 4.470 0.000 0.000 0.281 208 S C 1.009 175.586 174.600 -0.038 0.000 1.333 208 S CA -0.485 57.667 58.200 -0.079 0.000 1.052 208 S CB 0.363 63.527 63.200 -0.059 0.000 0.884 208 S HN 0.703 nan 8.310 nan 0.000 0.506 209 N N 2.837 121.543 118.700 0.009 0.000 2.205 209 N HA -0.110 4.630 4.740 0.000 0.000 0.186 209 N C 1.262 176.775 175.510 0.005 0.000 1.015 209 N CA 1.160 54.232 53.050 0.037 0.000 0.862 209 N CB -0.141 38.363 38.487 0.028 0.000 0.986 209 N HN 0.582 nan 8.380 nan 0.000 0.429 210 K N 0.757 121.151 120.400 -0.010 0.000 2.283 210 K HA 0.010 4.330 4.320 0.000 0.000 0.202 210 K C 1.259 177.849 176.600 -0.017 0.000 1.048 210 K CA 0.783 57.061 56.287 -0.014 0.000 0.948 210 K CB 0.105 32.596 32.500 -0.015 0.000 0.742 210 K HN 0.176 nan 8.250 nan 0.000 0.458 211 K N 0.692 121.076 120.400 -0.027 0.000 2.417 211 K HA 0.152 4.473 4.320 0.000 0.000 0.196 211 K C -0.093 176.495 176.600 -0.020 0.000 1.023 211 K CA -0.065 56.205 56.287 -0.030 0.000 1.122 211 K CB 0.236 32.703 32.500 -0.054 0.000 0.850 211 K HN 0.060 nan 8.250 nan 0.000 0.521 212 L N 1.733 122.951 121.223 -0.007 0.000 2.331 212 L HA 0.211 4.551 4.340 0.000 0.000 0.278 212 L C -0.030 176.839 176.870 -0.002 0.000 1.106 212 L CA -0.099 54.747 54.840 0.011 0.000 0.824 212 L CB 0.645 42.722 42.059 0.030 0.000 1.142 212 L HN -0.036 nan 8.230 nan 0.000 0.443 213 K N 2.389 122.791 120.400 0.004 0.000 2.427 213 K HA 0.261 4.581 4.320 0.000 0.000 0.252 213 K C -0.758 175.832 176.600 -0.017 0.000 0.931 213 K CA -0.881 55.403 56.287 -0.005 0.000 0.793 213 K CB 1.935 34.442 32.500 0.011 0.000 1.211 213 K HN 0.335 nan 8.250 nan 0.000 0.426 214 Q N 3.089 122.866 119.800 -0.039 0.000 2.315 214 Q HA 0.070 4.411 4.340 0.000 0.000 0.289 214 Q C -0.941 175.033 176.000 -0.042 0.000 1.044 214 Q CA 0.577 56.339 55.803 -0.068 0.000 0.920 214 Q CB 0.426 29.122 28.738 -0.071 0.000 1.214 214 Q HN 0.530 nan 8.270 nan 0.000 0.392 215 L N 2.855 124.027 121.223 -0.084 0.000 2.417 215 L HA 0.329 4.669 4.340 0.000 0.000 0.268 215 L C 0.620 177.538 176.870 0.079 0.000 1.158 215 L CA -0.451 54.386 54.840 -0.005 0.000 0.819 215 L CB 0.781 42.779 42.059 -0.102 0.000 1.112 215 L HN 0.805 nan 8.230 nan 0.000 0.458 216 T N -2.390 112.263 114.554 0.164 0.000 2.882 216 T HA 0.310 4.660 4.350 0.000 0.000 0.287 216 T C -0.213 174.653 174.700 0.278 0.000 0.992 216 T CA -1.152 61.048 62.100 0.166 0.000 1.076 216 T CB 1.344 70.275 68.868 0.106 0.000 0.961 216 T HN 0.591 nan 8.240 nan 0.000 0.490 217 D N 2.290 122.830 120.400 0.233 0.000 2.356 217 D HA 0.052 4.692 4.640 0.000 0.000 0.258 217 D C 0.832 177.108 176.300 -0.040 0.000 1.279 217 D CA -0.829 53.256 54.000 0.142 0.000 1.016 217 D CB -0.204 40.673 40.800 0.128 0.000 1.107 217 D HN 0.799 nan 8.370 nan 0.000 0.544 218 M N -1.686 117.833 119.600 -0.135 0.000 2.169 218 M HA -0.241 4.239 4.480 0.000 0.000 0.196 218 M C -0.496 175.743 176.300 -0.101 0.000 0.355 218 M CA 0.306 55.540 55.300 -0.110 0.000 0.396 218 M CB -1.729 30.845 32.600 -0.044 0.000 1.125 218 M HN 0.390 nan 8.290 nan 0.000 0.939 219 N N 1.665 120.256 118.700 -0.183 0.000 2.437 219 N HA 0.301 5.041 4.740 0.000 0.000 0.259 219 N C -1.413 174.058 175.510 -0.064 0.000 0.983 219 N CA -1.753 51.259 53.050 -0.064 0.000 0.937 219 N CB 1.420 39.944 38.487 0.063 0.000 1.122 219 N HN 0.093 nan 8.380 nan 0.000 0.499 220 P HA -0.091 nan 4.420 nan 0.000 0.218 220 P C 0.832 178.079 177.300 -0.088 0.000 1.149 220 P CA 1.287 64.352 63.100 -0.059 0.000 0.817 220 P CB 0.219 31.892 31.700 -0.045 0.000 0.785 221 T N -1.750 112.738 114.554 -0.111 0.000 2.977 221 T HA -0.109 4.242 4.350 0.000 0.000 0.271 221 T C 0.830 175.219 174.700 -0.519 0.000 1.105 221 T CA 1.255 63.175 62.100 -0.299 0.000 1.116 221 T CB -0.615 68.043 68.868 -0.350 0.000 0.878 221 T HN 0.266 nan 8.240 nan 0.000 0.509 222 Y N -0.389 119.879 120.300 -0.053 0.000 2.626 222 Y HA 0.342 4.892 4.550 0.000 0.000 0.248 222 Y C 1.863 177.700 175.900 -0.106 0.000 1.147 222 Y CA -0.947 57.133 58.100 -0.034 0.000 1.219 222 Y CB 0.288 38.797 38.460 0.081 0.000 1.279 222 Y HN 0.160 nan 8.280 nan 0.000 0.541 223 E N 1.744 121.927 120.200 -0.029 0.000 2.130 223 E HA -0.234 4.116 4.350 0.000 0.000 0.196 223 E C 1.075 177.667 176.600 -0.013 0.000 0.998 223 E CA 1.614 57.981 56.400 -0.055 0.000 0.806 223 E CB 0.110 29.773 29.700 -0.060 0.000 0.738 223 E HN 0.416 nan 8.360 nan 0.000 0.459 224 K N -0.184 120.216 120.400 -0.001 0.000 2.444 224 K HA 0.016 4.336 4.320 0.000 0.000 0.193 224 K C 0.201 176.836 176.600 0.058 0.000 1.024 224 K CA 0.933 57.229 56.287 0.016 0.000 1.077 224 K CB 0.574 33.073 32.500 -0.003 0.000 0.833 224 K HN 0.101 nan 8.250 nan 0.000 0.517 225 T N -1.978 112.640 114.554 0.107 0.000 3.542 225 T HA 0.194 4.544 4.350 0.000 0.000 0.276 225 T C -2.171 172.668 174.700 0.231 0.000 1.412 225 T CA -1.583 60.621 62.100 0.173 0.000 1.664 225 T CB 1.025 70.024 68.868 0.217 0.000 0.863 225 T HN -0.185 nan 8.240 nan 0.000 0.661 226 P HA -0.131 nan 4.420 nan 0.000 0.215 226 P C 1.268 178.719 177.300 0.253 0.000 1.153 226 P CA 1.256 64.468 63.100 0.186 0.000 0.853 226 P CB 0.420 32.184 31.700 0.108 0.000 0.788 227 E N 0.068 120.404 120.200 0.227 0.000 2.047 227 E HA -0.078 4.272 4.350 0.000 0.000 0.191 227 E C 2.376 179.170 176.600 0.323 0.000 0.987 227 E CA 0.766 57.327 56.400 0.269 0.000 0.799 227 E CB -0.855 28.995 29.700 0.251 0.000 0.752 227 E HN 0.356 nan 8.360 nan 0.000 0.449 228 I N 0.500 121.277 120.570 0.345 0.000 2.264 228 I HA -0.269 3.902 4.170 0.000 0.000 0.248 228 I C 2.352 178.590 176.117 0.202 0.000 1.111 228 I CA 0.923 62.428 61.300 0.341 0.000 1.382 228 I CB -0.271 37.955 38.000 0.377 0.000 1.060 228 I HN -0.004 nan 8.210 nan 0.000 0.418 229 F N 2.046 122.028 119.950 0.052 0.000 2.102 229 F HA -0.236 4.291 4.527 0.000 0.000 0.298 229 F C 2.440 178.182 175.800 -0.096 0.000 1.105 229 F CA 1.752 59.679 58.000 -0.122 0.000 1.239 229 F CB -0.243 38.721 39.000 -0.061 0.000 0.991 229 F HN -0.147 nan 8.300 nan 0.000 0.474 230 K N -1.086 119.343 120.400 0.048 0.000 2.063 230 K HA -0.263 4.057 4.320 0.000 0.000 0.208 230 K C 2.040 178.538 176.600 -0.171 0.000 1.048 230 K CA 1.930 58.187 56.287 -0.050 0.000 0.928 230 K CB -0.778 31.775 32.500 0.089 0.000 0.713 230 K HN 0.389 nan 8.250 nan 0.000 0.442 231 Y N 1.872 122.010 120.300 -0.270 0.000 2.114 231 Y HA -0.202 4.349 4.550 0.001 0.000 0.284 231 Y C 1.848 177.521 175.900 -0.378 0.000 1.143 231 Y CA 1.384 59.225 58.100 -0.430 0.000 1.135 231 Y CB -0.319 37.615 38.460 -0.876 0.000 0.980 231 Y HN -0.073 nan 8.280 nan 0.000 0.499 232 L N -0.013 120.979 121.223 -0.385 0.000 2.042 232 L HA -0.282 4.058 4.340 0.000 0.000 0.210 232 L C 2.552 179.105 176.870 -0.529 0.000 1.076 232 L CA 1.655 56.227 54.840 -0.446 0.000 0.749 232 L CB -0.673 41.167 42.059 -0.365 0.000 0.893 232 L HN 0.326 nan 8.230 nan 0.000 0.432 233 Q N -0.077 119.359 119.800 -0.606 0.000 2.226 233 Q HA -0.200 4.141 4.340 0.000 0.000 0.204 233 Q C 2.140 177.911 176.000 -0.381 0.000 0.975 233 Q CA 1.217 56.712 55.803 -0.513 0.000 0.866 233 Q CB 0.046 28.441 28.738 -0.572 0.000 0.915 233 Q HN 0.530 nan 8.270 nan 0.000 0.440 234 K N 0.047 120.202 120.400 -0.408 0.000 2.076 234 K HA -0.068 4.252 4.320 0.000 0.000 0.204 234 K C 2.115 178.475 176.600 -0.400 0.000 1.051 234 K CA 1.365 57.442 56.287 -0.349 0.000 0.949 234 K CB 0.106 32.415 32.500 -0.319 0.000 0.726 234 K HN 0.139 nan 8.250 nan 0.000 0.443 235 V N -1.296 118.271 119.914 -0.579 0.000 3.235 235 V HA -0.035 4.085 4.120 0.000 0.000 0.259 235 V C 1.898 177.720 176.094 -0.454 0.000 1.133 235 V CA 0.587 62.542 62.300 -0.574 0.000 1.128 235 V CB -0.429 30.877 31.823 -0.861 0.000 0.757 235 V HN 0.080 nan 8.190 nan 0.000 0.469 236 I N 1.737 122.076 120.570 -0.386 0.000 2.113 236 I HA -0.060 4.110 4.170 0.000 0.000 0.238 236 I C 0.623 176.627 176.117 -0.189 0.000 1.070 236 I CA 1.937 63.083 61.300 -0.257 0.000 1.332 236 I CB -2.329 35.548 38.000 -0.204 0.000 1.044 236 I HN 0.335 nan 8.210 nan 0.000 0.402 237 P HA -0.208 nan 4.420 nan 0.000 0.216 237 P C 1.354 178.580 177.300 -0.124 0.000 1.150 237 P CA 1.906 64.928 63.100 -0.131 0.000 0.843 237 P CB -0.193 31.432 31.700 -0.126 0.000 0.787 238 E N -0.282 119.825 120.200 -0.154 0.000 2.028 238 E HA -0.191 4.160 4.350 0.000 0.000 0.190 238 E C 2.261 178.786 176.600 -0.126 0.000 0.984 238 E CA 0.620 56.939 56.400 -0.135 0.000 0.800 238 E CB -0.905 28.702 29.700 -0.155 0.000 0.758 238 E HN 0.019 nan 8.360 nan 0.000 0.448 239 Q N 0.998 120.699 119.800 -0.165 0.000 2.096 239 Q HA -0.166 4.175 4.340 0.000 0.000 0.204 239 Q C 2.192 178.154 176.000 -0.063 0.000 0.982 239 Q CA 1.713 57.439 55.803 -0.127 0.000 0.850 239 Q CB -0.468 28.157 28.738 -0.189 0.000 0.901 239 Q HN 0.356 nan 8.270 nan 0.000 0.422 240 R N 0.391 120.853 120.500 -0.064 0.000 2.096 240 R HA -0.171 4.169 4.340 0.000 0.000 0.240 240 R C 1.893 178.171 176.300 -0.036 0.000 1.139 240 R CA 1.761 57.838 56.100 -0.038 0.000 0.952 240 R CB 0.017 30.291 30.300 -0.043 0.000 0.854 240 R HN 0.349 nan 8.270 nan 0.000 0.436 241 Q N -0.293 119.480 119.800 -0.046 0.000 2.451 241 Q HA 0.057 4.397 4.340 0.000 0.000 0.206 241 Q C 0.330 176.308 176.000 -0.037 0.000 0.947 241 Q CA 0.018 55.797 55.803 -0.040 0.000 0.937 241 Q CB 0.562 29.273 28.738 -0.045 0.000 1.025 241 Q HN 0.095 nan 8.270 nan 0.000 0.511 242 S N 1.404 117.080 115.700 -0.040 0.000 2.584 242 S HA 0.027 4.497 4.470 0.000 0.000 0.273 242 S C 0.356 174.944 174.600 -0.020 0.000 1.311 242 S CA -0.627 57.553 58.200 -0.034 0.000 1.034 242 S CB 0.666 63.840 63.200 -0.043 0.000 0.939 242 S HN 0.312 nan 8.310 nan 0.000 0.513 243 D N 2.109 122.498 120.400 -0.017 0.000 2.402 243 D HA 0.170 4.811 4.640 0.000 0.000 0.216 243 D C -0.272 176.025 176.300 -0.006 0.000 1.128 243 D CA -0.217 53.777 54.000 -0.011 0.000 0.833 243 D CB 0.252 41.046 40.800 -0.011 0.000 0.971 243 D HN 0.181 nan 8.370 nan 0.000 0.503 244 K N 0.422 120.818 120.400 -0.006 0.000 2.267 244 K HA 0.476 4.796 4.320 0.000 0.000 0.246 244 K C -0.191 176.418 176.600 0.016 0.000 0.954 244 K CA -0.729 55.559 56.287 0.002 0.000 0.824 244 K CB 2.239 34.736 32.500 -0.005 0.000 1.167 244 K HN -0.158 nan 8.250 nan 0.000 0.431 245 S N 0.989 116.705 115.700 0.028 0.000 2.616 245 S HA 0.353 4.823 4.470 0.000 0.000 0.277 245 S C -0.250 174.401 174.600 0.085 0.000 1.234 245 S CA -0.573 57.657 58.200 0.050 0.000 1.028 245 S CB 1.069 64.278 63.200 0.014 0.000 0.988 245 S HN 0.441 nan 8.310 nan 0.000 0.522 246 K N 2.008 122.503 120.400 0.158 0.000 2.443 246 K HA 0.565 4.886 4.320 0.000 0.000 0.252 246 K C -1.702 175.094 176.600 0.327 0.000 0.933 246 K CA -0.617 55.787 56.287 0.195 0.000 0.792 246 K CB 1.152 33.714 32.500 0.103 0.000 1.185 246 K HN 0.584 nan 8.250 nan 0.000 0.425 247 L N 4.875 126.266 121.223 0.280 0.000 2.329 247 L HA 0.658 4.998 4.340 0.000 0.000 0.279 247 L C -1.546 175.499 176.870 0.293 0.000 1.014 247 L CA -0.731 54.269 54.840 0.267 0.000 0.814 247 L CB 1.692 43.828 42.059 0.128 0.000 1.257 247 L HN 0.475 nan 8.230 nan 0.000 0.424 248 V N 4.722 124.830 119.914 0.323 0.000 2.888 248 V HA 0.454 4.574 4.120 0.000 0.000 0.309 248 V C -0.597 175.547 176.094 0.082 0.000 1.114 248 V CA -0.725 61.688 62.300 0.189 0.000 0.940 248 V CB 2.122 34.022 31.823 0.127 0.000 1.021 248 V HN 0.471 nan 8.190 nan 0.000 0.426 249 V N 4.012 123.996 119.914 0.116 0.000 2.472 249 V HA 0.603 4.724 4.120 0.000 0.000 0.290 249 V C -0.752 175.421 176.094 0.133 0.000 1.037 249 V CA -0.359 62.067 62.300 0.211 0.000 0.908 249 V CB 1.418 33.480 31.823 0.397 0.000 0.985 249 V HN 0.674 nan 8.190 nan 0.000 0.454 250 F N 1.951 122.145 119.950 0.407 0.000 2.546 250 F HA 0.528 5.056 4.527 0.000 0.000 0.320 250 F C 0.083 176.096 175.800 0.356 0.000 1.076 250 F CA -0.674 57.551 58.000 0.374 0.000 0.928 250 F CB 1.945 41.088 39.000 0.239 0.000 1.189 250 F HN 0.385 nan 8.300 nan 0.000 0.465 251 D N 1.774 122.512 120.400 0.563 0.000 2.408 251 D HA 0.394 5.034 4.640 0.000 0.000 0.261 251 D C 0.564 177.028 176.300 0.274 0.000 1.190 251 D CA -0.100 54.139 54.000 0.398 0.000 0.910 251 D CB 1.633 42.744 40.800 0.517 0.000 1.097 251 D HN 0.607 nan 8.370 nan 0.000 0.522 252 A N 3.267 126.212 122.820 0.208 0.000 1.865 252 A HA -0.223 4.098 4.320 0.000 0.000 0.217 252 A C 1.815 179.462 177.584 0.105 0.000 1.191 252 A CA 1.816 53.935 52.037 0.138 0.000 0.623 252 A CB -0.365 18.673 19.000 0.063 0.000 0.826 252 A HN 0.558 nan 8.150 nan 0.000 0.444 253 D N -0.629 119.823 120.400 0.087 0.000 2.172 253 D HA -0.156 4.485 4.640 0.000 0.000 0.196 253 D C 1.700 178.044 176.300 0.073 0.000 0.999 253 D CA 1.674 55.713 54.000 0.065 0.000 0.856 253 D CB -0.057 40.775 40.800 0.053 0.000 0.934 253 D HN 0.543 nan 8.370 nan 0.000 0.453 254 K N -0.642 119.818 120.400 0.100 0.000 2.358 254 K HA 0.057 4.377 4.320 0.000 0.000 0.197 254 K C -0.020 176.623 176.600 0.071 0.000 1.025 254 K CA 0.417 56.755 56.287 0.086 0.000 1.104 254 K CB 0.706 33.274 32.500 0.113 0.000 0.855 254 K HN -0.052 nan 8.250 nan 0.000 0.531 255 D N 1.905 122.367 120.400 0.103 0.000 2.705 255 D HA -0.144 4.496 4.640 0.000 0.000 0.240 255 D C -1.052 175.290 176.300 0.071 0.000 1.137 255 D CA 0.912 54.988 54.000 0.126 0.000 0.677 255 D CB -0.494 40.373 40.800 0.112 0.000 1.049 255 D HN 0.004 nan 8.370 nan 0.000 0.427 256 K N 0.643 121.046 120.400 0.006 0.000 2.328 256 K HA 0.744 5.064 4.320 0.000 0.000 0.246 256 K C 0.105 176.470 176.600 -0.391 0.000 0.955 256 K CA -0.781 55.279 56.287 -0.378 0.000 0.817 256 K CB 1.546 33.692 32.500 -0.590 0.000 1.208 256 K HN 0.180 nan 8.250 nan 0.000 0.432 257 F N -1.554 117.888 119.950 -0.846 0.000 2.619 257 F HA 0.643 5.171 4.527 0.001 0.000 0.308 257 F C -1.625 173.671 175.800 -0.840 0.000 1.097 257 F CA -1.127 56.443 58.000 -0.716 0.000 0.953 257 F CB 1.386 39.978 39.000 -0.680 0.000 1.287 257 F HN 0.340 nan 8.300 nan 0.000 0.446 258 W N 2.813 124.110 121.300 -0.005 0.000 2.647 258 W HA 0.360 5.020 4.660 -0.000 0.000 0.328 258 W C -0.857 175.788 176.519 0.210 0.000 1.018 258 W CA -0.549 56.852 57.345 0.093 0.000 1.245 258 W CB 2.145 31.700 29.460 0.158 0.000 1.356 258 W HN 0.750 nan 8.180 nan 0.000 0.443 259 E N 2.767 123.164 120.200 0.329 0.000 2.227 259 E HA 0.079 4.429 4.350 0.000 0.000 0.282 259 E C -1.034 175.598 176.600 0.053 0.000 1.015 259 E CA -0.622 55.903 56.400 0.208 0.000 0.823 259 E CB 1.175 30.978 29.700 0.173 0.000 1.081 259 E HN 0.345 nan 8.360 nan 0.000 0.396 260 Y N 3.760 123.856 120.300 -0.340 0.000 2.442 260 Y HA 0.065 4.615 4.550 0.000 0.000 0.330 260 Y C -0.027 175.643 175.900 -0.384 0.000 1.129 260 Y CA 0.232 57.794 58.100 -0.898 0.000 1.365 260 Y CB 0.863 38.849 38.460 -0.789 0.000 1.233 260 Y HN 0.602 nan 8.280 nan 0.000 0.529 261 E N 4.259 123.950 120.200 -0.848 0.000 2.585 261 E HA 0.217 4.567 4.350 0.000 0.000 0.206 261 E C 0.484 176.635 176.600 -0.748 0.000 1.007 261 E CA -0.182 55.864 56.400 -0.590 0.000 1.028 261 E CB 0.382 29.916 29.700 -0.276 0.000 1.087 261 E HN 0.862 nan 8.360 nan 0.000 0.455 262 G N 0.766 108.630 108.800 -1.559 0.000 2.599 262 G HA2 0.005 3.965 3.960 0.000 0.000 0.264 262 G HA3 0.005 3.965 3.960 0.000 0.000 0.264 262 G C 0.570 175.231 174.900 -0.397 0.000 1.200 262 G CA -0.440 44.120 45.100 -0.901 0.000 0.896 262 G HN 0.075 nan 8.290 nan 0.000 0.536 263 N N -0.838 117.786 118.700 -0.128 0.000 2.336 263 N HA 0.062 4.802 4.740 0.000 0.000 0.189 263 N C 0.472 176.000 175.510 0.029 0.000 1.113 263 N CA 0.662 53.684 53.050 -0.048 0.000 0.858 263 N CB 0.437 38.906 38.487 -0.030 0.000 0.970 263 N HN 0.584 nan 8.380 nan 0.000 0.471 264 S N -0.793 114.975 115.700 0.112 0.000 2.567 264 S HA 0.437 4.908 4.470 0.000 0.000 0.270 264 S C -1.113 173.622 174.600 0.224 0.000 1.152 264 S CA -0.824 57.457 58.200 0.135 0.000 0.835 264 S CB 1.022 64.277 63.200 0.091 0.000 1.115 264 S HN -0.122 nan 8.310 nan 0.000 0.459 265 I N 3.643 124.296 120.570 0.138 0.000 2.278 265 I HA 0.354 4.525 4.170 0.000 0.000 0.296 265 I C -0.011 176.157 176.117 0.084 0.000 1.121 265 I CA 0.145 61.497 61.300 0.087 0.000 1.267 265 I CB -0.561 37.455 38.000 0.026 0.000 1.447 265 I HN 0.762 nan 8.210 nan 0.000 0.509 266 N N 3.595 122.353 118.700 0.098 0.000 2.229 266 N HA 0.418 5.159 4.740 0.000 0.000 0.298 266 N C 0.291 175.871 175.510 0.117 0.000 1.114 266 N CA -0.984 52.128 53.050 0.104 0.000 0.776 266 N CB 1.412 39.967 38.487 0.112 0.000 1.501 266 N HN 0.127 nan 8.380 nan 0.000 0.474 267 K N 0.478 120.950 120.400 0.121 0.000 2.020 267 K HA -0.216 4.104 4.320 0.000 0.000 0.212 267 K C 1.212 177.941 176.600 0.215 0.000 1.050 267 K CA 1.490 57.870 56.287 0.155 0.000 0.929 267 K CB -0.307 32.266 32.500 0.121 0.000 0.714 267 K HN 0.534 nan 8.250 nan 0.000 0.443 268 N N 1.123 119.938 118.700 0.191 0.000 2.025 268 N HA -0.172 4.569 4.740 0.000 0.000 0.194 268 N C 1.397 177.148 175.510 0.401 0.000 1.044 268 N CA 1.727 54.940 53.050 0.271 0.000 0.851 268 N CB -0.210 38.383 38.487 0.176 0.000 1.036 268 N HN 0.178 nan 8.380 nan 0.000 0.422 269 D N 0.752 121.336 120.400 0.307 0.000 2.117 269 D HA -0.053 4.587 4.640 0.000 0.000 0.198 269 D C 2.141 178.643 176.300 0.337 0.000 0.982 269 D CA 0.499 54.706 54.000 0.345 0.000 0.828 269 D CB -0.267 40.756 40.800 0.372 0.000 0.967 269 D HN 0.363 nan 8.370 nan 0.000 0.464 270 I N 0.657 121.319 120.570 0.154 0.000 2.252 270 I HA -0.218 3.953 4.170 0.000 0.000 0.245 270 I C 2.337 178.604 176.117 0.250 0.000 1.102 270 I CA 0.763 62.068 61.300 0.009 0.000 1.385 270 I CB -0.083 37.838 38.000 -0.133 0.000 1.064 270 I HN -0.122 nan 8.210 nan 0.000 0.414 271 S N 0.305 116.255 115.700 0.417 0.000 2.382 271 S HA -0.217 4.253 4.470 0.000 0.000 0.228 271 S C 1.997 176.883 174.600 0.477 0.000 1.027 271 S CA 1.323 59.935 58.200 0.685 0.000 0.991 271 S CB -0.180 63.492 63.200 0.785 0.000 0.823 271 S HN 0.337 nan 8.310 nan 0.000 0.469 272 K N 0.326 120.907 120.400 0.301 0.000 2.025 272 K HA -0.128 4.192 4.320 0.000 0.000 0.207 272 K C 1.949 178.570 176.600 0.035 0.000 1.049 272 K CA 1.354 57.577 56.287 -0.106 0.000 0.933 272 K CB -0.330 32.140 32.500 -0.050 0.000 0.714 272 K HN 0.326 nan 8.250 nan 0.000 0.438 273 F N 1.979 121.951 119.950 0.038 0.000 2.065 273 F HA -0.225 4.302 4.527 0.001 0.000 0.298 273 F C 1.652 177.405 175.800 -0.079 0.000 1.112 273 F CA 1.601 59.616 58.000 0.026 0.000 1.212 273 F CB -0.399 38.702 39.000 0.168 0.000 0.975 273 F HN -0.011 nan 8.300 nan 0.000 0.476 274 L N -0.096 120.928 121.223 -0.332 0.000 2.056 274 L HA -0.169 4.171 4.340 0.000 0.000 0.207 274 L C 2.768 179.503 176.870 -0.226 0.000 1.078 274 L CA 1.609 56.125 54.840 -0.540 0.000 0.749 274 L CB -0.756 40.638 42.059 -1.108 0.000 0.901 274 L HN 0.146 nan 8.230 nan 0.000 0.433 275 R N 0.380 120.879 120.500 -0.001 0.000 2.070 275 R HA -0.179 4.161 4.340 0.000 0.000 0.233 275 R C 1.887 178.160 176.300 -0.045 0.000 1.137 275 R CA 2.083 58.269 56.100 0.144 0.000 0.945 275 R CB -0.136 30.243 30.300 0.131 0.000 0.845 275 R HN 0.293 nan 8.270 nan 0.000 0.430 276 D N -0.522 119.789 120.400 -0.149 0.000 2.117 276 D HA -0.094 4.546 4.640 0.000 0.000 0.198 276 D C 1.822 177.947 176.300 -0.291 0.000 0.982 276 D CA 1.615 55.510 54.000 -0.176 0.000 0.828 276 D CB -0.413 40.300 40.800 -0.143 0.000 0.967 276 D HN 0.276 nan 8.370 nan 0.000 0.464 277 T N -0.095 114.145 114.554 -0.523 0.000 2.777 277 T HA -0.080 4.270 4.350 0.000 0.000 0.266 277 T C 1.317 175.387 174.700 -1.050 0.000 1.040 277 T CA 0.843 62.391 62.100 -0.919 0.000 1.141 277 T CB -0.197 67.716 68.868 -1.591 0.000 0.868 277 T HN 0.145 nan 8.240 nan 0.000 0.444 278 F N 0.809 120.536 119.950 -0.372 0.000 2.653 278 F HA 0.345 4.872 4.527 -0.000 0.000 0.304 278 F C 1.028 176.742 175.800 -0.144 0.000 1.092 278 F CA -0.489 57.339 58.000 -0.287 0.000 1.279 278 F CB -0.065 38.774 39.000 -0.268 0.000 1.044 278 F HN -0.133 nan 8.300 nan 0.000 0.564 279 S N 1.458 117.159 115.700 0.002 0.000 3.614 279 S HA -0.203 4.267 4.470 0.000 0.000 0.360 279 S C -0.117 174.543 174.600 0.099 0.000 1.023 279 S CA 0.327 58.546 58.200 0.031 0.000 1.114 279 S CB -2.129 61.072 63.200 0.002 0.000 0.907 279 S HN 0.365 nan 8.310 nan 0.000 0.470 280 I N 0.676 121.363 120.570 0.194 0.000 2.545 280 I HA 0.337 4.507 4.170 0.000 0.000 0.292 280 I C 0.282 176.641 176.117 0.403 0.000 1.040 280 I CA -0.560 60.908 61.300 0.280 0.000 1.068 280 I CB 2.256 40.467 38.000 0.352 0.000 1.251 280 I HN 0.008 nan 8.210 nan 0.000 0.424 281 T N 6.654 121.360 114.554 0.254 0.000 2.767 281 T HA 0.344 4.694 4.350 0.000 0.000 0.288 281 T C -2.379 172.283 174.700 -0.063 0.000 0.963 281 T CA -1.175 61.006 62.100 0.134 0.000 1.019 281 T CB 1.151 70.057 68.868 0.064 0.000 0.923 281 T HN 0.370 nan 8.240 nan 0.000 0.468 282 P HA 0.197 nan 4.420 nan 0.000 0.272 282 P C 0.320 177.378 177.300 -0.404 0.000 1.223 282 P CA -0.417 62.100 63.100 -0.971 0.000 0.784 282 P CB 0.958 31.747 31.700 -1.518 0.000 0.923 283 N N 0.443 118.951 118.700 -0.320 0.000 2.333 283 N HA -0.011 4.729 4.740 0.000 0.000 0.178 283 N C 0.437 175.869 175.510 -0.131 0.000 1.018 283 N CA 0.990 53.948 53.050 -0.153 0.000 0.882 283 N CB 0.486 38.920 38.487 -0.088 0.000 0.984 283 N HN 0.590 nan 8.380 nan 0.000 0.434 284 E N -1.261 118.836 120.200 -0.171 0.000 2.446 284 E HA 0.526 4.876 4.350 0.000 0.000 0.276 284 E C -0.082 176.452 176.600 -0.111 0.000 0.969 284 E CA -0.778 55.571 56.400 -0.085 0.000 0.800 284 E CB 2.659 32.405 29.700 0.078 0.000 1.341 284 E HN 0.102 nan 8.360 nan 0.000 0.460 285 G N 0.926 109.680 108.800 -0.076 0.000 2.632 285 G HA2 -0.183 3.777 3.960 0.000 0.000 0.224 285 G HA3 -0.183 3.777 3.960 0.000 0.000 0.224 285 G C -2.727 172.111 174.900 -0.103 0.000 1.341 285 G CA -1.063 44.004 45.100 -0.055 0.000 0.880 285 G HN 0.385 nan 8.290 nan 0.000 0.566 286 P HA 0.390 nan 4.420 nan 0.000 0.262 286 P C 0.418 177.620 177.300 -0.163 0.000 1.182 286 P CA 1.012 63.934 63.100 -0.297 0.000 0.761 286 P CB -0.298 31.246 31.700 -0.260 0.000 0.795 287 F N -0.572 119.384 119.950 0.011 0.000 2.884 287 F HA -0.264 4.264 4.527 0.001 0.000 0.294 287 F C 0.745 176.524 175.800 -0.034 0.000 0.723 287 F CA 0.774 58.781 58.000 0.013 0.000 1.294 287 F CB -2.428 36.612 39.000 0.066 0.000 1.551 287 F HN 0.288 nan 8.300 nan 0.000 0.363 288 S N -0.214 115.495 115.700 0.016 0.000 2.651 288 S HA 0.580 5.051 4.470 0.000 0.000 0.291 288 S C 0.935 175.525 174.600 -0.017 0.000 1.141 288 S CA -0.455 57.725 58.200 -0.032 0.000 1.027 288 S CB 2.380 65.517 63.200 -0.104 0.000 1.043 288 S HN 0.342 nan 8.310 nan 0.000 0.530 289 R N 0.438 120.929 120.500 -0.014 0.000 2.092 289 R HA -0.096 4.245 4.340 0.000 0.000 0.231 289 R C 2.337 178.638 176.300 0.002 0.000 1.119 289 R CA 1.319 57.417 56.100 -0.004 0.000 0.970 289 R CB -0.325 29.969 30.300 -0.010 0.000 0.864 289 R HN 0.772 nan 8.270 nan 0.000 0.440 290 R N 0.981 121.473 120.500 -0.014 0.000 2.103 290 R HA -0.126 4.214 4.340 0.000 0.000 0.242 290 R C 2.133 178.441 176.300 0.014 0.000 1.142 290 R CA 2.467 58.571 56.100 0.007 0.000 0.960 290 R CB -0.602 29.681 30.300 -0.029 0.000 0.858 290 R HN 0.368 nan 8.270 nan 0.000 0.439 291 S N -0.112 115.562 115.700 -0.042 0.000 2.419 291 S HA -0.173 4.297 4.470 0.000 0.000 0.235 291 S C 1.616 176.192 174.600 -0.040 0.000 1.019 291 S CA 1.348 59.504 58.200 -0.074 0.000 0.982 291 S CB -0.361 62.771 63.200 -0.113 0.000 0.789 291 S HN 0.588 nan 8.310 nan 0.000 0.490 292 E N 0.204 120.406 120.200 0.003 0.000 2.047 292 E HA -0.128 4.222 4.350 0.000 0.000 0.191 292 E C 1.881 178.532 176.600 0.084 0.000 0.987 292 E CA 1.306 57.722 56.400 0.026 0.000 0.799 292 E CB -0.404 29.313 29.700 0.027 0.000 0.752 292 E HN 0.687 nan 8.360 nan 0.000 0.449 293 Y N 1.902 122.194 120.300 -0.013 0.000 2.165 293 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 293 Y C 1.984 177.913 175.900 0.048 0.000 1.155 293 Y CA 1.223 59.341 58.100 0.031 0.000 1.164 293 Y CB -0.105 38.352 38.460 -0.005 0.000 0.978 293 Y HN -0.038 nan 8.280 nan 0.000 0.513 294 I N 0.464 120.951 120.570 -0.139 0.000 2.315 294 I HA -0.223 3.947 4.170 0.000 0.000 0.248 294 I C 2.650 178.641 176.117 -0.211 0.000 1.117 294 I CA 1.362 62.501 61.300 -0.269 0.000 1.404 294 I CB -2.030 35.850 38.000 -0.199 0.000 1.071 294 I HN 0.356 nan 8.210 nan 0.000 0.419 295 A N 0.156 122.907 122.820 -0.115 0.000 1.933 295 A HA -0.271 4.049 4.320 0.000 0.000 0.218 295 A C 2.354 179.899 177.584 -0.065 0.000 1.175 295 A CA 1.355 53.339 52.037 -0.088 0.000 0.628 295 A CB -1.021 17.950 19.000 -0.049 0.000 0.814 295 A HN 0.455 nan 8.150 nan 0.000 0.444 296 Y N 0.689 120.889 120.300 -0.168 0.000 2.145 296 Y HA -0.143 4.407 4.550 0.001 0.000 0.286 296 Y C 1.906 177.685 175.900 -0.202 0.000 1.145 296 Y CA 1.699 59.707 58.100 -0.153 0.000 1.148 296 Y CB -0.409 37.979 38.460 -0.118 0.000 0.981 296 Y HN 0.208 nan 8.280 nan 0.000 0.507 297 L N -0.077 120.872 121.223 -0.458 0.000 2.131 297 L HA -0.225 4.115 4.340 0.000 0.000 0.210 297 L C 2.386 179.041 176.870 -0.358 0.000 1.092 297 L CA 1.603 56.132 54.840 -0.518 0.000 0.759 297 L CB -0.513 41.234 42.059 -0.521 0.000 0.903 297 L HN 0.194 nan 8.230 nan 0.000 0.435 298 K N -0.452 119.782 120.400 -0.277 0.000 2.031 298 K HA -0.085 4.235 4.320 0.000 0.000 0.205 298 K C 1.703 178.195 176.600 -0.179 0.000 1.049 298 K CA 1.917 58.081 56.287 -0.205 0.000 0.939 298 K CB 0.003 32.393 32.500 -0.183 0.000 0.717 298 K HN 0.395 nan 8.250 nan 0.000 0.438 299 T N -3.261 111.188 114.554 -0.174 0.000 3.087 299 T HA 0.336 4.687 4.350 0.000 0.000 0.283 299 T C 0.547 175.173 174.700 -0.123 0.000 0.956 299 T CA 0.039 62.059 62.100 -0.132 0.000 0.894 299 T CB 0.847 69.653 68.868 -0.102 0.000 1.160 299 T HN 0.365 nan 8.240 nan 0.000 0.532 300 G N 0.000 108.688 108.800 -0.187 0.000 5.446 300 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 300 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 300 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 300 G HN 0.000 nan 8.290 nan 0.000 0.925