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 1kwf_1_A DATA FIRST_RESID 33 DATA SEQUENCE AGVPFNTKYP YGPTSIADNQ SEVTAMLKAE WEDWKSKRIT SNGAGGYKRV DATA SEQUENCE QRDASTNYDT VSQGMGYGLL LAVCFNEQAL FDDLYRYVKS HFNGNGLMHW DATA SEQUENCE HIDANNNVTS HDGGDGAATD ADEDIALALI FADKLWGSSG AINYGQEART DATA SEQUENCE LINNLYNHCV EHGSYVLKPG DRWGGSSVTN PSYFAPAWYK VYAQYTGDTR DATA SEQUENCE WNQVADKCYQ IVEEVKKYNN GTGLVPDWCT ASGTPASGQS YDYKYDATRY DATA SEQUENCE GWRTAVDYSW FGDQRAKANC DMLTKFFARD GAKGIVDGYT IQGSKISNNH DATA SEQUENCE NASFIGPVAA ASMTGYDLNF AKELYRETVA VKDSEYYGYY GNSLRLLTLL DATA SEQUENCE YITGNFPNPL SDL 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.372 177.584 -0.353 0.000 1.274 33 A CA 0.000 51.932 52.037 -0.175 0.000 0.836 33 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 34 G N -0.330 108.034 108.800 -0.725 0.000 2.593 34 G HA2 0.217 4.174 3.960 -0.006 0.000 0.237 34 G HA3 0.217 4.174 3.960 -0.006 0.000 0.237 34 G C 0.098 174.277 174.900 -1.202 0.000 1.312 34 G CA -0.270 44.057 45.100 -1.289 0.000 0.896 34 G HN 2.042 nan 8.290 nan 0.000 0.574 35 V N 3.580 122.931 119.914 -0.938 0.000 2.584 35 V HA 0.297 4.413 4.120 -0.006 0.000 0.303 35 V C -0.908 175.011 176.094 -0.292 0.000 1.035 35 V CA 0.471 62.450 62.300 -0.536 0.000 1.172 35 V CB 0.639 32.140 31.823 -0.537 0.000 0.896 35 V HN 0.737 nan 8.190 nan 0.000 0.486 36 P HA 0.224 nan 4.420 nan 0.000 0.282 36 P C 0.346 177.547 177.300 -0.166 0.000 1.262 36 P CA -0.243 62.776 63.100 -0.134 0.000 0.773 36 P CB 0.706 32.369 31.700 -0.061 0.000 0.879 37 F N 1.626 121.488 119.950 -0.146 0.000 2.234 37 F HA -0.137 4.386 4.527 -0.006 0.000 0.299 37 F C 1.419 177.135 175.800 -0.140 0.000 1.087 37 F CA 1.054 58.964 58.000 -0.150 0.000 1.340 37 F CB -0.446 38.455 39.000 -0.165 0.000 1.031 37 F HN 0.318 nan 8.300 nan 0.000 0.500 38 N N -0.383 118.339 118.700 0.037 0.000 2.800 38 N HA -0.162 4.575 4.740 -0.006 0.000 0.250 38 N C 0.066 175.535 175.510 -0.069 0.000 1.078 38 N CA 1.190 54.220 53.050 -0.034 0.000 0.804 38 N CB -2.210 36.252 38.487 -0.041 0.000 1.135 38 N HN 0.404 nan 8.380 nan 0.000 0.565 39 T N -1.815 112.682 114.554 -0.094 0.000 2.874 39 T HA 0.547 4.893 4.350 -0.006 0.000 0.281 39 T C 0.277 174.817 174.700 -0.267 0.000 0.994 39 T CA -0.475 61.518 62.100 -0.178 0.000 1.015 39 T CB 2.215 70.948 68.868 -0.224 0.000 1.028 39 T HN 0.042 nan 8.240 nan 0.000 0.523 40 K N 1.154 121.400 120.400 -0.257 0.000 2.413 40 K HA 0.297 4.614 4.320 -0.006 0.000 0.257 40 K C -0.911 175.553 176.600 -0.228 0.000 0.946 40 K CA -0.602 55.532 56.287 -0.256 0.000 0.823 40 K CB 1.493 33.898 32.500 -0.158 0.000 1.109 40 K HN 0.624 nan 8.250 nan 0.000 0.427 41 Y N 2.966 123.228 120.300 -0.064 0.000 2.597 41 Y HA -0.047 4.499 4.550 -0.006 0.000 0.336 41 Y C -0.822 175.002 175.900 -0.127 0.000 1.216 41 Y CA -1.381 56.692 58.100 -0.044 0.000 1.463 41 Y CB 0.286 38.785 38.460 0.065 0.000 1.303 41 Y HN 0.516 nan 8.280 nan 0.000 0.576 42 P HA -0.094 nan 4.420 nan 0.000 0.229 42 P C -0.923 175.955 177.300 -0.703 0.000 1.160 42 P CA 1.337 64.219 63.100 -0.363 0.000 0.777 42 P CB 0.291 31.750 31.700 -0.401 0.000 0.814 43 Y N -0.701 119.545 120.300 -0.089 0.000 2.512 43 Y HA 0.531 5.077 4.550 -0.006 0.000 0.348 43 Y C 1.146 176.974 175.900 -0.119 0.000 0.990 43 Y CA -0.247 57.719 58.100 -0.223 0.000 1.033 43 Y CB 1.739 39.822 38.460 -0.630 0.000 1.259 43 Y HN 0.081 nan 8.280 nan 0.000 0.461 44 G N 2.244 111.149 108.800 0.175 0.000 2.782 44 G HA2 -0.140 3.817 3.960 -0.006 0.000 0.228 44 G HA3 -0.140 3.817 3.960 -0.006 0.000 0.228 44 G C -3.003 172.010 174.900 0.188 0.000 1.372 44 G CA -1.185 44.091 45.100 0.294 0.000 0.862 44 G HN 0.513 nan 8.290 nan 0.000 0.547 45 P HA 0.356 nan 4.420 nan 0.000 0.276 45 P C 0.743 178.152 177.300 0.181 0.000 1.244 45 P CA 0.213 63.380 63.100 0.112 0.000 0.801 45 P CB 0.947 32.686 31.700 0.065 0.000 1.006 46 T N -1.010 113.599 114.554 0.092 0.000 2.894 46 T HA 0.035 4.382 4.350 -0.006 0.000 0.258 46 T C 0.883 175.583 174.700 -0.000 0.000 1.043 46 T CA 1.069 63.184 62.100 0.024 0.000 1.141 46 T CB -0.059 68.715 68.868 -0.157 0.000 0.873 46 T HN 0.523 nan 8.240 nan 0.000 0.449 47 S N 0.051 115.726 115.700 -0.042 0.000 2.549 47 S HA 0.529 4.996 4.470 -0.006 0.000 0.280 47 S C -0.040 174.492 174.600 -0.114 0.000 1.109 47 S CA -0.922 57.222 58.200 -0.093 0.000 0.905 47 S CB 1.089 64.208 63.200 -0.136 0.000 1.081 47 S HN 0.380 nan 8.310 nan 0.000 0.477 48 I N 1.323 121.794 120.570 -0.165 0.000 3.914 48 I HA 0.646 4.813 4.170 -0.006 0.000 0.333 48 I C 0.425 176.327 176.117 -0.358 0.000 1.449 48 I CA -0.635 60.566 61.300 -0.165 0.000 1.135 48 I CB 0.004 37.960 38.000 -0.073 0.000 1.073 48 I HN 0.445 nan 8.210 nan 0.000 0.401 49 A N 0.619 123.087 122.820 -0.587 0.000 2.281 49 A HA 0.644 4.961 4.320 -0.006 0.000 0.329 49 A C -0.739 176.617 177.584 -0.380 0.000 1.122 49 A CA -0.480 50.989 52.037 -0.945 0.000 0.850 49 A CB 0.804 19.105 19.000 -1.164 0.000 1.207 49 A HN 0.258 nan 8.150 nan 0.000 0.495 50 D N 0.445 120.714 120.400 -0.219 0.000 2.326 50 D HA 0.352 4.989 4.640 -0.006 0.000 0.248 50 D C -0.800 175.462 176.300 -0.062 0.000 1.001 50 D CA 0.098 54.039 54.000 -0.098 0.000 0.961 50 D CB 0.885 41.662 40.800 -0.039 0.000 1.183 50 D HN 0.475 nan 8.370 nan 0.000 0.502 51 N N 1.629 120.305 118.700 -0.040 0.000 2.568 51 N HA -0.190 4.546 4.740 -0.006 0.000 0.277 51 N C 0.860 176.359 175.510 -0.018 0.000 1.200 51 N CA 0.355 53.394 53.050 -0.019 0.000 0.702 51 N CB -0.529 37.960 38.487 0.003 0.000 0.889 51 N HN 0.590 nan 8.380 nan 0.000 0.546 52 Q N 0.689 120.471 119.800 -0.030 0.000 2.112 52 Q HA -0.227 4.109 4.340 -0.006 0.000 0.206 52 Q C 1.930 177.928 176.000 -0.003 0.000 0.987 52 Q CA 2.252 58.038 55.803 -0.028 0.000 0.858 52 Q CB 0.059 28.776 28.738 -0.036 0.000 0.905 52 Q HN 0.724 nan 8.270 nan 0.000 0.420 53 S N -0.277 115.423 115.700 0.001 0.000 2.383 53 S HA -0.215 4.252 4.470 -0.006 0.000 0.229 53 S C 2.019 176.636 174.600 0.028 0.000 1.030 53 S CA 1.551 59.758 58.200 0.013 0.000 1.002 53 S CB -0.738 62.468 63.200 0.009 0.000 0.829 53 S HN 0.615 nan 8.310 nan 0.000 0.467 54 E N 1.251 121.470 120.200 0.031 0.000 2.106 54 E HA 0.039 4.386 4.350 -0.006 0.000 0.192 54 E C 2.211 178.853 176.600 0.069 0.000 0.984 54 E CA 1.329 57.758 56.400 0.048 0.000 0.806 54 E CB -1.335 28.395 29.700 0.050 0.000 0.750 54 E HN 0.539 nan 8.360 nan 0.000 0.458 55 V N 1.477 121.430 119.914 0.065 0.000 2.343 55 V HA -0.244 3.873 4.120 -0.006 0.000 0.247 55 V C 2.821 178.974 176.094 0.099 0.000 1.051 55 V CA 2.328 64.684 62.300 0.094 0.000 1.036 55 V CB -0.823 31.028 31.823 0.047 0.000 0.654 55 V HN 0.592 nan 8.190 nan 0.000 0.451 56 T N 0.538 115.135 114.554 0.071 0.000 2.720 56 T HA -0.183 4.164 4.350 -0.006 0.000 0.268 56 T C 2.076 176.844 174.700 0.113 0.000 1.037 56 T CA 1.700 63.850 62.100 0.082 0.000 1.144 56 T CB -0.453 68.443 68.868 0.046 0.000 0.864 56 T HN 0.575 nan 8.240 nan 0.000 0.444 57 A N 2.015 124.890 122.820 0.091 0.000 1.902 57 A HA -0.064 4.253 4.320 -0.006 0.000 0.217 57 A C 2.299 179.947 177.584 0.106 0.000 1.181 57 A CA 1.644 53.736 52.037 0.092 0.000 0.623 57 A CB -0.689 18.352 19.000 0.068 0.000 0.818 57 A HN 0.408 nan 8.150 nan 0.000 0.443 58 M N -0.074 119.591 119.600 0.108 0.000 2.086 58 M HA -0.114 4.362 4.480 -0.006 0.000 0.261 58 M C 2.007 178.392 176.300 0.142 0.000 1.067 58 M CA 1.811 57.177 55.300 0.110 0.000 1.116 58 M CB -0.875 31.793 32.600 0.114 0.000 1.348 58 M HN 0.428 nan 8.290 nan 0.000 0.407 59 L N 0.130 121.469 121.223 0.193 0.000 2.017 59 L HA -0.262 4.075 4.340 -0.006 0.000 0.208 59 L C 2.517 179.574 176.870 0.312 0.000 1.073 59 L CA 1.489 56.507 54.840 0.298 0.000 0.745 59 L CB -0.685 41.592 42.059 0.363 0.000 0.894 59 L HN 0.306 nan 8.230 nan 0.000 0.432 60 K N -0.059 120.518 120.400 0.295 0.000 2.057 60 K HA -0.144 4.172 4.320 -0.006 0.000 0.207 60 K C 2.224 178.896 176.600 0.120 0.000 1.049 60 K CA 1.365 57.791 56.287 0.231 0.000 0.931 60 K CB -0.262 32.374 32.500 0.227 0.000 0.714 60 K HN 0.295 nan 8.250 nan 0.000 0.440 61 A N 1.645 124.524 122.820 0.098 0.000 1.898 61 A HA -0.160 4.157 4.320 -0.006 0.000 0.216 61 A C 1.912 179.515 177.584 0.032 0.000 1.181 61 A CA 1.292 53.361 52.037 0.052 0.000 0.620 61 A CB -0.209 18.822 19.000 0.051 0.000 0.819 61 A HN 0.160 nan 8.150 nan 0.000 0.442 62 E N -0.806 119.430 120.200 0.059 0.000 2.106 62 E HA -0.189 4.158 4.350 -0.006 0.000 0.192 62 E C 1.850 178.482 176.600 0.053 0.000 0.984 62 E CA 0.876 57.313 56.400 0.062 0.000 0.806 62 E CB -0.441 29.310 29.700 0.086 0.000 0.750 62 E HN 0.923 nan 8.360 nan 0.000 0.458 63 W N 2.033 123.166 121.300 -0.278 0.000 2.355 63 W HA -0.179 4.478 4.660 -0.004 0.000 0.309 63 W C 1.425 177.842 176.519 -0.170 0.000 1.206 63 W CA 1.015 58.074 57.345 -0.476 0.000 1.284 63 W CB 0.170 28.760 29.460 -1.450 0.000 1.145 63 W HN -0.025 nan 8.180 nan 0.000 0.502 64 E N 0.763 120.753 120.200 -0.350 0.000 2.085 64 E HA -0.252 4.094 4.350 -0.006 0.000 0.194 64 E C 1.505 177.936 176.600 -0.282 0.000 0.994 64 E CA 1.980 58.154 56.400 -0.377 0.000 0.801 64 E CB -0.794 28.818 29.700 -0.145 0.000 0.743 64 E HN 0.408 nan 8.360 nan 0.000 0.453 65 D N -0.475 119.839 120.400 -0.144 0.000 2.097 65 D HA -0.167 4.470 4.640 -0.006 0.000 0.195 65 D C 1.803 178.053 176.300 -0.084 0.000 0.989 65 D CA 1.181 55.131 54.000 -0.083 0.000 0.827 65 D CB -0.239 40.552 40.800 -0.015 0.000 0.966 65 D HN 0.199 nan 8.370 nan 0.000 0.456 66 W N 1.531 122.692 121.300 -0.233 0.000 2.355 66 W HA -0.134 4.524 4.660 -0.004 0.000 0.309 66 W C 2.365 178.699 176.519 -0.308 0.000 1.206 66 W CA 1.813 59.043 57.345 -0.191 0.000 1.284 66 W CB -0.185 29.217 29.460 -0.097 0.000 1.145 66 W HN -0.128 nan 8.180 nan 0.000 0.502 67 K N -0.155 120.060 120.400 -0.307 0.000 2.032 67 K HA -0.242 4.075 4.320 -0.006 0.000 0.209 67 K C 2.379 178.779 176.600 -0.334 0.000 1.048 67 K CA 1.889 57.902 56.287 -0.456 0.000 0.927 67 K CB -0.713 31.264 32.500 -0.872 0.000 0.712 67 K HN 0.114 nan 8.250 nan 0.000 0.441 68 S N 0.328 115.857 115.700 -0.285 0.000 2.359 68 S HA -0.144 4.322 4.470 -0.006 0.000 0.224 68 S C 1.725 176.199 174.600 -0.209 0.000 1.035 68 S CA 1.613 59.691 58.200 -0.205 0.000 1.018 68 S CB -0.068 63.039 63.200 -0.156 0.000 0.876 68 S HN 0.346 nan 8.310 nan 0.000 0.448 69 K N -0.162 120.091 120.400 -0.245 0.000 2.116 69 K HA 0.149 4.466 4.320 -0.006 0.000 0.203 69 K C 2.420 178.843 176.600 -0.295 0.000 1.052 69 K CA 0.753 56.901 56.287 -0.231 0.000 0.952 69 K CB -0.001 32.379 32.500 -0.202 0.000 0.729 69 K HN 0.178 nan 8.250 nan 0.000 0.446 70 R N 0.029 120.227 120.500 -0.503 0.000 2.237 70 R HA 0.171 4.508 4.340 -0.006 0.000 0.195 70 R C 0.407 176.476 176.300 -0.386 0.000 0.956 70 R CA 0.275 56.018 56.100 -0.596 0.000 1.029 70 R CB 0.421 29.865 30.300 -1.427 0.000 0.972 70 R HN 0.084 nan 8.270 nan 0.000 0.493 71 I N 1.372 121.762 120.570 -0.300 0.000 2.353 71 I HA 0.222 4.388 4.170 -0.006 0.000 0.293 71 I C 0.341 176.381 176.117 -0.129 0.000 0.992 71 I CA -0.013 61.198 61.300 -0.148 0.000 1.268 71 I CB 1.501 39.466 38.000 -0.059 0.000 1.387 71 I HN -0.154 nan 8.210 nan 0.000 0.478 72 T N 2.751 117.239 114.554 -0.111 0.000 2.900 72 T HA 0.294 4.641 4.350 -0.006 0.000 0.303 72 T C 0.797 175.450 174.700 -0.078 0.000 1.142 72 T CA -0.254 61.784 62.100 -0.103 0.000 1.007 72 T CB 1.361 70.151 68.868 -0.130 0.000 1.156 72 T HN 0.679 nan 8.240 nan 0.000 0.490 73 S N 2.661 118.326 115.700 -0.057 0.000 2.501 73 S HA 0.128 4.595 4.470 -0.006 0.000 0.220 73 S C 0.704 175.277 174.600 -0.045 0.000 0.997 73 S CA -0.157 58.021 58.200 -0.036 0.000 0.919 73 S CB -0.275 62.911 63.200 -0.022 0.000 0.778 73 S HN 0.672 nan 8.310 nan 0.000 0.523 74 N N 2.525 121.186 118.700 -0.065 0.000 2.440 74 N HA 0.285 5.021 4.740 -0.006 0.000 0.265 74 N C 1.029 176.515 175.510 -0.040 0.000 1.239 74 N CA 1.269 54.283 53.050 -0.060 0.000 0.909 74 N CB 0.557 38.992 38.487 -0.087 0.000 1.066 74 N HN 0.602 nan 8.380 nan 0.000 0.474 75 G N 1.311 110.105 108.800 -0.010 0.000 2.160 75 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.251 75 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.251 75 G C 0.578 175.548 174.900 0.118 0.000 1.008 75 G CA 0.416 45.537 45.100 0.036 0.000 0.724 75 G HN 0.788 nan 8.290 nan 0.000 0.514 76 A N -0.507 122.368 122.820 0.092 0.000 2.503 76 A HA 0.668 4.984 4.320 -0.006 0.000 0.263 76 A C 2.200 179.913 177.584 0.214 0.000 1.258 76 A CA 1.366 53.529 52.037 0.210 0.000 0.936 76 A CB -0.168 18.858 19.000 0.043 0.000 1.070 76 A HN 2.326 nan 8.150 nan 0.000 0.522 77 G N -1.589 107.232 108.800 0.036 0.000 2.153 77 G HA2 0.101 4.058 3.960 -0.006 0.000 0.252 77 G HA3 0.101 4.058 3.960 -0.006 0.000 0.252 77 G C 1.486 176.070 174.900 -0.527 0.000 0.994 77 G CA 1.006 46.018 45.100 -0.147 0.000 0.698 77 G HN 2.141 nan 8.290 nan 0.000 0.521 78 G N -2.740 105.803 108.800 -0.428 0.000 2.201 78 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.212 78 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.212 78 G C 0.484 175.144 174.900 -0.400 0.000 0.994 78 G CA 0.636 45.431 45.100 -0.509 0.000 0.644 78 G HN 1.218 nan 8.290 nan 0.000 0.508 79 Y N -0.061 120.293 120.300 0.090 0.000 3.211 79 Y HA 0.790 5.337 4.550 -0.004 0.000 0.345 79 Y C 0.928 176.872 175.900 0.074 0.000 1.334 79 Y CA -1.006 57.154 58.100 0.101 0.000 0.933 79 Y CB 0.763 39.309 38.460 0.143 0.000 1.250 79 Y HN -0.038 nan 8.280 nan 0.000 0.831 80 K N 0.461 121.015 120.400 0.255 0.000 2.477 80 K HA 0.501 4.817 4.320 -0.006 0.000 0.255 80 K C -1.408 175.156 176.600 -0.059 0.000 0.952 80 K CA -1.089 55.245 56.287 0.078 0.000 0.826 80 K CB 3.142 35.700 32.500 0.096 0.000 1.331 80 K HN 0.534 nan 8.250 nan 0.000 0.437 81 R N -0.627 119.736 120.500 -0.229 0.000 2.867 81 R HA 0.555 4.892 4.340 -0.006 0.000 0.268 81 R C -1.164 175.016 176.300 -0.200 0.000 1.014 81 R CA -0.902 54.924 56.100 -0.456 0.000 0.946 81 R CB 1.049 30.742 30.300 -1.010 0.000 1.208 81 R HN 0.193 nan 8.270 nan 0.000 0.477 82 V N 2.979 122.821 119.914 -0.120 0.000 2.385 82 V HA 0.119 4.236 4.120 -0.006 0.000 0.269 82 V C 0.200 176.242 176.094 -0.088 0.000 1.043 82 V CA -0.431 61.862 62.300 -0.012 0.000 0.906 82 V CB 0.795 32.754 31.823 0.226 0.000 0.995 82 V HN 0.771 nan 8.190 nan 0.000 0.467 83 Q N 5.814 125.544 119.800 -0.117 0.000 2.230 83 Q HA 0.593 4.930 4.340 -0.006 0.000 0.248 83 Q C -0.067 175.840 176.000 -0.156 0.000 0.915 83 Q CA -0.834 54.902 55.803 -0.112 0.000 0.900 83 Q CB 1.783 30.500 28.738 -0.035 0.000 1.229 83 Q HN 0.577 nan 8.270 nan 0.000 0.439 84 R N 0.813 121.131 120.500 -0.303 0.000 2.896 84 R HA 0.121 4.458 4.340 -0.006 0.000 0.258 84 R C -0.273 175.927 176.300 -0.166 0.000 1.240 84 R CA 0.048 55.884 56.100 -0.439 0.000 1.109 84 R CB 0.063 29.990 30.300 -0.622 0.000 1.081 84 R HN 0.858 nan 8.270 nan 0.000 0.562 85 D N -1.355 118.914 120.400 -0.219 0.000 2.588 85 D HA 0.270 4.907 4.640 -0.006 0.000 0.268 85 D C 0.544 176.334 176.300 -0.849 0.000 1.176 85 D CA -0.472 53.331 54.000 -0.328 0.000 1.080 85 D CB 0.183 40.884 40.800 -0.165 0.000 1.186 85 D HN 0.387 nan 8.370 nan 0.000 0.619 86 A N -0.191 122.071 122.820 -0.929 0.000 1.978 86 A HA -0.157 4.160 4.320 -0.006 0.000 0.220 86 A C 2.020 179.041 177.584 -0.939 0.000 1.170 86 A CA 2.399 53.812 52.037 -1.041 0.000 0.636 86 A CB -1.344 17.337 19.000 -0.532 0.000 0.810 86 A HN 0.621 nan 8.150 nan 0.000 0.448 87 S N -0.566 114.445 115.700 -1.150 0.000 2.442 87 S HA -0.090 4.377 4.470 -0.006 0.000 0.236 87 S C 1.279 175.657 174.600 -0.369 0.000 1.007 87 S CA 1.710 59.386 58.200 -0.872 0.000 0.965 87 S CB -0.782 61.967 63.200 -0.752 0.000 0.773 87 S HN 0.891 nan 8.310 nan 0.000 0.504 88 T N -2.210 112.122 114.554 -0.369 0.000 3.339 88 T HA 0.410 4.756 4.350 -0.006 0.000 0.292 88 T C -0.035 174.519 174.700 -0.243 0.000 1.012 88 T CA -0.347 61.625 62.100 -0.214 0.000 0.937 88 T CB -1.205 67.584 68.868 -0.133 0.000 1.164 88 T HN 0.437 nan 8.240 nan 0.000 0.509 89 N N 1.362 119.830 118.700 -0.386 0.000 2.735 89 N HA -0.228 4.508 4.740 -0.006 0.000 0.248 89 N C -0.793 174.615 175.510 -0.171 0.000 1.083 89 N CA 0.502 53.379 53.050 -0.288 0.000 0.703 89 N CB -2.152 36.281 38.487 -0.090 0.000 1.005 89 N HN 0.675 nan 8.380 nan 0.000 0.550 90 Y N -3.363 116.865 120.300 -0.121 0.000 3.825 90 Y HA -0.317 4.231 4.550 -0.005 0.000 0.221 90 Y C 0.866 176.694 175.900 -0.119 0.000 1.195 90 Y CA 0.745 58.768 58.100 -0.128 0.000 1.699 90 Y CB -2.339 36.053 38.460 -0.113 0.000 1.531 90 Y HN 0.489 nan 8.280 nan 0.000 0.640 91 D N -0.683 119.692 120.400 -0.042 0.000 2.393 91 D HA 0.453 5.089 4.640 -0.006 0.000 0.246 91 D C 0.298 176.557 176.300 -0.069 0.000 1.275 91 D CA -0.128 53.853 54.000 -0.032 0.000 0.979 91 D CB 0.798 41.616 40.800 0.030 0.000 1.101 91 D HN 0.088 nan 8.370 nan 0.000 0.505 92 T N -0.790 113.744 114.554 -0.034 0.000 2.841 92 T HA 0.542 4.888 4.350 -0.006 0.000 0.283 92 T C -0.464 174.249 174.700 0.021 0.000 1.000 92 T CA -0.776 61.296 62.100 -0.046 0.000 0.977 92 T CB 1.351 70.204 68.868 -0.025 0.000 0.979 92 T HN 0.480 nan 8.240 nan 0.000 0.446 93 V N 0.636 120.549 119.914 -0.002 0.000 2.815 93 V HA 0.619 4.735 4.120 -0.006 0.000 0.314 93 V C 1.308 177.493 176.094 0.151 0.000 1.064 93 V CA -0.512 61.846 62.300 0.098 0.000 0.952 93 V CB 1.499 33.407 31.823 0.141 0.000 1.020 93 V HN 0.928 nan 8.190 nan 0.000 0.439 94 S N 0.759 116.594 115.700 0.224 0.000 2.400 94 S HA -0.287 4.180 4.470 -0.006 0.000 0.232 94 S C 1.689 176.381 174.600 0.152 0.000 1.025 94 S CA 1.796 60.122 58.200 0.211 0.000 0.993 94 S CB -0.701 62.656 63.200 0.261 0.000 0.808 94 S HN 1.012 nan 8.310 nan 0.000 0.478 95 Q N 1.901 121.767 119.800 0.111 0.000 2.112 95 Q HA -0.127 4.210 4.340 -0.006 0.000 0.206 95 Q C 2.205 178.067 176.000 -0.230 0.000 0.987 95 Q CA 1.928 57.671 55.803 -0.099 0.000 0.858 95 Q CB -1.053 27.645 28.738 -0.065 0.000 0.905 95 Q HN 0.667 nan 8.270 nan 0.000 0.420 96 G N 0.610 109.458 108.800 0.079 0.000 2.422 96 G HA2 -0.197 3.760 3.960 -0.006 0.000 0.218 96 G HA3 -0.197 3.760 3.960 -0.006 0.000 0.218 96 G C 1.380 176.464 174.900 0.307 0.000 1.140 96 G CA 0.783 46.072 45.100 0.316 0.000 0.775 96 G HN 0.256 nan 8.290 nan 0.000 0.545 97 M N 1.225 120.953 119.600 0.214 0.000 2.117 97 M HA 0.029 4.506 4.480 -0.006 0.000 0.262 97 M C 2.794 179.238 176.300 0.240 0.000 1.065 97 M CA 1.259 56.695 55.300 0.226 0.000 1.114 97 M CB -1.707 31.019 32.600 0.209 0.000 1.361 97 M HN 0.248 nan 8.290 nan 0.000 0.408 98 G N -0.792 108.134 108.800 0.210 0.000 2.421 98 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.216 98 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.216 98 G C 1.603 176.740 174.900 0.394 0.000 1.171 98 G CA 0.531 45.797 45.100 0.276 0.000 0.775 98 G HN 0.466 nan 8.290 nan 0.000 0.543 99 Y N 0.695 121.168 120.300 0.290 0.000 2.145 99 Y HA -0.109 4.438 4.550 -0.006 0.000 0.286 99 Y C 3.197 179.186 175.900 0.149 0.000 1.145 99 Y CA 0.217 58.439 58.100 0.204 0.000 1.148 99 Y CB -0.296 38.285 38.460 0.202 0.000 0.981 99 Y HN 0.286 nan 8.280 nan 0.000 0.507 100 G N 0.193 109.267 108.800 0.456 0.000 2.408 100 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.217 100 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.217 100 G C 1.593 176.679 174.900 0.310 0.000 1.150 100 G CA 0.717 46.083 45.100 0.444 0.000 0.776 100 G HN 0.263 nan 8.290 nan 0.000 0.542 101 L N -0.179 121.182 121.223 0.231 0.000 2.056 101 L HA 0.024 4.361 4.340 -0.006 0.000 0.207 101 L C 2.899 179.935 176.870 0.276 0.000 1.078 101 L CA 0.491 55.400 54.840 0.116 0.000 0.749 101 L CB -0.385 41.635 42.059 -0.065 0.000 0.901 101 L HN 0.175 nan 8.230 nan 0.000 0.433 102 L N -0.548 120.818 121.223 0.237 0.000 2.012 102 L HA -0.260 4.077 4.340 -0.006 0.000 0.210 102 L C 2.532 179.415 176.870 0.022 0.000 1.073 102 L CA 1.348 56.277 54.840 0.148 0.000 0.748 102 L CB -0.483 41.718 42.059 0.237 0.000 0.891 102 L HN 0.257 nan 8.230 nan 0.000 0.431 103 L N -0.583 120.642 121.223 0.003 0.000 2.017 103 L HA -0.212 4.125 4.340 -0.006 0.000 0.208 103 L C 2.891 179.623 176.870 -0.230 0.000 1.073 103 L CA 1.264 56.032 54.840 -0.120 0.000 0.745 103 L CB -0.777 41.158 42.059 -0.208 0.000 0.894 103 L HN 0.249 nan 8.230 nan 0.000 0.432 104 A N -0.631 122.186 122.820 -0.004 0.000 1.902 104 A HA -0.198 4.118 4.320 -0.006 0.000 0.217 104 A C 2.412 180.109 177.584 0.188 0.000 1.181 104 A CA 2.012 54.125 52.037 0.126 0.000 0.623 104 A CB -0.959 18.348 19.000 0.511 0.000 0.818 104 A HN 0.226 nan 8.150 nan 0.000 0.443 105 V N -0.769 119.268 119.914 0.206 0.000 2.427 105 V HA -0.233 3.884 4.120 -0.006 0.000 0.248 105 V C 2.430 178.343 176.094 -0.302 0.000 1.051 105 V CA 2.339 64.546 62.300 -0.155 0.000 1.048 105 V CB -0.676 30.852 31.823 -0.491 0.000 0.666 105 V HN 0.685 nan 8.190 nan 0.000 0.456 106 C N -0.187 118.925 119.300 -0.314 0.000 2.419 106 C HA -0.048 4.409 4.460 -0.006 0.000 0.281 106 C C 2.060 176.677 174.990 -0.622 0.000 1.336 106 C CA 0.745 59.544 59.018 -0.366 0.000 1.770 106 C CB -1.559 25.992 27.740 -0.314 0.000 1.929 106 C HN 0.623 nan 8.230 nan 0.000 0.509 107 F N 0.781 120.459 119.950 -0.453 0.000 2.645 107 F HA 0.179 4.703 4.527 -0.005 0.000 0.300 107 F C 1.039 176.689 175.800 -0.249 0.000 1.115 107 F CA 0.173 57.859 58.000 -0.523 0.000 1.355 107 F CB -0.647 37.620 39.000 -1.222 0.000 1.026 107 F HN 0.147 nan 8.300 nan 0.000 0.536 108 N N 2.006 120.713 118.700 0.011 0.000 2.738 108 N HA -0.233 4.503 4.740 -0.006 0.000 0.249 108 N C -0.732 174.966 175.510 0.312 0.000 1.047 108 N CA 0.433 53.633 53.050 0.250 0.000 0.707 108 N CB -0.965 37.586 38.487 0.106 0.000 0.937 108 N HN 0.337 nan 8.380 nan 0.000 0.545 109 E N 0.660 121.085 120.200 0.374 0.000 2.731 109 E HA 0.045 4.392 4.350 -0.006 0.000 0.220 109 E C 0.734 177.444 176.600 0.182 0.000 1.087 109 E CA -0.308 56.270 56.400 0.296 0.000 1.020 109 E CB 0.709 30.667 29.700 0.431 0.000 1.339 109 E HN 0.575 nan 8.360 nan 0.000 0.444 110 Q N 1.554 121.190 119.800 -0.273 0.000 2.079 110 Q HA -0.144 4.193 4.340 -0.006 0.000 0.200 110 Q C 1.858 177.737 176.000 -0.203 0.000 0.974 110 Q CA 1.604 56.901 55.803 -0.843 0.000 0.840 110 Q CB 0.151 28.018 28.738 -1.452 0.000 0.898 110 Q HN 0.467 nan 8.270 nan 0.000 0.430 111 A N 0.727 123.506 122.820 -0.068 0.000 1.902 111 A HA -0.178 4.139 4.320 -0.006 0.000 0.217 111 A C 1.968 179.647 177.584 0.158 0.000 1.181 111 A CA 1.334 53.402 52.037 0.050 0.000 0.623 111 A CB -0.743 18.285 19.000 0.046 0.000 0.818 111 A HN 0.489 nan 8.150 nan 0.000 0.443 112 L N -1.395 119.955 121.223 0.212 0.000 2.017 112 L HA -0.077 4.260 4.340 -0.006 0.000 0.208 112 L C 2.198 179.276 176.870 0.346 0.000 1.073 112 L CA 2.302 57.310 54.840 0.280 0.000 0.745 112 L CB -0.894 41.378 42.059 0.354 0.000 0.894 112 L HN 0.431 nan 8.230 nan 0.000 0.432 113 F N 0.655 120.756 119.950 0.253 0.000 2.065 113 F HA -0.326 4.197 4.527 -0.005 0.000 0.298 113 F C 2.119 178.109 175.800 0.317 0.000 1.112 113 F CA 2.216 60.406 58.000 0.316 0.000 1.212 113 F CB -0.287 38.952 39.000 0.399 0.000 0.975 113 F HN 0.230 nan 8.300 nan 0.000 0.476 114 D N 0.187 120.921 120.400 0.557 0.000 2.117 114 D HA -0.175 4.462 4.640 -0.006 0.000 0.197 114 D C 1.912 178.374 176.300 0.269 0.000 0.987 114 D CA 1.513 55.789 54.000 0.459 0.000 0.829 114 D CB -0.594 40.400 40.800 0.323 0.000 0.961 114 D HN 0.330 nan 8.370 nan 0.000 0.460 115 D N -0.079 120.454 120.400 0.222 0.000 2.117 115 D HA -0.055 4.582 4.640 -0.006 0.000 0.198 115 D C 2.325 178.730 176.300 0.175 0.000 0.982 115 D CA 0.305 54.419 54.000 0.189 0.000 0.828 115 D CB -0.181 40.749 40.800 0.218 0.000 0.967 115 D HN 0.195 nan 8.370 nan 0.000 0.464 116 L N -0.392 120.932 121.223 0.168 0.000 2.042 116 L HA -0.224 4.113 4.340 -0.006 0.000 0.210 116 L C 2.405 179.341 176.870 0.110 0.000 1.076 116 L CA 1.096 56.017 54.840 0.134 0.000 0.749 116 L CB -0.501 41.620 42.059 0.104 0.000 0.893 116 L HN 0.102 nan 8.230 nan 0.000 0.432 117 Y N 0.832 121.104 120.300 -0.047 0.000 2.293 117 Y HA -0.177 4.370 4.550 -0.005 0.000 0.291 117 Y C 2.703 178.560 175.900 -0.071 0.000 1.137 117 Y CA 1.237 59.309 58.100 -0.046 0.000 1.202 117 Y CB -0.161 38.318 38.460 0.031 0.000 0.990 117 Y HN -0.009 nan 8.280 nan 0.000 0.537 118 R N -1.430 118.938 120.500 -0.221 0.000 2.096 118 R HA -0.242 4.094 4.340 -0.006 0.000 0.235 118 R C 2.081 178.089 176.300 -0.488 0.000 1.127 118 R CA 1.846 57.600 56.100 -0.577 0.000 0.968 118 R CB -0.853 28.821 30.300 -1.042 0.000 0.861 118 R HN 0.481 nan 8.270 nan 0.000 0.440 119 Y N 1.223 121.387 120.300 -0.227 0.000 2.145 119 Y HA -0.255 4.292 4.550 -0.006 0.000 0.286 119 Y C 2.143 177.978 175.900 -0.110 0.000 1.145 119 Y CA 1.429 59.544 58.100 0.025 0.000 1.148 119 Y CB -0.208 38.340 38.460 0.146 0.000 0.981 119 Y HN -0.231 nan 8.280 nan 0.000 0.507 120 V N 0.853 120.682 119.914 -0.143 0.000 2.252 120 V HA -0.386 3.731 4.120 -0.006 0.000 0.249 120 V C 2.378 177.909 176.094 -0.937 0.000 1.056 120 V CA 2.515 64.553 62.300 -0.437 0.000 1.022 120 V CB -0.773 30.801 31.823 -0.416 0.000 0.641 120 V HN 0.351 nan 8.190 nan 0.000 0.445 121 K N 0.610 120.371 120.400 -1.064 0.000 2.147 121 K HA -0.177 4.140 4.320 -0.006 0.000 0.205 121 K C 2.169 178.437 176.600 -0.555 0.000 1.049 121 K CA 1.533 57.243 56.287 -0.962 0.000 0.936 121 K CB -0.277 31.831 32.500 -0.654 0.000 0.722 121 K HN 0.623 nan 8.250 nan 0.000 0.446 122 S N -1.109 114.310 115.700 -0.470 0.000 2.595 122 S HA -0.111 4.356 4.470 -0.006 0.000 0.235 122 S C 0.733 174.935 174.600 -0.664 0.000 0.974 122 S CA 0.782 58.731 58.200 -0.419 0.000 0.942 122 S CB -0.308 62.717 63.200 -0.291 0.000 0.766 122 S HN 0.470 nan 8.310 nan 0.000 0.536 123 H N -0.976 117.823 119.070 -0.451 0.000 2.916 123 H HA 0.420 4.973 4.556 -0.006 0.000 0.262 123 H C -0.658 174.280 175.328 -0.651 0.000 1.178 123 H CA -0.670 55.093 56.048 -0.476 0.000 1.090 123 H CB 0.229 29.767 29.762 -0.373 0.000 1.657 123 H HN 0.352 nan 8.280 nan 0.000 0.601 124 F N 2.793 122.557 119.950 -0.310 0.000 2.538 124 F HA -0.012 4.512 4.527 -0.005 0.000 0.371 124 F C 1.166 176.789 175.800 -0.295 0.000 1.087 124 F CA -0.827 57.028 58.000 -0.242 0.000 1.250 124 F CB 0.460 39.399 39.000 -0.103 0.000 1.110 124 F HN 0.367 nan 8.300 nan 0.000 0.570 125 N N 1.928 120.623 118.700 -0.007 0.000 2.374 125 N HA 0.158 4.894 4.740 -0.006 0.000 0.284 125 N C 1.171 176.723 175.510 0.070 0.000 1.280 125 N CA -0.186 52.903 53.050 0.066 0.000 0.963 125 N CB -0.199 38.397 38.487 0.183 0.000 1.141 125 N HN 0.548 nan 8.380 nan 0.000 0.565 126 G N -1.395 107.449 108.800 0.074 0.000 2.498 126 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.219 126 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.219 126 G C 0.627 175.511 174.900 -0.027 0.000 1.119 126 G CA 0.332 45.452 45.100 0.034 0.000 0.766 126 G HN 0.638 nan 8.290 nan 0.000 0.552 127 N N 0.272 118.911 118.700 -0.102 0.000 2.230 127 N HA 0.140 4.877 4.740 -0.006 0.000 0.202 127 N C 1.495 176.926 175.510 -0.131 0.000 1.119 127 N CA 0.675 53.560 53.050 -0.275 0.000 0.851 127 N CB 0.526 38.592 38.487 -0.702 0.000 0.990 127 N HN 0.322 nan 8.380 nan 0.000 0.497 128 G N 0.844 109.586 108.800 -0.097 0.000 2.176 128 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.252 128 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.252 128 G C -0.346 174.337 174.900 -0.363 0.000 1.024 128 G CA 0.120 45.068 45.100 -0.253 0.000 0.755 128 G HN 0.265 nan 8.290 nan 0.000 0.507 129 L N -0.806 120.407 121.223 -0.018 0.000 2.370 129 L HA 0.657 4.994 4.340 -0.006 0.000 0.266 129 L C 0.660 177.746 176.870 0.360 0.000 1.002 129 L CA -1.125 53.827 54.840 0.188 0.000 0.818 129 L CB 2.023 44.177 42.059 0.158 0.000 1.325 129 L HN 0.228 nan 8.230 nan 0.000 0.418 130 M N 1.682 121.542 119.600 0.432 0.000 2.228 130 M HA 0.193 4.669 4.480 -0.006 0.000 0.351 130 M C -0.188 176.259 176.300 0.245 0.000 1.233 130 M CA -0.120 55.342 55.300 0.270 0.000 1.129 130 M CB 0.294 33.020 32.600 0.211 0.000 1.604 130 M HN 0.521 nan 8.290 nan 0.000 0.457 131 H N 5.216 124.419 119.070 0.222 0.000 3.140 131 H HA -0.160 4.392 4.556 -0.006 0.000 0.316 131 H C 0.636 176.068 175.328 0.172 0.000 0.986 131 H CA 0.510 56.658 56.048 0.166 0.000 1.397 131 H CB 0.297 30.102 29.762 0.071 0.000 1.377 131 H HN 0.797 nan 8.280 nan 0.000 0.585 132 W N 5.130 126.572 121.300 0.237 0.000 2.658 132 W HA 0.008 4.665 4.660 -0.005 0.000 0.263 132 W C -0.380 176.250 176.519 0.184 0.000 1.274 132 W CA 0.477 57.932 57.345 0.183 0.000 1.343 132 W CB 0.128 29.696 29.460 0.180 0.000 1.106 132 W HN 0.555 nan 8.180 nan 0.000 0.615 133 H N 0.329 118.951 119.070 -0.748 0.000 2.934 133 H HA 0.445 4.998 4.556 -0.005 0.000 0.340 133 H C -1.598 173.419 175.328 -0.520 0.000 1.008 133 H CA -0.726 54.781 56.048 -0.901 0.000 1.317 133 H CB 1.533 30.196 29.762 -1.832 0.000 1.670 133 H HN -0.177 nan 8.280 nan 0.000 0.516 134 I N 4.254 124.646 120.570 -0.297 0.000 2.582 134 I HA 0.132 4.298 4.170 -0.006 0.000 0.292 134 I C -0.286 175.677 176.117 -0.257 0.000 1.066 134 I CA -0.794 60.327 61.300 -0.297 0.000 1.053 134 I CB 1.800 39.648 38.000 -0.252 0.000 1.241 134 I HN 0.626 nan 8.210 nan 0.000 0.421 135 D N 4.620 124.871 120.400 -0.248 0.000 2.398 135 D HA 0.290 4.926 4.640 -0.006 0.000 0.247 135 D C 1.126 177.390 176.300 -0.060 0.000 1.227 135 D CA -0.299 53.602 54.000 -0.166 0.000 0.980 135 D CB 0.796 41.502 40.800 -0.158 0.000 1.106 135 D HN 0.577 nan 8.370 nan 0.000 0.493 136 A N 0.161 122.962 122.820 -0.031 0.000 2.125 136 A HA -0.151 4.166 4.320 -0.006 0.000 0.219 136 A C 1.284 178.870 177.584 0.003 0.000 1.156 136 A CA 0.775 52.813 52.037 0.001 0.000 0.671 136 A CB -0.629 18.390 19.000 0.031 0.000 0.794 136 A HN 0.551 nan 8.150 nan 0.000 0.459 137 N N -0.031 118.666 118.700 -0.004 0.000 2.235 137 N HA 0.003 4.740 4.740 -0.006 0.000 0.209 137 N C 0.014 175.540 175.510 0.026 0.000 1.122 137 N CA 0.175 53.227 53.050 0.003 0.000 0.845 137 N CB 0.150 38.629 38.487 -0.013 0.000 1.004 137 N HN 0.394 nan 8.380 nan 0.000 0.499 138 N N 1.061 119.796 118.700 0.058 0.000 2.818 138 N HA -0.152 4.584 4.740 -0.006 0.000 0.250 138 N C -1.362 174.195 175.510 0.078 0.000 1.108 138 N CA 0.366 53.492 53.050 0.127 0.000 0.745 138 N CB -1.508 37.080 38.487 0.168 0.000 1.104 138 N HN 0.315 nan 8.380 nan 0.000 0.557 139 N N 0.001 118.702 118.700 0.001 0.000 2.408 139 N HA 0.268 5.004 4.740 -0.006 0.000 0.280 139 N C -0.081 175.364 175.510 -0.107 0.000 1.002 139 N CA -0.410 52.618 53.050 -0.038 0.000 0.907 139 N CB 1.717 40.169 38.487 -0.059 0.000 1.161 139 N HN -0.094 nan 8.380 nan 0.000 0.488 140 V N 1.973 121.811 119.914 -0.126 0.000 2.599 140 V HA -0.006 4.111 4.120 -0.006 0.000 0.300 140 V C 1.186 177.131 176.094 -0.248 0.000 1.034 140 V CA -0.127 62.027 62.300 -0.242 0.000 1.115 140 V CB 0.358 31.971 31.823 -0.349 0.000 0.934 140 V HN 0.732 nan 8.190 nan 0.000 0.485 141 T N 1.654 115.999 114.554 -0.349 0.000 2.919 141 T HA 0.216 4.562 4.350 -0.006 0.000 0.302 141 T C 0.966 175.555 174.700 -0.186 0.000 1.031 141 T CA -0.004 61.929 62.100 -0.277 0.000 1.127 141 T CB 1.171 69.758 68.868 -0.468 0.000 0.952 141 T HN 0.852 nan 8.240 nan 0.000 0.540 142 S N 0.500 116.171 115.700 -0.049 0.000 2.512 142 S HA -0.020 4.447 4.470 -0.006 0.000 0.216 142 S C 1.620 176.220 174.600 -0.000 0.000 1.006 142 S CA -0.121 58.058 58.200 -0.035 0.000 0.915 142 S CB -0.497 62.694 63.200 -0.014 0.000 0.824 142 S HN 0.965 nan 8.310 nan 0.000 0.497 143 H N 2.123 121.174 119.070 -0.032 0.000 2.535 143 H HA 0.155 4.707 4.556 -0.005 0.000 0.273 143 H C 0.104 175.452 175.328 0.035 0.000 0.983 143 H CA 1.218 57.264 56.048 -0.003 0.000 1.238 143 H CB -0.273 29.486 29.762 -0.006 0.000 1.412 143 H HN 0.631 nan 8.280 nan 0.000 0.562 144 D N -1.031 119.107 120.400 -0.437 0.000 2.620 144 D HA 0.144 4.781 4.640 -0.006 0.000 0.260 144 D C 1.185 177.534 176.300 0.081 0.000 1.367 144 D CA -0.161 53.715 54.000 -0.208 0.000 0.805 144 D CB -0.384 40.245 40.800 -0.285 0.000 1.096 144 D HN 0.387 nan 8.370 nan 0.000 0.488 145 G N 0.385 109.200 108.800 0.024 0.000 2.273 145 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.280 145 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.280 145 G C 1.137 176.196 174.900 0.265 0.000 1.047 145 G CA 0.201 45.378 45.100 0.128 0.000 0.869 145 G HN 0.670 nan 8.290 nan 0.000 0.502 146 G N -0.383 108.407 108.800 -0.016 0.000 2.498 146 G HA2 -0.052 3.905 3.960 -0.006 0.000 0.219 146 G HA3 -0.052 3.905 3.960 -0.006 0.000 0.219 146 G C 1.154 176.000 174.900 -0.090 0.000 1.119 146 G CA 1.426 46.337 45.100 -0.315 0.000 0.766 146 G HN 0.658 nan 8.290 nan 0.000 0.552 147 D N -0.005 120.403 120.400 0.014 0.000 2.277 147 D HA 0.124 4.761 4.640 -0.006 0.000 0.208 147 D C 1.734 178.243 176.300 0.347 0.000 0.962 147 D CA 0.594 54.651 54.000 0.094 0.000 0.865 147 D CB -0.196 40.624 40.800 0.034 0.000 0.939 147 D HN 0.223 nan 8.370 nan 0.000 0.510 148 G N -0.444 108.573 108.800 0.361 0.000 2.569 148 G HA2 0.476 4.433 3.960 -0.006 0.000 0.249 148 G HA3 0.476 4.433 3.960 -0.006 0.000 0.249 148 G C -0.356 174.843 174.900 0.498 0.000 1.216 148 G CA -0.068 45.267 45.100 0.391 0.000 0.845 148 G HN 0.297 nan 8.290 nan 0.000 0.568 149 A N -0.168 122.886 122.820 0.390 0.000 2.282 149 A HA 0.809 5.126 4.320 -0.006 0.000 0.319 149 A C 0.324 178.113 177.584 0.342 0.000 1.121 149 A CA -0.007 52.253 52.037 0.371 0.000 0.836 149 A CB 1.256 20.427 19.000 0.284 0.000 1.146 149 A HN 1.788 nan 8.150 nan 0.000 0.494 150 A N 0.940 123.939 122.820 0.299 0.000 2.287 150 A HA 0.550 4.867 4.320 -0.006 0.000 0.317 150 A C 0.882 178.534 177.584 0.114 0.000 1.220 150 A CA -0.092 52.066 52.037 0.202 0.000 0.835 150 A CB 0.214 19.292 19.000 0.131 0.000 1.180 150 A HN 0.808 nan 8.150 nan 0.000 0.500 151 T N 1.304 115.919 114.554 0.101 0.000 2.788 151 T HA -0.156 4.190 4.350 -0.006 0.000 0.268 151 T C 1.602 176.299 174.700 -0.005 0.000 1.044 151 T CA 2.045 64.214 62.100 0.115 0.000 1.139 151 T CB -0.266 68.735 68.868 0.221 0.000 0.867 151 T HN 0.887 nan 8.240 nan 0.000 0.454 152 D N 2.101 122.247 120.400 -0.422 0.000 2.144 152 D HA -0.046 4.591 4.640 -0.006 0.000 0.199 152 D C 2.212 178.495 176.300 -0.030 0.000 0.984 152 D CA 1.250 55.037 54.000 -0.354 0.000 0.834 152 D CB -0.738 39.585 40.800 -0.796 0.000 0.955 152 D HN 0.431 nan 8.370 nan 0.000 0.465 153 A N 1.473 124.287 122.820 -0.011 0.000 1.858 153 A HA -0.205 4.112 4.320 -0.006 0.000 0.216 153 A C 2.011 179.729 177.584 0.223 0.000 1.190 153 A CA 1.903 54.009 52.037 0.115 0.000 0.617 153 A CB -0.659 18.424 19.000 0.138 0.000 0.827 153 A HN 0.170 nan 8.150 nan 0.000 0.443 154 D N -0.338 120.205 120.400 0.238 0.000 2.178 154 D HA -0.167 4.470 4.640 -0.006 0.000 0.202 154 D C 1.995 178.498 176.300 0.337 0.000 0.974 154 D CA 1.485 55.665 54.000 0.301 0.000 0.841 154 D CB -0.270 40.704 40.800 0.290 0.000 0.953 154 D HN 0.874 nan 8.370 nan 0.000 0.478 155 E N 1.333 121.749 120.200 0.360 0.000 2.106 155 E HA -0.194 4.153 4.350 -0.006 0.000 0.192 155 E C 1.198 178.186 176.600 0.646 0.000 0.984 155 E CA 1.047 57.767 56.400 0.534 0.000 0.806 155 E CB -0.078 29.933 29.700 0.519 0.000 0.750 155 E HN 0.049 nan 8.360 nan 0.000 0.458 156 D N 1.128 121.861 120.400 0.556 0.000 2.144 156 D HA -0.066 4.571 4.640 -0.006 0.000 0.200 156 D C 2.170 178.735 176.300 0.442 0.000 0.978 156 D CA 0.927 55.291 54.000 0.607 0.000 0.833 156 D CB -0.160 40.986 40.800 0.576 0.000 0.961 156 D HN 0.310 nan 8.370 nan 0.000 0.470 157 I N 1.238 122.037 120.570 0.382 0.000 2.208 157 I HA -0.269 3.897 4.170 -0.006 0.000 0.245 157 I C 2.486 178.799 176.117 0.326 0.000 1.097 157 I CA 1.119 62.628 61.300 0.349 0.000 1.363 157 I CB -0.222 38.003 38.000 0.375 0.000 1.051 157 I HN -0.076 nan 8.210 nan 0.000 0.413 158 A N 0.640 123.647 122.820 0.311 0.000 1.902 158 A HA -0.212 4.105 4.320 -0.006 0.000 0.217 158 A C 2.264 179.964 177.584 0.193 0.000 1.181 158 A CA 1.529 53.686 52.037 0.200 0.000 0.623 158 A CB -0.825 18.202 19.000 0.046 0.000 0.818 158 A HN 0.383 nan 8.150 nan 0.000 0.443 159 L N -0.185 121.212 121.223 0.291 0.000 2.046 159 L HA -0.093 4.244 4.340 -0.006 0.000 0.208 159 L C 2.671 179.651 176.870 0.183 0.000 1.077 159 L CA 2.202 57.121 54.840 0.132 0.000 0.747 159 L CB -0.696 41.280 42.059 -0.139 0.000 0.896 159 L HN 0.347 nan 8.230 nan 0.000 0.432 160 A N -0.629 122.362 122.820 0.285 0.000 1.933 160 A HA -0.175 4.142 4.320 -0.006 0.000 0.218 160 A C 2.253 180.021 177.584 0.307 0.000 1.175 160 A CA 1.955 54.204 52.037 0.353 0.000 0.628 160 A CB -0.904 18.337 19.000 0.402 0.000 0.814 160 A HN 0.508 nan 8.150 nan 0.000 0.444 161 L N -0.576 120.801 121.223 0.257 0.000 2.083 161 L HA -0.175 4.161 4.340 -0.006 0.000 0.209 161 L C 2.416 179.251 176.870 -0.060 0.000 1.083 161 L CA 1.083 56.013 54.840 0.149 0.000 0.752 161 L CB -0.475 41.664 42.059 0.132 0.000 0.899 161 L HN 0.397 nan 8.230 nan 0.000 0.433 162 I N -1.173 119.293 120.570 -0.174 0.000 2.202 162 I HA -0.298 3.869 4.170 -0.006 0.000 0.242 162 I C 2.366 178.237 176.117 -0.409 0.000 1.091 162 I CA 1.463 62.487 61.300 -0.460 0.000 1.368 162 I CB -0.346 37.228 38.000 -0.710 0.000 1.058 162 I HN 0.067 nan 8.210 nan 0.000 0.410 163 F N 1.128 120.833 119.950 -0.408 0.000 2.120 163 F HA -0.295 4.229 4.527 -0.005 0.000 0.300 163 F C 2.652 178.056 175.800 -0.661 0.000 1.095 163 F CA 1.669 59.377 58.000 -0.487 0.000 1.249 163 F CB -0.566 38.168 39.000 -0.444 0.000 0.995 163 F HN 0.028 nan 8.300 nan 0.000 0.480 164 A N -0.361 122.094 122.820 -0.609 0.000 1.902 164 A HA -0.261 4.055 4.320 -0.006 0.000 0.217 164 A C 1.881 179.107 177.584 -0.597 0.000 1.181 164 A CA 2.025 53.379 52.037 -1.139 0.000 0.623 164 A CB -1.046 16.902 19.000 -1.754 0.000 0.818 164 A HN 0.392 nan 8.150 nan 0.000 0.443 165 D N -0.376 119.882 120.400 -0.237 0.000 2.116 165 D HA -0.180 4.456 4.640 -0.006 0.000 0.193 165 D C 1.853 178.138 176.300 -0.026 0.000 0.998 165 D CA 1.618 55.656 54.000 0.063 0.000 0.836 165 D CB -0.012 40.865 40.800 0.129 0.000 0.951 165 D HN 0.209 nan 8.370 nan 0.000 0.449 166 K N -0.305 119.998 120.400 -0.162 0.000 2.155 166 K HA 0.022 4.339 4.320 -0.006 0.000 0.203 166 K C 2.343 178.834 176.600 -0.182 0.000 1.052 166 K CA 0.392 56.582 56.287 -0.162 0.000 0.948 166 K CB -0.287 32.063 32.500 -0.251 0.000 0.728 166 K HN 0.323 nan 8.250 nan 0.000 0.448 167 L N -1.370 119.659 121.223 -0.324 0.000 2.127 167 L HA -0.037 4.300 4.340 -0.006 0.000 0.203 167 L C 1.993 178.730 176.870 -0.221 0.000 1.080 167 L CA 0.676 55.281 54.840 -0.391 0.000 0.768 167 L CB -0.096 41.515 42.059 -0.748 0.000 0.924 167 L HN 0.205 nan 8.230 nan 0.000 0.444 168 W N -0.219 121.029 121.300 -0.086 0.000 2.842 168 W HA 0.460 5.117 4.660 -0.005 0.000 0.267 168 W C 0.961 177.514 176.519 0.055 0.000 1.219 168 W CA 0.709 58.041 57.345 -0.021 0.000 1.458 168 W CB -0.631 28.811 29.460 -0.030 0.000 1.006 168 W HN 0.110 nan 8.180 nan 0.000 0.603 169 G N 0.465 109.439 108.800 0.289 0.000 2.690 169 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.686 169 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.686 169 G C 0.167 175.263 174.900 0.327 0.000 1.277 169 G CA -0.206 45.036 45.100 0.237 0.000 0.799 169 G HN -0.082 nan 8.290 nan 0.000 0.613 170 S N -0.091 115.724 115.700 0.192 0.000 2.575 170 S HA 0.312 4.778 4.470 -0.006 0.000 0.237 170 S C 1.799 176.396 174.600 -0.006 0.000 0.975 170 S CA 0.631 58.881 58.200 0.084 0.000 0.960 170 S CB 0.484 63.747 63.200 0.105 0.000 0.822 170 S HN 0.746 nan 8.310 nan 0.000 0.472 171 S N 1.368 117.082 115.700 0.023 0.000 2.593 171 S HA 0.217 4.683 4.470 -0.006 0.000 0.217 171 S C 1.349 175.941 174.600 -0.014 0.000 0.966 171 S CA -0.004 58.199 58.200 0.006 0.000 0.914 171 S CB 0.244 63.458 63.200 0.023 0.000 0.776 171 S HN 0.633 nan 8.310 nan 0.000 0.523 172 G N 0.910 109.688 108.800 -0.036 0.000 2.714 172 G HA2 0.527 4.484 3.960 -0.006 0.000 0.197 172 G HA3 0.527 4.484 3.960 -0.006 0.000 0.197 172 G C 1.194 176.054 174.900 -0.067 0.000 1.449 172 G CA 0.105 45.181 45.100 -0.040 0.000 1.065 172 G HN 0.269 nan 8.290 nan 0.000 0.575 173 A N -0.964 121.822 122.820 -0.056 0.000 1.908 173 A HA 0.139 4.456 4.320 -0.006 0.000 0.218 173 A C 1.156 178.700 177.584 -0.067 0.000 1.181 173 A CA 0.921 52.937 52.037 -0.034 0.000 0.627 173 A CB -0.463 18.539 19.000 0.004 0.000 0.818 173 A HN 0.379 nan 8.150 nan 0.000 0.445 174 I N 0.067 120.525 120.570 -0.185 0.000 2.378 174 I HA 0.165 4.332 4.170 -0.006 0.000 0.291 174 I C -0.429 175.382 176.117 -0.511 0.000 0.992 174 I CA -0.661 60.480 61.300 -0.265 0.000 1.154 174 I CB 1.498 39.395 38.000 -0.171 0.000 1.315 174 I HN 0.092 nan 8.210 nan 0.000 0.448 175 N N 6.312 124.871 118.700 -0.235 0.000 2.807 175 N HA 0.096 4.833 4.740 -0.006 0.000 0.259 175 N C 0.637 176.098 175.510 -0.081 0.000 1.149 175 N CA 0.183 53.139 53.050 -0.157 0.000 1.042 175 N CB 0.132 38.601 38.487 -0.029 0.000 1.367 175 N HN 0.439 nan 8.380 nan 0.000 0.516 176 Y N 0.945 121.296 120.300 0.084 0.000 2.151 176 Y HA -0.153 4.394 4.550 -0.006 0.000 0.284 176 Y C 2.341 178.289 175.900 0.080 0.000 1.166 176 Y CA 1.268 59.401 58.100 0.055 0.000 1.163 176 Y CB -0.164 38.325 38.460 0.048 0.000 0.974 176 Y HN 0.489 nan 8.280 nan 0.000 0.511 177 G N -0.706 108.251 108.800 0.262 0.000 2.408 177 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.217 177 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.217 177 G C 1.479 176.503 174.900 0.206 0.000 1.150 177 G CA 0.793 46.064 45.100 0.285 0.000 0.776 177 G HN 0.409 nan 8.290 nan 0.000 0.542 178 Q N -0.152 119.728 119.800 0.133 0.000 2.084 178 Q HA -0.118 4.219 4.340 -0.006 0.000 0.202 178 Q C 2.389 178.469 176.000 0.132 0.000 0.978 178 Q CA 1.291 57.158 55.803 0.106 0.000 0.844 178 Q CB -0.053 28.731 28.738 0.077 0.000 0.898 178 Q HN 0.338 nan 8.270 nan 0.000 0.426 179 E N 0.305 120.596 120.200 0.152 0.000 2.077 179 E HA -0.186 4.161 4.350 -0.006 0.000 0.193 179 E C 1.850 178.558 176.600 0.181 0.000 0.989 179 E CA 1.146 57.665 56.400 0.198 0.000 0.800 179 E CB -0.315 29.497 29.700 0.187 0.000 0.746 179 E HN 0.486 nan 8.360 nan 0.000 0.452 180 A N 1.592 124.512 122.820 0.167 0.000 1.877 180 A HA -0.192 4.125 4.320 -0.006 0.000 0.216 180 A C 2.214 179.879 177.584 0.135 0.000 1.186 180 A CA 1.526 53.648 52.037 0.143 0.000 0.620 180 A CB -0.466 18.617 19.000 0.138 0.000 0.822 180 A HN 0.125 nan 8.150 nan 0.000 0.443 181 R N -0.952 119.655 120.500 0.178 0.000 2.081 181 R HA -0.095 4.242 4.340 -0.006 0.000 0.235 181 R C 2.309 178.665 176.300 0.093 0.000 1.131 181 R CA 1.817 57.996 56.100 0.130 0.000 0.960 181 R CB -0.890 29.467 30.300 0.094 0.000 0.856 181 R HN 0.529 nan 8.270 nan 0.000 0.436 182 T N 1.790 116.396 114.554 0.087 0.000 2.684 182 T HA -0.151 4.195 4.350 -0.006 0.000 0.267 182 T C 1.724 176.447 174.700 0.039 0.000 1.036 182 T CA 1.252 63.387 62.100 0.059 0.000 1.148 182 T CB -0.242 68.657 68.868 0.052 0.000 0.863 182 T HN 0.071 nan 8.240 nan 0.000 0.436 183 L N 0.836 122.085 121.223 0.043 0.000 2.056 183 L HA 0.086 4.422 4.340 -0.006 0.000 0.207 183 L C 2.138 179.042 176.870 0.057 0.000 1.078 183 L CA 1.419 56.277 54.840 0.029 0.000 0.749 183 L CB -0.634 41.494 42.059 0.116 0.000 0.901 183 L HN 0.283 nan 8.230 nan 0.000 0.433 184 I N -0.253 120.321 120.570 0.008 0.000 2.226 184 I HA -0.306 3.861 4.170 -0.006 0.000 0.245 184 I C 2.045 178.323 176.117 0.268 0.000 1.100 184 I CA 1.130 62.420 61.300 -0.016 0.000 1.374 184 I CB -0.522 37.338 38.000 -0.234 0.000 1.057 184 I HN 0.359 nan 8.210 nan 0.000 0.413 185 N N 0.940 119.760 118.700 0.201 0.000 2.188 185 N HA -0.139 4.597 4.740 -0.006 0.000 0.184 185 N C 1.561 177.198 175.510 0.212 0.000 1.018 185 N CA 1.097 54.278 53.050 0.218 0.000 0.858 185 N CB -0.520 38.044 38.487 0.129 0.000 0.989 185 N HN 0.368 nan 8.380 nan 0.000 0.426 186 N N 0.995 119.801 118.700 0.176 0.000 2.142 186 N HA -0.101 4.636 4.740 -0.006 0.000 0.186 186 N C 1.791 177.471 175.510 0.283 0.000 1.023 186 N CA 0.356 53.543 53.050 0.229 0.000 0.852 186 N CB -0.488 38.086 38.487 0.145 0.000 0.998 186 N HN 0.143 nan 8.380 nan 0.000 0.424 187 L N 0.367 121.763 121.223 0.288 0.000 2.012 187 L HA -0.184 4.153 4.340 -0.006 0.000 0.210 187 L C 2.178 179.240 176.870 0.320 0.000 1.073 187 L CA 1.563 56.617 54.840 0.355 0.000 0.748 187 L CB -0.916 41.396 42.059 0.421 0.000 0.891 187 L HN 0.161 nan 8.230 nan 0.000 0.431 188 Y N 0.118 120.576 120.300 0.264 0.000 2.145 188 Y HA -0.262 4.285 4.550 -0.006 0.000 0.286 188 Y C 2.444 178.265 175.900 -0.131 0.000 1.145 188 Y CA 2.039 60.071 58.100 -0.113 0.000 1.148 188 Y CB -0.211 38.109 38.460 -0.233 0.000 0.981 188 Y HN 0.328 nan 8.280 nan 0.000 0.507 189 N N -0.890 117.802 118.700 -0.012 0.000 2.166 189 N HA -0.172 4.565 4.740 -0.006 0.000 0.186 189 N C 1.442 176.707 175.510 -0.410 0.000 1.019 189 N CA 1.852 54.759 53.050 -0.239 0.000 0.856 189 N CB -0.401 37.878 38.487 -0.346 0.000 0.993 189 N HN 0.531 nan 8.380 nan 0.000 0.426 190 H N -2.097 116.967 119.070 -0.010 0.000 2.729 190 H HA 0.318 4.871 4.556 -0.005 0.000 0.263 190 H C 0.752 176.067 175.328 -0.021 0.000 0.961 190 H CA 0.195 56.243 56.048 0.001 0.000 1.217 190 H CB 0.441 30.233 29.762 0.051 0.000 1.447 190 H HN 0.180 nan 8.280 nan 0.000 0.496 191 C N 1.532 120.865 119.300 0.055 0.000 3.243 191 C HA 0.384 4.841 4.460 -0.006 0.000 0.286 191 C C 0.696 175.626 174.990 -0.099 0.000 1.373 191 C CA -0.340 58.697 59.018 0.033 0.000 1.749 191 C CB 0.083 27.907 27.740 0.142 0.000 2.313 191 C HN -0.043 nan 8.230 nan 0.000 0.644 192 V N 1.468 121.211 119.914 -0.286 0.000 2.487 192 V HA 0.292 4.408 4.120 -0.006 0.000 0.298 192 V C -0.139 175.746 176.094 -0.350 0.000 1.028 192 V CA -0.502 61.537 62.300 -0.434 0.000 0.860 192 V CB 1.820 33.097 31.823 -0.911 0.000 0.991 192 V HN 0.374 nan 8.190 nan 0.000 0.427 193 E N 3.133 123.185 120.200 -0.247 0.000 2.299 193 E HA 0.104 4.451 4.350 -0.006 0.000 0.272 193 E C -0.205 176.247 176.600 -0.247 0.000 1.043 193 E CA -0.395 55.895 56.400 -0.182 0.000 0.895 193 E CB 0.395 30.018 29.700 -0.128 0.000 1.011 193 E HN 0.762 nan 8.360 nan 0.000 0.432 194 H N 3.319 122.221 119.070 -0.280 0.000 2.897 194 H HA 0.146 4.699 4.556 -0.006 0.000 0.347 194 H C 1.219 176.349 175.328 -0.330 0.000 1.068 194 H CA 2.061 57.922 56.048 -0.312 0.000 1.426 194 H CB 0.801 30.441 29.762 -0.202 0.000 1.410 194 H HN 0.796 nan 8.280 nan 0.000 0.597 195 G N 2.276 110.559 108.800 -0.861 0.000 2.900 195 G HA2 -0.406 3.550 3.960 -0.006 0.000 0.223 195 G HA3 -0.406 3.550 3.960 -0.006 0.000 0.223 195 G C 1.505 176.095 174.900 -0.516 0.000 1.293 195 G CA 1.074 45.820 45.100 -0.590 0.000 0.792 195 G HN 0.995 nan 8.290 nan 0.000 0.527 196 S N -0.622 114.861 115.700 -0.362 0.000 2.458 196 S HA 0.277 4.744 4.470 -0.006 0.000 0.223 196 S C 1.375 175.941 174.600 -0.057 0.000 1.019 196 S CA 1.297 59.399 58.200 -0.164 0.000 0.937 196 S CB -0.108 63.035 63.200 -0.094 0.000 0.788 196 S HN 1.564 nan 8.310 nan 0.000 0.511 197 Y N -0.505 119.689 120.300 -0.175 0.000 4.668 197 Y HA -0.188 4.359 4.550 -0.006 0.000 0.234 197 Y C 0.150 175.920 175.900 -0.217 0.000 1.056 197 Y CA 0.215 58.187 58.100 -0.212 0.000 2.025 197 Y CB -2.630 35.730 38.460 -0.168 0.000 1.613 197 Y HN 0.199 nan 8.280 nan 0.000 0.653 198 V N 2.014 121.878 119.914 -0.083 0.000 2.521 198 V HA 0.018 4.135 4.120 -0.006 0.000 0.286 198 V C 0.662 176.680 176.094 -0.127 0.000 1.034 198 V CA -0.286 61.953 62.300 -0.102 0.000 1.045 198 V CB 1.004 32.789 31.823 -0.063 0.000 0.974 198 V HN 0.227 nan 8.190 nan 0.000 0.480 199 L N 7.128 128.270 121.223 -0.136 0.000 2.462 199 L HA 0.201 4.538 4.340 -0.006 0.000 0.272 199 L C 0.434 177.302 176.870 -0.004 0.000 1.166 199 L CA 0.694 55.498 54.840 -0.060 0.000 0.880 199 L CB 0.148 42.223 42.059 0.027 0.000 1.142 199 L HN 0.582 nan 8.230 nan 0.000 0.473 200 K N 6.964 127.343 120.400 -0.035 0.000 2.098 200 K HA 0.350 4.667 4.320 -0.006 0.000 0.261 200 K C -1.752 174.805 176.600 -0.071 0.000 0.987 200 K CA -1.390 54.837 56.287 -0.100 0.000 0.916 200 K CB 0.770 33.194 32.500 -0.126 0.000 1.039 200 K HN 0.440 nan 8.250 nan 0.000 0.455 201 P HA 0.009 nan 4.420 nan 0.000 0.240 201 P C 0.002 177.264 177.300 -0.064 0.000 1.190 201 P CA 0.465 63.485 63.100 -0.134 0.000 0.781 201 P CB 0.600 32.042 31.700 -0.429 0.000 0.931 202 G N 0.490 109.098 108.800 -0.320 0.000 2.687 202 G HA2 0.300 4.257 3.960 -0.006 0.000 0.291 202 G HA3 0.300 4.257 3.960 -0.006 0.000 0.291 202 G C -0.217 174.722 174.900 0.064 0.000 1.420 202 G CA -0.318 44.802 45.100 0.034 0.000 0.796 202 G HN -0.086 nan 8.290 nan 0.000 0.485 203 D N -1.165 119.350 120.400 0.191 0.000 2.312 203 D HA -0.106 4.530 4.640 -0.006 0.000 0.211 203 D C 1.496 177.905 176.300 0.181 0.000 0.964 203 D CA 0.667 54.773 54.000 0.176 0.000 0.877 203 D CB 0.157 41.032 40.800 0.126 0.000 0.924 203 D HN 0.602 nan 8.370 nan 0.000 0.515 204 R N -0.825 119.826 120.500 0.251 0.000 2.566 204 R HA 0.192 4.529 4.340 -0.006 0.000 0.388 204 R C -0.404 176.114 176.300 0.364 0.000 0.989 204 R CA -0.670 55.586 56.100 0.261 0.000 1.164 204 R CB 0.050 30.489 30.300 0.233 0.000 1.459 204 R HN 0.251 nan 8.270 nan 0.000 0.553 205 W N -0.382 120.961 121.300 0.071 0.000 3.066 205 W HA 0.573 5.230 4.660 -0.006 0.000 0.330 205 W C -0.298 176.260 176.519 0.064 0.000 1.253 205 W CA -0.446 56.929 57.345 0.050 0.000 1.187 205 W CB 0.127 29.604 29.460 0.028 0.000 1.434 205 W HN 0.236 nan 8.180 nan 0.000 0.572 206 G N 0.824 109.669 108.800 0.076 0.000 2.698 206 G HA2 0.378 4.334 3.960 -0.006 0.000 0.233 206 G HA3 0.378 4.334 3.960 -0.006 0.000 0.233 206 G C 0.281 175.113 174.900 -0.112 0.000 1.352 206 G CA 2.000 47.021 45.100 -0.132 0.000 0.879 206 G HN 2.860 nan 8.290 nan 0.000 0.567 207 G N -2.779 105.955 108.800 -0.110 0.000 2.253 207 G HA2 0.270 4.226 3.960 -0.006 0.000 0.190 207 G HA3 0.270 4.226 3.960 -0.006 0.000 0.190 207 G C 1.251 176.144 174.900 -0.012 0.000 1.274 207 G CA 0.942 46.007 45.100 -0.058 0.000 1.275 207 G HN 1.982 nan 8.290 nan 0.000 0.518 208 S N 0.663 116.360 115.700 -0.005 0.000 2.400 208 S HA -0.104 4.363 4.470 -0.006 0.000 0.232 208 S C 2.567 177.186 174.600 0.031 0.000 1.025 208 S CA 2.614 60.823 58.200 0.015 0.000 0.993 208 S CB -0.371 62.833 63.200 0.006 0.000 0.808 208 S HN 1.635 nan 8.310 nan 0.000 0.478 209 S N -0.291 115.428 115.700 0.030 0.000 2.528 209 S HA 0.272 4.739 4.470 -0.006 0.000 0.219 209 S C 0.299 174.934 174.600 0.060 0.000 0.985 209 S CA -0.027 58.197 58.200 0.040 0.000 0.914 209 S CB 0.340 63.563 63.200 0.039 0.000 0.776 209 S HN 0.265 nan 8.310 nan 0.000 0.526 210 V N 0.264 120.218 119.914 0.066 0.000 2.781 210 V HA 0.577 4.694 4.120 -0.006 0.000 0.289 210 V C -1.018 175.116 176.094 0.066 0.000 1.275 210 V CA 0.340 62.705 62.300 0.108 0.000 0.936 210 V CB 1.348 33.259 31.823 0.146 0.000 1.074 210 V HN 0.431 nan 8.190 nan 0.000 0.444 211 T N 4.507 119.138 114.554 0.128 0.000 2.696 211 T HA 0.569 4.915 4.350 -0.006 0.000 0.291 211 T C -1.709 172.946 174.700 -0.074 0.000 1.095 211 T CA -0.523 61.605 62.100 0.046 0.000 1.026 211 T CB 2.015 70.949 68.868 0.109 0.000 1.390 211 T HN 0.803 nan 8.240 nan 0.000 0.513 212 N N 1.106 119.527 118.700 -0.465 0.000 2.576 212 N HA 0.378 5.115 4.740 -0.006 0.000 0.269 212 N C -2.305 172.560 175.510 -1.075 0.000 1.058 212 N CA -1.793 50.642 53.050 -1.026 0.000 0.860 212 N CB 1.990 39.282 38.487 -1.992 0.000 1.249 212 N HN 0.213 nan 8.380 nan 0.000 0.525 213 P HA -0.156 nan 4.420 nan 0.000 0.216 213 P C 1.319 178.094 177.300 -0.874 0.000 1.150 213 P CA 1.409 63.510 63.100 -1.664 0.000 0.843 213 P CB 0.254 31.341 31.700 -1.022 0.000 0.787 214 S N -2.394 113.014 115.700 -0.487 0.000 2.507 214 S HA -0.156 4.310 4.470 -0.006 0.000 0.235 214 S C 1.774 176.404 174.600 0.050 0.000 0.988 214 S CA 0.673 58.798 58.200 -0.125 0.000 0.944 214 S CB -1.581 61.560 63.200 -0.099 0.000 0.762 214 S HN 0.306 nan 8.310 nan 0.000 0.526 215 Y N 0.229 120.386 120.300 -0.238 0.000 2.519 215 Y HA 0.267 4.814 4.550 -0.006 0.000 0.287 215 Y C 0.533 176.463 175.900 0.050 0.000 1.128 215 Y CA -0.664 57.394 58.100 -0.070 0.000 1.282 215 Y CB -0.015 38.452 38.460 0.011 0.000 1.027 215 Y HN 0.253 nan 8.280 nan 0.000 0.551 216 F N 1.258 121.213 119.950 0.008 0.000 2.533 216 F HA 0.213 4.737 4.527 -0.006 0.000 0.378 216 F C 0.555 176.096 175.800 -0.432 0.000 1.070 216 F CA -0.719 57.241 58.000 -0.067 0.000 1.172 216 F CB 0.575 39.559 39.000 -0.027 0.000 1.085 216 F HN -0.066 nan 8.300 nan 0.000 0.552 217 A N 6.311 128.802 122.820 -0.549 0.000 3.105 217 A HA 0.370 4.686 4.320 -0.006 0.000 0.297 217 A C -1.869 174.862 177.584 -1.423 0.000 0.977 217 A CA -1.291 49.998 52.037 -1.247 0.000 1.020 217 A CB -0.160 17.816 19.000 -1.707 0.000 1.098 217 A HN 0.397 nan 8.150 nan 0.000 0.497 218 P HA -0.278 nan 4.420 nan 0.000 0.218 218 P C 1.854 178.983 177.300 -0.285 0.000 1.152 218 P CA 2.338 65.181 63.100 -0.428 0.000 0.857 218 P CB 0.291 31.890 31.700 -0.168 0.000 0.787 219 A N -1.726 120.989 122.820 -0.174 0.000 1.933 219 A HA -0.171 4.145 4.320 -0.006 0.000 0.218 219 A C 2.263 179.987 177.584 0.234 0.000 1.175 219 A CA 1.207 53.353 52.037 0.181 0.000 0.628 219 A CB -1.735 17.316 19.000 0.085 0.000 0.814 219 A HN 0.280 nan 8.150 nan 0.000 0.444 220 W N -1.170 119.826 121.300 -0.507 0.000 2.358 220 W HA -0.219 4.438 4.660 -0.006 0.000 0.303 220 W C 2.184 178.100 176.519 -1.005 0.000 1.208 220 W CA 0.985 57.926 57.345 -0.674 0.000 1.274 220 W CB -0.526 28.473 29.460 -0.769 0.000 1.138 220 W HN 0.541 nan 8.180 nan 0.000 0.515 221 Y N 0.611 120.655 120.300 -0.426 0.000 2.242 221 Y HA -0.177 4.370 4.550 -0.006 0.000 0.291 221 Y C 2.435 178.229 175.900 -0.176 0.000 1.137 221 Y CA 0.762 58.631 58.100 -0.385 0.000 1.181 221 Y CB -0.515 37.995 38.460 0.083 0.000 0.989 221 Y HN -0.127 nan 8.280 nan 0.000 0.527 222 K N 0.042 120.412 120.400 -0.051 0.000 2.057 222 K HA -0.133 4.184 4.320 -0.006 0.000 0.207 222 K C 2.001 178.563 176.600 -0.064 0.000 1.049 222 K CA 1.355 57.538 56.287 -0.174 0.000 0.931 222 K CB -0.389 31.715 32.500 -0.660 0.000 0.714 222 K HN 0.088 nan 8.250 nan 0.000 0.440 223 V N 0.989 120.915 119.914 0.021 0.000 2.287 223 V HA -0.282 3.835 4.120 -0.006 0.000 0.248 223 V C 1.978 178.140 176.094 0.113 0.000 1.053 223 V CA 1.705 64.045 62.300 0.067 0.000 1.027 223 V CB -0.629 31.190 31.823 -0.006 0.000 0.646 223 V HN 0.325 nan 8.190 nan 0.000 0.447 224 Y N 0.210 120.478 120.300 -0.052 0.000 2.128 224 Y HA -0.279 4.268 4.550 -0.006 0.000 0.284 224 Y C 2.634 178.546 175.900 0.019 0.000 1.154 224 Y CA 0.771 58.788 58.100 -0.139 0.000 1.149 224 Y CB -0.525 37.533 38.460 -0.671 0.000 0.976 224 Y HN 0.280 nan 8.280 nan 0.000 0.505 225 A N 0.413 123.370 122.820 0.228 0.000 1.883 225 A HA -0.277 4.040 4.320 -0.006 0.000 0.217 225 A C 2.054 179.730 177.584 0.153 0.000 1.186 225 A CA 1.994 54.173 52.037 0.237 0.000 0.624 225 A CB -0.768 18.349 19.000 0.194 0.000 0.822 225 A HN 0.536 nan 8.150 nan 0.000 0.444 226 Q N -2.394 117.481 119.800 0.126 0.000 2.123 226 Q HA -0.149 4.187 4.340 -0.006 0.000 0.199 226 Q C 2.027 178.102 176.000 0.123 0.000 0.966 226 Q CA 1.598 57.462 55.803 0.101 0.000 0.845 226 Q CB -0.285 28.508 28.738 0.091 0.000 0.907 226 Q HN 0.825 nan 8.270 nan 0.000 0.439 227 Y N 1.139 121.456 120.300 0.029 0.000 2.220 227 Y HA -0.189 4.357 4.550 -0.006 0.000 0.291 227 Y C 2.461 178.375 175.900 0.023 0.000 1.129 227 Y CA 1.843 59.949 58.100 0.010 0.000 1.161 227 Y CB -0.109 38.356 38.460 0.009 0.000 0.997 227 Y HN 0.163 nan 8.280 nan 0.000 0.522 228 T N -4.321 110.279 114.554 0.076 0.000 3.037 228 T HA 0.312 4.659 4.350 -0.006 0.000 0.251 228 T C 1.721 176.427 174.700 0.010 0.000 1.079 228 T CA 0.599 62.701 62.100 0.003 0.000 1.067 228 T CB -0.129 68.813 68.868 0.123 0.000 0.948 228 T HN 0.583 nan 8.240 nan 0.000 0.496 229 G N 1.551 110.376 108.800 0.043 0.000 2.179 229 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.260 229 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.260 229 G C -0.120 174.812 174.900 0.053 0.000 0.977 229 G CA 0.134 45.253 45.100 0.032 0.000 0.641 229 G HN 0.711 nan 8.290 nan 0.000 0.533 230 D N 1.507 121.973 120.400 0.111 0.000 2.453 230 D HA 0.433 5.069 4.640 -0.006 0.000 0.223 230 D C 1.987 178.365 176.300 0.129 0.000 1.183 230 D CA 0.559 54.616 54.000 0.095 0.000 0.933 230 D CB 0.281 41.148 40.800 0.111 0.000 1.038 230 D HN 0.304 nan 8.370 nan 0.000 0.513 231 T N 0.979 115.558 114.554 0.041 0.000 3.051 231 T HA -0.097 4.249 4.350 -0.006 0.000 0.269 231 T C 1.708 176.401 174.700 -0.010 0.000 1.127 231 T CA 0.495 62.616 62.100 0.035 0.000 1.107 231 T CB -0.068 68.799 68.868 -0.003 0.000 0.898 231 T HN 0.302 nan 8.240 nan 0.000 0.517 232 R N -0.183 120.254 120.500 -0.104 0.000 2.159 232 R HA -0.022 4.314 4.340 -0.006 0.000 0.237 232 R C 1.909 178.135 176.300 -0.123 0.000 1.131 232 R CA 1.634 57.623 56.100 -0.184 0.000 0.982 232 R CB -0.462 29.622 30.300 -0.360 0.000 0.868 232 R HN 0.525 nan 8.270 nan 0.000 0.453 233 W N 1.426 122.740 121.300 0.022 0.000 2.364 233 W HA -0.126 4.530 4.660 -0.006 0.000 0.281 233 W C 1.834 178.372 176.519 0.032 0.000 1.219 233 W CA 0.499 57.910 57.345 0.109 0.000 1.220 233 W CB -0.208 29.381 29.460 0.216 0.000 1.127 233 W HN 0.119 nan 8.180 nan 0.000 0.556 234 N N 0.065 118.864 118.700 0.166 0.000 2.223 234 N HA -0.167 4.570 4.740 -0.006 0.000 0.185 234 N C 1.472 176.949 175.510 -0.056 0.000 1.016 234 N CA 1.286 54.367 53.050 0.052 0.000 0.863 234 N CB -0.523 37.957 38.487 -0.011 0.000 0.983 234 N HN 0.251 nan 8.380 nan 0.000 0.429 235 Q N 0.417 120.074 119.800 -0.239 0.000 2.167 235 Q HA 0.031 4.367 4.340 -0.006 0.000 0.202 235 Q C 2.207 178.010 176.000 -0.327 0.000 0.970 235 Q CA 0.461 55.971 55.803 -0.489 0.000 0.855 235 Q CB -0.334 27.645 28.738 -1.265 0.000 0.911 235 Q HN 0.145 nan 8.270 nan 0.000 0.438 236 V N 0.527 120.333 119.914 -0.180 0.000 2.295 236 V HA -0.285 3.831 4.120 -0.006 0.000 0.246 236 V C 2.168 178.253 176.094 -0.015 0.000 1.049 236 V CA 1.741 63.982 62.300 -0.098 0.000 1.024 236 V CB -1.243 30.471 31.823 -0.182 0.000 0.648 236 V HN 0.409 nan 8.190 nan 0.000 0.447 237 A N 0.171 123.087 122.820 0.160 0.000 1.892 237 A HA -0.298 4.019 4.320 -0.006 0.000 0.218 237 A C 2.012 179.657 177.584 0.101 0.000 1.188 237 A CA 2.265 54.423 52.037 0.201 0.000 0.631 237 A CB -0.734 18.400 19.000 0.223 0.000 0.822 237 A HN 0.557 nan 8.150 nan 0.000 0.447 238 D N -0.657 119.787 120.400 0.073 0.000 2.117 238 D HA -0.136 4.500 4.640 -0.006 0.000 0.197 238 D C 1.916 178.248 176.300 0.052 0.000 0.987 238 D CA 1.705 55.760 54.000 0.093 0.000 0.829 238 D CB -0.223 40.581 40.800 0.006 0.000 0.961 238 D HN 0.434 nan 8.370 nan 0.000 0.460 239 K N 0.825 121.205 120.400 -0.033 0.000 2.097 239 K HA -0.068 4.249 4.320 -0.006 0.000 0.206 239 K C 2.020 178.522 176.600 -0.164 0.000 1.049 239 K CA 0.872 57.122 56.287 -0.062 0.000 0.933 239 K CB -0.581 31.886 32.500 -0.054 0.000 0.717 239 K HN 0.098 nan 8.250 nan 0.000 0.442 240 C N -0.048 119.059 119.300 -0.322 0.000 2.413 240 C HA -0.125 4.332 4.460 -0.006 0.000 0.276 240 C C 2.345 177.210 174.990 -0.208 0.000 1.236 240 C CA 0.891 59.513 59.018 -0.661 0.000 1.735 240 C CB -1.125 26.166 27.740 -0.748 0.000 2.031 240 C HN 0.501 nan 8.230 nan 0.000 0.474 241 Y N 0.856 121.156 120.300 -0.000 0.000 2.224 241 Y HA -0.234 4.313 4.550 -0.005 0.000 0.289 241 Y C 2.710 178.643 175.900 0.055 0.000 1.146 241 Y CA 1.535 59.678 58.100 0.072 0.000 1.182 241 Y CB -0.480 38.006 38.460 0.044 0.000 0.983 241 Y HN 0.452 nan 8.280 nan 0.000 0.524 242 Q N 0.000 119.895 119.800 0.157 0.000 2.124 242 Q HA -0.169 4.168 4.340 -0.006 0.000 0.202 242 Q C 2.176 178.236 176.000 0.101 0.000 0.977 242 Q CA 1.704 57.568 55.803 0.102 0.000 0.850 242 Q CB -0.202 28.572 28.738 0.060 0.000 0.901 242 Q HN 0.562 nan 8.270 nan 0.000 0.429 243 I N -0.217 120.414 120.570 0.102 0.000 2.252 243 I HA -0.243 3.924 4.170 -0.006 0.000 0.245 243 I C 2.061 178.280 176.117 0.170 0.000 1.102 243 I CA 0.816 62.208 61.300 0.153 0.000 1.385 243 I CB -0.201 37.929 38.000 0.218 0.000 1.064 243 I HN 0.043 nan 8.210 nan 0.000 0.414 244 V N 0.617 120.647 119.914 0.194 0.000 2.515 244 V HA -0.256 3.861 4.120 -0.006 0.000 0.250 244 V C 2.470 178.615 176.094 0.085 0.000 1.058 244 V CA 1.892 64.256 62.300 0.107 0.000 1.064 244 V CB -0.643 31.246 31.823 0.110 0.000 0.675 244 V HN 0.408 nan 8.190 nan 0.000 0.461 245 E N 0.574 120.839 120.200 0.109 0.000 2.085 245 E HA -0.223 4.123 4.350 -0.006 0.000 0.194 245 E C 2.192 178.807 176.600 0.025 0.000 0.994 245 E CA 1.448 57.885 56.400 0.062 0.000 0.801 245 E CB -0.171 29.568 29.700 0.065 0.000 0.743 245 E HN 0.558 nan 8.360 nan 0.000 0.453 246 E N -0.132 120.101 120.200 0.055 0.000 2.077 246 E HA -0.126 4.220 4.350 -0.006 0.000 0.193 246 E C 2.258 178.894 176.600 0.059 0.000 0.989 246 E CA 1.161 57.595 56.400 0.057 0.000 0.800 246 E CB -0.322 29.459 29.700 0.135 0.000 0.746 246 E HN 0.217 nan 8.360 nan 0.000 0.452 247 V N 1.892 121.873 119.914 0.112 0.000 2.380 247 V HA -0.272 3.844 4.120 -0.006 0.000 0.251 247 V C 2.183 178.284 176.094 0.011 0.000 1.063 247 V CA 1.780 64.161 62.300 0.135 0.000 1.055 247 V CB -0.473 31.363 31.823 0.022 0.000 0.657 247 V HN 0.248 nan 8.190 nan 0.000 0.455 248 K N -0.051 120.316 120.400 -0.055 0.000 2.281 248 K HA -0.197 4.120 4.320 -0.006 0.000 0.203 248 K C 2.060 178.551 176.600 -0.182 0.000 1.046 248 K CA 1.166 57.396 56.287 -0.095 0.000 0.938 248 K CB -0.218 32.244 32.500 -0.064 0.000 0.737 248 K HN 0.484 nan 8.250 nan 0.000 0.458 249 K N -0.289 119.897 120.400 -0.357 0.000 2.280 249 K HA -0.141 4.176 4.320 -0.006 0.000 0.202 249 K C 1.026 177.273 176.600 -0.588 0.000 1.047 249 K CA 1.297 57.226 56.287 -0.596 0.000 0.942 249 K CB 0.065 31.961 32.500 -1.006 0.000 0.739 249 K HN 0.324 nan 8.250 nan 0.000 0.457 250 Y N -0.392 119.920 120.300 0.020 0.000 2.453 250 Y HA 0.076 4.623 4.550 -0.006 0.000 0.247 250 Y C 1.109 177.000 175.900 -0.015 0.000 1.124 250 Y CA -0.549 57.575 58.100 0.040 0.000 1.243 250 Y CB 0.308 38.850 38.460 0.137 0.000 1.213 250 Y HN 0.110 nan 8.280 nan 0.000 0.523 251 N N -0.186 118.524 118.700 0.016 0.000 2.214 251 N HA -0.010 4.726 4.740 -0.006 0.000 0.214 251 N C -0.221 175.226 175.510 -0.105 0.000 1.132 251 N CA 0.081 53.086 53.050 -0.075 0.000 0.856 251 N CB -0.571 37.831 38.487 -0.142 0.000 1.020 251 N HN 0.097 nan 8.380 nan 0.000 0.509 252 N N 0.899 119.562 118.700 -0.063 0.000 2.698 252 N HA -0.206 4.530 4.740 -0.006 0.000 0.258 252 N C 0.874 176.339 175.510 -0.075 0.000 0.978 252 N CA 1.301 54.318 53.050 -0.056 0.000 0.777 252 N CB -1.457 37.009 38.487 -0.035 0.000 0.907 252 N HN 0.716 nan 8.380 nan 0.000 0.543 253 G N -1.658 107.092 108.800 -0.084 0.000 2.155 253 G HA2 -0.357 3.599 3.960 -0.006 0.000 0.257 253 G HA3 -0.357 3.599 3.960 -0.006 0.000 0.257 253 G C 0.925 175.765 174.900 -0.100 0.000 0.983 253 G CA 1.388 46.443 45.100 -0.076 0.000 0.676 253 G HN 1.197 nan 8.290 nan 0.000 0.528 254 T N -2.915 111.532 114.554 -0.178 0.000 3.067 254 T HA 0.404 4.750 4.350 -0.006 0.000 0.257 254 T C 2.546 177.075 174.700 -0.285 0.000 1.105 254 T CA 1.643 63.568 62.100 -0.292 0.000 1.104 254 T CB 0.160 68.623 68.868 -0.675 0.000 0.925 254 T HN 2.152 nan 8.240 nan 0.000 0.498 255 G N 1.371 110.050 108.800 -0.201 0.000 2.184 255 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.264 255 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.264 255 G C -0.008 174.784 174.900 -0.181 0.000 0.975 255 G CA 0.317 45.340 45.100 -0.129 0.000 0.642 255 G HN 0.649 nan 8.290 nan 0.000 0.536 256 L N 0.943 121.948 121.223 -0.363 0.000 2.380 256 L HA 0.555 4.892 4.340 -0.006 0.000 0.273 256 L C 1.099 177.848 176.870 -0.202 0.000 1.138 256 L CA -0.664 53.944 54.840 -0.387 0.000 0.832 256 L CB 1.311 42.958 42.059 -0.686 0.000 1.124 256 L HN 0.254 nan 8.230 nan 0.000 0.454 257 V N 1.355 121.232 119.914 -0.062 0.000 2.732 257 V HA 0.676 4.792 4.120 -0.006 0.000 0.310 257 V C -2.420 173.588 176.094 -0.143 0.000 1.053 257 V CA -2.255 59.915 62.300 -0.218 0.000 0.957 257 V CB 1.383 32.899 31.823 -0.512 0.000 1.018 257 V HN 0.544 nan 8.190 nan 0.000 0.452 258 P HA 0.266 nan 4.420 nan 0.000 0.276 258 P C -0.148 177.018 177.300 -0.223 0.000 1.244 258 P CA -0.050 62.895 63.100 -0.258 0.000 0.801 258 P CB 1.034 32.489 31.700 -0.408 0.000 1.006 259 D N 0.240 120.555 120.400 -0.141 0.000 2.123 259 D HA -0.111 4.526 4.640 -0.006 0.000 0.196 259 D C 0.075 176.010 176.300 -0.609 0.000 0.992 259 D CA 1.871 55.688 54.000 -0.304 0.000 0.833 259 D CB -0.062 40.710 40.800 -0.048 0.000 0.954 259 D HN 0.472 nan 8.370 nan 0.000 0.455 260 W N -0.919 120.345 121.300 -0.061 0.000 3.032 260 W HA 0.426 5.082 4.660 -0.006 0.000 0.335 260 W C -0.444 176.104 176.519 0.048 0.000 1.154 260 W CA -0.910 56.404 57.345 -0.052 0.000 1.204 260 W CB 1.416 30.877 29.460 0.002 0.000 1.416 260 W HN -0.002 nan 8.180 nan 0.000 0.521 261 C N -0.977 118.477 119.300 0.257 0.000 3.295 261 C HA 0.851 5.307 4.460 -0.006 0.000 0.341 261 C C 0.391 175.481 174.990 0.165 0.000 1.418 261 C CA -0.472 58.688 59.018 0.237 0.000 1.240 261 C CB 0.939 28.829 27.740 0.250 0.000 1.562 261 C HN 0.902 nan 8.230 nan 0.000 0.457 262 T N -0.933 113.696 114.554 0.124 0.000 2.770 262 T HA 0.555 4.902 4.350 -0.006 0.000 0.281 262 T C 1.272 176.041 174.700 0.114 0.000 0.981 262 T CA 0.301 62.458 62.100 0.094 0.000 0.955 262 T CB 0.826 69.725 68.868 0.052 0.000 1.060 262 T HN 2.082 nan 8.240 nan 0.000 0.531 263 A N 0.343 123.217 122.820 0.091 0.000 2.172 263 A HA 0.094 4.411 4.320 -0.006 0.000 0.216 263 A C 2.273 179.917 177.584 0.100 0.000 1.154 263 A CA 1.099 53.192 52.037 0.093 0.000 0.701 263 A CB -1.037 17.995 19.000 0.054 0.000 0.789 263 A HN 0.754 nan 8.150 nan 0.000 0.465 264 S N -1.308 114.453 115.700 0.101 0.000 2.631 264 S HA 0.355 4.822 4.470 -0.006 0.000 0.217 264 S C 1.409 176.128 174.600 0.199 0.000 0.958 264 S CA 0.619 58.894 58.200 0.125 0.000 0.920 264 S CB -0.045 63.213 63.200 0.096 0.000 0.776 264 S HN 1.491 nan 8.310 nan 0.000 0.517 265 G N 2.482 111.401 108.800 0.199 0.000 2.155 265 G HA2 -0.295 3.662 3.960 -0.006 0.000 0.257 265 G HA3 -0.295 3.662 3.960 -0.006 0.000 0.257 265 G C 0.294 175.368 174.900 0.290 0.000 0.983 265 G CA 0.656 45.922 45.100 0.277 0.000 0.676 265 G HN 0.695 nan 8.290 nan 0.000 0.528 266 T N -2.044 112.560 114.554 0.083 0.000 2.912 266 T HA 0.698 5.044 4.350 -0.006 0.000 0.280 266 T C -2.604 171.936 174.700 -0.267 0.000 0.989 266 T CA -1.924 60.044 62.100 -0.220 0.000 0.995 266 T CB 2.534 71.255 68.868 -0.244 0.000 1.077 266 T HN -0.008 nan 8.240 nan 0.000 0.531 267 P HA 0.344 nan 4.420 nan 0.000 0.266 267 P C -0.948 176.257 177.300 -0.158 0.000 1.195 267 P CA -0.203 62.564 63.100 -0.555 0.000 0.768 267 P CB 0.183 31.473 31.700 -0.684 0.000 0.838 268 A N 2.947 125.769 122.820 0.003 0.000 2.301 268 A HA 0.393 4.709 4.320 -0.006 0.000 0.298 268 A C 0.228 177.800 177.584 -0.020 0.000 1.185 268 A CA -0.208 51.846 52.037 0.029 0.000 0.830 268 A CB -0.020 19.052 19.000 0.121 0.000 1.112 268 A HN 0.462 nan 8.150 nan 0.000 0.508 269 S N 1.144 116.821 115.700 -0.039 0.000 2.546 269 S HA 0.385 4.852 4.470 -0.006 0.000 0.290 269 S C 1.470 176.027 174.600 -0.072 0.000 1.290 269 S CA 0.978 59.145 58.200 -0.055 0.000 1.069 269 S CB 0.421 63.594 63.200 -0.045 0.000 0.846 269 S HN 2.154 nan 8.310 nan 0.000 0.495 270 G N 2.268 111.026 108.800 -0.069 0.000 2.184 270 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.264 270 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.264 270 G C -0.125 174.703 174.900 -0.120 0.000 0.975 270 G CA -0.002 45.045 45.100 -0.087 0.000 0.642 270 G HN 0.608 nan 8.290 nan 0.000 0.536 271 Q N -0.039 119.695 119.800 -0.109 0.000 2.394 271 Q HA 0.565 4.902 4.340 -0.006 0.000 0.273 271 Q C 0.032 176.083 176.000 0.085 0.000 1.089 271 Q CA -0.283 55.424 55.803 -0.160 0.000 0.812 271 Q CB 1.862 30.368 28.738 -0.387 0.000 1.353 271 Q HN 0.330 nan 8.270 nan 0.000 0.438 272 S N 1.004 116.831 115.700 0.212 0.000 2.546 272 S HA -0.052 4.415 4.470 -0.006 0.000 0.290 272 S C 0.047 174.872 174.600 0.376 0.000 1.290 272 S CA 0.211 58.587 58.200 0.292 0.000 1.069 272 S CB 0.061 63.453 63.200 0.320 0.000 0.846 272 S HN 0.596 nan 8.310 nan 0.000 0.495 273 Y N 3.500 123.882 120.300 0.136 0.000 2.485 273 Y HA 0.338 4.885 4.550 -0.006 0.000 0.260 273 Y C 0.041 175.999 175.900 0.096 0.000 1.173 273 Y CA -0.692 57.467 58.100 0.098 0.000 1.252 273 Y CB 0.186 38.674 38.460 0.047 0.000 1.123 273 Y HN 0.606 nan 8.280 nan 0.000 0.524 274 D N -0.592 119.892 120.400 0.140 0.000 2.387 274 D HA 0.033 4.670 4.640 -0.006 0.000 0.255 274 D C -1.132 175.254 176.300 0.144 0.000 1.081 274 D CA -0.384 53.686 54.000 0.117 0.000 0.994 274 D CB 0.881 41.782 40.800 0.168 0.000 1.127 274 D HN 0.124 nan 8.370 nan 0.000 0.513 275 Y N 1.246 121.587 120.300 0.069 0.000 2.600 275 Y HA 0.163 4.709 4.550 -0.005 0.000 0.351 275 Y C 0.248 176.333 175.900 0.310 0.000 1.042 275 Y CA 0.458 58.642 58.100 0.139 0.000 1.333 275 Y CB -0.010 38.528 38.460 0.130 0.000 1.172 275 Y HN 0.148 nan 8.280 nan 0.000 0.517 276 K N 2.530 123.026 120.400 0.160 0.000 1.776 276 K HA 0.226 4.543 4.320 -0.006 0.000 0.262 276 K C -0.119 176.625 176.600 0.240 0.000 0.971 276 K CA -0.850 55.652 56.287 0.357 0.000 0.943 276 K CB 0.302 33.030 32.500 0.380 0.000 2.334 276 K HN 0.352 nan 8.250 nan 0.000 0.894 277 Y N 1.557 121.995 120.300 0.232 0.000 2.583 277 Y HA -0.072 4.475 4.550 -0.005 0.000 0.293 277 Y C 1.093 176.994 175.900 0.001 0.000 1.157 277 Y CA 1.077 59.242 58.100 0.108 0.000 1.315 277 Y CB -0.173 38.389 38.460 0.169 0.000 1.021 277 Y HN 0.537 nan 8.280 nan 0.000 0.536 278 D N -0.249 120.191 120.400 0.066 0.000 2.154 278 D HA -0.074 4.562 4.640 -0.006 0.000 0.211 278 D C 2.303 178.495 176.300 -0.180 0.000 0.977 278 D CA 1.288 55.255 54.000 -0.055 0.000 0.869 278 D CB -0.320 40.339 40.800 -0.234 0.000 1.022 278 D HN 0.170 nan 8.370 nan 0.000 0.461 279 A N 0.229 122.860 122.820 -0.315 0.000 1.986 279 A HA -0.242 4.075 4.320 -0.006 0.000 0.220 279 A C 2.192 179.447 177.584 -0.548 0.000 1.171 279 A CA 2.149 53.929 52.037 -0.430 0.000 0.640 279 A CB -1.291 17.406 19.000 -0.506 0.000 0.811 279 A HN 0.285 nan 8.150 nan 0.000 0.451 280 T N -0.718 113.392 114.554 -0.741 0.000 2.760 280 T HA -0.221 4.125 4.350 -0.006 0.000 0.269 280 T C 1.920 176.481 174.700 -0.233 0.000 1.047 280 T CA 1.995 63.714 62.100 -0.636 0.000 1.139 280 T CB -0.350 67.856 68.868 -1.104 0.000 0.855 280 T HN 0.646 nan 8.240 nan 0.000 0.471 281 R N -1.046 119.384 120.500 -0.116 0.000 2.235 281 R HA 0.029 4.366 4.340 -0.006 0.000 0.213 281 R C 2.052 178.406 176.300 0.090 0.000 1.059 281 R CA 0.824 56.968 56.100 0.073 0.000 0.997 281 R CB -0.364 30.052 30.300 0.193 0.000 0.884 281 R HN 0.514 nan 8.270 nan 0.000 0.462 282 Y N 1.008 121.264 120.300 -0.072 0.000 2.128 282 Y HA -0.182 4.364 4.550 -0.006 0.000 0.284 282 Y C 2.328 178.200 175.900 -0.046 0.000 1.154 282 Y CA 1.811 59.853 58.100 -0.096 0.000 1.149 282 Y CB -0.643 37.764 38.460 -0.089 0.000 0.976 282 Y HN 0.037 nan 8.280 nan 0.000 0.505 283 G N -0.925 107.896 108.800 0.035 0.000 2.432 283 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.219 283 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.219 283 G C 1.372 176.232 174.900 -0.067 0.000 1.135 283 G CA 0.772 45.860 45.100 -0.019 0.000 0.767 283 G HN 0.675 nan 8.290 nan 0.000 0.550 284 W N 1.687 122.853 121.300 -0.223 0.000 2.380 284 W HA -0.004 4.652 4.660 -0.005 0.000 0.317 284 W C 2.696 178.968 176.519 -0.412 0.000 1.196 284 W CA 1.383 58.561 57.345 -0.278 0.000 1.307 284 W CB -0.429 28.875 29.460 -0.260 0.000 1.157 284 W HN 0.071 nan 8.180 nan 0.000 0.483 285 R N -0.412 119.576 120.500 -0.853 0.000 2.105 285 R HA -0.124 4.212 4.340 -0.006 0.000 0.239 285 R C 2.095 177.888 176.300 -0.844 0.000 1.135 285 R CA 2.158 57.540 56.100 -1.197 0.000 0.967 285 R CB -0.980 28.629 30.300 -1.151 0.000 0.861 285 R HN 0.210 nan 8.270 nan 0.000 0.442 286 T N 0.793 114.921 114.554 -0.709 0.000 2.812 286 T HA -0.042 4.305 4.350 -0.006 0.000 0.264 286 T C 1.985 176.498 174.700 -0.312 0.000 1.042 286 T CA 1.185 62.966 62.100 -0.531 0.000 1.140 286 T CB -0.155 68.291 68.868 -0.703 0.000 0.870 286 T HN 0.348 nan 8.240 nan 0.000 0.445 287 A N 1.221 123.871 122.820 -0.284 0.000 1.933 287 A HA -0.049 4.267 4.320 -0.006 0.000 0.218 287 A C 2.550 179.993 177.584 -0.236 0.000 1.175 287 A CA 1.217 53.191 52.037 -0.106 0.000 0.628 287 A CB -1.072 17.969 19.000 0.069 0.000 0.814 287 A HN 0.349 nan 8.150 nan 0.000 0.444 288 V N 0.604 120.115 119.914 -0.671 0.000 2.392 288 V HA -0.279 3.837 4.120 -0.006 0.000 0.249 288 V C 2.356 178.069 176.094 -0.634 0.000 1.059 288 V CA 2.440 64.173 62.300 -0.945 0.000 1.051 288 V CB -0.810 30.312 31.823 -1.167 0.000 0.658 288 V HN 0.644 nan 8.190 nan 0.000 0.455 289 D N -1.087 119.119 120.400 -0.322 0.000 2.144 289 D HA -0.229 4.408 4.640 -0.006 0.000 0.199 289 D C 1.955 178.307 176.300 0.086 0.000 0.984 289 D CA 1.349 55.346 54.000 -0.005 0.000 0.834 289 D CB -0.181 40.660 40.800 0.069 0.000 0.955 289 D HN 0.542 nan 8.370 nan 0.000 0.465 290 Y N 0.862 121.124 120.300 -0.064 0.000 2.114 290 Y HA -0.158 4.388 4.550 -0.006 0.000 0.284 290 Y C 2.522 178.440 175.900 0.030 0.000 1.143 290 Y CA 1.975 60.055 58.100 -0.034 0.000 1.135 290 Y CB -0.541 37.912 38.460 -0.012 0.000 0.980 290 Y HN -0.094 nan 8.280 nan 0.000 0.499 291 S N -0.580 115.088 115.700 -0.053 0.000 2.368 291 S HA -0.199 4.268 4.470 -0.006 0.000 0.225 291 S C 1.587 176.253 174.600 0.110 0.000 1.030 291 S CA 1.490 59.644 58.200 -0.077 0.000 0.999 291 S CB -0.570 62.462 63.200 -0.280 0.000 0.844 291 S HN 0.609 nan 8.310 nan 0.000 0.459 292 W N 0.143 121.295 121.300 -0.246 0.000 2.453 292 W HA 0.304 4.960 4.660 -0.006 0.000 0.289 292 W C 1.433 177.611 176.519 -0.569 0.000 1.215 292 W CA -0.079 56.975 57.345 -0.485 0.000 1.297 292 W CB -0.948 28.020 29.460 -0.819 0.000 1.113 292 W HN 0.300 nan 8.180 nan 0.000 0.551 293 F N -1.377 118.675 119.950 0.171 0.000 2.767 293 F HA 0.375 4.899 4.527 -0.006 0.000 0.323 293 F C 1.836 177.361 175.800 -0.459 0.000 1.091 293 F CA 0.500 58.503 58.000 0.005 0.000 1.192 293 F CB 0.236 39.253 39.000 0.028 0.000 1.056 293 F HN -0.054 nan 8.300 nan 0.000 0.571 294 G N 1.249 109.598 108.800 -0.752 0.000 2.160 294 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.251 294 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.251 294 G C -0.147 174.514 174.900 -0.399 0.000 1.008 294 G CA 0.184 44.455 45.100 -1.383 0.000 0.724 294 G HN 0.354 nan 8.290 nan 0.000 0.514 295 D N 0.138 120.484 120.400 -0.090 0.000 2.382 295 D HA 0.158 4.794 4.640 -0.006 0.000 0.259 295 D C 1.504 177.825 176.300 0.034 0.000 1.224 295 D CA -0.081 53.904 54.000 -0.025 0.000 0.894 295 D CB 0.624 41.429 40.800 0.008 0.000 1.127 295 D HN 0.267 nan 8.370 nan 0.000 0.487 296 Q N 3.482 123.256 119.800 -0.043 0.000 2.311 296 Q HA -0.068 4.269 4.340 -0.006 0.000 0.203 296 Q C 1.825 177.754 176.000 -0.118 0.000 0.954 296 Q CA 0.693 56.474 55.803 -0.037 0.000 0.885 296 Q CB 0.139 28.856 28.738 -0.034 0.000 0.963 296 Q HN 0.552 nan 8.270 nan 0.000 0.471 297 R N 0.407 120.757 120.500 -0.250 0.000 2.075 297 R HA -0.042 4.295 4.340 -0.006 0.000 0.232 297 R C 2.296 178.478 176.300 -0.196 0.000 1.126 297 R CA 1.205 57.091 56.100 -0.356 0.000 0.963 297 R CB -0.404 29.381 30.300 -0.859 0.000 0.858 297 R HN 0.179 nan 8.270 nan 0.000 0.435 298 A N 1.782 124.518 122.820 -0.139 0.000 1.877 298 A HA -0.242 4.075 4.320 -0.006 0.000 0.216 298 A C 2.104 179.683 177.584 -0.007 0.000 1.186 298 A CA 1.715 53.803 52.037 0.085 0.000 0.620 298 A CB -0.438 18.649 19.000 0.145 0.000 0.822 298 A HN 0.275 nan 8.150 nan 0.000 0.443 299 K N -0.291 120.040 120.400 -0.116 0.000 2.026 299 K HA -0.099 4.217 4.320 -0.006 0.000 0.208 299 K C 2.136 178.658 176.600 -0.130 0.000 1.048 299 K CA 1.397 57.506 56.287 -0.297 0.000 0.929 299 K CB -0.391 31.757 32.500 -0.586 0.000 0.713 299 K HN 0.337 nan 8.250 nan 0.000 0.439 300 A N 1.464 124.238 122.820 -0.076 0.000 1.908 300 A HA -0.212 4.105 4.320 -0.006 0.000 0.218 300 A C 1.810 179.403 177.584 0.015 0.000 1.181 300 A CA 1.991 54.011 52.037 -0.029 0.000 0.627 300 A CB -0.732 18.253 19.000 -0.026 0.000 0.818 300 A HN 0.433 nan 8.150 nan 0.000 0.445 301 N N -0.314 118.421 118.700 0.058 0.000 2.142 301 N HA -0.108 4.629 4.740 -0.006 0.000 0.186 301 N C 1.638 177.218 175.510 0.117 0.000 1.023 301 N CA 1.618 54.747 53.050 0.131 0.000 0.852 301 N CB -0.892 37.760 38.487 0.275 0.000 0.998 301 N HN 0.519 nan 8.380 nan 0.000 0.424 302 C N 0.841 120.185 119.300 0.075 0.000 2.440 302 C HA -0.013 4.444 4.460 -0.006 0.000 0.278 302 C C 2.106 177.139 174.990 0.073 0.000 1.295 302 C CA 0.175 59.236 59.018 0.071 0.000 1.738 302 C CB -0.754 27.002 27.740 0.027 0.000 1.987 302 C HN 0.409 nan 8.230 nan 0.000 0.492 303 D N 0.725 121.151 120.400 0.043 0.000 2.117 303 D HA -0.120 4.516 4.640 -0.006 0.000 0.197 303 D C 2.153 178.455 176.300 0.002 0.000 0.987 303 D CA 1.258 55.303 54.000 0.075 0.000 0.829 303 D CB -0.390 40.459 40.800 0.082 0.000 0.961 303 D HN 0.466 nan 8.370 nan 0.000 0.460 304 M N -0.100 119.502 119.600 0.003 0.000 2.086 304 M HA -0.132 4.344 4.480 -0.006 0.000 0.261 304 M C 2.354 178.635 176.300 -0.031 0.000 1.067 304 M CA 0.982 56.261 55.300 -0.034 0.000 1.116 304 M CB -0.277 32.312 32.600 -0.019 0.000 1.348 304 M HN 0.038 nan 8.290 nan 0.000 0.407 305 L N -0.156 121.092 121.223 0.041 0.000 2.017 305 L HA -0.200 4.137 4.340 -0.006 0.000 0.208 305 L C 2.353 179.361 176.870 0.230 0.000 1.073 305 L CA 1.580 56.488 54.840 0.114 0.000 0.745 305 L CB -0.423 41.759 42.059 0.206 0.000 0.894 305 L HN 0.259 nan 8.230 nan 0.000 0.432 306 T N -0.565 114.099 114.554 0.182 0.000 2.746 306 T HA -0.264 4.082 4.350 -0.006 0.000 0.267 306 T C 1.839 176.567 174.700 0.047 0.000 1.039 306 T CA 1.786 64.037 62.100 0.253 0.000 1.142 306 T CB -0.198 68.825 68.868 0.259 0.000 0.866 306 T HN 0.305 nan 8.240 nan 0.000 0.444 307 K N 0.150 120.280 120.400 -0.450 0.000 2.103 307 K HA -0.129 4.187 4.320 -0.006 0.000 0.207 307 K C 2.054 178.443 176.600 -0.352 0.000 1.048 307 K CA 1.220 57.016 56.287 -0.820 0.000 0.930 307 K CB -0.334 31.671 32.500 -0.825 0.000 0.716 307 K HN 0.321 nan 8.250 nan 0.000 0.444 308 F N 0.677 120.431 119.950 -0.327 0.000 2.095 308 F HA -0.188 4.336 4.527 -0.006 0.000 0.298 308 F C 1.520 177.088 175.800 -0.387 0.000 1.104 308 F CA 1.615 59.374 58.000 -0.401 0.000 1.232 308 F CB -0.471 38.180 39.000 -0.582 0.000 0.987 308 F HN -0.023 nan 8.300 nan 0.000 0.475 309 F N 0.373 120.189 119.950 -0.222 0.000 2.365 309 F HA -0.038 4.485 4.527 -0.005 0.000 0.300 309 F C 2.491 178.220 175.800 -0.118 0.000 1.090 309 F CA 0.777 58.684 58.000 -0.155 0.000 1.408 309 F CB -0.916 38.192 39.000 0.181 0.000 1.060 309 F HN 0.095 nan 8.300 nan 0.000 0.534 310 A N 0.283 123.022 122.820 -0.135 0.000 2.121 310 A HA -0.156 4.161 4.320 -0.006 0.000 0.218 310 A C 2.201 179.549 177.584 -0.394 0.000 1.154 310 A CA 1.009 52.681 52.037 -0.609 0.000 0.679 310 A CB -0.559 18.100 19.000 -0.569 0.000 0.795 310 A HN 0.324 nan 8.150 nan 0.000 0.458 311 R N -0.150 120.129 120.500 -0.367 0.000 2.083 311 R HA -0.128 4.209 4.340 -0.006 0.000 0.237 311 R C 0.953 177.121 176.300 -0.221 0.000 1.137 311 R CA 1.666 57.582 56.100 -0.306 0.000 0.951 311 R CB -0.257 29.803 30.300 -0.401 0.000 0.851 311 R HN 0.440 nan 8.270 nan 0.000 0.434 312 D N -1.175 119.107 120.400 -0.195 0.000 2.366 312 D HA 0.147 4.784 4.640 -0.006 0.000 0.205 312 D C 0.888 177.177 176.300 -0.018 0.000 1.022 312 D CA 0.946 54.898 54.000 -0.080 0.000 0.868 312 D CB 0.606 41.393 40.800 -0.022 0.000 0.953 312 D HN 0.341 nan 8.370 nan 0.000 0.514 313 G N 0.626 109.423 108.800 -0.005 0.000 2.796 313 G HA2 -0.112 3.845 3.960 -0.006 0.000 0.571 313 G HA3 -0.112 3.845 3.960 -0.006 0.000 0.571 313 G C 0.947 176.043 174.900 0.327 0.000 1.370 313 G CA -0.082 45.087 45.100 0.114 0.000 0.856 313 G HN 0.282 nan 8.290 nan 0.000 0.538 314 A N -0.296 122.781 122.820 0.429 0.000 1.933 314 A HA 0.016 4.332 4.320 -0.006 0.000 0.218 314 A C 2.213 179.947 177.584 0.250 0.000 1.175 314 A CA 2.331 54.565 52.037 0.328 0.000 0.628 314 A CB -0.328 18.810 19.000 0.231 0.000 0.814 314 A HN 0.709 nan 8.150 nan 0.000 0.444 315 K N -0.877 119.593 120.400 0.117 0.000 2.366 315 K HA -0.013 4.304 4.320 -0.006 0.000 0.198 315 K C 1.674 178.098 176.600 -0.292 0.000 1.044 315 K CA 0.697 56.911 56.287 -0.121 0.000 0.973 315 K CB -0.109 32.328 32.500 -0.106 0.000 0.767 315 K HN 0.462 nan 8.250 nan 0.000 0.475 316 G N 1.117 109.909 108.800 -0.013 0.000 2.985 316 G HA2 0.055 4.012 3.960 -0.006 0.000 0.209 316 G HA3 0.055 4.012 3.960 -0.006 0.000 0.209 316 G C 0.578 175.596 174.900 0.197 0.000 1.165 316 G CA -0.336 44.783 45.100 0.032 0.000 0.776 316 G HN 0.075 nan 8.290 nan 0.000 0.541 317 I N 1.817 122.595 120.570 0.348 0.000 2.683 317 I HA 0.137 4.304 4.170 -0.006 0.000 0.286 317 I C 0.656 177.020 176.117 0.411 0.000 1.175 317 I CA -0.093 61.494 61.300 0.478 0.000 1.429 317 I CB 0.840 39.041 38.000 0.335 0.000 1.371 317 I HN -0.030 nan 8.210 nan 0.000 0.569 318 V N 2.493 122.596 119.914 0.315 0.000 3.181 318 V HA 0.507 4.623 4.120 -0.006 0.000 0.314 318 V C -0.062 175.771 176.094 -0.436 0.000 1.173 318 V CA -0.789 61.478 62.300 -0.056 0.000 1.052 318 V CB 1.940 33.658 31.823 -0.174 0.000 1.123 318 V HN 0.755 nan 8.190 nan 0.000 0.454 319 D N -0.181 119.782 120.400 -0.729 0.000 2.587 319 D HA 0.488 5.124 4.640 -0.006 0.000 0.233 319 D C 0.296 176.082 176.300 -0.857 0.000 1.213 319 D CA 0.473 53.550 54.000 -1.537 0.000 0.827 319 D CB 0.261 40.548 40.800 -0.855 0.000 1.006 319 D HN 1.378 nan 8.370 nan 0.000 0.490 320 G N -0.271 108.210 108.800 -0.532 0.000 2.387 320 G HA2 0.412 4.369 3.960 -0.006 0.000 0.309 320 G HA3 0.412 4.369 3.960 -0.006 0.000 0.309 320 G C -2.053 172.699 174.900 -0.246 0.000 1.641 320 G CA -0.963 44.066 45.100 -0.119 0.000 0.904 320 G HN 0.028 nan 8.290 nan 0.000 0.661 321 Y N 0.238 120.646 120.300 0.180 0.000 2.562 321 Y HA 0.696 5.243 4.550 -0.006 0.000 0.345 321 Y C 0.939 176.880 175.900 0.068 0.000 1.045 321 Y CA -0.551 57.605 58.100 0.094 0.000 1.028 321 Y CB 2.185 40.645 38.460 0.000 0.000 1.297 321 Y HN 0.814 nan 8.280 nan 0.000 0.463 322 T N -0.861 113.797 114.554 0.173 0.000 2.802 322 T HA 0.158 4.505 4.350 -0.006 0.000 0.305 322 T C 1.228 175.924 174.700 -0.007 0.000 1.053 322 T CA -0.268 61.886 62.100 0.089 0.000 1.058 322 T CB 0.407 69.317 68.868 0.069 0.000 0.988 322 T HN 0.739 nan 8.240 nan 0.000 0.539 323 I N -1.045 119.474 120.570 -0.085 0.000 3.001 323 I HA -0.042 4.125 4.170 -0.006 0.000 0.268 323 I C 1.950 177.931 176.117 -0.226 0.000 1.267 323 I CA 0.640 61.818 61.300 -0.204 0.000 1.472 323 I CB -0.607 37.229 38.000 -0.274 0.000 1.089 323 I HN 0.594 nan 8.210 nan 0.000 0.468 324 Q N 1.770 121.494 119.800 -0.127 0.000 2.444 324 Q HA 0.169 4.506 4.340 -0.006 0.000 0.206 324 Q C 1.434 177.346 176.000 -0.146 0.000 0.948 324 Q CA 0.666 56.403 55.803 -0.111 0.000 0.946 324 Q CB 0.581 29.308 28.738 -0.019 0.000 1.027 324 Q HN 0.853 nan 8.270 nan 0.000 0.513 325 G N 0.708 109.382 108.800 -0.211 0.000 2.179 325 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.220 325 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.220 325 G C 0.066 175.088 174.900 0.203 0.000 0.990 325 G CA -0.063 44.934 45.100 -0.172 0.000 0.646 325 G HN 0.232 nan 8.290 nan 0.000 0.517 326 S N 1.425 117.210 115.700 0.142 0.000 2.505 326 S HA 0.407 4.874 4.470 -0.006 0.000 0.276 326 S C 0.601 175.295 174.600 0.156 0.000 1.274 326 S CA -0.248 58.039 58.200 0.146 0.000 1.053 326 S CB 0.996 64.246 63.200 0.082 0.000 0.919 326 S HN 0.417 nan 8.310 nan 0.000 0.490 327 K N 2.686 123.147 120.400 0.101 0.000 2.451 327 K HA 0.111 4.428 4.320 -0.006 0.000 0.280 327 K C 0.955 177.511 176.600 -0.074 0.000 1.020 327 K CA 0.180 56.410 56.287 -0.096 0.000 1.008 327 K CB 0.175 32.607 32.500 -0.114 0.000 0.917 327 K HN 0.678 nan 8.250 nan 0.000 0.478 328 I N -2.035 118.463 120.570 -0.121 0.000 4.240 328 I HA 0.221 4.388 4.170 -0.006 0.000 0.331 328 I C 0.097 176.174 176.117 -0.065 0.000 1.381 328 I CA -0.335 60.936 61.300 -0.049 0.000 1.136 328 I CB 1.091 39.099 38.000 0.013 0.000 1.137 328 I HN 0.270 nan 8.210 nan 0.000 0.411 329 S N 0.659 116.275 115.700 -0.140 0.000 2.565 329 S HA 0.469 4.935 4.470 -0.006 0.000 0.269 329 S C -0.927 173.571 174.600 -0.171 0.000 1.153 329 S CA -0.615 57.516 58.200 -0.114 0.000 0.835 329 S CB 1.574 64.729 63.200 -0.075 0.000 1.122 329 S HN 0.332 nan 8.310 nan 0.000 0.462 330 N N 1.893 120.529 118.700 -0.108 0.000 2.387 330 N HA 0.163 4.900 4.740 -0.006 0.000 0.259 330 N C -1.266 174.217 175.510 -0.045 0.000 1.369 330 N CA -0.270 52.726 53.050 -0.090 0.000 0.867 330 N CB 0.437 38.888 38.487 -0.059 0.000 1.341 330 N HN 0.481 nan 8.380 nan 0.000 0.495 331 N N 0.786 119.456 118.700 -0.049 0.000 2.499 331 N HA 0.046 4.782 4.740 -0.006 0.000 0.281 331 N C -0.579 174.955 175.510 0.039 0.000 1.098 331 N CA 0.054 53.107 53.050 0.005 0.000 0.979 331 N CB 1.112 39.607 38.487 0.012 0.000 1.121 331 N HN 0.230 nan 8.380 nan 0.000 0.466 332 H N 1.391 120.451 119.070 -0.016 0.000 2.623 332 H HA 0.330 4.883 4.556 -0.006 0.000 0.299 332 H C -0.846 174.505 175.328 0.037 0.000 1.052 332 H CA -0.585 55.468 56.048 0.009 0.000 1.231 332 H CB -0.044 29.730 29.762 0.020 0.000 1.389 332 H HN 0.685 nan 8.280 nan 0.000 0.469 333 N N 2.182 120.797 118.700 -0.142 0.000 2.853 333 N HA 0.323 5.060 4.740 -0.006 0.000 0.258 333 N C 0.069 175.539 175.510 -0.067 0.000 1.444 333 N CA -0.371 52.644 53.050 -0.059 0.000 0.837 333 N CB 0.657 39.190 38.487 0.077 0.000 1.489 333 N HN 0.312 nan 8.380 nan 0.000 0.529 334 A N -0.371 122.428 122.820 -0.036 0.000 2.168 334 A HA 0.040 4.357 4.320 -0.006 0.000 0.215 334 A C 1.438 178.947 177.584 -0.126 0.000 1.152 334 A CA 1.072 53.054 52.037 -0.092 0.000 0.716 334 A CB -0.990 17.963 19.000 -0.078 0.000 0.794 334 A HN 0.614 nan 8.150 nan 0.000 0.465 335 S N -1.182 114.504 115.700 -0.023 0.000 2.474 335 S HA 0.015 4.482 4.470 -0.006 0.000 0.235 335 S C 0.990 175.309 174.600 -0.469 0.000 0.997 335 S CA 1.067 59.150 58.200 -0.197 0.000 0.949 335 S CB -0.312 62.930 63.200 0.070 0.000 0.766 335 S HN 0.637 nan 8.310 nan 0.000 0.517 336 F N -0.387 119.435 119.950 -0.212 0.000 2.711 336 F HA 0.443 4.966 4.527 -0.006 0.000 0.296 336 F C 1.554 177.227 175.800 -0.212 0.000 1.096 336 F CA -0.476 57.420 58.000 -0.173 0.000 1.280 336 F CB -0.158 38.794 39.000 -0.079 0.000 1.060 336 F HN 0.089 nan 8.300 nan 0.000 0.608 337 I N -0.114 120.398 120.570 -0.096 0.000 2.206 337 I HA -0.092 4.075 4.170 -0.006 0.000 0.239 337 I C 2.748 178.756 176.117 -0.182 0.000 1.078 337 I CA 1.566 62.774 61.300 -0.153 0.000 1.367 337 I CB -1.047 36.839 38.000 -0.191 0.000 1.078 337 I HN 0.165 nan 8.210 nan 0.000 0.413 338 G N 1.556 110.234 108.800 -0.202 0.000 2.442 338 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.219 338 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.219 338 G C -0.706 174.085 174.900 -0.181 0.000 1.141 338 G CA 0.745 45.724 45.100 -0.202 0.000 0.763 338 G HN 0.306 nan 8.290 nan 0.000 0.554 339 P HA -0.018 nan 4.420 nan 0.000 0.218 339 P C 2.057 179.320 177.300 -0.061 0.000 1.149 339 P CA 0.596 63.627 63.100 -0.116 0.000 0.817 339 P CB -0.000 31.605 31.700 -0.159 0.000 0.785 340 V N 0.160 119.980 119.914 -0.156 0.000 2.358 340 V HA -0.218 3.899 4.120 -0.006 0.000 0.246 340 V C 2.471 178.488 176.094 -0.128 0.000 1.047 340 V CA 2.091 64.276 62.300 -0.192 0.000 1.035 340 V CB -1.773 29.774 31.823 -0.459 0.000 0.658 340 V HN 0.091 nan 8.190 nan 0.000 0.452 341 A N 0.286 123.022 122.820 -0.139 0.000 1.908 341 A HA -0.190 4.127 4.320 -0.006 0.000 0.218 341 A C 2.444 180.028 177.584 -0.001 0.000 1.181 341 A CA 2.318 54.296 52.037 -0.099 0.000 0.627 341 A CB -0.823 18.131 19.000 -0.077 0.000 0.818 341 A HN 0.580 nan 8.150 nan 0.000 0.445 342 A N -0.146 122.720 122.820 0.076 0.000 1.877 342 A HA 0.126 4.442 4.320 -0.006 0.000 0.216 342 A C 2.538 180.266 177.584 0.240 0.000 1.186 342 A CA 2.269 54.472 52.037 0.277 0.000 0.620 342 A CB -1.141 18.095 19.000 0.394 0.000 0.822 342 A HN 1.174 nan 8.150 nan 0.000 0.443 343 A N 0.303 123.203 122.820 0.132 0.000 1.978 343 A HA -0.127 4.190 4.320 -0.006 0.000 0.220 343 A C 2.459 180.108 177.584 0.109 0.000 1.170 343 A CA 2.393 54.497 52.037 0.112 0.000 0.636 343 A CB -1.008 18.063 19.000 0.117 0.000 0.810 343 A HN 1.132 nan 8.150 nan 0.000 0.448 344 S N -0.834 114.912 115.700 0.076 0.000 2.474 344 S HA -0.111 4.356 4.470 -0.006 0.000 0.235 344 S C 1.818 176.467 174.600 0.083 0.000 0.997 344 S CA 1.306 59.553 58.200 0.078 0.000 0.949 344 S CB -0.520 62.656 63.200 -0.040 0.000 0.766 344 S HN 0.416 nan 8.310 nan 0.000 0.517 345 M N 2.523 122.174 119.600 0.085 0.000 2.267 345 M HA -0.068 4.409 4.480 -0.006 0.000 0.263 345 M C 2.334 178.718 176.300 0.140 0.000 1.063 345 M CA 1.866 57.221 55.300 0.091 0.000 1.090 345 M CB -1.919 30.724 32.600 0.073 0.000 1.392 345 M HN 0.747 nan 8.290 nan 0.000 0.422 346 T N -2.955 111.648 114.554 0.082 0.000 3.148 346 T HA 0.283 4.630 4.350 -0.006 0.000 0.253 346 T C 1.289 175.925 174.700 -0.108 0.000 1.134 346 T CA 0.872 62.903 62.100 -0.115 0.000 1.051 346 T CB -0.151 68.522 68.868 -0.324 0.000 0.959 346 T HN 0.600 nan 8.240 nan 0.000 0.525 347 G N 0.433 109.256 108.800 0.038 0.000 2.143 347 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.175 347 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.175 347 G C 0.214 175.150 174.900 0.059 0.000 1.004 347 G CA 0.249 45.379 45.100 0.051 0.000 0.671 347 G HN 0.518 nan 8.290 nan 0.000 0.512 348 Y N 1.362 121.686 120.300 0.040 0.000 2.128 348 Y HA 0.196 4.742 4.550 -0.006 0.000 0.284 348 Y C 0.735 176.687 175.900 0.086 0.000 1.154 348 Y CA 2.141 60.280 58.100 0.064 0.000 1.149 348 Y CB 0.506 39.027 38.460 0.102 0.000 0.976 348 Y HN 0.267 nan 8.280 nan 0.000 0.505 349 D N -0.970 119.288 120.400 -0.236 0.000 2.419 349 D HA 0.116 4.752 4.640 -0.006 0.000 0.219 349 D C 0.007 176.329 176.300 0.036 0.000 1.349 349 D CA -0.201 53.651 54.000 -0.247 0.000 0.964 349 D CB 0.240 40.796 40.800 -0.407 0.000 1.463 349 D HN 0.277 nan 8.370 nan 0.000 0.573 350 L N 2.845 124.075 121.223 0.012 0.000 2.291 350 L HA 0.002 4.339 4.340 -0.006 0.000 0.214 350 L C 2.234 179.141 176.870 0.061 0.000 1.120 350 L CA 0.417 55.282 54.840 0.042 0.000 0.799 350 L CB -0.195 41.878 42.059 0.024 0.000 0.925 350 L HN 0.483 nan 8.230 nan 0.000 0.446 351 N N 0.597 119.338 118.700 0.069 0.000 2.106 351 N HA -0.242 4.494 4.740 -0.006 0.000 0.188 351 N C 2.055 177.676 175.510 0.185 0.000 1.029 351 N CA 1.235 54.342 53.050 0.096 0.000 0.848 351 N CB -0.041 38.488 38.487 0.070 0.000 1.007 351 N HN 0.197 nan 8.380 nan 0.000 0.423 352 F N 2.225 122.200 119.950 0.041 0.000 2.126 352 F HA -0.047 4.477 4.527 -0.005 0.000 0.299 352 F C 2.391 178.249 175.800 0.096 0.000 1.096 352 F CA 1.194 59.246 58.000 0.085 0.000 1.255 352 F CB -0.959 38.126 39.000 0.142 0.000 0.997 352 F HN 0.116 nan 8.300 nan 0.000 0.479 353 A N 0.644 123.487 122.820 0.038 0.000 1.908 353 A HA -0.224 4.093 4.320 -0.006 0.000 0.218 353 A C 2.360 179.938 177.584 -0.010 0.000 1.181 353 A CA 1.876 53.875 52.037 -0.064 0.000 0.627 353 A CB -0.666 18.337 19.000 0.005 0.000 0.818 353 A HN 0.377 nan 8.150 nan 0.000 0.445 354 K N -0.281 120.149 120.400 0.050 0.000 2.057 354 K HA -0.161 4.156 4.320 -0.006 0.000 0.207 354 K C 1.871 178.542 176.600 0.118 0.000 1.049 354 K CA 1.567 57.908 56.287 0.089 0.000 0.931 354 K CB -0.306 32.236 32.500 0.070 0.000 0.714 354 K HN 0.689 nan 8.250 nan 0.000 0.440 355 E N 0.915 121.175 120.200 0.100 0.000 2.085 355 E HA -0.156 4.190 4.350 -0.006 0.000 0.194 355 E C 2.164 178.783 176.600 0.031 0.000 0.994 355 E CA 0.890 57.352 56.400 0.103 0.000 0.801 355 E CB -0.152 29.666 29.700 0.198 0.000 0.743 355 E HN 0.206 nan 8.360 nan 0.000 0.453 356 L N 0.039 121.212 121.223 -0.083 0.000 2.093 356 L HA -0.183 4.153 4.340 -0.006 0.000 0.208 356 L C 2.519 179.345 176.870 -0.073 0.000 1.085 356 L CA 1.039 55.788 54.840 -0.152 0.000 0.755 356 L CB -0.461 41.392 42.059 -0.344 0.000 0.904 356 L HN 0.192 nan 8.230 nan 0.000 0.435 357 Y N 1.218 121.463 120.300 -0.091 0.000 2.097 357 Y HA -0.304 4.242 4.550 -0.005 0.000 0.282 357 Y C 2.742 178.621 175.900 -0.034 0.000 1.152 357 Y CA 1.613 59.676 58.100 -0.061 0.000 1.136 357 Y CB -0.245 38.186 38.460 -0.048 0.000 0.975 357 Y HN -0.032 nan 8.280 nan 0.000 0.498 358 R N -0.210 120.204 120.500 -0.144 0.000 2.091 358 R HA -0.208 4.129 4.340 -0.006 0.000 0.238 358 R C 2.201 178.390 176.300 -0.185 0.000 1.136 358 R CA 1.685 57.672 56.100 -0.188 0.000 0.959 358 R CB -0.390 29.919 30.300 0.014 0.000 0.856 358 R HN 0.329 nan 8.270 nan 0.000 0.437 359 E N 0.090 120.229 120.200 -0.101 0.000 2.110 359 E HA -0.117 4.229 4.350 -0.006 0.000 0.193 359 E C 1.661 178.188 176.600 -0.122 0.000 0.988 359 E CA 1.675 58.044 56.400 -0.051 0.000 0.804 359 E CB -0.046 29.672 29.700 0.030 0.000 0.745 359 E HN 0.175 nan 8.360 nan 0.000 0.458 360 T N -0.317 114.120 114.554 -0.195 0.000 2.746 360 T HA -0.133 4.214 4.350 -0.006 0.000 0.267 360 T C 1.864 176.430 174.700 -0.225 0.000 1.039 360 T CA 1.441 63.413 62.100 -0.213 0.000 1.142 360 T CB -0.328 68.409 68.868 -0.219 0.000 0.866 360 T HN 0.014 nan 8.240 nan 0.000 0.444 361 V N 1.655 121.373 119.914 -0.326 0.000 2.343 361 V HA -0.139 3.978 4.120 -0.006 0.000 0.247 361 V C 2.879 178.892 176.094 -0.134 0.000 1.051 361 V CA 1.672 63.822 62.300 -0.251 0.000 1.036 361 V CB -1.164 30.454 31.823 -0.341 0.000 0.654 361 V HN 0.529 nan 8.190 nan 0.000 0.451 362 A N -0.571 122.180 122.820 -0.116 0.000 1.969 362 A HA -0.007 4.309 4.320 -0.006 0.000 0.218 362 A C 1.285 178.853 177.584 -0.027 0.000 1.169 362 A CA 0.940 52.948 52.037 -0.049 0.000 0.635 362 A CB -0.269 18.719 19.000 -0.019 0.000 0.810 362 A HN 0.359 nan 8.150 nan 0.000 0.445 363 V N 0.972 120.857 119.914 -0.048 0.000 2.333 363 V HA 0.339 4.456 4.120 -0.006 0.000 0.274 363 V C -0.085 175.982 176.094 -0.044 0.000 1.028 363 V CA -0.403 61.873 62.300 -0.041 0.000 0.851 363 V CB 0.845 32.608 31.823 -0.099 0.000 1.000 363 V HN 0.411 nan 8.190 nan 0.000 0.456 364 K N 3.405 123.801 120.400 -0.008 0.000 2.376 364 K HA 0.430 4.747 4.320 -0.006 0.000 0.257 364 K C -0.934 175.691 176.600 0.042 0.000 0.939 364 K CA -0.737 55.556 56.287 0.010 0.000 0.809 364 K CB 1.443 33.953 32.500 0.016 0.000 1.121 364 K HN 0.586 nan 8.250 nan 0.000 0.425 365 D N 1.788 122.225 120.400 0.062 0.000 2.362 365 D HA -0.005 4.632 4.640 -0.006 0.000 0.242 365 D C 0.227 176.607 176.300 0.133 0.000 1.132 365 D CA 0.134 54.200 54.000 0.111 0.000 0.907 365 D CB 1.333 42.223 40.800 0.151 0.000 1.195 365 D HN 0.630 nan 8.370 nan 0.000 0.429 366 S N 0.554 116.356 115.700 0.171 0.000 2.584 366 S HA -0.021 4.445 4.470 -0.006 0.000 0.270 366 S C 1.033 175.749 174.600 0.193 0.000 1.346 366 S CA -0.376 57.927 58.200 0.172 0.000 1.018 366 S CB 1.388 64.704 63.200 0.194 0.000 0.899 366 S HN 0.388 nan 8.310 nan 0.000 0.542 367 E N 0.385 120.670 120.200 0.141 0.000 2.285 367 E HA -0.055 4.292 4.350 -0.006 0.000 0.194 367 E C 1.472 178.124 176.600 0.087 0.000 0.997 367 E CA 0.906 57.370 56.400 0.107 0.000 0.845 367 E CB -0.563 29.183 29.700 0.075 0.000 0.782 367 E HN 0.831 nan 8.360 nan 0.000 0.491 368 Y N -0.460 119.809 120.300 -0.051 0.000 2.207 368 Y HA -0.240 4.306 4.550 -0.006 0.000 0.287 368 Y C 0.766 176.447 175.900 -0.365 0.000 1.156 368 Y CA 1.754 59.707 58.100 -0.246 0.000 1.182 368 Y CB -0.085 38.147 38.460 -0.379 0.000 0.979 368 Y HN 0.108 nan 8.280 nan 0.000 0.521 369 Y N -0.888 119.483 120.300 0.119 0.000 2.625 369 Y HA 0.296 4.843 4.550 -0.005 0.000 0.285 369 Y C 1.901 177.870 175.900 0.114 0.000 1.168 369 Y CA -0.023 58.134 58.100 0.095 0.000 1.250 369 Y CB 0.121 38.688 38.460 0.179 0.000 1.130 369 Y HN 0.106 nan 8.280 nan 0.000 0.526 370 G N -0.903 108.001 108.800 0.173 0.000 2.848 370 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.208 370 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.208 370 G C 1.145 176.143 174.900 0.163 0.000 1.152 370 G CA 0.262 45.453 45.100 0.152 0.000 0.789 370 G HN 0.489 nan 8.290 nan 0.000 0.531 371 Y N 0.095 120.460 120.300 0.108 0.000 2.138 371 Y HA 0.007 4.554 4.550 -0.005 0.000 0.286 371 Y C 2.308 178.385 175.900 0.295 0.000 1.115 371 Y CA 1.288 59.480 58.100 0.153 0.000 1.105 371 Y CB -0.505 38.029 38.460 0.123 0.000 1.004 371 Y HN 0.139 nan 8.280 nan 0.000 0.494 372 Y N 0.548 120.740 120.300 -0.180 0.000 2.153 372 Y HA 0.086 4.632 4.550 -0.006 0.000 0.289 372 Y C 2.570 178.385 175.900 -0.141 0.000 1.119 372 Y CA 1.818 59.727 58.100 -0.320 0.000 1.116 372 Y CB -0.931 37.584 38.460 0.091 0.000 1.004 372 Y HN 0.182 nan 8.280 nan 0.000 0.501 373 G N 0.163 108.946 108.800 -0.030 0.000 2.418 373 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.217 373 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.217 373 G C 1.447 176.240 174.900 -0.178 0.000 1.158 373 G CA 1.111 46.121 45.100 -0.149 0.000 0.771 373 G HN 0.380 nan 8.290 nan 0.000 0.545 374 N N 0.619 119.289 118.700 -0.051 0.000 2.396 374 N HA -0.006 4.730 4.740 -0.006 0.000 0.180 374 N C 2.421 177.939 175.510 0.014 0.000 1.028 374 N CA 0.854 53.908 53.050 0.006 0.000 0.893 374 N CB -0.038 38.512 38.487 0.104 0.000 0.967 374 N HN 0.210 nan 8.380 nan 0.000 0.440 375 S N 0.900 116.580 115.700 -0.034 0.000 2.357 375 S HA 0.092 4.559 4.470 -0.006 0.000 0.221 375 S C 2.034 176.319 174.600 -0.525 0.000 1.031 375 S CA 0.487 58.615 58.200 -0.119 0.000 0.982 375 S CB -0.121 63.072 63.200 -0.012 0.000 0.853 375 S HN 0.246 nan 8.310 nan 0.000 0.458 376 L N 1.225 122.039 121.223 -0.681 0.000 2.083 376 L HA -0.113 4.224 4.340 -0.006 0.000 0.209 376 L C 2.716 179.216 176.870 -0.617 0.000 1.083 376 L CA 1.265 55.608 54.840 -0.828 0.000 0.752 376 L CB -0.521 41.033 42.059 -0.841 0.000 0.899 376 L HN 0.290 nan 8.230 nan 0.000 0.433 377 R N 0.462 120.716 120.500 -0.410 0.000 2.083 377 R HA -0.228 4.109 4.340 -0.006 0.000 0.237 377 R C 2.335 178.479 176.300 -0.260 0.000 1.137 377 R CA 1.697 57.626 56.100 -0.285 0.000 0.951 377 R CB -0.278 29.917 30.300 -0.175 0.000 0.851 377 R HN 0.188 nan 8.270 nan 0.000 0.434 378 L N 0.932 122.006 121.223 -0.247 0.000 2.056 378 L HA -0.051 4.285 4.340 -0.006 0.000 0.207 378 L C 2.062 178.782 176.870 -0.251 0.000 1.078 378 L CA 1.472 56.205 54.840 -0.180 0.000 0.749 378 L CB -0.347 41.613 42.059 -0.165 0.000 0.901 378 L HN 0.255 nan 8.230 nan 0.000 0.433 379 L N -0.947 119.998 121.223 -0.462 0.000 2.017 379 L HA -0.223 4.114 4.340 -0.006 0.000 0.208 379 L C 2.523 179.064 176.870 -0.549 0.000 1.073 379 L CA 1.934 56.426 54.840 -0.580 0.000 0.745 379 L CB -1.109 40.390 42.059 -0.933 0.000 0.894 379 L HN 0.480 nan 8.230 nan 0.000 0.432 380 T N -2.366 111.825 114.554 -0.605 0.000 2.867 380 T HA -0.123 4.224 4.350 -0.006 0.000 0.268 380 T C 1.876 176.516 174.700 -0.100 0.000 1.057 380 T CA 0.762 62.641 62.100 -0.368 0.000 1.136 380 T CB -0.495 68.143 68.868 -0.383 0.000 0.874 380 T HN 0.188 nan 8.240 nan 0.000 0.466 381 L N 0.284 121.445 121.223 -0.104 0.000 2.046 381 L HA 0.006 4.343 4.340 -0.006 0.000 0.208 381 L C 2.824 179.734 176.870 0.065 0.000 1.077 381 L CA 1.181 56.034 54.840 0.022 0.000 0.747 381 L CB -0.640 41.438 42.059 0.032 0.000 0.896 381 L HN 0.254 nan 8.230 nan 0.000 0.432 382 L N -1.413 119.827 121.223 0.029 0.000 2.013 382 L HA -0.309 4.028 4.340 -0.006 0.000 0.212 382 L C 2.665 179.657 176.870 0.203 0.000 1.073 382 L CA 1.609 56.496 54.840 0.078 0.000 0.753 382 L CB -0.713 41.356 42.059 0.017 0.000 0.890 382 L HN 0.265 nan 8.230 nan 0.000 0.432 383 Y N 1.349 121.693 120.300 0.073 0.000 2.114 383 Y HA -0.232 4.314 4.550 -0.006 0.000 0.284 383 Y C 2.377 178.433 175.900 0.260 0.000 1.143 383 Y CA 1.820 60.058 58.100 0.231 0.000 1.135 383 Y CB -0.384 38.160 38.460 0.140 0.000 0.980 383 Y HN 0.225 nan 8.280 nan 0.000 0.499 384 I N -1.102 119.384 120.570 -0.141 0.000 3.001 384 I HA -0.021 4.146 4.170 -0.006 0.000 0.268 384 I C 1.471 177.531 176.117 -0.096 0.000 1.267 384 I CA 1.590 62.748 61.300 -0.237 0.000 1.472 384 I CB -0.803 37.145 38.000 -0.087 0.000 1.089 384 I HN 0.348 nan 8.210 nan 0.000 0.468 385 T N -2.397 112.151 114.554 -0.010 0.000 3.086 385 T HA 0.433 4.780 4.350 -0.006 0.000 0.250 385 T C 1.434 176.111 174.700 -0.037 0.000 1.074 385 T CA 0.291 62.366 62.100 -0.041 0.000 0.988 385 T CB 0.171 69.050 68.868 0.018 0.000 0.988 385 T HN 0.696 nan 8.240 nan 0.000 0.530 386 G N 1.898 110.702 108.800 0.007 0.000 2.132 386 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.228 386 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.228 386 G C 0.305 175.137 174.900 -0.112 0.000 1.000 386 G CA -0.027 44.963 45.100 -0.184 0.000 0.693 386 G HN 0.540 nan 8.290 nan 0.000 0.515 387 N N -0.504 118.257 118.700 0.101 0.000 2.401 387 N HA 0.292 5.028 4.740 -0.006 0.000 0.264 387 N C -0.645 174.976 175.510 0.184 0.000 1.238 387 N CA -0.154 53.002 53.050 0.178 0.000 0.889 387 N CB 0.352 38.944 38.487 0.174 0.000 1.196 387 N HN 0.320 nan 8.380 nan 0.000 0.511 388 F N 2.485 122.487 119.950 0.086 0.000 2.593 388 F HA 0.374 4.897 4.527 -0.006 0.000 0.336 388 F C -2.473 173.571 175.800 0.407 0.000 1.491 388 F CA -2.022 56.079 58.000 0.167 0.000 1.114 388 F CB 1.094 40.322 39.000 0.381 0.000 1.468 388 F HN -0.118 nan 8.300 nan 0.000 0.579 389 P HA 0.034 nan 4.420 nan 0.000 0.274 389 P C -0.190 176.557 177.300 -0.921 0.000 1.237 389 P CA -0.288 62.611 63.100 -0.335 0.000 0.793 389 P CB 0.746 32.089 31.700 -0.595 0.000 0.977 390 N N 2.799 120.454 118.700 -1.742 0.000 2.359 390 N HA -0.044 4.692 4.740 -0.006 0.000 0.261 390 N C -1.272 173.374 175.510 -1.440 0.000 1.267 390 N CA -1.369 50.253 53.050 -2.380 0.000 0.864 390 N CB -0.083 37.323 38.487 -1.802 0.000 1.063 390 N HN 0.256 nan 8.380 nan 0.000 0.474 391 P HA -0.083 nan 4.420 nan 0.000 0.230 391 P C 0.949 177.786 177.300 -0.771 0.000 1.158 391 P CA 0.959 63.246 63.100 -1.355 0.000 0.769 391 P CB 0.312 30.876 31.700 -1.893 0.000 0.807 392 L N -0.619 120.215 121.223 -0.647 0.000 2.591 392 L HA 0.082 4.419 4.340 -0.006 0.000 0.228 392 L C 1.652 178.328 176.870 -0.323 0.000 1.133 392 L CA 0.032 54.651 54.840 -0.369 0.000 0.880 392 L CB -0.491 41.431 42.059 -0.229 0.000 1.033 392 L HN 0.033 nan 8.230 nan 0.000 0.450 393 S N -1.750 113.696 115.700 -0.424 0.000 2.671 393 S HA 0.131 4.598 4.470 -0.006 0.000 0.272 393 S C 0.017 174.460 174.600 -0.261 0.000 1.174 393 S CA -0.766 57.235 58.200 -0.332 0.000 1.004 393 S CB 1.285 64.241 63.200 -0.407 0.000 1.077 393 S HN 0.045 nan 8.310 nan 0.000 0.553 394 D N 0.780 121.058 120.400 -0.203 0.000 2.338 394 D HA 0.271 4.907 4.640 -0.006 0.000 0.255 394 D C -0.090 176.122 176.300 -0.148 0.000 1.237 394 D CA -0.006 53.902 54.000 -0.152 0.000 0.883 394 D CB -0.262 40.465 40.800 -0.121 0.000 1.087 394 D HN 0.461 nan 8.370 nan 0.000 0.485 395 L N 0.000 121.150 121.223 -0.122 0.000 2.949 395 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 395 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 395 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502