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 3c6k_1_B DATA FIRST_RESID 6 DATA SEQUENCE SRHSTLDFML GXXXDGETIL KGLQSIFQEQ GMAESVHTWQ DHGYLATYTN DATA SEQUENCE KNGSFANLRI YPHGLVLLDL QSYDXXXQGK EEIDSILNKV EERMKELSXX DATA SEQUENCE XXXRVKRLPP IVRGGAIDRY WPTADGRLVE YDIDEVVYDE DSPYQNIKIL DATA SEQUENCE HSKQFGNILI LSGDVNLAES DLAYTRAIMG SGKEDYTGKD VLILGGGDGG DATA SEQUENCE ILCEIVKLKP KMVTMVEIDQ MVIDGCKKYM RKXXXXVLDN LKGDCYQVLI DATA SEQUENCE EDCIPVLKRY AKEGREFDYV INDLTAVPIS TSPXXXSTWE FLRLILDLSM DATA SEQUENCE KVLKQDGKYF TQGNCVNLTE ALSLYEEQLG RLYCPVEFSK EIVCVPSYLE DATA SEQUENCE LWVFYTVWKK AKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.613 174.600 0.022 0.000 1.055 6 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 6 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 7 R N 1.088 121.605 120.500 0.029 0.000 2.480 7 R HA 0.594 4.934 4.340 0.000 0.000 0.306 7 R C -1.858 174.464 176.300 0.036 0.000 0.958 7 R CA -0.307 55.817 56.100 0.039 0.000 0.861 7 R CB 0.976 31.293 30.300 0.029 0.000 1.171 7 R HN 0.363 nan 8.270 nan 0.000 0.445 8 H N 1.570 120.613 119.070 -0.046 0.000 2.587 8 H HA 0.418 4.974 4.556 0.000 0.000 0.325 8 H C -1.261 174.039 175.328 -0.046 0.000 1.012 8 H CA -0.175 55.833 56.048 -0.068 0.000 1.213 8 H CB 1.331 31.049 29.762 -0.074 0.000 1.431 8 H HN 0.512 nan 8.280 nan 0.000 0.492 9 S N 3.248 118.732 115.700 -0.360 0.000 2.537 9 S HA 0.513 4.983 4.470 0.000 0.000 0.301 9 S C -0.570 173.886 174.600 -0.241 0.000 1.092 9 S CA -0.743 57.343 58.200 -0.190 0.000 1.048 9 S CB 1.610 64.737 63.200 -0.121 0.000 1.053 9 S HN 0.794 nan 8.310 nan 0.000 0.501 10 T N -0.223 114.283 114.554 -0.080 0.000 2.906 10 T HA 0.791 5.141 4.350 0.000 0.000 0.295 10 T C -1.229 173.453 174.700 -0.029 0.000 1.061 10 T CA -0.819 61.264 62.100 -0.029 0.000 1.000 10 T CB 1.343 70.242 68.868 0.050 0.000 1.103 10 T HN 0.370 nan 8.240 nan 0.000 0.486 11 L N 1.713 122.925 121.223 -0.017 0.000 2.505 11 L HA 0.651 4.991 4.340 0.000 0.000 0.266 11 L C -1.999 174.806 176.870 -0.108 0.000 0.954 11 L CA -0.362 54.419 54.840 -0.097 0.000 0.852 11 L CB 2.123 44.158 42.059 -0.040 0.000 1.282 11 L HN 0.787 nan 8.230 nan 0.000 0.403 12 D N 4.698 124.951 120.400 -0.245 0.000 2.505 12 D HA 0.508 5.148 4.640 0.000 0.000 0.249 12 D C -1.171 174.935 176.300 -0.324 0.000 1.082 12 D CA 0.367 54.287 54.000 -0.134 0.000 0.839 12 D CB 1.498 42.263 40.800 -0.059 0.000 1.317 12 D HN 0.162 nan 8.370 nan 0.000 0.497 13 F N 1.219 121.196 119.950 0.046 0.000 2.467 13 F HA 0.437 4.965 4.527 0.000 0.000 0.336 13 F C 0.013 175.829 175.800 0.027 0.000 1.123 13 F CA -0.954 57.067 58.000 0.036 0.000 0.964 13 F CB 1.380 40.405 39.000 0.041 0.000 1.136 13 F HN -0.040 nan 8.300 nan 0.000 0.447 14 M N 5.563 125.265 119.600 0.170 0.000 2.044 14 M HA 0.531 5.011 4.480 0.000 0.000 0.333 14 M C -0.769 175.598 176.300 0.111 0.000 1.004 14 M CA 0.090 55.454 55.300 0.107 0.000 0.954 14 M CB 0.855 33.492 32.600 0.061 0.000 1.468 14 M HN 0.464 nan 8.290 nan 0.000 0.414 15 L N 0.517 121.798 121.223 0.097 0.000 2.563 15 L HA 1.057 5.397 4.340 0.000 0.000 0.255 15 L C 0.869 177.780 176.870 0.068 0.000 1.444 15 L CA -1.158 53.731 54.840 0.082 0.000 1.526 15 L CB 0.117 42.221 42.059 0.074 0.000 1.929 15 L HN 0.737 nan 8.230 nan 0.000 0.563 21 G N 2.406 111.280 108.800 0.122 0.000 2.459 21 G HA2 -0.289 3.672 3.960 0.000 0.000 0.217 21 G HA3 -0.289 3.672 3.960 0.000 0.000 0.217 21 G C 1.113 176.046 174.900 0.055 0.000 1.183 21 G CA 1.178 46.385 45.100 0.178 0.000 0.776 21 G HN 0.596 nan 8.290 nan 0.000 0.552 22 E N 0.096 120.327 120.200 0.051 0.000 2.077 22 E HA -0.152 4.198 4.350 0.000 0.000 0.193 22 E C 2.426 178.960 176.600 -0.110 0.000 0.989 22 E CA 1.671 57.979 56.400 -0.152 0.000 0.800 22 E CB -0.311 29.378 29.700 -0.019 0.000 0.746 22 E HN 0.391 nan 8.360 nan 0.000 0.452 23 T N 1.199 115.730 114.554 -0.039 0.000 2.746 23 T HA -0.119 4.231 4.350 0.000 0.000 0.267 23 T C 1.934 176.606 174.700 -0.045 0.000 1.039 23 T CA 1.432 63.512 62.100 -0.034 0.000 1.142 23 T CB -0.192 68.668 68.868 -0.014 0.000 0.866 23 T HN 0.196 nan 8.240 nan 0.000 0.444 24 I N 0.532 121.075 120.570 -0.044 0.000 2.202 24 I HA -0.099 4.071 4.170 0.000 0.000 0.242 24 I C 2.339 178.427 176.117 -0.048 0.000 1.091 24 I CA 0.718 61.987 61.300 -0.051 0.000 1.368 24 I CB -0.418 37.555 38.000 -0.045 0.000 1.058 24 I HN 0.133 nan 8.210 nan 0.000 0.410 25 L N 1.220 122.391 121.223 -0.087 0.000 1.971 25 L HA -0.271 4.069 4.340 0.000 0.000 0.215 25 L C 2.468 179.306 176.870 -0.053 0.000 1.072 25 L CA 2.046 56.824 54.840 -0.104 0.000 0.758 25 L CB -0.548 41.324 42.059 -0.312 0.000 0.889 25 L HN 0.083 nan 8.230 nan 0.000 0.433 26 K N -0.789 119.564 120.400 -0.078 0.000 2.057 26 K HA -0.061 4.259 4.320 0.000 0.000 0.206 26 K C 1.976 178.570 176.600 -0.011 0.000 1.050 26 K CA 1.139 57.403 56.287 -0.038 0.000 0.935 26 K CB -0.694 31.777 32.500 -0.049 0.000 0.715 26 K HN 0.575 nan 8.250 nan 0.000 0.439 27 G N 0.972 109.760 108.800 -0.020 0.000 2.470 27 G HA2 -0.173 3.788 3.960 0.000 0.000 0.220 27 G HA3 -0.173 3.788 3.960 0.000 0.000 0.220 27 G C 1.329 176.225 174.900 -0.005 0.000 1.121 27 G CA 0.442 45.531 45.100 -0.018 0.000 0.766 27 G HN 0.115 nan 8.290 nan 0.000 0.553 28 L N 0.138 121.377 121.223 0.027 0.000 2.513 28 L HA 0.077 4.418 4.340 0.000 0.000 0.222 28 L C 2.973 179.941 176.870 0.162 0.000 1.096 28 L CA 0.491 55.378 54.840 0.078 0.000 0.857 28 L CB -0.055 42.083 42.059 0.133 0.000 1.026 28 L HN 0.398 nan 8.230 nan 0.000 0.469 29 Q N -0.012 119.877 119.800 0.149 0.000 2.224 29 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 29 Q C 2.043 178.136 176.000 0.155 0.000 0.970 29 Q CA 1.694 57.622 55.803 0.209 0.000 0.865 29 Q CB -0.405 28.434 28.738 0.168 0.000 0.922 29 Q HN 0.438 nan 8.270 nan 0.000 0.445 30 S N 0.668 116.407 115.700 0.065 0.000 2.453 30 S HA -0.059 4.411 4.470 0.000 0.000 0.231 30 S C 1.879 176.451 174.600 -0.047 0.000 1.005 30 S CA 0.536 58.747 58.200 0.017 0.000 0.949 30 S CB -0.451 62.747 63.200 -0.002 0.000 0.774 30 S HN 0.368 nan 8.310 nan 0.000 0.510 31 I N 0.591 121.089 120.570 -0.121 0.000 2.163 31 I HA -0.169 4.002 4.170 0.000 0.000 0.243 31 I C 2.106 177.969 176.117 -0.423 0.000 1.085 31 I CA 1.663 62.766 61.300 -0.329 0.000 1.347 31 I CB -0.419 37.265 38.000 -0.527 0.000 1.044 31 I HN 0.232 nan 8.210 nan 0.000 0.408 32 F N 0.122 119.930 119.950 -0.236 0.000 2.149 32 F HA -0.156 4.371 4.527 0.000 0.000 0.294 32 F C 2.723 178.454 175.800 -0.116 0.000 1.095 32 F CA 1.153 58.981 58.000 -0.286 0.000 1.276 32 F CB -0.819 37.722 39.000 -0.766 0.000 1.023 32 F HN 0.012 nan 8.300 nan 0.000 0.480 33 Q N 0.788 120.657 119.800 0.115 0.000 2.077 33 Q HA -0.301 4.040 4.340 0.000 0.000 0.206 33 Q C 2.279 178.304 176.000 0.042 0.000 0.989 33 Q CA 2.145 58.005 55.803 0.094 0.000 0.853 33 Q CB -0.328 28.462 28.738 0.087 0.000 0.907 33 Q HN 0.561 nan 8.270 nan 0.000 0.418 34 E N -0.639 119.562 120.200 0.002 0.000 2.265 34 E HA -0.210 4.140 4.350 0.000 0.000 0.196 34 E C 1.454 178.040 176.600 -0.022 0.000 0.996 34 E CA 0.736 57.125 56.400 -0.017 0.000 0.832 34 E CB 0.163 29.839 29.700 -0.040 0.000 0.756 34 E HN 0.365 nan 8.360 nan 0.000 0.491 35 Q N -0.444 119.339 119.800 -0.029 0.000 2.444 35 Q HA 0.043 4.384 4.340 0.000 0.000 0.206 35 Q C 1.085 177.096 176.000 0.018 0.000 0.948 35 Q CA 0.896 56.687 55.803 -0.019 0.000 0.946 35 Q CB 0.762 29.475 28.738 -0.043 0.000 1.027 35 Q HN 0.518 nan 8.270 nan 0.000 0.513 36 G N 0.743 109.564 108.800 0.034 0.000 2.132 36 G HA2 -0.267 3.694 3.960 0.000 0.000 0.234 36 G HA3 -0.267 3.694 3.960 0.000 0.000 0.234 36 G C 0.151 175.095 174.900 0.075 0.000 0.989 36 G CA 0.212 45.340 45.100 0.046 0.000 0.676 36 G HN 0.249 nan 8.290 nan 0.000 0.522 37 M N 0.731 120.399 119.600 0.114 0.000 2.274 37 M HA 0.593 5.073 4.480 0.000 0.000 0.344 37 M C 0.757 177.167 176.300 0.183 0.000 1.161 37 M CA 0.063 55.464 55.300 0.169 0.000 1.126 37 M CB 1.457 34.207 32.600 0.250 0.000 1.522 37 M HN 0.424 nan 8.290 nan 0.000 0.461 38 A N 2.445 125.358 122.820 0.155 0.000 2.331 38 A HA 0.379 4.699 4.320 0.000 0.000 0.283 38 A C -0.436 177.214 177.584 0.111 0.000 1.142 38 A CA -0.407 51.697 52.037 0.111 0.000 0.812 38 A CB 0.381 19.415 19.000 0.055 0.000 1.074 38 A HN 0.849 nan 8.150 nan 0.000 0.497 39 E N 2.082 122.310 120.200 0.047 0.000 2.191 39 E HA 0.517 4.867 4.350 0.000 0.000 0.263 39 E C -1.043 175.459 176.600 -0.164 0.000 0.881 39 E CA -0.472 55.851 56.400 -0.127 0.000 0.757 39 E CB 1.199 30.905 29.700 0.010 0.000 1.147 39 E HN 0.610 nan 8.360 nan 0.000 0.414 40 S N 2.137 117.690 115.700 -0.246 0.000 2.578 40 S HA 0.620 5.090 4.470 0.000 0.000 0.301 40 S C -0.573 173.901 174.600 -0.211 0.000 1.091 40 S CA -0.856 57.238 58.200 -0.177 0.000 1.032 40 S CB 1.973 65.096 63.200 -0.129 0.000 1.064 40 S HN 0.325 nan 8.310 nan 0.000 0.508 41 V N 2.787 122.625 119.914 -0.127 0.000 2.443 41 V HA 0.351 4.471 4.120 0.000 0.000 0.293 41 V C -0.411 175.662 176.094 -0.035 0.000 1.021 41 V CA -0.596 61.653 62.300 -0.084 0.000 0.848 41 V CB 1.274 33.059 31.823 -0.064 0.000 0.998 41 V HN 0.964 nan 8.190 nan 0.000 0.424 42 H N 3.796 122.778 119.070 -0.147 0.000 2.489 42 H HA 0.533 5.089 4.556 0.000 0.000 0.322 42 H C -0.330 174.862 175.328 -0.227 0.000 1.091 42 H CA -0.033 55.852 56.048 -0.272 0.000 1.291 42 H CB 1.817 31.294 29.762 -0.475 0.000 1.436 42 H HN 0.755 nan 8.280 nan 0.000 0.480 43 T N 2.773 116.880 114.554 -0.745 0.000 2.829 43 T HA 0.289 4.639 4.350 0.000 0.000 0.280 43 T C -0.285 173.997 174.700 -0.697 0.000 0.999 43 T CA -0.908 60.890 62.100 -0.504 0.000 0.983 43 T CB 1.230 69.959 68.868 -0.231 0.000 0.968 43 T HN 0.450 nan 8.240 nan 0.000 0.446 44 W N 0.484 121.568 121.300 -0.359 0.000 2.509 44 W HA 0.528 5.189 4.660 0.000 0.000 0.351 44 W C 0.673 177.071 176.519 -0.203 0.000 1.107 44 W CA -0.829 56.410 57.345 -0.177 0.000 1.264 44 W CB 1.120 30.599 29.460 0.033 0.000 1.312 44 W HN 1.009 nan 8.180 nan 0.000 0.608 45 Q N 1.122 120.976 119.800 0.090 0.000 2.244 45 Q HA 0.001 4.341 4.340 0.000 0.000 0.276 45 Q C 0.020 175.955 176.000 -0.108 0.000 1.122 45 Q CA 0.154 55.944 55.803 -0.021 0.000 0.920 45 Q CB -0.374 nan 28.738 nan 0.000 1.186 45 Q HN 0.370 nan 8.270 nan 0.000 0.393 46 D N 2.252 122.578 120.400 -0.124 0.000 6.755 46 D HA -0.169 4.471 4.640 0.000 0.000 0.179 46 D C 0.009 176.151 176.300 -0.262 0.000 1.247 46 D CA 0.929 54.841 54.000 -0.148 0.000 0.816 46 D CB -0.291 40.452 40.800 -0.096 0.000 1.460 46 D HN 0.751 nan 8.370 nan 0.000 0.805 47 H N 0.118 119.173 119.070 -0.024 0.000 2.505 47 H HA 0.346 4.902 4.556 0.000 0.000 0.286 47 H C 1.721 176.926 175.328 -0.204 0.000 1.072 47 H CA 0.439 56.367 56.048 -0.201 0.000 1.141 47 H CB 0.419 29.795 29.762 -0.642 0.000 1.550 47 H HN 0.483 nan 8.280 nan 0.000 0.547 48 G N 0.769 109.552 108.800 -0.029 0.000 2.488 48 G HA2 -0.256 3.704 3.960 0.000 0.000 0.237 48 G HA3 -0.256 3.704 3.960 0.000 0.000 0.237 48 G C -1.133 173.652 174.900 -0.192 0.000 1.209 48 G CA -0.434 44.581 45.100 -0.143 0.000 0.929 48 G HN 0.300 nan 8.290 nan 0.000 0.578 49 Y N -1.083 119.359 120.300 0.236 0.000 2.512 49 Y HA 0.700 5.250 4.550 0.000 0.000 0.348 49 Y C 0.011 176.076 175.900 0.275 0.000 0.990 49 Y CA -0.804 57.431 58.100 0.225 0.000 1.033 49 Y CB 2.120 40.632 38.460 0.085 0.000 1.259 49 Y HN 0.672 nan 8.280 nan 0.000 0.461 50 L N 2.934 124.402 121.223 0.409 0.000 2.316 50 L HA 0.869 5.210 4.340 0.000 0.000 0.280 50 L C -0.686 176.229 176.870 0.076 0.000 1.006 50 L CA -0.681 54.309 54.840 0.251 0.000 0.836 50 L CB 0.763 42.982 42.059 0.266 0.000 1.221 50 L HN 0.701 nan 8.230 nan 0.000 0.418 51 A N 3.426 126.239 122.820 -0.011 0.000 2.274 51 A HA 0.746 5.066 4.320 0.000 0.000 0.309 51 A C -0.198 177.144 177.584 -0.404 0.000 1.226 51 A CA -0.332 51.546 52.037 -0.264 0.000 0.853 51 A CB 0.286 19.105 19.000 -0.301 0.000 1.146 51 A HN 0.694 nan 8.150 nan 0.000 0.518 52 T N 2.785 117.039 114.554 -0.498 0.000 2.779 52 T HA 0.558 4.908 4.350 0.000 0.000 0.280 52 T C -1.212 173.151 174.700 -0.561 0.000 0.987 52 T CA 0.177 62.058 62.100 -0.365 0.000 0.966 52 T CB 0.306 69.080 68.868 -0.157 0.000 0.933 52 T HN 0.419 nan 8.240 nan 0.000 0.442 53 Y N 1.563 121.850 120.300 -0.022 0.000 2.350 53 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 53 Y C 0.873 176.841 175.900 0.114 0.000 0.961 53 Y CA -1.140 56.960 58.100 0.000 0.000 1.100 53 Y CB 1.645 40.056 38.460 -0.082 0.000 1.179 53 Y HN 0.632 nan 8.280 nan 0.000 0.454 54 T N 0.088 114.779 114.554 0.228 0.000 2.823 54 T HA 0.433 4.783 4.350 0.000 0.000 0.279 54 T C -0.728 174.074 174.700 0.171 0.000 0.998 54 T CA -0.907 61.309 62.100 0.192 0.000 0.994 54 T CB 1.686 70.609 68.868 0.092 0.000 0.960 54 T HN 0.566 nan 8.240 nan 0.000 0.448 55 N N 1.228 120.024 118.700 0.161 0.000 2.430 55 N HA 0.220 4.960 4.740 0.000 0.000 0.298 55 N C 1.228 176.772 175.510 0.058 0.000 1.130 55 N CA -0.845 52.270 53.050 0.108 0.000 0.894 55 N CB 2.071 40.622 38.487 0.106 0.000 1.209 55 N HN 0.899 nan 8.380 nan 0.000 0.503 56 K N 1.356 121.773 120.400 0.030 0.000 2.209 56 K HA -0.166 4.154 4.320 0.000 0.000 0.204 56 K C 0.786 177.358 176.600 -0.047 0.000 1.048 56 K CA 1.536 57.820 56.287 -0.005 0.000 0.940 56 K CB -0.270 32.228 32.500 -0.004 0.000 0.729 56 K HN 0.496 nan 8.250 nan 0.000 0.451 57 N N 0.527 119.200 118.700 -0.045 0.000 2.521 57 N HA 0.007 4.747 4.740 0.000 0.000 0.188 57 N C 1.070 176.453 175.510 -0.212 0.000 1.146 57 N CA 0.939 53.925 53.050 -0.106 0.000 0.893 57 N CB 0.411 38.872 38.487 -0.044 0.000 0.975 57 N HN 0.515 nan 8.380 nan 0.000 0.451 58 G N -1.008 107.722 108.800 -0.118 0.000 2.176 58 G HA2 -0.262 3.699 3.960 0.000 0.000 0.232 58 G HA3 -0.262 3.699 3.960 0.000 0.000 0.232 58 G C 0.032 175.053 174.900 0.203 0.000 0.986 58 G CA 0.264 45.311 45.100 -0.088 0.000 0.643 58 G HN 0.845 nan 8.290 nan 0.000 0.522 59 S N -0.092 115.716 115.700 0.180 0.000 2.672 59 S HA 0.906 5.376 4.470 0.000 0.000 0.276 59 S C -0.244 174.542 174.600 0.310 0.000 1.207 59 S CA 0.001 58.334 58.200 0.222 0.000 1.002 59 S CB 1.935 65.207 63.200 0.121 0.000 0.998 59 S HN 1.714 nan 8.310 nan 0.000 0.542 60 F N -1.816 118.205 119.950 0.119 0.000 2.662 60 F HA 0.922 5.449 4.527 0.000 0.000 0.312 60 F C -0.789 175.094 175.800 0.139 0.000 1.113 60 F CA -1.205 56.871 58.000 0.126 0.000 0.951 60 F CB 0.995 40.056 39.000 0.101 0.000 1.344 60 F HN 0.882 nan 8.300 nan 0.000 0.462 61 A N 1.625 124.637 122.820 0.319 0.000 2.469 61 A HA 0.805 5.125 4.320 0.000 0.000 0.299 61 A C -1.854 175.919 177.584 0.314 0.000 1.098 61 A CA -1.045 51.118 52.037 0.210 0.000 0.737 61 A CB 1.672 20.834 19.000 0.270 0.000 1.312 61 A HN 0.906 nan 8.150 nan 0.000 0.414 62 N N -0.299 118.531 118.700 0.218 0.000 2.371 62 N HA 0.513 5.253 4.740 0.000 0.000 0.291 62 N C -1.578 174.027 175.510 0.157 0.000 1.053 62 N CA -0.352 52.811 53.050 0.188 0.000 0.870 62 N CB 2.216 40.838 38.487 0.225 0.000 1.503 62 N HN 0.524 nan 8.380 nan 0.000 0.485 63 L N 2.456 123.756 121.223 0.129 0.000 2.294 63 L HA 0.566 4.906 4.340 0.000 0.000 0.283 63 L C -0.851 176.098 176.870 0.132 0.000 1.015 63 L CA -0.537 54.390 54.840 0.146 0.000 0.831 63 L CB 0.657 42.810 42.059 0.156 0.000 1.217 63 L HN 0.448 nan 8.230 nan 0.000 0.420 64 R N 5.282 125.866 120.500 0.140 0.000 2.265 64 R HA 0.632 4.972 4.340 0.000 0.000 0.328 64 R C -1.504 174.842 176.300 0.076 0.000 0.969 64 R CA -0.273 55.877 56.100 0.083 0.000 0.832 64 R CB 0.603 30.925 30.300 0.036 0.000 1.139 64 R HN 0.712 nan 8.270 nan 0.000 0.457 65 I N 6.114 126.729 120.570 0.074 0.000 2.359 65 I HA 0.275 4.445 4.170 0.000 0.000 0.284 65 I C -0.553 175.598 176.117 0.057 0.000 1.018 65 I CA -0.719 60.659 61.300 0.130 0.000 1.173 65 I CB 0.766 38.897 38.000 0.219 0.000 1.326 65 I HN 0.561 nan 8.210 nan 0.000 0.462 66 Y N 7.524 127.831 120.300 0.011 0.000 2.298 66 Y HA 0.216 4.766 4.550 0.000 0.000 0.329 66 Y C -1.090 174.776 175.900 -0.056 0.000 1.293 66 Y CA -1.346 56.717 58.100 -0.061 0.000 1.388 66 Y CB 0.346 38.684 38.460 -0.203 0.000 1.309 66 Y HN 0.435 nan 8.280 nan 0.000 0.544 67 P HA -0.141 nan 4.420 nan 0.000 0.230 67 P C 0.042 177.447 177.300 0.174 0.000 1.158 67 P CA 1.720 64.921 63.100 0.168 0.000 0.769 67 P CB 0.149 31.947 31.700 0.163 0.000 0.807 68 H N -2.321 116.820 119.070 0.119 0.000 2.505 68 H HA 0.462 5.018 4.556 0.000 0.000 0.260 68 H C 0.484 175.858 175.328 0.076 0.000 1.168 68 H CA -0.334 55.760 56.048 0.076 0.000 0.945 68 H CB -0.578 29.212 29.762 0.047 0.000 1.800 68 H HN 0.074 nan 8.280 nan 0.000 0.586 69 G N 1.118 109.892 108.800 -0.045 0.000 2.326 69 G HA2 -0.208 3.752 3.960 0.000 0.000 0.286 69 G HA3 -0.208 3.752 3.960 0.000 0.000 0.286 69 G C -0.942 173.914 174.900 -0.075 0.000 1.096 69 G CA 0.197 45.289 45.100 -0.013 0.000 1.003 69 G HN 0.569 nan 8.290 nan 0.000 0.503 70 L N 0.318 121.454 121.223 -0.145 0.000 2.516 70 L HA 0.760 5.100 4.340 0.000 0.000 0.267 70 L C -0.725 176.229 176.870 0.141 0.000 0.957 70 L CA -0.992 53.821 54.840 -0.046 0.000 0.860 70 L CB 2.407 44.322 42.059 -0.239 0.000 1.265 70 L HN 0.245 nan 8.230 nan 0.000 0.403 71 V N 6.295 126.335 119.914 0.211 0.000 2.525 71 V HA 0.540 4.660 4.120 0.000 0.000 0.299 71 V C -0.508 175.776 176.094 0.316 0.000 1.034 71 V CA -0.470 61.985 62.300 0.258 0.000 0.863 71 V CB 1.860 33.808 31.823 0.209 0.000 0.999 71 V HN 0.587 nan 8.190 nan 0.000 0.423 72 L N 5.731 127.123 121.223 0.281 0.000 2.333 72 L HA 0.663 5.003 4.340 0.000 0.000 0.280 72 L C -0.848 176.157 176.870 0.225 0.000 1.004 72 L CA -0.669 54.315 54.840 0.241 0.000 0.820 72 L CB 1.905 44.111 42.059 0.245 0.000 1.247 72 L HN 0.469 nan 8.230 nan 0.000 0.416 73 L N 2.588 123.936 121.223 0.209 0.000 2.346 73 L HA 0.604 4.944 4.340 0.000 0.000 0.276 73 L C -1.326 175.607 176.870 0.106 0.000 1.006 73 L CA 0.172 55.124 54.840 0.188 0.000 0.817 73 L CB 1.884 44.092 42.059 0.248 0.000 1.272 73 L HN 0.454 nan 8.230 nan 0.000 0.421 74 D N 4.509 124.952 120.400 0.072 0.000 2.649 74 D HA 0.661 5.301 4.640 0.000 0.000 0.249 74 D C -1.244 174.955 176.300 -0.168 0.000 1.112 74 D CA 0.078 54.027 54.000 -0.086 0.000 0.850 74 D CB 1.973 42.802 40.800 0.049 0.000 1.399 74 D HN 0.373 nan 8.370 nan 0.000 0.503 75 L N 1.991 123.008 121.223 -0.343 0.000 2.365 75 L HA 0.568 4.909 4.340 0.000 0.000 0.273 75 L C -0.631 175.944 176.870 -0.492 0.000 1.000 75 L CA -0.729 53.925 54.840 -0.309 0.000 0.819 75 L CB 1.933 43.909 42.059 -0.138 0.000 1.284 75 L HN 0.231 nan 8.230 nan 0.000 0.418 76 Q N 1.419 120.890 119.800 -0.548 0.000 2.321 76 Q HA 0.593 4.933 4.340 0.000 0.000 0.270 76 Q C -0.530 175.347 176.000 -0.205 0.000 1.032 76 Q CA -0.449 55.100 55.803 -0.423 0.000 0.784 76 Q CB 2.013 30.352 28.738 -0.666 0.000 1.264 76 Q HN 0.723 nan 8.270 nan 0.000 0.448 77 S N 2.568 118.235 115.700 -0.054 0.000 2.694 77 S HA 0.297 4.768 4.470 0.000 0.000 0.278 77 S C -0.200 174.490 174.600 0.150 0.000 1.152 77 S CA -0.316 57.914 58.200 0.051 0.000 1.010 77 S CB 0.430 63.655 63.200 0.042 0.000 1.104 77 S HN 0.741 nan 8.310 nan 0.000 0.547 78 Y N 0.053 120.379 120.300 0.042 0.000 2.720 78 Y HA 0.371 4.922 4.550 0.000 0.000 0.277 78 Y C 0.095 176.020 175.900 0.041 0.000 1.144 78 Y CA -0.816 57.318 58.100 0.056 0.000 1.221 78 Y CB -0.293 38.204 38.460 0.061 0.000 1.163 78 Y HN 0.754 nan 8.280 nan 0.000 0.537 84 G N 2.077 110.894 108.800 0.028 0.000 2.432 84 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 84 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 84 G C 1.231 176.144 174.900 0.021 0.000 1.135 84 G CA 1.181 46.300 45.100 0.031 0.000 0.767 84 G HN 0.287 nan 8.290 nan 0.000 0.550 85 K N 0.265 120.676 120.400 0.019 0.000 2.026 85 K HA -0.121 4.199 4.320 0.000 0.000 0.208 85 K C 2.295 178.894 176.600 -0.001 0.000 1.048 85 K CA 1.401 57.694 56.287 0.009 0.000 0.929 85 K CB -0.105 32.404 32.500 0.014 0.000 0.713 85 K HN 0.101 nan 8.250 nan 0.000 0.439 86 E N 1.081 121.280 120.200 -0.000 0.000 2.110 86 E HA -0.177 4.173 4.350 0.000 0.000 0.193 86 E C 1.888 178.478 176.600 -0.017 0.000 0.988 86 E CA 1.202 57.597 56.400 -0.008 0.000 0.804 86 E CB -0.069 29.628 29.700 -0.006 0.000 0.745 86 E HN 0.471 nan 8.360 nan 0.000 0.458 87 E N 0.170 120.362 120.200 -0.014 0.000 2.077 87 E HA -0.148 4.202 4.350 0.000 0.000 0.193 87 E C 2.052 178.629 176.600 -0.038 0.000 0.989 87 E CA 0.671 57.056 56.400 -0.025 0.000 0.800 87 E CB -0.001 29.691 29.700 -0.012 0.000 0.746 87 E HN 0.169 nan 8.360 nan 0.000 0.452 88 I N 1.741 122.295 120.570 -0.028 0.000 2.163 88 I HA -0.206 3.964 4.170 0.000 0.000 0.240 88 I C 1.760 177.851 176.117 -0.043 0.000 1.081 88 I CA 1.318 62.596 61.300 -0.037 0.000 1.353 88 I CB -1.189 36.791 38.000 -0.033 0.000 1.054 88 I HN 0.023 nan 8.210 nan 0.000 0.407 89 D N 0.553 120.934 120.400 -0.032 0.000 2.133 89 D HA -0.192 4.449 4.640 0.000 0.000 0.195 89 D C 2.388 178.665 176.300 -0.038 0.000 0.997 89 D CA 1.703 55.685 54.000 -0.029 0.000 0.840 89 D CB -0.243 40.545 40.800 -0.020 0.000 0.947 89 D HN 0.200 nan 8.370 nan 0.000 0.452 90 S N -0.583 115.089 115.700 -0.046 0.000 2.368 90 S HA -0.085 4.385 4.470 0.000 0.000 0.224 90 S C 2.052 176.599 174.600 -0.089 0.000 1.029 90 S CA 0.543 58.708 58.200 -0.058 0.000 0.988 90 S CB -0.270 62.897 63.200 -0.056 0.000 0.838 90 S HN 0.191 nan 8.310 nan 0.000 0.462 91 I N 1.283 121.783 120.570 -0.117 0.000 2.226 91 I HA -0.172 3.998 4.170 0.000 0.000 0.245 91 I C 2.288 178.320 176.117 -0.142 0.000 1.100 91 I CA 1.094 62.275 61.300 -0.198 0.000 1.374 91 I CB -0.304 37.546 38.000 -0.250 0.000 1.057 91 I HN 0.317 nan 8.210 nan 0.000 0.413 92 L N 0.354 121.535 121.223 -0.071 0.000 2.046 92 L HA -0.229 4.111 4.340 0.000 0.000 0.208 92 L C 2.307 179.177 176.870 0.000 0.000 1.077 92 L CA 1.326 56.156 54.840 -0.016 0.000 0.747 92 L CB -0.721 41.330 42.059 -0.013 0.000 0.896 92 L HN 0.350 nan 8.230 nan 0.000 0.432 93 N N 0.318 119.006 118.700 -0.021 0.000 2.084 93 N HA -0.177 4.563 4.740 0.000 0.000 0.190 93 N C 1.794 177.295 175.510 -0.015 0.000 1.030 93 N CA 1.192 54.236 53.050 -0.011 0.000 0.849 93 N CB -0.184 38.290 38.487 -0.021 0.000 1.012 93 N HN 0.146 nan 8.380 nan 0.000 0.423 94 K N 0.411 120.779 120.400 -0.054 0.000 2.063 94 K HA -0.004 4.316 4.320 0.000 0.000 0.208 94 K C 1.947 178.513 176.600 -0.056 0.000 1.048 94 K CA 0.495 56.739 56.287 -0.073 0.000 0.928 94 K CB -0.370 32.049 32.500 -0.135 0.000 0.713 94 K HN -0.051 nan 8.250 nan 0.000 0.442 95 V N 1.281 121.170 119.914 -0.042 0.000 2.358 95 V HA -0.231 3.890 4.120 0.000 0.000 0.246 95 V C 1.975 178.126 176.094 0.095 0.000 1.047 95 V CA 1.709 64.015 62.300 0.011 0.000 1.035 95 V CB -0.345 31.530 31.823 0.088 0.000 0.658 95 V HN 0.359 nan 8.190 nan 0.000 0.452 96 E N 0.030 120.339 120.200 0.181 0.000 2.058 96 E HA -0.266 4.084 4.350 0.000 0.000 0.194 96 E C 2.203 178.869 176.600 0.109 0.000 0.997 96 E CA 1.660 58.201 56.400 0.236 0.000 0.801 96 E CB -0.152 29.643 29.700 0.159 0.000 0.746 96 E HN 0.718 nan 8.360 nan 0.000 0.450 97 E N 0.553 120.781 120.200 0.045 0.000 2.038 97 E HA -0.241 4.109 4.350 0.000 0.000 0.195 97 E C 2.177 178.773 176.600 -0.006 0.000 1.000 97 E CA 1.198 57.606 56.400 0.014 0.000 0.803 97 E CB -0.142 29.554 29.700 -0.007 0.000 0.750 97 E HN -0.037 nan 8.360 nan 0.000 0.448 98 R N 0.483 120.966 120.500 -0.029 0.000 2.091 98 R HA -0.102 4.238 4.340 0.000 0.000 0.238 98 R C 2.131 178.385 176.300 -0.078 0.000 1.136 98 R CA 1.437 57.505 56.100 -0.053 0.000 0.959 98 R CB -0.139 30.121 30.300 -0.066 0.000 0.856 98 R HN 0.140 nan 8.270 nan 0.000 0.437 99 M N 0.359 119.887 119.600 -0.120 0.000 2.279 99 M HA -0.114 4.366 4.480 0.000 0.000 0.264 99 M C 1.712 177.962 176.300 -0.083 0.000 1.062 99 M CA 1.561 56.735 55.300 -0.211 0.000 1.099 99 M CB -0.518 31.757 32.600 -0.542 0.000 1.394 99 M HN 0.131 nan 8.290 nan 0.000 0.426 100 K N 0.112 120.504 120.400 -0.014 0.000 2.057 100 K HA -0.134 4.186 4.320 0.000 0.000 0.206 100 K C 1.900 178.496 176.600 -0.007 0.000 1.050 100 K CA 1.141 57.435 56.287 0.011 0.000 0.935 100 K CB -0.070 32.446 32.500 0.027 0.000 0.715 100 K HN 0.419 nan 8.250 nan 0.000 0.439 101 E N 0.841 121.030 120.200 -0.018 0.000 2.077 101 E HA -0.168 4.182 4.350 0.000 0.000 0.193 101 E C 1.797 178.382 176.600 -0.025 0.000 0.989 101 E CA 1.030 57.418 56.400 -0.020 0.000 0.800 101 E CB -0.059 29.627 29.700 -0.024 0.000 0.746 101 E HN 0.219 nan 8.360 nan 0.000 0.452 102 L N 1.224 122.422 121.223 -0.042 0.000 2.552 102 L HA 0.003 4.343 4.340 0.000 0.000 0.227 102 L C 1.554 178.403 176.870 -0.035 0.000 1.146 102 L CA -0.298 54.515 54.840 -0.045 0.000 0.858 102 L CB -0.229 41.786 42.059 -0.072 0.000 0.969 102 L HN 0.027 nan 8.230 nan 0.000 0.451 110 V N 1.607 121.484 119.914 -0.061 0.000 2.760 110 V HA 0.517 4.638 4.120 0.000 0.000 0.309 110 V C -0.981 175.007 176.094 -0.177 0.000 1.077 110 V CA -0.873 61.295 62.300 -0.219 0.000 0.910 110 V CB 2.426 34.103 31.823 -0.244 0.000 1.008 110 V HN 0.614 nan 8.190 nan 0.000 0.424 111 K N 2.953 123.219 120.400 -0.222 0.000 2.471 111 K HA 0.635 4.955 4.320 0.000 0.000 0.252 111 K C -0.793 175.718 176.600 -0.149 0.000 0.938 111 K CA -0.532 55.674 56.287 -0.135 0.000 0.796 111 K CB 1.618 34.068 32.500 -0.083 0.000 1.161 111 K HN 0.662 nan 8.250 nan 0.000 0.425 112 R N 5.903 126.341 120.500 -0.103 0.000 2.487 112 R HA 0.348 4.688 4.340 0.000 0.000 0.288 112 R C -0.885 175.392 176.300 -0.038 0.000 1.394 112 R CA -0.436 55.616 56.100 -0.080 0.000 1.155 112 R CB 0.317 30.567 30.300 -0.083 0.000 1.156 112 R HN 0.603 nan 8.270 nan 0.000 0.553 113 L N 3.871 125.081 121.223 -0.021 0.000 2.464 113 L HA 0.376 4.716 4.340 0.000 0.000 0.264 113 L C -1.689 175.191 176.870 0.015 0.000 1.199 113 L CA -1.997 52.845 54.840 0.003 0.000 0.818 113 L CB 0.357 42.426 42.059 0.016 0.000 1.102 113 L HN 0.377 nan 8.230 nan 0.000 0.473 114 P HA 0.076 nan 4.420 nan 0.000 0.264 114 P C -2.413 174.924 177.300 0.061 0.000 1.183 114 P CA -0.608 62.519 63.100 0.045 0.000 0.763 114 P CB -0.164 31.573 31.700 0.063 0.000 0.807 115 P HA 0.116 nan 4.420 nan 0.000 0.267 115 P C -0.279 177.081 177.300 0.101 0.000 1.200 115 P CA 0.354 63.490 63.100 0.060 0.000 0.772 115 P CB 0.392 32.114 31.700 0.037 0.000 0.855 116 I N 2.033 122.655 120.570 0.085 0.000 2.353 116 I HA 0.160 4.330 4.170 0.000 0.000 0.293 116 I C -0.077 176.066 176.117 0.044 0.000 0.992 116 I CA -0.846 60.468 61.300 0.025 0.000 1.268 116 I CB 1.334 39.228 38.000 -0.176 0.000 1.387 116 I HN -0.018 nan 8.210 nan 0.000 0.478 117 V N 7.552 127.542 119.914 0.127 0.000 2.498 117 V HA 0.325 4.446 4.120 0.000 0.000 0.279 117 V C 0.244 176.353 176.094 0.026 0.000 1.048 117 V CA -0.438 61.926 62.300 0.106 0.000 0.967 117 V CB 0.977 32.895 31.823 0.158 0.000 0.988 117 V HN 0.653 nan 8.190 nan 0.000 0.473 118 R N 3.328 123.826 120.500 -0.002 0.000 2.360 118 R HA 0.551 4.891 4.340 0.000 0.000 0.318 118 R C 0.812 177.099 176.300 -0.022 0.000 0.950 118 R CA -0.032 56.042 56.100 -0.043 0.000 0.837 118 R CB 1.611 31.877 30.300 -0.057 0.000 1.165 118 R HN 1.049 nan 8.270 nan 0.000 0.458 119 G N 2.009 110.794 108.800 -0.024 0.000 2.198 119 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 119 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 119 G C 0.397 175.297 174.900 0.002 0.000 1.042 119 G CA -0.063 45.027 45.100 -0.016 0.000 0.791 119 G HN 0.849 nan 8.290 nan 0.000 0.502 120 G N -1.107 107.709 108.800 0.027 0.000 2.491 120 G HA2 0.624 4.584 3.960 0.000 0.000 0.242 120 G HA3 0.624 4.584 3.960 0.000 0.000 0.242 120 G C 1.244 176.165 174.900 0.035 0.000 1.266 120 G CA 0.471 45.595 45.100 0.040 0.000 0.844 120 G HN 1.372 nan 8.290 nan 0.000 0.571 121 A N 1.731 124.569 122.820 0.029 0.000 2.019 121 A HA 0.101 4.421 4.320 0.000 0.000 0.219 121 A C 1.180 178.790 177.584 0.045 0.000 1.164 121 A CA 0.636 52.690 52.037 0.029 0.000 0.644 121 A CB -0.221 18.791 19.000 0.020 0.000 0.805 121 A HN 0.592 nan 8.150 nan 0.000 0.449 122 I N 0.779 121.382 120.570 0.055 0.000 2.328 122 I HA 0.181 4.351 4.170 0.000 0.000 0.287 122 I C -0.889 175.284 176.117 0.093 0.000 1.012 122 I CA -0.665 60.680 61.300 0.075 0.000 1.195 122 I CB 1.282 39.320 38.000 0.064 0.000 1.350 122 I HN -0.026 nan 8.210 nan 0.000 0.464 123 D N 6.152 126.633 120.400 0.135 0.000 2.336 123 D HA 0.161 4.801 4.640 0.000 0.000 0.249 123 D C 0.868 177.241 176.300 0.123 0.000 1.213 123 D CA -0.012 54.053 54.000 0.108 0.000 0.870 123 D CB 0.892 41.746 40.800 0.090 0.000 1.076 123 D HN 0.416 nan 8.370 nan 0.000 0.483 124 R N 2.724 123.158 120.500 -0.110 0.000 2.334 124 R HA 0.073 4.413 4.340 0.000 0.000 0.216 124 R C -0.178 175.853 176.300 -0.449 0.000 0.905 124 R CA 0.052 55.998 56.100 -0.257 0.000 1.064 124 R CB 0.418 30.422 30.300 -0.493 0.000 1.046 124 R HN 0.423 nan 8.270 nan 0.000 0.508 125 Y N -0.439 119.632 120.300 -0.382 0.000 2.369 125 Y HA 0.224 4.775 4.550 0.000 0.000 0.337 125 Y C -0.667 174.716 175.900 -0.861 0.000 0.961 125 Y CA -0.979 56.891 58.100 -0.384 0.000 1.186 125 Y CB 0.721 39.009 38.460 -0.286 0.000 1.139 125 Y HN -0.013 nan 8.280 nan 0.000 0.494 126 W N 5.334 126.790 121.300 0.260 0.000 2.423 126 W HA 0.457 5.117 4.660 0.000 0.000 0.286 126 W C -2.621 174.014 176.519 0.194 0.000 1.001 126 W CA -2.076 55.353 57.345 0.141 0.000 1.643 126 W CB 0.878 30.285 29.460 -0.088 0.000 1.593 126 W HN 0.347 nan 8.180 nan 0.000 0.403 127 P HA -0.058 nan 4.420 nan 0.000 0.264 127 P C 0.775 178.195 177.300 0.200 0.000 1.179 127 P CA 0.666 63.880 63.100 0.190 0.000 0.763 127 P CB 0.619 32.386 31.700 0.111 0.000 0.806 128 T N -0.290 114.370 114.554 0.176 0.000 2.802 128 T HA 0.251 4.601 4.350 0.000 0.000 0.305 128 T C 1.484 176.270 174.700 0.143 0.000 1.053 128 T CA -0.049 62.150 62.100 0.165 0.000 1.058 128 T CB 0.493 69.456 68.868 0.159 0.000 0.988 128 T HN 0.356 nan 8.240 nan 0.000 0.539 129 A N 1.537 124.458 122.820 0.169 0.000 1.986 129 A HA -0.122 4.199 4.320 0.000 0.000 0.220 129 A C 1.887 179.530 177.584 0.100 0.000 1.171 129 A CA 1.781 53.909 52.037 0.152 0.000 0.640 129 A CB -0.907 18.230 19.000 0.228 0.000 0.811 129 A HN 0.999 nan 8.150 nan 0.000 0.451 130 D N -1.794 118.662 120.400 0.094 0.000 2.325 130 D HA 0.272 4.912 4.640 0.000 0.000 0.234 130 D C 1.002 177.339 176.300 0.063 0.000 1.122 130 D CA 0.695 54.733 54.000 0.063 0.000 0.850 130 D CB -0.775 40.056 40.800 0.050 0.000 0.921 130 D HN 0.837 nan 8.370 nan 0.000 0.513 131 G N 0.838 109.682 108.800 0.073 0.000 2.137 131 G HA2 -0.306 3.654 3.960 0.000 0.000 0.237 131 G HA3 -0.306 3.654 3.960 0.000 0.000 0.237 131 G C 0.035 174.971 174.900 0.059 0.000 1.002 131 G CA -0.258 44.879 45.100 0.062 0.000 0.702 131 G HN 0.441 nan 8.290 nan 0.000 0.515 132 R N -0.692 119.852 120.500 0.074 0.000 2.349 132 R HA 0.532 4.872 4.340 0.000 0.000 0.299 132 R C 0.148 176.499 176.300 0.084 0.000 1.027 132 R CA -0.937 55.205 56.100 0.070 0.000 0.958 132 R CB 1.270 31.613 30.300 0.072 0.000 1.047 132 R HN 0.195 nan 8.270 nan 0.000 0.468 133 L N 4.940 126.205 121.223 0.071 0.000 2.369 133 L HA 0.189 4.529 4.340 0.000 0.000 0.279 133 L C -0.658 176.281 176.870 0.115 0.000 1.108 133 L CA 0.023 54.916 54.840 0.089 0.000 0.852 133 L CB 0.974 43.065 42.059 0.053 0.000 1.169 133 L HN 0.420 nan 8.230 nan 0.000 0.452 134 V N 2.278 122.287 119.914 0.159 0.000 2.709 134 V HA 0.633 4.754 4.120 0.000 0.000 0.308 134 V C -0.567 175.628 176.094 0.169 0.000 1.062 134 V CA -0.841 61.529 62.300 0.116 0.000 0.901 134 V CB 1.606 33.456 31.823 0.046 0.000 1.003 134 V HN 0.832 nan 8.190 nan 0.000 0.425 135 E N 2.929 123.170 120.200 0.067 0.000 2.166 135 E HA 0.513 4.863 4.350 0.000 0.000 0.275 135 E C -1.719 174.840 176.600 -0.069 0.000 0.941 135 E CA -0.675 55.698 56.400 -0.046 0.000 0.784 135 E CB 1.582 31.241 29.700 -0.068 0.000 1.115 135 E HN 0.783 nan 8.360 nan 0.000 0.399 136 Y N 1.480 121.758 120.300 -0.037 0.000 2.453 136 Y HA 0.101 4.652 4.550 0.000 0.000 0.326 136 Y C 0.487 176.391 175.900 0.008 0.000 1.186 136 Y CA -0.787 57.362 58.100 0.083 0.000 1.200 136 Y CB 1.103 39.674 38.460 0.185 0.000 1.247 136 Y HN 0.526 nan 8.280 nan 0.000 0.482 137 D N 1.536 122.036 120.400 0.167 0.000 2.801 137 D HA 0.064 4.704 4.640 0.000 0.000 0.232 137 D C -0.507 175.829 176.300 0.060 0.000 1.128 137 D CA 0.178 54.209 54.000 0.051 0.000 1.003 137 D CB -0.556 40.224 40.800 -0.034 0.000 1.110 137 D HN 0.148 nan 8.370 nan 0.000 0.477 138 I N 2.352 122.975 120.570 0.089 0.000 2.325 138 I HA 0.063 4.233 4.170 0.000 0.000 0.291 138 I C 0.872 177.034 176.117 0.075 0.000 1.019 138 I CA -0.410 60.940 61.300 0.084 0.000 1.302 138 I CB 1.239 39.309 38.000 0.116 0.000 1.401 138 I HN 0.156 nan 8.210 nan 0.000 0.485 139 D N 3.978 124.441 120.400 0.105 0.000 2.398 139 D HA 0.091 4.732 4.640 0.000 0.000 0.210 139 D C 0.303 176.662 176.300 0.098 0.000 1.094 139 D CA 0.068 54.132 54.000 0.107 0.000 0.839 139 D CB 0.890 41.767 40.800 0.128 0.000 0.963 139 D HN 0.649 nan 8.370 nan 0.000 0.506 140 E N 0.024 120.287 120.200 0.105 0.000 2.451 140 E HA 0.248 4.598 4.350 0.000 0.000 0.295 140 E C -1.714 174.915 176.600 0.048 0.000 0.966 140 E CA -0.673 55.765 56.400 0.063 0.000 0.808 140 E CB 2.187 31.911 29.700 0.040 0.000 1.242 140 E HN -0.169 nan 8.360 nan 0.000 0.412 141 V N 4.918 124.842 119.914 0.017 0.000 2.405 141 V HA 0.064 4.184 4.120 0.000 0.000 0.264 141 V C 1.137 177.192 176.094 -0.066 0.000 1.048 141 V CA -0.049 62.244 62.300 -0.012 0.000 0.966 141 V CB 0.944 32.764 31.823 -0.006 0.000 1.015 141 V HN 0.668 nan 8.190 nan 0.000 0.477 142 V N 4.819 124.663 119.914 -0.117 0.000 2.535 142 V HA 0.060 4.180 4.120 0.000 0.000 0.246 142 V C 0.176 176.076 176.094 -0.323 0.000 1.045 142 V CA 1.132 63.256 62.300 -0.292 0.000 1.058 142 V CB -0.225 31.376 31.823 -0.370 0.000 0.689 142 V HN 0.804 nan 8.190 nan 0.000 0.461 143 Y N -0.172 119.939 120.300 -0.315 0.000 2.480 143 Y HA 0.562 5.112 4.550 0.000 0.000 0.329 143 Y C -1.937 173.899 175.900 -0.106 0.000 1.127 143 Y CA -1.599 56.381 58.100 -0.201 0.000 1.037 143 Y CB 1.942 40.301 38.460 -0.168 0.000 1.320 143 Y HN 0.086 nan 8.280 nan 0.000 0.446 144 D N 4.355 124.483 120.400 -0.453 0.000 2.365 144 D HA 0.311 4.951 4.640 0.000 0.000 0.235 144 D C -1.603 174.410 176.300 -0.479 0.000 1.368 144 D CA -0.128 53.666 54.000 -0.343 0.000 1.001 144 D CB 0.857 41.563 40.800 -0.156 0.000 1.364 144 D HN 0.538 nan 8.370 nan 0.000 0.577 145 E N 1.651 121.535 120.200 -0.526 0.000 2.408 145 E HA 0.353 4.703 4.350 0.000 0.000 0.275 145 E C -1.034 175.478 176.600 -0.146 0.000 0.935 145 E CA -0.701 55.474 56.400 -0.375 0.000 0.775 145 E CB 1.709 31.096 29.700 -0.520 0.000 1.277 145 E HN 0.318 nan 8.360 nan 0.000 0.455 146 D N 1.204 121.557 120.400 -0.079 0.000 2.233 146 D HA 0.237 4.877 4.640 0.000 0.000 0.240 146 D C 0.247 176.551 176.300 0.005 0.000 1.074 146 D CA -0.102 53.884 54.000 -0.024 0.000 0.838 146 D CB 1.433 42.217 40.800 -0.027 0.000 1.124 146 D HN 0.362 nan 8.370 nan 0.000 0.475 147 S N 1.726 117.452 115.700 0.043 0.000 2.713 147 S HA 0.429 4.899 4.470 0.000 0.000 0.277 147 S C -1.823 172.760 174.600 -0.029 0.000 1.168 147 S CA -1.008 57.224 58.200 0.053 0.000 0.994 147 S CB 1.337 64.628 63.200 0.151 0.000 1.054 147 S HN 0.065 nan 8.310 nan 0.000 0.555 148 P HA 0.056 nan 4.420 nan 0.000 0.228 148 P C -0.039 176.991 177.300 -0.451 0.000 1.151 148 P CA 1.057 63.947 63.100 -0.351 0.000 0.770 148 P CB -0.147 31.214 31.700 -0.566 0.000 0.786 149 Y N -1.151 119.158 120.300 0.015 0.000 2.607 149 Y HA 0.231 4.781 4.550 0.000 0.000 0.276 149 Y C 1.296 177.204 175.900 0.014 0.000 1.117 149 Y CA -0.154 57.955 58.100 0.015 0.000 1.273 149 Y CB 0.286 38.758 38.460 0.020 0.000 1.282 149 Y HN -0.048 nan 8.280 nan 0.000 0.514 150 Q N -0.405 119.491 119.800 0.160 0.000 2.633 150 Q HA 0.195 4.535 4.340 0.000 0.000 0.289 150 Q C -1.539 174.498 176.000 0.061 0.000 0.940 150 Q CA -0.920 54.939 55.803 0.094 0.000 0.785 150 Q CB 1.620 30.413 28.738 0.091 0.000 1.467 150 Q HN 0.117 nan 8.270 nan 0.000 0.401 151 N N 1.172 119.893 118.700 0.034 0.000 2.520 151 N HA 0.299 5.039 4.740 0.000 0.000 0.273 151 N C -1.107 174.411 175.510 0.013 0.000 1.155 151 N CA 0.065 53.124 53.050 0.015 0.000 0.967 151 N CB 0.543 39.036 38.487 0.010 0.000 1.092 151 N HN 0.527 nan 8.380 nan 0.000 0.457 152 I N 2.865 123.447 120.570 0.019 0.000 2.410 152 I HA 0.299 4.469 4.170 0.000 0.000 0.286 152 I C -0.328 175.810 176.117 0.035 0.000 1.009 152 I CA -0.618 60.718 61.300 0.061 0.000 1.111 152 I CB 1.693 39.815 38.000 0.203 0.000 1.262 152 I HN 0.309 nan 8.210 nan 0.000 0.443 153 K N 6.817 127.203 120.400 -0.024 0.000 2.259 153 K HA 0.749 5.069 4.320 0.000 0.000 0.252 153 K C -1.105 175.467 176.600 -0.046 0.000 0.936 153 K CA -0.713 55.541 56.287 -0.054 0.000 0.810 153 K CB 2.911 35.309 32.500 -0.169 0.000 1.143 153 K HN 0.455 nan 8.250 nan 0.000 0.427 154 I N 3.922 124.490 120.570 -0.003 0.000 2.447 154 I HA 0.341 4.511 4.170 0.000 0.000 0.287 154 I C -0.982 175.086 176.117 -0.083 0.000 1.023 154 I CA -0.686 60.581 61.300 -0.055 0.000 1.083 154 I CB 1.266 39.257 38.000 -0.016 0.000 1.245 154 I HN 0.302 nan 8.210 nan 0.000 0.434 155 L N 5.224 126.383 121.223 -0.107 0.000 2.362 155 L HA 0.425 4.765 4.340 0.000 0.000 0.275 155 L C -0.551 176.315 176.870 -0.006 0.000 0.998 155 L CA -0.917 53.886 54.840 -0.061 0.000 0.820 155 L CB 1.939 43.936 42.059 -0.104 0.000 1.270 155 L HN 0.548 nan 8.230 nan 0.000 0.415 156 H N 1.997 121.045 119.070 -0.036 0.000 2.864 156 H HA 0.194 4.750 4.556 0.000 0.000 0.281 156 H C -0.115 175.233 175.328 0.033 0.000 1.093 156 H CA 0.171 56.216 56.048 -0.004 0.000 1.453 156 H CB 1.105 30.860 29.762 -0.011 0.000 1.462 156 H HN 0.537 nan 8.280 nan 0.000 0.480 157 S N 4.209 119.672 115.700 -0.395 0.000 2.499 157 S HA 0.147 4.617 4.470 0.000 0.000 0.279 157 S C 1.125 175.382 174.600 -0.572 0.000 1.219 157 S CA -0.747 57.289 58.200 -0.273 0.000 1.062 157 S CB 0.655 63.906 63.200 0.084 0.000 0.978 157 S HN 0.871 nan 8.310 nan 0.000 0.489 158 K N 2.708 122.913 120.400 -0.326 0.000 2.032 158 K HA -0.190 4.130 4.320 0.000 0.000 0.209 158 K C 2.238 178.702 176.600 -0.227 0.000 1.048 158 K CA 2.011 58.176 56.287 -0.204 0.000 0.927 158 K CB -0.130 32.323 32.500 -0.078 0.000 0.712 158 K HN 0.874 nan 8.250 nan 0.000 0.441 159 Q N -0.651 118.941 119.800 -0.346 0.000 2.269 159 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 159 Q C 1.254 177.001 176.000 -0.423 0.000 0.946 159 Q CA 1.083 56.612 55.803 -0.457 0.000 0.877 159 Q CB 0.092 28.423 28.738 -0.678 0.000 0.963 159 Q HN 0.206 nan 8.270 nan 0.000 0.472 160 F N 0.863 120.770 119.950 -0.072 0.000 2.721 160 F HA 0.416 4.943 4.527 0.000 0.000 0.301 160 F C 1.428 177.180 175.800 -0.079 0.000 1.096 160 F CA 0.412 58.382 58.000 -0.049 0.000 1.308 160 F CB 0.566 39.569 39.000 0.004 0.000 1.086 160 F HN 0.301 nan 8.300 nan 0.000 0.587 161 G N 0.912 109.700 108.800 -0.020 0.000 2.593 161 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 161 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 161 G C -0.260 174.620 174.900 -0.034 0.000 1.312 161 G CA -0.603 44.480 45.100 -0.028 0.000 0.896 161 G HN 0.320 nan 8.290 nan 0.000 0.574 162 N N -0.073 118.673 118.700 0.077 0.000 2.492 162 N HA 0.406 5.146 4.740 0.000 0.000 0.262 162 N C -0.017 175.484 175.510 -0.015 0.000 1.202 162 N CA 0.081 53.165 53.050 0.057 0.000 0.926 162 N CB 0.533 39.075 38.487 0.092 0.000 1.078 162 N HN 0.460 nan 8.380 nan 0.000 0.454 163 I N 2.891 123.417 120.570 -0.072 0.000 2.389 163 I HA 0.176 4.347 4.170 0.000 0.000 0.288 163 I C -0.568 175.435 176.117 -0.190 0.000 0.999 163 I CA -0.889 60.322 61.300 -0.148 0.000 1.129 163 I CB 1.524 39.384 38.000 -0.232 0.000 1.288 163 I HN 0.312 nan 8.210 nan 0.000 0.444 164 L N 8.524 129.639 121.223 -0.179 0.000 2.319 164 L HA 0.469 4.809 4.340 0.000 0.000 0.280 164 L C -0.610 176.104 176.870 -0.261 0.000 1.099 164 L CA 0.450 55.181 54.840 -0.182 0.000 0.828 164 L CB 0.237 42.212 42.059 -0.140 0.000 1.150 164 L HN 0.388 nan 8.230 nan 0.000 0.442 165 I N 6.816 127.210 120.570 -0.293 0.000 2.418 165 I HA 0.341 4.511 4.170 0.000 0.000 0.287 165 I C -0.943 175.025 176.117 -0.247 0.000 1.008 165 I CA -0.543 60.522 61.300 -0.391 0.000 1.104 165 I CB 1.499 39.073 38.000 -0.711 0.000 1.264 165 I HN 0.465 nan 8.210 nan 0.000 0.438 166 L N 5.056 126.169 121.223 -0.185 0.000 2.333 166 L HA 0.387 4.727 4.340 0.000 0.000 0.280 166 L C 0.659 177.489 176.870 -0.066 0.000 1.004 166 L CA -0.650 54.132 54.840 -0.096 0.000 0.820 166 L CB 1.843 43.859 42.059 -0.071 0.000 1.247 166 L HN 0.681 nan 8.230 nan 0.000 0.416 167 S N 2.413 118.097 115.700 -0.026 0.000 3.486 167 S HA -0.238 4.232 4.470 0.000 0.000 0.371 167 S C 1.240 175.858 174.600 0.029 0.000 1.001 167 S CA 0.963 59.169 58.200 0.010 0.000 1.164 167 S CB -1.137 62.076 63.200 0.021 0.000 0.911 167 S HN 1.319 nan 8.310 nan 0.000 0.472 168 G N 0.153 108.961 108.800 0.013 0.000 2.179 168 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 168 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 168 G C -0.353 174.576 174.900 0.049 0.000 0.977 168 G CA 0.285 45.466 45.100 0.135 0.000 0.641 168 G HN 0.756 nan 8.290 nan 0.000 0.533 169 D N 0.742 121.096 120.400 -0.077 0.000 2.392 169 D HA 0.479 5.119 4.640 0.000 0.000 0.228 169 D C 0.693 176.842 176.300 -0.252 0.000 1.074 169 D CA -0.480 53.450 54.000 -0.116 0.000 0.838 169 D CB 1.344 42.097 40.800 -0.078 0.000 1.067 169 D HN 0.141 nan 8.370 nan 0.000 0.511 170 V N 5.453 125.174 119.914 -0.322 0.000 2.475 170 V HA -0.040 4.080 4.120 0.000 0.000 0.292 170 V C 1.199 177.063 176.094 -0.383 0.000 1.003 170 V CA 0.420 62.483 62.300 -0.395 0.000 1.120 170 V CB 0.320 31.909 31.823 -0.390 0.000 0.937 170 V HN 0.527 nan 8.190 nan 0.000 0.476 171 N N 3.430 121.950 118.700 -0.299 0.000 2.428 171 N HA 0.339 5.079 4.740 0.000 0.000 0.181 171 N C -0.314 175.046 175.510 -0.250 0.000 1.028 171 N CA 0.225 53.109 53.050 -0.276 0.000 0.877 171 N CB 0.358 38.704 38.487 -0.234 0.000 1.064 171 N HN 0.542 nan 8.380 nan 0.000 0.434 172 L N -0.830 120.258 121.223 -0.226 0.000 2.612 172 L HA 0.705 5.045 4.340 0.000 0.000 0.256 172 L C -1.842 174.920 176.870 -0.179 0.000 0.949 172 L CA -0.703 53.990 54.840 -0.246 0.000 0.867 172 L CB 1.573 43.426 42.059 -0.343 0.000 1.417 172 L HN 0.021 nan 8.230 nan 0.000 0.414 173 A N 2.265 124.992 122.820 -0.154 0.000 2.313 173 A HA 0.627 4.947 4.320 0.000 0.000 0.323 173 A C 0.509 178.057 177.584 -0.060 0.000 1.133 173 A CA -0.324 51.660 52.037 -0.089 0.000 0.847 173 A CB 0.965 19.937 19.000 -0.047 0.000 1.308 173 A HN 0.876 nan 8.150 nan 0.000 0.475 174 E N 0.230 120.422 120.200 -0.013 0.000 2.204 174 E HA -0.165 4.186 4.350 0.000 0.000 0.195 174 E C 1.786 178.390 176.600 0.007 0.000 0.990 174 E CA 1.518 57.916 56.400 -0.004 0.000 0.821 174 E CB -0.083 29.630 29.700 0.022 0.000 0.750 174 E HN 0.756 nan 8.360 nan 0.000 0.477 175 S N 0.590 116.319 115.700 0.047 0.000 2.555 175 S HA -0.066 4.404 4.470 0.000 0.000 0.230 175 S C 0.716 175.321 174.600 0.007 0.000 0.978 175 S CA 0.447 58.688 58.200 0.069 0.000 0.934 175 S CB 0.142 63.478 63.200 0.226 0.000 0.766 175 S HN 0.037 nan 8.310 nan 0.000 0.533 176 D N 1.600 121.968 120.400 -0.054 0.000 2.889 176 D HA 0.219 4.859 4.640 0.000 0.000 0.243 176 D C 1.105 177.355 176.300 -0.082 0.000 1.270 176 D CA -0.229 53.705 54.000 -0.111 0.000 0.838 176 D CB 0.447 41.123 40.800 -0.207 0.000 1.040 176 D HN 0.186 nan 8.370 nan 0.000 0.480 177 L N 1.432 122.616 121.223 -0.065 0.000 2.137 177 L HA -0.209 4.131 4.340 0.000 0.000 0.213 177 L C 2.073 178.887 176.870 -0.094 0.000 1.085 177 L CA 1.491 56.289 54.840 -0.070 0.000 0.760 177 L CB -0.745 41.276 42.059 -0.063 0.000 0.893 177 L HN 0.146 nan 8.230 nan 0.000 0.434 178 A N -1.776 120.980 122.820 -0.106 0.000 1.978 178 A HA -0.297 4.023 4.320 0.000 0.000 0.220 178 A C 2.279 179.719 177.584 -0.239 0.000 1.170 178 A CA 1.740 53.681 52.037 -0.160 0.000 0.636 178 A CB -0.994 17.925 19.000 -0.135 0.000 0.810 178 A HN 0.630 nan 8.150 nan 0.000 0.448 179 Y N 0.931 121.051 120.300 -0.300 0.000 2.133 179 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 179 Y C 2.691 178.425 175.900 -0.276 0.000 1.134 179 Y CA 2.419 60.348 58.100 -0.285 0.000 1.133 179 Y CB -0.413 37.931 38.460 -0.194 0.000 0.987 179 Y HN 0.309 nan 8.280 nan 0.000 0.502 180 T N 0.690 115.296 114.554 0.087 0.000 2.777 180 T HA -0.167 4.183 4.350 0.000 0.000 0.266 180 T C 1.899 176.487 174.700 -0.187 0.000 1.040 180 T CA 1.488 63.590 62.100 0.004 0.000 1.141 180 T CB -0.319 68.544 68.868 -0.008 0.000 0.868 180 T HN 0.283 nan 8.240 nan 0.000 0.444 181 R N 0.800 121.170 120.500 -0.217 0.000 2.083 181 R HA -0.102 4.238 4.340 0.000 0.000 0.237 181 R C 2.648 178.725 176.300 -0.372 0.000 1.137 181 R CA 1.574 57.518 56.100 -0.260 0.000 0.951 181 R CB -0.459 29.713 30.300 -0.212 0.000 0.851 181 R HN 0.398 nan 8.270 nan 0.000 0.434 182 A N 0.578 123.078 122.820 -0.533 0.000 1.930 182 A HA -0.136 4.184 4.320 0.000 0.000 0.217 182 A C 2.091 179.283 177.584 -0.654 0.000 1.175 182 A CA 1.183 52.784 52.037 -0.726 0.000 0.627 182 A CB -0.410 17.764 19.000 -1.376 0.000 0.815 182 A HN 0.462 nan 8.150 nan 0.000 0.443 183 I N -1.294 118.921 120.570 -0.592 0.000 3.111 183 I HA -0.009 4.161 4.170 0.000 0.000 0.272 183 I C 1.705 177.589 176.117 -0.388 0.000 1.268 183 I CA 0.594 61.729 61.300 -0.275 0.000 1.467 183 I CB 0.034 37.960 38.000 -0.123 0.000 1.087 183 I HN 0.302 nan 8.210 nan 0.000 0.467 184 M N -0.358 118.945 119.600 -0.494 0.000 2.495 184 M HA 0.228 4.708 4.480 0.000 0.000 0.237 184 M C 1.113 176.860 176.300 -0.921 0.000 1.131 184 M CA 0.635 55.599 55.300 -0.560 0.000 1.032 184 M CB 0.663 33.046 32.600 -0.363 0.000 1.513 184 M HN 0.319 nan 8.290 nan 0.000 0.488 185 G N -0.052 108.100 108.800 -1.081 0.000 2.131 185 G HA2 -0.215 3.746 3.960 0.000 0.000 0.201 185 G HA3 -0.215 3.746 3.960 0.000 0.000 0.201 185 G C 0.337 175.052 174.900 -0.309 0.000 1.000 185 G CA -0.044 44.566 45.100 -0.818 0.000 0.680 185 G HN 0.338 nan 8.290 nan 0.000 0.514 186 S N -1.861 113.663 115.700 -0.294 0.000 3.706 186 S HA 0.073 4.543 4.470 0.000 0.000 0.363 186 S C 2.681 177.206 174.600 -0.124 0.000 0.999 186 S CA 2.027 60.111 58.200 -0.193 0.000 1.143 186 S CB -1.355 61.752 63.200 -0.156 0.000 0.902 186 S HN 2.700 nan 8.310 nan 0.000 0.476 187 G N 0.278 109.008 108.800 -0.116 0.000 2.168 187 G HA2 -0.385 3.575 3.960 0.000 0.000 0.263 187 G HA3 -0.385 3.575 3.960 0.000 0.000 0.263 187 G C 0.576 175.450 174.900 -0.044 0.000 0.977 187 G CA 1.007 46.067 45.100 -0.067 0.000 0.659 187 G HN 0.649 nan 8.290 nan 0.000 0.533 188 K N -0.178 120.192 120.400 -0.050 0.000 2.361 188 K HA 0.144 4.465 4.320 0.000 0.000 0.196 188 K C 0.614 177.201 176.600 -0.022 0.000 1.039 188 K CA 0.464 56.735 56.287 -0.026 0.000 1.001 188 K CB 0.193 32.686 32.500 -0.011 0.000 0.795 188 K HN 0.358 nan 8.250 nan 0.000 0.495 189 E N 1.288 121.454 120.200 -0.058 0.000 2.242 189 E HA 0.092 4.442 4.350 0.000 0.000 0.275 189 E C -1.037 175.482 176.600 -0.134 0.000 1.002 189 E CA -0.461 55.853 56.400 -0.142 0.000 0.841 189 E CB 1.355 30.770 29.700 -0.475 0.000 1.109 189 E HN -0.049 nan 8.360 nan 0.000 0.394 190 D N 1.378 121.719 120.400 -0.098 0.000 2.373 190 D HA 0.107 4.747 4.640 0.000 0.000 0.227 190 D C -0.321 175.959 176.300 -0.034 0.000 1.091 190 D CA -0.423 53.569 54.000 -0.014 0.000 0.840 190 D CB 0.170 40.985 40.800 0.026 0.000 1.060 190 D HN 0.317 nan 8.370 nan 0.000 0.502 191 Y N 1.421 121.757 120.300 0.060 0.000 2.490 191 Y HA 0.086 4.636 4.550 0.000 0.000 0.281 191 Y C 1.085 177.051 175.900 0.110 0.000 1.174 191 Y CA 0.017 58.179 58.100 0.102 0.000 1.295 191 Y CB 0.341 38.808 38.460 0.012 0.000 1.062 191 Y HN 0.217 nan 8.280 nan 0.000 0.522 192 T N 0.765 115.432 114.554 0.188 0.000 2.793 192 T HA 0.275 4.625 4.350 0.000 0.000 0.289 192 T C 1.204 175.977 174.700 0.120 0.000 0.956 192 T CA 0.895 63.075 62.100 0.133 0.000 1.177 192 T CB 0.174 69.095 68.868 0.088 0.000 0.897 192 T HN 0.649 nan 8.240 nan 0.000 0.533 193 G N 2.390 111.261 108.800 0.118 0.000 2.143 193 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 193 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 193 G C 0.092 175.059 174.900 0.112 0.000 0.991 193 G CA -0.006 45.151 45.100 0.095 0.000 0.689 193 G HN 0.602 nan 8.290 nan 0.000 0.522 194 K N 0.710 121.213 120.400 0.172 0.000 2.095 194 K HA 0.576 4.896 4.320 0.000 0.000 0.252 194 K C -0.305 176.431 176.600 0.226 0.000 0.977 194 K CA -0.700 55.708 56.287 0.203 0.000 0.900 194 K CB 0.768 33.465 32.500 0.327 0.000 1.060 194 K HN 0.093 nan 8.250 nan 0.000 0.449 195 D N 1.240 121.768 120.400 0.213 0.000 2.274 195 D HA 0.267 4.907 4.640 0.000 0.000 0.239 195 D C -0.844 175.730 176.300 0.457 0.000 1.104 195 D CA -0.233 53.931 54.000 0.272 0.000 0.840 195 D CB 1.264 42.142 40.800 0.130 0.000 1.100 195 D HN -0.001 nan 8.370 nan 0.000 0.477 196 V N 3.058 123.247 119.914 0.459 0.000 2.588 196 V HA 0.356 4.476 4.120 0.000 0.000 0.304 196 V C -0.416 175.723 176.094 0.074 0.000 1.042 196 V CA -0.921 61.598 62.300 0.366 0.000 0.877 196 V CB 2.207 34.248 31.823 0.365 0.000 0.996 196 V HN 0.308 nan 8.190 nan 0.000 0.425 197 L N 6.101 127.182 121.223 -0.238 0.000 2.322 197 L HA 0.716 5.056 4.340 0.000 0.000 0.281 197 L C -0.755 176.042 176.870 -0.121 0.000 1.014 197 L CA 0.028 54.600 54.840 -0.446 0.000 0.815 197 L CB 1.415 42.865 42.059 -1.016 0.000 1.247 197 L HN 0.566 nan 8.230 nan 0.000 0.421 198 I N 5.804 126.340 120.570 -0.055 0.000 2.406 198 I HA 0.363 4.533 4.170 0.000 0.000 0.290 198 I C -0.807 175.307 176.117 -0.006 0.000 0.999 198 I CA -0.591 60.705 61.300 -0.006 0.000 1.124 198 I CB 1.622 39.626 38.000 0.006 0.000 1.289 198 I HN 0.436 nan 8.210 nan 0.000 0.441 199 L N 6.241 127.467 121.223 0.004 0.000 2.276 199 L HA 0.674 5.014 4.340 0.000 0.000 0.286 199 L C 1.109 177.982 176.870 0.004 0.000 1.061 199 L CA -0.205 54.639 54.840 0.006 0.000 0.807 199 L CB 0.713 42.785 42.059 0.020 0.000 1.177 199 L HN 0.958 nan 8.230 nan 0.000 0.429 200 G N 2.416 111.210 108.800 -0.010 0.000 2.536 200 G HA2 -0.111 3.849 3.960 0.000 0.000 0.280 200 G HA3 -0.111 3.849 3.960 0.000 0.000 0.280 200 G C 0.664 175.556 174.900 -0.014 0.000 1.152 200 G CA 0.087 45.176 45.100 -0.018 0.000 0.970 200 G HN 1.623 nan 8.290 nan 0.000 0.549 201 G N -0.736 108.057 108.800 -0.011 0.000 2.246 201 G HA2 0.172 4.132 3.960 0.000 0.000 0.273 201 G HA3 0.172 4.132 3.960 0.000 0.000 0.273 201 G C 1.959 176.836 174.900 -0.039 0.000 1.055 201 G CA 1.139 46.230 45.100 -0.016 0.000 0.851 201 G HN 2.360 nan 8.290 nan 0.000 0.500 202 G N 0.922 109.694 108.800 -0.047 0.000 2.462 202 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 202 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 202 G C 1.442 176.305 174.900 -0.062 0.000 1.121 202 G CA 1.526 46.597 45.100 -0.050 0.000 0.758 202 G HN 0.840 nan 8.290 nan 0.000 0.559 203 D N 0.041 120.396 120.400 -0.076 0.000 2.310 203 D HA 0.038 4.678 4.640 0.000 0.000 0.212 203 D C 1.919 178.168 176.300 -0.085 0.000 0.965 203 D CA 1.095 55.042 54.000 -0.087 0.000 0.879 203 D CB -0.459 40.276 40.800 -0.109 0.000 0.921 203 D HN 0.518 nan 8.370 nan 0.000 0.510 204 G N 0.477 109.229 108.800 -0.080 0.000 2.205 204 G HA2 -0.341 3.619 3.960 0.000 0.000 0.261 204 G HA3 -0.341 3.619 3.960 0.000 0.000 0.261 204 G C 1.179 176.017 174.900 -0.103 0.000 0.980 204 G CA 0.703 45.747 45.100 -0.093 0.000 0.632 204 G HN 0.633 nan 8.290 nan 0.000 0.533 205 G N 0.855 109.600 108.800 -0.092 0.000 2.514 205 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 205 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 205 G C 1.773 176.613 174.900 -0.099 0.000 1.198 205 G CA 1.497 46.543 45.100 -0.090 0.000 0.780 205 G HN 0.707 nan 8.290 nan 0.000 0.565 206 I N 0.207 120.729 120.570 -0.080 0.000 2.179 206 I HA -0.127 4.043 4.170 0.000 0.000 0.242 206 I C 2.611 178.641 176.117 -0.145 0.000 1.088 206 I CA 0.688 61.924 61.300 -0.107 0.000 1.357 206 I CB -0.332 37.633 38.000 -0.059 0.000 1.051 206 I HN 0.187 nan 8.210 nan 0.000 0.409 207 L N 0.630 121.781 121.223 -0.121 0.000 2.013 207 L HA -0.261 4.079 4.340 0.000 0.000 0.212 207 L C 2.486 179.241 176.870 -0.190 0.000 1.073 207 L CA 2.047 56.803 54.840 -0.141 0.000 0.753 207 L CB -0.650 41.325 42.059 -0.140 0.000 0.890 207 L HN 0.301 nan 8.230 nan 0.000 0.432 208 C N -0.489 118.698 119.300 -0.188 0.000 2.457 208 C HA -0.039 4.421 4.460 0.000 0.000 0.278 208 C C 2.618 177.511 174.990 -0.162 0.000 1.309 208 C CA 0.305 59.209 59.018 -0.190 0.000 1.735 208 C CB -0.883 26.759 27.740 -0.164 0.000 1.992 208 C HN 0.557 nan 8.230 nan 0.000 0.493 209 E N 1.018 121.120 120.200 -0.163 0.000 2.110 209 E HA -0.099 4.251 4.350 0.000 0.000 0.193 209 E C 1.959 178.432 176.600 -0.212 0.000 0.988 209 E CA 1.150 57.446 56.400 -0.173 0.000 0.804 209 E CB -0.340 29.249 29.700 -0.186 0.000 0.745 209 E HN 0.660 nan 8.360 nan 0.000 0.458 210 I N 0.347 120.762 120.570 -0.259 0.000 2.286 210 I HA -0.201 3.969 4.170 0.000 0.000 0.245 210 I C 2.396 178.432 176.117 -0.136 0.000 1.104 210 I CA 0.496 61.620 61.300 -0.294 0.000 1.397 210 I CB -0.289 37.502 38.000 -0.348 0.000 1.072 210 I HN -0.086 nan 8.210 nan 0.000 0.417 211 V N 1.267 121.115 119.914 -0.109 0.000 2.380 211 V HA -0.326 3.794 4.120 0.000 0.000 0.251 211 V C 2.413 178.487 176.094 -0.033 0.000 1.063 211 V CA 1.903 64.173 62.300 -0.050 0.000 1.055 211 V CB -0.750 31.012 31.823 -0.103 0.000 0.657 211 V HN 0.408 nan 8.190 nan 0.000 0.455 212 K N -0.235 120.128 120.400 -0.063 0.000 2.218 212 K HA -0.119 4.202 4.320 0.000 0.000 0.205 212 K C 1.594 178.181 176.600 -0.021 0.000 1.046 212 K CA 1.238 57.498 56.287 -0.045 0.000 0.933 212 K CB -0.224 32.238 32.500 -0.063 0.000 0.728 212 K HN 0.437 nan 8.250 nan 0.000 0.454 213 L N 0.720 121.930 121.223 -0.021 0.000 2.629 213 L HA 0.103 4.443 4.340 0.000 0.000 0.230 213 L C -0.299 176.606 176.870 0.059 0.000 1.151 213 L CA -0.100 54.754 54.840 0.022 0.000 0.924 213 L CB -0.186 41.897 42.059 0.039 0.000 1.137 213 L HN 0.075 nan 8.230 nan 0.000 0.457 214 K N -0.451 119.980 120.400 0.051 0.000 3.372 214 K HA -0.120 4.200 4.320 0.000 0.000 0.272 214 K C -2.382 174.276 176.600 0.095 0.000 1.037 214 K CA -0.011 56.316 56.287 0.066 0.000 0.777 214 K CB -1.460 31.073 32.500 0.055 0.000 1.347 214 K HN 0.247 nan 8.250 nan 0.000 0.460 215 P HA 0.012 nan 4.420 nan 0.000 0.274 215 P C 0.645 178.019 177.300 0.123 0.000 1.246 215 P CA -0.258 62.932 63.100 0.151 0.000 0.795 215 P CB 0.978 32.783 31.700 0.174 0.000 1.006 216 K N 0.496 120.970 120.400 0.123 0.000 1.985 216 K HA -0.062 4.258 4.320 0.000 0.000 0.210 216 K C 0.493 177.155 176.600 0.103 0.000 1.047 216 K CA 1.421 57.765 56.287 0.095 0.000 0.932 216 K CB -0.078 32.468 32.500 0.078 0.000 0.716 216 K HN 0.355 nan 8.250 nan 0.000 0.439 217 M N 0.372 120.054 119.600 0.138 0.000 2.284 217 M HA 0.275 4.755 4.480 0.000 0.000 0.281 217 M C -2.135 174.286 176.300 0.203 0.000 1.083 217 M CA -0.602 54.788 55.300 0.152 0.000 0.965 217 M CB 2.340 35.016 32.600 0.127 0.000 1.717 217 M HN -0.142 nan 8.290 nan 0.000 0.479 218 V N 3.356 123.388 119.914 0.198 0.000 2.459 218 V HA 0.760 4.880 4.120 0.000 0.000 0.295 218 V C -0.273 175.932 176.094 0.185 0.000 1.029 218 V CA -0.534 61.877 62.300 0.185 0.000 0.874 218 V CB 1.798 33.704 31.823 0.138 0.000 0.985 218 V HN 0.864 nan 8.190 nan 0.000 0.438 219 T N 6.295 120.938 114.554 0.147 0.000 2.812 219 T HA 0.582 4.933 4.350 0.000 0.000 0.282 219 T C -0.472 174.278 174.700 0.084 0.000 0.990 219 T CA -0.292 61.895 62.100 0.144 0.000 0.960 219 T CB 1.306 70.290 68.868 0.193 0.000 0.948 219 T HN 0.691 nan 8.240 nan 0.000 0.438 220 M N 3.934 123.590 119.600 0.093 0.000 2.383 220 M HA 0.661 5.141 4.480 0.000 0.000 0.325 220 M C -1.739 174.592 176.300 0.052 0.000 1.092 220 M CA -0.743 54.589 55.300 0.053 0.000 0.961 220 M CB 1.175 33.800 32.600 0.043 0.000 1.672 220 M HN 0.324 nan 8.290 nan 0.000 0.438 221 V N 3.964 123.894 119.914 0.026 0.000 2.325 221 V HA 0.429 4.549 4.120 0.000 0.000 0.280 221 V C -0.977 175.108 176.094 -0.015 0.000 1.016 221 V CA -0.494 61.813 62.300 0.012 0.000 0.818 221 V CB 1.152 32.979 31.823 0.006 0.000 1.019 221 V HN 0.845 nan 8.190 nan 0.000 0.434 222 E N 3.508 123.694 120.200 -0.024 0.000 2.199 222 E HA 0.442 4.792 4.350 0.000 0.000 0.265 222 E C 0.239 176.788 176.600 -0.085 0.000 0.882 222 E CA -0.492 55.878 56.400 -0.049 0.000 0.759 222 E CB 1.882 31.562 29.700 -0.033 0.000 1.148 222 E HN 0.508 nan 8.360 nan 0.000 0.412 223 I N 2.385 122.861 120.570 -0.156 0.000 2.617 223 I HA 0.031 4.202 4.170 0.000 0.000 0.256 223 I C -0.005 175.922 176.117 -0.317 0.000 1.167 223 I CA 0.760 61.885 61.300 -0.291 0.000 1.469 223 I CB 0.525 38.237 38.000 -0.479 0.000 1.098 223 I HN 0.438 nan 8.210 nan 0.000 0.436 224 D N 0.327 120.612 120.400 -0.192 0.000 2.472 224 D HA 0.065 4.705 4.640 0.000 0.000 0.234 224 D C 0.744 177.060 176.300 0.028 0.000 1.088 224 D CA -0.233 53.743 54.000 -0.040 0.000 0.882 224 D CB 1.631 42.434 40.800 0.005 0.000 1.037 224 D HN 0.069 nan 8.370 nan 0.000 0.520 225 Q N 3.334 123.171 119.800 0.062 0.000 2.197 225 Q HA -0.142 4.198 4.340 0.000 0.000 0.207 225 Q C 1.618 177.648 176.000 0.049 0.000 0.984 225 Q CA 1.707 57.540 55.803 0.050 0.000 0.869 225 Q CB 0.028 28.805 28.738 0.065 0.000 0.906 225 Q HN 0.611 nan 8.270 nan 0.000 0.426 226 M N -1.540 118.113 119.600 0.088 0.000 2.254 226 M HA -0.110 4.370 4.480 0.000 0.000 0.265 226 M C 1.784 178.117 176.300 0.055 0.000 1.066 226 M CA 0.764 56.123 55.300 0.099 0.000 1.123 226 M CB 0.152 32.853 32.600 0.169 0.000 1.388 226 M HN 0.094 nan 8.290 nan 0.000 0.425 227 V N 0.490 120.431 119.914 0.045 0.000 2.379 227 V HA -0.241 3.880 4.120 0.000 0.000 0.245 227 V C 2.152 178.220 176.094 -0.044 0.000 1.044 227 V CA 1.551 63.851 62.300 0.001 0.000 1.036 227 V CB -0.476 31.344 31.823 -0.004 0.000 0.664 227 V HN 0.395 nan 8.190 nan 0.000 0.453 228 I N 0.365 120.916 120.570 -0.032 0.000 2.118 228 I HA -0.289 3.881 4.170 0.000 0.000 0.241 228 I C 2.303 178.377 176.117 -0.072 0.000 1.070 228 I CA 1.904 63.178 61.300 -0.044 0.000 1.327 228 I CB -0.433 37.553 38.000 -0.022 0.000 1.034 228 I HN 0.324 nan 8.210 nan 0.000 0.405 229 D N 0.577 120.934 120.400 -0.071 0.000 2.117 229 D HA -0.109 4.531 4.640 0.000 0.000 0.198 229 D C 2.178 178.358 176.300 -0.200 0.000 0.982 229 D CA 1.491 55.427 54.000 -0.107 0.000 0.828 229 D CB -0.619 40.141 40.800 -0.066 0.000 0.967 229 D HN 0.398 nan 8.370 nan 0.000 0.464 230 G N 0.213 108.852 108.800 -0.268 0.000 2.421 230 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 230 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 230 G C 1.895 176.673 174.900 -0.204 0.000 1.171 230 G CA 1.021 45.868 45.100 -0.422 0.000 0.775 230 G HN 0.325 nan 8.290 nan 0.000 0.543 231 C N 0.133 119.349 119.300 -0.141 0.000 2.440 231 C HA 0.090 4.550 4.460 0.000 0.000 0.278 231 C C 2.817 177.740 174.990 -0.113 0.000 1.295 231 C CA 0.844 59.806 59.018 -0.093 0.000 1.738 231 C CB -0.653 27.038 27.740 -0.083 0.000 1.987 231 C HN 0.453 nan 8.230 nan 0.000 0.492 232 K N 0.878 121.197 120.400 -0.136 0.000 2.063 232 K HA -0.196 4.124 4.320 0.000 0.000 0.208 232 K C 2.168 178.647 176.600 -0.203 0.000 1.048 232 K CA 1.434 57.637 56.287 -0.141 0.000 0.928 232 K CB -0.147 32.281 32.500 -0.120 0.000 0.713 232 K HN 0.435 nan 8.250 nan 0.000 0.442 233 K N -0.796 119.411 120.400 -0.323 0.000 2.167 233 K HA -0.097 4.223 4.320 0.000 0.000 0.203 233 K C 0.850 177.077 176.600 -0.622 0.000 1.052 233 K CA 1.241 57.180 56.287 -0.580 0.000 0.956 233 K CB 0.259 32.200 32.500 -0.932 0.000 0.735 233 K HN 0.134 nan 8.250 nan 0.000 0.451 234 Y N -1.753 118.483 120.300 -0.107 0.000 2.499 234 Y HA 0.286 4.836 4.550 0.000 0.000 0.253 234 Y C 0.044 175.910 175.900 -0.058 0.000 1.105 234 Y CA -0.388 57.666 58.100 -0.077 0.000 1.240 234 Y CB 0.931 39.341 38.460 -0.084 0.000 1.289 234 Y HN -0.128 nan 8.280 nan 0.000 0.534 235 M N 1.020 120.644 119.600 0.041 0.000 2.741 235 M HA 0.342 4.822 4.480 0.000 0.000 0.283 235 M C -0.048 176.240 176.300 -0.021 0.000 1.176 235 M CA 0.275 55.580 55.300 0.007 0.000 1.139 235 M CB 0.357 32.940 32.600 -0.028 0.000 1.234 235 M HN 0.137 nan 8.290 nan 0.000 0.497 236 R N 1.075 121.571 120.500 -0.007 0.000 2.694 236 R HA 0.285 4.625 4.340 0.000 0.000 0.334 236 R C -0.241 176.046 176.300 -0.022 0.000 1.143 236 R CA -0.134 55.951 56.100 -0.026 0.000 1.073 236 R CB 0.387 30.673 30.300 -0.024 0.000 1.366 236 R HN 0.488 nan 8.270 nan 0.000 0.577 243 L N 1.807 122.988 121.223 -0.070 0.000 2.627 243 L HA 0.219 4.559 4.340 0.000 0.000 0.232 243 L C 1.565 178.445 176.870 0.016 0.000 1.150 243 L CA 1.083 55.909 54.840 -0.024 0.000 0.917 243 L CB -0.592 41.424 42.059 -0.071 0.000 1.104 243 L HN 0.328 nan 8.230 nan 0.000 0.445 244 D N -0.115 120.293 120.400 0.014 0.000 2.182 244 D HA -0.118 4.522 4.640 0.000 0.000 0.201 244 D C 0.508 176.831 176.300 0.038 0.000 0.986 244 D CA 1.100 55.107 54.000 0.011 0.000 0.847 244 D CB 0.023 40.827 40.800 0.005 0.000 0.942 244 D HN 0.319 nan 8.370 nan 0.000 0.467 245 N N 0.660 119.410 118.700 0.084 0.000 2.424 245 N HA 0.175 4.915 4.740 0.000 0.000 0.271 245 N C 0.883 176.510 175.510 0.195 0.000 0.985 245 N CA -0.196 52.917 53.050 0.104 0.000 0.921 245 N CB 2.183 40.722 38.487 0.087 0.000 1.149 245 N HN 0.024 nan 8.380 nan 0.000 0.492 246 L N 0.957 122.257 121.223 0.128 0.000 2.552 246 L HA 0.058 4.398 4.340 0.000 0.000 0.227 246 L C 0.363 177.295 176.870 0.104 0.000 1.146 246 L CA 0.999 55.943 54.840 0.173 0.000 0.858 246 L CB -0.009 42.103 42.059 0.090 0.000 0.969 246 L HN 0.224 nan 8.230 nan 0.000 0.451 247 K N -0.339 120.004 120.400 -0.096 0.000 2.443 247 K HA 0.603 4.923 4.320 0.000 0.000 0.252 247 K C -0.288 175.951 176.600 -0.602 0.000 0.933 247 K CA -0.405 55.663 56.287 -0.365 0.000 0.792 247 K CB 2.443 34.842 32.500 -0.169 0.000 1.185 247 K HN -0.035 nan 8.250 nan 0.000 0.425 248 G N 0.487 108.650 108.800 -1.062 0.000 2.949 248 G HA2 0.109 4.069 3.960 0.000 0.000 0.285 248 G HA3 0.109 4.069 3.960 0.000 0.000 0.285 248 G C -0.317 174.364 174.900 -0.364 0.000 1.395 248 G CA -0.473 44.193 45.100 -0.724 0.000 0.901 248 G HN 0.629 nan 8.290 nan 0.000 0.519 249 D N -1.679 118.642 120.400 -0.132 0.000 2.264 249 D HA -0.093 4.547 4.640 0.000 0.000 0.208 249 D C 1.887 178.176 176.300 -0.018 0.000 0.966 249 D CA 1.885 55.853 54.000 -0.054 0.000 0.864 249 D CB 0.124 40.922 40.800 -0.004 0.000 0.933 249 D HN 0.467 nan 8.370 nan 0.000 0.499 250 C N -1.196 118.121 119.300 0.029 0.000 3.486 250 C HA 0.522 4.982 4.460 0.000 0.000 0.264 250 C C -0.497 174.609 174.990 0.194 0.000 1.756 250 C CA -0.999 58.083 59.018 0.106 0.000 1.764 250 C CB -1.522 26.297 27.740 0.133 0.000 3.238 250 C HN 0.228 nan 8.230 nan 0.000 0.524 251 Y N -0.018 120.306 120.300 0.040 0.000 2.581 251 Y HA 0.746 5.296 4.550 0.000 0.000 0.337 251 Y C -1.294 174.632 175.900 0.044 0.000 1.108 251 Y CA -0.918 57.207 58.100 0.042 0.000 1.033 251 Y CB 0.699 39.174 38.460 0.024 0.000 1.318 251 Y HN 0.486 nan 8.280 nan 0.000 0.459 252 Q N 1.440 121.337 119.800 0.163 0.000 2.377 252 Q HA 0.761 5.101 4.340 0.000 0.000 0.279 252 Q C -2.260 173.851 176.000 0.185 0.000 1.049 252 Q CA -1.285 54.575 55.803 0.094 0.000 0.825 252 Q CB 2.997 31.762 28.738 0.045 0.000 1.401 252 Q HN 0.631 nan 8.270 nan 0.000 0.404 253 V N 3.131 123.141 119.914 0.160 0.000 2.384 253 V HA 0.395 4.515 4.120 0.000 0.000 0.287 253 V C -0.259 175.883 176.094 0.080 0.000 1.020 253 V CA -0.670 61.700 62.300 0.118 0.000 0.850 253 V CB 1.151 33.040 31.823 0.110 0.000 0.987 253 V HN 0.658 nan 8.190 nan 0.000 0.436 254 L N 5.555 126.820 121.223 0.070 0.000 2.275 254 L HA 0.521 4.861 4.340 0.000 0.000 0.288 254 L C -0.412 176.473 176.870 0.025 0.000 1.046 254 L CA -0.615 54.255 54.840 0.051 0.000 0.805 254 L CB 1.437 43.530 42.059 0.057 0.000 1.193 254 L HN 0.428 nan 8.230 nan 0.000 0.426 255 I N 4.146 124.728 120.570 0.020 0.000 2.241 255 I HA 0.257 4.427 4.170 0.000 0.000 0.294 255 I C 0.261 176.376 176.117 -0.002 0.000 1.145 255 I CA 0.188 61.492 61.300 0.007 0.000 1.261 255 I CB -0.547 37.465 38.000 0.021 0.000 1.475 255 I HN 0.796 nan 8.210 nan 0.000 0.533 256 E N 2.504 122.687 120.200 -0.028 0.000 2.422 256 E HA 0.221 4.571 4.350 0.000 0.000 0.280 256 E C -1.372 175.188 176.600 -0.066 0.000 1.091 256 E CA -0.971 55.408 56.400 -0.036 0.000 0.849 256 E CB 1.103 30.791 29.700 -0.021 0.000 1.353 256 E HN 0.106 nan 8.360 nan 0.000 0.449 257 D N 0.961 121.326 120.400 -0.058 0.000 2.434 257 D HA -0.018 4.622 4.640 0.000 0.000 0.252 257 D C 1.226 177.506 176.300 -0.033 0.000 1.185 257 D CA -0.214 53.756 54.000 -0.050 0.000 0.886 257 D CB 0.923 41.717 40.800 -0.009 0.000 1.148 257 D HN 0.687 nan 8.370 nan 0.000 0.483 258 C N 4.662 123.946 119.300 -0.026 0.000 2.419 258 C HA -0.097 4.364 4.460 0.000 0.000 0.281 258 C C 2.521 177.507 174.990 -0.007 0.000 1.336 258 C CA -0.270 58.735 59.018 -0.021 0.000 1.770 258 C CB -1.010 26.725 27.740 -0.007 0.000 1.929 258 C HN 0.654 nan 8.230 nan 0.000 0.509 259 I N 2.866 123.456 120.570 0.034 0.000 2.076 259 I HA -0.076 4.094 4.170 0.000 0.000 0.237 259 I C 0.184 176.305 176.117 0.007 0.000 1.059 259 I CA 1.744 63.076 61.300 0.053 0.000 1.317 259 I CB -2.697 35.373 38.000 0.116 0.000 1.037 259 I HN 0.221 nan 8.210 nan 0.000 0.398 260 P HA -0.094 nan 4.420 nan 0.000 0.216 260 P C 2.216 179.462 177.300 -0.090 0.000 1.150 260 P CA 1.237 64.317 63.100 -0.032 0.000 0.837 260 P CB -0.160 31.524 31.700 -0.026 0.000 0.786 261 V N 0.009 119.838 119.914 -0.141 0.000 2.295 261 V HA -0.233 3.887 4.120 0.000 0.000 0.246 261 V C 2.729 178.599 176.094 -0.374 0.000 1.049 261 V CA 1.578 63.683 62.300 -0.326 0.000 1.024 261 V CB -1.379 30.244 31.823 -0.334 0.000 0.648 261 V HN 0.017 nan 8.190 nan 0.000 0.447 262 L N -0.372 120.764 121.223 -0.144 0.000 2.013 262 L HA -0.271 4.069 4.340 0.000 0.000 0.212 262 L C 2.665 179.553 176.870 0.030 0.000 1.073 262 L CA 1.998 56.840 54.840 0.003 0.000 0.753 262 L CB -0.636 41.455 42.059 0.053 0.000 0.890 262 L HN 0.306 nan 8.230 nan 0.000 0.432 263 K N -0.545 119.853 120.400 -0.005 0.000 2.063 263 K HA -0.242 4.079 4.320 0.000 0.000 0.208 263 K C 2.240 178.848 176.600 0.014 0.000 1.048 263 K CA 1.491 57.782 56.287 0.007 0.000 0.928 263 K CB -0.266 32.233 32.500 -0.001 0.000 0.713 263 K HN 0.209 nan 8.250 nan 0.000 0.442 264 R N 0.092 120.572 120.500 -0.033 0.000 2.081 264 R HA -0.159 4.181 4.340 0.000 0.000 0.235 264 R C 1.975 178.352 176.300 0.128 0.000 1.131 264 R CA 1.399 57.496 56.100 -0.006 0.000 0.960 264 R CB -0.117 30.132 30.300 -0.085 0.000 0.856 264 R HN 0.186 nan 8.270 nan 0.000 0.436 265 Y N 0.125 120.475 120.300 0.083 0.000 2.200 265 Y HA -0.007 4.543 4.550 0.000 0.000 0.290 265 Y C 2.404 178.342 175.900 0.065 0.000 1.137 265 Y CA 0.570 58.733 58.100 0.106 0.000 1.163 265 Y CB -0.961 37.633 38.460 0.224 0.000 0.988 265 Y HN 0.198 nan 8.280 nan 0.000 0.518 266 A N -0.016 122.934 122.820 0.218 0.000 1.902 266 A HA -0.232 4.088 4.320 0.000 0.000 0.217 266 A C 2.315 179.936 177.584 0.063 0.000 1.181 266 A CA 1.948 54.047 52.037 0.102 0.000 0.623 266 A CB -0.634 18.395 19.000 0.047 0.000 0.818 266 A HN 0.385 nan 8.150 nan 0.000 0.443 267 K N 0.265 120.705 120.400 0.066 0.000 2.148 267 K HA -0.144 4.176 4.320 0.000 0.000 0.204 267 K C 1.636 178.264 176.600 0.046 0.000 1.050 267 K CA 1.441 57.753 56.287 0.042 0.000 0.942 267 K CB -0.082 32.438 32.500 0.034 0.000 0.724 267 K HN 0.778 nan 8.250 nan 0.000 0.446 268 E N -0.753 119.492 120.200 0.075 0.000 2.476 268 E HA 0.043 4.393 4.350 0.000 0.000 0.191 268 E C 0.644 177.256 176.600 0.020 0.000 1.064 268 E CA 0.496 56.928 56.400 0.054 0.000 0.866 268 E CB 0.199 29.945 29.700 0.078 0.000 0.952 268 E HN 0.329 nan 8.360 nan 0.000 0.492 269 G N 2.249 111.061 108.800 0.021 0.000 2.203 269 G HA2 -0.378 3.582 3.960 0.000 0.000 0.263 269 G HA3 -0.378 3.582 3.960 0.000 0.000 0.263 269 G C 0.138 175.010 174.900 -0.046 0.000 1.012 269 G CA 0.544 45.639 45.100 -0.007 0.000 0.749 269 G HN 0.380 nan 8.290 nan 0.000 0.512 270 R N 0.471 120.935 120.500 -0.059 0.000 2.438 270 R HA 0.507 4.848 4.340 0.000 0.000 0.287 270 R C 0.054 176.204 176.300 -0.251 0.000 1.077 270 R CA 0.114 56.078 56.100 -0.228 0.000 1.034 270 R CB 0.382 30.466 30.300 -0.359 0.000 0.993 270 R HN 0.468 nan 8.270 nan 0.000 0.459 271 E N 3.139 123.119 120.200 -0.368 0.000 2.272 271 E HA 0.268 4.618 4.350 0.000 0.000 0.269 271 E C -1.261 175.101 176.600 -0.398 0.000 0.877 271 E CA -0.632 55.628 56.400 -0.233 0.000 0.755 271 E CB 1.711 31.360 29.700 -0.085 0.000 1.192 271 E HN 0.326 nan 8.360 nan 0.000 0.422 272 F N 0.861 120.810 119.950 -0.003 0.000 2.483 272 F HA 0.235 4.762 4.527 0.000 0.000 0.329 272 F C 1.457 177.236 175.800 -0.034 0.000 1.064 272 F CA -0.598 57.404 58.000 0.004 0.000 0.986 272 F CB 1.115 40.151 39.000 0.061 0.000 1.218 272 F HN 0.436 nan 8.300 nan 0.000 0.484 273 D N 0.174 120.638 120.400 0.106 0.000 2.149 273 D HA -0.109 4.531 4.640 0.000 0.000 0.201 273 D C -0.513 175.515 176.300 -0.453 0.000 0.972 273 D CA 1.790 55.660 54.000 -0.217 0.000 0.835 273 D CB 0.152 40.790 40.800 -0.269 0.000 0.966 273 D HN 0.259 nan 8.370 nan 0.000 0.476 274 Y N -0.648 119.792 120.300 0.232 0.000 2.492 274 Y HA 0.397 4.947 4.550 0.000 0.000 0.346 274 Y C -0.357 175.666 175.900 0.205 0.000 0.997 274 Y CA -0.915 57.317 58.100 0.220 0.000 1.025 274 Y CB 2.280 40.937 38.460 0.327 0.000 1.263 274 Y HN -0.421 nan 8.280 nan 0.000 0.454 275 V N 5.065 125.178 119.914 0.331 0.000 2.483 275 V HA 0.482 4.602 4.120 0.000 0.000 0.297 275 V C -0.579 175.583 176.094 0.114 0.000 1.027 275 V CA -0.779 61.642 62.300 0.203 0.000 0.855 275 V CB 1.673 33.667 31.823 0.285 0.000 0.995 275 V HN 0.582 nan 8.190 nan 0.000 0.424 276 I N 4.532 125.149 120.570 0.077 0.000 2.382 276 I HA 0.387 4.557 4.170 0.000 0.000 0.285 276 I C -0.152 175.940 176.117 -0.041 0.000 1.007 276 I CA -0.457 60.869 61.300 0.043 0.000 1.142 276 I CB 1.610 39.694 38.000 0.140 0.000 1.289 276 I HN 0.517 nan 8.210 nan 0.000 0.453 277 N N 5.321 123.920 118.700 -0.167 0.000 2.521 277 N HA 0.061 4.802 4.740 0.000 0.000 0.236 277 N C -0.571 174.947 175.510 0.012 0.000 1.067 277 N CA -0.035 52.971 53.050 -0.074 0.000 0.939 277 N CB 0.651 39.093 38.487 -0.076 0.000 1.201 277 N HN 0.456 nan 8.380 nan 0.000 0.511 278 D N 4.045 124.475 120.400 0.050 0.000 3.123 278 D HA 0.245 4.885 4.640 0.000 0.000 0.305 278 D C -0.039 176.298 176.300 0.062 0.000 1.373 278 D CA -0.282 53.783 54.000 0.108 0.000 0.889 278 D CB -0.205 40.679 40.800 0.139 0.000 1.070 278 D HN 0.471 nan 8.370 nan 0.000 0.494 279 L N 0.218 121.463 121.223 0.036 0.000 2.468 279 L HA 0.348 4.688 4.340 0.000 0.000 0.254 279 L C 1.327 178.201 176.870 0.006 0.000 1.171 279 L CA -0.773 54.069 54.840 0.002 0.000 0.809 279 L CB 0.751 42.794 42.059 -0.027 0.000 1.155 279 L HN 0.140 nan 8.230 nan 0.000 0.473 280 T N -1.727 112.820 114.554 -0.013 0.000 2.855 280 T HA 0.124 4.474 4.350 0.000 0.000 0.314 280 T C 1.171 175.865 174.700 -0.009 0.000 1.077 280 T CA -0.135 61.956 62.100 -0.015 0.000 1.095 280 T CB 0.965 69.824 68.868 -0.016 0.000 0.987 280 T HN 0.671 nan 8.240 nan 0.000 0.546 281 A N 1.565 124.386 122.820 0.001 0.000 1.948 281 A HA 0.112 4.432 4.320 0.000 0.000 0.220 281 A C 1.218 178.783 177.584 -0.033 0.000 1.177 281 A CA 1.085 53.127 52.037 0.009 0.000 0.636 281 A CB -0.597 18.428 19.000 0.042 0.000 0.815 281 A HN 0.769 nan 8.150 nan 0.000 0.449 282 V N 1.626 121.529 119.914 -0.019 0.000 2.293 282 V HA 0.274 4.394 4.120 0.000 0.000 0.275 282 V C -2.574 173.534 176.094 0.025 0.000 1.021 282 V CA -1.771 60.523 62.300 -0.009 0.000 0.815 282 V CB 0.967 32.797 31.823 0.011 0.000 1.025 282 V HN 0.161 nan 8.190 nan 0.000 0.448 283 P HA 0.185 nan 4.420 nan 0.000 0.269 283 P C -0.091 177.341 177.300 0.219 0.000 1.209 283 P CA -0.025 63.094 63.100 0.031 0.000 0.776 283 P CB 0.632 32.196 31.700 -0.226 0.000 0.876 284 I N 1.483 122.143 120.570 0.150 0.000 2.471 284 I HA 0.106 4.276 4.170 0.000 0.000 0.286 284 I C 0.875 177.113 176.117 0.202 0.000 1.079 284 I CA 0.429 61.817 61.300 0.146 0.000 1.398 284 I CB 0.532 38.569 38.000 0.061 0.000 1.403 284 I HN 0.281 nan 8.210 nan 0.000 0.530 285 S N 3.374 119.153 115.700 0.131 0.000 2.501 285 S HA 0.358 4.828 4.470 0.000 0.000 0.301 285 S C 0.725 175.346 174.600 0.034 0.000 1.096 285 S CA -0.472 57.731 58.200 0.004 0.000 1.063 285 S CB 1.358 64.407 63.200 -0.251 0.000 1.042 285 S HN 0.739 nan 8.310 nan 0.000 0.494 286 T N 0.761 115.336 114.554 0.035 0.000 3.086 286 T HA 0.247 4.597 4.350 0.000 0.000 0.250 286 T C 0.368 175.065 174.700 -0.006 0.000 1.074 286 T CA -0.314 61.818 62.100 0.052 0.000 0.988 286 T CB -0.274 68.653 68.868 0.100 0.000 0.988 286 T HN 0.437 nan 8.240 nan 0.000 0.530 287 S N 3.587 119.253 115.700 -0.057 0.000 2.565 287 S HA 0.517 4.987 4.470 0.000 0.000 0.276 287 S C -1.882 172.678 174.600 -0.067 0.000 1.326 287 S CA -1.037 57.120 58.200 -0.071 0.000 1.045 287 S CB 0.452 63.586 63.200 -0.111 0.000 0.918 287 S HN 0.389 nan 8.310 nan 0.000 0.505 293 T N 1.630 116.131 114.554 -0.089 0.000 2.597 293 T HA -0.177 4.174 4.350 0.000 0.000 0.267 293 T C 1.097 175.578 174.700 -0.365 0.000 1.053 293 T CA 2.437 64.352 62.100 -0.308 0.000 1.165 293 T CB -0.548 67.963 68.868 -0.595 0.000 0.863 293 T HN 0.657 nan 8.240 nan 0.000 0.427 294 W N 1.152 122.499 121.300 0.078 0.000 2.436 294 W HA 0.064 4.724 4.660 0.000 0.000 0.284 294 W C 2.423 178.971 176.519 0.048 0.000 1.225 294 W CA 0.275 57.649 57.345 0.048 0.000 1.271 294 W CB -0.309 29.160 29.460 0.015 0.000 1.114 294 W HN 0.299 nan 8.180 nan 0.000 0.559 295 E N -0.166 120.169 120.200 0.224 0.000 2.110 295 E HA -0.208 4.142 4.350 0.000 0.000 0.193 295 E C 1.837 178.556 176.600 0.198 0.000 0.988 295 E CA 1.266 57.769 56.400 0.171 0.000 0.804 295 E CB -0.690 29.090 29.700 0.132 0.000 0.745 295 E HN 0.166 nan 8.360 nan 0.000 0.458 296 F N 0.836 120.789 119.950 0.005 0.000 2.146 296 F HA -0.060 4.467 4.527 0.000 0.000 0.298 296 F C 1.617 177.425 175.800 0.014 0.000 1.096 296 F CA 1.097 59.093 58.000 -0.006 0.000 1.275 296 F CB -0.356 38.622 39.000 -0.037 0.000 1.008 296 F HN -0.034 nan 8.300 nan 0.000 0.480 297 L N -0.185 121.002 121.223 -0.060 0.000 2.046 297 L HA -0.211 4.129 4.340 0.000 0.000 0.208 297 L C 2.789 179.654 176.870 -0.008 0.000 1.077 297 L CA 1.529 56.327 54.840 -0.070 0.000 0.747 297 L CB -0.720 41.386 42.059 0.079 0.000 0.896 297 L HN 0.069 nan 8.230 nan 0.000 0.432 298 R N 0.429 120.950 120.500 0.035 0.000 2.073 298 R HA -0.205 4.136 4.340 0.000 0.000 0.234 298 R C 2.370 178.674 176.300 0.007 0.000 1.134 298 R CA 1.528 57.626 56.100 -0.003 0.000 0.952 298 R CB -0.344 29.968 30.300 0.020 0.000 0.850 298 R HN 0.195 nan 8.270 nan 0.000 0.433 299 L N 1.405 122.663 121.223 0.057 0.000 2.013 299 L HA -0.184 4.156 4.340 0.000 0.000 0.212 299 L C 2.123 179.018 176.870 0.041 0.000 1.073 299 L CA 1.733 56.620 54.840 0.080 0.000 0.753 299 L CB -0.414 41.755 42.059 0.182 0.000 0.890 299 L HN 0.226 nan 8.230 nan 0.000 0.432 300 I N -1.333 119.229 120.570 -0.014 0.000 2.179 300 I HA -0.334 3.837 4.170 0.000 0.000 0.242 300 I C 2.409 178.531 176.117 0.009 0.000 1.088 300 I CA 1.267 62.553 61.300 -0.024 0.000 1.357 300 I CB -0.318 37.608 38.000 -0.123 0.000 1.051 300 I HN 0.256 nan 8.210 nan 0.000 0.409 301 L N 0.179 121.379 121.223 -0.037 0.000 1.990 301 L HA -0.300 4.041 4.340 0.000 0.000 0.213 301 L C 2.316 179.123 176.870 -0.105 0.000 1.072 301 L CA 1.601 56.350 54.840 -0.152 0.000 0.755 301 L CB -0.609 41.331 42.059 -0.198 0.000 0.889 301 L HN 0.286 nan 8.230 nan 0.000 0.432 302 D N -0.115 120.270 120.400 -0.025 0.000 2.097 302 D HA -0.156 4.485 4.640 0.000 0.000 0.195 302 D C 2.358 178.693 176.300 0.057 0.000 0.989 302 D CA 1.142 55.172 54.000 0.050 0.000 0.827 302 D CB -0.072 40.764 40.800 0.059 0.000 0.966 302 D HN 0.176 nan 8.370 nan 0.000 0.456 303 L N 0.154 121.398 121.223 0.036 0.000 2.079 303 L HA -0.175 4.166 4.340 0.000 0.000 0.210 303 L C 2.510 179.430 176.870 0.085 0.000 1.081 303 L CA 0.964 55.831 54.840 0.045 0.000 0.752 303 L CB -0.333 41.759 42.059 0.055 0.000 0.896 303 L HN -0.002 nan 8.230 nan 0.000 0.433 304 S N -0.764 114.990 115.700 0.090 0.000 2.368 304 S HA -0.112 4.358 4.470 0.000 0.000 0.224 304 S C 1.976 176.658 174.600 0.136 0.000 1.029 304 S CA 1.083 59.372 58.200 0.148 0.000 0.988 304 S CB -0.101 63.219 63.200 0.201 0.000 0.838 304 S HN 0.262 nan 8.310 nan 0.000 0.462 305 M N 1.398 121.044 119.600 0.077 0.000 2.159 305 M HA 0.011 4.491 4.480 0.000 0.000 0.263 305 M C 1.824 178.289 176.300 0.275 0.000 1.063 305 M CA 1.356 56.756 55.300 0.166 0.000 1.110 305 M CB -1.170 31.544 32.600 0.190 0.000 1.374 305 M HN 0.120 nan 8.290 nan 0.000 0.411 306 K N 0.027 120.523 120.400 0.159 0.000 2.280 306 K HA -0.081 4.239 4.320 0.000 0.000 0.202 306 K C 1.470 178.123 176.600 0.087 0.000 1.047 306 K CA 0.978 57.255 56.287 -0.018 0.000 0.942 306 K CB -0.087 32.308 32.500 -0.176 0.000 0.739 306 K HN 0.405 nan 8.250 nan 0.000 0.457 307 V N -1.455 118.566 119.914 0.178 0.000 3.214 307 V HA 0.307 4.427 4.120 0.000 0.000 0.330 307 V C -0.272 176.001 176.094 0.297 0.000 1.403 307 V CA -0.674 61.782 62.300 0.259 0.000 1.143 307 V CB -0.108 31.969 31.823 0.424 0.000 1.098 307 V HN -0.046 nan 8.190 nan 0.000 0.463 308 L N 1.824 123.180 121.223 0.222 0.000 2.296 308 L HA 0.548 4.888 4.340 0.000 0.000 0.286 308 L C 0.400 177.343 176.870 0.123 0.000 1.023 308 L CA -0.480 54.478 54.840 0.195 0.000 0.812 308 L CB 1.357 43.526 42.059 0.185 0.000 1.223 308 L HN 0.173 nan 8.230 nan 0.000 0.421 309 K N 2.572 123.015 120.400 0.072 0.000 2.440 309 K HA -0.077 4.243 4.320 0.000 0.000 0.270 309 K C 0.738 177.360 176.600 0.036 0.000 0.980 309 K CA 0.183 56.485 56.287 0.026 0.000 0.953 309 K CB 0.616 33.101 32.500 -0.025 0.000 0.925 309 K HN 0.633 nan 8.250 nan 0.000 0.497 310 Q N 2.167 121.987 119.800 0.034 0.000 2.112 310 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 310 Q C 0.847 176.870 176.000 0.038 0.000 0.987 310 Q CA 2.429 58.257 55.803 0.041 0.000 0.858 310 Q CB -0.056 28.701 28.738 0.032 0.000 0.905 310 Q HN 0.696 nan 8.270 nan 0.000 0.420 311 D N -1.432 118.970 120.400 0.002 0.000 2.342 311 D HA 0.159 4.799 4.640 0.000 0.000 0.221 311 D C 0.695 176.951 176.300 -0.073 0.000 1.101 311 D CA 0.410 54.397 54.000 -0.021 0.000 0.837 311 D CB -0.476 40.300 40.800 -0.039 0.000 0.938 311 D HN 0.252 nan 8.370 nan 0.000 0.508 312 G N -0.289 108.467 108.800 -0.074 0.000 2.543 312 G HA2 0.517 4.477 3.960 0.000 0.000 0.290 312 G HA3 0.517 4.477 3.960 0.000 0.000 0.290 312 G C -0.437 174.426 174.900 -0.061 0.000 1.310 312 G CA -0.773 44.221 45.100 -0.176 0.000 1.025 312 G HN 0.077 nan 8.290 nan 0.000 0.502 313 K N -1.169 119.178 120.400 -0.087 0.000 2.469 313 K HA 0.359 4.679 4.320 0.000 0.000 0.254 313 K C -1.983 174.603 176.600 -0.023 0.000 0.939 313 K CA -0.710 55.561 56.287 -0.026 0.000 0.812 313 K CB 2.864 35.265 32.500 -0.166 0.000 1.301 313 K HN 0.547 nan 8.250 nan 0.000 0.433 314 Y N 2.058 122.236 120.300 -0.204 0.000 2.393 314 Y HA 0.546 5.096 4.550 0.000 0.000 0.341 314 Y C -1.609 174.173 175.900 -0.196 0.000 0.988 314 Y CA -0.798 57.245 58.100 -0.095 0.000 1.078 314 Y CB 0.872 39.364 38.460 0.053 0.000 1.203 314 Y HN 0.432 nan 8.280 nan 0.000 0.453 315 F N 2.985 122.856 119.950 -0.132 0.000 2.563 315 F HA 0.739 5.266 4.527 0.000 0.000 0.316 315 F C 0.054 175.704 175.800 -0.250 0.000 1.076 315 F CA -0.758 57.229 58.000 -0.022 0.000 0.921 315 F CB 2.439 41.483 39.000 0.074 0.000 1.209 315 F HN 0.473 nan 8.300 nan 0.000 0.462 316 T N 0.789 115.470 114.554 0.212 0.000 2.830 316 T HA 0.410 4.761 4.350 0.000 0.000 0.322 316 T C -1.812 173.013 174.700 0.208 0.000 1.501 316 T CA -0.849 61.323 62.100 0.121 0.000 1.036 316 T CB 1.307 70.193 68.868 0.031 0.000 1.379 316 T HN 0.637 nan 8.240 nan 0.000 0.493 317 Q N 1.697 121.534 119.800 0.062 0.000 2.314 317 Q HA 0.628 4.968 4.340 0.000 0.000 0.258 317 Q C 0.870 176.837 176.000 -0.055 0.000 0.954 317 Q CA 0.062 55.734 55.803 -0.218 0.000 0.890 317 Q CB 1.009 29.678 28.738 -0.116 0.000 1.210 317 Q HN 0.732 nan 8.270 nan 0.000 0.410 318 G N 1.900 110.638 108.800 -0.103 0.000 2.549 318 G HA2 0.166 4.127 3.960 0.000 0.000 0.219 318 G HA3 0.166 4.127 3.960 0.000 0.000 0.219 318 G C -0.120 174.612 174.900 -0.280 0.000 1.677 318 G CA 0.411 45.468 45.100 -0.073 0.000 0.929 318 G HN 0.699 nan 8.290 nan 0.000 0.549 319 N N -2.613 115.646 118.700 -0.735 0.000 3.373 319 N HA 0.099 4.839 4.740 0.000 0.000 0.275 319 N C -0.718 173.700 175.510 -1.820 0.000 1.489 319 N CA -0.083 52.291 53.050 -1.127 0.000 0.872 319 N CB 0.476 38.693 38.487 -0.450 0.000 1.555 319 N HN 0.643 nan 8.380 nan 0.000 0.500 320 C N -0.002 118.375 119.300 -1.537 0.000 2.604 320 C HA 0.476 4.936 4.460 0.000 0.000 0.396 320 C C 2.249 176.978 174.990 -0.434 0.000 1.282 320 C CA -0.589 57.851 59.018 -0.963 0.000 2.292 320 C CB -0.077 27.439 27.740 -0.374 0.000 2.633 320 C HN 0.461 nan 8.230 nan 0.000 0.620 321 V N 2.436 122.221 119.914 -0.214 0.000 2.490 321 V HA -0.136 3.984 4.120 0.000 0.000 0.250 321 V C 2.071 178.121 176.094 -0.072 0.000 1.061 321 V CA 2.247 64.478 62.300 -0.115 0.000 1.064 321 V CB -0.769 31.038 31.823 -0.027 0.000 0.670 321 V HN 0.928 nan 8.190 nan 0.000 0.461 322 N N 0.048 118.717 118.700 -0.052 0.000 2.494 322 N HA 0.069 4.809 4.740 0.000 0.000 0.182 322 N C 0.722 176.216 175.510 -0.026 0.000 1.076 322 N CA 0.516 53.552 53.050 -0.022 0.000 0.908 322 N CB -0.166 38.322 38.487 0.002 0.000 0.967 322 N HN 0.408 nan 8.380 nan 0.000 0.449 323 L N 2.037 123.228 121.223 -0.055 0.000 2.480 323 L HA 0.106 4.447 4.340 0.000 0.000 0.243 323 L C 1.567 178.427 176.870 -0.018 0.000 1.315 323 L CA -0.146 54.676 54.840 -0.030 0.000 1.231 323 L CB -0.326 41.707 42.059 -0.043 0.000 1.444 323 L HN 0.139 nan 8.230 nan 0.000 0.409 324 T N -3.137 111.412 114.554 -0.008 0.000 2.821 324 T HA -0.180 4.170 4.350 0.000 0.000 0.267 324 T C 1.386 176.086 174.700 -0.002 0.000 1.046 324 T CA 1.029 63.128 62.100 -0.001 0.000 1.139 324 T CB 0.059 68.927 68.868 0.001 0.000 0.871 324 T HN 0.463 nan 8.240 nan 0.000 0.454 325 E N 1.680 121.877 120.200 -0.004 0.000 2.051 325 E HA 0.051 4.401 4.350 0.000 0.000 0.192 325 E C 2.662 179.236 176.600 -0.043 0.000 0.991 325 E CA 1.098 57.483 56.400 -0.024 0.000 0.799 325 E CB -0.430 29.266 29.700 -0.007 0.000 0.748 325 E HN 0.666 nan 8.360 nan 0.000 0.449 326 A N 0.937 123.779 122.820 0.038 0.000 1.933 326 A HA -0.152 4.168 4.320 0.000 0.000 0.218 326 A C 2.173 179.815 177.584 0.097 0.000 1.175 326 A CA 1.053 53.175 52.037 0.142 0.000 0.628 326 A CB -0.587 18.558 19.000 0.242 0.000 0.814 326 A HN 0.132 nan 8.150 nan 0.000 0.444 327 L N -0.963 120.300 121.223 0.067 0.000 2.056 327 L HA -0.138 4.202 4.340 0.000 0.000 0.207 327 L C 2.898 179.822 176.870 0.089 0.000 1.078 327 L CA 1.436 56.352 54.840 0.126 0.000 0.749 327 L CB -0.459 41.672 42.059 0.120 0.000 0.901 327 L HN 0.479 nan 8.230 nan 0.000 0.433 328 S N 0.103 115.800 115.700 -0.006 0.000 2.368 328 S HA -0.131 4.339 4.470 0.000 0.000 0.225 328 S C 1.977 176.450 174.600 -0.212 0.000 1.030 328 S CA 1.198 59.357 58.200 -0.068 0.000 0.999 328 S CB -0.161 62.996 63.200 -0.072 0.000 0.844 328 S HN 0.299 nan 8.310 nan 0.000 0.459 329 L N -0.236 120.752 121.223 -0.391 0.000 2.156 329 L HA -0.013 4.327 4.340 0.000 0.000 0.208 329 L C 2.324 178.774 176.870 -0.700 0.000 1.095 329 L CA 1.337 55.708 54.840 -0.782 0.000 0.770 329 L CB -0.568 40.597 42.059 -1.489 0.000 0.914 329 L HN 0.434 nan 8.230 nan 0.000 0.439 330 Y N 1.300 121.320 120.300 -0.467 0.000 2.133 330 Y HA -0.255 4.295 4.550 0.000 0.000 0.287 330 Y C 2.401 178.133 175.900 -0.280 0.000 1.134 330 Y CA 1.751 59.763 58.100 -0.147 0.000 1.133 330 Y CB -0.113 38.320 38.460 -0.045 0.000 0.987 330 Y HN 0.161 nan 8.280 nan 0.000 0.502 331 E N -0.015 119.970 120.200 -0.359 0.000 2.204 331 E HA -0.235 4.115 4.350 0.000 0.000 0.194 331 E C 2.065 178.424 176.600 -0.401 0.000 0.989 331 E CA 0.991 57.087 56.400 -0.506 0.000 0.824 331 E CB -0.173 29.419 29.700 -0.180 0.000 0.756 331 E HN 0.649 nan 8.360 nan 0.000 0.477 332 E N 0.969 120.986 120.200 -0.306 0.000 2.097 332 E HA -0.265 4.085 4.350 0.000 0.000 0.196 332 E C 1.920 178.364 176.600 -0.260 0.000 1.000 332 E CA 1.134 57.386 56.400 -0.246 0.000 0.804 332 E CB 0.167 29.716 29.700 -0.252 0.000 0.740 332 E HN 0.146 nan 8.360 nan 0.000 0.454 333 Q N 0.056 119.660 119.800 -0.327 0.000 2.291 333 Q HA -0.092 4.248 4.340 0.000 0.000 0.205 333 Q C 2.322 178.121 176.000 -0.336 0.000 0.970 333 Q CA 0.705 56.342 55.803 -0.276 0.000 0.876 333 Q CB -0.122 28.490 28.738 -0.210 0.000 0.935 333 Q HN 0.441 nan 8.270 nan 0.000 0.455 334 L N -0.385 120.552 121.223 -0.476 0.000 2.275 334 L HA -0.054 4.286 4.340 0.000 0.000 0.215 334 L C 1.920 178.635 176.870 -0.259 0.000 1.119 334 L CA 0.915 55.490 54.840 -0.441 0.000 0.790 334 L CB -0.361 41.323 42.059 -0.626 0.000 0.919 334 L HN 0.210 nan 8.230 nan 0.000 0.443 335 G N -0.547 108.130 108.800 -0.205 0.000 2.985 335 G HA2 -0.037 3.923 3.960 0.000 0.000 0.209 335 G HA3 -0.037 3.923 3.960 0.000 0.000 0.209 335 G C 1.173 176.004 174.900 -0.115 0.000 1.165 335 G CA -0.252 44.769 45.100 -0.133 0.000 0.776 335 G HN 0.307 nan 8.290 nan 0.000 0.541 336 R N -0.078 120.349 120.500 -0.123 0.000 2.700 336 R HA 0.370 4.711 4.340 0.000 0.000 0.399 336 R C -0.236 176.027 176.300 -0.062 0.000 1.115 336 R CA -0.245 55.807 56.100 -0.080 0.000 1.058 336 R CB 0.393 30.652 30.300 -0.068 0.000 1.389 336 R HN 0.213 nan 8.270 nan 0.000 0.582 337 L N -0.170 121.003 121.223 -0.083 0.000 2.400 337 L HA 0.283 4.624 4.340 0.000 0.000 0.264 337 L C 1.455 178.312 176.870 -0.022 0.000 1.061 337 L CA -0.955 53.856 54.840 -0.048 0.000 0.799 337 L CB 0.273 42.268 42.059 -0.106 0.000 1.240 337 L HN 0.154 nan 8.230 nan 0.000 0.461 338 Y N 0.335 120.605 120.300 -0.050 0.000 2.421 338 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 338 Y C 0.810 176.690 175.900 -0.033 0.000 1.136 338 Y CA -0.651 57.430 58.100 -0.033 0.000 1.255 338 Y CB -0.396 38.052 38.460 -0.020 0.000 0.991 338 Y HN 0.536 nan 8.280 nan 0.000 0.552 339 C N -0.423 118.385 119.300 -0.819 0.000 2.779 339 C HA 0.731 5.191 4.460 0.000 0.000 0.314 339 C C -2.771 172.004 174.990 -0.360 0.000 1.231 339 C CA -2.905 55.706 59.018 -0.679 0.000 1.652 339 C CB 1.405 28.563 27.740 -0.970 0.000 2.198 339 C HN 0.148 nan 8.230 nan 0.000 0.483 340 P HA 0.368 nan 4.420 nan 0.000 0.271 340 P C -0.147 177.038 177.300 -0.191 0.000 1.220 340 P CA 0.199 63.192 63.100 -0.178 0.000 0.768 340 P CB 0.646 32.270 31.700 -0.127 0.000 0.848 341 V N 0.034 119.833 119.914 -0.192 0.000 3.074 341 V HA 0.659 4.780 4.120 0.000 0.000 0.314 341 V C -0.451 175.467 176.094 -0.292 0.000 1.117 341 V CA -0.969 61.185 62.300 -0.242 0.000 1.014 341 V CB 2.305 33.988 31.823 -0.234 0.000 1.057 341 V HN 0.364 nan 8.190 nan 0.000 0.438 342 E N 1.216 121.060 120.200 -0.593 0.000 2.263 342 E HA 0.799 5.149 4.350 0.000 0.000 0.264 342 E C -1.397 174.595 176.600 -1.013 0.000 0.923 342 E CA -0.526 55.406 56.400 -0.780 0.000 0.802 342 E CB 2.530 31.683 29.700 -0.912 0.000 1.228 342 E HN 0.778 nan 8.360 nan 0.000 0.417 343 F N -1.032 118.449 119.950 -0.780 0.000 2.643 343 F HA 0.756 5.283 4.527 0.000 0.000 0.314 343 F C -0.810 174.975 175.800 -0.025 0.000 1.096 343 F CA -0.915 56.823 58.000 -0.437 0.000 0.953 343 F CB 1.312 40.295 39.000 -0.027 0.000 1.345 343 F HN 0.366 nan 8.300 nan 0.000 0.468 344 S N 0.475 116.422 115.700 0.413 0.000 2.632 344 S HA 0.870 5.340 4.470 0.000 0.000 0.289 344 S C -1.522 173.293 174.600 0.358 0.000 1.115 344 S CA -0.996 57.399 58.200 0.323 0.000 0.889 344 S CB 2.356 65.789 63.200 0.389 0.000 1.116 344 S HN 1.053 nan 8.310 nan 0.000 0.486 345 K N -0.111 120.384 120.400 0.159 0.000 2.512 345 K HA 0.722 5.043 4.320 0.000 0.000 0.263 345 K C -1.524 175.093 176.600 0.028 0.000 0.966 345 K CA -0.830 55.453 56.287 -0.008 0.000 0.851 345 K CB 1.987 34.276 32.500 -0.352 0.000 1.395 345 K HN 0.878 nan 8.250 nan 0.000 0.440 346 E N 1.810 122.035 120.200 0.041 0.000 2.356 346 E HA 0.424 4.775 4.350 0.000 0.000 0.275 346 E C -1.334 175.333 176.600 0.113 0.000 0.904 346 E CA -0.987 55.456 56.400 0.071 0.000 0.757 346 E CB 1.681 31.426 29.700 0.076 0.000 1.232 346 E HN 0.561 nan 8.360 nan 0.000 0.442 347 I N 2.531 123.157 120.570 0.093 0.000 2.353 347 I HA 0.383 4.553 4.170 0.000 0.000 0.293 347 I C -0.710 175.497 176.117 0.151 0.000 0.992 347 I CA -1.047 60.330 61.300 0.129 0.000 1.268 347 I CB 1.597 39.644 38.000 0.078 0.000 1.387 347 I HN 0.365 nan 8.210 nan 0.000 0.478 348 V N 5.400 125.464 119.914 0.250 0.000 2.735 348 V HA 0.241 4.361 4.120 0.000 0.000 0.310 348 V C -0.615 175.599 176.094 0.200 0.000 1.061 348 V CA -0.757 61.646 62.300 0.172 0.000 0.913 348 V CB 2.172 34.063 31.823 0.113 0.000 1.005 348 V HN 0.868 nan 8.190 nan 0.000 0.428 349 C N 5.937 125.294 119.300 0.096 0.000 2.200 349 C HA 0.632 5.093 4.460 0.000 0.000 0.328 349 C C 0.056 175.051 174.990 0.010 0.000 1.148 349 C CA -0.318 58.752 59.018 0.086 0.000 1.624 349 C CB -0.790 26.987 27.740 0.062 0.000 2.167 349 C HN 0.662 nan 8.230 nan 0.000 0.484 350 V N 10.636 130.529 119.914 -0.035 0.000 2.364 350 V HA 0.265 4.385 4.120 0.000 0.000 0.272 350 V C -1.232 174.735 176.094 -0.211 0.000 1.036 350 V CA -1.067 61.076 62.300 -0.261 0.000 0.880 350 V CB 1.378 32.727 31.823 -0.790 0.000 0.991 350 V HN 0.698 nan 8.190 nan 0.000 0.460 351 P HA -0.200 nan 4.420 nan 0.000 0.215 351 P C 1.739 178.790 177.300 -0.414 0.000 1.163 351 P CA 1.958 65.021 63.100 -0.061 0.000 0.894 351 P CB 0.099 31.876 31.700 0.128 0.000 0.791 352 S N -3.148 112.123 115.700 -0.716 0.000 2.561 352 S HA -0.087 4.383 4.470 0.000 0.000 0.225 352 S C 1.709 176.205 174.600 -0.172 0.000 0.977 352 S CA 0.306 57.862 58.200 -1.072 0.000 0.926 352 S CB -1.170 61.598 63.200 -0.720 0.000 0.769 352 S HN -0.008 nan 8.310 nan 0.000 0.533 353 Y N 1.474 121.627 120.300 -0.245 0.000 2.286 353 Y HA 0.322 4.872 4.550 0.000 0.000 0.293 353 Y C 1.516 177.431 175.900 0.024 0.000 1.124 353 Y CA -0.570 57.474 58.100 -0.095 0.000 1.178 353 Y CB -0.550 37.856 38.460 -0.089 0.000 1.010 353 Y HN 0.198 nan 8.280 nan 0.000 0.536 354 L N 1.121 122.436 121.223 0.152 0.000 4.089 354 L HA -0.277 4.063 4.340 0.000 0.000 0.408 354 L C -0.335 176.628 176.870 0.155 0.000 1.184 354 L CA 1.020 55.918 54.840 0.096 0.000 0.947 354 L CB -2.325 39.730 42.059 -0.008 0.000 2.066 354 L HN 0.373 nan 8.230 nan 0.000 0.851 355 E N -1.158 119.185 120.200 0.239 0.000 2.380 355 E HA 0.612 4.962 4.350 0.000 0.000 0.281 355 E C -0.761 176.058 176.600 0.365 0.000 0.999 355 E CA -1.149 55.412 56.400 0.269 0.000 0.800 355 E CB 1.444 31.318 29.700 0.290 0.000 1.228 355 E HN 0.108 nan 8.360 nan 0.000 0.436 356 L N 1.812 123.202 121.223 0.279 0.000 2.417 356 L HA 0.369 4.709 4.340 0.000 0.000 0.268 356 L C -0.227 176.875 176.870 0.386 0.000 1.158 356 L CA -0.264 54.749 54.840 0.289 0.000 0.819 356 L CB 0.581 42.740 42.059 0.168 0.000 1.112 356 L HN 0.442 nan 8.230 nan 0.000 0.458 357 W N 2.986 124.396 121.300 0.182 0.000 2.844 357 W HA 0.527 5.187 4.660 0.000 0.000 0.340 357 W C -1.341 175.238 176.519 0.099 0.000 1.093 357 W CA -0.641 56.793 57.345 0.149 0.000 1.212 357 W CB 2.069 31.688 29.460 0.266 0.000 1.422 357 W HN 0.057 nan 8.180 nan 0.000 0.515 358 V N 4.932 124.684 119.914 -0.270 0.000 2.481 358 V HA 0.385 4.506 4.120 0.000 0.000 0.286 358 V C -0.639 175.312 176.094 -0.239 0.000 1.042 358 V CA -0.308 61.893 62.300 -0.165 0.000 0.928 358 V CB 1.254 32.911 31.823 -0.277 0.000 0.986 358 V HN 0.281 nan 8.190 nan 0.000 0.462 359 F N 3.270 123.202 119.950 -0.031 0.000 2.507 359 F HA 0.603 5.130 4.527 0.000 0.000 0.325 359 F C -0.363 175.441 175.800 0.006 0.000 1.116 359 F CA -0.569 57.464 58.000 0.055 0.000 0.930 359 F CB 1.579 40.603 39.000 0.041 0.000 1.146 359 F HN 0.341 nan 8.300 nan 0.000 0.447 360 Y N 0.827 121.331 120.300 0.339 0.000 2.387 360 Y HA 0.544 5.095 4.550 0.000 0.000 0.330 360 Y C 0.243 176.434 175.900 0.486 0.000 1.133 360 Y CA -0.598 57.737 58.100 0.391 0.000 1.152 360 Y CB 2.041 40.713 38.460 0.353 0.000 1.215 360 Y HN 0.406 nan 8.280 nan 0.000 0.466 361 T N 3.115 118.077 114.554 0.680 0.000 2.812 361 T HA 0.634 4.984 4.350 0.000 0.000 0.282 361 T C -1.057 174.054 174.700 0.685 0.000 0.990 361 T CA -0.660 61.827 62.100 0.645 0.000 0.960 361 T CB 1.011 70.277 68.868 0.663 0.000 0.948 361 T HN 0.309 nan 8.240 nan 0.000 0.438 362 V N 3.767 124.016 119.914 0.558 0.000 2.789 362 V HA 0.840 4.961 4.120 0.000 0.000 0.311 362 V C -1.180 175.161 176.094 0.411 0.000 1.073 362 V CA -1.045 61.474 62.300 0.365 0.000 0.921 362 V CB 1.745 33.705 31.823 0.228 0.000 1.009 362 V HN 1.044 nan 8.190 nan 0.000 0.426 363 W N 2.023 123.374 121.300 0.085 0.000 3.074 363 W HA 0.751 5.411 4.660 0.000 0.000 0.332 363 W C -1.151 175.373 176.519 0.008 0.000 1.253 363 W CA -1.195 56.168 57.345 0.030 0.000 1.180 363 W CB 1.085 30.559 29.460 0.023 0.000 1.445 363 W HN 0.322 nan 8.180 nan 0.000 0.573 364 K N 2.478 122.985 120.400 0.179 0.000 2.298 364 K HA 0.142 4.463 4.320 0.000 0.000 0.280 364 K C 0.164 176.816 176.600 0.086 0.000 1.032 364 K CA -0.687 55.622 56.287 0.036 0.000 0.958 364 K CB 1.039 33.557 32.500 0.030 0.000 0.978 364 K HN 0.355 nan 8.250 nan 0.000 0.472 365 K N 1.922 122.305 120.400 -0.030 0.000 2.401 365 K HA 0.043 4.363 4.320 0.000 0.000 0.278 365 K C -0.332 176.289 176.600 0.035 0.000 1.018 365 K CA -0.180 56.111 56.287 0.007 0.000 0.981 365 K CB 0.650 33.116 32.500 -0.056 0.000 0.933 365 K HN 0.752 nan 8.250 nan 0.000 0.477 366 A N 4.591 127.450 122.820 0.066 0.000 2.580 366 A HA -0.067 4.253 4.320 0.000 0.000 0.244 366 A C 1.032 178.625 177.584 0.015 0.000 1.045 366 A CA 0.478 52.541 52.037 0.044 0.000 0.761 366 A CB 0.117 19.145 19.000 0.046 0.000 0.962 366 A HN 0.970 nan 8.150 nan 0.000 0.512 367 K N 1.580 121.986 120.400 0.010 0.000 2.015 367 K HA -0.127 4.193 4.320 0.000 0.000 0.216 367 K C -0.873 175.724 176.600 -0.006 0.000 1.052 367 K CA 1.823 58.108 56.287 -0.002 0.000 0.937 367 K CB -1.373 31.130 32.500 0.004 0.000 0.719 367 K HN 0.794 nan 8.250 nan 0.000 0.446 368 P HA 0.000 nan 4.420 nan 0.000 0.216 368 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 368 P CB 0.000 31.701 31.700 0.001 0.000 0.726