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 3exg_1_C DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRXX DATA SEQUENCE XXXXXXRAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHXXXXXXXX XXXXTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.167 176.300 -0.222 0.000 1.140 0 M CA 0.000 55.210 55.300 -0.150 0.000 0.988 0 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 1 F N 0.936 120.881 119.950 -0.008 0.000 2.713 1 F HA 0.880 5.407 4.527 -0.000 0.000 0.311 1 F C 0.439 176.236 175.800 -0.005 0.000 1.141 1 F CA -0.960 57.036 58.000 -0.007 0.000 0.939 1 F CB 1.559 40.554 39.000 -0.008 0.000 1.325 1 F HN 1.482 nan 8.300 nan 0.000 0.453 2 A N 1.780 124.738 122.820 0.230 0.000 2.388 2 A HA 0.316 4.635 4.320 -0.000 0.000 0.257 2 A C 0.835 178.439 177.584 0.033 0.000 1.095 2 A CA -0.132 51.952 52.037 0.078 0.000 0.791 2 A CB 0.143 19.157 19.000 0.024 0.000 1.029 2 A HN 0.748 nan 8.150 nan 0.000 0.489 3 N N 0.537 119.255 118.700 0.030 0.000 2.376 3 N HA -0.016 4.724 4.740 -0.000 0.000 0.177 3 N C -0.210 175.301 175.510 0.003 0.000 1.024 3 N CA 1.399 54.459 53.050 0.016 0.000 0.893 3 N CB 0.124 38.623 38.487 0.019 0.000 0.980 3 N HN 0.915 nan 8.380 nan 0.000 0.439 4 D N -2.087 118.318 120.400 0.008 0.000 2.807 4 D HA 0.380 5.020 4.640 -0.000 0.000 0.279 4 D C -1.591 174.718 176.300 0.015 0.000 1.247 4 D CA -0.677 53.337 54.000 0.024 0.000 0.749 4 D CB 1.289 42.106 40.800 0.028 0.000 1.264 4 D HN -0.041 nan 8.370 nan 0.000 0.421 5 A N -0.186 122.658 122.820 0.041 0.000 2.593 5 A HA 0.722 5.042 4.320 -0.000 0.000 0.290 5 A C -1.148 176.362 177.584 -0.125 0.000 1.126 5 A CA -0.609 51.368 52.037 -0.099 0.000 0.695 5 A CB 2.037 20.911 19.000 -0.210 0.000 1.290 5 A HN 0.431 nan 8.150 nan 0.000 0.414 6 T N 1.050 115.394 114.554 -0.350 0.000 2.823 6 T HA 0.710 5.060 4.350 -0.000 0.000 0.279 6 T C -1.306 173.081 174.700 -0.521 0.000 0.998 6 T CA 0.246 62.208 62.100 -0.231 0.000 0.994 6 T CB 0.045 68.836 68.868 -0.128 0.000 0.960 6 T HN 0.347 nan 8.240 nan 0.000 0.448 7 F N 0.712 120.666 119.950 0.007 0.000 2.603 7 F HA 0.460 4.987 4.527 -0.000 0.000 0.317 7 F C 0.578 176.379 175.800 0.001 0.000 1.066 7 F CA -1.282 56.720 58.000 0.005 0.000 0.941 7 F CB 1.396 40.400 39.000 0.007 0.000 1.291 7 F HN 0.397 nan 8.300 nan 0.000 0.472 8 E N 2.845 123.165 120.200 0.199 0.000 2.301 8 E HA 0.494 4.844 4.350 -0.000 0.000 0.275 8 E C -0.643 176.017 176.600 0.100 0.000 1.030 8 E CA -0.484 55.981 56.400 0.109 0.000 0.852 8 E CB 1.570 31.311 29.700 0.067 0.000 1.060 8 E HN 0.517 nan 8.360 nan 0.000 0.401 9 I N -1.259 119.341 120.570 0.050 0.000 2.846 9 I HA 0.457 4.627 4.170 -0.000 0.000 0.307 9 I C -0.130 175.985 176.117 -0.004 0.000 1.053 9 I CA -1.178 60.132 61.300 0.016 0.000 1.050 9 I CB 1.802 39.801 38.000 -0.000 0.000 1.239 9 I HN 0.308 nan 8.210 nan 0.000 0.439 10 K N 3.495 123.884 120.400 -0.018 0.000 2.469 10 K HA 0.017 4.337 4.320 -0.000 0.000 0.274 10 K C -0.303 176.268 176.600 -0.048 0.000 0.983 10 K CA -0.012 56.257 56.287 -0.031 0.000 0.974 10 K CB 0.685 33.163 32.500 -0.037 0.000 0.913 10 K HN 0.844 nan 8.250 nan 0.000 0.493 11 K N 2.680 123.049 120.400 -0.052 0.000 2.172 11 K HA 0.215 4.535 4.320 -0.000 0.000 0.276 11 K C -0.841 175.704 176.600 -0.091 0.000 1.013 11 K CA -0.834 55.409 56.287 -0.073 0.000 0.913 11 K CB 0.928 33.391 32.500 -0.062 0.000 1.055 11 K HN 0.386 nan 8.250 nan 0.000 0.461 12 C N 3.260 122.488 119.300 -0.121 0.000 2.644 12 C HA 0.151 4.611 4.460 -0.000 0.000 0.417 12 C C 0.166 175.076 174.990 -0.132 0.000 1.304 12 C CA -0.702 58.230 59.018 -0.144 0.000 2.035 12 C CB -0.424 27.219 27.740 -0.162 0.000 2.673 12 C HN 0.817 nan 8.230 nan 0.000 0.602 13 D N 1.681 121.970 120.400 -0.184 0.000 2.399 13 D HA 0.261 4.901 4.640 -0.000 0.000 0.241 13 D C -0.388 175.894 176.300 -0.031 0.000 1.133 13 D CA 0.502 54.419 54.000 -0.138 0.000 0.890 13 D CB 0.724 41.358 40.800 -0.278 0.000 1.201 13 D HN 0.410 nan 8.370 nan 0.000 0.432 14 L N 1.629 122.934 121.223 0.137 0.000 2.346 14 L HA 0.291 4.631 4.340 -0.000 0.000 0.276 14 L C -0.375 176.696 176.870 0.336 0.000 1.006 14 L CA -0.839 54.119 54.840 0.198 0.000 0.817 14 L CB 1.793 43.906 42.059 0.089 0.000 1.272 14 L HN 0.379 nan 8.230 nan 0.000 0.421 15 H N 3.444 122.630 119.070 0.193 0.000 2.539 15 H HA 0.369 4.925 4.556 -0.000 0.000 0.332 15 H C 0.058 175.399 175.328 0.022 0.000 1.031 15 H CA -0.622 55.450 56.048 0.039 0.000 1.206 15 H CB 0.841 30.517 29.762 -0.143 0.000 1.446 15 H HN 0.525 nan 8.280 nan 0.000 0.496 16 R N 2.964 123.206 120.500 -0.430 0.000 3.516 16 R HA -0.143 4.197 4.340 -0.000 0.000 0.271 16 R C -1.211 175.051 176.300 -0.064 0.000 1.098 16 R CA 0.849 56.777 56.100 -0.286 0.000 0.732 16 R CB -1.414 28.644 30.300 -0.404 0.000 1.152 16 R HN 0.553 nan 8.270 nan 0.000 0.455 17 L N -0.941 120.287 121.223 0.009 0.000 2.408 17 L HA 0.270 4.610 4.340 -0.000 0.000 0.268 17 L C 1.049 177.966 176.870 0.078 0.000 0.986 17 L CA -0.723 54.167 54.840 0.084 0.000 0.820 17 L CB 2.013 44.155 42.059 0.138 0.000 1.303 17 L HN 0.052 nan 8.230 nan 0.000 0.411 18 E N 1.041 121.296 120.200 0.092 0.000 2.057 18 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 18 E C -0.199 176.443 176.600 0.070 0.000 0.969 18 E CA 0.545 56.986 56.400 0.069 0.000 0.812 18 E CB 0.507 30.243 29.700 0.059 0.000 0.777 18 E HN 0.654 nan 8.360 nan 0.000 0.455 19 E N -0.242 120.022 120.200 0.106 0.000 2.158 19 E HA 0.498 4.848 4.350 -0.000 0.000 0.271 19 E C -0.065 176.588 176.600 0.088 0.000 0.911 19 E CA -0.803 55.645 56.400 0.079 0.000 0.767 19 E CB 1.950 31.698 29.700 0.082 0.000 1.120 19 E HN 0.095 nan 8.360 nan 0.000 0.405 20 G N 2.779 111.500 108.800 -0.131 0.000 2.574 20 G HA2 0.476 4.436 3.960 -0.000 0.000 0.248 20 G HA3 0.476 4.436 3.960 -0.000 0.000 0.248 20 G C -2.290 172.085 174.900 -0.874 0.000 1.422 20 G CA -1.227 43.509 45.100 -0.606 0.000 1.051 20 G HN 0.566 nan 8.290 nan 0.000 0.560 21 P HA 0.355 nan 4.420 nan 0.000 0.279 21 P C -2.585 174.569 177.300 -0.243 0.000 1.252 21 P CA -1.393 61.333 63.100 -0.623 0.000 0.811 21 P CB 0.562 31.975 31.700 -0.477 0.000 1.035 22 P HA -0.047 nan 4.420 nan 0.000 0.267 22 P C 0.795 178.068 177.300 -0.045 0.000 1.201 22 P CA 0.109 63.184 63.100 -0.042 0.000 0.775 22 P CB 0.075 31.779 31.700 0.006 0.000 0.854 23 V N -1.766 118.132 119.914 -0.028 0.000 3.633 23 V HA 0.199 4.319 4.120 -0.000 0.000 0.283 23 V C 0.602 176.702 176.094 0.010 0.000 1.305 23 V CA 0.517 62.805 62.300 -0.019 0.000 1.153 23 V CB -0.658 31.153 31.823 -0.019 0.000 0.950 23 V HN 0.664 nan 8.190 nan 0.000 0.432 24 T N -0.461 114.106 114.554 0.022 0.000 2.952 24 T HA 0.606 4.956 4.350 -0.000 0.000 0.305 24 T C -0.632 174.106 174.700 0.063 0.000 1.064 24 T CA 0.421 62.549 62.100 0.047 0.000 1.008 24 T CB 2.270 71.156 68.868 0.031 0.000 1.078 24 T HN 0.491 nan 8.240 nan 0.000 0.459 25 T N 1.930 116.547 114.554 0.106 0.000 2.696 25 T HA 0.718 5.068 4.350 -0.000 0.000 0.291 25 T C -1.652 173.146 174.700 0.164 0.000 1.095 25 T CA -0.445 61.724 62.100 0.115 0.000 1.026 25 T CB 1.595 70.522 68.868 0.099 0.000 1.390 25 T HN 0.557 nan 8.240 nan 0.000 0.513 26 V N 3.106 123.110 119.914 0.150 0.000 2.380 26 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 26 V C -0.319 175.881 176.094 0.176 0.000 1.015 26 V CA -0.848 61.549 62.300 0.161 0.000 0.834 26 V CB 1.332 33.209 31.823 0.091 0.000 1.009 26 V HN 0.740 nan 8.190 nan 0.000 0.428 27 L N 5.720 127.097 121.223 0.257 0.000 2.278 27 L HA 0.435 4.775 4.340 -0.000 0.000 0.287 27 L C 0.707 177.656 176.870 0.131 0.000 1.072 27 L CA 0.150 55.099 54.840 0.182 0.000 0.819 27 L CB 1.619 43.760 42.059 0.136 0.000 1.176 27 L HN 0.812 nan 8.230 nan 0.000 0.435 28 T N 3.148 117.736 114.554 0.056 0.000 2.737 28 T HA 0.141 4.491 4.350 -0.000 0.000 0.296 28 T C 1.429 176.111 174.700 -0.030 0.000 0.922 28 T CA -0.325 61.783 62.100 0.014 0.000 1.079 28 T CB 0.591 69.453 68.868 -0.010 0.000 0.892 28 T HN 0.849 nan 8.240 nan 0.000 0.514 29 R N 3.416 123.902 120.500 -0.024 0.000 2.196 29 R HA -0.249 4.091 4.340 -0.000 0.000 0.259 29 R C 1.901 178.139 176.300 -0.104 0.000 1.154 29 R CA 2.423 58.480 56.100 -0.072 0.000 0.976 29 R CB -0.576 29.664 30.300 -0.099 0.000 0.888 29 R HN 0.771 nan 8.270 nan 0.000 0.453 30 E N 0.102 120.247 120.200 -0.091 0.000 2.072 30 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 30 E C 1.350 177.853 176.600 -0.163 0.000 0.985 30 E CA 1.435 57.775 56.400 -0.100 0.000 0.801 30 E CB -0.177 29.483 29.700 -0.067 0.000 0.750 30 E HN 0.449 nan 8.360 nan 0.000 0.452 31 D N -0.248 120.023 120.400 -0.215 0.000 2.087 31 D HA -0.126 4.514 4.640 -0.000 0.000 0.192 31 D C 1.777 177.680 176.300 -0.662 0.000 0.993 31 D CA 1.565 55.302 54.000 -0.438 0.000 0.828 31 D CB -0.659 39.897 40.800 -0.408 0.000 0.968 31 D HN 0.309 nan 8.370 nan 0.000 0.448 32 G N 0.126 108.668 108.800 -0.429 0.000 2.653 32 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.212 32 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.212 32 G C 1.455 176.296 174.900 -0.098 0.000 1.138 32 G CA 0.098 45.067 45.100 -0.219 0.000 0.782 32 G HN 0.187 nan 8.290 nan 0.000 0.535 33 L N -0.253 120.885 121.223 -0.141 0.000 2.270 33 L HA 0.295 4.635 4.340 -0.000 0.000 0.210 33 L C 2.506 179.376 176.870 -0.001 0.000 1.104 33 L CA 1.352 56.159 54.840 -0.055 0.000 0.804 33 L CB -0.107 41.906 42.059 -0.077 0.000 0.937 33 L HN 0.183 nan 8.230 nan 0.000 0.450 34 K N -2.066 118.273 120.400 -0.102 0.000 2.166 34 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 34 K C 1.990 178.631 176.600 0.070 0.000 1.052 34 K CA 0.713 56.970 56.287 -0.050 0.000 0.969 34 K CB -0.018 32.401 32.500 -0.134 0.000 0.761 34 K HN 0.151 nan 8.250 nan 0.000 0.459 35 Y N -0.220 120.099 120.300 0.032 0.000 2.274 35 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 35 Y C 2.154 178.076 175.900 0.037 0.000 1.145 35 Y CA 0.538 58.647 58.100 0.016 0.000 1.203 35 Y CB -1.115 37.344 38.460 -0.001 0.000 0.984 35 Y HN 0.155 nan 8.280 nan 0.000 0.533 36 Y N 1.333 121.701 120.300 0.113 0.000 2.060 36 Y HA -0.280 4.270 4.550 -0.000 0.000 0.276 36 Y C 2.933 178.864 175.900 0.051 0.000 1.127 36 Y CA 2.429 60.561 58.100 0.054 0.000 1.104 36 Y CB -0.556 37.911 38.460 0.013 0.000 0.983 36 Y HN 0.036 nan 8.280 nan 0.000 0.483 37 R N 0.165 120.762 120.500 0.161 0.000 2.119 37 R HA -0.251 4.089 4.340 -0.000 0.000 0.246 37 R C 2.097 178.409 176.300 0.020 0.000 1.146 37 R CA 2.265 58.411 56.100 0.076 0.000 0.962 37 R CB -0.513 29.862 30.300 0.125 0.000 0.863 37 R HN 0.463 nan 8.270 nan 0.000 0.442 38 M N 0.432 120.086 119.600 0.089 0.000 2.126 38 M HA -0.219 4.261 4.480 -0.000 0.000 0.259 38 M C 2.588 178.907 176.300 0.032 0.000 1.073 38 M CA 2.222 57.618 55.300 0.160 0.000 1.103 38 M CB -0.393 32.307 32.600 0.166 0.000 1.284 38 M HN 0.216 nan 8.290 nan 0.000 0.420 39 M N -0.426 119.147 119.600 -0.044 0.000 2.128 39 M HA -0.312 4.168 4.480 -0.000 0.000 0.253 39 M C 2.250 178.433 176.300 -0.196 0.000 1.079 39 M CA 1.783 57.007 55.300 -0.126 0.000 1.082 39 M CB -0.922 31.588 32.600 -0.151 0.000 1.335 39 M HN 0.375 nan 8.290 nan 0.000 0.401 40 Q N -0.164 119.451 119.800 -0.308 0.000 2.079 40 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 40 Q C 2.017 177.886 176.000 -0.218 0.000 0.974 40 Q CA 1.898 57.500 55.803 -0.335 0.000 0.840 40 Q CB -0.429 28.015 28.738 -0.492 0.000 0.898 40 Q HN 0.533 nan 8.270 nan 0.000 0.430 41 T N 0.790 115.223 114.554 -0.202 0.000 2.665 41 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 41 T C 1.991 176.485 174.700 -0.344 0.000 1.035 41 T CA 1.676 63.604 62.100 -0.286 0.000 1.151 41 T CB -0.374 68.263 68.868 -0.384 0.000 0.862 41 T HN 0.071 nan 8.240 nan 0.000 0.438 42 V N 1.781 121.527 119.914 -0.280 0.000 2.392 42 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 42 V C 2.599 178.597 176.094 -0.159 0.000 1.059 42 V CA 1.914 64.082 62.300 -0.220 0.000 1.051 42 V CB -0.630 31.116 31.823 -0.127 0.000 0.658 42 V HN 0.318 nan 8.190 nan 0.000 0.455 43 R N 0.922 121.341 120.500 -0.136 0.000 2.075 43 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 43 R C 2.207 178.455 176.300 -0.086 0.000 1.126 43 R CA 1.496 57.546 56.100 -0.084 0.000 0.963 43 R CB -0.404 29.856 30.300 -0.066 0.000 0.858 43 R HN 0.315 nan 8.270 nan 0.000 0.435 44 R N 0.216 120.648 120.500 -0.113 0.000 2.236 44 R HA -0.002 4.338 4.340 -0.000 0.000 0.208 44 R C 2.010 178.243 176.300 -0.112 0.000 1.036 44 R CA 1.212 57.253 56.100 -0.098 0.000 1.001 44 R CB -0.698 29.543 30.300 -0.098 0.000 0.896 44 R HN 0.442 nan 8.270 nan 0.000 0.464 45 M N 0.546 120.057 119.600 -0.149 0.000 2.299 45 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 45 M C 1.319 177.543 176.300 -0.126 0.000 1.095 45 M CA 1.420 56.627 55.300 -0.156 0.000 1.165 45 M CB 0.140 32.608 32.600 -0.220 0.000 1.349 45 M HN -0.148 nan 8.290 nan 0.000 0.446 46 E N 1.073 121.206 120.200 -0.112 0.000 2.118 46 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 46 E C 2.097 178.617 176.600 -0.133 0.000 0.992 46 E CA 1.307 57.648 56.400 -0.097 0.000 0.804 46 E CB -0.558 29.097 29.700 -0.075 0.000 0.741 46 E HN 0.577 nan 8.360 nan 0.000 0.458 47 L N 0.550 121.710 121.223 -0.105 0.000 2.141 47 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 47 L C 2.471 179.307 176.870 -0.056 0.000 1.094 47 L CA 0.943 55.734 54.840 -0.081 0.000 0.763 47 L CB -0.322 41.715 42.059 -0.036 0.000 0.908 47 L HN 0.056 nan 8.230 nan 0.000 0.437 48 K N 0.910 121.274 120.400 -0.060 0.000 2.025 48 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 48 K C 2.030 178.609 176.600 -0.036 0.000 1.049 48 K CA 1.594 57.856 56.287 -0.042 0.000 0.933 48 K CB -0.364 32.105 32.500 -0.052 0.000 0.714 48 K HN 0.157 nan 8.250 nan 0.000 0.438 49 A N 0.954 123.735 122.820 -0.065 0.000 1.865 49 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 49 A C 2.083 179.659 177.584 -0.013 0.000 1.191 49 A CA 2.329 54.330 52.037 -0.060 0.000 0.623 49 A CB -1.235 17.689 19.000 -0.126 0.000 0.826 49 A HN 0.622 nan 8.150 nan 0.000 0.444 50 D N -1.145 119.224 120.400 -0.053 0.000 2.182 50 D HA -0.229 4.411 4.640 -0.000 0.000 0.201 50 D C 2.028 178.389 176.300 0.100 0.000 0.986 50 D CA 1.702 55.696 54.000 -0.010 0.000 0.847 50 D CB -0.182 40.562 40.800 -0.092 0.000 0.942 50 D HN 0.605 nan 8.370 nan 0.000 0.467 51 Q N -0.422 119.413 119.800 0.058 0.000 2.245 51 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 51 Q C 2.176 178.217 176.000 0.067 0.000 0.955 51 Q CA 0.390 56.231 55.803 0.064 0.000 0.870 51 Q CB 0.068 28.826 28.738 0.034 0.000 0.945 51 Q HN 0.408 nan 8.270 nan 0.000 0.461 52 L N -0.240 121.023 121.223 0.068 0.000 2.156 52 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 52 L C 2.188 179.118 176.870 0.099 0.000 1.095 52 L CA 0.894 55.770 54.840 0.060 0.000 0.770 52 L CB -0.370 41.713 42.059 0.040 0.000 0.914 52 L HN 0.308 nan 8.230 nan 0.000 0.439 53 Y N 0.791 121.084 120.300 -0.012 0.000 2.243 53 Y HA -0.148 4.402 4.550 -0.000 0.000 0.293 53 Y C 2.572 178.471 175.900 -0.001 0.000 1.124 53 Y CA 1.354 59.450 58.100 -0.007 0.000 1.159 53 Y CB 0.153 38.613 38.460 0.000 0.000 1.008 53 Y HN -0.076 nan 8.280 nan 0.000 0.527 54 K N 0.048 120.534 120.400 0.143 0.000 2.209 54 K HA -0.208 4.112 4.320 -0.000 0.000 0.204 54 K C 1.896 178.482 176.600 -0.024 0.000 1.048 54 K CA 1.606 57.918 56.287 0.042 0.000 0.940 54 K CB -0.112 32.446 32.500 0.097 0.000 0.729 54 K HN 0.536 nan 8.250 nan 0.000 0.451 55 Q N -0.002 119.792 119.800 -0.009 0.000 2.311 55 Q HA -0.026 4.314 4.340 -0.000 0.000 0.203 55 Q C 0.112 176.076 176.000 -0.060 0.000 0.954 55 Q CA 0.532 56.320 55.803 -0.025 0.000 0.885 55 Q CB 0.410 29.144 28.738 -0.007 0.000 0.963 55 Q HN 0.097 nan 8.270 nan 0.000 0.471 56 K N -1.200 119.139 120.400 -0.102 0.000 3.493 56 K HA -0.150 4.170 4.320 -0.000 0.000 0.295 56 K C 0.632 177.183 176.600 -0.081 0.000 1.356 56 K CA 0.646 56.851 56.287 -0.136 0.000 0.942 56 K CB -1.537 30.892 32.500 -0.117 0.000 1.365 56 K HN 0.225 nan 8.250 nan 0.000 0.472 57 I N 0.451 120.997 120.570 -0.040 0.000 3.001 57 I HA 0.035 4.205 4.170 -0.000 0.000 0.268 57 I C 1.273 177.391 176.117 0.001 0.000 1.267 57 I CA 0.851 62.139 61.300 -0.021 0.000 1.472 57 I CB -0.595 37.398 38.000 -0.011 0.000 1.089 57 I HN 0.113 nan 8.210 nan 0.000 0.468 58 I N 1.297 121.883 120.570 0.026 0.000 2.562 58 I HA 0.382 4.552 4.170 -0.000 0.000 0.301 58 I C 0.293 176.440 176.117 0.050 0.000 1.003 58 I CA -0.554 60.803 61.300 0.095 0.000 1.127 58 I CB 1.875 40.019 38.000 0.240 0.000 1.304 58 I HN -0.038 nan 8.210 nan 0.000 0.446 59 R N 2.594 123.132 120.500 0.063 0.000 2.888 59 R HA 0.658 4.998 4.340 -0.000 0.000 0.266 59 R C 0.299 176.608 176.300 0.017 0.000 1.020 59 R CA -0.304 55.787 56.100 -0.015 0.000 0.963 59 R CB 1.795 32.071 30.300 -0.040 0.000 1.197 59 R HN 0.858 nan 8.270 nan 0.000 0.481 60 G N 1.397 110.138 108.800 -0.098 0.000 2.622 60 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.307 60 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.307 60 G C -0.484 174.325 174.900 -0.152 0.000 1.226 60 G CA 0.225 45.152 45.100 -0.288 0.000 0.997 60 G HN 0.384 nan 8.290 nan 0.000 0.551 61 F N 0.539 120.526 119.950 0.063 0.000 2.412 61 F HA 0.566 5.093 4.527 -0.000 0.000 0.348 61 F C 0.989 176.697 175.800 -0.154 0.000 1.102 61 F CA -0.547 57.401 58.000 -0.087 0.000 1.196 61 F CB 1.447 40.410 39.000 -0.062 0.000 1.144 61 F HN 0.542 nan 8.300 nan 0.000 0.541 62 C N 4.126 123.259 119.300 -0.278 0.000 3.362 62 C HA 0.393 4.853 4.460 -0.000 0.000 0.276 62 C C -0.870 173.888 174.990 -0.387 0.000 1.102 62 C CA -0.606 58.183 59.018 -0.381 0.000 1.361 62 C CB -1.567 25.647 27.740 -0.877 0.000 1.822 62 C HN 0.801 nan 8.230 nan 0.000 0.538 63 H N 3.626 122.685 119.070 -0.019 0.000 2.652 63 H HA 0.524 5.080 4.556 -0.000 0.000 0.298 63 H C -0.056 175.217 175.328 -0.091 0.000 1.076 63 H CA 0.139 56.159 56.048 -0.047 0.000 1.360 63 H CB 0.677 30.459 29.762 0.034 0.000 1.421 63 H HN 0.531 nan 8.280 nan 0.000 0.464 64 L N 2.798 124.059 121.223 0.062 0.000 2.343 64 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 64 L C 0.595 177.478 176.870 0.022 0.000 1.056 64 L CA -0.795 54.057 54.840 0.020 0.000 0.804 64 L CB 1.311 43.300 42.059 -0.115 0.000 1.203 64 L HN 0.827 nan 8.230 nan 0.000 0.440 65 C N -2.146 117.149 119.300 -0.010 0.000 2.863 65 C HA 0.239 4.699 4.460 -0.000 0.000 0.284 65 C C 0.362 175.314 174.990 -0.063 0.000 1.426 65 C CA -0.859 58.132 59.018 -0.046 0.000 1.782 65 C CB -1.330 26.362 27.740 -0.081 0.000 2.554 65 C HN 0.784 nan 8.230 nan 0.000 0.566 66 D N 0.728 121.120 120.400 -0.013 0.000 2.389 66 D HA 0.417 5.057 4.640 -0.000 0.000 0.247 66 D C 1.205 177.403 176.300 -0.170 0.000 1.128 66 D CA 0.871 54.881 54.000 0.017 0.000 0.884 66 D CB 1.202 42.098 40.800 0.159 0.000 1.194 66 D HN 0.890 nan 8.370 nan 0.000 0.441 67 G N 2.869 111.516 108.800 -0.255 0.000 2.259 67 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 67 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 67 G C 0.746 175.493 174.900 -0.254 0.000 1.001 67 G CA 0.157 44.917 45.100 -0.565 0.000 0.627 67 G HN 0.540 nan 8.290 nan 0.000 0.501 68 Q N 0.110 119.796 119.800 -0.189 0.000 2.247 68 Q HA 0.327 4.667 4.340 -0.000 0.000 0.204 68 Q C 1.513 177.417 176.000 -0.160 0.000 0.872 68 Q CA 0.363 56.076 55.803 -0.151 0.000 0.951 68 Q CB 0.322 28.980 28.738 -0.134 0.000 1.099 68 Q HN 0.566 nan 8.270 nan 0.000 0.501 69 E N 1.257 121.370 120.200 -0.147 0.000 2.333 69 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 69 E C 1.714 178.218 176.600 -0.160 0.000 1.007 69 E CA 1.129 57.433 56.400 -0.160 0.000 0.845 69 E CB -0.065 29.561 29.700 -0.122 0.000 0.766 69 E HN 0.410 nan 8.360 nan 0.000 0.507 70 A N -0.118 122.622 122.820 -0.134 0.000 2.016 70 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 70 A C 2.154 179.653 177.584 -0.141 0.000 1.162 70 A CA 0.748 52.707 52.037 -0.130 0.000 0.662 70 A CB -0.549 18.391 19.000 -0.101 0.000 0.812 70 A HN 0.380 nan 8.150 nan 0.000 0.450 71 C N -0.634 118.586 119.300 -0.133 0.000 2.473 71 C HA -0.156 4.304 4.460 -0.000 0.000 0.279 71 C C 3.060 177.976 174.990 -0.123 0.000 1.250 71 C CA 0.868 59.828 59.018 -0.097 0.000 1.713 71 C CB -1.499 26.208 27.740 -0.055 0.000 2.066 71 C HN 0.858 nan 8.230 nan 0.000 0.474 72 C N 0.373 119.486 119.300 -0.311 0.000 2.435 72 C HA 0.038 4.498 4.460 -0.000 0.000 0.279 72 C C 2.458 177.283 174.990 -0.275 0.000 1.321 72 C CA 0.738 59.440 59.018 -0.528 0.000 1.752 72 C CB -1.710 25.264 27.740 -1.277 0.000 1.959 72 C HN 0.435 nan 8.230 nan 0.000 0.500 73 V N 2.068 121.845 119.914 -0.227 0.000 2.535 73 V HA 0.112 4.232 4.120 -0.000 0.000 0.246 73 V C 2.993 178.946 176.094 -0.235 0.000 1.045 73 V CA 2.010 64.199 62.300 -0.184 0.000 1.058 73 V CB -1.546 30.189 31.823 -0.148 0.000 0.689 73 V HN 0.636 nan 8.190 nan 0.000 0.461 74 G N 0.251 108.914 108.800 -0.228 0.000 2.422 74 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 74 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 74 G C 1.484 176.298 174.900 -0.144 0.000 1.146 74 G CA 0.720 45.680 45.100 -0.233 0.000 0.769 74 G HN 0.331 nan 8.290 nan 0.000 0.547 75 L N 0.654 121.834 121.223 -0.071 0.000 2.027 75 L HA 0.047 4.387 4.340 -0.000 0.000 0.206 75 L C 2.586 179.451 176.870 -0.008 0.000 1.074 75 L CA 1.673 56.513 54.840 0.000 0.000 0.745 75 L CB -1.077 41.043 42.059 0.103 0.000 0.898 75 L HN 0.240 nan 8.230 nan 0.000 0.433 76 E N -0.552 119.632 120.200 -0.027 0.000 2.333 76 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 76 E C 2.039 178.627 176.600 -0.020 0.000 1.007 76 E CA 0.978 57.363 56.400 -0.025 0.000 0.845 76 E CB -0.013 29.655 29.700 -0.053 0.000 0.766 76 E HN 0.404 nan 8.360 nan 0.000 0.507 77 A N -0.693 122.089 122.820 -0.063 0.000 2.072 77 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 77 A C 1.985 179.576 177.584 0.011 0.000 1.156 77 A CA 0.983 53.001 52.037 -0.032 0.000 0.701 77 A CB -0.091 18.748 19.000 -0.268 0.000 0.816 77 A HN 0.278 nan 8.150 nan 0.000 0.458 78 G N -0.218 108.581 108.800 -0.003 0.000 3.453 78 G HA2 0.476 4.436 3.960 -0.000 0.000 0.263 78 G HA3 0.476 4.436 3.960 -0.000 0.000 0.263 78 G C 0.247 175.165 174.900 0.030 0.000 1.060 78 G CA 0.341 45.455 45.100 0.024 0.000 0.793 78 G HN 0.584 nan 8.290 nan 0.000 0.532 79 I N -3.615 116.969 120.570 0.025 0.000 3.145 79 I HA 0.549 4.719 4.170 -0.000 0.000 0.313 79 I C -0.698 175.431 176.117 0.020 0.000 1.122 79 I CA -1.527 59.789 61.300 0.027 0.000 0.987 79 I CB 1.522 39.540 38.000 0.029 0.000 1.236 79 I HN -0.208 nan 8.210 nan 0.000 0.453 80 N N 2.491 121.201 118.700 0.017 0.000 2.347 80 N HA 0.277 5.017 4.740 -0.000 0.000 0.253 80 N C -1.799 173.702 175.510 -0.015 0.000 1.274 80 N CA -1.085 51.968 53.050 0.005 0.000 0.941 80 N CB 0.290 38.783 38.487 0.009 0.000 1.200 80 N HN 0.539 nan 8.380 nan 0.000 0.514 81 P HA -0.133 nan 4.420 nan 0.000 0.222 81 P C 0.703 177.960 177.300 -0.071 0.000 1.147 81 P CA 1.434 64.506 63.100 -0.047 0.000 0.790 81 P CB -0.060 31.616 31.700 -0.040 0.000 0.780 82 T N -5.128 109.391 114.554 -0.058 0.000 3.069 82 T HA 0.117 4.466 4.350 -0.000 0.000 0.252 82 T C 0.498 175.121 174.700 -0.128 0.000 1.053 82 T CA -0.394 61.658 62.100 -0.080 0.000 0.964 82 T CB -0.220 68.640 68.868 -0.015 0.000 1.005 82 T HN -0.081 nan 8.240 nan 0.000 0.532 83 D N 1.471 121.816 120.400 -0.091 0.000 2.451 83 D HA 0.284 4.924 4.640 -0.000 0.000 0.259 83 D C 0.030 176.213 176.300 -0.196 0.000 1.201 83 D CA -0.248 53.744 54.000 -0.013 0.000 1.028 83 D CB 0.585 41.426 40.800 0.068 0.000 1.095 83 D HN 0.412 nan 8.370 nan 0.000 0.539 84 H N -0.176 118.963 119.070 0.115 0.000 2.538 84 H HA 0.535 5.091 4.556 -0.000 0.000 0.353 84 H C -0.806 174.624 175.328 0.170 0.000 1.109 84 H CA -0.742 55.428 56.048 0.203 0.000 1.192 84 H CB 2.428 32.360 29.762 0.283 0.000 1.555 84 H HN 0.106 nan 8.280 nan 0.000 0.518 85 L N 4.001 125.409 121.223 0.309 0.000 2.410 85 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 85 L C -1.520 175.488 176.870 0.229 0.000 0.983 85 L CA -0.582 54.390 54.840 0.221 0.000 0.822 85 L CB 1.895 44.063 42.059 0.182 0.000 1.285 85 L HN 0.648 nan 8.230 nan 0.000 0.409 86 I N 3.788 124.400 120.570 0.070 0.000 2.582 86 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 86 I C -0.771 175.256 176.117 -0.151 0.000 1.066 86 I CA 0.123 61.387 61.300 -0.061 0.000 1.053 86 I CB 2.280 40.276 38.000 -0.007 0.000 1.241 86 I HN 0.770 nan 8.210 nan 0.000 0.421 87 T N 3.972 118.392 114.554 -0.224 0.000 2.604 87 T HA 0.822 5.172 4.350 -0.000 0.000 0.267 87 T C 0.073 174.637 174.700 -0.228 0.000 0.923 87 T CA 0.315 62.260 62.100 -0.258 0.000 1.077 87 T CB 1.495 70.111 68.868 -0.420 0.000 1.392 87 T HN 0.718 nan 8.240 nan 0.000 0.531 88 A N -0.143 122.505 122.820 -0.287 0.000 3.748 88 A HA 0.538 4.858 4.320 -0.000 0.000 0.180 88 A C 0.825 178.204 177.584 -0.342 0.000 1.758 88 A CA 0.434 52.264 52.037 -0.345 0.000 1.736 88 A CB -0.870 17.805 19.000 -0.542 0.000 1.559 88 A HN 0.997 nan 8.150 nan 0.000 0.575 89 Y N -1.520 118.640 120.300 -0.233 0.000 2.458 89 Y HA 0.493 5.043 4.550 -0.000 0.000 0.256 89 Y C 1.113 176.865 175.900 -0.245 0.000 1.159 89 Y CA -0.026 57.914 58.100 -0.267 0.000 1.261 89 Y CB -0.163 38.063 38.460 -0.390 0.000 1.119 89 Y HN 0.275 nan 8.280 nan 0.000 0.524 90 R N 1.613 121.959 120.500 -0.256 0.000 3.956 90 R HA 0.604 4.944 4.340 -0.000 0.000 0.237 90 R C -0.069 176.186 176.300 -0.076 0.000 1.552 90 R CA 0.155 56.167 56.100 -0.145 0.000 1.529 90 R CB -0.336 29.868 30.300 -0.161 0.000 1.376 90 R HN 0.361 nan 8.270 nan 0.000 0.733 91 A N 1.068 123.828 122.820 -0.100 0.000 2.606 91 A HA 0.181 4.501 4.320 -0.000 0.000 0.290 91 A C 0.344 178.051 177.584 0.205 0.000 1.174 91 A CA -0.365 51.782 52.037 0.184 0.000 0.958 91 A CB -0.119 19.043 19.000 0.270 0.000 1.194 91 A HN 0.759 nan 8.150 nan 0.000 0.526 92 H N -0.544 118.600 119.070 0.124 0.000 2.307 92 H HA -0.057 4.499 4.556 -0.000 0.000 0.303 92 H C 2.452 177.776 175.328 -0.007 0.000 1.073 92 H CA 0.950 57.030 56.048 0.052 0.000 1.338 92 H CB 0.151 29.919 29.762 0.011 0.000 1.389 92 H HN 0.506 nan 8.280 nan 0.000 0.503 93 G N 0.688 109.494 108.800 0.011 0.000 2.476 93 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 93 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 93 G C 1.197 175.945 174.900 -0.252 0.000 1.164 93 G CA 1.251 46.236 45.100 -0.190 0.000 0.768 93 G HN 0.233 nan 8.290 nan 0.000 0.560 94 F N 1.177 121.038 119.950 -0.147 0.000 2.084 94 F HA -0.012 4.515 4.527 -0.000 0.000 0.296 94 F C 3.145 178.552 175.800 -0.655 0.000 1.111 94 F CA 1.587 59.355 58.000 -0.387 0.000 1.224 94 F CB -1.155 37.598 39.000 -0.412 0.000 0.991 94 F HN 0.017 nan 8.300 nan 0.000 0.471 95 T N 0.892 115.170 114.554 -0.461 0.000 2.653 95 T HA -0.324 4.026 4.350 -0.000 0.000 0.267 95 T C 1.666 176.291 174.700 -0.125 0.000 1.037 95 T CA 2.037 63.941 62.100 -0.326 0.000 1.159 95 T CB -0.831 68.071 68.868 0.056 0.000 0.859 95 T HN 0.250 nan 8.240 nan 0.000 0.449 96 F N 2.413 122.268 119.950 -0.159 0.000 2.039 96 F HA -0.112 4.415 4.527 -0.000 0.000 0.294 96 F C 2.711 178.430 175.800 -0.136 0.000 1.130 96 F CA 1.913 59.841 58.000 -0.121 0.000 1.189 96 F CB -1.230 37.707 39.000 -0.105 0.000 0.983 96 F HN 0.235 nan 8.300 nan 0.000 0.471 97 T N -1.321 113.028 114.554 -0.343 0.000 2.969 97 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 97 T C 1.816 176.305 174.700 -0.351 0.000 1.127 97 T CA 1.010 62.850 62.100 -0.432 0.000 1.102 97 T CB -0.535 68.196 68.868 -0.229 0.000 0.855 97 T HN 0.266 nan 8.240 nan 0.000 0.536 98 R N 0.065 120.370 120.500 -0.325 0.000 2.362 98 R HA 0.344 4.683 4.340 -0.000 0.000 0.227 98 R C 1.749 177.930 176.300 -0.197 0.000 0.905 98 R CA 0.674 56.625 56.100 -0.248 0.000 1.067 98 R CB 0.548 30.665 30.300 -0.306 0.000 1.078 98 R HN 0.644 nan 8.270 nan 0.000 0.516 99 G N 0.329 108.982 108.800 -0.245 0.000 2.617 99 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.197 99 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.197 99 G C -0.237 174.605 174.900 -0.097 0.000 1.017 99 G CA -0.699 44.302 45.100 -0.164 0.000 0.713 99 G HN 0.101 nan 8.290 nan 0.000 0.481 100 L N 3.372 124.570 121.223 -0.043 0.000 2.455 100 L HA 0.491 4.831 4.340 -0.000 0.000 0.272 100 L C 1.527 178.482 176.870 0.141 0.000 1.174 100 L CA 0.707 55.578 54.840 0.051 0.000 0.869 100 L CB 1.098 43.209 42.059 0.087 0.000 1.130 100 L HN 0.558 nan 8.230 nan 0.000 0.474 101 S N 2.120 117.883 115.700 0.105 0.000 2.579 101 S HA 0.122 4.592 4.470 -0.000 0.000 0.275 101 S C 1.357 176.021 174.600 0.107 0.000 1.345 101 S CA -0.839 57.434 58.200 0.122 0.000 1.031 101 S CB 0.886 64.096 63.200 0.017 0.000 0.892 101 S HN 0.352 nan 8.310 nan 0.000 0.529 102 V N 2.564 122.508 119.914 0.049 0.000 2.392 102 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 102 V C 2.859 178.945 176.094 -0.014 0.000 1.059 102 V CA 2.176 64.445 62.300 -0.053 0.000 1.051 102 V CB -1.072 30.653 31.823 -0.163 0.000 0.658 102 V HN 0.839 nan 8.190 nan 0.000 0.455 103 R N 0.239 120.726 120.500 -0.022 0.000 2.094 103 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 103 R C 2.310 178.680 176.300 0.117 0.000 1.137 103 R CA 2.205 58.304 56.100 -0.001 0.000 0.943 103 R CB -0.299 29.826 30.300 -0.292 0.000 0.850 103 R HN 0.692 nan 8.270 nan 0.000 0.433 104 E N -0.281 119.960 120.200 0.069 0.000 2.274 104 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 104 E C 1.888 178.558 176.600 0.117 0.000 0.996 104 E CA 0.789 57.267 56.400 0.130 0.000 0.840 104 E CB 0.017 29.775 29.700 0.096 0.000 0.772 104 E HN 0.406 nan 8.360 nan 0.000 0.491 105 I N 0.987 121.606 120.570 0.081 0.000 2.233 105 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 105 I C 2.368 178.490 176.117 0.009 0.000 1.093 105 I CA 0.874 62.204 61.300 0.049 0.000 1.380 105 I CB -0.160 37.852 38.000 0.020 0.000 1.067 105 I HN 0.113 nan 8.210 nan 0.000 0.413 106 L N 0.720 121.951 121.223 0.013 0.000 1.994 106 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 106 L C 2.894 179.793 176.870 0.048 0.000 1.071 106 L CA 1.544 56.387 54.840 0.006 0.000 0.745 106 L CB -0.697 41.373 42.059 0.019 0.000 0.892 106 L HN 0.244 nan 8.230 nan 0.000 0.431 107 A N -0.278 122.616 122.820 0.122 0.000 1.978 107 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 107 A C 2.120 179.747 177.584 0.072 0.000 1.170 107 A CA 2.007 54.104 52.037 0.101 0.000 0.636 107 A CB -0.462 18.666 19.000 0.214 0.000 0.810 107 A HN 0.418 nan 8.150 nan 0.000 0.448 108 E N 0.071 120.325 120.200 0.090 0.000 2.204 108 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 108 E C 1.784 178.427 176.600 0.073 0.000 0.989 108 E CA 0.879 57.333 56.400 0.090 0.000 0.824 108 E CB -0.315 29.456 29.700 0.118 0.000 0.756 108 E HN 0.644 nan 8.360 nan 0.000 0.477 109 L N -0.025 121.224 121.223 0.043 0.000 2.072 109 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 109 L C 2.318 179.214 176.870 0.044 0.000 1.079 109 L CA 1.641 56.504 54.840 0.038 0.000 0.752 109 L CB -0.803 41.243 42.059 -0.022 0.000 0.906 109 L HN 0.265 nan 8.230 nan 0.000 0.436 110 T N -2.713 111.855 114.554 0.024 0.000 3.194 110 T HA 0.190 4.540 4.350 -0.000 0.000 0.251 110 T C 1.228 175.928 174.700 0.001 0.000 1.132 110 T CA 0.327 62.433 62.100 0.010 0.000 1.028 110 T CB -0.099 68.763 68.868 -0.010 0.000 0.976 110 T HN 0.486 nan 8.240 nan 0.000 0.535 111 G N 2.128 110.938 108.800 0.017 0.000 2.324 111 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.292 111 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.292 111 G C -0.213 174.682 174.900 -0.008 0.000 1.079 111 G CA -0.526 44.583 45.100 0.014 0.000 1.026 111 G HN 0.615 nan 8.290 nan 0.000 0.506 112 R N -0.390 120.102 120.500 -0.014 0.000 2.892 112 R HA 0.469 4.809 4.340 -0.000 0.000 0.265 112 R C 1.601 177.888 176.300 -0.022 0.000 1.025 112 R CA -0.520 55.550 56.100 -0.049 0.000 0.982 112 R CB 0.747 30.977 30.300 -0.117 0.000 1.185 112 R HN 0.422 nan 8.270 nan 0.000 0.484 113 K N 0.006 120.385 120.400 -0.034 0.000 2.152 113 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 113 K C 1.370 178.000 176.600 0.050 0.000 1.048 113 K CA 1.961 58.251 56.287 0.004 0.000 0.933 113 K CB -0.233 32.264 32.500 -0.006 0.000 0.721 113 K HN 0.679 nan 8.250 nan 0.000 0.447 114 G N 1.629 110.452 108.800 0.039 0.000 2.848 114 G HA2 0.074 4.034 3.960 -0.000 0.000 0.208 114 G HA3 0.074 4.034 3.960 -0.000 0.000 0.208 114 G C 0.671 175.729 174.900 0.264 0.000 1.152 114 G CA 0.131 45.357 45.100 0.210 0.000 0.789 114 G HN 0.462 nan 8.290 nan 0.000 0.531 115 G N -0.558 108.331 108.800 0.148 0.000 2.699 115 G HA2 0.158 4.118 3.960 -0.000 0.000 0.246 115 G HA3 0.158 4.118 3.960 -0.000 0.000 0.246 115 G C 1.438 176.423 174.900 0.142 0.000 1.219 115 G CA 0.269 45.455 45.100 0.144 0.000 0.866 115 G HN 0.550 nan 8.290 nan 0.000 0.572 116 C N -1.170 118.213 119.300 0.138 0.000 2.448 116 C HA 0.451 4.911 4.460 -0.000 0.000 0.280 116 C C 2.159 177.222 174.990 0.122 0.000 1.398 116 C CA 0.491 59.587 59.018 0.129 0.000 1.774 116 C CB -0.944 26.879 27.740 0.138 0.000 1.888 116 C HN 0.807 nan 8.230 nan 0.000 0.519 117 A N -0.307 122.591 122.820 0.130 0.000 2.701 117 A HA 0.499 4.819 4.320 -0.000 0.000 0.297 117 A C 0.684 178.332 177.584 0.106 0.000 1.197 117 A CA -0.403 51.705 52.037 0.118 0.000 0.963 117 A CB -0.592 18.503 19.000 0.157 0.000 1.175 117 A HN 0.569 nan 8.150 nan 0.000 0.531 118 K N -0.889 119.570 120.400 0.099 0.000 3.077 118 K HA -0.243 4.077 4.320 -0.000 0.000 0.264 118 K C 1.063 177.701 176.600 0.063 0.000 1.008 118 K CA 0.718 57.054 56.287 0.083 0.000 0.740 118 K CB -1.865 30.695 32.500 0.099 0.000 1.273 118 K HN 1.721 nan 8.250 nan 0.000 0.477 119 G N -0.296 108.546 108.800 0.068 0.000 2.189 119 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.267 119 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.267 119 G C 0.968 175.906 174.900 0.063 0.000 0.975 119 G CA 0.825 45.958 45.100 0.055 0.000 0.644 119 G HN 0.326 nan 8.290 nan 0.000 0.537 120 K N 0.168 120.614 120.400 0.077 0.000 2.148 120 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 120 K C 2.559 179.224 176.600 0.108 0.000 1.050 120 K CA 1.577 57.908 56.287 0.073 0.000 0.942 120 K CB -0.432 32.118 32.500 0.083 0.000 0.724 120 K HN 0.484 nan 8.250 nan 0.000 0.446 121 G N 0.006 108.902 108.800 0.160 0.000 2.645 121 G HA2 0.256 4.216 3.960 -0.000 0.000 0.207 121 G HA3 0.256 4.216 3.960 -0.000 0.000 0.207 121 G C 0.679 175.756 174.900 0.296 0.000 1.145 121 G CA 0.578 45.832 45.100 0.257 0.000 0.831 121 G HN 0.499 nan 8.290 nan 0.000 0.563 122 G N -0.218 108.711 108.800 0.215 0.000 2.645 122 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.246 122 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.246 122 G C 1.228 176.249 174.900 0.202 0.000 1.322 122 G CA 0.808 46.020 45.100 0.187 0.000 0.898 122 G HN 1.219 nan 8.290 nan 0.000 0.573 123 S N -0.591 115.233 115.700 0.206 0.000 2.369 123 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 123 S C 2.584 177.308 174.600 0.207 0.000 1.043 123 S CA 2.988 61.355 58.200 0.278 0.000 1.074 123 S CB -0.392 63.006 63.200 0.330 0.000 0.962 123 S HN 0.646 nan 8.310 nan 0.000 0.433 124 M N 0.412 120.034 119.600 0.035 0.000 2.557 124 M HA 0.033 4.513 4.480 -0.000 0.000 0.259 124 M C 0.133 176.153 176.300 -0.466 0.000 1.086 124 M CA 0.815 55.969 55.300 -0.243 0.000 1.096 124 M CB -0.191 32.159 32.600 -0.416 0.000 1.424 124 M HN 0.338 nan 8.290 nan 0.000 0.488 125 H N 0.114 119.268 119.070 0.140 0.000 2.351 125 H HA 0.459 5.015 4.556 0.000 0.000 0.232 125 H C -0.712 174.666 175.328 0.084 0.000 1.452 125 H CA -0.079 56.022 56.048 0.089 0.000 1.236 125 H CB -0.228 29.679 29.762 0.241 0.000 1.579 125 H HN 0.286 nan 8.280 nan 0.000 0.535 126 M N 1.248 120.859 119.600 0.019 0.000 2.238 126 M HA 0.325 4.805 4.480 -0.000 0.000 0.350 126 M C -1.081 175.211 176.300 -0.014 0.000 1.138 126 M CA -0.597 54.799 55.300 0.159 0.000 1.040 126 M CB 1.460 34.208 32.600 0.247 0.000 1.639 126 M HN 0.147 nan 8.290 nan 0.000 0.451 127 Y N 1.145 121.548 120.300 0.172 0.000 2.409 127 Y HA 0.803 5.353 4.550 -0.000 0.000 0.343 127 Y C 0.001 176.002 175.900 0.168 0.000 0.973 127 Y CA -0.789 57.374 58.100 0.105 0.000 1.064 127 Y CB 1.803 40.275 38.460 0.022 0.000 1.207 127 Y HN 0.743 nan 8.280 nan 0.000 0.452 128 A N 1.605 124.636 122.820 0.351 0.000 2.475 128 A HA 0.753 5.073 4.320 -0.000 0.000 0.281 128 A C -1.165 176.474 177.584 0.092 0.000 1.263 128 A CA -1.089 51.083 52.037 0.226 0.000 0.776 128 A CB 1.054 20.183 19.000 0.214 0.000 1.347 128 A HN 0.439 nan 8.150 nan 0.000 0.443 129 K N 1.055 121.475 120.400 0.033 0.000 2.419 129 K HA 0.149 4.469 4.320 -0.000 0.000 0.282 129 K C -0.156 176.395 176.600 -0.082 0.000 1.056 129 K CA 0.921 57.191 56.287 -0.029 0.000 1.035 129 K CB -0.973 31.510 32.500 -0.029 0.000 0.921 129 K HN 0.642 nan 8.250 nan 0.000 0.472 130 N N 1.807 120.390 118.700 -0.194 0.000 2.721 130 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 130 N C -1.435 173.923 175.510 -0.252 0.000 1.072 130 N CA 0.989 53.858 53.050 -0.301 0.000 0.710 130 N CB -1.176 37.150 38.487 -0.269 0.000 0.993 130 N HN 0.432 nan 8.380 nan 0.000 0.547 131 F N -0.104 119.511 119.950 -0.558 0.000 2.562 131 F HA 0.420 4.947 4.527 0.000 0.000 0.319 131 F C -0.600 174.904 175.800 -0.494 0.000 1.154 131 F CA -1.110 56.672 58.000 -0.364 0.000 0.931 131 F CB 0.752 39.654 39.000 -0.162 0.000 1.198 131 F HN 0.058 nan 8.300 nan 0.000 0.444 132 Y N 4.917 124.943 120.300 -0.455 0.000 2.571 132 Y HA 0.448 4.998 4.550 -0.000 0.000 0.275 132 Y C 1.396 176.856 175.900 -0.734 0.000 1.179 132 Y CA 0.160 58.076 58.100 -0.307 0.000 1.242 132 Y CB -0.057 38.343 38.460 -0.100 0.000 1.126 132 Y HN 0.938 nan 8.280 nan 0.000 0.524 133 G N 0.351 108.177 108.800 -1.624 0.000 2.598 133 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.244 133 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.244 133 G C 0.205 174.588 174.900 -0.861 0.000 1.302 133 G CA -0.566 43.512 45.100 -1.703 0.000 0.903 133 G HN 0.666 nan 8.290 nan 0.000 0.575 134 G N -0.279 108.229 108.800 -0.486 0.000 2.417 134 G HA2 0.665 4.625 3.960 -0.000 0.000 0.334 134 G HA3 0.665 4.625 3.960 -0.000 0.000 0.334 134 G C -0.574 174.218 174.900 -0.181 0.000 1.150 134 G CA -0.222 44.738 45.100 -0.233 0.000 0.923 134 G HN 0.874 nan 8.290 nan 0.000 0.485 135 N N -0.435 118.214 118.700 -0.085 0.000 2.329 135 N HA 0.400 5.140 4.740 -0.000 0.000 0.282 135 N C 0.253 175.803 175.510 0.066 0.000 1.198 135 N CA -0.468 52.605 53.050 0.039 0.000 0.790 135 N CB 2.448 40.944 38.487 0.015 0.000 1.579 135 N HN 0.584 nan 8.380 nan 0.000 0.475 136 G N 0.079 108.963 108.800 0.139 0.000 3.062 136 G HA2 0.150 4.110 3.960 -0.000 0.000 0.228 136 G HA3 0.150 4.110 3.960 -0.000 0.000 0.228 136 G C 0.274 175.228 174.900 0.090 0.000 1.094 136 G CA 0.104 45.271 45.100 0.111 0.000 0.782 136 G HN 0.406 nan 8.290 nan 0.000 0.541 137 I N 2.707 123.332 120.570 0.092 0.000 2.337 137 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 137 I C 0.442 176.584 176.117 0.042 0.000 1.046 137 I CA -1.028 60.307 61.300 0.059 0.000 1.324 137 I CB 0.921 38.952 38.000 0.053 0.000 1.409 137 I HN -0.278 nan 8.210 nan 0.000 0.494 138 V N 7.358 127.296 119.914 0.041 0.000 2.509 138 V HA 0.231 4.351 4.120 -0.000 0.000 0.297 138 V C 1.407 177.491 176.094 -0.018 0.000 1.014 138 V CA 1.403 63.720 62.300 0.028 0.000 1.127 138 V CB 0.057 31.901 31.823 0.036 0.000 0.925 138 V HN 1.137 nan 8.190 nan 0.000 0.480 139 G N 4.429 113.201 108.800 -0.047 0.000 2.268 139 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.240 139 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.240 139 G C 1.043 175.899 174.900 -0.072 0.000 1.010 139 G CA 0.417 45.464 45.100 -0.088 0.000 0.618 139 G HN 1.315 nan 8.290 nan 0.000 0.516 140 A N 0.864 123.664 122.820 -0.034 0.000 2.019 140 A HA 0.054 4.374 4.320 -0.000 0.000 0.219 140 A C 2.269 179.840 177.584 -0.022 0.000 1.164 140 A CA 2.360 54.384 52.037 -0.022 0.000 0.644 140 A CB -0.380 18.622 19.000 0.005 0.000 0.805 140 A HN 1.006 nan 8.150 nan 0.000 0.449 141 Q N 0.202 119.987 119.800 -0.026 0.000 2.291 141 Q HA -0.087 4.253 4.340 -0.000 0.000 0.205 141 Q C 1.718 177.716 176.000 -0.004 0.000 0.970 141 Q CA 1.862 57.651 55.803 -0.024 0.000 0.876 141 Q CB -1.019 27.689 28.738 -0.049 0.000 0.935 141 Q HN 0.387 nan 8.270 nan 0.000 0.455 142 V N 2.057 121.970 119.914 -0.002 0.000 2.283 142 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 142 V C -0.549 175.582 176.094 0.061 0.000 1.039 142 V CA 1.811 64.142 62.300 0.051 0.000 1.016 142 V CB -1.564 30.220 31.823 -0.067 0.000 0.650 142 V HN 0.289 nan 8.190 nan 0.000 0.449 143 P HA -0.074 nan 4.420 nan 0.000 0.221 143 P C 1.967 179.273 177.300 0.010 0.000 1.150 143 P CA 1.128 64.239 63.100 0.017 0.000 0.800 143 P CB -0.024 31.670 31.700 -0.011 0.000 0.787 144 L N -0.820 120.396 121.223 -0.012 0.000 2.013 144 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 144 L C 2.490 179.310 176.870 -0.083 0.000 1.073 144 L CA 2.242 57.055 54.840 -0.045 0.000 0.753 144 L CB -1.520 40.515 42.059 -0.041 0.000 0.890 144 L HN 0.117 nan 8.230 nan 0.000 0.432 145 G N -1.298 107.466 108.800 -0.060 0.000 2.448 145 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.218 145 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.218 145 G C 1.703 176.542 174.900 -0.101 0.000 1.135 145 G CA 0.633 45.676 45.100 -0.095 0.000 0.784 145 G HN 0.477 nan 8.290 nan 0.000 0.543 146 A N 0.920 123.722 122.820 -0.030 0.000 1.969 146 A HA 0.213 4.533 4.320 -0.000 0.000 0.218 146 A C 2.626 180.212 177.584 0.003 0.000 1.169 146 A CA 1.867 53.908 52.037 0.007 0.000 0.635 146 A CB -0.805 18.276 19.000 0.135 0.000 0.810 146 A HN 0.424 nan 8.150 nan 0.000 0.445 147 G N 0.307 109.092 108.800 -0.025 0.000 2.421 147 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 147 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 147 G C 1.499 176.317 174.900 -0.138 0.000 1.171 147 G CA 1.160 46.227 45.100 -0.055 0.000 0.775 147 G HN 0.477 nan 8.290 nan 0.000 0.543 148 I N 1.537 121.977 120.570 -0.215 0.000 2.226 148 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 148 I C 3.288 179.250 176.117 -0.258 0.000 1.100 148 I CA 1.015 62.119 61.300 -0.328 0.000 1.374 148 I CB -0.239 37.497 38.000 -0.440 0.000 1.057 148 I HN 0.229 nan 8.210 nan 0.000 0.413 149 A N 0.805 123.527 122.820 -0.164 0.000 1.908 149 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 149 A C 2.295 179.851 177.584 -0.046 0.000 1.181 149 A CA 1.743 53.719 52.037 -0.101 0.000 0.627 149 A CB -0.890 18.067 19.000 -0.072 0.000 0.818 149 A HN 0.424 nan 8.150 nan 0.000 0.445 150 L N -0.255 120.960 121.223 -0.014 0.000 2.079 150 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 150 L C 2.577 179.442 176.870 -0.009 0.000 1.081 150 L CA 2.265 57.123 54.840 0.030 0.000 0.752 150 L CB -0.611 41.468 42.059 0.034 0.000 0.896 150 L HN 0.338 nan 8.230 nan 0.000 0.433 151 A N -1.321 121.438 122.820 -0.100 0.000 1.898 151 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 151 A C 2.358 179.917 177.584 -0.040 0.000 1.181 151 A CA 1.611 53.572 52.037 -0.126 0.000 0.620 151 A CB -1.409 17.467 19.000 -0.206 0.000 0.819 151 A HN 0.639 nan 8.150 nan 0.000 0.442 152 C N -0.768 118.479 119.300 -0.089 0.000 2.440 152 C HA -0.105 4.355 4.460 -0.000 0.000 0.282 152 C C 2.645 177.658 174.990 0.039 0.000 1.223 152 C CA 1.491 60.488 59.018 -0.035 0.000 1.744 152 C CB -1.079 26.628 27.740 -0.055 0.000 2.061 152 C HN 0.751 nan 8.230 nan 0.000 0.456 153 K N -0.362 120.064 120.400 0.043 0.000 2.127 153 K HA -0.287 4.033 4.320 -0.000 0.000 0.212 153 K C 1.923 178.566 176.600 0.072 0.000 1.050 153 K CA 2.204 58.523 56.287 0.053 0.000 0.929 153 K CB -0.562 31.976 32.500 0.062 0.000 0.715 153 K HN 0.661 nan 8.250 nan 0.000 0.457 154 Y N 0.917 121.193 120.300 -0.041 0.000 2.263 154 Y HA -0.089 4.461 4.550 -0.000 0.000 0.292 154 Y C 1.469 177.349 175.900 -0.034 0.000 1.130 154 Y CA 1.593 59.664 58.100 -0.047 0.000 1.179 154 Y CB 0.009 38.432 38.460 -0.061 0.000 0.998 154 Y HN 0.219 nan 8.280 nan 0.000 0.532 155 N N 0.198 119.020 118.700 0.204 0.000 2.416 155 N HA 0.033 4.773 4.740 -0.000 0.000 0.177 155 N C 0.962 176.497 175.510 0.043 0.000 1.036 155 N CA 1.131 54.250 53.050 0.116 0.000 0.901 155 N CB -0.524 38.031 38.487 0.113 0.000 0.976 155 N HN 0.364 nan 8.380 nan 0.000 0.444 156 G N 1.677 110.497 108.800 0.034 0.000 2.363 156 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.286 156 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.286 156 G C 0.275 175.189 174.900 0.024 0.000 0.975 156 G CA 0.211 45.320 45.100 0.015 0.000 1.309 156 G HN 0.151 nan 8.290 nan 0.000 0.491 157 K N 0.556 120.980 120.400 0.041 0.000 2.792 157 K HA 0.195 4.515 4.320 -0.000 0.000 0.207 157 K C 0.797 177.426 176.600 0.049 0.000 1.103 157 K CA -0.093 56.221 56.287 0.045 0.000 1.048 157 K CB 0.442 32.977 32.500 0.058 0.000 0.777 157 K HN 0.386 nan 8.250 nan 0.000 0.468 158 D N 1.203 121.627 120.400 0.040 0.000 3.070 158 D HA -0.183 4.457 4.640 -0.000 0.000 0.220 158 D C -0.519 175.814 176.300 0.056 0.000 1.176 158 D CA 1.187 55.209 54.000 0.037 0.000 0.924 158 D CB -0.565 40.250 40.800 0.026 0.000 1.124 158 D HN 0.456 nan 8.370 nan 0.000 0.411 159 E N -0.260 119.990 120.200 0.083 0.000 2.331 159 E HA 0.365 4.715 4.350 -0.000 0.000 0.272 159 E C 0.818 177.485 176.600 0.112 0.000 1.036 159 E CA -0.506 55.971 56.400 0.128 0.000 0.864 159 E CB 1.488 31.324 29.700 0.226 0.000 1.035 159 E HN 0.187 nan 8.360 nan 0.000 0.408 160 V N -0.419 119.567 119.914 0.120 0.000 3.302 160 V HA 0.635 4.755 4.120 -0.000 0.000 0.316 160 V C -0.387 175.781 176.094 0.122 0.000 1.111 160 V CA -0.924 61.427 62.300 0.084 0.000 1.029 160 V CB 1.740 33.598 31.823 0.059 0.000 1.170 160 V HN 0.850 nan 8.190 nan 0.000 0.452 161 C N 2.047 121.378 119.300 0.052 0.000 2.607 161 C HA 0.719 5.179 4.460 -0.000 0.000 0.350 161 C C -1.046 173.933 174.990 -0.018 0.000 1.101 161 C CA -0.399 58.655 59.018 0.059 0.000 1.282 161 C CB 0.087 27.823 27.740 -0.007 0.000 1.825 161 C HN 0.889 nan 8.230 nan 0.000 0.460 162 L N 5.667 126.899 121.223 0.015 0.000 2.259 162 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 162 L C 0.667 177.503 176.870 -0.058 0.000 1.051 162 L CA 0.685 55.504 54.840 -0.034 0.000 0.824 162 L CB 1.330 43.382 42.059 -0.011 0.000 1.206 162 L HN 0.722 nan 8.230 nan 0.000 0.429 163 T N 4.772 119.269 114.554 -0.095 0.000 2.770 163 T HA 0.629 4.979 4.350 -0.000 0.000 0.297 163 T C -0.146 174.555 174.700 0.001 0.000 0.997 163 T CA -0.400 61.673 62.100 -0.045 0.000 0.949 163 T CB 0.552 69.383 68.868 -0.061 0.000 0.941 163 T HN 0.056 nan 8.240 nan 0.000 0.457 164 L N 4.296 125.472 121.223 -0.079 0.000 2.334 164 L HA 0.730 5.070 4.340 -0.000 0.000 0.272 164 L C -0.430 176.363 176.870 -0.128 0.000 1.020 164 L CA -0.830 53.889 54.840 -0.203 0.000 0.812 164 L CB 0.777 42.658 42.059 -0.297 0.000 1.264 164 L HN 0.703 nan 8.230 nan 0.000 0.439 165 Y N -1.277 118.950 120.300 -0.123 0.000 2.638 165 Y HA 0.835 5.385 4.550 -0.000 0.000 0.335 165 Y C -0.130 175.654 175.900 -0.193 0.000 1.155 165 Y CA -1.570 56.429 58.100 -0.169 0.000 1.046 165 Y CB 1.067 39.444 38.460 -0.139 0.000 1.303 165 Y HN 0.614 nan 8.280 nan 0.000 0.460 166 G N 0.587 109.355 108.800 -0.053 0.000 2.389 166 G HA2 0.295 4.255 3.960 -0.000 0.000 0.317 166 G HA3 0.295 4.255 3.960 -0.000 0.000 0.317 166 G C 0.261 175.094 174.900 -0.113 0.000 1.137 166 G CA -0.246 44.764 45.100 -0.150 0.000 0.870 166 G HN 0.922 nan 8.290 nan 0.000 0.496 167 D N 1.210 121.444 120.400 -0.276 0.000 2.254 167 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 167 D C 1.975 178.176 176.300 -0.165 0.000 0.998 167 D CA 1.478 55.208 54.000 -0.451 0.000 0.885 167 D CB -0.549 39.921 40.800 -0.550 0.000 0.915 167 D HN 0.485 nan 8.370 nan 0.000 0.460 168 G N 0.900 109.649 108.800 -0.085 0.000 2.418 168 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.217 168 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.217 168 G C 1.773 176.671 174.900 -0.003 0.000 1.158 168 G CA 1.246 46.335 45.100 -0.019 0.000 0.771 168 G HN 0.543 nan 8.290 nan 0.000 0.545 169 A N 0.715 123.526 122.820 -0.015 0.000 2.208 169 A HA 0.562 4.882 4.320 -0.000 0.000 0.209 169 A C 2.480 180.010 177.584 -0.090 0.000 1.161 169 A CA 1.274 53.289 52.037 -0.037 0.000 0.782 169 A CB -0.342 18.632 19.000 -0.044 0.000 0.816 169 A HN 0.710 nan 8.150 nan 0.000 0.477 170 A N 0.136 122.937 122.820 -0.032 0.000 2.285 170 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 170 A C 1.327 178.938 177.584 0.044 0.000 1.188 170 A CA 1.410 53.435 52.037 -0.020 0.000 0.707 170 A CB -0.369 18.728 19.000 0.162 0.000 0.771 170 A HN 0.506 nan 8.150 nan 0.000 0.488 171 N N -0.570 118.166 118.700 0.059 0.000 2.197 171 N HA 0.042 4.782 4.740 -0.000 0.000 0.228 171 N C -0.430 175.142 175.510 0.104 0.000 1.212 171 N CA -0.063 53.081 53.050 0.157 0.000 0.883 171 N CB 0.298 38.854 38.487 0.115 0.000 1.107 171 N HN 0.364 nan 8.380 nan 0.000 0.519 172 Q N 0.529 120.325 119.800 -0.007 0.000 2.289 172 Q HA 0.119 4.459 4.340 -0.000 0.000 0.273 172 Q C 1.366 177.379 176.000 0.022 0.000 1.029 172 Q CA 0.087 55.868 55.803 -0.037 0.000 0.896 172 Q CB 1.004 29.668 28.738 -0.124 0.000 1.182 172 Q HN 0.314 nan 8.270 nan 0.000 0.385 173 G N 3.692 112.516 108.800 0.040 0.000 2.491 173 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 173 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 173 G C 1.141 176.062 174.900 0.035 0.000 1.180 173 G CA 1.170 46.311 45.100 0.068 0.000 0.774 173 G HN 0.770 nan 8.290 nan 0.000 0.562 174 Q N 0.095 119.866 119.800 -0.047 0.000 2.197 174 Q HA -0.096 4.244 4.340 -0.000 0.000 0.207 174 Q C 2.488 178.353 176.000 -0.225 0.000 0.984 174 Q CA 1.404 57.149 55.803 -0.097 0.000 0.869 174 Q CB -0.564 28.121 28.738 -0.088 0.000 0.906 174 Q HN 0.532 nan 8.270 nan 0.000 0.426 175 I N 0.309 120.661 120.570 -0.363 0.000 2.151 175 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 175 I C 1.925 177.401 176.117 -1.068 0.000 1.080 175 I CA 1.535 62.355 61.300 -0.799 0.000 1.339 175 I CB -0.352 37.021 38.000 -1.046 0.000 1.039 175 I HN 0.134 nan 8.210 nan 0.000 0.409 176 F N 0.981 120.587 119.950 -0.574 0.000 2.293 176 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 176 F C 2.471 178.150 175.800 -0.203 0.000 1.086 176 F CA 1.074 58.862 58.000 -0.354 0.000 1.375 176 F CB -0.535 38.388 39.000 -0.129 0.000 1.045 176 F HN 0.094 nan 8.300 nan 0.000 0.516 177 E N 0.188 120.366 120.200 -0.037 0.000 2.106 177 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 177 E C 2.418 178.971 176.600 -0.078 0.000 0.984 177 E CA 0.990 57.371 56.400 -0.032 0.000 0.806 177 E CB -0.310 29.371 29.700 -0.033 0.000 0.750 177 E HN 0.390 nan 8.360 nan 0.000 0.458 178 A N 0.657 123.376 122.820 -0.168 0.000 1.968 178 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 178 A C 1.702 179.259 177.584 -0.045 0.000 1.169 178 A CA 0.860 52.840 52.037 -0.095 0.000 0.638 178 A CB -0.534 18.424 19.000 -0.069 0.000 0.812 178 A HN 0.196 nan 8.150 nan 0.000 0.446 179 Y N 0.373 120.510 120.300 -0.272 0.000 2.224 179 Y HA -0.189 4.361 4.550 -0.000 0.000 0.289 179 Y C 2.357 178.305 175.900 0.080 0.000 1.146 179 Y CA 0.949 58.887 58.100 -0.271 0.000 1.182 179 Y CB -1.029 37.174 38.460 -0.427 0.000 0.983 179 Y HN 0.517 nan 8.280 nan 0.000 0.524 180 N N 0.116 118.972 118.700 0.259 0.000 2.039 180 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 180 N C 1.692 177.151 175.510 -0.085 0.000 1.044 180 N CA 1.838 55.010 53.050 0.203 0.000 0.847 180 N CB -0.332 38.212 38.487 0.095 0.000 1.030 180 N HN 0.247 nan 8.380 nan 0.000 0.422 181 M N -0.375 119.070 119.600 -0.258 0.000 2.229 181 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 181 M C 2.138 178.156 176.300 -0.470 0.000 1.063 181 M CA 1.159 56.017 55.300 -0.737 0.000 1.114 181 M CB -0.233 31.837 32.600 -0.883 0.000 1.387 181 M HN 0.304 nan 8.290 nan 0.000 0.420 182 A N 0.807 123.605 122.820 -0.036 0.000 1.865 182 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 182 A C 2.386 180.073 177.584 0.171 0.000 1.191 182 A CA 2.220 54.368 52.037 0.184 0.000 0.623 182 A CB -1.062 18.221 19.000 0.470 0.000 0.826 182 A HN 0.488 nan 8.150 nan 0.000 0.444 183 A N -0.904 122.033 122.820 0.195 0.000 1.902 183 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 183 A C 2.131 179.744 177.584 0.048 0.000 1.181 183 A CA 1.758 53.908 52.037 0.188 0.000 0.623 183 A CB -0.644 18.552 19.000 0.326 0.000 0.818 183 A HN 0.654 nan 8.150 nan 0.000 0.443 184 L N -1.789 119.364 121.223 -0.115 0.000 2.131 184 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 184 L C 1.406 178.285 176.870 0.014 0.000 1.092 184 L CA 1.517 56.239 54.840 -0.197 0.000 0.759 184 L CB -0.400 41.360 42.059 -0.498 0.000 0.903 184 L HN 0.638 nan 8.230 nan 0.000 0.435 185 W N -0.077 121.260 121.300 0.062 0.000 3.005 185 W HA 0.296 4.956 4.660 -0.000 0.000 0.374 185 W C 0.349 176.899 176.519 0.052 0.000 1.076 185 W CA -0.726 56.648 57.345 0.048 0.000 1.794 185 W CB -0.783 28.707 29.460 0.051 0.000 1.113 185 W HN 0.052 nan 8.180 nan 0.000 0.584 186 K N 0.911 121.453 120.400 0.237 0.000 4.007 186 K HA -0.213 4.107 4.320 -0.000 0.000 0.279 186 K C -0.135 176.568 176.600 0.172 0.000 0.919 186 K CA 0.272 56.663 56.287 0.172 0.000 0.800 186 K CB -1.890 30.681 32.500 0.119 0.000 1.572 186 K HN 0.115 nan 8.250 nan 0.000 0.443 187 L N 1.975 123.313 121.223 0.191 0.000 2.397 187 L HA 0.195 4.535 4.340 -0.000 0.000 0.271 187 L C -1.026 175.900 176.870 0.094 0.000 1.148 187 L CA -1.970 52.960 54.840 0.150 0.000 0.825 187 L CB 0.328 42.483 42.059 0.160 0.000 1.117 187 L HN 0.133 nan 8.230 nan 0.000 0.456 188 P HA 0.005 nan 4.420 nan 0.000 0.228 188 P C -0.426 176.871 177.300 -0.004 0.000 1.748 188 P CA -0.084 63.040 63.100 0.040 0.000 0.909 188 P CB -0.253 31.466 31.700 0.032 0.000 1.882 189 C N 1.964 121.234 119.300 -0.049 0.000 2.303 189 C HA 0.516 4.976 4.460 -0.000 0.000 0.326 189 C C 0.181 175.018 174.990 -0.256 0.000 1.285 189 C CA -0.987 57.904 59.018 -0.210 0.000 1.675 189 C CB -0.676 26.843 27.740 -0.368 0.000 2.289 189 C HN 0.242 nan 8.230 nan 0.000 0.512 190 I N 6.917 127.357 120.570 -0.216 0.000 2.291 190 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 190 I C -0.514 175.506 176.117 -0.162 0.000 1.050 190 I CA -0.033 61.190 61.300 -0.129 0.000 1.245 190 I CB 0.243 38.216 38.000 -0.045 0.000 1.405 190 I HN 0.518 nan 8.210 nan 0.000 0.478 191 F N 7.040 127.039 119.950 0.082 0.000 2.472 191 F HA 0.347 4.874 4.527 -0.000 0.000 0.364 191 F C 0.437 176.244 175.800 0.012 0.000 1.090 191 F CA -0.047 58.035 58.000 0.138 0.000 1.188 191 F CB 0.418 39.610 39.000 0.319 0.000 1.105 191 F HN 0.264 nan 8.300 nan 0.000 0.536 192 I N 4.043 124.616 120.570 0.005 0.000 2.411 192 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 192 I C -0.887 174.858 176.117 -0.620 0.000 1.012 192 I CA -0.519 60.658 61.300 -0.205 0.000 1.119 192 I CB 1.467 39.381 38.000 -0.144 0.000 1.261 192 I HN 0.563 nan 8.210 nan 0.000 0.448 193 C N 7.107 126.059 119.300 -0.580 0.000 2.246 193 C HA 0.296 4.756 4.460 -0.000 0.000 0.329 193 C C 0.524 175.284 174.990 -0.384 0.000 1.221 193 C CA -0.441 58.138 59.018 -0.732 0.000 1.697 193 C CB -0.545 26.974 27.740 -0.368 0.000 2.312 193 C HN 0.689 nan 8.230 nan 0.000 0.509 194 E N 4.349 124.334 120.200 -0.359 0.000 1.893 194 E HA 0.055 4.405 4.350 -0.000 0.000 0.269 194 E C -0.300 176.161 176.600 -0.231 0.000 1.129 194 E CA 0.054 56.322 56.400 -0.220 0.000 0.904 194 E CB 0.287 29.886 29.700 -0.167 0.000 1.077 194 E HN 0.648 nan 8.360 nan 0.000 0.407 195 N N 3.553 122.126 118.700 -0.211 0.000 2.437 195 N HA 0.002 4.741 4.740 -0.000 0.000 0.243 195 N C -0.497 174.939 175.510 -0.125 0.000 1.041 195 N CA -0.528 52.391 53.050 -0.217 0.000 0.940 195 N CB 0.363 38.759 38.487 -0.153 0.000 1.133 195 N HN 0.213 nan 8.380 nan 0.000 0.506 196 N N 3.822 122.439 118.700 -0.138 0.000 2.458 196 N HA 0.238 4.978 4.740 -0.000 0.000 0.274 196 N C -0.392 175.026 175.510 -0.154 0.000 1.242 196 N CA -0.393 52.574 53.050 -0.138 0.000 0.904 196 N CB -0.090 38.290 38.487 -0.180 0.000 1.206 196 N HN 0.532 nan 8.380 nan 0.000 0.510 207 A N 0.569 123.415 122.820 0.044 0.000 1.942 207 A HA 0.659 4.979 4.320 -0.000 0.000 0.209 207 A C 0.482 178.105 177.584 0.066 0.000 1.214 207 A CA 0.931 53.002 52.037 0.056 0.000 0.686 207 A CB 0.352 19.395 19.000 0.072 0.000 0.871 207 A HN 0.280 nan 8.150 nan 0.000 0.460 208 A N -1.110 121.754 122.820 0.074 0.000 2.356 208 A HA 0.663 4.983 4.320 -0.000 0.000 0.310 208 A C 0.681 178.268 177.584 0.004 0.000 1.075 208 A CA 0.144 52.220 52.037 0.065 0.000 0.746 208 A CB 1.170 20.252 19.000 0.137 0.000 1.221 208 A HN 1.017 nan 8.150 nan 0.000 0.443 209 A N 1.360 124.173 122.820 -0.012 0.000 2.119 209 A HA 0.335 4.655 4.320 -0.000 0.000 0.217 209 A C 1.188 178.734 177.584 -0.065 0.000 1.153 209 A CA 1.487 53.503 52.037 -0.033 0.000 0.692 209 A CB -0.093 18.887 19.000 -0.033 0.000 0.799 209 A HN 1.377 nan 8.150 nan 0.000 0.458 210 S N -0.099 115.543 115.700 -0.096 0.000 2.707 210 S HA 0.363 4.833 4.470 -0.000 0.000 0.312 210 S C 0.446 174.845 174.600 -0.335 0.000 1.116 210 S CA 0.110 58.209 58.200 -0.169 0.000 1.078 210 S CB 0.751 63.856 63.200 -0.158 0.000 0.997 210 S HN 0.429 nan 8.310 nan 0.000 0.477 211 T N 0.582 114.920 114.554 -0.361 0.000 3.312 211 T HA 0.262 4.612 4.350 -0.000 0.000 0.251 211 T C -0.220 174.085 174.700 -0.660 0.000 1.012 211 T CA -0.327 61.370 62.100 -0.671 0.000 0.925 211 T CB -0.335 68.389 68.868 -0.240 0.000 1.049 211 T HN 0.449 nan 8.240 nan 0.000 0.583 212 D N 1.371 121.483 120.400 -0.481 0.000 2.973 212 D HA 0.214 4.854 4.640 -0.000 0.000 0.263 212 D C 0.342 176.501 176.300 -0.237 0.000 1.266 212 D CA -0.418 53.441 54.000 -0.236 0.000 0.975 212 D CB 0.030 40.697 40.800 -0.221 0.000 1.032 212 D HN 0.351 nan 8.370 nan 0.000 0.510 213 Y N 0.104 120.454 120.300 0.084 0.000 2.139 213 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 213 Y C 2.260 178.172 175.900 0.019 0.000 1.179 213 Y CA 1.181 59.319 58.100 0.062 0.000 1.161 213 Y CB -1.022 37.501 38.460 0.105 0.000 0.970 213 Y HN 0.418 nan 8.280 nan 0.000 0.511 214 Y N -0.124 120.201 120.300 0.042 0.000 2.569 214 Y HA -0.017 4.533 4.550 -0.000 0.000 0.293 214 Y C 1.300 177.112 175.900 -0.147 0.000 1.144 214 Y CA 0.418 58.503 58.100 -0.024 0.000 1.321 214 Y CB -0.830 37.628 38.460 -0.003 0.000 0.982 214 Y HN 0.009 nan 8.280 nan 0.000 0.558 215 K N -0.242 119.687 120.400 -0.785 0.000 2.355 215 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 215 K C 1.551 177.776 176.600 -0.626 0.000 1.039 215 K CA -0.220 55.434 56.287 -1.054 0.000 1.075 215 K CB 0.289 32.019 32.500 -1.283 0.000 0.870 215 K HN 0.056 nan 8.250 nan 0.000 0.540 216 R N 0.447 120.722 120.500 -0.374 0.000 2.189 216 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 216 R C 1.896 178.001 176.300 -0.325 0.000 1.092 216 R CA 0.897 56.877 56.100 -0.199 0.000 0.989 216 R CB -0.576 29.720 30.300 -0.007 0.000 0.876 216 R HN 0.275 nan 8.270 nan 0.000 0.457 217 G N 0.201 108.610 108.800 -0.653 0.000 2.650 217 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 217 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 217 G C 0.426 174.842 174.900 -0.806 0.000 1.136 217 G CA 0.671 45.115 45.100 -1.094 0.000 0.789 217 G HN 0.273 nan 8.290 nan 0.000 0.536 218 D N 0.081 120.218 120.400 -0.439 0.000 4.426 218 D HA -0.290 4.350 4.640 -0.000 0.000 0.191 218 D C 1.503 177.744 176.300 -0.098 0.000 0.908 218 D CA 2.276 56.136 54.000 -0.234 0.000 2.019 218 D CB -1.760 38.870 40.800 -0.282 0.000 1.119 218 D HN 0.537 nan 8.370 nan 0.000 0.419 219 F N 1.022 120.987 119.950 0.025 0.000 2.615 219 F HA 0.407 4.934 4.527 -0.000 0.000 0.297 219 F C 1.276 177.072 175.800 -0.007 0.000 1.124 219 F CA -0.230 57.774 58.000 0.006 0.000 1.451 219 F CB -0.392 38.612 39.000 0.007 0.000 1.103 219 F HN 0.053 nan 8.300 nan 0.000 0.569 220 I N 4.349 124.794 120.570 -0.209 0.000 2.371 220 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 220 I C -2.073 174.015 176.117 -0.048 0.000 1.028 220 I CA -2.127 59.128 61.300 -0.074 0.000 1.345 220 I CB 0.729 38.599 38.000 -0.217 0.000 1.407 220 I HN -0.201 nan 8.210 nan 0.000 0.501 221 P HA 0.186 nan 4.420 nan 0.000 0.269 221 P C -0.177 177.134 177.300 0.018 0.000 1.215 221 P CA 0.033 63.121 63.100 -0.020 0.000 0.780 221 P CB 1.021 32.697 31.700 -0.040 0.000 0.898 222 G N 0.930 109.805 108.800 0.125 0.000 2.708 222 G HA2 0.736 4.696 3.960 -0.000 0.000 0.289 222 G HA3 0.736 4.696 3.960 -0.000 0.000 0.289 222 G C -1.410 173.661 174.900 0.285 0.000 1.416 222 G CA -0.960 44.247 45.100 0.177 0.000 0.829 222 G HN 0.631 nan 8.290 nan 0.000 0.480 223 L N -2.147 119.224 121.223 0.247 0.000 2.466 223 L HA 0.863 5.203 4.340 -0.000 0.000 0.258 223 L C -0.784 176.055 176.870 -0.051 0.000 0.973 223 L CA -1.274 53.639 54.840 0.121 0.000 0.826 223 L CB 2.562 44.647 42.059 0.042 0.000 1.372 223 L HN 0.581 nan 8.230 nan 0.000 0.409 224 R N 1.802 122.087 120.500 -0.358 0.000 2.265 224 R HA 0.738 5.078 4.340 -0.000 0.000 0.328 224 R C -1.319 174.845 176.300 -0.226 0.000 0.969 224 R CA -0.425 55.432 56.100 -0.405 0.000 0.832 224 R CB 1.749 31.581 30.300 -0.780 0.000 1.139 224 R HN 0.664 nan 8.270 nan 0.000 0.457 225 V N 2.775 122.607 119.914 -0.136 0.000 2.966 225 V HA 0.175 4.295 4.120 -0.000 0.000 0.317 225 V C -0.380 175.664 176.094 -0.083 0.000 1.070 225 V CA -0.545 61.697 62.300 -0.098 0.000 1.008 225 V CB 1.856 33.639 31.823 -0.067 0.000 1.070 225 V HN 0.778 nan 8.190 nan 0.000 0.457 226 D N 1.468 121.827 120.400 -0.070 0.000 2.467 226 D HA 0.348 4.988 4.640 -0.000 0.000 0.220 226 D C 0.912 177.181 176.300 -0.052 0.000 1.103 226 D CA -0.106 53.861 54.000 -0.054 0.000 0.886 226 D CB 1.066 41.838 40.800 -0.047 0.000 1.025 226 D HN 0.582 nan 8.370 nan 0.000 0.514 227 G N 3.072 111.842 108.800 -0.049 0.000 3.026 227 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.208 227 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.208 227 G C 1.038 175.904 174.900 -0.057 0.000 1.169 227 G CA 0.031 45.097 45.100 -0.056 0.000 0.788 227 G HN 0.431 nan 8.290 nan 0.000 0.533 228 M N 0.245 119.818 119.600 -0.044 0.000 2.506 228 M HA 0.164 4.643 4.480 -0.000 0.000 0.260 228 M C 0.306 176.576 176.300 -0.050 0.000 1.104 228 M CA 0.114 55.390 55.300 -0.040 0.000 1.112 228 M CB -0.101 32.487 32.600 -0.020 0.000 1.401 228 M HN 0.014 nan 8.290 nan 0.000 0.473 229 D N 1.101 121.465 120.400 -0.058 0.000 2.443 229 D HA 0.149 4.789 4.640 -0.000 0.000 0.221 229 D C 0.862 177.105 176.300 -0.094 0.000 1.097 229 D CA -0.078 53.879 54.000 -0.071 0.000 0.865 229 D CB 1.634 42.397 40.800 -0.062 0.000 1.034 229 D HN 0.193 nan 8.370 nan 0.000 0.511 230 I N 4.046 124.548 120.570 -0.114 0.000 2.567 230 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 230 I C 1.543 177.559 176.117 -0.168 0.000 1.184 230 I CA 0.946 62.150 61.300 -0.160 0.000 1.451 230 I CB 0.265 38.148 38.000 -0.195 0.000 1.089 230 I HN 0.432 nan 8.210 nan 0.000 0.441 231 L N 0.401 121.543 121.223 -0.134 0.000 2.027 231 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 231 L C 2.741 179.569 176.870 -0.070 0.000 1.074 231 L CA 1.746 56.522 54.840 -0.105 0.000 0.745 231 L CB -0.772 41.219 42.059 -0.113 0.000 0.898 231 L HN 0.550 nan 8.230 nan 0.000 0.433 232 C N -3.054 116.208 119.300 -0.064 0.000 2.514 232 C HA 0.108 4.568 4.460 -0.000 0.000 0.271 232 C C 2.576 177.536 174.990 -0.050 0.000 1.399 232 C CA -0.589 58.401 59.018 -0.047 0.000 1.765 232 C CB -1.059 26.652 27.740 -0.049 0.000 1.893 232 C HN 0.258 nan 8.230 nan 0.000 0.531 233 V N 1.736 121.608 119.914 -0.070 0.000 2.295 233 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 233 V C 3.071 179.132 176.094 -0.056 0.000 1.049 233 V CA 2.425 64.686 62.300 -0.065 0.000 1.024 233 V CB -0.913 30.857 31.823 -0.087 0.000 0.648 233 V HN 0.590 nan 8.190 nan 0.000 0.447 234 R N -0.107 120.340 120.500 -0.088 0.000 2.091 234 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 234 R C 2.372 178.670 176.300 -0.004 0.000 1.136 234 R CA 1.757 57.813 56.100 -0.072 0.000 0.959 234 R CB -0.178 30.053 30.300 -0.115 0.000 0.856 234 R HN 0.479 nan 8.270 nan 0.000 0.437 235 E N 0.245 120.446 120.200 0.003 0.000 2.047 235 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 235 E C 1.900 178.549 176.600 0.083 0.000 0.987 235 E CA 1.299 57.722 56.400 0.040 0.000 0.799 235 E CB -0.307 29.401 29.700 0.014 0.000 0.752 235 E HN 0.463 nan 8.360 nan 0.000 0.449 236 A N 0.683 123.535 122.820 0.053 0.000 1.883 236 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 236 A C 2.445 180.126 177.584 0.161 0.000 1.186 236 A CA 2.327 54.426 52.037 0.104 0.000 0.624 236 A CB -0.955 18.068 19.000 0.039 0.000 0.822 236 A HN 0.275 nan 8.150 nan 0.000 0.444 237 T N -0.487 114.117 114.554 0.084 0.000 2.867 237 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 237 T C 1.978 176.728 174.700 0.084 0.000 1.057 237 T CA 1.219 63.361 62.100 0.069 0.000 1.136 237 T CB -0.202 68.685 68.868 0.031 0.000 0.874 237 T HN 0.460 nan 8.240 nan 0.000 0.466 238 R N -0.059 120.501 120.500 0.100 0.000 2.115 238 R HA 0.049 4.389 4.340 -0.000 0.000 0.230 238 R C 2.166 178.542 176.300 0.127 0.000 1.111 238 R CA 0.955 57.115 56.100 0.099 0.000 0.976 238 R CB -0.454 29.905 30.300 0.100 0.000 0.870 238 R HN 0.428 nan 8.270 nan 0.000 0.445 239 F N 1.202 121.175 119.950 0.039 0.000 2.186 239 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 239 F C 2.218 178.065 175.800 0.079 0.000 1.090 239 F CA 1.325 59.357 58.000 0.054 0.000 1.307 239 F CB -0.037 38.983 39.000 0.034 0.000 1.019 239 F HN -0.050 nan 8.300 nan 0.000 0.489 240 A N 0.469 123.287 122.820 -0.004 0.000 1.855 240 A HA 0.059 4.379 4.320 -0.000 0.000 0.213 240 A C 2.392 179.964 177.584 -0.020 0.000 1.195 240 A CA 1.275 53.268 52.037 -0.074 0.000 0.610 240 A CB -1.574 17.441 19.000 0.024 0.000 0.837 240 A HN 0.457 nan 8.150 nan 0.000 0.444 241 A N 0.136 122.965 122.820 0.015 0.000 1.903 241 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 241 A C 2.495 180.088 177.584 0.014 0.000 1.191 241 A CA 2.699 54.752 52.037 0.026 0.000 0.638 241 A CB -1.115 17.906 19.000 0.034 0.000 0.823 241 A HN 1.148 nan 8.150 nan 0.000 0.451 242 A N -1.913 120.896 122.820 -0.017 0.000 1.930 242 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 242 A C 2.095 179.647 177.584 -0.053 0.000 1.175 242 A CA 1.580 53.597 52.037 -0.033 0.000 0.627 242 A CB -0.789 18.190 19.000 -0.035 0.000 0.815 242 A HN 0.771 nan 8.150 nan 0.000 0.443 243 Y N 0.489 120.636 120.300 -0.255 0.000 2.053 243 Y HA -0.358 4.192 4.550 -0.000 0.000 0.277 243 Y C 2.588 178.417 175.900 -0.119 0.000 1.159 243 Y CA 1.885 59.837 58.100 -0.246 0.000 1.125 243 Y CB -0.944 37.295 38.460 -0.368 0.000 0.969 243 Y HN 0.374 nan 8.280 nan 0.000 0.492 244 C N 1.007 120.405 119.300 0.164 0.000 2.413 244 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 244 C C 2.689 177.675 174.990 -0.007 0.000 1.248 244 C CA 1.427 60.496 59.018 0.087 0.000 1.742 244 C CB -1.329 26.473 27.740 0.104 0.000 2.017 244 C HN 0.560 nan 8.230 nan 0.000 0.481 245 R N 1.524 122.019 120.500 -0.009 0.000 2.105 245 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 245 R C 2.060 178.336 176.300 -0.040 0.000 1.135 245 R CA 1.897 57.989 56.100 -0.013 0.000 0.967 245 R CB -0.635 29.662 30.300 -0.005 0.000 0.861 245 R HN 0.693 nan 8.270 nan 0.000 0.442 246 S N -0.488 115.164 115.700 -0.081 0.000 2.754 246 S HA 0.131 4.601 4.470 -0.000 0.000 0.223 246 S C 1.286 175.813 174.600 -0.120 0.000 0.951 246 S CA 0.315 58.455 58.200 -0.099 0.000 0.954 246 S CB 0.406 63.530 63.200 -0.128 0.000 0.780 246 S HN 0.562 nan 8.310 nan 0.000 0.509 247 G N 1.872 110.610 108.800 -0.104 0.000 2.184 247 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 247 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 247 G C 0.928 175.751 174.900 -0.127 0.000 0.975 247 G CA 0.435 45.485 45.100 -0.083 0.000 0.642 247 G HN 0.484 nan 8.290 nan 0.000 0.536 248 K N 0.964 121.193 120.400 -0.286 0.000 2.442 248 K HA 0.153 4.473 4.320 -0.000 0.000 0.199 248 K C 1.878 178.385 176.600 -0.156 0.000 1.044 248 K CA 1.406 57.443 56.287 -0.416 0.000 0.941 248 K CB -0.426 31.375 32.500 -1.165 0.000 0.759 248 K HN 1.689 nan 8.250 nan 0.000 0.472 249 G N 1.024 109.819 108.800 -0.009 0.000 2.482 249 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 249 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 249 G C -2.875 172.194 174.900 0.282 0.000 1.271 249 G CA -0.490 44.702 45.100 0.153 0.000 0.944 249 G HN 0.031 nan 8.290 nan 0.000 0.568 250 P HA 0.702 nan 4.420 nan 0.000 0.278 250 P C -0.556 176.876 177.300 0.220 0.000 1.266 250 P CA -0.254 62.997 63.100 0.252 0.000 0.807 250 P CB 1.866 33.764 31.700 0.330 0.000 1.094 251 I N -0.311 120.343 120.570 0.140 0.000 2.787 251 I HA 0.361 4.531 4.170 -0.000 0.000 0.294 251 I C -1.846 174.325 176.117 0.091 0.000 1.365 251 I CA -1.031 60.261 61.300 -0.012 0.000 1.029 251 I CB 1.944 39.763 38.000 -0.301 0.000 1.313 251 I HN 0.139 nan 8.210 nan 0.000 0.431 252 L N 7.019 128.278 121.223 0.060 0.000 2.317 252 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 252 L C -0.840 176.088 176.870 0.096 0.000 1.024 252 L CA -0.387 54.521 54.840 0.113 0.000 0.810 252 L CB 1.533 43.610 42.059 0.029 0.000 1.240 252 L HN 0.631 nan 8.230 nan 0.000 0.427 253 M N 4.262 123.914 119.600 0.086 0.000 2.085 253 M HA 0.281 4.761 4.480 -0.000 0.000 0.309 253 M C -0.785 175.529 176.300 0.023 0.000 0.947 253 M CA -0.395 54.937 55.300 0.053 0.000 0.918 253 M CB 1.678 34.292 32.600 0.024 0.000 1.504 253 M HN 0.478 nan 8.290 nan 0.000 0.420 254 E N 3.851 124.085 120.200 0.057 0.000 2.105 254 E HA 0.246 4.596 4.350 -0.000 0.000 0.285 254 E C -1.522 175.058 176.600 -0.033 0.000 1.055 254 E CA -0.531 55.888 56.400 0.032 0.000 0.843 254 E CB 0.783 30.567 29.700 0.140 0.000 1.067 254 E HN 0.476 nan 8.360 nan 0.000 0.398 255 L N 5.136 126.321 121.223 -0.063 0.000 2.255 255 L HA 0.198 4.538 4.340 -0.000 0.000 0.289 255 L C -0.170 176.664 176.870 -0.060 0.000 1.046 255 L CA 0.110 54.912 54.840 -0.063 0.000 0.816 255 L CB 1.345 43.363 42.059 -0.068 0.000 1.197 255 L HN 0.573 nan 8.230 nan 0.000 0.427 256 Q N 2.370 122.142 119.800 -0.047 0.000 2.267 256 Q HA 0.555 4.895 4.340 -0.000 0.000 0.255 256 Q C -0.074 175.913 176.000 -0.023 0.000 0.923 256 Q CA -0.121 55.665 55.803 -0.028 0.000 0.925 256 Q CB 1.921 30.648 28.738 -0.018 0.000 1.195 256 Q HN 0.681 nan 8.270 nan 0.000 0.417 257 T N 0.988 115.534 114.554 -0.014 0.000 2.637 257 T HA 0.482 4.832 4.350 -0.000 0.000 0.303 257 T C -2.316 172.412 174.700 0.047 0.000 1.288 257 T CA -0.411 61.685 62.100 -0.005 0.000 1.040 257 T CB 1.027 69.861 68.868 -0.056 0.000 1.644 257 T HN 0.527 nan 8.240 nan 0.000 0.480 258 Y N 2.055 122.274 120.300 -0.135 0.000 2.265 258 Y HA 0.377 4.927 4.550 -0.000 0.000 0.324 258 Y C -0.508 175.227 175.900 -0.275 0.000 1.197 258 Y CA -0.791 57.223 58.100 -0.142 0.000 1.318 258 Y CB 0.747 39.152 38.460 -0.091 0.000 1.223 258 Y HN 0.820 nan 8.280 nan 0.000 0.419 259 R N 2.887 123.250 120.500 -0.229 0.000 2.438 259 R HA 0.234 4.574 4.340 -0.000 0.000 0.287 259 R C -0.536 175.789 176.300 0.041 0.000 1.077 259 R CA -0.239 55.767 56.100 -0.157 0.000 1.034 259 R CB 0.691 30.937 30.300 -0.089 0.000 0.993 259 R HN 0.577 nan 8.270 nan 0.000 0.459 260 Y N 0.821 121.277 120.300 0.261 0.000 2.263 260 Y HA 0.014 4.564 4.550 -0.000 0.000 0.292 260 Y C 0.640 176.569 175.900 0.047 0.000 1.130 260 Y CA 0.760 58.988 58.100 0.213 0.000 1.179 260 Y CB -0.543 38.032 38.460 0.190 0.000 0.998 260 Y HN 0.656 nan 8.280 nan 0.000 0.532 275 R N 0.510 121.023 120.500 0.020 0.000 2.356 275 R HA 0.233 4.573 4.340 -0.000 0.000 0.234 275 R C 1.659 177.963 176.300 0.007 0.000 0.929 275 R CA 0.786 56.892 56.100 0.011 0.000 1.084 275 R CB -0.008 30.287 30.300 -0.008 0.000 1.105 275 R HN 0.845 nan 8.270 nan 0.000 0.515 276 E N -0.158 120.053 120.200 0.017 0.000 2.364 276 E HA -0.010 4.340 4.350 -0.000 0.000 0.203 276 E C 1.541 178.145 176.600 0.006 0.000 0.888 276 E CA -0.175 56.227 56.400 0.003 0.000 0.989 276 E CB -0.015 29.686 29.700 0.002 0.000 0.985 276 E HN 0.117 nan 8.360 nan 0.000 0.499 277 E N 0.954 121.176 120.200 0.037 0.000 2.150 277 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 277 E C 1.811 178.411 176.600 0.001 0.000 0.985 277 E CA 1.006 57.431 56.400 0.041 0.000 0.814 277 E CB 0.006 29.767 29.700 0.102 0.000 0.752 277 E HN 0.288 nan 8.360 nan 0.000 0.466 278 I N 1.527 122.142 120.570 0.076 0.000 2.194 278 I HA -0.322 3.848 4.170 -0.000 0.000 0.246 278 I C 2.606 178.666 176.117 -0.096 0.000 1.093 278 I CA 1.290 62.620 61.300 0.050 0.000 1.355 278 I CB -0.402 37.685 38.000 0.146 0.000 1.046 278 I HN 0.098 nan 8.210 nan 0.000 0.413 279 Q N -0.068 119.685 119.800 -0.079 0.000 2.119 279 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 279 Q C 2.241 178.180 176.000 -0.103 0.000 0.972 279 Q CA 1.318 57.060 55.803 -0.103 0.000 0.847 279 Q CB -0.181 28.516 28.738 -0.067 0.000 0.903 279 Q HN 0.585 nan 8.270 nan 0.000 0.433 280 E N -0.436 119.710 120.200 -0.089 0.000 2.158 280 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 280 E C 1.980 178.517 176.600 -0.106 0.000 0.982 280 E CA 0.408 56.761 56.400 -0.078 0.000 0.823 280 E CB 0.421 30.090 29.700 -0.052 0.000 0.766 280 E HN 0.080 nan 8.360 nan 0.000 0.468 281 V N 1.235 121.041 119.914 -0.180 0.000 2.295 281 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 281 V C 2.544 178.578 176.094 -0.100 0.000 1.049 281 V CA 1.818 63.978 62.300 -0.233 0.000 1.024 281 V CB -0.512 30.924 31.823 -0.645 0.000 0.648 281 V HN 0.232 nan 8.190 nan 0.000 0.447 282 R N 0.727 121.171 120.500 -0.094 0.000 2.073 282 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 282 R C 2.312 178.573 176.300 -0.065 0.000 1.134 282 R CA 1.993 58.038 56.100 -0.091 0.000 0.952 282 R CB -0.301 29.782 30.300 -0.361 0.000 0.850 282 R HN 0.662 nan 8.270 nan 0.000 0.433 283 S N -0.517 115.137 115.700 -0.076 0.000 2.603 283 S HA 0.038 4.508 4.470 -0.000 0.000 0.220 283 S C 1.452 176.035 174.600 -0.029 0.000 0.967 283 S CA 0.414 58.586 58.200 -0.047 0.000 0.920 283 S CB 0.329 63.500 63.200 -0.047 0.000 0.773 283 S HN 0.229 nan 8.310 nan 0.000 0.529 284 K N 1.474 121.855 120.400 -0.031 0.000 2.360 284 K HA 0.172 4.492 4.320 -0.000 0.000 0.196 284 K C -0.128 176.466 176.600 -0.010 0.000 1.049 284 K CA 0.536 56.811 56.287 -0.020 0.000 1.049 284 K CB 0.648 33.132 32.500 -0.026 0.000 0.881 284 K HN 0.402 nan 8.250 nan 0.000 0.542 285 S N -0.329 115.369 115.700 -0.003 0.000 2.600 285 S HA 0.021 4.491 4.470 -0.000 0.000 0.167 285 S C -1.220 173.406 174.600 0.044 0.000 0.832 285 S CA -0.985 57.222 58.200 0.011 0.000 0.927 285 S CB -0.737 62.463 63.200 -0.001 0.000 1.678 285 S HN 0.186 nan 8.310 nan 0.000 0.554 286 D N 3.104 123.545 120.400 0.069 0.000 2.424 286 D HA 0.302 4.942 4.640 -0.000 0.000 0.244 286 D C -0.564 175.775 176.300 0.066 0.000 1.134 286 D CA -1.508 52.567 54.000 0.125 0.000 0.881 286 D CB 1.131 41.993 40.800 0.104 0.000 1.191 286 D HN 0.160 nan 8.370 nan 0.000 0.445 287 P HA -0.139 nan 4.420 nan 0.000 0.218 287 P C 1.445 178.753 177.300 0.013 0.000 1.149 287 P CA 1.079 64.182 63.100 0.005 0.000 0.817 287 P CB 0.248 31.932 31.700 -0.027 0.000 0.785 288 I N -1.059 119.528 120.570 0.029 0.000 2.233 288 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 288 I C 2.891 179.074 176.117 0.111 0.000 1.093 288 I CA 1.160 62.487 61.300 0.045 0.000 1.380 288 I CB -0.581 37.404 38.000 -0.024 0.000 1.067 288 I HN -0.186 nan 8.210 nan 0.000 0.413 289 M N 0.315 119.964 119.600 0.082 0.000 2.089 289 M HA -0.277 4.203 4.480 -0.000 0.000 0.257 289 M C 2.444 178.774 176.300 0.050 0.000 1.071 289 M CA 2.058 57.399 55.300 0.069 0.000 1.096 289 M CB -0.599 32.027 32.600 0.044 0.000 1.330 289 M HN 0.283 nan 8.290 nan 0.000 0.403 290 L N -0.348 120.894 121.223 0.032 0.000 1.989 290 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 290 L C 2.540 179.404 176.870 -0.009 0.000 1.071 290 L CA 0.972 55.816 54.840 0.007 0.000 0.749 290 L CB -0.867 41.187 42.059 -0.009 0.000 0.890 290 L HN 0.305 nan 8.230 nan 0.000 0.431 291 L N 0.492 121.716 121.223 0.002 0.000 2.042 291 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 291 L C 2.569 179.450 176.870 0.019 0.000 1.076 291 L CA 1.920 56.758 54.840 -0.002 0.000 0.749 291 L CB -0.567 41.536 42.059 0.073 0.000 0.893 291 L HN 0.136 nan 8.230 nan 0.000 0.432 292 K N -0.663 119.778 120.400 0.067 0.000 2.057 292 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 292 K C 1.544 178.143 176.600 -0.001 0.000 1.049 292 K CA 1.887 58.184 56.287 0.016 0.000 0.931 292 K CB -0.164 32.371 32.500 0.060 0.000 0.714 292 K HN 0.405 nan 8.250 nan 0.000 0.440 293 D N -0.237 120.174 120.400 0.018 0.000 2.347 293 D HA -0.049 4.591 4.640 -0.000 0.000 0.215 293 D C 1.633 177.964 176.300 0.053 0.000 0.976 293 D CA 0.696 54.713 54.000 0.029 0.000 0.884 293 D CB 0.168 40.986 40.800 0.031 0.000 0.915 293 D HN 0.266 nan 8.370 nan 0.000 0.526 294 R N -0.351 120.172 120.500 0.038 0.000 2.087 294 R HA 0.161 4.501 4.340 -0.000 0.000 0.216 294 R C 2.313 178.696 176.300 0.140 0.000 1.114 294 R CA 0.297 56.464 56.100 0.111 0.000 1.002 294 R CB 0.003 30.223 30.300 -0.133 0.000 0.903 294 R HN 0.055 nan 8.270 nan 0.000 0.445 295 M N 0.479 120.088 119.600 0.015 0.000 2.073 295 M HA -0.172 4.308 4.480 -0.000 0.000 0.258 295 M C 2.295 178.580 176.300 -0.026 0.000 1.070 295 M CA 1.717 57.005 55.300 -0.020 0.000 1.103 295 M CB -0.727 31.806 32.600 -0.112 0.000 1.321 295 M HN 0.011 nan 8.290 nan 0.000 0.405 296 V N 1.208 121.109 119.914 -0.021 0.000 2.221 296 V HA -0.255 3.865 4.120 -0.000 0.000 0.242 296 V C 1.372 177.490 176.094 0.041 0.000 1.041 296 V CA 1.935 64.234 62.300 -0.002 0.000 0.995 296 V CB -1.032 30.792 31.823 0.001 0.000 0.635 296 V HN 0.547 nan 8.190 nan 0.000 0.448 297 N N 0.950 119.684 118.700 0.057 0.000 2.668 297 N HA -0.065 4.675 4.740 -0.000 0.000 0.201 297 N C 0.481 176.029 175.510 0.064 0.000 1.408 297 N CA 0.707 53.793 53.050 0.061 0.000 0.905 297 N CB -0.108 38.416 38.487 0.062 0.000 1.093 297 N HN 0.575 nan 8.380 nan 0.000 0.453 298 S N -1.143 114.597 115.700 0.066 0.000 3.093 298 S HA 0.161 4.631 4.470 -0.000 0.000 0.251 298 S C 0.298 174.914 174.600 0.026 0.000 0.905 298 S CA -0.726 57.492 58.200 0.030 0.000 1.124 298 S CB -0.225 62.971 63.200 -0.007 0.000 1.124 298 S HN 0.231 nan 8.310 nan 0.000 0.574 299 N N 0.813 119.539 118.700 0.044 0.000 2.681 299 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 299 N C 0.461 175.870 175.510 -0.168 0.000 1.133 299 N CA 1.199 54.294 53.050 0.075 0.000 0.732 299 N CB -1.891 36.718 38.487 0.202 0.000 1.107 299 N HN 0.702 nan 8.380 nan 0.000 0.559 300 L N -2.145 118.957 121.223 -0.202 0.000 2.291 300 L HA 0.203 4.543 4.340 -0.000 0.000 0.214 300 L C 1.095 177.588 176.870 -0.629 0.000 1.120 300 L CA 1.100 55.760 54.840 -0.300 0.000 0.799 300 L CB -0.272 41.735 42.059 -0.087 0.000 0.925 300 L HN 0.441 nan 8.230 nan 0.000 0.446 301 A N -1.430 120.935 122.820 -0.759 0.000 2.566 301 A HA 0.528 4.848 4.320 -0.000 0.000 0.290 301 A C -0.796 176.569 177.584 -0.365 0.000 1.071 301 A CA -0.273 51.279 52.037 -0.807 0.000 0.658 301 A CB 0.939 19.695 19.000 -0.406 0.000 1.285 301 A HN -0.033 nan 8.150 nan 0.000 0.427 302 S N -0.126 115.576 115.700 0.003 0.000 2.565 302 S HA 0.494 4.964 4.470 -0.000 0.000 0.290 302 S C 0.902 175.522 174.600 0.034 0.000 1.150 302 S CA 0.095 58.419 58.200 0.207 0.000 1.058 302 S CB 1.422 64.830 63.200 0.348 0.000 1.032 302 S HN 1.958 nan 8.310 nan 0.000 0.510 303 V N 2.293 122.224 119.914 0.029 0.000 2.392 303 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 303 V C 2.162 178.249 176.094 -0.012 0.000 1.059 303 V CA 2.551 64.843 62.300 -0.013 0.000 1.051 303 V CB -0.989 30.835 31.823 0.003 0.000 0.658 303 V HN 0.999 nan 8.190 nan 0.000 0.455 304 E N -0.144 120.066 120.200 0.016 0.000 2.072 304 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 304 E C 2.188 178.795 176.600 0.013 0.000 0.985 304 E CA 1.440 57.849 56.400 0.015 0.000 0.801 304 E CB -0.253 29.460 29.700 0.022 0.000 0.750 304 E HN 0.675 nan 8.360 nan 0.000 0.452 305 E N 0.492 120.709 120.200 0.028 0.000 2.065 305 E HA -0.234 4.116 4.350 -0.000 0.000 0.201 305 E C 2.106 178.681 176.600 -0.042 0.000 1.016 305 E CA 1.186 57.595 56.400 0.015 0.000 0.818 305 E CB -0.218 29.503 29.700 0.035 0.000 0.749 305 E HN 0.261 nan 8.360 nan 0.000 0.453 306 L N 0.478 121.630 121.223 -0.118 0.000 2.046 306 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 306 L C 2.526 179.357 176.870 -0.065 0.000 1.077 306 L CA 0.985 55.686 54.840 -0.232 0.000 0.747 306 L CB -0.364 41.419 42.059 -0.460 0.000 0.896 306 L HN 0.024 nan 8.230 nan 0.000 0.432 307 K N 0.657 121.041 120.400 -0.026 0.000 2.281 307 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 307 K C 1.810 178.429 176.600 0.031 0.000 1.046 307 K CA 1.281 57.578 56.287 0.017 0.000 0.938 307 K CB -0.004 32.504 32.500 0.013 0.000 0.737 307 K HN 0.365 nan 8.250 nan 0.000 0.458 308 E N -0.645 119.570 120.200 0.025 0.000 2.122 308 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 308 E C 1.744 178.373 176.600 0.049 0.000 0.977 308 E CA 1.152 57.571 56.400 0.032 0.000 0.820 308 E CB -0.034 29.682 29.700 0.026 0.000 0.770 308 E HN 0.329 nan 8.360 nan 0.000 0.462 309 I N 1.403 122.016 120.570 0.071 0.000 2.439 309 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 309 I C 1.483 177.675 176.117 0.124 0.000 1.139 309 I CA 0.650 62.015 61.300 0.108 0.000 1.438 309 I CB -0.338 37.765 38.000 0.172 0.000 1.085 309 I HN -0.069 nan 8.210 nan 0.000 0.427 310 D N 1.604 122.095 120.400 0.151 0.000 2.133 310 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 310 D C 2.423 178.756 176.300 0.054 0.000 0.997 310 D CA 1.416 55.482 54.000 0.110 0.000 0.840 310 D CB -0.374 40.492 40.800 0.111 0.000 0.947 310 D HN 0.255 nan 8.370 nan 0.000 0.452 311 V N 1.358 121.300 119.914 0.046 0.000 2.515 311 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 311 V C 2.299 178.406 176.094 0.021 0.000 1.058 311 V CA 1.401 63.718 62.300 0.028 0.000 1.064 311 V CB -0.467 31.370 31.823 0.024 0.000 0.675 311 V HN 0.192 nan 8.190 nan 0.000 0.461 312 E N 0.304 120.521 120.200 0.028 0.000 2.028 312 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 312 E C 2.366 178.971 176.600 0.008 0.000 0.988 312 E CA 1.392 57.805 56.400 0.021 0.000 0.799 312 E CB -0.283 29.435 29.700 0.031 0.000 0.755 312 E HN 0.448 nan 8.360 nan 0.000 0.447 313 V N 1.560 121.478 119.914 0.007 0.000 2.343 313 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 313 V C 2.422 178.496 176.094 -0.033 0.000 1.051 313 V CA 1.684 63.969 62.300 -0.024 0.000 1.036 313 V CB -0.482 31.317 31.823 -0.041 0.000 0.654 313 V HN 0.118 nan 8.190 nan 0.000 0.451 314 R N 0.833 121.323 120.500 -0.018 0.000 2.153 314 R HA -0.243 4.097 4.340 -0.000 0.000 0.252 314 R C 2.132 178.423 176.300 -0.015 0.000 1.158 314 R CA 2.162 58.252 56.100 -0.016 0.000 0.975 314 R CB -0.573 29.725 30.300 -0.003 0.000 0.871 314 R HN 0.473 nan 8.270 nan 0.000 0.450 315 K N -0.104 120.290 120.400 -0.010 0.000 2.076 315 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 315 K C 1.877 178.468 176.600 -0.014 0.000 1.051 315 K CA 1.524 57.807 56.287 -0.007 0.000 0.949 315 K CB -0.216 32.284 32.500 -0.000 0.000 0.726 315 K HN 0.079 nan 8.250 nan 0.000 0.443 316 E N 0.348 120.534 120.200 -0.023 0.000 2.085 316 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 316 E C 1.722 178.294 176.600 -0.047 0.000 0.994 316 E CA 1.335 57.714 56.400 -0.036 0.000 0.801 316 E CB -0.162 29.509 29.700 -0.048 0.000 0.743 316 E HN 0.231 nan 8.360 nan 0.000 0.453 317 I N 0.784 121.320 120.570 -0.058 0.000 2.179 317 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 317 I C 2.241 178.342 176.117 -0.026 0.000 1.088 317 I CA 1.292 62.557 61.300 -0.058 0.000 1.357 317 I CB -1.290 36.670 38.000 -0.067 0.000 1.051 317 I HN 0.159 nan 8.210 nan 0.000 0.409 318 E N 1.145 121.336 120.200 -0.016 0.000 2.085 318 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 318 E C 1.910 178.519 176.600 0.015 0.000 0.994 318 E CA 1.340 57.740 56.400 -0.000 0.000 0.801 318 E CB -0.234 29.466 29.700 0.001 0.000 0.743 318 E HN 0.395 nan 8.360 nan 0.000 0.453 319 D N -0.605 119.801 120.400 0.011 0.000 2.104 319 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 319 D C 1.729 178.061 176.300 0.055 0.000 0.994 319 D CA 1.612 55.626 54.000 0.024 0.000 0.830 319 D CB -0.090 40.710 40.800 -0.001 0.000 0.959 319 D HN 0.270 nan 8.370 nan 0.000 0.452 320 A N 1.346 124.186 122.820 0.034 0.000 1.873 320 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 320 A C 2.370 180.029 177.584 0.124 0.000 1.186 320 A CA 2.136 54.220 52.037 0.079 0.000 0.616 320 A CB -0.726 18.284 19.000 0.018 0.000 0.823 320 A HN 0.245 nan 8.150 nan 0.000 0.442 321 A N -0.117 122.737 122.820 0.057 0.000 1.940 321 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 321 A C 2.169 179.784 177.584 0.052 0.000 1.176 321 A CA 2.262 54.324 52.037 0.042 0.000 0.631 321 A CB -0.635 18.373 19.000 0.013 0.000 0.814 321 A HN 0.725 nan 8.150 nan 0.000 0.446 322 Q N -0.829 119.009 119.800 0.064 0.000 2.030 322 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 322 Q C 1.779 177.836 176.000 0.094 0.000 0.986 322 Q CA 2.450 58.291 55.803 0.065 0.000 0.843 322 Q CB -0.790 27.986 28.738 0.064 0.000 0.904 322 Q HN 0.575 nan 8.270 nan 0.000 0.420 323 F N 0.640 120.586 119.950 -0.007 0.000 2.134 323 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 323 F C 2.023 177.822 175.800 -0.003 0.000 1.097 323 F CA 1.761 59.759 58.000 -0.003 0.000 1.264 323 F CB -0.656 38.343 39.000 -0.001 0.000 1.001 323 F HN 0.224 nan 8.300 nan 0.000 0.479 324 A N -0.863 121.974 122.820 0.027 0.000 2.167 324 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 324 A C 1.914 179.439 177.584 -0.098 0.000 1.151 324 A CA 1.573 53.573 52.037 -0.063 0.000 0.735 324 A CB -1.237 17.802 19.000 0.066 0.000 0.802 324 A HN 0.516 nan 8.150 nan 0.000 0.467 325 T N -4.831 109.677 114.554 -0.077 0.000 3.001 325 T HA 0.504 4.854 4.350 -0.000 0.000 0.251 325 T C 1.486 176.129 174.700 -0.095 0.000 1.040 325 T CA 0.753 62.810 62.100 -0.072 0.000 0.985 325 T CB 0.400 69.247 68.868 -0.035 0.000 1.011 325 T HN 0.353 nan 8.240 nan 0.000 0.509 326 A N 1.157 123.899 122.820 -0.130 0.000 2.115 326 A HA 0.309 4.629 4.320 -0.000 0.000 0.211 326 A C 0.829 178.305 177.584 -0.179 0.000 1.169 326 A CA -0.026 51.940 52.037 -0.119 0.000 0.787 326 A CB -0.298 18.658 19.000 -0.075 0.000 0.858 326 A HN 0.452 nan 8.150 nan 0.000 0.474 327 D N 1.417 121.623 120.400 -0.323 0.000 2.383 327 D HA 0.290 4.929 4.640 -0.000 0.000 0.252 327 D C -2.262 173.917 176.300 -0.201 0.000 1.166 327 D CA -1.506 52.283 54.000 -0.352 0.000 0.879 327 D CB 0.944 41.336 40.800 -0.679 0.000 1.164 327 D HN 0.155 nan 8.370 nan 0.000 0.462 328 P HA 0.032 nan 4.420 nan 0.000 0.272 328 P C 0.011 177.263 177.300 -0.080 0.000 1.230 328 P CA -0.261 62.785 63.100 -0.089 0.000 0.788 328 P CB 0.658 32.321 31.700 -0.062 0.000 0.949 329 E N 1.409 121.572 120.200 -0.062 0.000 2.494 329 E HA 0.002 4.352 4.350 -0.000 0.000 0.262 329 E C -1.812 174.759 176.600 -0.049 0.000 1.294 329 E CA -0.812 55.557 56.400 -0.052 0.000 1.062 329 E CB -0.663 29.011 29.700 -0.043 0.000 0.982 329 E HN 0.444 nan 8.360 nan 0.000 0.495 330 P HA 0.177 nan 4.420 nan 0.000 0.281 330 P C -2.461 174.800 177.300 -0.066 0.000 1.249 330 P CA -1.360 61.710 63.100 -0.051 0.000 0.810 330 P CB 0.039 31.709 31.700 -0.050 0.000 1.008 331 P HA 0.089 nan 4.420 nan 0.000 0.271 331 P C 0.706 177.939 177.300 -0.113 0.000 1.216 331 P CA -0.334 62.717 63.100 -0.081 0.000 0.776 331 P CB 0.818 32.468 31.700 -0.084 0.000 0.881 332 L N 2.836 124.013 121.223 -0.076 0.000 2.376 332 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 332 L C 1.749 178.574 176.870 -0.075 0.000 1.133 332 L CA 1.367 56.161 54.840 -0.076 0.000 0.816 332 L CB -0.947 41.113 42.059 0.002 0.000 0.933 332 L HN 0.375 nan 8.230 nan 0.000 0.449 333 E N -0.503 119.657 120.200 -0.068 0.000 2.526 333 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 333 E C 0.616 177.012 176.600 -0.341 0.000 1.091 333 E CA 0.572 56.928 56.400 -0.073 0.000 0.880 333 E CB -0.171 29.500 29.700 -0.049 0.000 0.873 333 E HN 0.694 nan 8.360 nan 0.000 0.527 334 E N 0.446 120.361 120.200 -0.474 0.000 2.660 334 E HA 0.151 4.501 4.350 -0.000 0.000 0.216 334 E C 1.432 177.709 176.600 -0.539 0.000 0.986 334 E CA -0.222 55.644 56.400 -0.890 0.000 1.037 334 E CB 0.394 29.620 29.700 -0.790 0.000 1.041 334 E HN 0.175 nan 8.360 nan 0.000 0.480 335 L N -0.048 120.911 121.223 -0.440 0.000 2.079 335 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 335 L C 1.756 178.427 176.870 -0.331 0.000 1.081 335 L CA 1.865 56.446 54.840 -0.433 0.000 0.752 335 L CB -0.014 41.615 42.059 -0.717 0.000 0.896 335 L HN 0.193 nan 8.230 nan 0.000 0.433 336 G N -1.817 106.826 108.800 -0.262 0.000 3.141 336 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.218 336 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.218 336 G C -0.155 174.741 174.900 -0.007 0.000 1.170 336 G CA -0.425 44.604 45.100 -0.119 0.000 0.769 336 G HN 0.203 nan 8.290 nan 0.000 0.546 337 Y N 1.098 121.216 120.300 -0.303 0.000 2.425 337 Y HA 0.222 4.772 4.550 -0.000 0.000 0.331 337 Y C 1.109 176.784 175.900 -0.375 0.000 1.157 337 Y CA -0.627 57.182 58.100 -0.485 0.000 1.372 337 Y CB 0.316 38.340 38.460 -0.727 0.000 1.253 337 Y HN 0.410 nan 8.280 nan 0.000 0.536 338 H N 1.361 120.456 119.070 0.040 0.000 2.973 338 H HA -0.179 4.377 4.556 -0.000 0.000 0.285 338 H C 0.892 176.212 175.328 -0.014 0.000 1.277 338 H CA 0.705 56.766 56.048 0.022 0.000 1.137 338 H CB -1.786 28.002 29.762 0.042 0.000 1.326 338 H HN 0.726 nan 8.280 nan 0.000 0.398 339 I N -0.920 119.658 120.570 0.013 0.000 2.277 339 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 339 I C 0.513 176.514 176.117 -0.193 0.000 1.094 339 I CA 1.258 62.464 61.300 -0.157 0.000 1.393 339 I CB 0.085 37.911 38.000 -0.289 0.000 1.078 339 I HN 0.008 nan 8.210 nan 0.000 0.417 340 Y N 0.023 120.435 120.300 0.187 0.000 2.446 340 Y HA 0.369 4.919 4.550 -0.000 0.000 0.345 340 Y C 0.426 176.389 175.900 0.105 0.000 0.984 340 Y CA -1.975 56.193 58.100 0.114 0.000 1.058 340 Y CB 1.411 39.918 38.460 0.077 0.000 1.220 340 Y HN -0.137 nan 8.280 nan 0.000 0.455 341 S N 0.579 116.418 115.700 0.231 0.000 2.562 341 S HA 0.480 4.950 4.470 -0.000 0.000 0.275 341 S C 0.268 174.933 174.600 0.107 0.000 1.281 341 S CA 0.080 58.365 58.200 0.140 0.000 1.045 341 S CB 0.761 64.010 63.200 0.082 0.000 0.962 341 S HN 0.846 nan 8.310 nan 0.000 0.503 342 S N 0.843 116.595 115.700 0.087 0.000 3.593 342 S HA -0.110 4.360 4.470 -0.000 0.000 0.301 342 S C -0.586 174.040 174.600 0.044 0.000 1.209 342 S CA 1.072 59.304 58.200 0.053 0.000 0.878 342 S CB -1.937 61.280 63.200 0.029 0.000 1.000 342 S HN 0.901 nan 8.310 nan 0.000 0.578 343 D N 1.353 121.800 120.400 0.079 0.000 2.340 343 D HA 0.543 5.183 4.640 -0.000 0.000 0.243 343 D C -2.090 174.267 176.300 0.094 0.000 0.988 343 D CA -1.331 52.705 54.000 0.061 0.000 0.959 343 D CB 0.895 41.729 40.800 0.056 0.000 1.226 343 D HN 0.076 nan 8.370 nan 0.000 0.509 344 P HA 0.179 nan 4.420 nan 0.000 0.269 344 P C -2.523 174.899 177.300 0.204 0.000 1.215 344 P CA -0.865 62.293 63.100 0.097 0.000 0.780 344 P CB -0.542 31.197 31.700 0.066 0.000 0.898 345 P HA 0.113 nan 4.420 nan 0.000 0.268 345 P C -0.529 176.943 177.300 0.286 0.000 1.208 345 P CA 0.589 63.768 63.100 0.133 0.000 0.777 345 P CB 0.026 31.730 31.700 0.007 0.000 0.875 346 F N -2.202 117.760 119.950 0.020 0.000 2.831 346 F HA 0.612 5.139 4.527 -0.000 0.000 0.318 346 F C -0.648 175.181 175.800 0.049 0.000 1.174 346 F CA -1.333 56.690 58.000 0.038 0.000 0.918 346 F CB 0.864 39.900 39.000 0.060 0.000 1.364 346 F HN 0.165 nan 8.300 nan 0.000 0.475 347 E N 0.474 120.738 120.200 0.107 0.000 2.227 347 E HA 0.719 5.069 4.350 -0.000 0.000 0.268 347 E C -1.477 175.145 176.600 0.036 0.000 0.990 347 E CA -1.252 55.141 56.400 -0.013 0.000 0.856 347 E CB 2.566 32.286 29.700 0.032 0.000 1.159 347 E HN 0.456 nan 8.360 nan 0.000 0.401 348 V N 1.779 121.705 119.914 0.020 0.000 2.638 348 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 348 V C -0.287 175.879 176.094 0.121 0.000 1.052 348 V CA -0.817 61.539 62.300 0.094 0.000 0.885 348 V CB 1.825 33.687 31.823 0.064 0.000 0.999 348 V HN 0.562 nan 8.190 nan 0.000 0.424 349 R N 2.315 122.875 120.500 0.099 0.000 2.389 349 R HA 0.512 4.852 4.340 -0.000 0.000 0.295 349 R C 0.621 176.996 176.300 0.125 0.000 1.075 349 R CA 0.382 56.516 56.100 0.055 0.000 1.005 349 R CB 1.043 31.355 30.300 0.019 0.000 0.987 349 R HN 0.929 nan 8.270 nan 0.000 0.452 350 G N 1.759 110.617 108.800 0.097 0.000 2.975 350 G HA2 0.243 4.203 3.960 -0.000 0.000 0.159 350 G HA3 0.243 4.203 3.960 -0.000 0.000 0.159 350 G C 0.687 175.662 174.900 0.126 0.000 1.525 350 G CA 0.295 45.532 45.100 0.227 0.000 1.075 350 G HN 0.702 nan 8.290 nan 0.000 0.574 351 A N -0.300 122.597 122.820 0.128 0.000 1.972 351 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 351 A C 1.143 178.774 177.584 0.078 0.000 1.169 351 A CA 2.125 54.220 52.037 0.097 0.000 0.635 351 A CB -0.750 18.309 19.000 0.098 0.000 0.810 351 A HN 0.857 nan 8.150 nan 0.000 0.446 352 N N -2.909 115.839 118.700 0.080 0.000 2.774 352 N HA 0.229 4.969 4.740 -0.000 0.000 0.264 352 N C 0.125 175.623 175.510 -0.021 0.000 1.415 352 N CA -0.145 52.953 53.050 0.079 0.000 0.815 352 N CB 0.211 38.836 38.487 0.229 0.000 1.514 352 N HN 0.114 nan 8.380 nan 0.000 0.523 353 Q N -0.649 118.997 119.800 -0.256 0.000 2.515 353 Q HA -0.039 4.301 4.340 -0.000 0.000 0.212 353 Q C -0.353 175.350 176.000 -0.496 0.000 0.970 353 Q CA 0.802 56.335 55.803 -0.451 0.000 0.941 353 Q CB -0.110 28.250 28.738 -0.630 0.000 0.998 353 Q HN 0.742 nan 8.270 nan 0.000 0.518 354 W N 0.817 122.091 121.300 -0.043 0.000 2.996 354 W HA 0.333 4.993 4.660 -0.000 0.000 0.270 354 W C 0.372 176.831 176.519 -0.100 0.000 1.280 354 W CA -0.522 56.788 57.345 -0.058 0.000 1.549 354 W CB 0.422 29.854 29.460 -0.047 0.000 1.079 354 W HN -0.012 nan 8.180 nan 0.000 0.629 355 I N 2.433 123.036 120.570 0.054 0.000 2.363 355 I HA 0.037 4.207 4.170 -0.000 0.000 0.292 355 I C 0.042 175.997 176.117 -0.270 0.000 1.075 355 I CA 0.543 61.756 61.300 -0.145 0.000 1.333 355 I CB 0.182 38.088 38.000 -0.156 0.000 1.415 355 I HN -0.376 nan 8.210 nan 0.000 0.502 356 K N 6.289 126.499 120.400 -0.316 0.000 2.203 356 K HA 0.675 4.995 4.320 -0.000 0.000 0.251 356 K C -1.191 175.149 176.600 -0.432 0.000 0.944 356 K CA -0.564 55.563 56.287 -0.267 0.000 0.829 356 K CB 1.865 34.294 32.500 -0.119 0.000 1.125 356 K HN 0.187 nan 8.250 nan 0.000 0.430 357 F N 1.105 121.035 119.950 -0.032 0.000 2.540 357 F HA 0.348 4.875 4.527 -0.000 0.000 0.317 357 F C 0.343 176.099 175.800 -0.072 0.000 1.104 357 F CA -0.942 57.031 58.000 -0.046 0.000 0.913 357 F CB 1.712 40.678 39.000 -0.057 0.000 1.170 357 F HN 0.206 nan 8.300 nan 0.000 0.450 358 K N 1.494 121.987 120.400 0.155 0.000 2.350 358 K HA 0.296 4.616 4.320 -0.000 0.000 0.279 358 K C -0.364 176.259 176.600 0.037 0.000 1.027 358 K CA 0.057 56.379 56.287 0.058 0.000 0.969 358 K CB 0.972 33.536 32.500 0.107 0.000 0.954 358 K HN 0.638 nan 8.250 nan 0.000 0.474 359 S N 3.605 119.115 115.700 -0.316 0.000 2.474 359 S HA 0.412 4.882 4.470 -0.000 0.000 0.321 359 S C -0.961 173.300 174.600 -0.566 0.000 1.080 359 S CA -0.821 57.060 58.200 -0.530 0.000 1.106 359 S CB 0.620 63.145 63.200 -1.124 0.000 0.984 359 S HN 0.414 nan 8.310 nan 0.000 0.464 360 V N 2.712 122.181 119.914 -0.740 0.000 2.680 360 V HA 0.737 4.857 4.120 -0.000 0.000 0.309 360 V C 0.438 176.282 176.094 -0.417 0.000 1.052 360 V CA -0.752 61.207 62.300 -0.568 0.000 0.908 360 V CB 1.310 32.711 31.823 -0.704 0.000 1.001 360 V HN 0.726 nan 8.190 nan 0.000 0.431 361 S N 0.000 115.642 115.700 -0.097 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.250 58.200 0.083 0.000 1.107 361 S CB 0.000 63.266 63.200 0.109 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517