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 3hot_1_B DATA FIRST_RESID 5 DATA SEQUENCE VPNKEQTRTV LIFCFHLKKT AAESHRMLVE AFGEQVPTVK TCERWFQRFK DATA SEQUENCE SGDFDVDDKE HGKPPKRYED AELQALLDED DAQTQKQLAE QLEVSQQAVS DATA SEQUENCE NRLREMGKIQ KVGRWVPHEL NERQMERRKN TcEILLSRYK RKSFLHRIVT DATA SEQUENCE GDEKWIFFVN PKRKKSYVDP GQPATSTARP NRFGKKTMLC VWWDQSGVIY DATA SEQUENCE YELLKPGETV NAARYQQQLI NLNRALQRKR PEYQKXXXRV IFLHDNAPSH DATA SEQUENCE TARAVRDTLE TLNWEVLPHA AYSPDLAPSD YHLFASMGHA LAEQRFDSYE DATA SEQUENCE SVKKWLDEWF AAKDDEFYWR GIHKLPERWE KcVASDGKYF E 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.920 176.094 -0.290 0.000 1.182 5 V CA 0.000 62.136 62.300 -0.273 0.000 1.235 5 V CB 0.000 31.753 31.823 -0.117 0.000 1.184 6 P HA 0.436 nan 4.420 nan 0.000 0.275 6 P C -0.579 176.643 177.300 -0.130 0.000 1.270 6 P CA -0.150 62.759 63.100 -0.319 0.000 0.791 6 P CB 1.077 32.566 31.700 -0.351 0.000 1.089 7 N N -1.705 116.951 118.700 -0.074 0.000 2.966 7 N HA 0.295 5.033 4.740 -0.003 0.000 0.314 7 N C 0.092 175.622 175.510 0.032 0.000 1.397 7 N CA -0.913 52.129 53.050 -0.012 0.000 0.776 7 N CB 0.940 39.421 38.487 -0.009 0.000 1.576 7 N HN -0.034 nan 8.380 nan 0.000 0.592 8 K N -0.791 119.649 120.400 0.065 0.000 2.525 8 K HA 0.091 4.409 4.320 -0.003 0.000 0.192 8 K C 0.868 177.556 176.600 0.146 0.000 1.029 8 K CA 0.728 57.088 56.287 0.123 0.000 1.029 8 K CB 0.072 32.651 32.500 0.130 0.000 0.814 8 K HN 0.596 nan 8.250 nan 0.000 0.503 9 E N 0.826 121.077 120.200 0.086 0.000 2.288 9 E HA -0.006 4.342 4.350 -0.003 0.000 0.200 9 E C 1.490 178.104 176.600 0.022 0.000 0.880 9 E CA 0.031 56.470 56.400 0.065 0.000 0.971 9 E CB 0.225 29.954 29.700 0.048 0.000 0.954 9 E HN 0.233 nan 8.360 nan 0.000 0.489 10 Q N 0.093 119.898 119.800 0.009 0.000 2.308 10 Q HA -0.139 4.199 4.340 -0.003 0.000 0.209 10 Q C 1.760 177.781 176.000 0.035 0.000 0.985 10 Q CA 1.787 57.588 55.803 -0.004 0.000 0.881 10 Q CB 0.027 28.736 28.738 -0.048 0.000 0.917 10 Q HN 0.183 nan 8.270 nan 0.000 0.443 11 T N -0.218 114.371 114.554 0.059 0.000 2.851 11 T HA -0.084 4.264 4.350 -0.003 0.000 0.262 11 T C 1.620 176.337 174.700 0.028 0.000 1.043 11 T CA 0.672 62.833 62.100 0.103 0.000 1.140 11 T CB -0.016 68.945 68.868 0.156 0.000 0.872 11 T HN 0.226 nan 8.240 nan 0.000 0.446 12 R N 0.686 121.140 120.500 -0.077 0.000 2.115 12 R HA -0.062 4.276 4.340 -0.003 0.000 0.226 12 R C 2.136 178.346 176.300 -0.150 0.000 1.100 12 R CA 1.327 57.208 56.100 -0.365 0.000 0.980 12 R CB -0.564 29.348 30.300 -0.646 0.000 0.875 12 R HN 0.285 nan 8.270 nan 0.000 0.445 13 T N 0.539 115.055 114.554 -0.063 0.000 2.788 13 T HA -0.077 4.271 4.350 -0.003 0.000 0.268 13 T C 1.772 176.493 174.700 0.035 0.000 1.044 13 T CA 1.408 63.496 62.100 -0.020 0.000 1.139 13 T CB -0.026 68.829 68.868 -0.022 0.000 0.867 13 T HN 0.046 nan 8.240 nan 0.000 0.454 14 V N 0.782 120.739 119.914 0.072 0.000 2.591 14 V HA 0.007 4.125 4.120 -0.003 0.000 0.249 14 V C 2.232 178.412 176.094 0.143 0.000 1.053 14 V CA 0.986 63.380 62.300 0.157 0.000 1.068 14 V CB -0.425 31.515 31.823 0.195 0.000 0.689 14 V HN 0.311 nan 8.190 nan 0.000 0.462 15 L N -0.625 120.627 121.223 0.048 0.000 2.240 15 L HA 0.027 4.365 4.340 -0.003 0.000 0.211 15 L C 2.030 178.703 176.870 -0.328 0.000 1.106 15 L CA 1.416 56.265 54.840 0.014 0.000 0.793 15 L CB -0.528 41.595 42.059 0.107 0.000 0.927 15 L HN 0.249 nan 8.230 nan 0.000 0.446 16 I N -1.628 118.729 120.570 -0.355 0.000 2.315 16 I HA -0.322 3.846 4.170 -0.003 0.000 0.248 16 I C 2.390 178.521 176.117 0.023 0.000 1.117 16 I CA 1.106 62.158 61.300 -0.413 0.000 1.404 16 I CB 0.016 37.984 38.000 -0.052 0.000 1.071 16 I HN 0.245 nan 8.210 nan 0.000 0.419 17 F N 1.552 121.475 119.950 -0.044 0.000 2.039 17 F HA -0.255 4.270 4.527 -0.003 0.000 0.294 17 F C 2.610 178.434 175.800 0.041 0.000 1.130 17 F CA 1.797 59.810 58.000 0.022 0.000 1.189 17 F CB -1.052 37.945 39.000 -0.005 0.000 0.983 17 F HN 0.129 nan 8.300 nan 0.000 0.471 18 C N 0.599 119.836 119.300 -0.104 0.000 2.401 18 C HA -0.183 4.275 4.460 -0.003 0.000 0.286 18 C C 2.627 177.550 174.990 -0.113 0.000 1.332 18 C CA 0.887 59.797 59.018 -0.179 0.000 1.795 18 C CB -2.207 25.545 27.740 0.019 0.000 1.922 18 C HN 0.635 nan 8.230 nan 0.000 0.520 19 F N 1.041 120.802 119.950 -0.314 0.000 2.060 19 F HA -0.141 4.384 4.527 -0.003 0.000 0.295 19 F C 2.738 178.260 175.800 -0.463 0.000 1.120 19 F CA 1.871 59.520 58.000 -0.584 0.000 1.205 19 F CB -0.699 37.667 39.000 -1.056 0.000 0.986 19 F HN 0.341 nan 8.300 nan 0.000 0.470 20 H N 0.349 119.318 119.070 -0.168 0.000 2.456 20 H HA -0.042 4.512 4.556 -0.003 0.000 0.296 20 H C 1.998 177.160 175.328 -0.277 0.000 1.079 20 H CA 1.435 57.374 56.048 -0.182 0.000 1.322 20 H CB -0.442 29.280 29.762 -0.066 0.000 1.388 20 H HN 0.310 nan 8.280 nan 0.000 0.538 21 L N 0.913 121.974 121.223 -0.269 0.000 2.675 21 L HA -0.050 4.288 4.340 -0.003 0.000 0.239 21 L C 0.628 177.353 176.870 -0.241 0.000 1.151 21 L CA 0.185 54.851 54.840 -0.289 0.000 0.905 21 L CB -0.027 41.774 42.059 -0.429 0.000 1.057 21 L HN 0.052 nan 8.230 nan 0.000 0.435 22 K N -0.955 119.264 120.400 -0.301 0.000 3.274 22 K HA -0.149 4.169 4.320 -0.003 0.000 0.300 22 K C -0.025 176.455 176.600 -0.200 0.000 1.230 22 K CA 0.869 56.980 56.287 -0.293 0.000 0.884 22 K CB -1.252 31.126 32.500 -0.204 0.000 1.242 22 K HN 0.259 nan 8.250 nan 0.000 0.467 23 K N 1.388 121.693 120.400 -0.159 0.000 2.237 23 K HA 0.136 4.454 4.320 -0.003 0.000 0.270 23 K C 1.207 177.850 176.600 0.073 0.000 1.015 23 K CA 0.157 56.414 56.287 -0.049 0.000 0.949 23 K CB 0.730 33.209 32.500 -0.034 0.000 0.976 23 K HN 0.369 nan 8.250 nan 0.000 0.472 24 T N -1.659 112.943 114.554 0.079 0.000 2.754 24 T HA 0.313 4.661 4.350 -0.003 0.000 0.286 24 T C 1.482 176.226 174.700 0.073 0.000 0.997 24 T CA -0.026 62.169 62.100 0.160 0.000 0.982 24 T CB 0.964 69.867 68.868 0.059 0.000 1.027 24 T HN 0.446 nan 8.240 nan 0.000 0.529 25 A N 1.290 124.020 122.820 -0.150 0.000 1.834 25 A HA 0.173 4.491 4.320 -0.003 0.000 0.216 25 A C 2.717 180.142 177.584 -0.265 0.000 1.203 25 A CA 2.124 53.770 52.037 -0.652 0.000 0.621 25 A CB -1.702 16.997 19.000 -0.502 0.000 0.841 25 A HN 1.461 nan 8.150 nan 0.000 0.446 26 A N -0.995 121.750 122.820 -0.126 0.000 2.131 26 A HA -0.146 4.172 4.320 -0.003 0.000 0.220 26 A C 1.861 179.434 177.584 -0.019 0.000 1.158 26 A CA 1.936 53.936 52.037 -0.061 0.000 0.665 26 A CB -0.516 18.451 19.000 -0.056 0.000 0.795 26 A HN 0.697 nan 8.150 nan 0.000 0.460 27 E N -0.497 119.685 120.200 -0.030 0.000 2.072 27 E HA -0.062 4.286 4.350 -0.003 0.000 0.190 27 E C 2.053 178.650 176.600 -0.006 0.000 0.982 27 E CA 1.143 57.536 56.400 -0.011 0.000 0.803 27 E CB 0.037 29.731 29.700 -0.009 0.000 0.755 27 E HN 0.551 nan 8.360 nan 0.000 0.453 28 S N -0.985 114.704 115.700 -0.018 0.000 2.461 28 S HA -0.097 4.371 4.470 -0.003 0.000 0.228 28 S C 1.517 176.113 174.600 -0.006 0.000 1.005 28 S CA 0.644 58.836 58.200 -0.013 0.000 0.942 28 S CB -0.210 62.991 63.200 0.002 0.000 0.776 28 S HN 0.386 nan 8.310 nan 0.000 0.514 29 H N 1.708 120.740 119.070 -0.063 0.000 2.357 29 H HA 0.086 4.640 4.556 -0.003 0.000 0.301 29 H C 2.268 177.573 175.328 -0.038 0.000 1.082 29 H CA 1.399 57.424 56.048 -0.039 0.000 1.342 29 H CB 0.117 29.858 29.762 -0.036 0.000 1.389 29 H HN 0.191 nan 8.280 nan 0.000 0.511 30 R N -0.301 120.274 120.500 0.125 0.000 2.096 30 R HA -0.183 4.155 4.340 -0.003 0.000 0.240 30 R C 2.386 178.670 176.300 -0.026 0.000 1.139 30 R CA 2.111 58.249 56.100 0.062 0.000 0.952 30 R CB -0.257 30.062 30.300 0.031 0.000 0.854 30 R HN 0.427 nan 8.270 nan 0.000 0.436 31 M N -0.017 119.547 119.600 -0.060 0.000 2.132 31 M HA -0.138 4.340 4.480 -0.003 0.000 0.263 31 M C 2.154 178.328 176.300 -0.210 0.000 1.065 31 M CA 1.171 56.404 55.300 -0.112 0.000 1.122 31 M CB -0.326 32.219 32.600 -0.092 0.000 1.365 31 M HN 0.071 nan 8.290 nan 0.000 0.411 32 L N 0.109 121.197 121.223 -0.226 0.000 2.131 32 L HA -0.117 4.221 4.340 -0.003 0.000 0.210 32 L C 2.233 178.930 176.870 -0.289 0.000 1.092 32 L CA 1.458 56.112 54.840 -0.309 0.000 0.759 32 L CB -0.535 41.367 42.059 -0.263 0.000 0.903 32 L HN 0.052 nan 8.230 nan 0.000 0.435 33 V N 0.205 119.981 119.914 -0.230 0.000 2.307 33 V HA -0.267 3.851 4.120 -0.003 0.000 0.245 33 V C 2.521 178.562 176.094 -0.087 0.000 1.045 33 V CA 1.821 64.051 62.300 -0.117 0.000 1.024 33 V CB -0.554 31.259 31.823 -0.017 0.000 0.651 33 V HN 0.711 nan 8.190 nan 0.000 0.449 34 E N 0.794 120.931 120.200 -0.105 0.000 2.208 34 E HA -0.088 4.260 4.350 -0.003 0.000 0.193 34 E C 1.978 178.504 176.600 -0.124 0.000 0.988 34 E CA 1.272 57.622 56.400 -0.083 0.000 0.828 34 E CB -0.300 29.361 29.700 -0.064 0.000 0.763 34 E HN 0.497 nan 8.360 nan 0.000 0.478 35 A N 0.983 123.636 122.820 -0.279 0.000 1.855 35 A HA 0.045 4.363 4.320 -0.003 0.000 0.213 35 A C 0.998 178.495 177.584 -0.145 0.000 1.195 35 A CA 0.724 52.509 52.037 -0.420 0.000 0.610 35 A CB -0.248 18.132 19.000 -1.034 0.000 0.837 35 A HN 0.324 nan 8.150 nan 0.000 0.444 36 F N 0.109 120.048 119.950 -0.018 0.000 2.908 36 F HA 0.507 5.032 4.527 -0.003 0.000 0.328 36 F C 1.299 177.090 175.800 -0.014 0.000 1.211 36 F CA -0.848 57.142 58.000 -0.016 0.000 1.291 36 F CB -0.705 38.284 39.000 -0.019 0.000 0.962 36 F HN 0.424 nan 8.300 nan 0.000 0.505 37 G N 1.104 109.976 108.800 0.119 0.000 2.801 37 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.244 37 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.244 37 G C -0.023 174.913 174.900 0.061 0.000 1.385 37 G CA -0.511 44.632 45.100 0.073 0.000 0.894 37 G HN 0.433 nan 8.290 nan 0.000 0.562 38 E N 0.405 120.638 120.200 0.055 0.000 1.856 38 E HA 0.393 4.741 4.350 -0.003 0.000 0.263 38 E C 0.733 177.373 176.600 0.066 0.000 1.137 38 E CA -0.023 56.415 56.400 0.063 0.000 1.007 38 E CB 0.008 29.746 29.700 0.063 0.000 1.117 38 E HN 0.408 nan 8.360 nan 0.000 0.438 39 Q N 1.358 121.201 119.800 0.071 0.000 1.930 39 Q HA 0.104 4.442 4.340 -0.003 0.000 0.190 39 Q C -0.154 175.890 176.000 0.074 0.000 0.766 39 Q CA 0.139 55.983 55.803 0.068 0.000 0.931 39 Q CB 1.281 30.059 28.738 0.068 0.000 1.227 39 Q HN 0.454 nan 8.270 nan 0.000 0.417 40 V N -1.490 118.469 119.914 0.076 0.000 3.234 40 V HA 0.752 4.870 4.120 -0.003 0.000 0.317 40 V C -2.224 173.931 176.094 0.102 0.000 1.147 40 V CA -1.850 60.498 62.300 0.081 0.000 1.037 40 V CB 0.420 32.272 31.823 0.048 0.000 1.148 40 V HN -0.063 nan 8.190 nan 0.000 0.455 41 P HA 0.238 nan 4.420 nan 0.000 0.272 41 P C -0.041 177.399 177.300 0.233 0.000 1.240 41 P CA 0.145 63.338 63.100 0.155 0.000 0.791 41 P CB 0.233 32.041 31.700 0.180 0.000 0.978 42 T N -2.639 112.030 114.554 0.192 0.000 2.828 42 T HA 0.060 4.408 4.350 -0.003 0.000 0.290 42 T C 1.316 176.112 174.700 0.160 0.000 1.019 42 T CA -0.621 61.585 62.100 0.177 0.000 1.031 42 T CB 0.561 69.466 68.868 0.061 0.000 1.001 42 T HN 0.146 nan 8.240 nan 0.000 0.531 43 V N 1.183 121.073 119.914 -0.040 0.000 2.317 43 V HA -0.211 3.907 4.120 -0.003 0.000 0.251 43 V C 2.768 178.862 176.094 0.001 0.000 1.065 43 V CA 2.686 64.940 62.300 -0.076 0.000 1.049 43 V CB -0.888 30.786 31.823 -0.247 0.000 0.651 43 V HN 1.029 nan 8.190 nan 0.000 0.450 44 K N 0.230 120.626 120.400 -0.007 0.000 2.063 44 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 44 K C 1.968 178.575 176.600 0.012 0.000 1.048 44 K CA 2.509 58.793 56.287 -0.005 0.000 0.928 44 K CB -0.911 31.580 32.500 -0.014 0.000 0.713 44 K HN 0.656 nan 8.250 nan 0.000 0.442 45 T N -0.607 113.968 114.554 0.035 0.000 2.867 45 T HA -0.126 4.222 4.350 -0.003 0.000 0.268 45 T C 2.194 176.982 174.700 0.146 0.000 1.057 45 T CA 1.276 63.386 62.100 0.017 0.000 1.136 45 T CB -0.831 68.061 68.868 0.040 0.000 0.874 45 T HN 0.240 nan 8.240 nan 0.000 0.466 46 C N 1.760 121.176 119.300 0.193 0.000 2.432 46 C HA -0.050 4.408 4.460 -0.003 0.000 0.277 46 C C 2.794 177.837 174.990 0.089 0.000 1.249 46 C CA 0.383 59.512 59.018 0.184 0.000 1.725 46 C CB -1.055 26.692 27.740 0.011 0.000 2.028 46 C HN 0.612 nan 8.230 nan 0.000 0.477 47 E N 0.590 120.804 120.200 0.024 0.000 2.049 47 E HA -0.245 4.103 4.350 -0.003 0.000 0.198 47 E C 2.364 179.074 176.600 0.183 0.000 1.007 47 E CA 1.395 57.838 56.400 0.071 0.000 0.809 47 E CB -0.228 29.492 29.700 0.034 0.000 0.749 47 E HN 0.549 nan 8.360 nan 0.000 0.450 48 R N -0.047 120.516 120.500 0.105 0.000 2.097 48 R HA -0.176 4.162 4.340 -0.003 0.000 0.236 48 R C 2.132 178.509 176.300 0.128 0.000 1.135 48 R CA 1.914 58.037 56.100 0.039 0.000 0.934 48 R CB -0.479 29.750 30.300 -0.118 0.000 0.846 48 R HN 0.320 nan 8.270 nan 0.000 0.431 49 W N -0.227 121.153 121.300 0.133 0.000 2.304 49 W HA -0.276 4.382 4.660 -0.003 0.000 0.315 49 W C 2.041 178.744 176.519 0.307 0.000 1.233 49 W CA 0.364 57.786 57.345 0.128 0.000 1.261 49 W CB -0.347 29.345 29.460 0.386 0.000 1.150 49 W HN 0.076 nan 8.180 nan 0.000 0.494 50 F N 0.518 120.810 119.950 0.570 0.000 2.202 50 F HA -0.268 4.257 4.527 -0.003 0.000 0.301 50 F C 2.313 178.306 175.800 0.321 0.000 1.082 50 F CA 1.673 59.999 58.000 0.542 0.000 1.313 50 F CB -1.209 38.051 39.000 0.434 0.000 1.024 50 F HN 0.061 nan 8.300 nan 0.000 0.495 51 Q N -0.668 119.346 119.800 0.356 0.000 2.079 51 Q HA -0.160 4.178 4.340 -0.003 0.000 0.200 51 Q C 2.339 178.396 176.000 0.094 0.000 0.974 51 Q CA 1.313 57.229 55.803 0.189 0.000 0.840 51 Q CB -0.297 28.518 28.738 0.127 0.000 0.898 51 Q HN 0.295 nan 8.270 nan 0.000 0.430 52 R N -0.033 120.492 120.500 0.043 0.000 2.096 52 R HA -0.160 4.178 4.340 -0.003 0.000 0.240 52 R C 1.983 178.203 176.300 -0.134 0.000 1.139 52 R CA 1.605 57.669 56.100 -0.060 0.000 0.952 52 R CB -0.281 29.960 30.300 -0.098 0.000 0.854 52 R HN 0.202 nan 8.270 nan 0.000 0.436 53 F N 0.938 120.804 119.950 -0.139 0.000 2.250 53 F HA -0.170 4.354 4.527 -0.003 0.000 0.301 53 F C 1.983 177.393 175.800 -0.651 0.000 1.077 53 F CA 1.329 58.964 58.000 -0.608 0.000 1.348 53 F CB -0.132 38.166 39.000 -1.171 0.000 1.040 53 F HN -0.044 nan 8.300 nan 0.000 0.509 54 K N -1.069 119.286 120.400 -0.074 0.000 2.432 54 K HA 0.070 4.389 4.320 -0.003 0.000 0.196 54 K C 0.320 176.957 176.600 0.061 0.000 1.038 54 K CA 0.721 57.057 56.287 0.081 0.000 0.986 54 K CB 0.044 32.646 32.500 0.170 0.000 0.782 54 K HN -0.036 nan 8.250 nan 0.000 0.485 55 S N 0.061 115.779 115.700 0.029 0.000 2.605 55 S HA 0.290 4.758 4.470 -0.003 0.000 0.142 55 S C -0.718 173.918 174.600 0.061 0.000 1.452 55 S CA -0.255 57.974 58.200 0.049 0.000 1.240 55 S CB 1.495 64.723 63.200 0.047 0.000 1.538 55 S HN 0.439 nan 8.310 nan 0.000 0.394 56 G N 2.808 111.664 108.800 0.094 0.000 2.734 56 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.277 56 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.277 56 G C 0.192 175.197 174.900 0.175 0.000 1.099 56 G CA 0.111 45.334 45.100 0.205 0.000 1.218 56 G HN 0.673 nan 8.290 nan 0.000 0.554 57 D N 0.404 120.843 120.400 0.064 0.000 2.092 57 D HA -0.146 4.492 4.640 -0.003 0.000 0.193 57 D C 1.496 177.807 176.300 0.017 0.000 0.994 57 D CA 0.769 54.711 54.000 -0.098 0.000 0.828 57 D CB -0.399 40.289 40.800 -0.187 0.000 0.963 57 D HN 0.718 nan 8.370 nan 0.000 0.450 58 F N 1.269 121.201 119.950 -0.030 0.000 2.527 58 F HA -0.229 4.296 4.527 -0.003 0.000 0.171 58 F C 0.138 175.938 175.800 0.000 0.000 1.083 58 F CA 0.554 58.550 58.000 -0.006 0.000 0.793 58 F CB -1.531 37.471 39.000 0.002 0.000 0.618 58 F HN 0.097 nan 8.300 nan 0.000 0.829 59 D N 0.389 120.846 120.400 0.095 0.000 2.422 59 D HA 0.100 4.738 4.640 -0.003 0.000 0.263 59 D C 0.886 177.254 176.300 0.113 0.000 1.334 59 D CA 0.060 54.135 54.000 0.124 0.000 1.105 59 D CB 0.514 41.414 40.800 0.167 0.000 1.107 59 D HN 0.143 nan 8.370 nan 0.000 0.522 60 V N 2.360 122.351 119.914 0.129 0.000 2.871 60 V HA 0.059 4.177 4.120 -0.003 0.000 0.256 60 V C 0.583 176.722 176.094 0.074 0.000 1.082 60 V CA 1.050 63.415 62.300 0.109 0.000 1.105 60 V CB -0.650 31.234 31.823 0.101 0.000 0.713 60 V HN 0.641 nan 8.190 nan 0.000 0.473 61 D N -2.384 118.058 120.400 0.071 0.000 2.912 61 D HA 0.185 4.823 4.640 -0.003 0.000 0.263 61 D C -1.660 174.660 176.300 0.034 0.000 1.152 61 D CA -0.675 53.354 54.000 0.048 0.000 0.728 61 D CB 1.079 41.898 40.800 0.032 0.000 1.337 61 D HN -0.058 nan 8.370 nan 0.000 0.435 62 D N 1.343 121.741 120.400 -0.004 0.000 2.487 62 D HA 0.069 4.707 4.640 -0.003 0.000 0.243 62 D C 0.126 176.371 176.300 -0.091 0.000 1.154 62 D CA 0.512 54.459 54.000 -0.089 0.000 0.876 62 D CB 0.589 41.265 40.800 -0.206 0.000 1.161 62 D HN 0.058 nan 8.370 nan 0.000 0.478 63 K N 2.310 122.656 120.400 -0.089 0.000 2.412 63 K HA -0.028 4.290 4.320 -0.003 0.000 0.281 63 K C 0.230 176.791 176.600 -0.066 0.000 1.027 63 K CA -0.156 56.097 56.287 -0.057 0.000 0.989 63 K CB 0.529 33.002 32.500 -0.046 0.000 0.935 63 K HN 0.506 nan 8.250 nan 0.000 0.475 64 E N 4.396 124.593 120.200 -0.006 0.000 2.729 64 E HA -0.137 4.211 4.350 -0.003 0.000 0.246 64 E C -0.136 176.536 176.600 0.120 0.000 0.984 64 E CA 0.414 56.854 56.400 0.066 0.000 0.951 64 E CB 0.226 29.964 29.700 0.062 0.000 0.914 64 E HN 0.532 nan 8.360 nan 0.000 0.509 65 H N 1.962 121.026 119.070 -0.010 0.000 2.437 65 H HA 0.453 5.007 4.556 -0.003 0.000 0.338 65 H C 0.897 176.217 175.328 -0.013 0.000 1.495 65 H CA -1.193 54.846 56.048 -0.014 0.000 1.453 65 H CB 0.326 30.079 29.762 -0.015 0.000 1.707 65 H HN 0.540 nan 8.280 nan 0.000 0.655 66 G N -0.463 108.379 108.800 0.071 0.000 2.732 66 G HA2 0.321 4.279 3.960 -0.003 0.000 0.244 66 G HA3 0.321 4.279 3.960 -0.003 0.000 0.244 66 G C -0.749 174.119 174.900 -0.054 0.000 1.226 66 G CA -0.436 44.661 45.100 -0.005 0.000 0.860 66 G HN 0.830 nan 8.290 nan 0.000 0.583 67 K N -0.078 120.298 120.400 -0.041 0.000 2.587 67 K HA 0.429 4.747 4.320 -0.003 0.000 0.276 67 K C -3.160 173.419 176.600 -0.036 0.000 0.956 67 K CA -1.544 54.714 56.287 -0.048 0.000 0.857 67 K CB 0.632 33.108 32.500 -0.040 0.000 1.431 67 K HN 0.301 nan 8.250 nan 0.000 0.420 68 P HA 0.177 nan 4.420 nan 0.000 0.267 68 P C -2.361 174.921 177.300 -0.031 0.000 1.200 68 P CA -0.602 62.481 63.100 -0.029 0.000 0.772 68 P CB -0.312 31.372 31.700 -0.028 0.000 0.855 69 P HA 0.193 nan 4.420 nan 0.000 0.274 69 P C -0.467 176.807 177.300 -0.044 0.000 1.237 69 P CA -0.347 62.734 63.100 -0.031 0.000 0.793 69 P CB 0.912 32.600 31.700 -0.021 0.000 0.977 70 K N 1.075 121.436 120.400 -0.064 0.000 2.319 70 K HA 0.110 4.428 4.320 -0.003 0.000 0.265 70 K C 1.664 178.219 176.600 -0.074 0.000 1.000 70 K CA -0.206 56.016 56.287 -0.109 0.000 0.943 70 K CB 0.794 33.200 32.500 -0.157 0.000 0.950 70 K HN 0.367 nan 8.250 nan 0.000 0.485 71 R N 1.027 121.480 120.500 -0.077 0.000 2.103 71 R HA 0.023 4.361 4.340 -0.003 0.000 0.212 71 R C 0.369 176.738 176.300 0.115 0.000 1.107 71 R CA 0.755 56.884 56.100 0.047 0.000 1.025 71 R CB -0.018 30.363 30.300 0.136 0.000 0.929 71 R HN 0.624 nan 8.270 nan 0.000 0.456 72 Y N 0.989 121.287 120.300 -0.003 0.000 2.393 72 Y HA 0.517 5.065 4.550 -0.003 0.000 0.341 72 Y C -0.630 175.269 175.900 -0.002 0.000 0.988 72 Y CA -1.561 56.537 58.100 -0.003 0.000 1.078 72 Y CB 0.891 39.349 38.460 -0.003 0.000 1.203 72 Y HN -0.193 nan 8.280 nan 0.000 0.453 73 E N 2.665 122.896 120.200 0.051 0.000 2.442 73 E HA -0.082 4.266 4.350 -0.003 0.000 0.262 73 E C -0.029 176.586 176.600 0.025 0.000 1.004 73 E CA 0.157 56.552 56.400 -0.007 0.000 0.928 73 E CB 0.574 30.288 29.700 0.023 0.000 0.937 73 E HN 0.773 nan 8.360 nan 0.000 0.446 74 D N 2.404 122.784 120.400 -0.033 0.000 2.177 74 D HA -0.243 4.395 4.640 -0.003 0.000 0.189 74 D C 1.683 178.022 176.300 0.066 0.000 1.002 74 D CA 1.983 55.994 54.000 0.017 0.000 0.845 74 D CB -0.277 40.518 40.800 -0.009 0.000 0.960 74 D HN 0.580 nan 8.370 nan 0.000 0.447 75 A N 0.197 123.041 122.820 0.039 0.000 2.234 75 A HA -0.192 4.126 4.320 -0.003 0.000 0.216 75 A C 1.913 179.528 177.584 0.051 0.000 1.167 75 A CA 1.673 53.733 52.037 0.039 0.000 0.698 75 A CB -0.555 18.459 19.000 0.023 0.000 0.779 75 A HN 0.419 nan 8.150 nan 0.000 0.475 76 E N -0.677 119.571 120.200 0.080 0.000 2.307 76 E HA 0.010 4.358 4.350 -0.003 0.000 0.195 76 E C 1.726 178.375 176.600 0.082 0.000 0.975 76 E CA 0.227 56.676 56.400 0.081 0.000 0.878 76 E CB -0.120 29.640 29.700 0.101 0.000 0.845 76 E HN 0.475 nan 8.360 nan 0.000 0.488 77 L N 0.917 122.219 121.223 0.133 0.000 2.313 77 L HA -0.053 4.286 4.340 -0.003 0.000 0.214 77 L C 2.101 179.000 176.870 0.048 0.000 1.119 77 L CA 1.276 56.163 54.840 0.080 0.000 0.809 77 L CB -0.342 41.819 42.059 0.170 0.000 0.933 77 L HN 0.237 nan 8.230 nan 0.000 0.449 78 Q N 0.710 120.544 119.800 0.056 0.000 2.016 78 Q HA -0.123 4.216 4.340 -0.003 0.000 0.200 78 Q C 2.211 178.223 176.000 0.020 0.000 0.978 78 Q CA 2.014 57.837 55.803 0.034 0.000 0.833 78 Q CB -0.222 28.535 28.738 0.032 0.000 0.895 78 Q HN 0.621 nan 8.270 nan 0.000 0.427 79 A N 0.474 123.306 122.820 0.021 0.000 2.084 79 A HA -0.184 4.134 4.320 -0.003 0.000 0.221 79 A C 2.097 179.683 177.584 0.003 0.000 1.161 79 A CA 1.120 53.164 52.037 0.012 0.000 0.653 79 A CB -0.533 18.475 19.000 0.013 0.000 0.802 79 A HN 0.334 nan 8.150 nan 0.000 0.457 80 L N -0.641 120.581 121.223 -0.001 0.000 2.093 80 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 80 L C 2.434 179.297 176.870 -0.012 0.000 1.085 80 L CA 1.368 56.200 54.840 -0.013 0.000 0.755 80 L CB -0.374 41.668 42.059 -0.028 0.000 0.904 80 L HN 0.395 nan 8.230 nan 0.000 0.435 81 L N -1.215 120.004 121.223 -0.006 0.000 2.131 81 L HA -0.139 4.200 4.340 -0.003 0.000 0.206 81 L C 1.987 178.854 176.870 -0.004 0.000 1.087 81 L CA 0.658 55.494 54.840 -0.006 0.000 0.767 81 L CB -0.741 41.317 42.059 -0.001 0.000 0.917 81 L HN 0.234 nan 8.230 nan 0.000 0.441 82 D N 0.422 120.822 120.400 -0.000 0.000 2.182 82 D HA -0.183 4.455 4.640 -0.003 0.000 0.201 82 D C 2.016 178.314 176.300 -0.002 0.000 0.986 82 D CA 1.133 55.133 54.000 0.000 0.000 0.847 82 D CB 0.030 40.832 40.800 0.004 0.000 0.942 82 D HN 0.466 nan 8.370 nan 0.000 0.467 83 E N -0.139 120.058 120.200 -0.005 0.000 2.014 83 E HA -0.052 4.296 4.350 -0.003 0.000 0.190 83 E C 0.416 177.009 176.600 -0.011 0.000 0.980 83 E CA 0.621 57.016 56.400 -0.008 0.000 0.807 83 E CB 0.237 29.931 29.700 -0.010 0.000 0.770 83 E HN 0.027 nan 8.360 nan 0.000 0.451 84 D N 0.062 120.454 120.400 -0.014 0.000 2.420 84 D HA 0.041 4.679 4.640 -0.003 0.000 0.255 84 D C -0.240 176.049 176.300 -0.019 0.000 1.185 84 D CA -0.222 53.768 54.000 -0.018 0.000 0.904 84 D CB 1.183 41.970 40.800 -0.021 0.000 1.102 84 D HN -0.147 nan 8.370 nan 0.000 0.534 85 D N 2.856 123.246 120.400 -0.017 0.000 2.218 85 D HA -0.203 4.435 4.640 -0.003 0.000 0.194 85 D C 0.358 176.644 176.300 -0.024 0.000 1.007 85 D CA 1.388 55.377 54.000 -0.018 0.000 0.879 85 D CB 0.308 41.098 40.800 -0.018 0.000 0.918 85 D HN 0.396 nan 8.370 nan 0.000 0.449 86 A N 0.177 122.979 122.820 -0.030 0.000 3.064 86 A HA 0.406 4.724 4.320 -0.003 0.000 0.339 86 A C -0.243 177.319 177.584 -0.036 0.000 1.078 86 A CA -0.574 51.441 52.037 -0.037 0.000 0.869 86 A CB 0.371 19.342 19.000 -0.048 0.000 1.067 86 A HN 0.129 nan 8.150 nan 0.000 0.480 87 Q N 0.165 119.945 119.800 -0.032 0.000 2.252 87 Q HA 0.638 4.976 4.340 -0.003 0.000 0.256 87 Q C -0.033 175.947 176.000 -0.032 0.000 1.020 87 Q CA -0.780 55.003 55.803 -0.033 0.000 0.913 87 Q CB 1.654 30.372 28.738 -0.033 0.000 1.286 87 Q HN 0.619 nan 8.270 nan 0.000 0.480 88 T N -2.208 112.326 114.554 -0.032 0.000 2.929 88 T HA 0.204 4.552 4.350 -0.003 0.000 0.284 88 T C 0.728 175.408 174.700 -0.033 0.000 1.014 88 T CA -0.720 61.361 62.100 -0.030 0.000 1.051 88 T CB 1.405 70.256 68.868 -0.029 0.000 1.028 88 T HN 0.524 nan 8.240 nan 0.000 0.485 89 Q N 0.385 120.167 119.800 -0.029 0.000 2.061 89 Q HA -0.153 4.185 4.340 -0.003 0.000 0.204 89 Q C 2.257 178.233 176.000 -0.040 0.000 0.984 89 Q CA 1.250 57.034 55.803 -0.033 0.000 0.846 89 Q CB -0.142 28.583 28.738 -0.022 0.000 0.902 89 Q HN 0.535 nan 8.270 nan 0.000 0.421 90 K N 0.869 121.250 120.400 -0.032 0.000 2.127 90 K HA -0.268 4.050 4.320 -0.003 0.000 0.208 90 K C 1.929 178.505 176.600 -0.041 0.000 1.047 90 K CA 1.697 57.964 56.287 -0.033 0.000 0.927 90 K CB -0.106 32.378 32.500 -0.025 0.000 0.716 90 K HN 0.313 nan 8.250 nan 0.000 0.450 91 Q N -0.170 119.605 119.800 -0.041 0.000 2.187 91 Q HA -0.031 4.307 4.340 -0.003 0.000 0.199 91 Q C 2.237 178.204 176.000 -0.055 0.000 0.957 91 Q CA 0.597 56.375 55.803 -0.042 0.000 0.857 91 Q CB 0.169 28.885 28.738 -0.037 0.000 0.929 91 Q HN 0.232 nan 8.270 nan 0.000 0.453 92 L N -0.078 121.105 121.223 -0.066 0.000 2.007 92 L HA -0.059 4.280 4.340 -0.003 0.000 0.205 92 L C 2.557 179.351 176.870 -0.127 0.000 1.073 92 L CA 0.968 55.753 54.840 -0.093 0.000 0.744 92 L CB -0.853 41.148 42.059 -0.097 0.000 0.898 92 L HN 0.199 nan 8.230 nan 0.000 0.435 93 A N 0.218 122.961 122.820 -0.127 0.000 1.935 93 A HA -0.382 3.936 4.320 -0.003 0.000 0.224 93 A C 2.185 179.703 177.584 -0.110 0.000 1.324 93 A CA 2.636 54.594 52.037 -0.132 0.000 0.686 93 A CB -0.926 18.027 19.000 -0.080 0.000 0.837 93 A HN 0.559 nan 8.150 nan 0.000 0.481 94 E N -0.873 119.281 120.200 -0.077 0.000 2.038 94 E HA -0.271 4.077 4.350 -0.003 0.000 0.195 94 E C 2.326 178.888 176.600 -0.063 0.000 1.000 94 E CA 1.677 58.042 56.400 -0.058 0.000 0.803 94 E CB -0.281 29.392 29.700 -0.044 0.000 0.750 94 E HN 0.877 nan 8.360 nan 0.000 0.448 95 Q N 0.095 119.852 119.800 -0.071 0.000 2.224 95 Q HA -0.117 4.221 4.340 -0.003 0.000 0.203 95 Q C 1.965 177.913 176.000 -0.086 0.000 0.970 95 Q CA 0.681 56.445 55.803 -0.066 0.000 0.865 95 Q CB 0.004 28.706 28.738 -0.061 0.000 0.922 95 Q HN 0.129 nan 8.270 nan 0.000 0.445 96 L N 1.057 122.194 121.223 -0.143 0.000 2.395 96 L HA -0.012 4.326 4.340 -0.003 0.000 0.218 96 L C -0.008 176.788 176.870 -0.124 0.000 1.130 96 L CA 1.115 55.829 54.840 -0.209 0.000 0.826 96 L CB -0.272 41.499 42.059 -0.479 0.000 0.941 96 L HN 0.223 nan 8.230 nan 0.000 0.451 97 E N -0.632 119.517 120.200 -0.084 0.000 2.266 97 E HA -0.164 4.184 4.350 -0.003 0.000 0.209 97 E C -0.586 176.000 176.600 -0.023 0.000 1.286 97 E CA 0.424 56.801 56.400 -0.038 0.000 0.677 97 E CB -1.440 28.252 29.700 -0.012 0.000 1.173 97 E HN 0.141 nan 8.360 nan 0.000 0.384 98 V N -0.194 119.695 119.914 -0.041 0.000 3.265 98 V HA 0.267 4.385 4.120 -0.003 0.000 0.275 98 V C -0.845 175.233 176.094 -0.027 0.000 1.684 98 V CA -0.087 62.204 62.300 -0.015 0.000 1.032 98 V CB 2.258 34.083 31.823 0.003 0.000 1.250 98 V HN 0.272 nan 8.190 nan 0.000 0.468 99 S N 1.796 117.498 115.700 0.004 0.000 2.576 99 S HA 0.191 4.659 4.470 -0.003 0.000 0.276 99 S C 0.824 175.418 174.600 -0.009 0.000 1.339 99 S CA 0.649 58.848 58.200 -0.001 0.000 1.039 99 S CB 1.343 64.552 63.200 0.014 0.000 0.902 99 S HN 0.883 nan 8.310 nan 0.000 0.516 100 Q N 2.629 122.421 119.800 -0.014 0.000 1.985 100 Q HA -0.223 4.115 4.340 -0.003 0.000 0.207 100 Q C 1.921 177.921 176.000 0.000 0.000 0.996 100 Q CA 2.285 58.078 55.803 -0.016 0.000 0.851 100 Q CB -0.615 28.114 28.738 -0.014 0.000 0.921 100 Q HN 0.939 nan 8.270 nan 0.000 0.418 101 Q N 0.060 119.864 119.800 0.006 0.000 2.173 101 Q HA -0.202 4.136 4.340 -0.003 0.000 0.208 101 Q C 1.957 177.975 176.000 0.031 0.000 0.989 101 Q CA 1.756 57.567 55.803 0.015 0.000 0.872 101 Q CB -0.904 27.841 28.738 0.012 0.000 0.909 101 Q HN 0.445 nan 8.270 nan 0.000 0.420 102 A N 1.686 124.531 122.820 0.042 0.000 1.841 102 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 102 A C 2.536 180.189 177.584 0.115 0.000 1.199 102 A CA 2.049 54.136 52.037 0.084 0.000 0.621 102 A CB -1.105 17.960 19.000 0.107 0.000 0.835 102 A HN 0.214 nan 8.150 nan 0.000 0.445 103 V N 0.196 120.156 119.914 0.077 0.000 2.380 103 V HA -0.277 3.842 4.120 -0.003 0.000 0.251 103 V C 2.861 178.992 176.094 0.061 0.000 1.063 103 V CA 2.463 64.801 62.300 0.062 0.000 1.055 103 V CB -0.873 30.925 31.823 -0.041 0.000 0.657 103 V HN 0.755 nan 8.190 nan 0.000 0.455 104 S N 0.723 116.446 115.700 0.037 0.000 2.380 104 S HA -0.266 4.202 4.470 -0.003 0.000 0.229 104 S C 1.774 176.396 174.600 0.036 0.000 1.043 104 S CA 2.283 60.500 58.200 0.027 0.000 1.038 104 S CB -0.412 62.799 63.200 0.018 0.000 0.872 104 S HN 0.740 nan 8.310 nan 0.000 0.456 105 N N 0.785 119.514 118.700 0.048 0.000 2.333 105 N HA 0.115 4.853 4.740 -0.003 0.000 0.178 105 N C 1.539 177.079 175.510 0.050 0.000 1.018 105 N CA 0.462 53.537 53.050 0.042 0.000 0.882 105 N CB -0.393 38.114 38.487 0.034 0.000 0.984 105 N HN 0.310 nan 8.380 nan 0.000 0.434 106 R N 0.746 121.299 120.500 0.088 0.000 2.316 106 R HA 0.126 4.464 4.340 -0.003 0.000 0.202 106 R C 1.658 178.003 176.300 0.075 0.000 1.029 106 R CA 0.130 56.285 56.100 0.092 0.000 1.018 106 R CB -0.292 30.127 30.300 0.199 0.000 0.888 106 R HN 0.342 nan 8.270 nan 0.000 0.471 107 L N 0.091 121.350 121.223 0.059 0.000 2.168 107 L HA -0.034 4.304 4.340 -0.003 0.000 0.203 107 L C 2.193 179.080 176.870 0.028 0.000 1.078 107 L CA 0.940 55.804 54.840 0.041 0.000 0.780 107 L CB -0.168 41.909 42.059 0.030 0.000 0.939 107 L HN 0.145 nan 8.230 nan 0.000 0.451 108 R N -0.548 119.967 120.500 0.024 0.000 2.193 108 R HA -0.073 4.265 4.340 -0.003 0.000 0.213 108 R C 1.946 178.256 176.300 0.016 0.000 1.055 108 R CA 0.476 56.586 56.100 0.018 0.000 0.995 108 R CB -0.358 29.951 30.300 0.015 0.000 0.893 108 R HN 0.207 nan 8.270 nan 0.000 0.459 109 E N 1.729 121.940 120.200 0.018 0.000 2.047 109 E HA -0.088 4.260 4.350 -0.003 0.000 0.191 109 E C 0.712 177.318 176.600 0.010 0.000 0.987 109 E CA 0.995 57.401 56.400 0.010 0.000 0.799 109 E CB 0.114 29.816 29.700 0.003 0.000 0.752 109 E HN 0.332 nan 8.360 nan 0.000 0.449 110 M N -1.232 118.379 119.600 0.018 0.000 2.012 110 M HA 0.192 4.670 4.480 -0.003 0.000 0.248 110 M C 1.783 178.092 176.300 0.016 0.000 1.238 110 M CA 0.351 55.663 55.300 0.018 0.000 0.980 110 M CB 0.070 32.687 32.600 0.028 0.000 1.346 110 M HN -0.039 nan 8.290 nan 0.000 0.511 111 G N 0.637 109.446 108.800 0.015 0.000 2.422 111 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.218 111 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.218 111 G C 0.423 175.331 174.900 0.013 0.000 1.140 111 G CA 0.308 45.415 45.100 0.012 0.000 0.775 111 G HN 0.590 nan 8.290 nan 0.000 0.545 112 K N 1.128 121.537 120.400 0.014 0.000 2.401 112 K HA 0.341 4.659 4.320 -0.003 0.000 0.278 112 K C 0.068 176.674 176.600 0.009 0.000 1.018 112 K CA 0.094 56.388 56.287 0.011 0.000 0.981 112 K CB 1.328 33.835 32.500 0.013 0.000 0.933 112 K HN 0.441 nan 8.250 nan 0.000 0.477 113 I N -1.493 119.080 120.570 0.006 0.000 3.264 113 I HA 0.334 4.502 4.170 -0.003 0.000 0.309 113 I C -0.725 175.391 176.117 -0.002 0.000 1.099 113 I CA -1.442 59.860 61.300 0.003 0.000 0.989 113 I CB 1.869 39.872 38.000 0.004 0.000 1.250 113 I HN 0.574 nan 8.210 nan 0.000 0.478 114 Q N 1.705 121.501 119.800 -0.006 0.000 2.340 114 Q HA 0.646 4.984 4.340 -0.003 0.000 0.268 114 Q C -1.764 174.227 176.000 -0.016 0.000 1.031 114 Q CA -0.893 54.902 55.803 -0.013 0.000 0.804 114 Q CB 2.254 30.982 28.738 -0.017 0.000 1.286 114 Q HN 0.695 nan 8.270 nan 0.000 0.448 115 K N 1.241 121.628 120.400 -0.022 0.000 2.375 115 K HA 0.605 4.923 4.320 -0.003 0.000 0.249 115 K C -0.235 176.339 176.600 -0.044 0.000 0.942 115 K CA -1.080 55.192 56.287 -0.025 0.000 0.806 115 K CB 2.040 34.531 32.500 -0.015 0.000 1.227 115 K HN 0.533 nan 8.250 nan 0.000 0.430 116 V N -0.684 119.199 119.914 -0.053 0.000 2.811 116 V HA 0.391 4.509 4.120 -0.003 0.000 0.302 116 V C 0.716 176.749 176.094 -0.101 0.000 1.063 116 V CA -0.377 61.869 62.300 -0.089 0.000 1.088 116 V CB 0.556 32.320 31.823 -0.098 0.000 0.982 116 V HN 0.874 nan 8.190 nan 0.000 0.485 117 G N 2.847 111.555 108.800 -0.155 0.000 2.572 117 G HA2 0.401 4.359 3.960 -0.003 0.000 0.261 117 G HA3 0.401 4.359 3.960 -0.003 0.000 0.261 117 G C 0.042 174.836 174.900 -0.176 0.000 1.197 117 G CA -0.985 44.022 45.100 -0.155 0.000 0.870 117 G HN 0.863 nan 8.290 nan 0.000 0.548 118 R N -0.904 119.532 120.500 -0.108 0.000 2.738 118 R HA 0.092 4.430 4.340 -0.003 0.000 0.268 118 R C -0.700 175.537 176.300 -0.105 0.000 1.062 118 R CA 0.068 56.134 56.100 -0.056 0.000 1.158 118 R CB 0.948 31.255 30.300 0.012 0.000 1.046 118 R HN 0.598 nan 8.270 nan 0.000 0.493 119 W N 0.919 122.196 121.300 -0.038 0.000 2.376 119 W HA 0.360 5.018 4.660 -0.004 0.000 0.322 119 W C -0.522 175.933 176.519 -0.107 0.000 1.160 119 W CA -0.566 56.742 57.345 -0.062 0.000 1.218 119 W CB 1.467 30.895 29.460 -0.053 0.000 1.205 119 W HN 0.106 nan 8.180 nan 0.000 0.559 120 V N 5.588 125.629 119.914 0.212 0.000 2.577 120 V HA 0.157 4.275 4.120 -0.003 0.000 0.303 120 V C -1.491 174.426 176.094 -0.295 0.000 1.042 120 V CA -1.610 60.602 62.300 -0.147 0.000 0.872 120 V CB 2.095 33.802 31.823 -0.195 0.000 0.998 120 V HN 0.467 nan 8.190 nan 0.000 0.423 121 P HA -0.153 nan 4.420 nan 0.000 0.219 121 P C -0.059 177.220 177.300 -0.035 0.000 1.149 121 P CA 1.554 64.499 63.100 -0.258 0.000 0.835 121 P CB 0.031 31.587 31.700 -0.240 0.000 0.778 122 H N -2.808 116.119 119.070 -0.238 0.000 3.081 122 H HA 0.183 4.737 4.556 -0.003 0.000 0.322 122 H C -1.029 174.310 175.328 0.019 0.000 1.266 122 H CA -0.841 55.179 56.048 -0.046 0.000 1.279 122 H CB 0.731 30.510 29.762 0.028 0.000 1.954 122 H HN -0.335 nan 8.280 nan 0.000 0.530 123 E N 3.644 123.602 120.200 -0.403 0.000 2.159 123 E HA 0.119 4.467 4.350 -0.003 0.000 0.272 123 E C -0.187 176.112 176.600 -0.502 0.000 1.138 123 E CA -0.122 56.069 56.400 -0.347 0.000 0.915 123 E CB 0.135 29.673 29.700 -0.270 0.000 1.028 123 E HN 0.400 nan 8.360 nan 0.000 0.423 124 L N 3.865 124.983 121.223 -0.175 0.000 2.305 124 L HA 0.165 4.503 4.340 -0.003 0.000 0.281 124 L C 0.446 177.244 176.870 -0.119 0.000 1.085 124 L CA -0.653 54.109 54.840 -0.130 0.000 0.813 124 L CB 0.651 42.696 42.059 -0.023 0.000 1.157 124 L HN 0.250 nan 8.230 nan 0.000 0.436 125 N N 2.083 120.716 118.700 -0.112 0.000 2.518 125 N HA 0.016 4.754 4.740 -0.003 0.000 0.266 125 N C 0.757 176.242 175.510 -0.042 0.000 1.196 125 N CA -0.243 52.766 53.050 -0.069 0.000 0.947 125 N CB 0.754 39.215 38.487 -0.044 0.000 1.098 125 N HN 0.446 nan 8.380 nan 0.000 0.450 126 E N 0.900 121.081 120.200 -0.032 0.000 2.164 126 E HA -0.304 4.044 4.350 -0.003 0.000 0.206 126 E C 1.667 178.258 176.600 -0.015 0.000 1.032 126 E CA 1.660 58.047 56.400 -0.021 0.000 0.832 126 E CB 0.037 29.728 29.700 -0.015 0.000 0.742 126 E HN 0.542 nan 8.360 nan 0.000 0.460 127 R N 0.480 120.975 120.500 -0.009 0.000 2.055 127 R HA -0.113 4.225 4.340 -0.003 0.000 0.228 127 R C 2.247 178.547 176.300 -0.000 0.000 1.143 127 R CA 1.502 57.602 56.100 -0.001 0.000 0.945 127 R CB -0.131 30.174 30.300 0.008 0.000 0.841 127 R HN 0.168 nan 8.270 nan 0.000 0.429 128 Q N 0.012 119.816 119.800 0.006 0.000 2.268 128 Q HA -0.240 4.098 4.340 -0.003 0.000 0.210 128 Q C 2.132 178.121 176.000 -0.019 0.000 0.988 128 Q CA 2.067 57.881 55.803 0.019 0.000 0.883 128 Q CB -0.160 28.602 28.738 0.039 0.000 0.911 128 Q HN 0.449 nan 8.270 nan 0.000 0.430 129 M N 0.147 119.724 119.600 -0.038 0.000 2.132 129 M HA -0.194 4.284 4.480 -0.003 0.000 0.263 129 M C 1.767 178.044 176.300 -0.039 0.000 1.065 129 M CA 1.718 56.983 55.300 -0.059 0.000 1.122 129 M CB 0.056 32.627 32.600 -0.048 0.000 1.365 129 M HN 0.224 nan 8.290 nan 0.000 0.411 130 E N -1.169 119.018 120.200 -0.022 0.000 2.250 130 E HA -0.052 4.296 4.350 -0.003 0.000 0.192 130 E C 1.971 178.562 176.600 -0.015 0.000 0.986 130 E CA 0.081 56.473 56.400 -0.015 0.000 0.849 130 E CB -0.244 29.451 29.700 -0.008 0.000 0.797 130 E HN 0.216 nan 8.360 nan 0.000 0.482 131 R N 1.472 121.965 120.500 -0.012 0.000 2.119 131 R HA -0.101 4.237 4.340 -0.003 0.000 0.246 131 R C 2.129 178.413 176.300 -0.025 0.000 1.146 131 R CA 1.581 57.674 56.100 -0.011 0.000 0.962 131 R CB -0.336 29.966 30.300 0.004 0.000 0.863 131 R HN 0.293 nan 8.270 nan 0.000 0.442 132 R N 0.061 120.540 120.500 -0.034 0.000 2.055 132 R HA -0.061 4.277 4.340 -0.003 0.000 0.228 132 R C 2.372 178.661 176.300 -0.019 0.000 1.143 132 R CA 1.193 57.269 56.100 -0.039 0.000 0.945 132 R CB -0.412 29.847 30.300 -0.069 0.000 0.841 132 R HN 0.148 nan 8.270 nan 0.000 0.429 133 K N 1.052 121.446 120.400 -0.011 0.000 2.052 133 K HA -0.268 4.050 4.320 -0.003 0.000 0.215 133 K C 1.666 178.259 176.600 -0.012 0.000 1.053 133 K CA 2.289 58.579 56.287 0.005 0.000 0.934 133 K CB -0.158 32.345 32.500 0.004 0.000 0.717 133 K HN 0.120 nan 8.250 nan 0.000 0.450 134 N N -0.561 118.124 118.700 -0.025 0.000 2.004 134 N HA -0.148 4.590 4.740 -0.003 0.000 0.196 134 N C 1.666 177.129 175.510 -0.078 0.000 1.064 134 N CA 2.609 55.634 53.050 -0.041 0.000 0.855 134 N CB -0.552 37.916 38.487 -0.033 0.000 1.056 134 N HN 0.190 nan 8.380 nan 0.000 0.423 135 T N 0.523 115.028 114.554 -0.081 0.000 2.653 135 T HA -0.275 4.073 4.350 -0.003 0.000 0.267 135 T C 2.112 176.654 174.700 -0.262 0.000 1.037 135 T CA 1.504 63.527 62.100 -0.129 0.000 1.159 135 T CB -0.991 67.828 68.868 -0.083 0.000 0.859 135 T HN 0.381 nan 8.240 nan 0.000 0.449 136 c N 0.971 119.443 118.600 -0.213 0.000 2.440 136 c HA -0.083 4.486 4.570 -0.003 0.000 0.282 136 c C 2.627 176.557 174.090 -0.267 0.000 1.223 136 c CA 0.659 56.798 56.329 -0.318 0.000 1.744 136 c CB -1.293 41.247 42.510 0.051 0.000 2.061 136 c HN 0.629 nan 8.230 nan 0.000 0.456 137 E N 0.209 120.349 120.200 -0.099 0.000 2.149 137 E HA -0.315 4.034 4.350 -0.003 0.000 0.215 137 E C 1.727 178.265 176.600 -0.104 0.000 1.055 137 E CA 2.166 58.530 56.400 -0.061 0.000 0.870 137 E CB -0.270 29.408 29.700 -0.037 0.000 0.764 137 E HN 0.576 nan 8.360 nan 0.000 0.463 138 I N 0.100 120.581 120.570 -0.148 0.000 2.142 138 I HA -0.301 3.867 4.170 -0.003 0.000 0.240 138 I C 2.231 178.220 176.117 -0.213 0.000 1.078 138 I CA 1.210 62.419 61.300 -0.151 0.000 1.343 138 I CB -0.235 37.682 38.000 -0.138 0.000 1.046 138 I HN 0.140 nan 8.210 nan 0.000 0.405 139 L N -0.958 120.024 121.223 -0.402 0.000 1.994 139 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 139 L C 2.468 179.162 176.870 -0.292 0.000 1.071 139 L CA 0.915 55.444 54.840 -0.518 0.000 0.745 139 L CB -0.845 40.477 42.059 -1.228 0.000 0.892 139 L HN 0.216 nan 8.230 nan 0.000 0.431 140 L N -0.273 120.754 121.223 -0.327 0.000 2.137 140 L HA -0.270 4.069 4.340 -0.003 0.000 0.213 140 L C 2.795 179.784 176.870 0.198 0.000 1.085 140 L CA 1.987 56.922 54.840 0.158 0.000 0.760 140 L CB -0.606 41.566 42.059 0.190 0.000 0.893 140 L HN 0.323 nan 8.230 nan 0.000 0.434 141 S N -0.308 115.430 115.700 0.062 0.000 2.355 141 S HA -0.245 4.223 4.470 -0.003 0.000 0.222 141 S C 2.245 176.891 174.600 0.076 0.000 1.031 141 S CA 1.298 59.532 58.200 0.057 0.000 0.993 141 S CB -0.313 62.888 63.200 0.001 0.000 0.859 141 S HN 0.680 nan 8.310 nan 0.000 0.453 142 R N -0.928 119.607 120.500 0.058 0.000 2.115 142 R HA -0.066 4.272 4.340 -0.003 0.000 0.226 142 R C 2.185 178.627 176.300 0.236 0.000 1.100 142 R CA 1.587 57.716 56.100 0.049 0.000 0.980 142 R CB -1.040 29.178 30.300 -0.137 0.000 0.875 142 R HN 0.525 nan 8.270 nan 0.000 0.445 143 Y N 1.911 122.402 120.300 0.318 0.000 2.128 143 Y HA -0.176 4.372 4.550 -0.004 0.000 0.284 143 Y C 2.156 178.175 175.900 0.199 0.000 1.154 143 Y CA 1.797 60.124 58.100 0.378 0.000 1.149 143 Y CB -0.223 38.467 38.460 0.383 0.000 0.976 143 Y HN 0.018 nan 8.280 nan 0.000 0.505 144 K N 0.064 120.509 120.400 0.075 0.000 2.077 144 K HA -0.298 4.020 4.320 -0.003 0.000 0.213 144 K C 2.374 178.934 176.600 -0.066 0.000 1.051 144 K CA 2.084 58.352 56.287 -0.033 0.000 0.929 144 K CB -0.218 32.316 32.500 0.057 0.000 0.715 144 K HN 0.347 nan 8.250 nan 0.000 0.451 145 R N 0.085 120.582 120.500 -0.005 0.000 2.070 145 R HA -0.083 4.255 4.340 -0.003 0.000 0.232 145 R C 0.447 176.743 176.300 -0.006 0.000 1.138 145 R CA 1.240 57.339 56.100 -0.001 0.000 0.936 145 R CB 0.051 30.360 30.300 0.015 0.000 0.839 145 R HN -0.117 nan 8.270 nan 0.000 0.429 146 K N -0.654 119.763 120.400 0.028 0.000 2.561 146 K HA 0.118 4.437 4.320 -0.003 0.000 0.254 146 K C -1.374 175.321 176.600 0.158 0.000 0.942 146 K CA -0.192 56.122 56.287 0.044 0.000 0.818 146 K CB 1.976 34.524 32.500 0.080 0.000 1.306 146 K HN -0.038 nan 8.250 nan 0.000 0.435 147 S N 2.763 118.493 115.700 0.051 0.000 2.561 147 S HA 0.142 4.610 4.470 -0.003 0.000 0.294 147 S C 0.345 175.120 174.600 0.291 0.000 1.294 147 S CA 0.718 59.021 58.200 0.171 0.000 1.055 147 S CB -0.072 63.210 63.200 0.137 0.000 0.819 147 S HN 0.568 nan 8.310 nan 0.000 0.503 148 F N 3.044 123.070 119.950 0.127 0.000 3.022 148 F HA 0.371 4.896 4.527 -0.002 0.000 0.351 148 F C 0.442 176.240 175.800 -0.002 0.000 1.170 148 F CA -0.613 57.441 58.000 0.091 0.000 1.066 148 F CB -0.221 38.841 39.000 0.102 0.000 1.297 148 F HN 0.374 nan 8.300 nan 0.000 0.519 149 L N 0.900 121.729 121.223 -0.657 0.000 2.275 149 L HA -0.024 4.314 4.340 -0.003 0.000 0.215 149 L C 2.029 178.696 176.870 -0.339 0.000 1.119 149 L CA 1.368 55.809 54.840 -0.666 0.000 0.790 149 L CB -2.239 39.200 42.059 -1.032 0.000 0.919 149 L HN 0.405 nan 8.230 nan 0.000 0.443 150 H N 0.604 119.663 119.070 -0.018 0.000 2.426 150 H HA -0.139 4.415 4.556 -0.004 0.000 0.298 150 H C 1.787 177.174 175.328 0.098 0.000 1.107 150 H CA 1.528 57.635 56.048 0.099 0.000 1.298 150 H CB 0.015 29.862 29.762 0.142 0.000 1.377 150 H HN 0.389 nan 8.280 nan 0.000 0.519 151 R N 0.373 120.994 120.500 0.202 0.000 2.577 151 R HA 0.166 4.504 4.340 -0.003 0.000 0.344 151 R C -0.146 176.221 176.300 0.111 0.000 1.037 151 R CA -0.206 56.040 56.100 0.242 0.000 1.102 151 R CB 0.422 30.915 30.300 0.322 0.000 1.313 151 R HN 0.131 nan 8.270 nan 0.000 0.561 152 I N 2.356 122.929 120.570 0.006 0.000 2.352 152 I HA 0.224 4.392 4.170 -0.003 0.000 0.290 152 I C -0.917 175.077 176.117 -0.206 0.000 1.036 152 I CA -0.384 60.867 61.300 -0.082 0.000 1.336 152 I CB 1.710 39.650 38.000 -0.101 0.000 1.407 152 I HN -0.019 nan 8.210 nan 0.000 0.497 153 V N 7.842 127.608 119.914 -0.246 0.000 2.495 153 V HA 0.609 4.727 4.120 -0.003 0.000 0.298 153 V C -0.304 175.541 176.094 -0.416 0.000 1.031 153 V CA -0.042 62.069 62.300 -0.316 0.000 0.871 153 V CB 2.180 33.842 31.823 -0.268 0.000 0.988 153 V HN 0.937 nan 8.190 nan 0.000 0.432 154 T N 3.786 118.035 114.554 -0.508 0.000 2.896 154 T HA 0.892 5.240 4.350 -0.003 0.000 0.297 154 T C -0.444 174.092 174.700 -0.274 0.000 1.108 154 T CA 0.166 61.952 62.100 -0.524 0.000 1.004 154 T CB 1.652 70.183 68.868 -0.562 0.000 1.159 154 T HN 1.295 nan 8.240 nan 0.000 0.499 155 G N 1.359 110.053 108.800 -0.176 0.000 2.623 155 G HA2 0.591 4.549 3.960 -0.003 0.000 0.290 155 G HA3 0.591 4.549 3.960 -0.003 0.000 0.290 155 G C -2.234 172.611 174.900 -0.092 0.000 1.437 155 G CA -0.439 44.532 45.100 -0.215 0.000 0.798 155 G HN 0.763 nan 8.290 nan 0.000 0.488 156 D N -0.901 119.456 120.400 -0.071 0.000 2.706 156 D HA 0.292 4.930 4.640 -0.003 0.000 0.227 156 D C -0.636 175.732 176.300 0.114 0.000 1.233 156 D CA -0.447 53.636 54.000 0.138 0.000 0.768 156 D CB 1.745 42.723 40.800 0.298 0.000 1.490 156 D HN 0.471 nan 8.370 nan 0.000 0.458 157 E N 1.365 121.564 120.200 -0.001 0.000 2.319 157 E HA 0.554 4.902 4.350 -0.003 0.000 0.268 157 E C -0.434 175.950 176.600 -0.361 0.000 1.050 157 E CA -0.677 55.629 56.400 -0.157 0.000 0.878 157 E CB 2.054 31.645 29.700 -0.182 0.000 1.066 157 E HN 0.504 nan 8.360 nan 0.000 0.406 158 K N 0.552 120.647 120.400 -0.508 0.000 2.568 158 K HA 0.369 4.687 4.320 -0.003 0.000 0.273 158 K C -1.809 174.543 176.600 -0.413 0.000 0.951 158 K CA -0.783 55.123 56.287 -0.634 0.000 0.854 158 K CB 0.799 32.539 32.500 -1.267 0.000 1.424 158 K HN 0.501 nan 8.250 nan 0.000 0.427 159 W N 2.954 124.162 121.300 -0.155 0.000 2.251 159 W HA 0.464 5.122 4.660 -0.004 0.000 0.329 159 W C -0.063 176.455 176.519 -0.001 0.000 1.234 159 W CA -0.646 56.687 57.345 -0.020 0.000 1.228 159 W CB 0.883 30.401 29.460 0.096 0.000 1.135 159 W HN 0.296 nan 8.180 nan 0.000 0.576 160 I N 4.547 125.338 120.570 0.367 0.000 2.502 160 I HA 0.126 4.295 4.170 -0.003 0.000 0.276 160 I C -0.510 175.800 176.117 0.322 0.000 1.057 160 I CA -0.930 60.490 61.300 0.200 0.000 1.163 160 I CB -0.057 37.921 38.000 -0.037 0.000 1.288 160 I HN 0.150 nan 8.210 nan 0.000 0.479 161 F N 3.790 123.812 119.950 0.119 0.000 2.628 161 F HA -0.037 4.488 4.527 -0.003 0.000 0.362 161 F C 1.119 177.081 175.800 0.269 0.000 1.148 161 F CA 0.735 58.819 58.000 0.141 0.000 1.352 161 F CB 0.242 39.260 39.000 0.030 0.000 1.081 161 F HN 0.334 nan 8.300 nan 0.000 0.605 162 F N 1.510 121.537 119.950 0.127 0.000 2.293 162 F HA 0.079 4.605 4.527 -0.002 0.000 0.297 162 F C 0.878 176.798 175.800 0.200 0.000 1.089 162 F CA 0.587 58.702 58.000 0.191 0.000 1.377 162 F CB -0.200 38.857 39.000 0.095 0.000 1.051 162 F HN 0.039 nan 8.300 nan 0.000 0.511 163 V N 1.135 121.250 119.914 0.335 0.000 2.540 163 V HA 0.432 4.550 4.120 -0.003 0.000 0.302 163 V C -1.552 174.638 176.094 0.160 0.000 1.035 163 V CA -0.585 61.818 62.300 0.171 0.000 0.873 163 V CB 1.600 33.489 31.823 0.110 0.000 0.992 163 V HN 0.318 nan 8.190 nan 0.000 0.428 164 N N 6.629 125.352 118.700 0.038 0.000 2.648 164 N HA 0.579 5.317 4.740 -0.003 0.000 0.261 164 N C -3.179 172.287 175.510 -0.073 0.000 1.138 164 N CA -1.105 51.923 53.050 -0.036 0.000 0.804 164 N CB 1.874 40.326 38.487 -0.058 0.000 1.237 164 N HN 0.371 nan 8.380 nan 0.000 0.532 165 P HA 0.344 nan 4.420 nan 0.000 0.299 165 P C -0.781 176.470 177.300 -0.081 0.000 1.323 165 P CA -0.782 62.275 63.100 -0.072 0.000 0.896 165 P CB 1.305 32.970 31.700 -0.057 0.000 1.081 166 K N 2.533 122.890 120.400 -0.073 0.000 2.118 166 K HA 0.379 4.697 4.320 -0.003 0.000 0.267 166 K C -0.302 176.264 176.600 -0.056 0.000 0.991 166 K CA -0.746 55.501 56.287 -0.066 0.000 0.916 166 K CB 1.253 33.719 32.500 -0.057 0.000 1.041 166 K HN 0.337 nan 8.250 nan 0.000 0.455 167 R N 1.788 122.256 120.500 -0.052 0.000 2.316 167 R HA 0.088 4.426 4.340 -0.003 0.000 0.314 167 R C -0.393 175.880 176.300 -0.045 0.000 1.069 167 R CA 0.029 56.100 56.100 -0.047 0.000 0.959 167 R CB 0.440 30.714 30.300 -0.044 0.000 0.987 167 R HN 0.533 nan 8.270 nan 0.000 0.446 168 K N 4.228 124.602 120.400 -0.044 0.000 2.276 168 K HA 0.092 4.410 4.320 -0.003 0.000 0.283 168 K C -0.364 176.202 176.600 -0.056 0.000 1.044 168 K CA -0.282 55.979 56.287 -0.044 0.000 0.944 168 K CB 0.793 33.270 32.500 -0.038 0.000 1.012 168 K HN 0.464 nan 8.250 nan 0.000 0.472 169 K N 0.903 121.260 120.400 -0.072 0.000 2.207 169 K HA 0.443 4.761 4.320 -0.003 0.000 0.255 169 K C -0.917 175.587 176.600 -0.160 0.000 0.941 169 K CA -0.645 55.574 56.287 -0.113 0.000 0.825 169 K CB 2.134 34.559 32.500 -0.125 0.000 1.119 169 K HN 0.334 nan 8.250 nan 0.000 0.430 170 S N 1.627 117.209 115.700 -0.197 0.000 2.549 170 S HA 0.437 4.905 4.470 -0.003 0.000 0.280 170 S C -1.655 172.805 174.600 -0.234 0.000 1.109 170 S CA -0.673 57.423 58.200 -0.173 0.000 0.905 170 S CB 0.606 63.766 63.200 -0.066 0.000 1.081 170 S HN 0.485 nan 8.310 nan 0.000 0.477 171 Y N 2.361 122.659 120.300 -0.003 0.000 2.477 171 Y HA 0.559 5.108 4.550 -0.003 0.000 0.349 171 Y C 0.277 176.175 175.900 -0.003 0.000 0.977 171 Y CA -0.067 58.031 58.100 -0.003 0.000 1.214 171 Y CB 1.032 39.491 38.460 -0.002 0.000 1.124 171 Y HN 0.364 nan 8.280 nan 0.000 0.521 172 V N 3.591 123.576 119.914 0.120 0.000 3.087 172 V HA 0.352 4.470 4.120 -0.003 0.000 0.306 172 V C -0.791 175.339 176.094 0.061 0.000 1.187 172 V CA -0.956 61.389 62.300 0.074 0.000 0.999 172 V CB 1.960 33.804 31.823 0.035 0.000 1.049 172 V HN 0.608 nan 8.190 nan 0.000 0.431 173 D N 4.203 124.630 120.400 0.045 0.000 2.429 173 D HA 0.146 4.784 4.640 -0.003 0.000 0.233 173 D C -2.404 173.911 176.300 0.024 0.000 1.202 173 D CA -0.102 53.918 54.000 0.033 0.000 0.879 173 D CB 0.285 41.099 40.800 0.022 0.000 1.212 173 D HN 0.461 nan 8.370 nan 0.000 0.465 174 P HA 0.103 nan 4.420 nan 0.000 0.267 174 P C 0.884 178.189 177.300 0.008 0.000 1.200 174 P CA 0.482 63.590 63.100 0.014 0.000 0.772 174 P CB 0.475 32.182 31.700 0.012 0.000 0.855 175 G N 0.075 108.877 108.800 0.004 0.000 2.189 175 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.267 175 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.267 175 G C 0.307 175.208 174.900 0.001 0.000 0.975 175 G CA 0.087 45.188 45.100 0.001 0.000 0.644 175 G HN 0.565 nan 8.290 nan 0.000 0.537 176 Q N 0.766 120.568 119.800 0.003 0.000 2.212 176 Q HA 0.646 4.984 4.340 -0.003 0.000 0.238 176 Q C -1.903 174.096 176.000 -0.002 0.000 0.955 176 Q CA -1.783 54.022 55.803 0.003 0.000 0.906 176 Q CB 1.190 29.933 28.738 0.008 0.000 1.215 176 Q HN 0.325 nan 8.270 nan 0.000 0.478 177 P HA 0.402 nan 4.420 nan 0.000 0.284 177 P C -1.235 176.058 177.300 -0.012 0.000 1.258 177 P CA -0.439 62.655 63.100 -0.009 0.000 0.824 177 P CB 1.206 32.902 31.700 -0.008 0.000 1.038 178 A N 1.892 124.700 122.820 -0.020 0.000 2.495 178 A HA 0.442 4.760 4.320 -0.003 0.000 0.260 178 A C 0.319 177.889 177.584 -0.024 0.000 1.608 178 A CA 0.031 52.051 52.037 -0.029 0.000 0.834 178 A CB -0.799 18.177 19.000 -0.039 0.000 1.526 178 A HN 0.523 nan 8.150 nan 0.000 0.578 179 T N 0.491 115.027 114.554 -0.030 0.000 2.867 179 T HA 0.531 4.879 4.350 -0.003 0.000 0.282 179 T C 0.042 174.725 174.700 -0.029 0.000 1.000 179 T CA 0.124 62.208 62.100 -0.025 0.000 1.042 179 T CB 0.590 69.443 68.868 -0.024 0.000 0.973 179 T HN 0.900 nan 8.240 nan 0.000 0.465 180 S N 2.330 118.015 115.700 -0.025 0.000 2.549 180 S HA 0.776 5.244 4.470 -0.003 0.000 0.297 180 S C -0.558 174.025 174.600 -0.028 0.000 1.115 180 S CA -0.766 57.418 58.200 -0.027 0.000 1.059 180 S CB 1.409 64.594 63.200 -0.023 0.000 1.046 180 S HN 0.610 nan 8.310 nan 0.000 0.506 181 T N 1.426 115.961 114.554 -0.032 0.000 2.881 181 T HA 0.702 5.050 4.350 -0.003 0.000 0.290 181 T C -0.166 174.512 174.700 -0.036 0.000 1.000 181 T CA -0.644 61.435 62.100 -0.035 0.000 0.978 181 T CB 1.441 70.285 68.868 -0.040 0.000 0.997 181 T HN 1.024 nan 8.240 nan 0.000 0.443 182 A N 3.242 126.041 122.820 -0.035 0.000 2.454 182 A HA 0.467 4.785 4.320 -0.003 0.000 0.260 182 A C 0.713 178.272 177.584 -0.043 0.000 1.106 182 A CA -0.380 51.636 52.037 -0.036 0.000 0.780 182 A CB -0.045 18.936 19.000 -0.030 0.000 1.044 182 A HN 0.841 nan 8.150 nan 0.000 0.498 183 R N 2.336 122.807 120.500 -0.049 0.000 2.678 183 R HA 0.116 4.454 4.340 -0.003 0.000 0.264 183 R C -1.932 174.331 176.300 -0.062 0.000 0.995 183 R CA -0.398 55.665 56.100 -0.061 0.000 1.098 183 R CB 0.130 30.390 30.300 -0.067 0.000 0.949 183 R HN 0.599 nan 8.270 nan 0.000 0.422 184 P HA -0.009 nan 4.420 nan 0.000 0.279 184 P C -1.100 176.157 177.300 -0.071 0.000 1.239 184 P CA -0.312 62.758 63.100 -0.050 0.000 0.789 184 P CB 0.598 32.254 31.700 -0.073 0.000 0.933 185 N N 2.806 121.473 118.700 -0.056 0.000 2.438 185 N HA -0.021 4.717 4.740 -0.003 0.000 0.267 185 N C 1.348 176.745 175.510 -0.188 0.000 1.222 185 N CA 0.119 53.072 53.050 -0.161 0.000 0.930 185 N CB 0.399 38.799 38.487 -0.145 0.000 1.083 185 N HN 0.269 nan 8.380 nan 0.000 0.476 186 R N 2.906 123.150 120.500 -0.426 0.000 2.140 186 R HA -0.198 4.140 4.340 -0.003 0.000 0.250 186 R C 0.225 176.440 176.300 -0.142 0.000 1.150 186 R CA 1.609 57.494 56.100 -0.357 0.000 0.966 186 R CB -0.457 29.498 30.300 -0.575 0.000 0.869 186 R HN 0.640 nan 8.270 nan 0.000 0.445 187 F N -1.378 118.559 119.950 -0.021 0.000 2.710 187 F HA 0.589 5.114 4.527 -0.003 0.000 0.345 187 F C 0.439 176.095 175.800 -0.240 0.000 1.362 187 F CA -1.139 56.751 58.000 -0.184 0.000 1.175 187 F CB 0.418 39.315 39.000 -0.171 0.000 1.561 187 F HN -0.127 nan 8.300 nan 0.000 0.593 188 G N 1.224 109.904 108.800 -0.201 0.000 2.546 188 G HA2 0.303 4.261 3.960 -0.003 0.000 0.239 188 G HA3 0.303 4.261 3.960 -0.003 0.000 0.239 188 G C -0.419 174.279 174.900 -0.337 0.000 1.476 188 G CA -1.025 43.958 45.100 -0.196 0.000 1.064 188 G HN 0.326 nan 8.290 nan 0.000 0.561 189 K N 0.782 120.949 120.400 -0.389 0.000 2.350 189 K HA 0.278 4.596 4.320 -0.003 0.000 0.279 189 K C -0.374 175.800 176.600 -0.710 0.000 1.027 189 K CA 0.335 56.225 56.287 -0.662 0.000 0.969 189 K CB 0.857 32.732 32.500 -1.041 0.000 0.954 189 K HN 0.607 nan 8.250 nan 0.000 0.474 190 K N -0.156 119.892 120.400 -0.587 0.000 2.525 190 K HA 0.286 4.604 4.320 -0.003 0.000 0.254 190 K C -0.892 175.793 176.600 0.141 0.000 0.934 190 K CA -0.910 55.248 56.287 -0.214 0.000 0.802 190 K CB 1.503 33.673 32.500 -0.550 0.000 1.295 190 K HN 0.506 nan 8.250 nan 0.000 0.433 191 T N -0.153 114.660 114.554 0.432 0.000 2.943 191 T HA 0.470 4.818 4.350 -0.003 0.000 0.284 191 T C -0.003 174.924 174.700 0.377 0.000 1.015 191 T CA -1.001 61.352 62.100 0.422 0.000 1.042 191 T CB 1.185 70.319 68.868 0.445 0.000 1.055 191 T HN 0.629 nan 8.240 nan 0.000 0.500 192 M N 3.194 122.892 119.600 0.164 0.000 2.043 192 M HA 0.385 4.863 4.480 -0.003 0.000 0.322 192 M C -1.615 174.620 176.300 -0.108 0.000 0.962 192 M CA -1.089 54.088 55.300 -0.205 0.000 0.927 192 M CB 1.089 33.268 32.600 -0.701 0.000 1.466 192 M HN 0.679 nan 8.290 nan 0.000 0.412 193 L N 6.109 127.279 121.223 -0.088 0.000 2.278 193 L HA 0.365 4.703 4.340 -0.003 0.000 0.287 193 L C -1.247 175.610 176.870 -0.022 0.000 1.072 193 L CA 0.209 55.062 54.840 0.022 0.000 0.819 193 L CB 0.565 42.667 42.059 0.070 0.000 1.176 193 L HN 0.726 nan 8.230 nan 0.000 0.435 194 C N 5.012 124.326 119.300 0.023 0.000 2.264 194 C HA 0.720 5.178 4.460 -0.003 0.000 0.324 194 C C 0.076 174.940 174.990 -0.211 0.000 1.267 194 C CA -0.906 58.030 59.018 -0.137 0.000 1.618 194 C CB 0.546 28.293 27.740 0.011 0.000 2.278 194 C HN 0.678 nan 8.230 nan 0.000 0.499 195 V N 4.791 124.439 119.914 -0.443 0.000 2.925 195 V HA 0.751 4.869 4.120 -0.003 0.000 0.311 195 V C -1.730 174.124 176.094 -0.400 0.000 1.104 195 V CA -0.307 61.885 62.300 -0.180 0.000 0.954 195 V CB 2.068 33.938 31.823 0.079 0.000 1.022 195 V HN 0.935 nan 8.190 nan 0.000 0.427 196 W N 6.081 127.558 121.300 0.295 0.000 2.936 196 W HA 0.678 5.336 4.660 -0.003 0.000 0.338 196 W C -1.262 175.459 176.519 0.337 0.000 1.121 196 W CA -0.625 56.907 57.345 0.312 0.000 1.209 196 W CB 2.111 31.724 29.460 0.255 0.000 1.420 196 W HN 0.849 nan 8.180 nan 0.000 0.516 197 W N 2.060 123.447 121.300 0.145 0.000 3.059 197 W HA 0.415 5.073 4.660 -0.003 0.000 0.329 197 W C -1.614 174.900 176.519 -0.008 0.000 1.246 197 W CA -1.198 56.152 57.345 0.007 0.000 1.190 197 W CB 0.368 29.792 29.460 -0.060 0.000 1.423 197 W HN 0.387 nan 8.180 nan 0.000 0.571 198 D N -0.711 119.699 120.400 0.016 0.000 2.732 198 D HA 0.196 4.834 4.640 -0.003 0.000 0.292 198 D C 1.004 177.339 176.300 0.058 0.000 1.135 198 D CA -0.481 53.438 54.000 -0.135 0.000 1.071 198 D CB 0.556 41.333 40.800 -0.038 0.000 1.457 198 D HN 0.409 nan 8.370 nan 0.000 0.547 199 Q N -0.555 119.283 119.800 0.063 0.000 2.522 199 Q HA -0.058 4.280 4.340 -0.003 0.000 0.216 199 Q C 0.687 176.887 176.000 0.334 0.000 0.986 199 Q CA 1.581 57.528 55.803 0.239 0.000 0.901 199 Q CB -0.418 28.488 28.738 0.280 0.000 0.954 199 Q HN 0.262 nan 8.270 nan 0.000 0.502 200 S N -0.495 115.330 115.700 0.208 0.000 2.511 200 S HA 0.432 4.900 4.470 -0.003 0.000 0.214 200 S C 0.577 175.189 174.600 0.020 0.000 0.997 200 S CA 0.074 58.366 58.200 0.153 0.000 0.908 200 S CB 0.987 64.255 63.200 0.112 0.000 0.803 200 S HN 0.743 nan 8.310 nan 0.000 0.504 201 G N 0.864 109.565 108.800 -0.166 0.000 2.343 201 G HA2 0.040 3.998 3.960 -0.003 0.000 0.465 201 G HA3 0.040 3.998 3.960 -0.003 0.000 0.465 201 G C -0.808 173.876 174.900 -0.360 0.000 1.282 201 G CA -0.545 44.109 45.100 -0.743 0.000 0.996 201 G HN 0.416 nan 8.290 nan 0.000 0.521 202 V N 1.965 121.624 119.914 -0.425 0.000 2.506 202 V HA 0.178 4.296 4.120 -0.003 0.000 0.296 202 V C 1.543 177.645 176.094 0.013 0.000 1.004 202 V CA 0.537 62.739 62.300 -0.164 0.000 1.150 202 V CB -0.037 31.501 31.823 -0.475 0.000 0.911 202 V HN 0.685 nan 8.190 nan 0.000 0.476 203 I N 6.652 127.315 120.570 0.154 0.000 2.235 203 I HA 0.105 4.273 4.170 -0.003 0.000 0.241 203 I C 0.606 176.905 176.117 0.304 0.000 1.085 203 I CA 1.355 62.771 61.300 0.194 0.000 1.378 203 I CB -0.611 37.510 38.000 0.202 0.000 1.076 203 I HN 0.777 nan 8.210 nan 0.000 0.415 204 Y N -0.217 120.210 120.300 0.212 0.000 2.592 204 Y HA 0.446 4.994 4.550 -0.003 0.000 0.334 204 Y C -1.480 174.690 175.900 0.449 0.000 1.136 204 Y CA -1.305 56.938 58.100 0.238 0.000 1.042 204 Y CB 1.926 40.490 38.460 0.173 0.000 1.325 204 Y HN 0.087 nan 8.280 nan 0.000 0.457 205 Y N 1.004 121.065 120.300 -0.399 0.000 2.565 205 Y HA 0.683 5.231 4.550 -0.003 0.000 0.330 205 Y C -2.079 173.568 175.900 -0.420 0.000 1.150 205 Y CA -1.018 56.938 58.100 -0.239 0.000 1.055 205 Y CB 1.529 39.922 38.460 -0.112 0.000 1.337 205 Y HN 0.599 nan 8.280 nan 0.000 0.457 206 E N 2.636 122.781 120.200 -0.092 0.000 2.288 206 E HA 0.553 4.901 4.350 -0.003 0.000 0.268 206 E C -2.021 174.704 176.600 0.209 0.000 0.885 206 E CA -1.288 55.065 56.400 -0.078 0.000 0.767 206 E CB 2.902 32.617 29.700 0.026 0.000 1.220 206 E HN 0.592 nan 8.360 nan 0.000 0.427 207 L N 3.456 124.813 121.223 0.223 0.000 2.324 207 L HA 0.320 4.658 4.340 -0.003 0.000 0.274 207 L C -1.475 175.610 176.870 0.359 0.000 1.012 207 L CA -0.693 54.330 54.840 0.305 0.000 0.859 207 L CB 0.671 42.904 42.059 0.290 0.000 1.224 207 L HN 0.450 nan 8.230 nan 0.000 0.429 208 L N 4.813 126.181 121.223 0.242 0.000 2.455 208 L HA 0.128 4.466 4.340 -0.003 0.000 0.272 208 L C 0.599 177.564 176.870 0.158 0.000 1.174 208 L CA 0.444 55.385 54.840 0.169 0.000 0.869 208 L CB 0.048 42.163 42.059 0.094 0.000 1.130 208 L HN 0.500 nan 8.230 nan 0.000 0.474 209 K N 4.928 125.322 120.400 -0.010 0.000 2.524 209 K HA 0.040 4.358 4.320 -0.003 0.000 0.279 209 K C -2.195 174.376 176.600 -0.048 0.000 0.993 209 K CA -1.429 54.736 56.287 -0.203 0.000 1.030 209 K CB -0.477 31.884 32.500 -0.231 0.000 0.891 209 K HN 0.339 nan 8.250 nan 0.000 0.488 210 P HA -0.154 nan 4.420 nan 0.000 0.263 210 P C 0.340 177.629 177.300 -0.018 0.000 1.162 210 P CA 1.183 64.266 63.100 -0.029 0.000 0.758 210 P CB 0.243 31.849 31.700 -0.157 0.000 0.773 211 G N 1.521 110.346 108.800 0.041 0.000 2.351 211 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.297 211 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.297 211 G C -0.255 174.684 174.900 0.065 0.000 1.054 211 G CA -0.023 45.105 45.100 0.047 0.000 1.123 211 G HN 0.625 nan 8.290 nan 0.000 0.512 212 E N -0.137 120.131 120.200 0.113 0.000 2.199 212 E HA 0.653 5.001 4.350 -0.003 0.000 0.265 212 E C 0.377 177.022 176.600 0.074 0.000 0.882 212 E CA -0.456 55.988 56.400 0.073 0.000 0.759 212 E CB 1.394 31.127 29.700 0.055 0.000 1.148 212 E HN 0.173 nan 8.360 nan 0.000 0.412 213 T N 2.085 116.676 114.554 0.062 0.000 2.902 213 T HA 0.424 4.772 4.350 -0.003 0.000 0.280 213 T C -1.153 173.582 174.700 0.057 0.000 0.992 213 T CA -0.514 61.619 62.100 0.056 0.000 1.015 213 T CB 1.053 69.953 68.868 0.052 0.000 1.044 213 T HN 0.233 nan 8.240 nan 0.000 0.520 214 V N 4.906 124.852 119.914 0.052 0.000 2.340 214 V HA 0.452 4.570 4.120 -0.003 0.000 0.277 214 V C -0.857 175.292 176.094 0.091 0.000 1.017 214 V CA -0.770 61.585 62.300 0.092 0.000 0.820 214 V CB 0.655 32.539 31.823 0.102 0.000 1.028 214 V HN 1.020 nan 8.190 nan 0.000 0.436 215 N N 4.834 123.601 118.700 0.112 0.000 2.443 215 N HA 0.689 5.427 4.740 -0.003 0.000 0.293 215 N C 1.160 176.759 175.510 0.148 0.000 1.159 215 N CA -0.142 52.969 53.050 0.101 0.000 0.904 215 N CB 1.794 40.325 38.487 0.074 0.000 1.214 215 N HN 0.423 nan 8.380 nan 0.000 0.513 216 A N 1.081 123.981 122.820 0.135 0.000 1.923 216 A HA -0.314 4.004 4.320 -0.003 0.000 0.222 216 A C 2.181 179.871 177.584 0.177 0.000 1.258 216 A CA 2.916 55.057 52.037 0.173 0.000 0.670 216 A CB -1.787 17.285 19.000 0.120 0.000 0.834 216 A HN 0.922 nan 8.150 nan 0.000 0.470 217 A N -0.454 122.437 122.820 0.118 0.000 1.902 217 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 217 A C 2.171 179.816 177.584 0.101 0.000 1.181 217 A CA 2.260 54.349 52.037 0.087 0.000 0.623 217 A CB -0.450 18.585 19.000 0.058 0.000 0.818 217 A HN 0.651 nan 8.150 nan 0.000 0.443 218 R N -1.824 118.755 120.500 0.131 0.000 2.115 218 R HA -0.160 4.178 4.340 -0.003 0.000 0.230 218 R C 1.913 178.342 176.300 0.215 0.000 1.111 218 R CA 1.858 58.046 56.100 0.146 0.000 0.976 218 R CB -0.879 29.508 30.300 0.145 0.000 0.870 218 R HN 0.501 nan 8.270 nan 0.000 0.445 219 Y N 1.552 121.919 120.300 0.112 0.000 2.114 219 Y HA -0.190 4.358 4.550 -0.004 0.000 0.284 219 Y C 1.971 177.911 175.900 0.066 0.000 1.143 219 Y CA 2.142 60.328 58.100 0.143 0.000 1.135 219 Y CB -0.622 37.956 38.460 0.196 0.000 0.980 219 Y HN 0.239 nan 8.280 nan 0.000 0.499 220 Q N -0.474 119.313 119.800 -0.022 0.000 2.062 220 Q HA -0.380 3.958 4.340 -0.003 0.000 0.209 220 Q C 2.291 178.184 176.000 -0.178 0.000 0.996 220 Q CA 2.319 58.020 55.803 -0.171 0.000 0.859 220 Q CB -0.430 28.261 28.738 -0.079 0.000 0.920 220 Q HN 0.477 nan 8.270 nan 0.000 0.415 221 Q N 0.786 120.543 119.800 -0.071 0.000 2.133 221 Q HA -0.261 4.077 4.340 -0.003 0.000 0.208 221 Q C 1.848 177.807 176.000 -0.069 0.000 0.991 221 Q CA 2.079 57.849 55.803 -0.054 0.000 0.867 221 Q CB -0.048 28.696 28.738 0.009 0.000 0.911 221 Q HN 0.427 nan 8.270 nan 0.000 0.417 222 Q N -0.544 119.230 119.800 -0.043 0.000 2.016 222 Q HA -0.106 4.232 4.340 -0.003 0.000 0.200 222 Q C 2.278 178.103 176.000 -0.292 0.000 0.978 222 Q CA 1.334 57.114 55.803 -0.039 0.000 0.833 222 Q CB -0.206 28.608 28.738 0.126 0.000 0.895 222 Q HN 0.384 nan 8.270 nan 0.000 0.427 223 L N 0.720 121.660 121.223 -0.472 0.000 1.978 223 L HA -0.296 4.042 4.340 -0.003 0.000 0.218 223 L C 2.382 178.982 176.870 -0.451 0.000 1.075 223 L CA 1.454 55.939 54.840 -0.591 0.000 0.767 223 L CB -0.422 41.229 42.059 -0.679 0.000 0.890 223 L HN 0.283 nan 8.230 nan 0.000 0.434 224 I N -0.321 120.019 120.570 -0.382 0.000 2.087 224 I HA -0.419 3.749 4.170 -0.003 0.000 0.240 224 I C 2.208 178.152 176.117 -0.288 0.000 1.054 224 I CA 1.984 63.088 61.300 -0.326 0.000 1.311 224 I CB -0.538 37.312 38.000 -0.250 0.000 1.024 224 I HN 0.431 nan 8.210 nan 0.000 0.402 225 N N 0.584 119.128 118.700 -0.260 0.000 2.205 225 N HA -0.190 4.548 4.740 -0.003 0.000 0.186 225 N C 1.987 177.169 175.510 -0.546 0.000 1.015 225 N CA 0.894 53.752 53.050 -0.320 0.000 0.862 225 N CB -0.079 38.298 38.487 -0.184 0.000 0.986 225 N HN 0.371 nan 8.380 nan 0.000 0.429 226 L N 1.928 122.883 121.223 -0.447 0.000 1.970 226 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 226 L C 2.067 178.805 176.870 -0.220 0.000 1.071 226 L CA 1.795 56.408 54.840 -0.380 0.000 0.751 226 L CB -0.904 40.894 42.059 -0.435 0.000 0.889 226 L HN 0.266 nan 8.230 nan 0.000 0.432 227 N N -0.578 118.055 118.700 -0.111 0.000 2.149 227 N HA -0.271 4.467 4.740 -0.003 0.000 0.188 227 N C 2.085 177.545 175.510 -0.084 0.000 1.019 227 N CA 0.778 53.835 53.050 0.012 0.000 0.857 227 N CB -0.043 38.335 38.487 -0.181 0.000 0.997 227 N HN 0.254 nan 8.380 nan 0.000 0.426 228 R N 0.927 121.321 120.500 -0.177 0.000 2.083 228 R HA -0.096 4.242 4.340 -0.003 0.000 0.237 228 R C 1.781 177.991 176.300 -0.151 0.000 1.137 228 R CA 1.613 57.614 56.100 -0.165 0.000 0.951 228 R CB -0.655 29.525 30.300 -0.199 0.000 0.851 228 R HN 0.331 nan 8.270 nan 0.000 0.434 229 A N 0.330 123.012 122.820 -0.230 0.000 2.167 229 A HA -0.049 4.269 4.320 -0.003 0.000 0.214 229 A C 1.984 179.528 177.584 -0.067 0.000 1.151 229 A CA 0.387 52.315 52.037 -0.181 0.000 0.735 229 A CB -0.207 18.598 19.000 -0.325 0.000 0.802 229 A HN 0.315 nan 8.150 nan 0.000 0.467 230 L N -0.794 120.405 121.223 -0.041 0.000 2.131 230 L HA -0.079 4.260 4.340 -0.003 0.000 0.206 230 L C 2.150 179.069 176.870 0.082 0.000 1.087 230 L CA 1.679 56.537 54.840 0.030 0.000 0.767 230 L CB -0.350 41.724 42.059 0.025 0.000 0.917 230 L HN 0.322 nan 8.230 nan 0.000 0.441 231 Q N -0.378 119.456 119.800 0.057 0.000 2.297 231 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 231 Q C 2.213 178.243 176.000 0.049 0.000 0.962 231 Q CA 1.202 57.048 55.803 0.072 0.000 0.879 231 Q CB -0.259 28.503 28.738 0.039 0.000 0.947 231 Q HN 0.571 nan 8.270 nan 0.000 0.462 232 R N 0.799 121.314 120.500 0.025 0.000 2.052 232 R HA -0.007 4.331 4.340 -0.003 0.000 0.224 232 R C 2.034 178.354 176.300 0.033 0.000 1.149 232 R CA 0.660 56.771 56.100 0.018 0.000 0.962 232 R CB 0.232 30.530 30.300 -0.004 0.000 0.856 232 R HN -0.053 nan 8.270 nan 0.000 0.433 233 K N 0.202 120.627 120.400 0.042 0.000 2.148 233 K HA -0.020 4.298 4.320 -0.003 0.000 0.204 233 K C 0.292 176.934 176.600 0.071 0.000 1.050 233 K CA 0.791 57.111 56.287 0.055 0.000 0.942 233 K CB 0.220 32.758 32.500 0.064 0.000 0.724 233 K HN 0.087 nan 8.250 nan 0.000 0.446 234 R N 1.155 121.718 120.500 0.105 0.000 2.477 234 R HA 0.167 4.505 4.340 -0.003 0.000 0.285 234 R C -2.198 174.175 176.300 0.121 0.000 1.415 234 R CA -1.669 54.509 56.100 0.130 0.000 1.446 234 R CB 0.834 31.306 30.300 0.288 0.000 1.110 234 R HN 0.001 nan 8.270 nan 0.000 0.590 235 P HA -0.053 nan 4.420 nan 0.000 0.234 235 P C 0.413 177.711 177.300 -0.003 0.000 1.167 235 P CA 0.616 63.738 63.100 0.036 0.000 0.763 235 P CB 0.535 32.244 31.700 0.014 0.000 0.835 236 E N -0.331 119.815 120.200 -0.091 0.000 2.130 236 E HA -0.204 4.144 4.350 -0.003 0.000 0.196 236 E C 1.109 177.566 176.600 -0.238 0.000 0.998 236 E CA 1.374 57.632 56.400 -0.236 0.000 0.806 236 E CB -0.784 28.649 29.700 -0.446 0.000 0.738 236 E HN 0.422 nan 8.360 nan 0.000 0.459 237 Y N 0.729 121.046 120.300 0.028 0.000 2.529 237 Y HA -0.016 4.532 4.550 -0.003 0.000 0.290 237 Y C 1.868 177.793 175.900 0.042 0.000 1.177 237 Y CA 0.199 58.323 58.100 0.040 0.000 1.305 237 Y CB 0.143 38.634 38.460 0.052 0.000 1.047 237 Y HN 0.007 nan 8.280 nan 0.000 0.522 238 Q N 0.314 120.188 119.800 0.123 0.000 2.172 238 Q HA -0.057 4.281 4.340 -0.003 0.000 0.200 238 Q C 1.063 177.098 176.000 0.058 0.000 0.964 238 Q CA 0.742 56.593 55.803 0.080 0.000 0.855 238 Q CB -0.048 28.718 28.738 0.047 0.000 0.918 238 Q HN 0.261 nan 8.270 nan 0.000 0.444 244 V N 5.229 125.094 119.914 -0.081 0.000 2.470 244 V HA 0.234 4.353 4.120 -0.003 0.000 0.276 244 V C 0.841 176.781 176.094 -0.257 0.000 1.040 244 V CA -0.128 61.907 62.300 -0.441 0.000 1.008 244 V CB 0.830 31.918 31.823 -1.225 0.000 0.990 244 V HN 0.395 nan 8.190 nan 0.000 0.477 245 I N 6.264 126.765 120.570 -0.115 0.000 2.337 245 I HA 0.247 4.415 4.170 -0.003 0.000 0.291 245 I C -0.192 175.912 176.117 -0.020 0.000 1.046 245 I CA -0.001 61.303 61.300 0.008 0.000 1.324 245 I CB 0.456 38.528 38.000 0.119 0.000 1.409 245 I HN 0.421 nan 8.210 nan 0.000 0.494 246 F N 7.957 127.821 119.950 -0.144 0.000 2.405 246 F HA 0.447 4.972 4.527 -0.003 0.000 0.355 246 F C -0.467 175.331 175.800 -0.003 0.000 1.121 246 F CA -0.896 57.008 58.000 -0.160 0.000 1.112 246 F CB 1.266 40.172 39.000 -0.155 0.000 1.126 246 F HN 0.313 nan 8.300 nan 0.000 0.481 247 L N 8.503 129.497 121.223 -0.380 0.000 2.298 247 L HA 0.484 4.822 4.340 -0.003 0.000 0.284 247 L C -1.210 175.483 176.870 -0.295 0.000 1.013 247 L CA -0.153 54.561 54.840 -0.211 0.000 0.824 247 L CB 0.430 42.391 42.059 -0.163 0.000 1.221 247 L HN 0.710 nan 8.230 nan 0.000 0.418 248 H N 1.667 120.573 119.070 -0.273 0.000 3.042 248 H HA 0.517 5.071 4.556 -0.003 0.000 0.346 248 H C -1.758 173.597 175.328 0.045 0.000 1.294 248 H CA -1.164 54.815 56.048 -0.116 0.000 1.141 248 H CB 0.841 30.619 29.762 0.027 0.000 1.872 248 H HN 0.565 nan 8.280 nan 0.000 0.541 249 D N 0.288 120.700 120.400 0.021 0.000 2.264 249 D HA 0.058 4.696 4.640 -0.003 0.000 0.249 249 D C 0.285 176.539 176.300 -0.077 0.000 1.070 249 D CA -0.620 53.416 54.000 0.060 0.000 0.912 249 D CB 0.511 41.367 40.800 0.094 0.000 1.193 249 D HN 0.442 nan 8.370 nan 0.000 0.427 250 N N 0.435 119.121 118.700 -0.023 0.000 2.719 250 N HA 0.020 4.758 4.740 -0.003 0.000 0.207 250 N C 0.166 175.580 175.510 -0.161 0.000 1.551 250 N CA 0.234 53.233 53.050 -0.086 0.000 0.914 250 N CB -0.755 37.695 38.487 -0.062 0.000 1.215 250 N HN 0.581 nan 8.380 nan 0.000 0.480 251 A N 1.839 124.489 122.820 -0.283 0.000 2.555 251 A HA 0.047 4.365 4.320 -0.003 0.000 0.233 251 A C -0.478 176.963 177.584 -0.238 0.000 1.060 251 A CA -0.698 51.097 52.037 -0.403 0.000 0.759 251 A CB 0.343 18.778 19.000 -0.942 0.000 0.995 251 A HN 0.114 nan 8.150 nan 0.000 0.506 252 P HA -0.129 nan 4.420 nan 0.000 0.219 252 P C 1.609 178.888 177.300 -0.036 0.000 1.150 252 P CA 1.637 64.690 63.100 -0.078 0.000 0.814 252 P CB 0.095 31.757 31.700 -0.063 0.000 0.787 253 S N -0.298 115.353 115.700 -0.081 0.000 2.356 253 S HA -0.182 4.286 4.470 -0.003 0.000 0.223 253 S C 1.878 176.556 174.600 0.131 0.000 1.032 253 S CA 1.083 59.281 58.200 -0.002 0.000 1.005 253 S CB -1.276 61.882 63.200 -0.070 0.000 0.867 253 S HN 0.346 nan 8.310 nan 0.000 0.449 254 H N -0.929 118.071 119.070 -0.116 0.000 2.559 254 H HA 0.068 4.621 4.556 -0.003 0.000 0.273 254 H C 1.532 176.993 175.328 0.222 0.000 1.000 254 H CA 0.875 57.002 56.048 0.131 0.000 1.195 254 H CB 0.098 29.898 29.762 0.063 0.000 1.368 254 H HN 0.307 nan 8.280 nan 0.000 0.592 255 T N -0.089 114.590 114.554 0.208 0.000 3.054 255 T HA 0.314 4.662 4.350 -0.003 0.000 0.255 255 T C 0.795 175.576 174.700 0.134 0.000 1.035 255 T CA -0.117 62.070 62.100 0.145 0.000 0.941 255 T CB -0.129 68.771 68.868 0.053 0.000 1.026 255 T HN 0.358 nan 8.240 nan 0.000 0.533 256 A N 1.053 123.963 122.820 0.151 0.000 2.498 256 A HA 0.410 4.728 4.320 -0.003 0.000 0.239 256 A C 1.430 179.077 177.584 0.105 0.000 1.068 256 A CA -0.199 51.907 52.037 0.116 0.000 0.766 256 A CB 0.229 19.303 19.000 0.123 0.000 1.003 256 A HN 0.403 nan 8.150 nan 0.000 0.497 257 R N 1.946 122.490 120.500 0.073 0.000 2.134 257 R HA -0.243 4.095 4.340 -0.003 0.000 0.248 257 R C 2.203 178.534 176.300 0.051 0.000 1.143 257 R CA 2.700 58.834 56.100 0.056 0.000 0.957 257 R CB -0.767 29.557 30.300 0.040 0.000 0.867 257 R HN 0.878 nan 8.270 nan 0.000 0.441 258 A N -0.804 122.049 122.820 0.054 0.000 1.902 258 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 258 A C 2.302 179.910 177.584 0.039 0.000 1.181 258 A CA 1.778 53.838 52.037 0.039 0.000 0.623 258 A CB -0.552 18.474 19.000 0.043 0.000 0.818 258 A HN 0.185 nan 8.150 nan 0.000 0.443 259 V N -0.142 119.825 119.914 0.087 0.000 2.323 259 V HA -0.230 3.888 4.120 -0.003 0.000 0.244 259 V C 2.538 178.671 176.094 0.065 0.000 1.041 259 V CA 2.051 64.409 62.300 0.098 0.000 1.025 259 V CB -0.897 31.083 31.823 0.261 0.000 0.656 259 V HN 0.504 nan 8.190 nan 0.000 0.451 260 R N 0.143 120.703 120.500 0.100 0.000 2.117 260 R HA -0.184 4.154 4.340 -0.003 0.000 0.243 260 R C 2.002 178.316 176.300 0.024 0.000 1.143 260 R CA 1.811 57.961 56.100 0.085 0.000 0.968 260 R CB -0.355 30.000 30.300 0.092 0.000 0.863 260 R HN 0.561 nan 8.270 nan 0.000 0.444 261 D N -0.862 119.541 120.400 0.006 0.000 2.289 261 D HA -0.024 4.614 4.640 -0.003 0.000 0.207 261 D C 1.445 177.705 176.300 -0.067 0.000 0.966 261 D CA 0.983 54.969 54.000 -0.024 0.000 0.868 261 D CB 0.267 41.058 40.800 -0.015 0.000 0.943 261 D HN 0.202 nan 8.370 nan 0.000 0.514 262 T N 1.384 115.889 114.554 -0.083 0.000 2.698 262 T HA -0.056 4.292 4.350 -0.003 0.000 0.260 262 T C 2.318 176.879 174.700 -0.231 0.000 1.044 262 T CA 0.401 62.410 62.100 -0.153 0.000 1.149 262 T CB -0.350 68.420 68.868 -0.162 0.000 0.864 262 T HN 0.052 nan 8.240 nan 0.000 0.419 263 L N 0.920 122.007 121.223 -0.227 0.000 2.034 263 L HA -0.252 4.086 4.340 -0.003 0.000 0.217 263 L C 2.774 179.501 176.870 -0.239 0.000 1.077 263 L CA 1.765 56.435 54.840 -0.283 0.000 0.769 263 L CB -0.525 41.450 42.059 -0.140 0.000 0.890 263 L HN 0.373 nan 8.230 nan 0.000 0.435 264 E N -0.485 119.636 120.200 -0.133 0.000 2.065 264 E HA -0.256 4.092 4.350 -0.003 0.000 0.201 264 E C 1.427 177.942 176.600 -0.141 0.000 1.016 264 E CA 1.996 58.338 56.400 -0.097 0.000 0.818 264 E CB 0.014 29.680 29.700 -0.057 0.000 0.749 264 E HN 0.563 nan 8.360 nan 0.000 0.453 265 T N -0.930 113.521 114.554 -0.172 0.000 3.278 265 T HA 0.159 4.507 4.350 -0.003 0.000 0.251 265 T C 1.165 175.699 174.700 -0.276 0.000 1.039 265 T CA -0.076 61.915 62.100 -0.182 0.000 0.935 265 T CB 0.193 68.977 68.868 -0.140 0.000 1.034 265 T HN 0.020 nan 8.240 nan 0.000 0.575 266 L N 0.682 121.660 121.223 -0.407 0.000 2.556 266 L HA 0.393 4.731 4.340 -0.003 0.000 0.226 266 L C 1.089 177.630 176.870 -0.549 0.000 1.089 266 L CA 0.088 54.540 54.840 -0.647 0.000 0.864 266 L CB -0.165 41.178 42.059 -1.194 0.000 1.067 266 L HN 0.348 nan 8.230 nan 0.000 0.477 267 N N 0.156 118.667 118.700 -0.315 0.000 2.746 267 N HA -0.200 4.538 4.740 -0.003 0.000 0.250 267 N C -1.456 174.095 175.510 0.069 0.000 1.055 267 N CA 0.240 53.224 53.050 -0.110 0.000 0.699 267 N CB -0.480 37.973 38.487 -0.057 0.000 0.919 267 N HN 0.140 nan 8.380 nan 0.000 0.548 268 W N 1.182 122.411 121.300 -0.117 0.000 2.551 268 W HA 0.425 5.083 4.660 -0.002 0.000 0.330 268 W C 0.822 177.315 176.519 -0.043 0.000 1.063 268 W CA -0.725 56.556 57.345 -0.107 0.000 1.222 268 W CB 0.471 29.810 29.460 -0.202 0.000 1.349 268 W HN 0.027 nan 8.180 nan 0.000 0.536 269 E N 2.197 122.524 120.200 0.210 0.000 2.259 269 E HA 0.260 4.608 4.350 -0.003 0.000 0.281 269 E C -0.482 176.228 176.600 0.183 0.000 1.037 269 E CA -0.241 56.246 56.400 0.145 0.000 0.854 269 E CB 1.174 30.926 29.700 0.086 0.000 1.051 269 E HN 0.291 nan 8.360 nan 0.000 0.409 270 V N 4.017 124.049 119.914 0.197 0.000 2.353 270 V HA 0.280 4.398 4.120 -0.003 0.000 0.264 270 V C 0.553 176.767 176.094 0.200 0.000 1.049 270 V CA -0.748 61.708 62.300 0.261 0.000 0.896 270 V CB 0.320 32.339 31.823 0.325 0.000 1.025 270 V HN 0.592 nan 8.190 nan 0.000 0.475 271 L N 7.439 128.773 121.223 0.186 0.000 2.525 271 L HA 0.225 4.564 4.340 -0.003 0.000 0.278 271 L C -1.463 175.509 176.870 0.171 0.000 1.218 271 L CA -1.003 53.925 54.840 0.147 0.000 0.878 271 L CB 1.040 43.200 42.059 0.169 0.000 1.127 271 L HN 0.529 nan 8.230 nan 0.000 0.492 272 P HA -0.008 nan 4.420 nan 0.000 0.268 272 P C -0.977 176.436 177.300 0.187 0.000 1.205 272 P CA 0.253 63.423 63.100 0.115 0.000 0.771 272 P CB 0.549 32.271 31.700 0.036 0.000 0.858 273 H N 1.557 120.667 119.070 0.066 0.000 3.177 273 H HA 0.396 4.950 4.556 -0.003 0.000 0.314 273 H C -0.664 174.696 175.328 0.054 0.000 1.059 273 H CA -0.686 55.408 56.048 0.078 0.000 1.515 273 H CB 1.329 31.151 29.762 0.099 0.000 1.672 273 H HN 0.524 nan 8.280 nan 0.000 0.514 274 A N 3.463 126.141 122.820 -0.237 0.000 2.587 274 A HA 0.344 4.662 4.320 -0.003 0.000 0.235 274 A C 0.640 178.080 177.584 -0.241 0.000 1.044 274 A CA 0.491 52.415 52.037 -0.189 0.000 0.754 274 A CB -0.154 18.767 19.000 -0.132 0.000 0.968 274 A HN 0.785 nan 8.150 nan 0.000 0.509 275 A N 2.348 125.118 122.820 -0.084 0.000 2.498 275 A HA 0.456 4.774 4.320 -0.003 0.000 0.239 275 A C 0.037 177.664 177.584 0.073 0.000 1.068 275 A CA 0.257 52.249 52.037 -0.074 0.000 0.766 275 A CB -0.682 18.311 19.000 -0.011 0.000 1.003 275 A HN 1.572 nan 8.150 nan 0.000 0.497 276 Y N 0.389 120.670 120.300 -0.031 0.000 3.125 276 Y HA -0.186 4.362 4.550 -0.004 0.000 0.200 276 Y C 0.739 176.683 175.900 0.074 0.000 1.373 276 Y CA 0.982 59.096 58.100 0.024 0.000 1.180 276 Y CB -2.161 36.332 38.460 0.054 0.000 1.381 276 Y HN 0.504 nan 8.280 nan 0.000 0.501 277 S N 0.050 115.820 115.700 0.117 0.000 2.327 277 S HA 0.189 4.658 4.470 -0.003 0.000 0.203 277 S C -1.275 173.470 174.600 0.242 0.000 1.326 277 S CA -0.545 57.716 58.200 0.103 0.000 1.248 277 S CB 0.795 63.937 63.200 -0.098 0.000 1.199 277 S HN 0.290 nan 8.310 nan 0.000 0.422 278 P HA -0.074 nan 4.420 nan 0.000 0.222 278 P C 0.911 178.450 177.300 0.399 0.000 1.153 278 P CA 0.994 64.293 63.100 0.333 0.000 0.798 278 P CB -0.017 31.839 31.700 0.260 0.000 0.796 279 D N -0.589 120.012 120.400 0.335 0.000 2.378 279 D HA -0.109 4.529 4.640 -0.003 0.000 0.222 279 D C 1.636 178.104 176.300 0.281 0.000 0.980 279 D CA 0.505 54.682 54.000 0.294 0.000 0.907 279 D CB -0.780 40.082 40.800 0.103 0.000 0.899 279 D HN 0.196 nan 8.370 nan 0.000 0.527 280 L N -0.354 121.092 121.223 0.371 0.000 2.590 280 L HA 0.353 4.691 4.340 -0.003 0.000 0.227 280 L C 0.413 177.624 176.870 0.568 0.000 1.099 280 L CA 0.108 55.188 54.840 0.401 0.000 0.872 280 L CB 0.152 42.424 42.059 0.356 0.000 1.088 280 L HN 0.006 nan 8.230 nan 0.000 0.479 281 A N 0.106 123.304 122.820 0.630 0.000 2.273 281 A HA 0.531 4.849 4.320 -0.003 0.000 0.315 281 A C -1.860 175.856 177.584 0.221 0.000 1.256 281 A CA -1.310 50.969 52.037 0.405 0.000 0.851 281 A CB 0.873 20.014 19.000 0.234 0.000 1.172 281 A HN -0.062 nan 8.150 nan 0.000 0.508 282 P HA -0.172 nan 4.420 nan 0.000 0.215 282 P C 1.685 178.833 177.300 -0.255 0.000 1.157 282 P CA 1.951 64.719 63.100 -0.552 0.000 0.868 282 P CB 0.151 31.733 31.700 -0.198 0.000 0.788 283 S N -0.248 115.525 115.700 0.120 0.000 2.390 283 S HA -0.257 4.211 4.470 -0.003 0.000 0.234 283 S C 1.599 175.993 174.600 -0.342 0.000 1.063 283 S CA 1.983 60.179 58.200 -0.007 0.000 1.108 283 S CB -1.375 61.885 63.200 0.100 0.000 0.975 283 S HN 0.246 nan 8.310 nan 0.000 0.442 284 D N 0.730 121.170 120.400 0.067 0.000 2.087 284 D HA -0.064 4.574 4.640 -0.003 0.000 0.203 284 D C 2.064 178.491 176.300 0.213 0.000 0.976 284 D CA 1.580 55.794 54.000 0.357 0.000 0.865 284 D CB -0.752 40.278 40.800 0.384 0.000 1.005 284 D HN 0.667 nan 8.370 nan 0.000 0.449 285 Y N -0.432 120.020 120.300 0.253 0.000 2.465 285 Y HA -0.124 4.423 4.550 -0.004 0.000 0.289 285 Y C 2.119 178.157 175.900 0.231 0.000 1.150 285 Y CA 1.546 59.783 58.100 0.229 0.000 1.293 285 Y CB -0.567 38.024 38.460 0.219 0.000 0.977 285 Y HN 0.162 nan 8.280 nan 0.000 0.556 286 H N -1.038 117.828 119.070 -0.340 0.000 2.373 286 H HA 0.116 4.670 4.556 -0.004 0.000 0.290 286 H C 1.694 176.947 175.328 -0.124 0.000 0.989 286 H CA 0.774 56.702 56.048 -0.199 0.000 1.250 286 H CB -0.356 29.179 29.762 -0.379 0.000 1.477 286 H HN 0.227 nan 8.280 nan 0.000 0.551 287 L N -0.183 120.840 121.223 -0.332 0.000 2.007 287 L HA -0.001 4.337 4.340 -0.003 0.000 0.205 287 L C 1.553 178.368 176.870 -0.091 0.000 1.073 287 L CA 1.614 56.230 54.840 -0.373 0.000 0.744 287 L CB -0.877 40.689 42.059 -0.823 0.000 0.898 287 L HN 0.249 nan 8.230 nan 0.000 0.435 288 F N 0.129 120.106 119.950 0.045 0.000 2.186 288 F HA -0.056 4.469 4.527 -0.003 0.000 0.299 288 F C 2.565 178.395 175.800 0.049 0.000 1.090 288 F CA 0.869 58.889 58.000 0.034 0.000 1.307 288 F CB -1.720 37.297 39.000 0.028 0.000 1.019 288 F HN 0.183 nan 8.300 nan 0.000 0.489 289 A N -0.876 122.093 122.820 0.249 0.000 1.940 289 A HA -0.213 4.105 4.320 -0.003 0.000 0.219 289 A C 2.467 180.202 177.584 0.252 0.000 1.176 289 A CA 2.005 54.174 52.037 0.220 0.000 0.631 289 A CB -1.188 17.948 19.000 0.228 0.000 0.814 289 A HN 0.334 nan 8.150 nan 0.000 0.446 290 S N -1.343 114.493 115.700 0.227 0.000 2.383 290 S HA -0.158 4.310 4.470 -0.003 0.000 0.227 290 S C 2.055 176.839 174.600 0.306 0.000 1.026 290 S CA 1.675 60.048 58.200 0.289 0.000 0.981 290 S CB -0.370 63.004 63.200 0.288 0.000 0.818 290 S HN 0.590 nan 8.310 nan 0.000 0.472 291 M N 0.877 120.567 119.600 0.151 0.000 2.099 291 M HA 0.044 4.522 4.480 -0.003 0.000 0.262 291 M C 2.113 178.375 176.300 -0.063 0.000 1.067 291 M CA 1.749 56.921 55.300 -0.213 0.000 1.124 291 M CB -0.956 31.490 32.600 -0.256 0.000 1.353 291 M HN 0.426 nan 8.290 nan 0.000 0.410 292 G N 0.140 108.948 108.800 0.013 0.000 2.679 292 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.222 292 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.222 292 G C 1.267 176.101 174.900 -0.110 0.000 1.164 292 G CA 1.725 46.788 45.100 -0.062 0.000 0.769 292 G HN 0.585 nan 8.290 nan 0.000 0.610 293 H N 0.633 119.709 119.070 0.010 0.000 2.253 293 H HA 0.025 4.581 4.556 -0.001 0.000 0.299 293 H C 2.930 178.260 175.328 0.002 0.000 1.064 293 H CA 1.284 57.340 56.048 0.014 0.000 1.264 293 H CB -0.664 29.123 29.762 0.043 0.000 1.371 293 H HN 0.401 nan 8.280 nan 0.000 0.493 294 A N 1.083 124.002 122.820 0.165 0.000 2.276 294 A HA -0.009 4.309 4.320 -0.003 0.000 0.205 294 A C 2.266 179.899 177.584 0.081 0.000 1.234 294 A CA 0.489 52.613 52.037 0.145 0.000 0.797 294 A CB -0.815 18.305 19.000 0.200 0.000 0.769 294 A HN 0.282 nan 8.150 nan 0.000 0.491 295 L N -1.349 119.833 121.223 -0.068 0.000 2.463 295 L HA 0.191 4.529 4.340 -0.003 0.000 0.219 295 L C 1.575 178.344 176.870 -0.168 0.000 1.088 295 L CA 0.044 54.753 54.840 -0.218 0.000 0.849 295 L CB -0.399 41.514 42.059 -0.243 0.000 1.012 295 L HN 0.403 nan 8.230 nan 0.000 0.468 296 A N 0.731 123.492 122.820 -0.098 0.000 2.555 296 A HA -0.091 4.227 4.320 -0.003 0.000 0.233 296 A C 1.297 178.819 177.584 -0.102 0.000 1.060 296 A CA 0.764 52.748 52.037 -0.089 0.000 0.759 296 A CB 0.006 18.977 19.000 -0.048 0.000 0.995 296 A HN 0.579 nan 8.150 nan 0.000 0.506 297 E N -0.848 119.290 120.200 -0.103 0.000 3.760 297 E HA -0.306 4.042 4.350 -0.003 0.000 0.317 297 E C 0.413 176.918 176.600 -0.158 0.000 0.730 297 E CA 1.586 57.924 56.400 -0.103 0.000 1.106 297 E CB -0.886 28.771 29.700 -0.072 0.000 1.574 297 E HN 0.885 nan 8.360 nan 0.000 0.451 298 Q N 0.752 120.414 119.800 -0.229 0.000 2.373 298 Q HA 0.303 4.641 4.340 -0.003 0.000 0.255 298 Q C -0.510 175.210 176.000 -0.467 0.000 0.980 298 Q CA 0.445 56.002 55.803 -0.410 0.000 0.882 298 Q CB 0.776 29.154 28.738 -0.600 0.000 1.249 298 Q HN 0.201 nan 8.270 nan 0.000 0.438 299 R N 2.004 122.150 120.500 -0.591 0.000 2.740 299 R HA 0.535 4.873 4.340 -0.003 0.000 0.282 299 R C -1.246 174.599 176.300 -0.758 0.000 0.969 299 R CA -0.567 55.254 56.100 -0.464 0.000 0.918 299 R CB 1.389 31.556 30.300 -0.222 0.000 1.175 299 R HN 0.476 nan 8.270 nan 0.000 0.464 300 F N 2.134 121.965 119.950 -0.199 0.000 2.500 300 F HA 0.167 4.692 4.527 -0.004 0.000 0.349 300 F C 0.968 176.675 175.800 -0.156 0.000 1.127 300 F CA -0.934 56.871 58.000 -0.324 0.000 0.998 300 F CB 1.416 39.974 39.000 -0.736 0.000 1.237 300 F HN 0.622 nan 8.300 nan 0.000 0.439 301 D N 0.270 120.719 120.400 0.082 0.000 2.183 301 D HA -0.047 4.591 4.640 -0.003 0.000 0.203 301 D C 0.554 176.983 176.300 0.215 0.000 0.969 301 D CA 0.797 54.879 54.000 0.136 0.000 0.842 301 D CB 0.374 41.221 40.800 0.079 0.000 0.957 301 D HN 0.392 nan 8.370 nan 0.000 0.484 302 S N -1.689 114.119 115.700 0.181 0.000 2.607 302 S HA 0.222 4.690 4.470 -0.003 0.000 0.273 302 S C 0.195 174.908 174.600 0.188 0.000 1.148 302 S CA -0.911 57.446 58.200 0.263 0.000 0.833 302 S CB 1.144 64.469 63.200 0.208 0.000 1.130 302 S HN 0.102 nan 8.310 nan 0.000 0.470 303 Y N 1.323 121.749 120.300 0.210 0.000 2.384 303 Y HA -0.016 4.533 4.550 -0.003 0.000 0.289 303 Y C 1.816 177.757 175.900 0.067 0.000 1.152 303 Y CA 2.010 60.205 58.100 0.158 0.000 1.258 303 Y CB -0.045 38.559 38.460 0.240 0.000 0.979 303 Y HN 0.721 nan 8.280 nan 0.000 0.549 304 E N -0.329 119.893 120.200 0.036 0.000 2.216 304 E HA -0.091 4.257 4.350 -0.003 0.000 0.192 304 E C 2.273 178.853 176.600 -0.033 0.000 0.988 304 E CA 1.014 57.392 56.400 -0.036 0.000 0.834 304 E CB -0.179 29.572 29.700 0.086 0.000 0.772 304 E HN 0.499 nan 8.360 nan 0.000 0.479 305 S N 0.711 116.416 115.700 0.009 0.000 2.368 305 S HA -0.086 4.382 4.470 -0.003 0.000 0.224 305 S C 2.285 176.925 174.600 0.067 0.000 1.029 305 S CA 0.988 59.247 58.200 0.099 0.000 0.988 305 S CB -0.199 63.116 63.200 0.193 0.000 0.838 305 S HN 0.069 nan 8.310 nan 0.000 0.462 306 V N 2.259 122.028 119.914 -0.242 0.000 2.427 306 V HA -0.136 3.982 4.120 -0.003 0.000 0.248 306 V C 2.443 178.439 176.094 -0.164 0.000 1.051 306 V CA 1.336 63.345 62.300 -0.485 0.000 1.048 306 V CB -0.573 30.771 31.823 -0.798 0.000 0.666 306 V HN 0.359 nan 8.190 nan 0.000 0.456 307 K N 0.499 120.787 120.400 -0.187 0.000 1.991 307 K HA -0.245 4.073 4.320 -0.003 0.000 0.212 307 K C 2.259 178.917 176.600 0.097 0.000 1.049 307 K CA 1.744 58.020 56.287 -0.018 0.000 0.932 307 K CB -0.344 32.106 32.500 -0.084 0.000 0.717 307 K HN 0.263 nan 8.250 nan 0.000 0.441 308 K N 0.216 120.667 120.400 0.085 0.000 2.034 308 K HA -0.217 4.101 4.320 -0.003 0.000 0.214 308 K C 1.824 178.527 176.600 0.171 0.000 1.051 308 K CA 1.904 58.267 56.287 0.127 0.000 0.931 308 K CB -0.547 32.030 32.500 0.128 0.000 0.715 308 K HN 0.275 nan 8.250 nan 0.000 0.446 309 W N -0.086 121.237 121.300 0.038 0.000 2.388 309 W HA -0.128 4.530 4.660 -0.003 0.000 0.294 309 W C 1.411 177.926 176.519 -0.008 0.000 1.212 309 W CA 0.617 57.994 57.345 0.053 0.000 1.271 309 W CB -0.047 29.520 29.460 0.179 0.000 1.126 309 W HN 0.059 nan 8.180 nan 0.000 0.535 310 L N 0.925 122.278 121.223 0.216 0.000 2.012 310 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 310 L C 2.007 178.872 176.870 -0.008 0.000 1.073 310 L CA 2.116 56.963 54.840 0.011 0.000 0.748 310 L CB -1.632 40.435 42.059 0.014 0.000 0.891 310 L HN 0.048 nan 8.230 nan 0.000 0.431 311 D N -0.441 120.037 120.400 0.130 0.000 2.084 311 D HA -0.192 4.446 4.640 -0.003 0.000 0.194 311 D C 1.970 178.310 176.300 0.067 0.000 0.990 311 D CA 1.045 55.158 54.000 0.187 0.000 0.826 311 D CB -0.091 40.823 40.800 0.190 0.000 0.971 311 D HN 0.412 nan 8.370 nan 0.000 0.453 312 E N -0.042 120.140 120.200 -0.030 0.000 2.114 312 E HA -0.219 4.129 4.350 -0.003 0.000 0.199 312 E C 1.889 178.400 176.600 -0.148 0.000 1.008 312 E CA 1.152 57.495 56.400 -0.094 0.000 0.810 312 E CB -0.150 29.464 29.700 -0.145 0.000 0.739 312 E HN 0.338 nan 8.360 nan 0.000 0.456 313 W N 0.296 121.284 121.300 -0.521 0.000 2.418 313 W HA -0.129 4.529 4.660 -0.003 0.000 0.319 313 W C 1.906 178.215 176.519 -0.351 0.000 1.183 313 W CA 1.143 58.115 57.345 -0.621 0.000 1.327 313 W CB -0.679 28.129 29.460 -1.086 0.000 1.163 313 W HN -0.036 nan 8.180 nan 0.000 0.479 314 F N 0.855 120.789 119.950 -0.027 0.000 2.087 314 F HA -0.273 4.252 4.527 -0.003 0.000 0.299 314 F C 2.501 178.271 175.800 -0.051 0.000 1.100 314 F CA 2.304 60.280 58.000 -0.040 0.000 1.226 314 F CB -1.608 37.419 39.000 0.045 0.000 0.983 314 F HN -0.005 nan 8.300 nan 0.000 0.479 315 A N -0.662 122.250 122.820 0.154 0.000 2.066 315 A HA 0.139 4.457 4.320 -0.003 0.000 0.218 315 A C 2.282 179.858 177.584 -0.013 0.000 1.157 315 A CA 1.238 53.323 52.037 0.081 0.000 0.670 315 A CB -1.085 17.960 19.000 0.074 0.000 0.804 315 A HN 0.286 nan 8.150 nan 0.000 0.453 316 A N -0.725 122.021 122.820 -0.123 0.000 2.119 316 A HA 0.083 4.401 4.320 -0.003 0.000 0.216 316 A C 1.017 178.449 177.584 -0.254 0.000 1.152 316 A CA 0.412 52.335 52.037 -0.190 0.000 0.708 316 A CB -0.034 18.819 19.000 -0.245 0.000 0.805 316 A HN 0.256 nan 8.150 nan 0.000 0.460 317 K N 1.537 121.748 120.400 -0.314 0.000 2.234 317 K HA 0.206 4.524 4.320 -0.003 0.000 0.282 317 K C -1.163 175.405 176.600 -0.053 0.000 1.039 317 K CA -0.349 55.718 56.287 -0.366 0.000 0.928 317 K CB 1.049 33.109 32.500 -0.732 0.000 1.039 317 K HN 0.316 nan 8.250 nan 0.000 0.470 318 D N 1.325 121.706 120.400 -0.032 0.000 2.341 318 D HA -0.004 4.635 4.640 -0.003 0.000 0.245 318 D C 0.455 176.886 176.300 0.219 0.000 1.106 318 D CA -0.020 54.029 54.000 0.083 0.000 0.905 318 D CB 0.849 41.672 40.800 0.039 0.000 1.202 318 D HN 0.322 nan 8.370 nan 0.000 0.426 319 D N 1.763 122.320 120.400 0.262 0.000 2.263 319 D HA -0.275 4.363 4.640 -0.003 0.000 0.193 319 D C 1.478 177.969 176.300 0.318 0.000 1.013 319 D CA 1.302 55.502 54.000 0.333 0.000 0.892 319 D CB -0.067 40.847 40.800 0.190 0.000 0.909 319 D HN 0.587 nan 8.370 nan 0.000 0.449 320 E N -0.157 120.158 120.200 0.193 0.000 2.065 320 E HA -0.228 4.120 4.350 -0.003 0.000 0.201 320 E C 1.846 178.610 176.600 0.273 0.000 1.016 320 E CA 1.057 57.565 56.400 0.179 0.000 0.818 320 E CB -0.681 29.073 29.700 0.091 0.000 0.749 320 E HN 0.375 nan 8.360 nan 0.000 0.453 321 F N -0.245 119.741 119.950 0.060 0.000 2.120 321 F HA -0.260 4.264 4.527 -0.005 0.000 0.300 321 F C 1.763 177.609 175.800 0.077 0.000 1.095 321 F CA 1.915 59.898 58.000 -0.027 0.000 1.249 321 F CB -0.622 38.184 39.000 -0.324 0.000 0.995 321 F HN 0.142 nan 8.300 nan 0.000 0.480 322 Y N -1.710 118.682 120.300 0.154 0.000 2.130 322 Y HA -0.214 4.335 4.550 -0.002 0.000 0.287 322 Y C 2.379 178.387 175.900 0.179 0.000 1.124 322 Y CA 1.709 59.899 58.100 0.150 0.000 1.118 322 Y CB -1.486 37.176 38.460 0.337 0.000 0.994 322 Y HN 0.230 nan 8.280 nan 0.000 0.497 323 W N 1.621 123.057 121.300 0.225 0.000 2.290 323 W HA -0.329 4.329 4.660 -0.003 0.000 0.318 323 W C 2.447 178.989 176.519 0.039 0.000 1.248 323 W CA 2.426 59.849 57.345 0.129 0.000 1.263 323 W CB -0.369 29.114 29.460 0.039 0.000 1.147 323 W HN -0.072 nan 8.180 nan 0.000 0.494 324 R N -0.387 120.241 120.500 0.213 0.000 2.094 324 R HA -0.164 4.175 4.340 -0.003 0.000 0.239 324 R C 2.581 178.641 176.300 -0.400 0.000 1.137 324 R CA 1.863 57.928 56.100 -0.058 0.000 0.943 324 R CB -1.367 28.983 30.300 0.083 0.000 0.850 324 R HN 0.427 nan 8.270 nan 0.000 0.433 325 G N 0.928 109.284 108.800 -0.740 0.000 2.476 325 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.218 325 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.218 325 G C 1.417 176.025 174.900 -0.486 0.000 1.164 325 G CA 0.963 45.286 45.100 -1.294 0.000 0.768 325 G HN 0.231 nan 8.290 nan 0.000 0.560 326 I N -0.427 119.935 120.570 -0.347 0.000 2.353 326 I HA -0.077 4.091 4.170 -0.003 0.000 0.248 326 I C 2.204 177.951 176.117 -0.616 0.000 1.119 326 I CA 0.716 61.743 61.300 -0.455 0.000 1.417 326 I CB -0.291 37.422 38.000 -0.479 0.000 1.078 326 I HN 0.236 nan 8.210 nan 0.000 0.421 327 H N 1.007 119.632 119.070 -0.743 0.000 2.555 327 H HA 0.005 4.560 4.556 -0.002 0.000 0.269 327 H C 1.644 176.605 175.328 -0.612 0.000 0.988 327 H CA 0.535 56.085 56.048 -0.831 0.000 1.178 327 H CB 0.287 29.251 29.762 -1.331 0.000 1.373 327 H HN 0.323 nan 8.280 nan 0.000 0.588 328 K N 0.388 120.543 120.400 -0.409 0.000 2.365 328 K HA -0.037 4.281 4.320 -0.003 0.000 0.199 328 K C 1.981 178.270 176.600 -0.517 0.000 1.045 328 K CA -0.048 56.031 56.287 -0.346 0.000 0.962 328 K CB 0.291 32.684 32.500 -0.178 0.000 0.759 328 K HN 0.178 nan 8.250 nan 0.000 0.469 329 L N 0.954 121.769 121.223 -0.681 0.000 1.997 329 L HA -0.189 4.149 4.340 -0.003 0.000 0.216 329 L C -0.697 175.259 176.870 -1.523 0.000 1.074 329 L CA 2.332 56.499 54.840 -1.122 0.000 0.763 329 L CB -1.934 39.371 42.059 -1.257 0.000 0.890 329 L HN 0.069 nan 8.230 nan 0.000 0.434 330 P HA -0.184 nan 4.420 nan 0.000 0.215 330 P C 1.408 178.481 177.300 -0.378 0.000 1.157 330 P CA 1.388 64.059 63.100 -0.715 0.000 0.863 330 P CB -0.080 31.187 31.700 -0.722 0.000 0.787 331 E N -0.086 119.890 120.200 -0.373 0.000 2.265 331 E HA -0.176 4.172 4.350 -0.003 0.000 0.196 331 E C 1.906 178.284 176.600 -0.369 0.000 0.996 331 E CA 0.755 56.991 56.400 -0.273 0.000 0.832 331 E CB -0.401 29.164 29.700 -0.224 0.000 0.756 331 E HN 0.149 nan 8.360 nan 0.000 0.491 332 R N 0.190 120.388 120.500 -0.504 0.000 2.055 332 R HA -0.065 4.273 4.340 -0.003 0.000 0.228 332 R C 2.144 178.269 176.300 -0.292 0.000 1.143 332 R CA 1.576 57.336 56.100 -0.566 0.000 0.945 332 R CB -0.451 29.525 30.300 -0.541 0.000 0.841 332 R HN 0.364 nan 8.270 nan 0.000 0.429 333 W N 1.598 122.817 121.300 -0.135 0.000 2.318 333 W HA -0.172 4.487 4.660 -0.001 0.000 0.313 333 W C 2.063 178.549 176.519 -0.056 0.000 1.221 333 W CA 0.751 58.070 57.345 -0.044 0.000 1.266 333 W CB -1.102 28.341 29.460 -0.029 0.000 1.150 333 W HN 0.223 nan 8.180 nan 0.000 0.496 334 E N 0.522 120.807 120.200 0.142 0.000 2.086 334 E HA -0.242 4.106 4.350 -0.003 0.000 0.200 334 E C 2.011 178.609 176.600 -0.003 0.000 1.012 334 E CA 2.315 58.748 56.400 0.056 0.000 0.812 334 E CB -0.194 29.505 29.700 -0.002 0.000 0.743 334 E HN 0.112 nan 8.360 nan 0.000 0.453 335 K N -0.497 119.822 120.400 -0.136 0.000 1.973 335 K HA -0.145 4.173 4.320 -0.003 0.000 0.210 335 K C 2.397 179.026 176.600 0.047 0.000 1.045 335 K CA 1.314 57.486 56.287 -0.192 0.000 0.937 335 K CB -0.805 31.306 32.500 -0.648 0.000 0.721 335 K HN 0.361 nan 8.250 nan 0.000 0.438 336 c N 0.746 119.472 118.600 0.209 0.000 2.393 336 c HA -0.188 4.380 4.570 -0.003 0.000 0.275 336 c C 2.439 176.652 174.090 0.205 0.000 1.170 336 c CA 1.188 57.771 56.329 0.422 0.000 1.827 336 c CB -0.913 41.877 42.510 0.467 0.000 2.131 336 c HN 0.354 nan 8.230 nan 0.000 0.474 337 V N 0.894 120.895 119.914 0.144 0.000 2.283 337 V HA 0.085 4.203 4.120 -0.003 0.000 0.243 337 V C 2.585 178.722 176.094 0.072 0.000 1.039 337 V CA 2.189 64.544 62.300 0.092 0.000 1.016 337 V CB -0.680 31.191 31.823 0.080 0.000 0.650 337 V HN 0.707 nan 8.190 nan 0.000 0.449 338 A N -1.467 121.393 122.820 0.067 0.000 2.411 338 A HA 0.225 4.543 4.320 -0.003 0.000 0.251 338 A C 1.852 179.475 177.584 0.065 0.000 1.317 338 A CA 0.805 52.874 52.037 0.053 0.000 0.904 338 A CB -0.091 18.932 19.000 0.038 0.000 0.993 338 A HN 0.480 nan 8.150 nan 0.000 0.504 339 S N -0.806 114.950 115.700 0.092 0.000 2.520 339 S HA 0.170 4.638 4.470 -0.003 0.000 0.219 339 S C 0.128 174.768 174.600 0.068 0.000 1.028 339 S CA 0.309 58.570 58.200 0.102 0.000 0.921 339 S CB 0.179 63.487 63.200 0.181 0.000 0.844 339 S HN 0.604 nan 8.310 nan 0.000 0.495 340 D N -0.138 120.297 120.400 0.058 0.000 3.099 340 D HA -0.115 4.523 4.640 -0.003 0.000 0.213 340 D C 0.832 177.139 176.300 0.012 0.000 1.121 340 D CA 1.203 55.222 54.000 0.032 0.000 0.951 340 D CB -1.357 39.456 40.800 0.022 0.000 1.102 340 D HN 0.590 nan 8.370 nan 0.000 0.423 341 G N -1.063 107.748 108.800 0.019 0.000 2.218 341 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.216 341 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.216 341 G C 0.148 174.963 174.900 -0.143 0.000 0.994 341 G CA 0.022 45.097 45.100 -0.042 0.000 0.637 341 G HN 0.355 nan 8.290 nan 0.000 0.505 342 K N 0.678 121.030 120.400 -0.079 0.000 2.448 342 K HA 0.228 4.546 4.320 -0.003 0.000 0.278 342 K C -0.036 176.472 176.600 -0.154 0.000 1.009 342 K CA -0.357 55.875 56.287 -0.093 0.000 0.995 342 K CB 0.572 33.083 32.500 0.019 0.000 0.917 342 K HN 0.300 nan 8.250 nan 0.000 0.481 343 Y N 2.613 122.824 120.300 -0.147 0.000 2.916 343 Y HA -0.171 4.377 4.550 -0.004 0.000 0.344 343 Y C 0.715 176.461 175.900 -0.256 0.000 1.282 343 Y CA 0.038 57.936 58.100 -0.337 0.000 1.604 343 Y CB -0.609 37.738 38.460 -0.188 0.000 1.207 343 Y HN 0.331 nan 8.280 nan 0.000 0.561 344 F N 0.002 120.038 119.950 0.144 0.000 2.378 344 F HA 0.514 5.039 4.527 -0.003 0.000 0.319 344 F C 0.481 176.336 175.800 0.091 0.000 1.155 344 F CA -1.729 56.324 58.000 0.088 0.000 1.157 344 F CB 0.378 39.405 39.000 0.044 0.000 1.252 344 F HN 0.329 nan 8.300 nan 0.000 0.550 345 E N 0.000 120.390 120.200 0.316 0.000 2.725 345 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 345 E CA 0.000 56.524 56.400 0.207 0.000 0.976 345 E CB 0.000 29.774 29.700 0.123 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440