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 3hos_1_A 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 PEYXXXXXRV 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 0.000 175.818 176.094 -0.460 0.000 1.182 5 V CA 0.000 62.156 62.300 -0.241 0.000 1.235 5 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 6 P HA 0.691 nan 4.420 nan 0.000 0.307 6 P C -1.335 175.780 177.300 -0.308 0.000 1.307 6 P CA -0.303 62.408 63.100 -0.649 0.000 0.814 6 P CB 2.001 33.072 31.700 -1.049 0.000 1.311 7 N N -1.075 117.506 118.700 -0.199 0.000 3.643 7 N HA 0.210 4.950 4.740 0.001 0.000 0.336 7 N C 0.543 176.032 175.510 -0.034 0.000 1.559 7 N CA -0.386 52.609 53.050 -0.092 0.000 0.644 7 N CB 0.086 38.531 38.487 -0.069 0.000 2.909 7 N HN 0.052 nan 8.380 nan 0.000 0.592 8 K N -0.110 120.291 120.400 0.002 0.000 2.262 8 K HA 0.162 4.483 4.320 0.001 0.000 0.200 8 K C 1.507 178.131 176.600 0.040 0.000 1.058 8 K CA 0.435 56.752 56.287 0.051 0.000 0.974 8 K CB 0.043 32.587 32.500 0.073 0.000 0.910 8 K HN 0.663 nan 8.250 nan 0.000 0.484 9 E N 1.776 121.985 120.200 0.014 0.000 1.999 9 E HA -0.195 4.156 4.350 0.001 0.000 0.194 9 E C 1.891 178.475 176.600 -0.028 0.000 0.995 9 E CA 1.266 57.666 56.400 -0.001 0.000 0.825 9 E CB 0.105 29.804 29.700 -0.002 0.000 0.777 9 E HN 0.182 nan 8.360 nan 0.000 0.459 10 Q N -0.022 119.756 119.800 -0.036 0.000 2.082 10 Q HA -0.226 4.115 4.340 0.001 0.000 0.211 10 Q C 2.324 178.309 176.000 -0.024 0.000 1.002 10 Q CA 2.424 58.201 55.803 -0.042 0.000 0.868 10 Q CB -0.508 28.185 28.738 -0.075 0.000 0.931 10 Q HN 0.316 nan 8.270 nan 0.000 0.414 11 T N 0.463 115.007 114.554 -0.018 0.000 2.544 11 T HA -0.286 4.065 4.350 0.001 0.000 0.264 11 T C 1.655 176.342 174.700 -0.021 0.000 1.096 11 T CA 1.756 63.877 62.100 0.035 0.000 1.181 11 T CB -0.364 68.541 68.868 0.063 0.000 0.864 11 T HN 0.330 nan 8.240 nan 0.000 0.415 12 R N 0.175 120.601 120.500 -0.123 0.000 2.165 12 R HA -0.200 4.140 4.340 0.001 0.000 0.254 12 R C 2.328 178.499 176.300 -0.214 0.000 1.153 12 R CA 2.204 58.075 56.100 -0.381 0.000 0.971 12 R CB -0.773 29.232 30.300 -0.492 0.000 0.878 12 R HN 0.411 nan 8.270 nan 0.000 0.449 13 T N 0.366 114.863 114.554 -0.095 0.000 2.720 13 T HA -0.115 4.236 4.350 0.001 0.000 0.268 13 T C 1.893 176.602 174.700 0.015 0.000 1.037 13 T CA 1.456 63.536 62.100 -0.033 0.000 1.144 13 T CB -0.234 68.621 68.868 -0.021 0.000 0.864 13 T HN 0.072 nan 8.240 nan 0.000 0.444 14 V N 1.431 121.373 119.914 0.047 0.000 2.252 14 V HA -0.152 3.969 4.120 0.001 0.000 0.249 14 V C 2.203 178.398 176.094 0.169 0.000 1.056 14 V CA 1.492 63.871 62.300 0.132 0.000 1.022 14 V CB -0.674 31.258 31.823 0.182 0.000 0.641 14 V HN 0.364 nan 8.190 nan 0.000 0.445 15 L N -0.211 121.076 121.223 0.106 0.000 2.700 15 L HA -0.045 4.296 4.340 0.001 0.000 0.240 15 L C 1.742 178.529 176.870 -0.138 0.000 1.162 15 L CA 1.141 56.059 54.840 0.130 0.000 0.874 15 L CB -0.572 41.629 42.059 0.238 0.000 1.001 15 L HN 0.265 nan 8.230 nan 0.000 0.447 16 I N -2.686 117.825 120.570 -0.098 0.000 2.810 16 I HA -0.094 4.077 4.170 0.001 0.000 0.262 16 I C 2.157 178.365 176.117 0.151 0.000 1.131 16 I CA 0.697 61.900 61.300 -0.161 0.000 1.453 16 I CB -0.966 37.026 38.000 -0.013 0.000 1.161 16 I HN 0.151 nan 8.210 nan 0.000 0.444 17 F N 2.359 122.329 119.950 0.033 0.000 2.000 17 F HA -0.298 4.230 4.527 0.001 0.000 0.296 17 F C 2.851 178.696 175.800 0.075 0.000 1.159 17 F CA 1.655 59.695 58.000 0.065 0.000 1.183 17 F CB -0.801 38.222 39.000 0.038 0.000 0.959 17 F HN 0.098 nan 8.300 nan 0.000 0.490 18 C N 0.315 119.699 119.300 0.139 0.000 2.363 18 C HA -0.286 4.174 4.460 0.001 0.000 0.274 18 C C 2.574 177.557 174.990 -0.012 0.000 1.183 18 C CA 1.221 60.268 59.018 0.048 0.000 1.771 18 C CB -1.843 26.024 27.740 0.212 0.000 2.059 18 C HN 0.637 nan 8.230 nan 0.000 0.455 19 F N 1.066 120.857 119.950 -0.265 0.000 2.015 19 F HA -0.243 4.285 4.527 0.002 0.000 0.297 19 F C 2.712 178.271 175.800 -0.401 0.000 1.141 19 F CA 2.376 60.045 58.000 -0.552 0.000 1.192 19 F CB -1.075 37.356 39.000 -0.949 0.000 0.957 19 F HN 0.373 nan 8.300 nan 0.000 0.491 20 H N 0.370 119.337 119.070 -0.172 0.000 2.466 20 H HA -0.107 4.450 4.556 0.001 0.000 0.297 20 H C 1.662 176.828 175.328 -0.271 0.000 1.113 20 H CA 1.552 57.468 56.048 -0.221 0.000 1.273 20 H CB -0.616 29.074 29.762 -0.120 0.000 1.371 20 H HN 0.279 nan 8.280 nan 0.000 0.528 21 L N 0.981 122.093 121.223 -0.185 0.000 2.888 21 L HA 0.040 4.380 4.340 0.001 0.000 0.237 21 L C 0.730 177.492 176.870 -0.180 0.000 1.288 21 L CA 0.009 54.722 54.840 -0.210 0.000 1.110 21 L CB -0.220 41.662 42.059 -0.295 0.000 1.441 21 L HN 0.052 nan 8.230 nan 0.000 0.474 22 K N -0.407 119.849 120.400 -0.239 0.000 2.872 22 K HA -0.204 4.117 4.320 0.001 0.000 0.243 22 K C 0.207 176.741 176.600 -0.110 0.000 0.919 22 K CA 0.854 57.008 56.287 -0.221 0.000 0.682 22 K CB -0.779 31.624 32.500 -0.162 0.000 1.258 22 K HN 0.286 nan 8.250 nan 0.000 0.485 23 K N 0.861 121.222 120.400 -0.065 0.000 2.098 23 K HA 0.160 4.480 4.320 0.001 0.000 0.257 23 K C 0.690 177.405 176.600 0.191 0.000 0.999 23 K CA -0.128 56.184 56.287 0.043 0.000 0.924 23 K CB 1.372 33.900 32.500 0.047 0.000 1.028 23 K HN 0.167 nan 8.250 nan 0.000 0.466 24 T N -1.022 113.642 114.554 0.185 0.000 2.902 24 T HA 0.410 4.761 4.350 0.001 0.000 0.280 24 T C 1.381 176.171 174.700 0.151 0.000 0.992 24 T CA 0.057 62.301 62.100 0.241 0.000 1.015 24 T CB 1.195 70.124 68.868 0.101 0.000 1.044 24 T HN 0.472 nan 8.240 nan 0.000 0.520 25 A N 3.056 125.721 122.820 -0.259 0.000 1.862 25 A HA 0.067 4.387 4.320 0.001 0.000 0.214 25 A C 2.651 180.116 177.584 -0.199 0.000 1.228 25 A CA 2.484 54.069 52.037 -0.753 0.000 0.665 25 A CB -1.732 16.743 19.000 -0.875 0.000 0.845 25 A HN 1.560 nan 8.150 nan 0.000 0.459 26 A N -1.440 121.296 122.820 -0.140 0.000 2.194 26 A HA -0.150 4.171 4.320 0.001 0.000 0.220 26 A C 1.847 179.458 177.584 0.045 0.000 1.162 26 A CA 2.351 54.364 52.037 -0.040 0.000 0.674 26 A CB -0.511 18.459 19.000 -0.049 0.000 0.789 26 A HN 0.648 nan 8.150 nan 0.000 0.470 27 E N -0.342 119.884 120.200 0.042 0.000 2.030 27 E HA -0.015 4.336 4.350 0.001 0.000 0.189 27 E C 2.373 179.026 176.600 0.088 0.000 0.974 27 E CA 1.155 57.594 56.400 0.065 0.000 0.807 27 E CB -0.163 29.575 29.700 0.062 0.000 0.771 27 E HN 0.502 nan 8.360 nan 0.000 0.451 28 S N 0.042 115.815 115.700 0.122 0.000 2.372 28 S HA -0.297 4.174 4.470 0.001 0.000 0.227 28 S C 1.802 176.472 174.600 0.117 0.000 1.044 28 S CA 1.828 60.117 58.200 0.148 0.000 1.050 28 S CB -0.674 62.678 63.200 0.254 0.000 0.901 28 S HN 0.410 nan 8.310 nan 0.000 0.447 29 H N 1.996 121.088 119.070 0.036 0.000 2.265 29 H HA -0.088 4.469 4.556 0.001 0.000 0.295 29 H C 2.279 177.619 175.328 0.021 0.000 1.084 29 H CA 2.148 58.215 56.048 0.033 0.000 1.261 29 H CB -0.165 29.602 29.762 0.008 0.000 1.360 29 H HN 0.253 nan 8.280 nan 0.000 0.487 30 R N -0.420 120.120 120.500 0.067 0.000 2.136 30 R HA -0.255 4.086 4.340 0.001 0.000 0.242 30 R C 2.585 178.836 176.300 -0.080 0.000 1.131 30 R CA 2.393 58.493 56.100 -0.000 0.000 0.937 30 R CB -0.556 29.766 30.300 0.036 0.000 0.863 30 R HN 0.425 nan 8.270 nan 0.000 0.435 31 M N 0.353 119.921 119.600 -0.053 0.000 2.082 31 M HA -0.217 4.264 4.480 0.001 0.000 0.258 31 M C 2.341 178.540 176.300 -0.169 0.000 1.071 31 M CA 1.542 56.792 55.300 -0.083 0.000 1.103 31 M CB -0.696 31.879 32.600 -0.041 0.000 1.307 31 M HN 0.078 nan 8.290 nan 0.000 0.409 32 L N 0.239 121.362 121.223 -0.167 0.000 2.085 32 L HA -0.210 4.131 4.340 0.001 0.000 0.218 32 L C 2.422 179.149 176.870 -0.238 0.000 1.080 32 L CA 1.667 56.376 54.840 -0.217 0.000 0.776 32 L CB -0.748 41.249 42.059 -0.104 0.000 0.891 32 L HN 0.238 nan 8.230 nan 0.000 0.437 33 V N 0.004 119.773 119.914 -0.243 0.000 2.323 33 V HA -0.236 3.885 4.120 0.001 0.000 0.244 33 V C 2.519 178.543 176.094 -0.116 0.000 1.041 33 V CA 1.828 64.031 62.300 -0.161 0.000 1.025 33 V CB -0.403 31.326 31.823 -0.157 0.000 0.656 33 V HN 0.817 nan 8.190 nan 0.000 0.451 34 E N 0.494 120.620 120.200 -0.123 0.000 2.204 34 E HA -0.117 4.233 4.350 0.001 0.000 0.194 34 E C 1.995 178.510 176.600 -0.143 0.000 0.989 34 E CA 1.269 57.612 56.400 -0.096 0.000 0.824 34 E CB -0.454 29.201 29.700 -0.074 0.000 0.756 34 E HN 0.609 nan 8.360 nan 0.000 0.477 35 A N 1.370 124.030 122.820 -0.267 0.000 1.821 35 A HA -0.085 4.236 4.320 0.001 0.000 0.215 35 A C 1.685 179.035 177.584 -0.389 0.000 1.216 35 A CA 1.614 53.365 52.037 -0.477 0.000 0.615 35 A CB -0.802 17.648 19.000 -0.917 0.000 0.862 35 A HN 0.282 nan 8.150 nan 0.000 0.450 36 F N -1.113 118.828 119.950 -0.016 0.000 2.213 36 F HA 0.493 5.021 4.527 0.002 0.000 0.272 36 F C 1.574 177.366 175.800 -0.013 0.000 1.095 36 F CA 0.383 58.375 58.000 -0.013 0.000 1.128 36 F CB -1.076 37.918 39.000 -0.011 0.000 1.091 36 F HN 0.515 nan 8.300 nan 0.000 0.530 37 G N -1.097 107.828 108.800 0.208 0.000 2.619 37 G HA2 0.349 4.310 3.960 0.001 0.000 0.305 37 G HA3 0.349 4.310 3.960 0.001 0.000 0.305 37 G C -0.666 174.276 174.900 0.071 0.000 1.330 37 G CA -0.417 44.743 45.100 0.101 0.000 0.789 37 G HN 0.029 nan 8.290 nan 0.000 0.487 38 E N -0.903 119.326 120.200 0.049 0.000 2.427 38 E HA 0.071 4.422 4.350 0.001 0.000 0.196 38 E C 1.000 177.635 176.600 0.059 0.000 1.028 38 E CA 0.537 56.962 56.400 0.043 0.000 0.864 38 E CB 0.152 29.875 29.700 0.039 0.000 0.813 38 E HN 0.340 nan 8.360 nan 0.000 0.514 39 Q N 0.154 119.993 119.800 0.064 0.000 3.170 39 Q HA 0.245 4.586 4.340 0.001 0.000 0.346 39 Q C -1.124 174.923 176.000 0.077 0.000 1.333 39 Q CA -0.059 55.780 55.803 0.060 0.000 0.958 39 Q CB 0.870 29.634 28.738 0.043 0.000 1.600 39 Q HN -0.009 nan 8.270 nan 0.000 0.482 40 V N 0.241 120.212 119.914 0.096 0.000 3.007 40 V HA 0.566 4.687 4.120 0.001 0.000 0.311 40 V C -2.278 173.904 176.094 0.147 0.000 1.120 40 V CA -2.627 59.748 62.300 0.124 0.000 0.980 40 V CB 2.253 34.163 31.823 0.145 0.000 1.033 40 V HN 0.316 nan 8.190 nan 0.000 0.429 41 P HA 0.075 nan 4.420 nan 0.000 0.271 41 P C -0.603 176.850 177.300 0.254 0.000 1.212 41 P CA 0.258 63.476 63.100 0.196 0.000 0.788 41 P CB 0.074 31.916 31.700 0.237 0.000 0.865 42 T N 0.560 115.217 114.554 0.170 0.000 2.814 42 T HA 0.037 4.388 4.350 0.001 0.000 0.297 42 T C 1.533 176.249 174.700 0.026 0.000 0.956 42 T CA -0.325 61.836 62.100 0.102 0.000 1.123 42 T CB 0.902 69.788 68.868 0.030 0.000 0.902 42 T HN 0.376 nan 8.240 nan 0.000 0.528 43 V N 3.463 123.215 119.914 -0.270 0.000 2.280 43 V HA -0.337 3.784 4.120 0.001 0.000 0.258 43 V C 2.523 178.508 176.094 -0.181 0.000 1.081 43 V CA 2.713 64.709 62.300 -0.506 0.000 1.070 43 V CB -0.597 30.737 31.823 -0.814 0.000 0.666 43 V HN 0.858 nan 8.190 nan 0.000 0.450 44 K N 0.269 120.585 120.400 -0.139 0.000 2.013 44 K HA -0.240 4.081 4.320 0.001 0.000 0.225 44 K C 2.188 178.757 176.600 -0.051 0.000 1.056 44 K CA 2.979 59.214 56.287 -0.086 0.000 0.971 44 K CB -1.566 30.894 32.500 -0.067 0.000 0.731 44 K HN 0.624 nan 8.250 nan 0.000 0.450 45 T N 0.588 115.134 114.554 -0.014 0.000 2.594 45 T HA -0.294 4.056 4.350 0.001 0.000 0.266 45 T C 1.999 176.776 174.700 0.128 0.000 1.070 45 T CA 2.163 64.272 62.100 0.015 0.000 1.166 45 T CB -0.848 68.085 68.868 0.108 0.000 0.862 45 T HN 0.487 nan 8.240 nan 0.000 0.436 46 C N 1.520 120.964 119.300 0.242 0.000 2.349 46 C HA -0.180 4.280 4.460 0.001 0.000 0.274 46 C C 2.525 177.623 174.990 0.181 0.000 1.178 46 C CA 1.191 60.400 59.018 0.317 0.000 1.769 46 C CB -1.583 26.237 27.740 0.132 0.000 2.047 46 C HN 0.683 nan 8.230 nan 0.000 0.448 47 E N 1.122 121.293 120.200 -0.049 0.000 2.068 47 E HA -0.279 4.072 4.350 0.001 0.000 0.207 47 E C 2.278 178.936 176.600 0.097 0.000 1.032 47 E CA 1.757 58.119 56.400 -0.064 0.000 0.839 47 E CB -0.415 29.237 29.700 -0.081 0.000 0.758 47 E HN 0.662 nan 8.360 nan 0.000 0.457 48 R N 0.293 120.800 120.500 0.011 0.000 2.094 48 R HA -0.189 4.152 4.340 0.001 0.000 0.239 48 R C 2.233 178.503 176.300 -0.051 0.000 1.137 48 R CA 1.930 57.978 56.100 -0.087 0.000 0.943 48 R CB -0.817 29.330 30.300 -0.255 0.000 0.850 48 R HN 0.335 nan 8.270 nan 0.000 0.433 49 W N 0.520 121.846 121.300 0.044 0.000 2.318 49 W HA -0.229 4.432 4.660 0.001 0.000 0.313 49 W C 2.167 178.629 176.519 -0.096 0.000 1.221 49 W CA 0.421 57.748 57.345 -0.030 0.000 1.266 49 W CB -0.410 29.207 29.460 0.262 0.000 1.150 49 W HN -0.025 nan 8.180 nan 0.000 0.496 50 F N 0.514 120.676 119.950 0.353 0.000 2.025 50 F HA -0.349 4.178 4.527 0.001 0.000 0.297 50 F C 2.480 178.366 175.800 0.142 0.000 1.132 50 F CA 1.965 60.222 58.000 0.429 0.000 1.191 50 F CB -1.509 37.723 39.000 0.386 0.000 0.963 50 F HN -0.142 nan 8.300 nan 0.000 0.481 51 Q N -0.211 119.743 119.800 0.257 0.000 2.197 51 Q HA -0.255 4.086 4.340 0.001 0.000 0.211 51 Q C 2.260 178.237 176.000 -0.038 0.000 0.993 51 Q CA 1.817 57.679 55.803 0.100 0.000 0.883 51 Q CB -0.606 28.160 28.738 0.046 0.000 0.916 51 Q HN 0.333 nan 8.270 nan 0.000 0.418 52 R N -0.975 119.402 120.500 -0.205 0.000 2.152 52 R HA -0.103 4.237 4.340 0.001 0.000 0.232 52 R C 1.319 177.394 176.300 -0.375 0.000 1.117 52 R CA 0.972 56.882 56.100 -0.317 0.000 0.981 52 R CB -0.031 30.040 30.300 -0.382 0.000 0.870 52 R HN 0.235 nan 8.270 nan 0.000 0.451 53 F N 0.612 120.474 119.950 -0.147 0.000 2.270 53 F HA 0.035 4.563 4.527 0.002 0.000 0.295 53 F C 2.031 177.739 175.800 -0.154 0.000 1.087 53 F CA 0.527 58.282 58.000 -0.408 0.000 1.365 53 F CB -0.253 37.897 39.000 -1.417 0.000 1.056 53 F HN -0.200 nan 8.300 nan 0.000 0.506 54 K N 0.236 120.730 120.400 0.156 0.000 2.173 54 K HA -0.132 4.189 4.320 0.001 0.000 0.207 54 K C 1.820 178.504 176.600 0.140 0.000 1.046 54 K CA 1.513 57.928 56.287 0.213 0.000 0.929 54 K CB -1.009 31.598 32.500 0.178 0.000 0.720 54 K HN 0.215 nan 8.250 nan 0.000 0.453 55 S N -0.753 115.001 115.700 0.089 0.000 2.524 55 S HA 0.146 4.617 4.470 0.001 0.000 0.216 55 S C 1.189 175.853 174.600 0.106 0.000 0.987 55 S CA 0.552 58.798 58.200 0.076 0.000 0.909 55 S CB 0.505 63.727 63.200 0.037 0.000 0.781 55 S HN 0.558 nan 8.310 nan 0.000 0.521 56 G N 2.181 111.063 108.800 0.136 0.000 2.147 56 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 56 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 56 G C -0.443 174.630 174.900 0.289 0.000 1.005 56 G CA 0.066 45.290 45.100 0.207 0.000 0.713 56 G HN 0.469 nan 8.290 nan 0.000 0.515 57 D N 0.740 121.236 120.400 0.161 0.000 2.885 57 D HA 0.309 4.950 4.640 0.001 0.000 0.234 57 D C 1.305 177.670 176.300 0.108 0.000 1.129 57 D CA -0.307 53.751 54.000 0.097 0.000 0.991 57 D CB -0.970 39.816 40.800 -0.024 0.000 1.137 57 D HN 0.609 nan 8.370 nan 0.000 0.459 58 F N -0.478 119.541 119.950 0.115 0.000 2.390 58 F HA -0.026 4.502 4.527 0.002 0.000 0.339 58 F C 0.535 176.401 175.800 0.110 0.000 1.161 58 F CA -1.162 56.936 58.000 0.163 0.000 0.940 58 F CB -0.398 38.685 39.000 0.138 0.000 1.022 58 F HN -0.064 nan 8.300 nan 0.000 0.572 59 D N 4.579 124.973 120.400 -0.010 0.000 2.402 59 D HA 0.021 4.662 4.640 0.001 0.000 0.268 59 D C 0.937 177.170 176.300 -0.112 0.000 1.294 59 D CA -0.049 53.909 54.000 -0.069 0.000 0.945 59 D CB 0.995 41.884 40.800 0.149 0.000 1.112 59 D HN 0.408 nan 8.370 nan 0.000 0.517 60 V N 3.461 123.223 119.914 -0.253 0.000 2.407 60 V HA 0.029 4.150 4.120 0.001 0.000 0.245 60 V C 0.681 176.747 176.094 -0.047 0.000 1.041 60 V CA 1.149 63.369 62.300 -0.134 0.000 1.040 60 V CB -0.353 31.362 31.823 -0.180 0.000 0.671 60 V HN 0.634 nan 8.190 nan 0.000 0.455 61 D N -1.756 118.614 120.400 -0.049 0.000 2.599 61 D HA 0.275 4.916 4.640 0.001 0.000 0.252 61 D C -0.825 175.484 176.300 0.014 0.000 1.232 61 D CA -0.571 53.425 54.000 -0.007 0.000 0.819 61 D CB 2.194 42.983 40.800 -0.018 0.000 1.401 61 D HN -0.032 nan 8.370 nan 0.000 0.429 62 D N 0.192 120.616 120.400 0.041 0.000 2.111 62 D HA 0.136 4.777 4.640 0.001 0.000 0.247 62 D C -0.558 175.749 176.300 0.011 0.000 1.266 62 D CA 0.596 54.632 54.000 0.060 0.000 0.959 62 D CB 0.542 41.391 40.800 0.082 0.000 1.258 62 D HN 0.126 nan 8.370 nan 0.000 0.534 63 K N 0.091 120.496 120.400 0.008 0.000 2.513 63 K HA 0.162 4.483 4.320 0.001 0.000 0.251 63 K C -1.012 175.529 176.600 -0.098 0.000 0.939 63 K CA -0.649 55.615 56.287 -0.037 0.000 0.793 63 K CB 1.943 34.429 32.500 -0.024 0.000 1.241 63 K HN 0.349 nan 8.250 nan 0.000 0.431 64 E N 3.101 123.207 120.200 -0.158 0.000 2.900 64 E HA -0.167 4.184 4.350 0.001 0.000 0.259 64 E C -0.298 176.188 176.600 -0.190 0.000 0.918 64 E CA 0.850 57.095 56.400 -0.258 0.000 0.960 64 E CB 0.310 29.918 29.700 -0.153 0.000 0.908 64 E HN 0.545 nan 8.360 nan 0.000 0.511 65 H N 2.650 121.707 119.070 -0.023 0.000 3.766 65 H HA 0.497 5.054 4.556 0.001 0.000 0.238 65 H C 0.666 175.979 175.328 -0.024 0.000 1.565 65 H CA -0.259 55.773 56.048 -0.026 0.000 1.479 65 H CB -0.789 28.958 29.762 -0.026 0.000 0.719 65 H HN 0.470 nan 8.280 nan 0.000 0.717 66 G N 0.176 109.124 108.800 0.246 0.000 2.484 66 G HA2 0.387 4.348 3.960 0.001 0.000 0.235 66 G HA3 0.387 4.348 3.960 0.001 0.000 0.235 66 G C -0.756 174.193 174.900 0.083 0.000 1.282 66 G CA -0.112 45.056 45.100 0.113 0.000 0.857 66 G HN 0.878 nan 8.290 nan 0.000 0.571 67 K N 1.495 121.914 120.400 0.031 0.000 2.580 67 K HA 0.386 4.707 4.320 0.001 0.000 0.258 67 K C -3.125 173.471 176.600 -0.007 0.000 0.936 67 K CA -1.397 54.894 56.287 0.007 0.000 0.852 67 K CB 0.902 33.394 32.500 -0.013 0.000 1.329 67 K HN 0.324 nan 8.250 nan 0.000 0.430 68 P HA 0.169 nan 4.420 nan 0.000 0.268 68 P C -2.405 174.875 177.300 -0.033 0.000 1.208 68 P CA -0.603 62.485 63.100 -0.021 0.000 0.777 68 P CB -0.158 31.528 31.700 -0.024 0.000 0.875 69 P HA 0.225 nan 4.420 nan 0.000 0.282 69 P C -0.772 176.489 177.300 -0.065 0.000 1.249 69 P CA -0.557 62.518 63.100 -0.041 0.000 0.806 69 P CB 0.968 32.650 31.700 -0.029 0.000 0.984 70 K N 2.426 122.775 120.400 -0.086 0.000 2.472 70 K HA -0.006 4.314 4.320 0.001 0.000 0.280 70 K C 1.744 178.262 176.600 -0.136 0.000 1.028 70 K CA -0.139 56.059 56.287 -0.148 0.000 1.045 70 K CB 0.597 33.003 32.500 -0.157 0.000 0.902 70 K HN 0.311 nan 8.250 nan 0.000 0.478 71 R N 1.963 122.354 120.500 -0.182 0.000 2.070 71 R HA -0.138 4.203 4.340 0.001 0.000 0.233 71 R C 0.563 176.859 176.300 -0.007 0.000 1.137 71 R CA 1.603 57.657 56.100 -0.077 0.000 0.945 71 R CB -0.317 29.966 30.300 -0.028 0.000 0.845 71 R HN 0.636 nan 8.270 nan 0.000 0.430 72 Y N 0.219 120.517 120.300 -0.004 0.000 2.346 72 Y HA 0.516 5.066 4.550 -0.001 0.000 0.332 72 Y C -0.592 175.306 175.900 -0.004 0.000 0.985 72 Y CA -2.062 56.036 58.100 -0.004 0.000 1.112 72 Y CB 0.669 39.127 38.460 -0.004 0.000 1.170 72 Y HN -0.213 nan 8.280 nan 0.000 0.447 73 E N 1.968 122.232 120.200 0.106 0.000 2.485 73 E HA -0.064 4.287 4.350 0.001 0.000 0.266 73 E C 0.075 176.743 176.600 0.114 0.000 1.090 73 E CA 0.639 57.072 56.400 0.056 0.000 0.987 73 E CB 0.596 30.326 29.700 0.049 0.000 0.974 73 E HN 0.864 nan 8.360 nan 0.000 0.455 74 D N 0.925 121.361 120.400 0.058 0.000 2.083 74 D HA -0.077 4.563 4.640 0.001 0.000 0.199 74 D C 1.410 177.760 176.300 0.084 0.000 0.980 74 D CA 1.674 55.721 54.000 0.077 0.000 0.851 74 D CB -0.204 40.615 40.800 0.033 0.000 0.997 74 D HN 0.483 nan 8.370 nan 0.000 0.449 75 A N 0.228 123.078 122.820 0.050 0.000 2.292 75 A HA -0.146 4.175 4.320 0.001 0.000 0.209 75 A C 1.773 179.381 177.584 0.040 0.000 1.209 75 A CA 1.156 53.216 52.037 0.038 0.000 0.746 75 A CB -0.763 18.251 19.000 0.024 0.000 0.764 75 A HN 0.391 nan 8.150 nan 0.000 0.492 76 E N -0.173 120.065 120.200 0.064 0.000 2.021 76 E HA -0.127 4.224 4.350 0.001 0.000 0.189 76 E C 1.970 178.585 176.600 0.024 0.000 0.980 76 E CA 1.007 57.439 56.400 0.053 0.000 0.803 76 E CB -0.198 29.556 29.700 0.090 0.000 0.766 76 E HN 0.507 nan 8.360 nan 0.000 0.449 77 L N 1.226 122.468 121.223 0.031 0.000 2.131 77 L HA -0.142 4.199 4.340 0.001 0.000 0.210 77 L C 2.039 178.898 176.870 -0.018 0.000 1.092 77 L CA 1.796 56.609 54.840 -0.046 0.000 0.759 77 L CB -1.150 40.854 42.059 -0.091 0.000 0.903 77 L HN 0.271 nan 8.230 nan 0.000 0.435 78 Q N 0.368 120.176 119.800 0.014 0.000 2.224 78 Q HA -0.042 4.299 4.340 0.001 0.000 0.203 78 Q C 2.061 178.062 176.000 0.001 0.000 0.970 78 Q CA 1.509 57.318 55.803 0.009 0.000 0.865 78 Q CB 0.010 28.760 28.738 0.020 0.000 0.922 78 Q HN 0.705 nan 8.270 nan 0.000 0.445 79 A N -0.212 122.609 122.820 0.002 0.000 2.066 79 A HA -0.067 4.253 4.320 0.001 0.000 0.218 79 A C 1.825 179.402 177.584 -0.011 0.000 1.157 79 A CA 0.537 52.573 52.037 -0.002 0.000 0.670 79 A CB -0.141 18.861 19.000 0.002 0.000 0.804 79 A HN 0.310 nan 8.150 nan 0.000 0.453 80 L N -0.486 120.725 121.223 -0.020 0.000 2.418 80 L HA 0.072 4.413 4.340 0.001 0.000 0.218 80 L C 2.120 178.975 176.870 -0.025 0.000 1.125 80 L CA 0.828 55.652 54.840 -0.028 0.000 0.835 80 L CB -0.298 41.734 42.059 -0.046 0.000 0.953 80 L HN 0.342 nan 8.230 nan 0.000 0.454 81 L N -0.989 120.222 121.223 -0.021 0.000 2.179 81 L HA -0.116 4.225 4.340 0.001 0.000 0.208 81 L C 1.832 178.694 176.870 -0.013 0.000 1.096 81 L CA 0.853 55.682 54.840 -0.018 0.000 0.779 81 L CB -0.529 41.522 42.059 -0.014 0.000 0.922 81 L HN 0.320 nan 8.230 nan 0.000 0.443 82 D N 0.122 120.516 120.400 -0.010 0.000 2.178 82 D HA -0.141 4.500 4.640 0.001 0.000 0.202 82 D C 1.680 177.975 176.300 -0.008 0.000 0.974 82 D CA 0.950 54.946 54.000 -0.006 0.000 0.841 82 D CB 0.208 41.005 40.800 -0.003 0.000 0.953 82 D HN 0.489 nan 8.370 nan 0.000 0.478 83 E N 0.786 120.979 120.200 -0.011 0.000 1.983 83 E HA -0.084 4.267 4.350 0.001 0.000 0.202 83 E C 0.760 177.352 176.600 -0.012 0.000 0.944 83 E CA 0.384 56.777 56.400 -0.011 0.000 0.903 83 E CB 0.021 29.713 29.700 -0.014 0.000 0.843 83 E HN 0.017 nan 8.360 nan 0.000 0.542 84 D N 0.798 121.188 120.400 -0.016 0.000 2.441 84 D HA -0.017 4.624 4.640 0.001 0.000 0.221 84 D C 0.095 176.384 176.300 -0.020 0.000 1.156 84 D CA -0.003 53.987 54.000 -0.018 0.000 0.896 84 D CB 0.940 41.728 40.800 -0.020 0.000 1.028 84 D HN 0.070 nan 8.370 nan 0.000 0.509 85 D N 3.254 123.644 120.400 -0.017 0.000 2.191 85 D HA -0.212 4.429 4.640 0.001 0.000 0.190 85 D C 0.053 176.339 176.300 -0.023 0.000 1.007 85 D CA 1.490 55.479 54.000 -0.018 0.000 0.865 85 D CB 0.223 41.014 40.800 -0.016 0.000 0.929 85 D HN 0.430 nan 8.370 nan 0.000 0.447 86 A N 0.205 123.009 122.820 -0.027 0.000 2.431 86 A HA 0.446 4.767 4.320 0.001 0.000 0.318 86 A C -0.379 177.186 177.584 -0.032 0.000 1.330 86 A CA -0.691 51.327 52.037 -0.032 0.000 0.804 86 A CB 0.745 19.721 19.000 -0.038 0.000 1.135 86 A HN 0.157 nan 8.150 nan 0.000 0.483 87 Q N 0.378 120.159 119.800 -0.032 0.000 2.286 87 Q HA 0.631 4.972 4.340 0.001 0.000 0.250 87 Q C 0.215 176.196 176.000 -0.033 0.000 1.021 87 Q CA -0.788 54.995 55.803 -0.032 0.000 0.930 87 Q CB 1.298 30.015 28.738 -0.035 0.000 1.266 87 Q HN 0.725 nan 8.270 nan 0.000 0.491 88 T N -2.642 111.893 114.554 -0.032 0.000 2.934 88 T HA 0.170 4.521 4.350 0.001 0.000 0.283 88 T C 0.821 175.501 174.700 -0.033 0.000 1.005 88 T CA -0.527 61.555 62.100 -0.030 0.000 1.041 88 T CB 1.312 70.164 68.868 -0.027 0.000 1.042 88 T HN 0.519 nan 8.240 nan 0.000 0.505 89 Q N 0.441 120.223 119.800 -0.030 0.000 2.020 89 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 89 Q C 2.228 178.207 176.000 -0.036 0.000 0.982 89 Q CA 1.531 57.314 55.803 -0.033 0.000 0.838 89 Q CB -0.244 28.481 28.738 -0.022 0.000 0.899 89 Q HN 0.780 nan 8.270 nan 0.000 0.423 90 K N 0.426 120.810 120.400 -0.027 0.000 2.293 90 K HA -0.266 4.055 4.320 0.001 0.000 0.204 90 K C 1.859 178.440 176.600 -0.031 0.000 1.045 90 K CA 1.463 57.735 56.287 -0.025 0.000 0.933 90 K CB 0.122 32.611 32.500 -0.019 0.000 0.736 90 K HN 0.241 nan 8.250 nan 0.000 0.463 91 Q N -0.668 119.110 119.800 -0.036 0.000 2.287 91 Q HA 0.031 4.372 4.340 0.001 0.000 0.201 91 Q C 2.019 177.987 176.000 -0.053 0.000 0.946 91 Q CA 0.437 56.217 55.803 -0.039 0.000 0.868 91 Q CB 0.190 28.908 28.738 -0.034 0.000 0.967 91 Q HN 0.179 nan 8.270 nan 0.000 0.516 92 L N 0.552 121.736 121.223 -0.064 0.000 2.046 92 L HA -0.184 4.157 4.340 0.001 0.000 0.208 92 L C 2.422 179.219 176.870 -0.122 0.000 1.077 92 L CA 1.455 56.240 54.840 -0.092 0.000 0.747 92 L CB -0.759 41.240 42.059 -0.099 0.000 0.896 92 L HN 0.173 nan 8.230 nan 0.000 0.432 93 A N -0.056 122.700 122.820 -0.107 0.000 1.852 93 A HA -0.334 3.987 4.320 0.001 0.000 0.217 93 A C 2.206 179.742 177.584 -0.081 0.000 1.215 93 A CA 2.143 54.119 52.037 -0.102 0.000 0.641 93 A CB -0.900 18.066 19.000 -0.057 0.000 0.838 93 A HN 0.473 nan 8.150 nan 0.000 0.450 94 E N -0.439 119.729 120.200 -0.054 0.000 2.526 94 E HA -0.154 4.197 4.350 0.001 0.000 0.206 94 E C 1.227 177.802 176.600 -0.041 0.000 1.139 94 E CA 0.612 56.989 56.400 -0.038 0.000 0.913 94 E CB -0.122 29.561 29.700 -0.028 0.000 0.868 94 E HN 0.781 nan 8.360 nan 0.000 0.564 95 Q N -1.060 118.704 119.800 -0.061 0.000 2.185 95 Q HA 0.105 4.446 4.340 0.001 0.000 0.234 95 Q C 0.166 176.125 176.000 -0.068 0.000 0.819 95 Q CA -0.088 55.681 55.803 -0.057 0.000 0.961 95 Q CB 0.907 29.608 28.738 -0.062 0.000 1.140 95 Q HN 0.130 nan 8.270 nan 0.000 0.492 96 L N 0.585 121.750 121.223 -0.095 0.000 3.168 96 L HA 0.205 4.546 4.340 0.001 0.000 0.277 96 L C -0.287 176.565 176.870 -0.031 0.000 1.245 96 L CA 0.184 54.963 54.840 -0.102 0.000 1.035 96 L CB 0.271 42.153 42.059 -0.295 0.000 1.399 96 L HN 0.046 nan 8.230 nan 0.000 0.580 97 E N -0.301 119.888 120.200 -0.019 0.000 2.325 97 E HA -0.231 4.119 4.350 0.001 0.000 0.232 97 E C 0.010 176.628 176.600 0.030 0.000 1.276 97 E CA 0.756 57.160 56.400 0.007 0.000 0.717 97 E CB -0.850 28.860 29.700 0.017 0.000 1.192 97 E HN 0.253 nan 8.360 nan 0.000 0.380 98 V N -0.181 119.746 119.914 0.021 0.000 2.789 98 V HA 0.498 4.618 4.120 0.001 0.000 0.311 98 V C 0.246 176.359 176.094 0.033 0.000 1.073 98 V CA -0.059 62.279 62.300 0.063 0.000 0.921 98 V CB 2.187 34.105 31.823 0.158 0.000 1.009 98 V HN 0.330 nan 8.190 nan 0.000 0.426 99 S N 4.785 120.511 115.700 0.044 0.000 2.549 99 S HA -0.019 4.452 4.470 0.001 0.000 0.278 99 S C 1.002 175.616 174.600 0.024 0.000 1.344 99 S CA 1.022 59.239 58.200 0.028 0.000 1.025 99 S CB 0.835 64.054 63.200 0.032 0.000 0.851 99 S HN 1.069 nan 8.310 nan 0.000 0.530 100 Q N 1.401 121.206 119.800 0.009 0.000 1.990 100 Q HA -0.217 4.124 4.340 0.001 0.000 0.200 100 Q C 1.975 177.985 176.000 0.016 0.000 0.980 100 Q CA 2.261 58.065 55.803 0.003 0.000 0.832 100 Q CB -0.812 27.924 28.738 -0.004 0.000 0.897 100 Q HN 0.912 nan 8.270 nan 0.000 0.427 101 Q N 0.780 120.591 119.800 0.018 0.000 2.124 101 Q HA -0.268 4.073 4.340 0.001 0.000 0.215 101 Q C 2.088 178.111 176.000 0.039 0.000 1.015 101 Q CA 2.829 58.645 55.803 0.022 0.000 0.890 101 Q CB -0.963 27.787 28.738 0.020 0.000 0.966 101 Q HN 0.573 nan 8.270 nan 0.000 0.412 102 A N -0.228 122.625 122.820 0.056 0.000 1.915 102 A HA -0.289 4.032 4.320 0.001 0.000 0.220 102 A C 2.295 179.963 177.584 0.140 0.000 1.198 102 A CA 2.334 54.432 52.037 0.102 0.000 0.647 102 A CB -1.160 17.924 19.000 0.140 0.000 0.825 102 A HN 0.256 nan 8.150 nan 0.000 0.456 103 V N -0.327 119.642 119.914 0.091 0.000 2.244 103 V HA -0.243 3.878 4.120 0.001 0.000 0.244 103 V C 2.696 178.824 176.094 0.056 0.000 1.042 103 V CA 2.280 64.617 62.300 0.061 0.000 1.006 103 V CB -1.382 30.426 31.823 -0.025 0.000 0.641 103 V HN 0.764 nan 8.190 nan 0.000 0.446 104 S N 1.453 117.172 115.700 0.031 0.000 2.426 104 S HA -0.394 4.076 4.470 0.001 0.000 0.253 104 S C 1.862 176.482 174.600 0.033 0.000 1.104 104 S CA 2.714 60.928 58.200 0.022 0.000 1.158 104 S CB -0.678 62.532 63.200 0.017 0.000 1.043 104 S HN 0.729 nan 8.310 nan 0.000 0.443 105 N N 0.964 119.692 118.700 0.046 0.000 2.135 105 N HA -0.041 4.699 4.740 0.001 0.000 0.186 105 N C 1.968 177.511 175.510 0.056 0.000 1.027 105 N CA 1.249 54.324 53.050 0.042 0.000 0.849 105 N CB -0.747 37.762 38.487 0.035 0.000 1.002 105 N HN 0.545 nan 8.380 nan 0.000 0.425 106 R N 0.914 121.475 120.500 0.103 0.000 2.152 106 R HA 0.022 4.363 4.340 0.001 0.000 0.232 106 R C 2.044 178.394 176.300 0.083 0.000 1.117 106 R CA 0.590 56.761 56.100 0.118 0.000 0.981 106 R CB -0.117 30.340 30.300 0.262 0.000 0.870 106 R HN 0.187 nan 8.270 nan 0.000 0.451 107 L N -0.324 120.938 121.223 0.065 0.000 1.988 107 L HA -0.158 4.182 4.340 0.001 0.000 0.207 107 L C 2.743 179.629 176.870 0.027 0.000 1.071 107 L CA 1.512 56.373 54.840 0.036 0.000 0.744 107 L CB -0.579 41.491 42.059 0.020 0.000 0.893 107 L HN 0.182 nan 8.230 nan 0.000 0.433 108 R N 0.261 120.776 120.500 0.024 0.000 2.113 108 R HA -0.280 4.060 4.340 0.001 0.000 0.244 108 R C 2.307 178.616 176.300 0.015 0.000 1.142 108 R CA 2.278 58.387 56.100 0.016 0.000 0.953 108 R CB -0.262 30.047 30.300 0.015 0.000 0.860 108 R HN 0.414 nan 8.270 nan 0.000 0.438 109 E N 0.214 120.425 120.200 0.019 0.000 2.038 109 E HA -0.181 4.170 4.350 0.001 0.000 0.195 109 E C 0.067 176.675 176.600 0.013 0.000 1.000 109 E CA 1.162 57.570 56.400 0.013 0.000 0.803 109 E CB -0.062 29.645 29.700 0.013 0.000 0.750 109 E HN 0.283 nan 8.360 nan 0.000 0.448 110 M N 0.237 119.849 119.600 0.019 0.000 2.245 110 M HA 0.109 4.590 4.480 0.001 0.000 0.330 110 M C 0.900 177.207 176.300 0.011 0.000 1.098 110 M CA 0.463 55.773 55.300 0.016 0.000 1.172 110 M CB 0.673 33.286 32.600 0.023 0.000 1.467 110 M HN 0.074 nan 8.290 nan 0.000 0.454 111 G N 2.542 111.346 108.800 0.008 0.000 3.084 111 G HA2 0.083 4.044 3.960 0.001 0.000 0.254 111 G HA3 0.083 4.044 3.960 0.001 0.000 0.254 111 G C -0.078 174.824 174.900 0.004 0.000 0.834 111 G CA -0.250 44.853 45.100 0.005 0.000 1.999 111 G HN 0.357 nan 8.290 nan 0.000 0.611 112 K N 1.101 121.504 120.400 0.005 0.000 2.274 112 K HA 0.526 4.846 4.320 0.001 0.000 0.262 112 K C 0.111 176.711 176.600 0.000 0.000 0.961 112 K CA -0.643 55.645 56.287 0.003 0.000 0.833 112 K CB 1.980 34.483 32.500 0.004 0.000 1.102 112 K HN 0.443 nan 8.250 nan 0.000 0.436 113 I N -0.788 119.780 120.570 -0.003 0.000 2.892 113 I HA 0.466 4.637 4.170 0.001 0.000 0.306 113 I C -0.320 175.790 176.117 -0.011 0.000 1.078 113 I CA -1.307 59.989 61.300 -0.006 0.000 1.032 113 I CB 2.162 40.159 38.000 -0.005 0.000 1.229 113 I HN 0.418 nan 8.210 nan 0.000 0.435 114 Q N 3.452 123.244 119.800 -0.014 0.000 2.245 114 Q HA 0.706 5.047 4.340 0.001 0.000 0.256 114 Q C -1.517 174.468 176.000 -0.025 0.000 0.942 114 Q CA -0.802 54.988 55.803 -0.021 0.000 0.896 114 Q CB 2.087 30.811 28.738 -0.024 0.000 1.272 114 Q HN 0.769 nan 8.270 nan 0.000 0.442 115 K N 0.506 120.887 120.400 -0.032 0.000 2.523 115 K HA 0.544 4.865 4.320 0.001 0.000 0.257 115 K C -0.592 175.976 176.600 -0.054 0.000 0.932 115 K CA -1.046 55.219 56.287 -0.037 0.000 0.812 115 K CB 1.881 34.364 32.500 -0.029 0.000 1.326 115 K HN 0.537 nan 8.250 nan 0.000 0.433 116 V N -0.414 119.459 119.914 -0.068 0.000 3.003 116 V HA 0.603 4.724 4.120 0.001 0.000 0.305 116 V C 0.576 176.599 176.094 -0.119 0.000 1.078 116 V CA 0.144 62.381 62.300 -0.105 0.000 1.083 116 V CB 0.901 32.649 31.823 -0.126 0.000 1.039 116 V HN 0.872 nan 8.190 nan 0.000 0.481 117 G N 2.465 111.165 108.800 -0.166 0.000 2.616 117 G HA2 0.394 4.355 3.960 0.001 0.000 0.268 117 G HA3 0.394 4.355 3.960 0.001 0.000 0.268 117 G C -0.226 174.568 174.900 -0.176 0.000 1.213 117 G CA -0.837 44.170 45.100 -0.155 0.000 0.926 117 G HN 1.064 nan 8.290 nan 0.000 0.523 118 R N -0.919 119.520 120.500 -0.101 0.000 2.459 118 R HA 0.235 4.576 4.340 0.001 0.000 0.281 118 R C -0.745 175.539 176.300 -0.026 0.000 1.050 118 R CA -0.611 55.465 56.100 -0.041 0.000 1.055 118 R CB 0.783 31.098 30.300 0.025 0.000 1.045 118 R HN 0.622 nan 8.270 nan 0.000 0.495 119 W N 2.465 123.751 121.300 -0.025 0.000 2.359 119 W HA 0.457 5.119 4.660 0.002 0.000 0.344 119 W C -0.612 175.862 176.519 -0.075 0.000 1.170 119 W CA -0.571 56.751 57.345 -0.038 0.000 1.296 119 W CB 1.665 31.104 29.460 -0.035 0.000 1.197 119 W HN 0.175 nan 8.180 nan 0.000 0.618 120 V N 5.365 125.451 119.914 0.286 0.000 2.852 120 V HA 0.173 4.294 4.120 0.001 0.000 0.300 120 V C -1.569 174.429 176.094 -0.160 0.000 1.205 120 V CA -1.607 60.649 62.300 -0.074 0.000 0.940 120 V CB 1.931 33.644 31.823 -0.183 0.000 1.047 120 V HN 0.522 nan 8.190 nan 0.000 0.429 121 P HA -0.214 nan 4.420 nan 0.000 0.229 121 P C 0.131 177.565 177.300 0.222 0.000 1.147 121 P CA 1.830 64.911 63.100 -0.032 0.000 0.949 121 P CB 0.015 31.707 31.700 -0.012 0.000 0.786 122 H N -3.574 115.608 119.070 0.186 0.000 3.081 122 H HA 0.213 4.770 4.556 0.002 0.000 0.322 122 H C -0.997 174.468 175.328 0.230 0.000 1.266 122 H CA -0.677 55.501 56.048 0.216 0.000 1.279 122 H CB 0.651 30.576 29.762 0.271 0.000 1.954 122 H HN -0.309 nan 8.280 nan 0.000 0.530 123 E N 3.446 123.322 120.200 -0.540 0.000 2.328 123 E HA 0.082 4.433 4.350 0.001 0.000 0.265 123 E C -0.152 176.222 176.600 -0.377 0.000 1.057 123 E CA -0.040 56.144 56.400 -0.360 0.000 0.916 123 E CB 0.255 29.752 29.700 -0.338 0.000 0.993 123 E HN 0.374 nan 8.360 nan 0.000 0.446 124 L N 4.219 125.335 121.223 -0.179 0.000 2.312 124 L HA 0.177 4.518 4.340 0.001 0.000 0.287 124 L C 0.890 177.667 176.870 -0.156 0.000 1.091 124 L CA -0.290 54.435 54.840 -0.191 0.000 0.846 124 L CB -0.092 41.817 42.059 -0.250 0.000 1.219 124 L HN 0.311 nan 8.230 nan 0.000 0.439 125 N N 2.043 120.652 118.700 -0.152 0.000 2.359 125 N HA -0.090 4.651 4.740 0.001 0.000 0.261 125 N C 0.870 176.331 175.510 -0.082 0.000 1.267 125 N CA -0.279 52.709 53.050 -0.104 0.000 0.864 125 N CB 0.766 39.203 38.487 -0.084 0.000 1.063 125 N HN 0.518 nan 8.380 nan 0.000 0.474 126 E N 1.480 121.641 120.200 -0.065 0.000 2.335 126 E HA -0.418 3.933 4.350 0.001 0.000 0.236 126 E C 1.628 178.198 176.600 -0.050 0.000 1.103 126 E CA 1.638 58.007 56.400 -0.052 0.000 1.010 126 E CB -0.102 29.576 29.700 -0.037 0.000 0.859 126 E HN 0.517 nan 8.360 nan 0.000 0.473 127 R N 0.631 121.105 120.500 -0.043 0.000 2.075 127 R HA -0.147 4.194 4.340 0.001 0.000 0.230 127 R C 2.256 178.533 176.300 -0.040 0.000 1.140 127 R CA 2.180 58.260 56.100 -0.033 0.000 0.928 127 R CB -0.487 29.800 30.300 -0.021 0.000 0.834 127 R HN 0.449 nan 8.270 nan 0.000 0.429 128 Q N -0.210 119.560 119.800 -0.049 0.000 2.242 128 Q HA -0.234 4.107 4.340 0.001 0.000 0.211 128 Q C 2.176 178.134 176.000 -0.070 0.000 0.992 128 Q CA 2.142 57.916 55.803 -0.049 0.000 0.889 128 Q CB -0.329 28.358 28.738 -0.084 0.000 0.913 128 Q HN 0.398 nan 8.270 nan 0.000 0.422 129 M N 0.473 120.016 119.600 -0.095 0.000 2.123 129 M HA -0.118 4.362 4.480 0.001 0.000 0.263 129 M C 1.917 178.170 176.300 -0.080 0.000 1.069 129 M CA 1.310 56.540 55.300 -0.116 0.000 1.133 129 M CB -0.100 32.428 32.600 -0.119 0.000 1.356 129 M HN 0.115 nan 8.290 nan 0.000 0.415 130 E N 0.064 120.230 120.200 -0.057 0.000 2.086 130 E HA -0.283 4.067 4.350 0.001 0.000 0.205 130 E C 2.187 178.763 176.600 -0.040 0.000 1.027 130 E CA 1.224 57.599 56.400 -0.042 0.000 0.830 130 E CB -0.309 29.373 29.700 -0.030 0.000 0.751 130 E HN 0.275 nan 8.360 nan 0.000 0.456 131 R N 1.075 121.555 120.500 -0.033 0.000 2.136 131 R HA -0.188 4.152 4.340 0.001 0.000 0.242 131 R C 2.224 178.500 176.300 -0.040 0.000 1.131 131 R CA 1.786 57.872 56.100 -0.023 0.000 0.937 131 R CB -0.525 29.774 30.300 -0.001 0.000 0.863 131 R HN 0.193 nan 8.270 nan 0.000 0.435 132 R N 0.211 120.677 120.500 -0.056 0.000 2.083 132 R HA -0.142 4.199 4.340 0.001 0.000 0.237 132 R C 2.493 178.754 176.300 -0.065 0.000 1.137 132 R CA 1.810 57.866 56.100 -0.073 0.000 0.951 132 R CB -0.344 29.889 30.300 -0.111 0.000 0.851 132 R HN 0.235 nan 8.270 nan 0.000 0.434 133 K N 0.584 120.948 120.400 -0.060 0.000 2.044 133 K HA -0.200 4.121 4.320 0.001 0.000 0.210 133 K C 1.602 178.174 176.600 -0.046 0.000 1.049 133 K CA 2.029 58.291 56.287 -0.043 0.000 0.927 133 K CB -0.022 32.457 32.500 -0.036 0.000 0.713 133 K HN 0.121 nan 8.250 nan 0.000 0.443 134 N N -0.498 118.172 118.700 -0.049 0.000 2.047 134 N HA -0.114 4.627 4.740 0.001 0.000 0.193 134 N C 1.545 177.004 175.510 -0.085 0.000 1.055 134 N CA 2.181 55.198 53.050 -0.055 0.000 0.847 134 N CB -0.594 37.868 38.487 -0.042 0.000 1.038 134 N HN 0.079 nan 8.380 nan 0.000 0.427 135 T N 0.501 115.005 114.554 -0.084 0.000 2.656 135 T HA -0.313 4.037 4.350 0.001 0.000 0.262 135 T C 2.045 176.615 174.700 -0.216 0.000 1.070 135 T CA 1.599 63.629 62.100 -0.117 0.000 1.160 135 T CB -0.991 67.819 68.868 -0.098 0.000 0.855 135 T HN 0.359 nan 8.240 nan 0.000 0.456 136 c N 0.484 118.960 118.600 -0.206 0.000 2.667 136 c HA -0.009 4.562 4.570 0.001 0.000 0.287 136 c C 2.567 176.490 174.090 -0.278 0.000 1.256 136 c CA 0.589 56.717 56.329 -0.335 0.000 1.738 136 c CB -1.246 41.223 42.510 -0.068 0.000 2.113 136 c HN 0.670 nan 8.230 nan 0.000 0.470 137 E N 0.005 120.131 120.200 -0.122 0.000 2.434 137 E HA -0.355 3.996 4.350 0.001 0.000 0.245 137 E C 1.551 178.090 176.600 -0.103 0.000 1.097 137 E CA 2.485 58.840 56.400 -0.075 0.000 1.123 137 E CB -0.302 29.368 29.700 -0.050 0.000 0.977 137 E HN 0.563 nan 8.360 nan 0.000 0.480 138 I N 0.091 120.578 120.570 -0.138 0.000 2.090 138 I HA -0.288 3.883 4.170 0.001 0.000 0.236 138 I C 2.362 178.368 176.117 -0.185 0.000 1.064 138 I CA 1.193 62.413 61.300 -0.133 0.000 1.324 138 I CB -0.421 37.502 38.000 -0.129 0.000 1.044 138 I HN 0.164 nan 8.210 nan 0.000 0.399 139 L N -0.660 120.353 121.223 -0.351 0.000 1.997 139 L HA -0.291 4.050 4.340 0.001 0.000 0.216 139 L C 2.529 179.228 176.870 -0.285 0.000 1.074 139 L CA 1.126 55.684 54.840 -0.468 0.000 0.763 139 L CB -0.812 40.523 42.059 -1.207 0.000 0.890 139 L HN 0.275 nan 8.230 nan 0.000 0.434 140 L N -0.482 120.536 121.223 -0.341 0.000 2.013 140 L HA -0.264 4.076 4.340 0.001 0.000 0.212 140 L C 2.833 179.768 176.870 0.109 0.000 1.073 140 L CA 1.936 56.774 54.840 -0.004 0.000 0.753 140 L CB -0.909 41.169 42.059 0.031 0.000 0.890 140 L HN 0.228 nan 8.230 nan 0.000 0.432 141 S N -0.995 114.724 115.700 0.032 0.000 2.351 141 S HA -0.285 4.186 4.470 0.001 0.000 0.220 141 S C 2.219 176.880 174.600 0.102 0.000 1.035 141 S CA 1.597 59.832 58.200 0.059 0.000 1.031 141 S CB -0.264 62.943 63.200 0.011 0.000 0.928 141 S HN 0.435 nan 8.310 nan 0.000 0.433 142 R N -0.383 120.169 120.500 0.087 0.000 2.133 142 R HA -0.173 4.168 4.340 0.001 0.000 0.247 142 R C 2.066 178.566 176.300 0.334 0.000 1.151 142 R CA 2.149 58.337 56.100 0.146 0.000 0.971 142 R CB -1.013 29.309 30.300 0.037 0.000 0.866 142 R HN 0.666 nan 8.270 nan 0.000 0.447 143 Y N 0.727 121.199 120.300 0.285 0.000 2.200 143 Y HA -0.181 4.370 4.550 0.002 0.000 0.290 143 Y C 2.053 178.035 175.900 0.137 0.000 1.137 143 Y CA 2.142 60.377 58.100 0.224 0.000 1.163 143 Y CB -0.256 38.300 38.460 0.160 0.000 0.988 143 Y HN 0.049 nan 8.280 nan 0.000 0.518 144 K N 0.658 121.182 120.400 0.207 0.000 2.074 144 K HA -0.219 4.101 4.320 0.001 0.000 0.209 144 K C 1.984 178.584 176.600 -0.001 0.000 1.048 144 K CA 1.919 58.262 56.287 0.093 0.000 0.926 144 K CB -0.205 32.366 32.500 0.118 0.000 0.713 144 K HN 0.335 nan 8.250 nan 0.000 0.444 145 R N -0.431 120.087 120.500 0.030 0.000 2.075 145 R HA -0.020 4.321 4.340 0.001 0.000 0.230 145 R C 0.508 176.802 176.300 -0.011 0.000 1.140 145 R CA 1.391 57.502 56.100 0.020 0.000 0.928 145 R CB -0.227 30.099 30.300 0.043 0.000 0.834 145 R HN -0.081 nan 8.270 nan 0.000 0.429 146 K N -0.769 119.635 120.400 0.007 0.000 2.482 146 K HA 0.248 4.569 4.320 0.001 0.000 0.257 146 K C -1.314 175.240 176.600 -0.078 0.000 0.969 146 K CA -0.570 55.712 56.287 -0.008 0.000 0.842 146 K CB 2.280 34.826 32.500 0.076 0.000 1.359 146 K HN -0.077 nan 8.250 nan 0.000 0.441 147 S N 3.001 118.641 115.700 -0.100 0.000 3.729 147 S HA 0.189 4.660 4.470 0.001 0.000 0.235 147 S C 0.403 175.051 174.600 0.081 0.000 1.367 147 S CA -0.653 57.461 58.200 -0.143 0.000 0.907 147 S CB -0.827 62.409 63.200 0.060 0.000 1.471 147 S HN 0.473 nan 8.310 nan 0.000 0.476 148 F N 3.056 123.073 119.950 0.112 0.000 2.795 148 F HA 0.224 4.752 4.527 0.001 0.000 0.303 148 F C 0.939 176.779 175.800 0.066 0.000 1.186 148 F CA -0.364 57.704 58.000 0.112 0.000 1.415 148 F CB -0.415 38.638 39.000 0.088 0.000 1.106 148 F HN 0.344 nan 8.300 nan 0.000 0.558 149 L N 0.430 121.476 121.223 -0.296 0.000 2.072 149 L HA -0.140 4.201 4.340 0.001 0.000 0.205 149 L C 2.202 178.983 176.870 -0.147 0.000 1.079 149 L CA 1.321 55.947 54.840 -0.357 0.000 0.752 149 L CB -2.202 39.377 42.059 -0.801 0.000 0.906 149 L HN 0.354 nan 8.230 nan 0.000 0.436 150 H N 1.803 120.918 119.070 0.075 0.000 2.553 150 H HA -0.119 4.438 4.556 0.001 0.000 0.292 150 H C 1.182 176.634 175.328 0.207 0.000 1.069 150 H CA 1.117 57.271 56.048 0.176 0.000 1.203 150 H CB -0.171 29.694 29.762 0.171 0.000 1.346 150 H HN 0.539 nan 8.280 nan 0.000 0.608 151 R N -1.065 119.606 120.500 0.284 0.000 2.486 151 R HA 0.133 4.473 4.340 0.001 0.000 0.388 151 R C -0.704 175.686 176.300 0.150 0.000 0.810 151 R CA -0.268 56.069 56.100 0.394 0.000 1.057 151 R CB -0.034 30.514 30.300 0.413 0.000 1.670 151 R HN -0.080 nan 8.270 nan 0.000 0.551 152 I N 2.103 122.713 120.570 0.068 0.000 2.353 152 I HA 0.446 4.617 4.170 0.001 0.000 0.293 152 I C -0.869 175.142 176.117 -0.177 0.000 0.992 152 I CA -1.245 60.026 61.300 -0.049 0.000 1.268 152 I CB 1.919 39.902 38.000 -0.029 0.000 1.387 152 I HN 0.064 nan 8.210 nan 0.000 0.478 153 V N 7.824 127.566 119.914 -0.288 0.000 2.531 153 V HA 0.661 4.782 4.120 0.001 0.000 0.301 153 V C -0.488 175.308 176.094 -0.497 0.000 1.034 153 V CA 0.038 62.121 62.300 -0.360 0.000 0.865 153 V CB 2.018 33.635 31.823 -0.343 0.000 0.995 153 V HN 0.965 nan 8.190 nan 0.000 0.424 154 T N 3.895 118.084 114.554 -0.609 0.000 2.865 154 T HA 0.930 5.281 4.350 0.001 0.000 0.294 154 T C -0.480 173.913 174.700 -0.511 0.000 1.119 154 T CA 0.043 61.756 62.100 -0.644 0.000 1.007 154 T CB 1.821 70.340 68.868 -0.582 0.000 1.225 154 T HN 1.492 nan 8.240 nan 0.000 0.515 155 G N 1.416 110.030 108.800 -0.309 0.000 2.596 155 G HA2 0.520 4.481 3.960 0.001 0.000 0.296 155 G HA3 0.520 4.481 3.960 0.001 0.000 0.296 155 G C -2.031 172.809 174.900 -0.101 0.000 1.513 155 G CA -0.404 44.561 45.100 -0.225 0.000 0.851 155 G HN 0.728 nan 8.290 nan 0.000 0.548 156 D N -0.722 119.666 120.400 -0.020 0.000 2.744 156 D HA 0.496 5.137 4.640 0.001 0.000 0.304 156 D C -1.012 175.404 176.300 0.193 0.000 1.179 156 D CA -0.332 53.773 54.000 0.175 0.000 1.024 156 D CB 2.510 43.493 40.800 0.304 0.000 1.453 156 D HN 0.498 nan 8.370 nan 0.000 0.529 157 E N 0.992 121.297 120.200 0.175 0.000 2.288 157 E HA 0.513 4.864 4.350 0.001 0.000 0.268 157 E C -1.051 175.457 176.600 -0.153 0.000 0.885 157 E CA -0.885 55.536 56.400 0.034 0.000 0.767 157 E CB 3.030 32.689 29.700 -0.068 0.000 1.220 157 E HN 0.337 nan 8.360 nan 0.000 0.427 158 K N 2.302 122.540 120.400 -0.270 0.000 2.527 158 K HA 0.336 4.657 4.320 0.001 0.000 0.260 158 K C -1.359 175.074 176.600 -0.278 0.000 0.937 158 K CA -0.715 55.305 56.287 -0.446 0.000 0.826 158 K CB 1.495 33.400 32.500 -0.992 0.000 1.359 158 K HN 0.499 nan 8.250 nan 0.000 0.434 159 W N 2.883 124.113 121.300 -0.117 0.000 2.030 159 W HA 0.437 5.098 4.660 0.002 0.000 0.360 159 W C 0.280 176.793 176.519 -0.011 0.000 1.370 159 W CA -0.271 57.046 57.345 -0.046 0.000 1.433 159 W CB 0.465 29.921 29.460 -0.007 0.000 1.204 159 W HN 0.250 nan 8.180 nan 0.000 0.649 160 I N 1.854 122.601 120.570 0.294 0.000 2.608 160 I HA 0.120 4.291 4.170 0.001 0.000 0.280 160 I C -0.951 175.301 176.117 0.225 0.000 1.186 160 I CA -0.624 60.785 61.300 0.181 0.000 1.081 160 I CB 0.521 38.480 38.000 -0.069 0.000 1.272 160 I HN 0.213 nan 8.210 nan 0.000 0.460 161 F N 3.707 123.697 119.950 0.067 0.000 2.399 161 F HA 0.257 4.785 4.527 0.002 0.000 0.313 161 F C 1.023 176.937 175.800 0.189 0.000 1.202 161 F CA -0.320 57.779 58.000 0.165 0.000 1.192 161 F CB 0.666 39.720 39.000 0.090 0.000 1.256 161 F HN 0.313 nan 8.300 nan 0.000 0.558 162 F N 0.386 120.529 119.950 0.321 0.000 2.619 162 F HA 0.156 4.684 4.527 0.001 0.000 0.293 162 F C 0.544 176.407 175.800 0.105 0.000 1.119 162 F CA 0.224 58.417 58.000 0.323 0.000 1.445 162 F CB 0.155 39.292 39.000 0.228 0.000 1.119 162 F HN 0.017 nan 8.300 nan 0.000 0.573 163 V N 0.920 120.992 119.914 0.264 0.000 2.540 163 V HA 0.475 4.596 4.120 0.001 0.000 0.302 163 V C -1.358 174.727 176.094 -0.014 0.000 1.035 163 V CA -0.520 61.812 62.300 0.053 0.000 0.873 163 V CB 1.540 33.398 31.823 0.058 0.000 0.992 163 V HN 0.204 nan 8.190 nan 0.000 0.428 164 N N 7.864 126.491 118.700 -0.121 0.000 2.746 164 N HA 0.471 5.212 4.740 0.001 0.000 0.250 164 N C -2.963 172.455 175.510 -0.153 0.000 1.146 164 N CA -0.978 51.973 53.050 -0.166 0.000 0.828 164 N CB 1.820 40.191 38.487 -0.193 0.000 1.158 164 N HN 0.540 nan 8.380 nan 0.000 0.519 165 P HA 0.253 nan 4.420 nan 0.000 0.281 165 P C -1.091 176.142 177.300 -0.112 0.000 1.249 165 P CA -0.437 62.597 63.100 -0.110 0.000 0.810 165 P CB 1.178 32.822 31.700 -0.093 0.000 1.008 166 K N 1.968 122.314 120.400 -0.090 0.000 2.482 166 K HA 0.396 4.717 4.320 0.001 0.000 0.251 166 K C -0.397 176.163 176.600 -0.066 0.000 0.936 166 K CA -1.077 55.163 56.287 -0.079 0.000 0.791 166 K CB 1.774 34.231 32.500 -0.072 0.000 1.213 166 K HN 0.378 nan 8.250 nan 0.000 0.428 167 R N 2.309 122.772 120.500 -0.060 0.000 2.458 167 R HA 0.044 4.385 4.340 0.001 0.000 0.303 167 R C -0.321 175.946 176.300 -0.055 0.000 1.013 167 R CA 0.360 56.428 56.100 -0.053 0.000 1.026 167 R CB 0.439 30.710 30.300 -0.047 0.000 0.948 167 R HN 0.539 nan 8.270 nan 0.000 0.417 168 K N 3.462 123.829 120.400 -0.055 0.000 2.202 168 K HA 0.148 4.469 4.320 0.001 0.000 0.264 168 K C -0.333 176.221 176.600 -0.076 0.000 1.010 168 K CA -0.085 56.166 56.287 -0.061 0.000 0.940 168 K CB 0.919 33.386 32.500 -0.054 0.000 0.983 168 K HN 0.359 nan 8.250 nan 0.000 0.475 169 K N 1.671 122.011 120.400 -0.101 0.000 2.483 169 K HA 0.199 4.520 4.320 0.001 0.000 0.256 169 K C -1.104 175.371 176.600 -0.209 0.000 0.961 169 K CA -0.419 55.778 56.287 -0.150 0.000 0.873 169 K CB 1.566 33.964 32.500 -0.170 0.000 1.107 169 K HN 0.679 nan 8.250 nan 0.000 0.432 170 S N 1.796 117.383 115.700 -0.187 0.000 2.532 170 S HA 0.434 4.905 4.470 0.001 0.000 0.301 170 S C -0.714 173.775 174.600 -0.184 0.000 1.083 170 S CA -0.839 57.264 58.200 -0.162 0.000 1.025 170 S CB 0.797 63.960 63.200 -0.062 0.000 1.056 170 S HN 0.420 nan 8.310 nan 0.000 0.494 171 Y N 0.893 121.188 120.300 -0.007 0.000 2.341 171 Y HA 0.644 5.195 4.550 0.001 0.000 0.340 171 Y C 0.346 176.242 175.900 -0.006 0.000 0.997 171 Y CA -0.252 57.844 58.100 -0.007 0.000 1.149 171 Y CB 1.319 39.775 38.460 -0.006 0.000 1.171 171 Y HN 0.690 nan 8.280 nan 0.000 0.494 172 V N 3.180 123.196 119.914 0.171 0.000 3.279 172 V HA 0.221 4.342 4.120 0.001 0.000 0.296 172 V C -1.382 174.750 176.094 0.064 0.000 1.470 172 V CA -0.999 61.356 62.300 0.092 0.000 1.065 172 V CB 2.234 34.092 31.823 0.057 0.000 1.124 172 V HN 0.690 nan 8.190 nan 0.000 0.461 173 D N 3.213 123.636 120.400 0.039 0.000 2.455 173 D HA 0.217 4.858 4.640 0.001 0.000 0.241 173 D C -2.459 173.855 176.300 0.023 0.000 1.138 173 D CA -0.413 53.602 54.000 0.025 0.000 0.877 173 D CB 0.704 41.514 40.800 0.016 0.000 1.187 173 D HN 0.402 nan 8.370 nan 0.000 0.451 174 P HA -0.006 nan 4.420 nan 0.000 0.266 174 P C 0.292 177.599 177.300 0.012 0.000 1.180 174 P CA 0.611 63.721 63.100 0.016 0.000 0.765 174 P CB 0.296 32.003 31.700 0.012 0.000 0.806 175 G N 1.145 109.950 108.800 0.009 0.000 2.402 175 G HA2 -0.018 3.943 3.960 0.001 0.000 0.206 175 G HA3 -0.018 3.943 3.960 0.001 0.000 0.206 175 G C -0.596 174.308 174.900 0.007 0.000 0.637 175 G CA 0.014 45.117 45.100 0.006 0.000 0.974 175 G HN 0.692 nan 8.290 nan 0.000 0.308 176 Q N 0.866 120.669 119.800 0.006 0.000 2.766 176 Q HA 0.455 4.795 4.340 0.001 0.000 0.240 176 Q C -2.567 173.435 176.000 0.003 0.000 0.993 176 Q CA -0.815 54.992 55.803 0.006 0.000 1.006 176 Q CB 1.585 30.330 28.738 0.012 0.000 1.804 176 Q HN 0.517 nan 8.270 nan 0.000 0.464 177 P HA 0.499 nan 4.420 nan 0.000 0.276 177 P C -1.230 176.067 177.300 -0.005 0.000 1.235 177 P CA -0.325 62.772 63.100 -0.004 0.000 0.772 177 P CB 1.113 32.810 31.700 -0.004 0.000 0.871 178 A N 2.812 125.625 122.820 -0.012 0.000 2.306 178 A HA 0.422 4.743 4.320 0.001 0.000 0.314 178 A C 0.429 177.999 177.584 -0.023 0.000 1.164 178 A CA -0.469 51.555 52.037 -0.020 0.000 0.822 178 A CB 0.074 19.055 19.000 -0.032 0.000 1.130 178 A HN 0.531 nan 8.150 nan 0.000 0.496 179 T N 2.833 117.372 114.554 -0.025 0.000 2.758 179 T HA 0.262 4.613 4.350 0.001 0.000 0.281 179 T C 0.853 175.535 174.700 -0.030 0.000 0.963 179 T CA 0.985 63.070 62.100 -0.024 0.000 1.201 179 T CB -0.631 68.222 68.868 -0.024 0.000 0.906 179 T HN 0.889 nan 8.240 nan 0.000 0.528 180 S N 3.259 118.943 115.700 -0.025 0.000 2.578 180 S HA 0.684 5.155 4.470 0.001 0.000 0.283 180 S C 0.155 174.738 174.600 -0.028 0.000 1.195 180 S CA -1.023 57.161 58.200 -0.027 0.000 1.050 180 S CB 1.212 64.399 63.200 -0.022 0.000 1.012 180 S HN 0.668 nan 8.310 nan 0.000 0.511 181 T N -0.228 114.306 114.554 -0.033 0.000 2.912 181 T HA 0.788 5.139 4.350 0.001 0.000 0.288 181 T C -0.201 174.479 174.700 -0.034 0.000 1.030 181 T CA -0.909 61.170 62.100 -0.035 0.000 1.020 181 T CB 1.396 70.238 68.868 -0.044 0.000 1.056 181 T HN 1.043 nan 8.240 nan 0.000 0.480 182 A N 2.248 125.049 122.820 -0.032 0.000 2.301 182 A HA 0.550 4.871 4.320 0.001 0.000 0.298 182 A C 0.613 178.176 177.584 -0.036 0.000 1.185 182 A CA -0.823 51.197 52.037 -0.029 0.000 0.830 182 A CB 0.140 19.127 19.000 -0.021 0.000 1.112 182 A HN 0.818 nan 8.150 nan 0.000 0.508 183 R N 2.031 122.510 120.500 -0.035 0.000 2.587 183 R HA 0.048 4.389 4.340 0.001 0.000 0.268 183 R C -1.950 174.321 176.300 -0.048 0.000 0.978 183 R CA -0.301 55.772 56.100 -0.045 0.000 1.097 183 R CB -0.068 30.209 30.300 -0.037 0.000 0.917 183 R HN 0.599 nan 8.270 nan 0.000 0.414 184 P HA -0.004 nan 4.420 nan 0.000 0.279 184 P C -1.006 176.264 177.300 -0.050 0.000 1.239 184 P CA -0.214 62.843 63.100 -0.073 0.000 0.789 184 P CB 0.494 32.109 31.700 -0.141 0.000 0.933 185 N N 2.517 121.215 118.700 -0.003 0.000 2.400 185 N HA -0.047 4.694 4.740 0.001 0.000 0.267 185 N C 1.468 176.979 175.510 0.003 0.000 1.208 185 N CA -0.506 52.558 53.050 0.024 0.000 0.951 185 N CB 0.281 38.807 38.487 0.064 0.000 1.227 185 N HN 0.227 nan 8.380 nan 0.000 0.488 186 R N 3.500 123.921 120.500 -0.132 0.000 2.112 186 R HA -0.128 4.213 4.340 0.001 0.000 0.242 186 R C -0.369 175.747 176.300 -0.307 0.000 1.137 186 R CA 1.581 57.486 56.100 -0.325 0.000 0.944 186 R CB -0.459 29.427 30.300 -0.689 0.000 0.857 186 R HN 0.494 nan 8.270 nan 0.000 0.435 187 F N -0.026 119.946 119.950 0.037 0.000 2.438 187 F HA 0.477 5.004 4.527 0.001 0.000 0.356 187 F C 1.084 176.888 175.800 0.006 0.000 1.099 187 F CA 0.584 58.581 58.000 -0.006 0.000 1.185 187 F CB 1.329 40.313 39.000 -0.025 0.000 1.115 187 F HN 0.213 nan 8.300 nan 0.000 0.526 188 G N 2.108 110.970 108.800 0.103 0.000 2.342 188 G HA2 0.235 4.195 3.960 0.001 0.000 0.297 188 G HA3 0.235 4.195 3.960 0.001 0.000 0.297 188 G C -1.762 173.130 174.900 -0.013 0.000 1.313 188 G CA -1.305 43.832 45.100 0.062 0.000 0.830 188 G HN 0.444 nan 8.290 nan 0.000 0.506 189 K N 1.001 121.375 120.400 -0.043 0.000 2.382 189 K HA 0.346 4.667 4.320 0.001 0.000 0.286 189 K C 0.050 176.740 176.600 0.150 0.000 1.062 189 K CA 0.341 56.517 56.287 -0.185 0.000 1.000 189 K CB -0.016 32.119 32.500 -0.608 0.000 0.954 189 K HN 0.600 nan 8.250 nan 0.000 0.470 190 K N 1.457 122.007 120.400 0.249 0.000 2.527 190 K HA 0.368 4.688 4.320 0.001 0.000 0.260 190 K C -0.794 176.057 176.600 0.417 0.000 0.937 190 K CA -0.986 55.491 56.287 0.317 0.000 0.826 190 K CB 1.698 33.933 32.500 -0.441 0.000 1.359 190 K HN 0.330 nan 8.250 nan 0.000 0.434 191 T N 0.020 114.756 114.554 0.304 0.000 2.960 191 T HA 0.434 4.785 4.350 0.001 0.000 0.279 191 T C 0.262 175.058 174.700 0.161 0.000 1.171 191 T CA -0.839 61.405 62.100 0.240 0.000 0.952 191 T CB 0.298 69.218 68.868 0.086 0.000 2.127 191 T HN 0.633 nan 8.240 nan 0.000 0.573 192 M N 1.711 121.306 119.600 -0.009 0.000 5.752 192 M HA 0.234 4.715 4.480 0.001 0.000 0.675 192 M C -1.268 174.915 176.300 -0.195 0.000 2.455 192 M CA -0.523 54.602 55.300 -0.290 0.000 0.233 192 M CB -0.114 32.117 32.600 -0.615 0.000 2.079 192 M HN 0.581 nan 8.290 nan 0.000 0.720 193 L N 1.641 122.822 121.223 -0.070 0.000 2.593 193 L HA 0.179 4.520 4.340 0.001 0.000 0.287 193 L C -1.135 175.737 176.870 0.004 0.000 1.243 193 L CA 1.136 55.997 54.840 0.035 0.000 0.890 193 L CB 0.363 42.489 42.059 0.112 0.000 1.134 193 L HN 0.627 nan 8.230 nan 0.000 0.502 194 C N 5.361 124.679 119.300 0.031 0.000 2.397 194 C HA 0.746 5.207 4.460 0.001 0.000 0.325 194 C C -0.095 174.713 174.990 -0.304 0.000 1.201 194 C CA -0.697 58.243 59.018 -0.130 0.000 1.377 194 C CB 0.656 28.378 27.740 -0.030 0.000 2.038 194 C HN 0.885 nan 8.230 nan 0.000 0.457 195 V N 4.168 123.763 119.914 -0.532 0.000 3.007 195 V HA 0.800 4.920 4.120 0.001 0.000 0.311 195 V C -1.916 173.766 176.094 -0.686 0.000 1.120 195 V CA -0.281 61.767 62.300 -0.421 0.000 0.980 195 V CB 2.240 34.030 31.823 -0.056 0.000 1.033 195 V HN 0.920 nan 8.190 nan 0.000 0.429 196 W N 5.229 126.683 121.300 0.256 0.000 2.844 196 W HA 0.701 5.362 4.660 0.002 0.000 0.340 196 W C -1.111 175.555 176.519 0.247 0.000 1.093 196 W CA -0.591 56.875 57.345 0.201 0.000 1.212 196 W CB 2.021 31.584 29.460 0.171 0.000 1.422 196 W HN 0.904 nan 8.180 nan 0.000 0.515 197 W N 1.611 122.957 121.300 0.077 0.000 2.923 197 W HA 0.472 5.133 4.660 0.001 0.000 0.373 197 W C -1.408 175.097 176.519 -0.024 0.000 1.205 197 W CA -1.080 56.239 57.345 -0.043 0.000 1.180 197 W CB 0.315 29.685 29.460 -0.151 0.000 1.477 197 W HN 0.356 nan 8.180 nan 0.000 0.581 198 D N -1.357 119.112 120.400 0.114 0.000 2.652 198 D HA 0.124 4.765 4.640 0.001 0.000 0.285 198 D C 1.187 177.602 176.300 0.190 0.000 1.173 198 D CA -0.368 53.624 54.000 -0.013 0.000 0.981 198 D CB 0.764 41.602 40.800 0.064 0.000 1.440 198 D HN 0.444 nan 8.370 nan 0.000 0.485 199 Q N -0.076 119.816 119.800 0.153 0.000 2.217 199 Q HA -0.186 4.155 4.340 0.001 0.000 0.209 199 Q C 0.767 177.014 176.000 0.412 0.000 0.988 199 Q CA 2.275 58.259 55.803 0.302 0.000 0.878 199 Q CB -0.410 28.493 28.738 0.275 0.000 0.909 199 Q HN 0.287 nan 8.270 nan 0.000 0.424 200 S N -0.291 115.582 115.700 0.287 0.000 2.501 200 S HA 0.352 4.823 4.470 0.001 0.000 0.220 200 S C 0.476 175.149 174.600 0.121 0.000 0.997 200 S CA 0.309 58.644 58.200 0.225 0.000 0.919 200 S CB 0.764 64.057 63.200 0.156 0.000 0.778 200 S HN 0.780 nan 8.310 nan 0.000 0.523 201 G N 0.343 109.136 108.800 -0.011 0.000 2.352 201 G HA2 0.238 4.199 3.960 0.001 0.000 0.283 201 G HA3 0.238 4.199 3.960 0.001 0.000 0.283 201 G C -1.322 173.260 174.900 -0.531 0.000 1.308 201 G CA -0.307 44.471 45.100 -0.537 0.000 0.892 201 G HN 0.298 nan 8.290 nan 0.000 0.504 202 V N 0.659 120.157 119.914 -0.693 0.000 2.686 202 V HA 0.605 4.726 4.120 0.001 0.000 0.295 202 V C 0.690 176.715 176.094 -0.115 0.000 1.057 202 V CA -0.327 61.750 62.300 -0.371 0.000 1.012 202 V CB 1.081 32.494 31.823 -0.684 0.000 1.006 202 V HN 0.727 nan 8.190 nan 0.000 0.477 203 I N 4.788 125.394 120.570 0.061 0.000 3.443 203 I HA 0.382 4.553 4.170 0.001 0.000 0.277 203 I C 0.033 176.318 176.117 0.279 0.000 1.169 203 I CA 0.755 62.152 61.300 0.161 0.000 1.419 203 I CB -0.003 38.124 38.000 0.211 0.000 1.331 203 I HN 0.813 nan 8.210 nan 0.000 0.458 204 Y N 1.278 121.699 120.300 0.203 0.000 2.521 204 Y HA 0.447 4.997 4.550 0.001 0.000 0.326 204 Y C -1.884 174.299 175.900 0.472 0.000 1.176 204 Y CA -1.434 56.828 58.100 0.271 0.000 1.079 204 Y CB 1.258 39.844 38.460 0.210 0.000 1.341 204 Y HN 0.101 nan 8.280 nan 0.000 0.456 205 Y N 2.604 122.529 120.300 -0.625 0.000 2.436 205 Y HA 0.668 5.219 4.550 0.001 0.000 0.327 205 Y C -1.826 173.821 175.900 -0.421 0.000 1.138 205 Y CA -1.107 56.763 58.100 -0.383 0.000 1.042 205 Y CB 1.254 39.591 38.460 -0.206 0.000 1.302 205 Y HN 0.633 nan 8.280 nan 0.000 0.439 206 E N 3.544 123.584 120.200 -0.268 0.000 2.222 206 E HA 0.537 4.888 4.350 0.001 0.000 0.272 206 E C -1.624 174.975 176.600 -0.002 0.000 0.982 206 E CA -1.314 54.960 56.400 -0.210 0.000 0.842 206 E CB 2.316 32.054 29.700 0.064 0.000 1.144 206 E HN 0.617 nan 8.360 nan 0.000 0.397 207 L N 3.874 125.106 121.223 0.015 0.000 2.408 207 L HA 0.300 4.641 4.340 0.001 0.000 0.257 207 L C -1.469 175.517 176.870 0.194 0.000 1.053 207 L CA -0.745 54.164 54.840 0.115 0.000 0.922 207 L CB 0.301 42.408 42.059 0.081 0.000 1.261 207 L HN 0.424 nan 8.230 nan 0.000 0.458 208 L N 4.057 125.359 121.223 0.132 0.000 2.640 208 L HA -0.052 4.289 4.340 0.001 0.000 0.280 208 L C 0.902 177.886 176.870 0.190 0.000 1.229 208 L CA 1.012 55.926 54.840 0.124 0.000 0.919 208 L CB -0.275 41.812 42.059 0.046 0.000 1.168 208 L HN 0.536 nan 8.230 nan 0.000 0.496 209 K N 5.105 125.581 120.400 0.127 0.000 2.440 209 K HA 0.057 4.378 4.320 0.001 0.000 0.270 209 K C -2.073 174.571 176.600 0.073 0.000 0.980 209 K CA -1.439 54.839 56.287 -0.015 0.000 0.953 209 K CB -0.255 32.080 32.500 -0.275 0.000 0.925 209 K HN 0.368 nan 8.250 nan 0.000 0.497 210 P HA -0.198 nan 4.420 nan 0.000 0.270 210 P C 0.194 177.558 177.300 0.107 0.000 1.167 210 P CA 1.228 64.420 63.100 0.154 0.000 0.759 210 P CB 0.159 31.911 31.700 0.086 0.000 0.777 211 G N 1.059 109.947 108.800 0.146 0.000 2.450 211 G HA2 -0.295 3.666 3.960 0.001 0.000 0.302 211 G HA3 -0.295 3.666 3.960 0.001 0.000 0.302 211 G C 0.230 175.200 174.900 0.117 0.000 0.957 211 G CA 0.398 45.581 45.100 0.138 0.000 1.005 211 G HN 0.568 nan 8.290 nan 0.000 0.514 212 E N -0.871 119.399 120.200 0.117 0.000 2.312 212 E HA 0.769 5.120 4.350 0.001 0.000 0.259 212 E C 0.844 177.484 176.600 0.066 0.000 1.122 212 E CA 0.155 56.597 56.400 0.070 0.000 0.922 212 E CB 0.987 30.717 29.700 0.050 0.000 1.109 212 E HN 0.215 nan 8.360 nan 0.000 0.442 213 T N -0.115 114.468 114.554 0.049 0.000 2.693 213 T HA 0.703 5.054 4.350 0.001 0.000 0.278 213 T C -1.570 173.153 174.700 0.038 0.000 0.994 213 T CA -0.666 61.461 62.100 0.046 0.000 1.033 213 T CB 0.976 69.878 68.868 0.057 0.000 1.342 213 T HN 0.165 nan 8.240 nan 0.000 0.538 214 V N 2.943 122.881 119.914 0.039 0.000 2.752 214 V HA 0.550 4.671 4.120 0.001 0.000 0.302 214 V C -1.513 174.613 176.094 0.054 0.000 1.133 214 V CA -0.911 61.428 62.300 0.065 0.000 0.919 214 V CB 1.960 33.821 31.823 0.063 0.000 1.026 214 V HN 1.064 nan 8.190 nan 0.000 0.429 215 N N 3.627 122.378 118.700 0.085 0.000 2.262 215 N HA 0.730 5.471 4.740 0.001 0.000 0.295 215 N C 0.764 176.341 175.510 0.112 0.000 1.161 215 N CA -0.205 52.888 53.050 0.072 0.000 0.767 215 N CB 1.979 40.502 38.487 0.060 0.000 1.499 215 N HN 0.590 nan 8.380 nan 0.000 0.476 216 A N 1.365 124.242 122.820 0.095 0.000 1.923 216 A HA -0.268 4.053 4.320 0.001 0.000 0.222 216 A C 2.157 179.831 177.584 0.150 0.000 1.258 216 A CA 3.051 55.168 52.037 0.133 0.000 0.670 216 A CB -1.726 17.329 19.000 0.093 0.000 0.834 216 A HN 1.012 nan 8.150 nan 0.000 0.470 217 A N -0.416 122.464 122.820 0.099 0.000 1.885 217 A HA -0.312 4.009 4.320 0.001 0.000 0.215 217 A C 2.083 179.733 177.584 0.110 0.000 1.255 217 A CA 3.352 55.438 52.037 0.080 0.000 0.692 217 A CB -0.982 18.054 19.000 0.059 0.000 0.842 217 A HN 0.694 nan 8.150 nan 0.000 0.465 218 R N -1.729 118.843 120.500 0.120 0.000 2.191 218 R HA -0.281 4.059 4.340 0.001 0.000 0.248 218 R C 1.988 178.414 176.300 0.211 0.000 1.127 218 R CA 2.823 59.012 56.100 0.148 0.000 0.943 218 R CB -1.300 29.095 30.300 0.159 0.000 0.891 218 R HN 0.659 nan 8.270 nan 0.000 0.439 219 Y N 1.305 121.681 120.300 0.126 0.000 2.097 219 Y HA -0.298 4.253 4.550 0.002 0.000 0.282 219 Y C 2.224 178.172 175.900 0.079 0.000 1.152 219 Y CA 2.386 60.591 58.100 0.173 0.000 1.136 219 Y CB -0.596 38.011 38.460 0.245 0.000 0.975 219 Y HN 0.332 nan 8.280 nan 0.000 0.498 220 Q N -0.642 119.218 119.800 0.099 0.000 2.012 220 Q HA -0.407 3.934 4.340 0.001 0.000 0.211 220 Q C 2.244 178.156 176.000 -0.146 0.000 1.009 220 Q CA 2.288 58.053 55.803 -0.064 0.000 0.866 220 Q CB -0.614 28.116 28.738 -0.014 0.000 0.945 220 Q HN 0.432 nan 8.270 nan 0.000 0.414 221 Q N 0.762 120.525 119.800 -0.063 0.000 2.133 221 Q HA -0.237 4.103 4.340 0.001 0.000 0.208 221 Q C 1.913 177.847 176.000 -0.110 0.000 0.991 221 Q CA 2.043 57.804 55.803 -0.070 0.000 0.867 221 Q CB -0.133 28.603 28.738 -0.003 0.000 0.911 221 Q HN 0.403 nan 8.270 nan 0.000 0.417 222 Q N -0.539 119.209 119.800 -0.086 0.000 1.967 222 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 222 Q C 2.275 178.034 176.000 -0.401 0.000 0.985 222 Q CA 1.523 57.257 55.803 -0.115 0.000 0.839 222 Q CB -0.360 28.406 28.738 0.047 0.000 0.906 222 Q HN 0.380 nan 8.270 nan 0.000 0.423 223 L N 0.575 121.433 121.223 -0.609 0.000 2.085 223 L HA -0.308 4.033 4.340 0.001 0.000 0.218 223 L C 2.347 178.898 176.870 -0.531 0.000 1.080 223 L CA 1.343 55.766 54.840 -0.696 0.000 0.776 223 L CB -0.460 41.181 42.059 -0.696 0.000 0.891 223 L HN 0.302 nan 8.230 nan 0.000 0.437 224 I N -0.751 119.559 120.570 -0.435 0.000 2.141 224 I HA -0.269 3.902 4.170 0.001 0.000 0.236 224 I C 2.223 178.125 176.117 -0.359 0.000 1.071 224 I CA 1.219 62.288 61.300 -0.383 0.000 1.345 224 I CB -0.600 37.228 38.000 -0.286 0.000 1.066 224 I HN 0.353 nan 8.210 nan 0.000 0.406 225 N N 1.404 119.901 118.700 -0.339 0.000 2.069 225 N HA -0.248 4.493 4.740 0.001 0.000 0.196 225 N C 1.893 177.021 175.510 -0.637 0.000 1.024 225 N CA 1.525 54.318 53.050 -0.428 0.000 0.869 225 N CB -0.837 37.408 38.487 -0.403 0.000 1.035 225 N HN 0.233 nan 8.380 nan 0.000 0.434 226 L N 1.792 122.624 121.223 -0.650 0.000 1.951 226 L HA -0.253 4.088 4.340 0.001 0.000 0.222 226 L C 1.843 178.560 176.870 -0.255 0.000 1.078 226 L CA 1.852 56.393 54.840 -0.499 0.000 0.778 226 L CB -1.665 40.165 42.059 -0.383 0.000 0.893 226 L HN 0.225 nan 8.230 nan 0.000 0.436 227 N N -0.939 117.650 118.700 -0.186 0.000 2.023 227 N HA -0.340 4.401 4.740 0.001 0.000 0.200 227 N C 2.078 177.521 175.510 -0.110 0.000 1.048 227 N CA 2.210 55.203 53.050 -0.094 0.000 0.872 227 N CB -0.279 38.014 38.487 -0.324 0.000 1.070 227 N HN 0.392 nan 8.380 nan 0.000 0.441 228 R N 0.394 120.782 120.500 -0.187 0.000 2.206 228 R HA -0.330 4.010 4.340 0.001 0.000 0.240 228 R C 2.096 178.335 176.300 -0.103 0.000 1.117 228 R CA 2.266 58.278 56.100 -0.147 0.000 0.915 228 R CB -0.833 29.358 30.300 -0.181 0.000 0.888 228 R HN 0.397 nan 8.270 nan 0.000 0.432 229 A N 1.214 123.937 122.820 -0.161 0.000 1.881 229 A HA -0.267 4.054 4.320 0.001 0.000 0.219 229 A C 2.337 179.931 177.584 0.016 0.000 1.215 229 A CA 2.024 54.019 52.037 -0.071 0.000 0.648 229 A CB -1.064 17.876 19.000 -0.100 0.000 0.832 229 A HN 0.585 nan 8.150 nan 0.000 0.455 230 L N -0.844 120.401 121.223 0.036 0.000 2.010 230 L HA -0.357 3.984 4.340 0.001 0.000 0.219 230 L C 2.870 179.815 176.870 0.125 0.000 1.077 230 L CA 2.412 57.322 54.840 0.116 0.000 0.773 230 L CB -0.466 41.687 42.059 0.156 0.000 0.892 230 L HN 0.497 nan 8.230 nan 0.000 0.436 231 Q N 0.317 120.171 119.800 0.091 0.000 2.030 231 Q HA -0.262 4.078 4.340 0.001 0.000 0.204 231 Q C 2.117 178.153 176.000 0.059 0.000 0.986 231 Q CA 2.274 58.128 55.803 0.085 0.000 0.843 231 Q CB -0.656 28.107 28.738 0.041 0.000 0.904 231 Q HN 0.699 nan 8.270 nan 0.000 0.420 232 R N 0.110 120.631 120.500 0.034 0.000 2.357 232 R HA 0.004 4.345 4.340 0.001 0.000 0.202 232 R C 1.707 178.029 176.300 0.037 0.000 1.047 232 R CA 0.956 57.072 56.100 0.026 0.000 1.034 232 R CB 0.143 30.450 30.300 0.013 0.000 0.875 232 R HN -0.080 nan 8.270 nan 0.000 0.473 233 K N 0.106 120.539 120.400 0.055 0.000 2.474 233 K HA 0.197 4.518 4.320 0.001 0.000 0.202 233 K C -0.093 176.543 176.600 0.060 0.000 1.248 233 K CA 0.099 56.420 56.287 0.057 0.000 0.946 233 K CB 0.957 33.500 32.500 0.071 0.000 1.102 233 K HN -0.002 nan 8.250 nan 0.000 0.541 234 R N 1.764 122.317 120.500 0.088 0.000 2.287 234 R HA 0.245 4.586 4.340 0.001 0.000 0.316 234 R C -2.159 174.157 176.300 0.027 0.000 1.050 234 R CA -1.883 54.261 56.100 0.073 0.000 0.983 234 R CB 1.145 31.584 30.300 0.232 0.000 1.140 234 R HN -0.048 nan 8.270 nan 0.000 0.528 235 P HA -0.245 nan 4.420 nan 0.000 0.205 235 P C 1.056 178.322 177.300 -0.057 0.000 1.181 235 P CA 1.321 64.405 63.100 -0.027 0.000 0.933 235 P CB 0.152 31.830 31.700 -0.038 0.000 0.775 236 E N -1.332 118.779 120.200 -0.148 0.000 2.217 236 E HA -0.286 4.065 4.350 0.001 0.000 0.219 236 E C 0.419 176.972 176.600 -0.078 0.000 1.070 236 E CA 1.309 57.607 56.400 -0.170 0.000 0.889 236 E CB -1.468 28.052 29.700 -0.300 0.000 0.768 236 E HN 0.220 nan 8.360 nan 0.000 0.465 244 V N 2.153 122.048 119.914 -0.031 0.000 2.777 244 V HA 0.465 4.585 4.120 0.001 0.000 0.306 244 V C -1.351 174.559 176.094 -0.307 0.000 1.112 244 V CA -0.779 61.329 62.300 -0.320 0.000 0.917 244 V CB 2.243 33.708 31.823 -0.598 0.000 1.018 244 V HN 0.422 nan 8.190 nan 0.000 0.426 245 I N 4.873 125.272 120.570 -0.286 0.000 2.330 245 I HA 0.404 4.575 4.170 0.001 0.000 0.286 245 I C -0.531 175.466 176.117 -0.199 0.000 1.025 245 I CA -0.521 60.677 61.300 -0.171 0.000 1.197 245 I CB 0.711 38.687 38.000 -0.041 0.000 1.358 245 I HN 0.444 nan 8.210 nan 0.000 0.467 246 F N 7.595 127.319 119.950 -0.376 0.000 2.410 246 F HA 0.558 5.086 4.527 0.002 0.000 0.349 246 F C -0.545 175.152 175.800 -0.171 0.000 1.117 246 F CA -0.836 56.919 58.000 -0.408 0.000 1.104 246 F CB 1.374 40.056 39.000 -0.530 0.000 1.122 246 F HN 0.369 nan 8.300 nan 0.000 0.483 247 L N 8.150 129.109 121.223 -0.440 0.000 2.316 247 L HA 0.483 4.823 4.340 0.001 0.000 0.280 247 L C -1.378 175.343 176.870 -0.249 0.000 1.006 247 L CA -0.293 54.445 54.840 -0.170 0.000 0.836 247 L CB 0.661 42.655 42.059 -0.108 0.000 1.221 247 L HN 0.779 nan 8.230 nan 0.000 0.418 248 H N 1.374 120.292 119.070 -0.252 0.000 3.046 248 H HA 0.574 5.130 4.556 0.001 0.000 0.363 248 H C -1.357 173.855 175.328 -0.193 0.000 1.203 248 H CA -1.190 54.719 56.048 -0.231 0.000 1.169 248 H CB 1.176 30.822 29.762 -0.193 0.000 1.851 248 H HN 0.616 nan 8.280 nan 0.000 0.546 249 D N 1.515 121.801 120.400 -0.189 0.000 2.378 249 D HA -0.091 4.549 4.640 0.001 0.000 0.238 249 D C -0.149 176.071 176.300 -0.133 0.000 1.180 249 D CA -0.445 53.381 54.000 -0.290 0.000 0.895 249 D CB 0.519 41.258 40.800 -0.103 0.000 1.192 249 D HN 0.591 nan 8.370 nan 0.000 0.438 250 N N 0.303 118.933 118.700 -0.117 0.000 3.111 250 N HA 0.265 5.006 4.740 0.001 0.000 0.302 250 N C 0.122 175.578 175.510 -0.090 0.000 1.317 250 N CA -0.166 52.844 53.050 -0.067 0.000 1.151 250 N CB -0.249 38.240 38.487 0.003 0.000 1.456 250 N HN 0.541 nan 8.380 nan 0.000 0.547 251 A N 1.907 124.644 122.820 -0.138 0.000 2.407 251 A HA 0.111 4.432 4.320 0.001 0.000 0.257 251 A C -0.549 176.921 177.584 -0.191 0.000 1.131 251 A CA -0.510 51.350 52.037 -0.295 0.000 0.803 251 A CB 0.060 18.581 19.000 -0.798 0.000 1.083 251 A HN 0.185 nan 8.150 nan 0.000 0.512 252 P HA -0.033 nan 4.420 nan 0.000 0.217 252 P C 0.906 178.155 177.300 -0.085 0.000 1.154 252 P CA 1.483 64.523 63.100 -0.099 0.000 0.841 252 P CB -0.049 31.603 31.700 -0.081 0.000 0.790 253 S N -1.118 114.480 115.700 -0.171 0.000 2.660 253 S HA 0.009 4.479 4.470 0.001 0.000 0.223 253 S C 1.144 175.724 174.600 -0.033 0.000 0.963 253 S CA 0.267 58.397 58.200 -0.116 0.000 0.932 253 S CB -1.084 62.009 63.200 -0.177 0.000 0.775 253 S HN 0.465 nan 8.310 nan 0.000 0.531 254 H N -0.885 118.107 119.070 -0.130 0.000 3.241 254 H HA 0.191 4.748 4.556 0.001 0.000 0.260 254 H C 1.515 176.849 175.328 0.009 0.000 1.084 254 H CA 0.401 56.398 56.048 -0.086 0.000 1.203 254 H CB 0.792 30.373 29.762 -0.301 0.000 1.524 254 H HN 0.287 nan 8.280 nan 0.000 0.521 255 T N 0.161 114.780 114.554 0.109 0.000 3.085 255 T HA 0.352 4.703 4.350 0.001 0.000 0.264 255 T C 0.420 175.168 174.700 0.080 0.000 1.019 255 T CA -0.121 62.028 62.100 0.082 0.000 0.910 255 T CB -0.248 68.644 68.868 0.040 0.000 1.059 255 T HN 0.315 nan 8.240 nan 0.000 0.542 256 A N 1.436 124.311 122.820 0.093 0.000 2.491 256 A HA 0.371 4.692 4.320 0.001 0.000 0.261 256 A C 1.500 179.133 177.584 0.081 0.000 1.101 256 A CA -0.228 51.856 52.037 0.078 0.000 0.772 256 A CB -0.005 19.044 19.000 0.082 0.000 1.043 256 A HN 0.614 nan 8.150 nan 0.000 0.501 257 R N 2.677 123.212 120.500 0.058 0.000 2.154 257 R HA -0.236 4.105 4.340 0.001 0.000 0.248 257 R C 1.983 178.311 176.300 0.046 0.000 1.155 257 R CA 2.094 58.223 56.100 0.048 0.000 0.979 257 R CB -0.375 29.945 30.300 0.034 0.000 0.869 257 R HN 0.855 nan 8.270 nan 0.000 0.452 258 A N 0.185 123.034 122.820 0.049 0.000 1.842 258 A HA -0.194 4.126 4.320 0.001 0.000 0.217 258 A C 2.245 179.856 177.584 0.045 0.000 1.206 258 A CA 2.061 54.123 52.037 0.042 0.000 0.630 258 A CB -1.034 17.997 19.000 0.050 0.000 0.839 258 A HN 0.231 nan 8.150 nan 0.000 0.447 259 V N -0.025 119.941 119.914 0.087 0.000 2.594 259 V HA -0.226 3.895 4.120 0.001 0.000 0.253 259 V C 2.600 178.745 176.094 0.086 0.000 1.069 259 V CA 2.131 64.494 62.300 0.105 0.000 1.082 259 V CB -0.911 31.062 31.823 0.250 0.000 0.680 259 V HN 0.612 nan 8.190 nan 0.000 0.469 260 R N 0.134 120.692 120.500 0.097 0.000 2.133 260 R HA -0.227 4.114 4.340 0.001 0.000 0.247 260 R C 1.896 178.217 176.300 0.035 0.000 1.151 260 R CA 2.270 58.419 56.100 0.083 0.000 0.971 260 R CB -0.189 30.154 30.300 0.072 0.000 0.866 260 R HN 0.569 nan 8.270 nan 0.000 0.447 261 D N -1.151 119.256 120.400 0.011 0.000 2.149 261 D HA -0.061 4.580 4.640 0.001 0.000 0.206 261 D C 1.694 177.955 176.300 -0.066 0.000 0.967 261 D CA 1.615 55.601 54.000 -0.023 0.000 0.848 261 D CB -0.661 40.126 40.800 -0.023 0.000 0.998 261 D HN 0.171 nan 8.370 nan 0.000 0.474 262 T N 0.993 115.504 114.554 -0.072 0.000 2.896 262 T HA -0.137 4.214 4.350 0.001 0.000 0.270 262 T C 1.949 176.509 174.700 -0.234 0.000 1.104 262 T CA 0.839 62.853 62.100 -0.143 0.000 1.115 262 T CB -0.100 68.692 68.868 -0.126 0.000 0.843 262 T HN 0.118 nan 8.240 nan 0.000 0.523 263 L N -0.320 120.800 121.223 -0.171 0.000 2.347 263 L HA 0.225 4.566 4.340 0.001 0.000 0.196 263 L C 2.638 179.421 176.870 -0.144 0.000 1.072 263 L CA 0.478 55.201 54.840 -0.195 0.000 0.817 263 L CB -0.344 41.677 42.059 -0.063 0.000 1.029 263 L HN 0.079 nan 8.230 nan 0.000 0.478 264 E N 0.431 120.588 120.200 -0.071 0.000 2.147 264 E HA -0.264 4.086 4.350 0.001 0.000 0.199 264 E C 1.133 177.677 176.600 -0.094 0.000 1.005 264 E CA 1.796 58.167 56.400 -0.049 0.000 0.810 264 E CB 0.033 29.716 29.700 -0.029 0.000 0.736 264 E HN 0.500 nan 8.360 nan 0.000 0.460 265 T N -1.242 113.226 114.554 -0.143 0.000 3.565 265 T HA 0.126 4.477 4.350 0.001 0.000 0.248 265 T C 0.543 175.093 174.700 -0.249 0.000 1.033 265 T CA 0.052 62.051 62.100 -0.168 0.000 0.952 265 T CB -0.020 68.750 68.868 -0.165 0.000 1.072 265 T HN 0.077 nan 8.240 nan 0.000 0.609 266 L N -0.355 120.708 121.223 -0.266 0.000 3.888 266 L HA 0.428 4.768 4.340 0.001 0.000 0.369 266 L C 1.135 177.913 176.870 -0.153 0.000 1.200 266 L CA 0.014 54.632 54.840 -0.370 0.000 1.268 266 L CB -0.519 40.994 42.059 -0.910 0.000 1.573 266 L HN 0.303 nan 8.230 nan 0.000 0.632 267 N N -0.601 118.068 118.700 -0.052 0.000 2.885 267 N HA -0.264 4.477 4.740 0.001 0.000 0.215 267 N C -0.090 175.507 175.510 0.146 0.000 0.893 267 N CA 1.239 54.315 53.050 0.043 0.000 1.147 267 N CB -0.765 37.756 38.487 0.056 0.000 0.967 267 N HN 0.236 nan 8.380 nan 0.000 0.601 268 W N 2.596 123.828 121.300 -0.113 0.000 2.651 268 W HA -0.056 4.605 4.660 0.001 0.000 0.325 268 W C 0.945 177.416 176.519 -0.079 0.000 0.936 268 W CA 0.557 57.824 57.345 -0.130 0.000 1.078 268 W CB -0.409 28.913 29.460 -0.230 0.000 1.073 268 W HN 0.110 nan 8.180 nan 0.000 0.545 269 E N 2.322 122.568 120.200 0.077 0.000 2.081 269 E HA 0.253 4.604 4.350 0.001 0.000 0.281 269 E C -0.417 176.212 176.600 0.050 0.000 0.986 269 E CA -0.537 55.885 56.400 0.036 0.000 0.796 269 E CB 0.707 30.395 29.700 -0.020 0.000 1.085 269 E HN 0.207 nan 8.360 nan 0.000 0.398 270 V N 3.916 123.886 119.914 0.094 0.000 2.421 270 V HA 0.125 4.246 4.120 0.001 0.000 0.271 270 V C 0.648 176.801 176.094 0.099 0.000 1.031 270 V CA -0.256 62.134 62.300 0.151 0.000 1.032 270 V CB -0.300 31.636 31.823 0.189 0.000 1.009 270 V HN 0.610 nan 8.190 nan 0.000 0.477 271 L N 6.359 127.642 121.223 0.101 0.000 2.472 271 L HA 0.390 4.731 4.340 0.001 0.000 0.260 271 L C -1.732 175.208 176.870 0.116 0.000 1.209 271 L CA -1.311 53.568 54.840 0.064 0.000 0.817 271 L CB 1.335 43.454 42.059 0.101 0.000 1.106 271 L HN 0.509 nan 8.230 nan 0.000 0.479 272 P HA 0.292 nan 4.420 nan 0.000 0.279 272 P C -1.351 176.065 177.300 0.193 0.000 1.252 272 P CA -0.183 62.972 63.100 0.093 0.000 0.811 272 P CB 0.746 32.446 31.700 0.000 0.000 1.035 273 H N -0.357 118.748 119.070 0.059 0.000 3.121 273 H HA 0.542 5.099 4.556 0.001 0.000 0.337 273 H C -1.719 173.651 175.328 0.070 0.000 1.198 273 H CA -0.598 55.500 56.048 0.084 0.000 1.274 273 H CB 1.776 31.599 29.762 0.101 0.000 1.954 273 H HN 0.479 nan 8.280 nan 0.000 0.531 274 A N 2.737 125.500 122.820 -0.095 0.000 2.312 274 A HA 0.726 5.046 4.320 0.001 0.000 0.326 274 A C 0.258 177.947 177.584 0.175 0.000 1.172 274 A CA 0.065 52.130 52.037 0.046 0.000 0.821 274 A CB 0.646 19.631 19.000 -0.026 0.000 1.166 274 A HN 0.829 nan 8.150 nan 0.000 0.493 275 A N 1.084 124.025 122.820 0.202 0.000 2.567 275 A HA 0.359 4.680 4.320 0.001 0.000 0.236 275 A C -0.016 177.761 177.584 0.322 0.000 1.088 275 A CA 0.592 52.755 52.037 0.209 0.000 0.776 275 A CB -0.791 18.410 19.000 0.335 0.000 1.033 275 A HN 1.621 nan 8.150 nan 0.000 0.513 276 Y N -0.572 119.807 120.300 0.133 0.000 3.054 276 Y HA -0.162 4.389 4.550 0.001 0.000 0.210 276 Y C 0.856 176.900 175.900 0.240 0.000 1.212 276 Y CA 1.055 59.260 58.100 0.175 0.000 1.118 276 Y CB -2.144 36.431 38.460 0.192 0.000 1.292 276 Y HN 0.422 nan 8.280 nan 0.000 0.533 277 S N 0.028 115.922 115.700 0.323 0.000 2.327 277 S HA 0.198 4.669 4.470 0.001 0.000 0.203 277 S C -1.256 173.563 174.600 0.365 0.000 1.326 277 S CA -0.597 57.781 58.200 0.297 0.000 1.248 277 S CB 0.721 63.973 63.200 0.085 0.000 1.199 277 S HN 0.238 nan 8.310 nan 0.000 0.422 278 P HA -0.039 nan 4.420 nan 0.000 0.234 278 P C 0.447 177.997 177.300 0.415 0.000 1.167 278 P CA 0.834 64.143 63.100 0.348 0.000 0.763 278 P CB -0.057 31.798 31.700 0.258 0.000 0.835 279 D N -1.029 119.606 120.400 0.392 0.000 2.342 279 D HA 0.009 4.650 4.640 0.001 0.000 0.221 279 D C 0.960 177.467 176.300 0.344 0.000 1.101 279 D CA 0.017 54.248 54.000 0.386 0.000 0.837 279 D CB -0.203 40.810 40.800 0.356 0.000 0.938 279 D HN 0.093 nan 8.370 nan 0.000 0.508 280 L N 0.009 121.484 121.223 0.419 0.000 3.086 280 L HA 0.385 4.726 4.340 0.001 0.000 0.274 280 L C 0.651 177.873 176.870 0.587 0.000 1.184 280 L CA -0.407 54.675 54.840 0.403 0.000 1.002 280 L CB -0.264 41.963 42.059 0.279 0.000 1.383 280 L HN 0.036 nan 8.230 nan 0.000 0.582 281 A N 1.423 124.607 122.820 0.607 0.000 2.539 281 A HA 0.469 4.790 4.320 0.001 0.000 0.306 281 A C -1.344 176.253 177.584 0.022 0.000 1.392 281 A CA -0.854 51.408 52.037 0.375 0.000 1.060 281 A CB 0.102 19.305 19.000 0.338 0.000 1.134 281 A HN 0.052 nan 8.150 nan 0.000 0.542 282 P HA -0.161 nan 4.420 nan 0.000 0.215 282 P C 1.687 178.907 177.300 -0.132 0.000 1.153 282 P CA 1.780 64.496 63.100 -0.640 0.000 0.853 282 P CB 0.166 31.701 31.700 -0.275 0.000 0.788 283 S N -0.802 114.979 115.700 0.135 0.000 2.402 283 S HA -0.203 4.268 4.470 0.001 0.000 0.233 283 S C 1.616 176.161 174.600 -0.092 0.000 1.030 283 S CA 1.503 59.886 58.200 0.305 0.000 1.003 283 S CB -0.930 62.370 63.200 0.167 0.000 0.813 283 S HN 0.272 nan 8.310 nan 0.000 0.477 284 D N 0.477 120.961 120.400 0.141 0.000 2.306 284 D HA 0.015 4.656 4.640 0.001 0.000 0.239 284 D C 2.072 178.550 176.300 0.296 0.000 1.105 284 D CA 0.946 55.217 54.000 0.451 0.000 0.950 284 D CB -0.313 40.747 40.800 0.433 0.000 1.036 284 D HN 0.512 nan 8.370 nan 0.000 0.428 285 Y N 0.121 120.606 120.300 0.310 0.000 2.228 285 Y HA -0.233 4.318 4.550 0.001 0.000 0.285 285 Y C 2.129 178.172 175.900 0.238 0.000 1.178 285 Y CA 2.087 60.333 58.100 0.244 0.000 1.202 285 Y CB -0.790 37.796 38.460 0.210 0.000 0.974 285 Y HN 0.223 nan 8.280 nan 0.000 0.527 286 H N -1.290 117.650 119.070 -0.217 0.000 2.481 286 H HA 0.089 4.646 4.556 0.001 0.000 0.291 286 H C 1.774 177.087 175.328 -0.024 0.000 1.009 286 H CA 0.611 56.635 56.048 -0.040 0.000 1.282 286 H CB -0.136 29.566 29.762 -0.099 0.000 1.457 286 H HN 0.253 nan 8.280 nan 0.000 0.525 287 L N 0.034 121.269 121.223 0.020 0.000 1.982 287 L HA -0.002 4.338 4.340 0.001 0.000 0.206 287 L C 1.570 178.447 176.870 0.013 0.000 1.078 287 L CA 1.567 56.343 54.840 -0.106 0.000 0.749 287 L CB -1.319 40.438 42.059 -0.503 0.000 0.894 287 L HN 0.249 nan 8.230 nan 0.000 0.436 288 F N 0.681 120.699 119.950 0.114 0.000 2.045 288 F HA -0.304 4.224 4.527 0.001 0.000 0.297 288 F C 2.643 178.477 175.800 0.057 0.000 1.114 288 F CA 1.706 59.754 58.000 0.080 0.000 1.207 288 F CB -1.795 37.245 39.000 0.068 0.000 0.964 288 F HN 0.266 nan 8.300 nan 0.000 0.486 289 A N -0.332 122.649 122.820 0.268 0.000 1.900 289 A HA -0.401 3.920 4.320 0.001 0.000 0.225 289 A C 2.428 180.092 177.584 0.133 0.000 1.414 289 A CA 3.340 55.467 52.037 0.149 0.000 0.702 289 A CB -1.702 17.382 19.000 0.140 0.000 0.845 289 A HN 0.426 nan 8.150 nan 0.000 0.478 290 S N -1.416 114.381 115.700 0.163 0.000 2.353 290 S HA -0.246 4.225 4.470 0.001 0.000 0.222 290 S C 2.099 176.861 174.600 0.269 0.000 1.035 290 S CA 2.071 60.440 58.200 0.281 0.000 1.025 290 S CB -0.438 62.996 63.200 0.391 0.000 0.902 290 S HN 0.546 nan 8.310 nan 0.000 0.440 291 M N 0.808 120.525 119.600 0.196 0.000 2.108 291 M HA -0.142 4.339 4.480 0.001 0.000 0.257 291 M C 2.042 178.247 176.300 -0.158 0.000 1.071 291 M CA 1.971 57.052 55.300 -0.365 0.000 1.093 291 M CB -1.125 31.230 32.600 -0.408 0.000 1.345 291 M HN 0.540 nan 8.290 nan 0.000 0.403 292 G N -0.146 108.622 108.800 -0.054 0.000 2.681 292 G HA2 -0.332 3.629 3.960 0.001 0.000 0.220 292 G HA3 -0.332 3.629 3.960 0.001 0.000 0.220 292 G C 1.148 175.971 174.900 -0.127 0.000 1.210 292 G CA 1.574 46.605 45.100 -0.115 0.000 0.783 292 G HN 0.584 nan 8.290 nan 0.000 0.609 293 H N 0.884 119.949 119.070 -0.008 0.000 2.319 293 H HA -0.130 4.427 4.556 0.001 0.000 0.297 293 H C 3.018 178.336 175.328 -0.017 0.000 1.097 293 H CA 1.584 57.629 56.048 -0.006 0.000 1.285 293 H CB -0.782 28.994 29.762 0.024 0.000 1.368 293 H HN 0.411 nan 8.280 nan 0.000 0.495 294 A N 0.903 123.800 122.820 0.128 0.000 2.032 294 A HA -0.129 4.192 4.320 0.001 0.000 0.221 294 A C 2.522 180.153 177.584 0.078 0.000 1.165 294 A CA 1.240 53.338 52.037 0.100 0.000 0.645 294 A CB -0.767 18.205 19.000 -0.047 0.000 0.807 294 A HN 0.309 nan 8.150 nan 0.000 0.453 295 L N -0.582 120.592 121.223 -0.083 0.000 2.591 295 L HA 0.214 4.555 4.340 0.001 0.000 0.228 295 L C 1.414 178.144 176.870 -0.234 0.000 1.133 295 L CA -0.077 54.589 54.840 -0.289 0.000 0.880 295 L CB -0.434 41.425 42.059 -0.334 0.000 1.033 295 L HN 0.359 nan 8.230 nan 0.000 0.450 296 A N 1.082 123.826 122.820 -0.125 0.000 2.586 296 A HA -0.062 4.259 4.320 0.001 0.000 0.231 296 A C 1.190 178.686 177.584 -0.147 0.000 1.055 296 A CA 0.275 52.246 52.037 -0.110 0.000 0.756 296 A CB -0.156 18.822 19.000 -0.037 0.000 0.988 296 A HN 0.687 nan 8.150 nan 0.000 0.509 297 E N -0.593 119.521 120.200 -0.144 0.000 2.449 297 E HA -0.317 4.034 4.350 0.001 0.000 0.244 297 E C 0.073 176.553 176.600 -0.199 0.000 1.306 297 E CA 1.230 57.543 56.400 -0.145 0.000 0.712 297 E CB -1.559 28.081 29.700 -0.099 0.000 1.239 297 E HN 0.658 nan 8.360 nan 0.000 0.400 298 Q N 0.970 120.588 119.800 -0.303 0.000 2.230 298 Q HA 0.356 4.697 4.340 0.001 0.000 0.253 298 Q C -0.611 175.027 176.000 -0.605 0.000 0.919 298 Q CA -0.469 55.046 55.803 -0.479 0.000 0.908 298 Q CB 1.083 29.416 28.738 -0.674 0.000 1.245 298 Q HN 0.230 nan 8.270 nan 0.000 0.437 299 R N 2.733 122.881 120.500 -0.587 0.000 2.589 299 R HA 0.520 4.861 4.340 0.001 0.000 0.293 299 R C -1.029 174.932 176.300 -0.565 0.000 0.963 299 R CA -0.613 55.215 56.100 -0.452 0.000 0.905 299 R CB 1.221 31.411 30.300 -0.184 0.000 1.144 299 R HN 0.503 nan 8.270 nan 0.000 0.459 300 F N 2.210 122.186 119.950 0.042 0.000 2.513 300 F HA 0.136 4.664 4.527 0.001 0.000 0.358 300 F C 0.800 176.786 175.800 0.310 0.000 1.118 300 F CA -1.365 56.688 58.000 0.089 0.000 1.037 300 F CB 1.268 40.198 39.000 -0.117 0.000 1.276 300 F HN 0.561 nan 8.300 nan 0.000 0.446 301 D N -0.252 120.354 120.400 0.343 0.000 2.312 301 D HA -0.035 4.606 4.640 0.001 0.000 0.211 301 D C 0.154 176.624 176.300 0.284 0.000 0.964 301 D CA 0.591 54.740 54.000 0.249 0.000 0.877 301 D CB 0.105 40.993 40.800 0.147 0.000 0.924 301 D HN 0.284 nan 8.370 nan 0.000 0.515 302 S N -1.438 114.488 115.700 0.378 0.000 2.546 302 S HA 0.241 4.712 4.470 0.001 0.000 0.272 302 S C 0.289 175.137 174.600 0.414 0.000 1.140 302 S CA -0.978 57.431 58.200 0.349 0.000 0.920 302 S CB 1.119 64.452 63.200 0.223 0.000 1.083 302 S HN 0.073 nan 8.310 nan 0.000 0.476 303 Y N 2.905 123.431 120.300 0.378 0.000 2.181 303 Y HA -0.273 4.278 4.550 0.001 0.000 0.284 303 Y C 2.185 178.131 175.900 0.077 0.000 1.179 303 Y CA 2.482 60.743 58.100 0.268 0.000 1.179 303 Y CB -0.137 38.463 38.460 0.234 0.000 0.973 303 Y HN 0.838 nan 8.280 nan 0.000 0.519 304 E N -0.774 119.482 120.200 0.094 0.000 2.107 304 E HA -0.167 4.184 4.350 0.001 0.000 0.191 304 E C 2.405 178.963 176.600 -0.069 0.000 0.982 304 E CA 1.124 57.507 56.400 -0.028 0.000 0.809 304 E CB -0.943 28.840 29.700 0.139 0.000 0.756 304 E HN 0.423 nan 8.360 nan 0.000 0.459 305 S N 0.659 116.370 115.700 0.018 0.000 2.387 305 S HA -0.138 4.332 4.470 0.001 0.000 0.230 305 S C 2.095 176.648 174.600 -0.079 0.000 1.035 305 S CA 1.248 59.484 58.200 0.060 0.000 1.014 305 S CB -0.255 63.056 63.200 0.185 0.000 0.836 305 S HN 0.180 nan 8.310 nan 0.000 0.466 306 V N 2.148 121.811 119.914 -0.419 0.000 2.223 306 V HA -0.170 3.950 4.120 0.001 0.000 0.244 306 V C 2.585 178.493 176.094 -0.311 0.000 1.045 306 V CA 1.728 63.557 62.300 -0.785 0.000 1.000 306 V CB -0.566 30.623 31.823 -1.056 0.000 0.635 306 V HN 0.398 nan 8.190 nan 0.000 0.445 307 K N -0.008 120.208 120.400 -0.306 0.000 2.144 307 K HA -0.304 4.016 4.320 0.001 0.000 0.209 307 K C 2.106 178.749 176.600 0.071 0.000 1.047 307 K CA 2.031 58.273 56.287 -0.075 0.000 0.927 307 K CB -0.380 32.032 32.500 -0.146 0.000 0.716 307 K HN 0.445 nan 8.250 nan 0.000 0.454 308 K N -0.134 120.294 120.400 0.048 0.000 1.965 308 K HA -0.212 4.109 4.320 0.001 0.000 0.214 308 K C 1.972 178.676 176.600 0.174 0.000 1.046 308 K CA 1.844 58.201 56.287 0.116 0.000 0.944 308 K CB -0.474 32.099 32.500 0.120 0.000 0.726 308 K HN 0.153 nan 8.250 nan 0.000 0.441 309 W N 1.310 122.607 121.300 -0.006 0.000 2.280 309 W HA -0.346 4.315 4.660 0.001 0.000 0.332 309 W C 1.605 178.124 176.519 0.001 0.000 1.300 309 W CA 1.723 59.077 57.345 0.014 0.000 1.274 309 W CB -0.559 28.916 29.460 0.026 0.000 1.141 309 W HN 0.153 nan 8.180 nan 0.000 0.474 310 L N 0.616 121.990 121.223 0.251 0.000 1.997 310 L HA -0.313 4.027 4.340 0.001 0.000 0.216 310 L C 2.184 179.079 176.870 0.042 0.000 1.074 310 L CA 2.515 57.380 54.840 0.041 0.000 0.763 310 L CB -1.947 40.175 42.059 0.105 0.000 0.890 310 L HN 0.126 nan 8.230 nan 0.000 0.434 311 D N -0.311 120.192 120.400 0.172 0.000 2.092 311 D HA -0.208 4.433 4.640 0.001 0.000 0.193 311 D C 2.075 178.422 176.300 0.078 0.000 0.994 311 D CA 1.300 55.418 54.000 0.197 0.000 0.828 311 D CB 0.012 40.925 40.800 0.189 0.000 0.963 311 D HN 0.472 nan 8.370 nan 0.000 0.450 312 E N -0.336 119.862 120.200 -0.003 0.000 2.085 312 E HA -0.193 4.157 4.350 0.001 0.000 0.194 312 E C 1.966 178.481 176.600 -0.141 0.000 0.994 312 E CA 0.756 57.117 56.400 -0.065 0.000 0.801 312 E CB -0.119 29.529 29.700 -0.086 0.000 0.743 312 E HN 0.336 nan 8.360 nan 0.000 0.453 313 W N 0.875 121.866 121.300 -0.515 0.000 2.352 313 W HA -0.181 4.480 4.660 0.001 0.000 0.322 313 W C 1.841 178.098 176.519 -0.438 0.000 1.208 313 W CA 1.253 58.186 57.345 -0.687 0.000 1.286 313 W CB -0.767 27.967 29.460 -1.210 0.000 1.167 313 W HN -0.034 nan 8.180 nan 0.000 0.469 314 F N 0.829 120.585 119.950 -0.324 0.000 2.271 314 F HA -0.226 4.302 4.527 0.002 0.000 0.302 314 F C 2.382 178.011 175.800 -0.285 0.000 1.063 314 F CA 1.722 59.496 58.000 -0.378 0.000 1.362 314 F CB -1.521 37.347 39.000 -0.219 0.000 1.060 314 F HN 0.008 nan 8.300 nan 0.000 0.521 315 A N -0.176 122.614 122.820 -0.051 0.000 1.855 315 A HA 0.089 4.410 4.320 0.001 0.000 0.213 315 A C 2.471 179.967 177.584 -0.147 0.000 1.195 315 A CA 1.319 53.319 52.037 -0.061 0.000 0.610 315 A CB -1.331 17.649 19.000 -0.034 0.000 0.837 315 A HN 0.251 nan 8.150 nan 0.000 0.444 316 A N -0.280 122.404 122.820 -0.226 0.000 1.958 316 A HA -0.132 4.189 4.320 0.001 0.000 0.221 316 A C 1.224 178.599 177.584 -0.348 0.000 1.178 316 A CA 1.249 53.130 52.037 -0.260 0.000 0.642 316 A CB -0.453 18.376 19.000 -0.286 0.000 0.816 316 A HN 0.302 nan 8.150 nan 0.000 0.453 317 K N 1.733 121.805 120.400 -0.547 0.000 2.436 317 K HA 0.024 4.344 4.320 0.001 0.000 0.282 317 K C -0.463 175.912 176.600 -0.374 0.000 1.044 317 K CA -0.011 55.860 56.287 -0.692 0.000 1.028 317 K CB 0.068 31.845 32.500 -1.205 0.000 0.919 317 K HN 0.495 nan 8.250 nan 0.000 0.474 318 D N 2.082 122.321 120.400 -0.268 0.000 2.506 318 D HA -0.084 4.556 4.640 0.001 0.000 0.234 318 D C 0.723 177.003 176.300 -0.034 0.000 1.143 318 D CA 0.347 54.285 54.000 -0.104 0.000 0.871 318 D CB 0.704 41.477 40.800 -0.044 0.000 1.190 318 D HN 0.360 nan 8.370 nan 0.000 0.459 319 D N 1.539 121.975 120.400 0.060 0.000 2.103 319 D HA -0.178 4.463 4.640 0.001 0.000 0.190 319 D C 1.557 178.001 176.300 0.240 0.000 0.997 319 D CA 1.121 55.231 54.000 0.184 0.000 0.833 319 D CB 0.125 40.994 40.800 0.115 0.000 0.961 319 D HN 0.467 nan 8.370 nan 0.000 0.447 320 E N -0.225 120.060 120.200 0.142 0.000 2.113 320 E HA -0.254 4.097 4.350 0.001 0.000 0.210 320 E C 2.042 178.824 176.600 0.302 0.000 1.040 320 E CA 0.824 57.322 56.400 0.164 0.000 0.847 320 E CB -0.554 29.182 29.700 0.059 0.000 0.755 320 E HN 0.346 nan 8.360 nan 0.000 0.459 321 F N 0.993 120.950 119.950 0.012 0.000 2.063 321 F HA -0.337 4.191 4.527 0.001 0.000 0.297 321 F C 2.135 177.954 175.800 0.032 0.000 1.099 321 F CA 1.841 59.813 58.000 -0.047 0.000 1.220 321 F CB -1.056 37.757 39.000 -0.312 0.000 0.972 321 F HN 0.076 nan 8.300 nan 0.000 0.487 322 Y N -1.717 118.972 120.300 0.649 0.000 2.128 322 Y HA -0.294 4.257 4.550 0.001 0.000 0.284 322 Y C 2.394 178.557 175.900 0.439 0.000 1.154 322 Y CA 1.723 60.139 58.100 0.527 0.000 1.149 322 Y CB -1.242 37.436 38.460 0.363 0.000 0.976 322 Y HN 0.287 nan 8.280 nan 0.000 0.505 323 W N 1.552 123.062 121.300 0.349 0.000 2.285 323 W HA -0.346 4.315 4.660 0.001 0.000 0.333 323 W C 2.499 179.113 176.519 0.157 0.000 1.290 323 W CA 2.647 60.125 57.345 0.222 0.000 1.234 323 W CB -0.624 28.867 29.460 0.052 0.000 1.154 323 W HN -0.039 nan 8.180 nan 0.000 0.463 324 R N -0.468 120.187 120.500 0.259 0.000 2.162 324 R HA -0.246 4.095 4.340 0.001 0.000 0.245 324 R C 2.444 178.573 176.300 -0.286 0.000 1.129 324 R CA 2.023 58.107 56.100 -0.026 0.000 0.940 324 R CB -1.711 28.611 30.300 0.037 0.000 0.875 324 R HN 0.462 nan 8.270 nan 0.000 0.437 325 G N 1.725 110.168 108.800 -0.595 0.000 2.556 325 G HA2 -0.270 3.691 3.960 0.001 0.000 0.220 325 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 325 G C 1.342 176.082 174.900 -0.266 0.000 1.156 325 G CA 1.186 45.710 45.100 -0.959 0.000 0.766 325 G HN 0.155 nan 8.290 nan 0.000 0.583 326 I N 0.280 120.766 120.570 -0.139 0.000 2.617 326 I HA -0.001 4.170 4.170 0.001 0.000 0.256 326 I C 2.001 177.809 176.117 -0.515 0.000 1.167 326 I CA 0.757 61.890 61.300 -0.278 0.000 1.469 326 I CB -1.142 36.706 38.000 -0.254 0.000 1.098 326 I HN 0.301 nan 8.210 nan 0.000 0.436 327 H N 0.940 119.629 119.070 -0.635 0.000 2.548 327 H HA 0.065 4.622 4.556 0.001 0.000 0.268 327 H C 1.712 176.731 175.328 -0.515 0.000 0.975 327 H CA 0.301 55.916 56.048 -0.722 0.000 1.195 327 H CB 0.547 29.571 29.762 -1.230 0.000 1.397 327 H HN 0.349 nan 8.280 nan 0.000 0.572 328 K N 0.528 120.740 120.400 -0.314 0.000 2.147 328 K HA -0.090 4.231 4.320 0.001 0.000 0.205 328 K C 1.989 178.314 176.600 -0.458 0.000 1.049 328 K CA 0.201 56.315 56.287 -0.289 0.000 0.936 328 K CB 0.141 32.552 32.500 -0.148 0.000 0.722 328 K HN 0.103 nan 8.250 nan 0.000 0.446 329 L N 0.883 121.770 121.223 -0.561 0.000 2.058 329 L HA -0.228 4.112 4.340 0.001 0.000 0.226 329 L C -0.695 175.347 176.870 -1.380 0.000 1.089 329 L CA 2.438 56.668 54.840 -1.017 0.000 0.799 329 L CB -2.058 39.354 42.059 -1.078 0.000 0.900 329 L HN 0.092 nan 8.230 nan 0.000 0.442 330 P HA -0.188 nan 4.420 nan 0.000 0.211 330 P C 1.529 178.641 177.300 -0.313 0.000 1.179 330 P CA 1.632 64.416 63.100 -0.527 0.000 0.910 330 P CB -0.128 31.160 31.700 -0.688 0.000 0.785 331 E N 0.010 120.022 120.200 -0.313 0.000 2.136 331 E HA -0.293 4.058 4.350 0.001 0.000 0.202 331 E C 1.980 178.444 176.600 -0.227 0.000 1.019 331 E CA 1.253 57.523 56.400 -0.217 0.000 0.819 331 E CB -0.687 28.882 29.700 -0.218 0.000 0.739 331 E HN 0.019 nan 8.360 nan 0.000 0.458 332 R N 0.184 120.470 120.500 -0.357 0.000 2.083 332 R HA -0.133 4.207 4.340 0.001 0.000 0.237 332 R C 2.156 178.436 176.300 -0.034 0.000 1.137 332 R CA 1.749 57.640 56.100 -0.347 0.000 0.951 332 R CB -0.819 29.164 30.300 -0.527 0.000 0.851 332 R HN 0.494 nan 8.270 nan 0.000 0.434 333 W N 1.291 122.588 121.300 -0.005 0.000 2.379 333 W HA -0.036 4.625 4.660 0.001 0.000 0.307 333 W C 2.010 178.558 176.519 0.048 0.000 1.200 333 W CA 0.191 57.561 57.345 0.042 0.000 1.297 333 W CB -0.990 28.468 29.460 -0.003 0.000 1.140 333 W HN 0.288 nan 8.180 nan 0.000 0.507 334 E N 0.373 120.704 120.200 0.217 0.000 2.233 334 E HA -0.226 4.125 4.350 0.001 0.000 0.199 334 E C 1.980 178.659 176.600 0.132 0.000 1.004 334 E CA 1.563 58.041 56.400 0.131 0.000 0.819 334 E CB 0.008 29.740 29.700 0.053 0.000 0.738 334 E HN 0.316 nan 8.360 nan 0.000 0.478 335 K N -0.046 120.443 120.400 0.148 0.000 2.029 335 K HA -0.083 4.238 4.320 0.001 0.000 0.205 335 K C 2.457 179.313 176.600 0.427 0.000 1.042 335 K CA 0.917 57.335 56.287 0.218 0.000 0.949 335 K CB -0.632 31.840 32.500 -0.047 0.000 0.740 335 K HN 0.194 nan 8.250 nan 0.000 0.442 336 c N 1.363 120.330 118.600 0.612 0.000 2.381 336 c HA -0.203 4.367 4.570 0.001 0.000 0.273 336 c C 2.532 176.688 174.090 0.111 0.000 1.160 336 c CA 1.510 58.003 56.329 0.272 0.000 1.817 336 c CB -0.913 41.770 42.510 0.288 0.000 2.123 336 c HN 0.392 nan 8.230 nan 0.000 0.464 337 V N 1.395 121.396 119.914 0.145 0.000 2.278 337 V HA 0.166 4.287 4.120 0.001 0.000 0.238 337 V C 2.826 178.961 176.094 0.068 0.000 1.039 337 V CA 2.356 64.701 62.300 0.075 0.000 1.017 337 V CB -1.108 30.759 31.823 0.073 0.000 0.657 337 V HN 0.660 nan 8.190 nan 0.000 0.462 338 A N -0.586 122.288 122.820 0.090 0.000 2.204 338 A HA -0.185 4.136 4.320 0.001 0.000 0.220 338 A C 2.207 179.835 177.584 0.074 0.000 1.165 338 A CA 2.289 54.370 52.037 0.074 0.000 0.671 338 A CB -0.677 18.369 19.000 0.075 0.000 0.792 338 A HN 0.633 nan 8.150 nan 0.000 0.473 339 S N -1.609 114.145 115.700 0.090 0.000 2.535 339 S HA 0.183 4.654 4.470 0.001 0.000 0.214 339 S C 0.330 174.932 174.600 0.004 0.000 0.980 339 S CA 0.474 58.713 58.200 0.064 0.000 0.907 339 S CB -0.005 63.257 63.200 0.103 0.000 0.790 339 S HN 0.631 nan 8.310 nan 0.000 0.510 340 D N -0.841 119.555 120.400 -0.006 0.000 3.006 340 D HA -0.144 4.497 4.640 0.001 0.000 0.205 340 D C 0.880 177.138 176.300 -0.070 0.000 1.075 340 D CA 1.437 55.419 54.000 -0.029 0.000 1.000 340 D CB -1.257 39.530 40.800 -0.021 0.000 1.097 340 D HN 0.561 nan 8.370 nan 0.000 0.426 341 G N -0.771 107.962 108.800 -0.113 0.000 2.799 341 G HA2 -0.264 3.697 3.960 0.001 0.000 0.200 341 G HA3 -0.264 3.697 3.960 0.001 0.000 0.200 341 G C -0.071 174.655 174.900 -0.290 0.000 1.206 341 G CA -0.127 44.860 45.100 -0.188 0.000 0.827 341 G HN 0.371 nan 8.290 nan 0.000 0.511 342 K N 1.651 121.929 120.400 -0.204 0.000 2.511 342 K HA 0.226 4.547 4.320 0.001 0.000 0.277 342 K C 0.074 176.556 176.600 -0.196 0.000 1.025 342 K CA 0.194 56.376 56.287 -0.176 0.000 1.112 342 K CB 0.036 32.511 32.500 -0.042 0.000 0.859 342 K HN 0.471 nan 8.250 nan 0.000 0.485 343 Y N 2.419 122.616 120.300 -0.172 0.000 2.607 343 Y HA 0.001 4.552 4.550 0.001 0.000 0.348 343 Y C 0.635 176.421 175.900 -0.190 0.000 1.261 343 Y CA -0.652 57.246 58.100 -0.336 0.000 1.480 343 Y CB -0.053 38.319 38.460 -0.145 0.000 1.358 343 Y HN 0.307 nan 8.280 nan 0.000 0.630 344 F N -0.616 119.451 119.950 0.196 0.000 2.410 344 F HA 0.696 5.224 4.527 0.001 0.000 0.349 344 F C 0.021 175.865 175.800 0.074 0.000 1.117 344 F CA -2.198 55.864 58.000 0.103 0.000 1.104 344 F CB 0.087 39.121 39.000 0.056 0.000 1.122 344 F HN 0.627 nan 8.300 nan 0.000 0.483 345 E N 0.000 120.362 120.200 0.270 0.000 2.725 345 E HA 0.000 4.351 4.350 0.001 0.000 0.291 345 E CA 0.000 56.491 56.400 0.152 0.000 0.976 345 E CB 0.000 29.765 29.700 0.108 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440