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 3gni_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFPFGKSHKS PADIVKNLKE SMAVLEKQDI SDKKAEKATE EVSKNLVAMK DATA SEQUENCE EILYGTNEKE PQTEAVAQLA QELYNSGLLS TLVADLQLID FEGKKDVAQI DATA SEQUENCE FNNILRRQIG TRTPTVEYIC TQQNILFMLL KGYESPEIAL NCGIMLRECI DATA SEQUENCE RHEPLAKIIL WSEQFYDFFR YVEMSTFDIA SDAFATFKDL LTRHKLLSAE DATA SEQUENCE FLEQHYDRFF SEYEKLLHSE NYVTKRQSLK LLGELLLDRH NFTIMTKYIS DATA SEQUENCE KPENLKLMMN LLRDKSRNIQ FEAFHVFKVF VANPNKTQPI LDILLKNQAK DATA SEQUENCE LIEFLSKFQN DRTEDEQFND EKTYLVKQIR DLKRP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.342 177.300 0.070 0.000 1.155 2 P CA 0.000 63.149 63.100 0.082 0.000 0.800 2 P CB 0.000 31.734 31.700 0.057 0.000 0.726 3 F N 5.254 125.183 119.950 -0.035 0.000 2.541 3 F HA 0.337 4.792 4.527 -0.120 0.000 0.378 3 F C -1.362 174.279 175.800 -0.265 0.000 1.068 3 F CA -1.054 56.832 58.000 -0.190 0.000 1.199 3 F CB 0.843 39.673 39.000 -0.284 0.000 1.091 3 F HN 0.094 nan 8.300 nan 0.000 0.555 4 P HA 0.105 nan 4.420 nan 0.000 0.238 4 P C -0.787 176.270 177.300 -0.404 0.000 1.794 4 P CA -0.012 62.836 63.100 -0.420 0.000 1.088 4 P CB -0.505 30.957 31.700 -0.396 0.000 1.923 5 F N 1.197 121.146 119.950 -0.001 0.000 2.485 5 F HA 0.348 4.803 4.527 -0.120 0.000 0.327 5 F C 1.962 177.776 175.800 0.022 0.000 1.203 5 F CA 0.529 58.574 58.000 0.075 0.000 1.295 5 F CB 0.124 39.209 39.000 0.142 0.000 1.191 5 F HN 0.188 nan 8.300 nan 0.000 0.588 6 G N 0.752 109.700 108.800 0.248 0.000 2.539 6 G HA2 0.299 4.187 3.960 -0.120 0.000 0.258 6 G HA3 0.299 4.187 3.960 -0.120 0.000 0.258 6 G C -0.956 174.020 174.900 0.127 0.000 1.202 6 G CA -0.761 44.422 45.100 0.138 0.000 0.851 6 G HN 0.491 nan 8.290 nan 0.000 0.556 7 K N 0.909 121.361 120.400 0.086 0.000 2.240 7 K HA 0.314 4.563 4.320 -0.120 0.000 0.271 7 K C -0.294 176.349 176.600 0.071 0.000 1.018 7 K CA -0.196 56.135 56.287 0.073 0.000 0.874 7 K CB 1.353 33.891 32.500 0.063 0.000 1.098 7 K HN 0.362 nan 8.250 nan 0.000 0.458 8 S N 2.032 117.768 115.700 0.060 0.000 2.513 8 S HA 0.036 4.434 4.470 -0.120 0.000 0.276 8 S C -0.395 174.250 174.600 0.074 0.000 1.254 8 S CA -0.487 57.751 58.200 0.063 0.000 1.053 8 S CB 0.169 63.389 63.200 0.033 0.000 0.958 8 S HN 0.527 nan 8.310 nan 0.000 0.491 9 H N 3.217 122.293 119.070 0.010 0.000 2.928 9 H HA 0.310 4.795 4.556 -0.120 0.000 0.338 9 H C -0.366 174.963 175.328 0.001 0.000 1.047 9 H CA 0.635 56.687 56.048 0.006 0.000 1.435 9 H CB 0.282 30.047 29.762 0.005 0.000 1.428 9 H HN 0.399 nan 8.280 nan 0.000 0.590 10 K N 3.035 123.146 120.400 -0.481 0.000 2.427 10 K HA 0.288 4.537 4.320 -0.120 0.000 0.252 10 K C -0.643 175.711 176.600 -0.410 0.000 0.931 10 K CA -0.904 55.118 56.287 -0.442 0.000 0.793 10 K CB 1.867 34.263 32.500 -0.173 0.000 1.211 10 K HN 0.834 nan 8.250 nan 0.000 0.426 11 S N 1.507 117.015 115.700 -0.321 0.000 2.573 11 S HA 0.105 4.503 4.470 -0.120 0.000 0.277 11 S C -1.842 172.712 174.600 -0.077 0.000 1.346 11 S CA -0.822 57.294 58.200 -0.139 0.000 1.034 11 S CB 0.612 63.755 63.200 -0.095 0.000 0.879 11 S HN 0.350 nan 8.310 nan 0.000 0.528 12 P HA -0.117 nan 4.420 nan 0.000 0.216 12 P C 1.609 178.878 177.300 -0.052 0.000 1.150 12 P CA 2.005 65.079 63.100 -0.043 0.000 0.843 12 P CB -0.251 31.423 31.700 -0.043 0.000 0.787 13 A N -0.209 122.581 122.820 -0.050 0.000 1.877 13 A HA -0.224 4.024 4.320 -0.120 0.000 0.216 13 A C 1.982 179.539 177.584 -0.045 0.000 1.186 13 A CA 2.206 54.215 52.037 -0.046 0.000 0.620 13 A CB -1.438 17.539 19.000 -0.038 0.000 0.822 13 A HN 0.096 nan 8.150 nan 0.000 0.443 14 D N -0.253 120.115 120.400 -0.054 0.000 2.183 14 D HA -0.040 4.528 4.640 -0.120 0.000 0.203 14 D C 1.791 178.062 176.300 -0.048 0.000 0.969 14 D CA 0.800 54.768 54.000 -0.053 0.000 0.842 14 D CB -0.265 40.493 40.800 -0.070 0.000 0.957 14 D HN 0.529 nan 8.370 nan 0.000 0.484 15 I N 0.013 120.553 120.570 -0.051 0.000 2.202 15 I HA -0.211 3.887 4.170 -0.120 0.000 0.242 15 I C 2.344 178.441 176.117 -0.033 0.000 1.091 15 I CA 0.549 61.825 61.300 -0.039 0.000 1.368 15 I CB -0.138 37.841 38.000 -0.036 0.000 1.058 15 I HN -0.109 nan 8.210 nan 0.000 0.410 16 V N 0.922 120.813 119.914 -0.039 0.000 2.295 16 V HA -0.326 3.723 4.120 -0.120 0.000 0.246 16 V C 2.547 178.626 176.094 -0.025 0.000 1.049 16 V CA 1.981 64.260 62.300 -0.036 0.000 1.024 16 V CB -0.590 31.203 31.823 -0.050 0.000 0.648 16 V HN 0.374 nan 8.190 nan 0.000 0.447 17 K N 0.181 120.565 120.400 -0.026 0.000 2.009 17 K HA -0.230 4.018 4.320 -0.120 0.000 0.210 17 K C 2.005 178.595 176.600 -0.017 0.000 1.049 17 K CA 2.229 58.504 56.287 -0.020 0.000 0.929 17 K CB -0.321 32.165 32.500 -0.023 0.000 0.714 17 K HN 0.579 nan 8.250 nan 0.000 0.440 18 N N 0.203 118.890 118.700 -0.021 0.000 2.061 18 N HA -0.213 4.456 4.740 -0.120 0.000 0.193 18 N C 1.712 177.215 175.510 -0.012 0.000 1.030 18 N CA 1.160 54.199 53.050 -0.018 0.000 0.856 18 N CB -0.123 38.351 38.487 -0.022 0.000 1.023 18 N HN 0.064 nan 8.380 nan 0.000 0.424 19 L N 2.075 123.291 121.223 -0.011 0.000 2.056 19 L HA -0.095 4.173 4.340 -0.120 0.000 0.207 19 L C 2.134 179.003 176.870 -0.001 0.000 1.078 19 L CA 1.667 56.504 54.840 -0.005 0.000 0.749 19 L CB -0.575 41.481 42.059 -0.006 0.000 0.901 19 L HN 0.011 nan 8.230 nan 0.000 0.433 20 K N -0.491 119.908 120.400 -0.002 0.000 2.044 20 K HA -0.231 4.017 4.320 -0.120 0.000 0.210 20 K C 1.979 178.581 176.600 0.004 0.000 1.049 20 K CA 2.093 58.382 56.287 0.004 0.000 0.927 20 K CB -0.077 32.425 32.500 0.003 0.000 0.713 20 K HN 0.472 nan 8.250 nan 0.000 0.443 21 E N -0.413 119.786 120.200 -0.001 0.000 2.106 21 E HA -0.114 4.165 4.350 -0.120 0.000 0.192 21 E C 2.073 178.673 176.600 -0.001 0.000 0.984 21 E CA 1.010 57.409 56.400 -0.001 0.000 0.806 21 E CB 0.090 29.788 29.700 -0.005 0.000 0.750 21 E HN 0.175 nan 8.360 nan 0.000 0.458 22 S N 0.299 115.998 115.700 -0.001 0.000 2.387 22 S HA -0.074 4.324 4.470 -0.120 0.000 0.226 22 S C 1.884 176.485 174.600 0.003 0.000 1.026 22 S CA 0.698 58.898 58.200 -0.000 0.000 0.972 22 S CB 0.023 63.222 63.200 -0.002 0.000 0.814 22 S HN 0.194 nan 8.310 nan 0.000 0.477 23 M N 1.455 121.058 119.600 0.005 0.000 2.108 23 M HA -0.042 4.366 4.480 -0.120 0.000 0.261 23 M C 2.479 178.784 176.300 0.009 0.000 1.066 23 M CA 1.420 56.725 55.300 0.008 0.000 1.107 23 M CB -1.723 30.884 32.600 0.012 0.000 1.356 23 M HN 0.363 nan 8.290 nan 0.000 0.406 24 A N -0.172 122.653 122.820 0.008 0.000 1.948 24 A HA -0.109 4.139 4.320 -0.120 0.000 0.220 24 A C 2.457 180.045 177.584 0.007 0.000 1.177 24 A CA 1.934 53.976 52.037 0.009 0.000 0.636 24 A CB -0.985 18.020 19.000 0.008 0.000 0.815 24 A HN 0.319 nan 8.150 nan 0.000 0.449 25 V N 0.058 119.975 119.914 0.005 0.000 2.307 25 V HA -0.235 3.813 4.120 -0.120 0.000 0.245 25 V C 2.512 178.609 176.094 0.005 0.000 1.045 25 V CA 1.817 64.119 62.300 0.004 0.000 1.024 25 V CB -0.738 31.086 31.823 0.002 0.000 0.651 25 V HN 0.583 nan 8.190 nan 0.000 0.449 26 L N -0.117 121.109 121.223 0.005 0.000 2.187 26 L HA -0.212 4.056 4.340 -0.120 0.000 0.213 26 L C 2.533 179.407 176.870 0.006 0.000 1.100 26 L CA 1.624 56.467 54.840 0.006 0.000 0.765 26 L CB -0.646 41.416 42.059 0.006 0.000 0.904 26 L HN 0.478 nan 8.230 nan 0.000 0.437 27 E N -0.092 120.112 120.200 0.007 0.000 2.208 27 E HA -0.078 4.201 4.350 -0.120 0.000 0.193 27 E C 0.465 177.070 176.600 0.008 0.000 0.988 27 E CA 0.408 56.812 56.400 0.008 0.000 0.828 27 E CB 0.116 29.822 29.700 0.010 0.000 0.763 27 E HN 0.417 nan 8.360 nan 0.000 0.478 28 K N 1.374 121.778 120.400 0.007 0.000 2.350 28 K HA 0.068 4.316 4.320 -0.120 0.000 0.279 28 K C 0.871 177.475 176.600 0.006 0.000 1.027 28 K CA -0.006 56.285 56.287 0.006 0.000 0.969 28 K CB 0.906 33.409 32.500 0.005 0.000 0.954 28 K HN 0.054 nan 8.250 nan 0.000 0.474 29 Q N 0.889 120.693 119.800 0.006 0.000 2.096 29 Q HA -0.095 4.174 4.340 -0.120 0.000 0.197 29 Q C 0.133 176.136 176.000 0.005 0.000 0.964 29 Q CA 0.980 56.786 55.803 0.006 0.000 0.838 29 Q CB 0.353 29.094 28.738 0.006 0.000 0.906 29 Q HN 0.526 nan 8.270 nan 0.000 0.444 30 D N 1.225 121.628 120.400 0.005 0.000 2.741 30 D HA 0.172 4.740 4.640 -0.120 0.000 0.233 30 D C -0.698 175.604 176.300 0.003 0.000 1.160 30 D CA 0.036 54.038 54.000 0.004 0.000 1.003 30 D CB -0.341 40.462 40.800 0.004 0.000 1.064 30 D HN 0.236 nan 8.370 nan 0.000 0.503 31 I N -1.834 118.738 120.570 0.003 0.000 2.865 31 I HA 0.423 4.521 4.170 -0.120 0.000 0.302 31 I C 0.320 176.439 176.117 0.002 0.000 1.140 31 I CA -1.080 60.222 61.300 0.002 0.000 1.021 31 I CB 1.927 39.928 38.000 0.002 0.000 1.233 31 I HN -0.129 nan 8.210 nan 0.000 0.427 32 S N 1.832 117.533 115.700 0.002 0.000 2.576 32 S HA 0.079 4.478 4.470 -0.120 0.000 0.272 32 S C 0.537 175.138 174.600 0.002 0.000 1.352 32 S CA -0.097 58.104 58.200 0.002 0.000 1.021 32 S CB 0.723 63.923 63.200 0.001 0.000 0.887 32 S HN 0.738 nan 8.310 nan 0.000 0.542 33 D N 1.221 121.623 120.400 0.003 0.000 2.149 33 D HA -0.095 4.473 4.640 -0.120 0.000 0.198 33 D C 1.706 178.008 176.300 0.004 0.000 0.990 33 D CA 1.156 55.158 54.000 0.004 0.000 0.839 33 D CB -0.081 40.722 40.800 0.004 0.000 0.948 33 D HN 0.454 nan 8.370 nan 0.000 0.460 34 K N 0.966 121.367 120.400 0.002 0.000 2.057 34 K HA -0.065 4.183 4.320 -0.120 0.000 0.206 34 K C 2.025 178.625 176.600 0.000 0.000 1.050 34 K CA 0.514 56.802 56.287 0.001 0.000 0.935 34 K CB -0.295 32.205 32.500 -0.000 0.000 0.715 34 K HN 0.129 nan 8.250 nan 0.000 0.439 35 K N 0.479 120.878 120.400 -0.000 0.000 2.097 35 K HA -0.083 4.166 4.320 -0.120 0.000 0.206 35 K C 1.986 178.586 176.600 0.001 0.000 1.049 35 K CA 1.241 57.527 56.287 -0.001 0.000 0.933 35 K CB -0.030 32.470 32.500 -0.001 0.000 0.717 35 K HN 0.095 nan 8.250 nan 0.000 0.442 36 A N 0.981 123.802 122.820 0.002 0.000 1.898 36 A HA -0.195 4.053 4.320 -0.120 0.000 0.216 36 A C 1.982 179.570 177.584 0.005 0.000 1.181 36 A CA 1.595 53.634 52.037 0.004 0.000 0.620 36 A CB -0.468 18.536 19.000 0.005 0.000 0.819 36 A HN 0.485 nan 8.150 nan 0.000 0.442 37 E N -0.103 120.101 120.200 0.006 0.000 2.051 37 E HA -0.245 4.034 4.350 -0.120 0.000 0.192 37 E C 2.091 178.695 176.600 0.006 0.000 0.991 37 E CA 1.513 57.918 56.400 0.007 0.000 0.799 37 E CB -0.142 29.562 29.700 0.008 0.000 0.748 37 E HN 0.607 nan 8.360 nan 0.000 0.449 38 K N 0.039 120.440 120.400 0.002 0.000 2.032 38 K HA -0.181 4.067 4.320 -0.120 0.000 0.209 38 K C 2.031 178.631 176.600 -0.001 0.000 1.048 38 K CA 1.371 57.657 56.287 -0.002 0.000 0.927 38 K CB -0.205 32.292 32.500 -0.006 0.000 0.712 38 K HN 0.151 nan 8.250 nan 0.000 0.441 39 A N 0.323 123.143 122.820 0.000 0.000 1.930 39 A HA -0.115 4.133 4.320 -0.120 0.000 0.217 39 A C 2.176 179.763 177.584 0.004 0.000 1.175 39 A CA 2.024 54.061 52.037 0.001 0.000 0.627 39 A CB -0.905 18.096 19.000 0.001 0.000 0.815 39 A HN 0.425 nan 8.150 nan 0.000 0.443 40 T N -0.117 114.441 114.554 0.007 0.000 2.684 40 T HA -0.135 4.143 4.350 -0.120 0.000 0.267 40 T C 1.902 176.609 174.700 0.012 0.000 1.036 40 T CA 1.619 63.725 62.100 0.011 0.000 1.148 40 T CB -0.238 68.638 68.868 0.014 0.000 0.863 40 T HN 0.445 nan 8.240 nan 0.000 0.436 41 E N 0.991 121.198 120.200 0.012 0.000 2.077 41 E HA -0.110 4.168 4.350 -0.120 0.000 0.193 41 E C 2.252 178.857 176.600 0.009 0.000 0.989 41 E CA 1.146 57.554 56.400 0.013 0.000 0.800 41 E CB -0.217 29.490 29.700 0.012 0.000 0.746 41 E HN 0.616 nan 8.360 nan 0.000 0.452 42 E N 0.061 120.263 120.200 0.003 0.000 2.047 42 E HA -0.106 4.173 4.350 -0.120 0.000 0.191 42 E C 2.246 178.847 176.600 0.002 0.000 0.987 42 E CA 0.911 57.310 56.400 -0.001 0.000 0.799 42 E CB 0.040 29.736 29.700 -0.006 0.000 0.752 42 E HN -0.016 nan 8.360 nan 0.000 0.449 43 V N 1.060 120.976 119.914 0.003 0.000 2.252 43 V HA -0.337 3.712 4.120 -0.120 0.000 0.249 43 V C 2.479 178.577 176.094 0.006 0.000 1.056 43 V CA 2.115 64.418 62.300 0.004 0.000 1.022 43 V CB -0.763 31.062 31.823 0.005 0.000 0.641 43 V HN 0.347 nan 8.190 nan 0.000 0.445 44 S N -0.430 115.276 115.700 0.010 0.000 2.372 44 S HA -0.324 4.074 4.470 -0.120 0.000 0.227 44 S C 2.045 176.653 174.600 0.014 0.000 1.044 44 S CA 2.320 60.529 58.200 0.014 0.000 1.050 44 S CB -0.324 62.889 63.200 0.021 0.000 0.901 44 S HN 0.664 nan 8.310 nan 0.000 0.447 45 K N 0.550 120.958 120.400 0.013 0.000 2.103 45 K HA 0.053 4.302 4.320 -0.120 0.000 0.204 45 K C 2.189 178.796 176.600 0.011 0.000 1.052 45 K CA 1.215 57.511 56.287 0.014 0.000 0.945 45 K CB -0.246 32.262 32.500 0.013 0.000 0.722 45 K HN 0.373 nan 8.250 nan 0.000 0.443 46 N N 1.261 119.964 118.700 0.006 0.000 2.120 46 N HA -0.119 4.549 4.740 -0.120 0.000 0.188 46 N C 1.891 177.405 175.510 0.006 0.000 1.024 46 N CA 1.057 54.108 53.050 0.002 0.000 0.852 46 N CB -0.201 38.285 38.487 -0.003 0.000 1.003 46 N HN 0.125 nan 8.380 nan 0.000 0.424 47 L N 0.513 121.741 121.223 0.008 0.000 2.046 47 L HA -0.114 4.155 4.340 -0.120 0.000 0.208 47 L C 2.305 179.185 176.870 0.016 0.000 1.077 47 L CA 0.725 55.572 54.840 0.012 0.000 0.747 47 L CB -0.479 41.584 42.059 0.007 0.000 0.896 47 L HN -0.044 nan 8.230 nan 0.000 0.432 48 V N 0.172 120.094 119.914 0.014 0.000 2.332 48 V HA -0.327 3.722 4.120 -0.120 0.000 0.248 48 V C 2.763 178.873 176.094 0.025 0.000 1.055 48 V CA 1.897 64.207 62.300 0.016 0.000 1.038 48 V CB -0.866 30.967 31.823 0.017 0.000 0.651 48 V HN 0.501 nan 8.190 nan 0.000 0.450 49 A N -0.837 121.998 122.820 0.024 0.000 1.902 49 A HA -0.232 4.016 4.320 -0.120 0.000 0.217 49 A C 2.251 179.854 177.584 0.031 0.000 1.181 49 A CA 2.197 54.251 52.037 0.028 0.000 0.623 49 A CB -0.434 18.577 19.000 0.019 0.000 0.818 49 A HN 0.490 nan 8.150 nan 0.000 0.443 50 M N -1.064 118.551 119.600 0.025 0.000 2.099 50 M HA -0.134 4.274 4.480 -0.120 0.000 0.262 50 M C 2.342 178.679 176.300 0.061 0.000 1.067 50 M CA 1.702 57.018 55.300 0.025 0.000 1.124 50 M CB -0.415 32.194 32.600 0.015 0.000 1.353 50 M HN 0.393 nan 8.290 nan 0.000 0.410 51 K N 0.768 121.217 120.400 0.083 0.000 2.059 51 K HA -0.222 4.026 4.320 -0.120 0.000 0.212 51 K C 1.632 178.341 176.600 0.182 0.000 1.050 51 K CA 1.793 58.171 56.287 0.151 0.000 0.927 51 K CB -0.111 32.425 32.500 0.059 0.000 0.714 51 K HN 0.432 nan 8.250 nan 0.000 0.447 52 E N 0.071 120.331 120.200 0.100 0.000 2.204 52 E HA -0.128 4.150 4.350 -0.120 0.000 0.194 52 E C 2.056 178.704 176.600 0.080 0.000 0.989 52 E CA 0.764 57.218 56.400 0.091 0.000 0.824 52 E CB -0.033 29.702 29.700 0.058 0.000 0.756 52 E HN 0.352 nan 8.360 nan 0.000 0.477 53 I N 0.749 121.354 120.570 0.060 0.000 2.315 53 I HA -0.266 3.832 4.170 -0.120 0.000 0.248 53 I C 2.112 178.234 176.117 0.008 0.000 1.117 53 I CA 1.025 62.343 61.300 0.029 0.000 1.404 53 I CB -0.009 37.998 38.000 0.012 0.000 1.071 53 I HN 0.103 nan 8.210 nan 0.000 0.419 54 L N -1.483 119.752 121.223 0.020 0.000 2.202 54 L HA -0.089 4.179 4.340 -0.120 0.000 0.205 54 L C 1.962 178.716 176.870 -0.193 0.000 1.083 54 L CA 0.971 55.754 54.840 -0.095 0.000 0.790 54 L CB -0.354 41.635 42.059 -0.117 0.000 0.942 54 L HN 0.159 nan 8.230 nan 0.000 0.452 55 Y N -0.186 120.110 120.300 -0.006 0.000 2.497 55 Y HA 0.328 4.803 4.550 -0.126 0.000 0.265 55 Y C 1.676 177.575 175.900 -0.001 0.000 1.111 55 Y CA 0.332 58.431 58.100 -0.002 0.000 1.288 55 Y CB -0.024 38.438 38.460 0.002 0.000 1.082 55 Y HN 0.200 nan 8.280 nan 0.000 0.536 56 G N 0.620 109.496 108.800 0.127 0.000 2.562 56 G HA2 -0.192 3.696 3.960 -0.120 0.000 0.250 56 G HA3 -0.192 3.696 3.960 -0.120 0.000 0.250 56 G C 0.086 175.035 174.900 0.082 0.000 1.269 56 G CA 0.050 45.196 45.100 0.077 0.000 0.919 56 G HN 0.517 nan 8.290 nan 0.000 0.574 57 T N -4.034 110.553 114.554 0.054 0.000 2.645 57 T HA 0.593 4.871 4.350 -0.120 0.000 0.273 57 T C 0.880 175.600 174.700 0.033 0.000 0.960 57 T CA 0.526 62.650 62.100 0.041 0.000 1.051 57 T CB 1.538 70.423 68.868 0.028 0.000 1.366 57 T HN 0.808 nan 8.240 nan 0.000 0.536 58 N N 0.018 118.732 118.700 0.022 0.000 2.459 58 N HA -0.016 4.652 4.740 -0.120 0.000 0.181 58 N C 1.415 176.933 175.510 0.014 0.000 1.046 58 N CA 0.853 53.913 53.050 0.017 0.000 0.904 58 N CB 0.057 38.551 38.487 0.011 0.000 0.964 58 N HN 0.493 nan 8.380 nan 0.000 0.444 59 E N -0.688 119.520 120.200 0.013 0.000 2.290 59 E HA 0.137 4.415 4.350 -0.120 0.000 0.199 59 E C -0.097 176.507 176.600 0.008 0.000 0.912 59 E CA 0.580 56.985 56.400 0.008 0.000 0.924 59 E CB 0.455 30.158 29.700 0.005 0.000 0.901 59 E HN 0.112 nan 8.360 nan 0.000 0.487 60 K N 1.810 122.217 120.400 0.011 0.000 2.270 60 K HA 0.267 4.515 4.320 -0.120 0.000 0.255 60 K C -0.063 176.547 176.600 0.016 0.000 0.936 60 K CA -0.397 55.895 56.287 0.009 0.000 0.809 60 K CB 2.324 34.827 32.500 0.005 0.000 1.131 60 K HN 0.078 nan 8.250 nan 0.000 0.427 61 E N 2.745 122.951 120.200 0.010 0.000 2.283 61 E HA 0.373 4.651 4.350 -0.120 0.000 0.267 61 E C -2.175 174.427 176.600 0.003 0.000 1.045 61 E CA -1.813 54.594 56.400 0.011 0.000 0.884 61 E CB 0.380 30.083 29.700 0.005 0.000 1.106 61 E HN 0.148 nan 8.360 nan 0.000 0.408 62 P HA -0.034 nan 4.420 nan 0.000 0.268 62 P C -1.137 176.150 177.300 -0.023 0.000 1.204 62 P CA 0.094 63.183 63.100 -0.017 0.000 0.768 62 P CB 0.497 32.170 31.700 -0.045 0.000 0.842 63 Q N 0.577 120.365 119.800 -0.021 0.000 2.271 63 Q HA 0.287 4.555 4.340 -0.120 0.000 0.258 63 Q C 1.103 177.087 176.000 -0.027 0.000 0.936 63 Q CA -0.730 55.060 55.803 -0.021 0.000 0.909 63 Q CB 0.979 29.707 28.738 -0.017 0.000 1.253 63 Q HN 0.500 nan 8.270 nan 0.000 0.440 64 T N -0.209 114.329 114.554 -0.028 0.000 2.759 64 T HA -0.230 4.048 4.350 -0.120 0.000 0.269 64 T C 1.243 175.924 174.700 -0.031 0.000 1.042 64 T CA 1.709 63.790 62.100 -0.032 0.000 1.140 64 T CB -0.160 68.692 68.868 -0.027 0.000 0.864 64 T HN 0.696 nan 8.240 nan 0.000 0.455 65 E N 1.358 121.544 120.200 -0.023 0.000 2.038 65 E HA -0.078 4.200 4.350 -0.120 0.000 0.195 65 E C 2.734 179.321 176.600 -0.023 0.000 1.000 65 E CA 1.195 57.583 56.400 -0.020 0.000 0.803 65 E CB -0.449 29.244 29.700 -0.012 0.000 0.750 65 E HN 0.705 nan 8.360 nan 0.000 0.448 66 A N 0.920 123.729 122.820 -0.018 0.000 1.908 66 A HA -0.164 4.084 4.320 -0.120 0.000 0.218 66 A C 2.502 180.062 177.584 -0.040 0.000 1.181 66 A CA 1.388 53.415 52.037 -0.017 0.000 0.627 66 A CB -0.696 18.303 19.000 -0.001 0.000 0.818 66 A HN 0.129 nan 8.150 nan 0.000 0.445 67 V N -0.306 119.578 119.914 -0.051 0.000 2.343 67 V HA -0.225 3.824 4.120 -0.120 0.000 0.247 67 V C 3.021 179.059 176.094 -0.095 0.000 1.051 67 V CA 1.944 64.198 62.300 -0.077 0.000 1.036 67 V CB -1.188 30.587 31.823 -0.080 0.000 0.654 67 V HN 0.618 nan 8.190 nan 0.000 0.451 68 A N -0.999 121.777 122.820 -0.073 0.000 1.930 68 A HA -0.234 4.014 4.320 -0.120 0.000 0.217 68 A C 2.184 179.718 177.584 -0.083 0.000 1.175 68 A CA 1.614 53.608 52.037 -0.072 0.000 0.627 68 A CB -0.414 18.561 19.000 -0.042 0.000 0.815 68 A HN 0.602 nan 8.150 nan 0.000 0.443 69 Q N -1.096 118.663 119.800 -0.068 0.000 2.084 69 Q HA -0.163 4.105 4.340 -0.120 0.000 0.202 69 Q C 2.091 178.029 176.000 -0.104 0.000 0.978 69 Q CA 1.488 57.250 55.803 -0.068 0.000 0.844 69 Q CB -0.313 28.398 28.738 -0.044 0.000 0.898 69 Q HN 0.573 nan 8.270 nan 0.000 0.426 70 L N 0.647 121.801 121.223 -0.116 0.000 1.994 70 L HA -0.123 4.145 4.340 -0.120 0.000 0.208 70 L C 2.176 178.893 176.870 -0.254 0.000 1.071 70 L CA 2.209 56.960 54.840 -0.147 0.000 0.745 70 L CB -1.006 40.982 42.059 -0.118 0.000 0.892 70 L HN 0.134 nan 8.230 nan 0.000 0.431 71 A N -0.978 121.650 122.820 -0.319 0.000 1.883 71 A HA -0.323 3.925 4.320 -0.120 0.000 0.217 71 A C 2.274 179.373 177.584 -0.808 0.000 1.186 71 A CA 2.002 53.672 52.037 -0.612 0.000 0.624 71 A CB -0.859 17.843 19.000 -0.496 0.000 0.822 71 A HN 0.616 nan 8.150 nan 0.000 0.444 72 Q N -0.317 119.252 119.800 -0.384 0.000 2.045 72 Q HA -0.221 4.048 4.340 -0.120 0.000 0.206 72 Q C 1.977 177.873 176.000 -0.173 0.000 0.991 72 Q CA 2.256 57.951 55.803 -0.179 0.000 0.851 72 Q CB -0.276 28.424 28.738 -0.064 0.000 0.911 72 Q HN 0.633 nan 8.270 nan 0.000 0.418 73 E N 0.019 120.117 120.200 -0.170 0.000 2.085 73 E HA -0.174 4.105 4.350 -0.120 0.000 0.194 73 E C 2.152 178.661 176.600 -0.150 0.000 0.994 73 E CA 1.125 57.452 56.400 -0.122 0.000 0.801 73 E CB -0.362 29.277 29.700 -0.101 0.000 0.743 73 E HN 0.436 nan 8.360 nan 0.000 0.453 74 L N 0.094 121.160 121.223 -0.261 0.000 2.042 74 L HA -0.235 4.033 4.340 -0.120 0.000 0.210 74 L C 2.534 179.253 176.870 -0.251 0.000 1.076 74 L CA 1.271 55.947 54.840 -0.274 0.000 0.749 74 L CB -0.438 41.395 42.059 -0.375 0.000 0.893 74 L HN 0.162 nan 8.230 nan 0.000 0.432 75 Y N -0.406 119.717 120.300 -0.295 0.000 2.200 75 Y HA -0.157 4.315 4.550 -0.130 0.000 0.290 75 Y C 2.479 178.284 175.900 -0.158 0.000 1.137 75 Y CA 0.721 58.554 58.100 -0.446 0.000 1.163 75 Y CB -0.910 37.312 38.460 -0.396 0.000 0.988 75 Y HN 0.248 nan 8.280 nan 0.000 0.518 76 N N -0.449 118.291 118.700 0.066 0.000 2.331 76 N HA -0.114 4.554 4.740 -0.120 0.000 0.180 76 N C 1.836 177.384 175.510 0.063 0.000 1.019 76 N CA 1.428 54.520 53.050 0.071 0.000 0.881 76 N CB -0.481 38.029 38.487 0.039 0.000 0.972 76 N HN 0.402 nan 8.380 nan 0.000 0.435 77 S N -1.383 114.338 115.700 0.034 0.000 2.501 77 S HA 0.219 4.617 4.470 -0.120 0.000 0.220 77 S C 1.520 176.162 174.600 0.070 0.000 0.997 77 S CA 0.447 58.669 58.200 0.036 0.000 0.919 77 S CB -0.008 63.195 63.200 0.005 0.000 0.778 77 S HN 0.361 nan 8.310 nan 0.000 0.523 78 G N 0.957 109.825 108.800 0.113 0.000 2.160 78 G HA2 -0.233 3.655 3.960 -0.120 0.000 0.251 78 G HA3 -0.233 3.655 3.960 -0.120 0.000 0.251 78 G C 0.401 175.385 174.900 0.141 0.000 1.008 78 G CA 0.423 45.633 45.100 0.183 0.000 0.724 78 G HN 0.501 nan 8.290 nan 0.000 0.514 79 L N -0.519 120.754 121.223 0.083 0.000 2.217 79 L HA 0.293 4.561 4.340 -0.120 0.000 0.211 79 L C 2.591 179.520 176.870 0.099 0.000 1.107 79 L CA 1.457 56.335 54.840 0.064 0.000 0.783 79 L CB -0.353 41.717 42.059 0.019 0.000 0.919 79 L HN 0.276 nan 8.230 nan 0.000 0.442 80 L N -1.225 120.070 121.223 0.121 0.000 2.127 80 L HA -0.166 4.103 4.340 -0.120 0.000 0.211 80 L C 2.721 179.768 176.870 0.295 0.000 1.089 80 L CA 1.800 56.771 54.840 0.218 0.000 0.757 80 L CB -1.349 40.817 42.059 0.178 0.000 0.899 80 L HN 0.361 nan 8.230 nan 0.000 0.434 81 S N -1.826 114.026 115.700 0.253 0.000 2.362 81 S HA -0.128 4.271 4.470 -0.120 0.000 0.221 81 S C 1.953 176.626 174.600 0.122 0.000 1.032 81 S CA 1.499 59.814 58.200 0.192 0.000 0.973 81 S CB -0.079 63.225 63.200 0.172 0.000 0.849 81 S HN 0.481 nan 8.310 nan 0.000 0.465 82 T N 2.923 117.540 114.554 0.105 0.000 2.788 82 T HA 0.023 4.301 4.350 -0.120 0.000 0.268 82 T C 1.701 176.432 174.700 0.051 0.000 1.044 82 T CA 1.351 63.491 62.100 0.067 0.000 1.139 82 T CB -0.356 68.546 68.868 0.057 0.000 0.867 82 T HN 0.300 nan 8.240 nan 0.000 0.454 83 L N 0.486 121.747 121.223 0.064 0.000 2.109 83 L HA -0.034 4.234 4.340 -0.120 0.000 0.207 83 L C 2.617 179.492 176.870 0.009 0.000 1.086 83 L CA 0.685 55.549 54.840 0.041 0.000 0.760 83 L CB -0.528 41.569 42.059 0.063 0.000 0.910 83 L HN 0.146 nan 8.230 nan 0.000 0.437 84 V N 0.037 119.960 119.914 0.015 0.000 2.307 84 V HA -0.226 3.823 4.120 -0.120 0.000 0.245 84 V C 2.728 178.802 176.094 -0.034 0.000 1.045 84 V CA 1.731 64.000 62.300 -0.053 0.000 1.024 84 V CB -0.748 31.034 31.823 -0.069 0.000 0.651 84 V HN 0.454 nan 8.190 nan 0.000 0.449 85 A N -0.442 122.382 122.820 0.005 0.000 1.972 85 A HA -0.204 4.044 4.320 -0.120 0.000 0.219 85 A C 1.723 179.306 177.584 -0.001 0.000 1.169 85 A CA 1.982 54.024 52.037 0.009 0.000 0.635 85 A CB -0.339 18.679 19.000 0.029 0.000 0.810 85 A HN 0.557 nan 8.150 nan 0.000 0.446 86 D N -1.249 119.150 120.400 -0.002 0.000 2.395 86 D HA 0.123 4.692 4.640 -0.120 0.000 0.213 86 D C 1.354 177.644 176.300 -0.018 0.000 1.110 86 D CA -0.241 53.756 54.000 -0.004 0.000 0.835 86 D CB 0.330 41.133 40.800 0.005 0.000 0.965 86 D HN 0.249 nan 8.370 nan 0.000 0.505 87 L N 1.654 122.856 121.223 -0.035 0.000 2.103 87 L HA -0.254 4.015 4.340 -0.120 0.000 0.215 87 L C 2.209 179.050 176.870 -0.049 0.000 1.080 87 L CA 1.921 56.728 54.840 -0.055 0.000 0.764 87 L CB -0.522 41.483 42.059 -0.090 0.000 0.890 87 L HN 0.085 nan 8.230 nan 0.000 0.435 88 Q N -0.881 118.895 119.800 -0.040 0.000 2.291 88 Q HA -0.194 4.075 4.340 -0.120 0.000 0.206 88 Q C 1.811 177.803 176.000 -0.014 0.000 0.976 88 Q CA 1.597 57.383 55.803 -0.029 0.000 0.875 88 Q CB -0.221 28.503 28.738 -0.023 0.000 0.927 88 Q HN 0.664 nan 8.270 nan 0.000 0.450 89 L N 0.544 121.761 121.223 -0.011 0.000 2.558 89 L HA 0.241 4.509 4.340 -0.120 0.000 0.225 89 L C 0.705 177.575 176.870 0.001 0.000 1.128 89 L CA -0.159 54.680 54.840 -0.002 0.000 0.868 89 L CB 0.168 42.227 42.059 0.000 0.000 1.006 89 L HN 0.154 nan 8.230 nan 0.000 0.454 90 I N 0.281 120.847 120.570 -0.007 0.000 2.566 90 I HA 0.085 4.183 4.170 -0.120 0.000 0.303 90 I C 0.251 176.372 176.117 0.006 0.000 0.983 90 I CA -0.860 60.437 61.300 -0.005 0.000 1.235 90 I CB 1.085 39.073 38.000 -0.019 0.000 1.386 90 I HN 0.103 nan 8.210 nan 0.000 0.494 91 D N 4.034 124.447 120.400 0.022 0.000 2.362 91 D HA -0.128 4.440 4.640 -0.120 0.000 0.238 91 D C 1.026 177.370 176.300 0.074 0.000 1.212 91 D CA -0.166 53.870 54.000 0.060 0.000 0.902 91 D CB 0.789 41.629 40.800 0.066 0.000 1.180 91 D HN 0.519 nan 8.370 nan 0.000 0.445 92 F N 0.760 120.703 119.950 -0.013 0.000 2.063 92 F HA -0.262 4.202 4.527 -0.106 0.000 0.298 92 F C 2.194 177.983 175.800 -0.018 0.000 1.109 92 F CA 1.915 59.905 58.000 -0.016 0.000 1.212 92 F CB 0.100 39.093 39.000 -0.013 0.000 0.973 92 F HN 0.289 nan 8.300 nan 0.000 0.480 93 E N -0.151 120.131 120.200 0.136 0.000 2.158 93 E HA -0.026 4.253 4.350 -0.120 0.000 0.191 93 E C 2.495 179.068 176.600 -0.044 0.000 0.982 93 E CA 0.898 57.324 56.400 0.043 0.000 0.823 93 E CB -0.911 28.866 29.700 0.127 0.000 0.766 93 E HN 0.550 nan 8.360 nan 0.000 0.468 94 G N 1.725 110.510 108.800 -0.025 0.000 2.422 94 G HA2 -0.248 3.640 3.960 -0.120 0.000 0.218 94 G HA3 -0.248 3.640 3.960 -0.120 0.000 0.218 94 G C 1.635 176.491 174.900 -0.073 0.000 1.140 94 G CA 0.440 45.520 45.100 -0.035 0.000 0.775 94 G HN 0.192 nan 8.290 nan 0.000 0.545 95 K N 0.297 120.624 120.400 -0.122 0.000 2.097 95 K HA -0.052 4.197 4.320 -0.120 0.000 0.206 95 K C 2.520 179.012 176.600 -0.181 0.000 1.049 95 K CA 1.205 57.397 56.287 -0.159 0.000 0.933 95 K CB -0.089 32.282 32.500 -0.216 0.000 0.717 95 K HN 0.203 nan 8.250 nan 0.000 0.442 96 K N 0.567 120.831 120.400 -0.226 0.000 2.103 96 K HA -0.107 4.142 4.320 -0.120 0.000 0.204 96 K C 1.623 178.155 176.600 -0.112 0.000 1.052 96 K CA 1.361 57.534 56.287 -0.191 0.000 0.945 96 K CB 0.038 32.406 32.500 -0.219 0.000 0.722 96 K HN 0.076 nan 8.250 nan 0.000 0.443 97 D N 0.498 120.846 120.400 -0.086 0.000 2.117 97 D HA -0.138 4.431 4.640 -0.120 0.000 0.197 97 D C 1.918 178.215 176.300 -0.006 0.000 0.987 97 D CA 0.914 54.887 54.000 -0.044 0.000 0.829 97 D CB -0.269 40.514 40.800 -0.027 0.000 0.961 97 D HN -0.082 nan 8.370 nan 0.000 0.460 98 V N 1.529 121.433 119.914 -0.017 0.000 2.255 98 V HA -0.279 3.769 4.120 -0.120 0.000 0.247 98 V C 2.574 178.700 176.094 0.052 0.000 1.051 98 V CA 1.920 64.231 62.300 0.018 0.000 1.018 98 V CB -0.929 30.883 31.823 -0.019 0.000 0.641 98 V HN 0.199 nan 8.190 nan 0.000 0.445 99 A N -0.779 122.031 122.820 -0.017 0.000 1.892 99 A HA -0.367 3.881 4.320 -0.120 0.000 0.218 99 A C 2.161 179.806 177.584 0.103 0.000 1.188 99 A CA 2.500 54.538 52.037 0.000 0.000 0.631 99 A CB -0.615 18.345 19.000 -0.066 0.000 0.822 99 A HN 0.642 nan 8.150 nan 0.000 0.447 100 Q N -0.635 119.205 119.800 0.067 0.000 2.050 100 Q HA -0.085 4.183 4.340 -0.120 0.000 0.202 100 Q C 2.050 178.225 176.000 0.292 0.000 0.980 100 Q CA 1.662 57.539 55.803 0.123 0.000 0.840 100 Q CB -0.345 28.340 28.738 -0.089 0.000 0.898 100 Q HN 0.754 nan 8.270 nan 0.000 0.424 101 I N -0.216 120.488 120.570 0.223 0.000 2.163 101 I HA -0.296 3.802 4.170 -0.120 0.000 0.243 101 I C 2.051 178.264 176.117 0.160 0.000 1.085 101 I CA 1.239 62.654 61.300 0.192 0.000 1.347 101 I CB -0.259 37.813 38.000 0.119 0.000 1.044 101 I HN 0.175 nan 8.210 nan 0.000 0.408 102 F N 1.985 121.961 119.950 0.043 0.000 2.102 102 F HA -0.245 4.276 4.527 -0.011 0.000 0.298 102 F C 2.333 178.160 175.800 0.045 0.000 1.105 102 F CA 1.809 59.828 58.000 0.031 0.000 1.239 102 F CB -0.335 38.678 39.000 0.022 0.000 0.991 102 F HN 0.060 nan 8.300 nan 0.000 0.474 103 N N 0.488 119.385 118.700 0.328 0.000 2.149 103 N HA -0.235 4.433 4.740 -0.120 0.000 0.188 103 N C 1.771 177.348 175.510 0.112 0.000 1.019 103 N CA 1.328 54.516 53.050 0.231 0.000 0.857 103 N CB -0.834 37.788 38.487 0.225 0.000 0.997 103 N HN 0.398 nan 8.380 nan 0.000 0.426 104 N N 0.829 119.580 118.700 0.085 0.000 2.171 104 N HA -0.070 4.598 4.740 -0.120 0.000 0.184 104 N C 1.485 176.934 175.510 -0.101 0.000 1.021 104 N CA 0.657 53.668 53.050 -0.065 0.000 0.854 104 N CB 0.059 38.399 38.487 -0.244 0.000 0.994 104 N HN 0.064 nan 8.380 nan 0.000 0.426 105 I N 1.424 121.927 120.570 -0.113 0.000 2.163 105 I HA -0.233 3.865 4.170 -0.120 0.000 0.243 105 I C 2.419 178.460 176.117 -0.127 0.000 1.085 105 I CA 0.657 61.866 61.300 -0.152 0.000 1.347 105 I CB -1.169 36.694 38.000 -0.228 0.000 1.044 105 I HN 0.194 nan 8.210 nan 0.000 0.408 106 L N 1.081 122.207 121.223 -0.162 0.000 2.127 106 L HA -0.151 4.117 4.340 -0.120 0.000 0.211 106 L C 2.507 179.342 176.870 -0.059 0.000 1.089 106 L CA 1.759 56.508 54.840 -0.151 0.000 0.757 106 L CB -0.675 41.318 42.059 -0.110 0.000 0.899 106 L HN 0.152 nan 8.230 nan 0.000 0.434 107 R N -0.837 119.671 120.500 0.013 0.000 2.307 107 R HA 0.008 4.276 4.340 -0.120 0.000 0.199 107 R C 0.714 177.026 176.300 0.020 0.000 1.000 107 R CA -0.189 55.949 56.100 0.064 0.000 1.023 107 R CB -0.186 30.144 30.300 0.050 0.000 0.908 107 R HN 0.270 nan 8.270 nan 0.000 0.473 108 R N 1.920 122.408 120.500 -0.021 0.000 2.570 108 R HA -0.024 4.244 4.340 -0.120 0.000 0.277 108 R C -0.504 175.794 176.300 -0.004 0.000 1.039 108 R CA 0.629 56.715 56.100 -0.023 0.000 1.065 108 R CB 0.472 30.754 30.300 -0.030 0.000 0.964 108 R HN 0.012 nan 8.270 nan 0.000 0.428 109 Q N 5.283 125.083 119.800 -0.002 0.000 2.350 109 Q HA 0.260 4.528 4.340 -0.120 0.000 0.255 109 Q C -1.432 174.568 176.000 0.001 0.000 0.951 109 Q CA -0.486 55.321 55.803 0.006 0.000 0.751 109 Q CB 1.218 29.967 28.738 0.018 0.000 1.296 109 Q HN 0.642 nan 8.270 nan 0.000 0.453 110 I N 4.558 125.128 120.570 0.001 0.000 2.307 110 I HA 0.438 4.536 4.170 -0.120 0.000 0.287 110 I C 1.018 177.134 176.117 -0.002 0.000 1.054 110 I CA 0.161 61.460 61.300 -0.001 0.000 1.218 110 I CB 0.705 38.706 38.000 0.001 0.000 1.398 110 I HN 0.977 nan 8.210 nan 0.000 0.475 111 G N 5.025 113.824 108.800 -0.001 0.000 2.561 111 G HA2 -0.333 3.556 3.960 -0.120 0.000 0.289 111 G HA3 -0.333 3.556 3.960 -0.120 0.000 0.289 111 G C 0.718 175.619 174.900 0.002 0.000 1.169 111 G CA 0.491 45.590 45.100 -0.001 0.000 0.980 111 G HN 0.451 nan 8.290 nan 0.000 0.550 112 T N 2.099 116.654 114.554 0.001 0.000 3.043 112 T HA 0.179 4.457 4.350 -0.120 0.000 0.263 112 T C 1.448 176.151 174.700 0.006 0.000 1.094 112 T CA 1.248 63.351 62.100 0.005 0.000 1.127 112 T CB -0.008 68.861 68.868 0.002 0.000 0.905 112 T HN 0.598 nan 8.240 nan 0.000 0.490 113 R N 1.532 122.031 120.500 -0.001 0.000 2.641 113 R HA 0.367 4.635 4.340 -0.120 0.000 0.269 113 R C 0.111 176.407 176.300 -0.007 0.000 1.074 113 R CA 0.184 56.279 56.100 -0.009 0.000 1.133 113 R CB 0.332 30.622 30.300 -0.017 0.000 1.029 113 R HN 0.001 nan 8.270 nan 0.000 0.488 114 T N 2.549 117.090 114.554 -0.022 0.000 3.141 114 T HA 0.280 4.558 4.350 -0.120 0.000 0.377 114 T C -2.151 172.499 174.700 -0.084 0.000 1.258 114 T CA -2.075 60.002 62.100 -0.038 0.000 1.263 114 T CB 0.885 69.745 68.868 -0.013 0.000 1.066 114 T HN 0.291 nan 8.240 nan 0.000 0.546 115 P HA -0.016 nan 4.420 nan 0.000 0.219 115 P C 1.373 178.533 177.300 -0.233 0.000 1.146 115 P CA 0.970 63.989 63.100 -0.136 0.000 0.808 115 P CB 0.203 31.856 31.700 -0.078 0.000 0.779 116 T N -1.354 113.108 114.554 -0.153 0.000 2.978 116 T HA -0.032 4.247 4.350 -0.120 0.000 0.262 116 T C 1.809 176.432 174.700 -0.129 0.000 1.063 116 T CA 0.739 62.757 62.100 -0.137 0.000 1.140 116 T CB -0.786 68.028 68.868 -0.089 0.000 0.886 116 T HN -0.107 nan 8.240 nan 0.000 0.470 117 V N 1.978 121.775 119.914 -0.195 0.000 2.287 117 V HA -0.215 3.834 4.120 -0.120 0.000 0.248 117 V C 2.453 178.477 176.094 -0.116 0.000 1.053 117 V CA 1.753 63.941 62.300 -0.186 0.000 1.027 117 V CB -0.700 30.985 31.823 -0.230 0.000 0.646 117 V HN 0.544 nan 8.190 nan 0.000 0.447 118 E N -0.760 119.370 120.200 -0.115 0.000 2.097 118 E HA -0.303 3.975 4.350 -0.120 0.000 0.196 118 E C 2.107 178.648 176.600 -0.098 0.000 1.000 118 E CA 2.093 58.431 56.400 -0.103 0.000 0.804 118 E CB -0.345 29.290 29.700 -0.109 0.000 0.740 118 E HN 0.785 nan 8.360 nan 0.000 0.454 119 Y N 0.997 121.145 120.300 -0.252 0.000 2.220 119 Y HA -0.109 4.356 4.550 -0.141 0.000 0.291 119 Y C 1.929 177.748 175.900 -0.135 0.000 1.129 119 Y CA 1.234 59.187 58.100 -0.246 0.000 1.161 119 Y CB 0.002 38.215 38.460 -0.412 0.000 0.997 119 Y HN -0.074 nan 8.280 nan 0.000 0.522 120 I N -0.936 119.584 120.570 -0.083 0.000 2.614 120 I HA -0.303 3.795 4.170 -0.120 0.000 0.258 120 I C 2.160 178.190 176.117 -0.144 0.000 1.189 120 I CA 0.679 61.912 61.300 -0.112 0.000 1.462 120 I CB -0.512 37.491 38.000 0.004 0.000 1.092 120 I HN 0.330 nan 8.210 nan 0.000 0.442 121 C N 0.425 119.647 119.300 -0.130 0.000 2.432 121 C HA -0.104 4.284 4.460 -0.120 0.000 0.280 121 C C 2.999 177.917 174.990 -0.119 0.000 1.353 121 C CA 1.597 60.553 59.018 -0.103 0.000 1.766 121 C CB -1.240 26.449 27.740 -0.085 0.000 1.924 121 C HN 0.620 nan 8.230 nan 0.000 0.509 122 T N -2.589 111.850 114.554 -0.192 0.000 3.081 122 T HA -0.016 4.263 4.350 -0.120 0.000 0.255 122 T C 0.818 175.382 174.700 -0.228 0.000 1.113 122 T CA 0.908 62.890 62.100 -0.197 0.000 1.082 122 T CB -0.072 68.665 68.868 -0.218 0.000 0.939 122 T HN 0.395 nan 8.240 nan 0.000 0.506 123 Q N 0.585 120.216 119.800 -0.283 0.000 2.928 123 Q HA 0.386 4.654 4.340 -0.120 0.000 0.353 123 Q C 0.909 176.848 176.000 -0.102 0.000 0.870 123 Q CA -0.156 55.509 55.803 -0.230 0.000 0.963 123 Q CB 0.700 29.179 28.738 -0.432 0.000 1.419 123 Q HN 0.478 nan 8.270 nan 0.000 0.396 124 Q N -0.453 119.327 119.800 -0.033 0.000 2.297 124 Q HA -0.075 4.194 4.340 -0.120 0.000 0.204 124 Q C 1.085 177.102 176.000 0.029 0.000 0.962 124 Q CA 0.854 56.652 55.803 -0.008 0.000 0.879 124 Q CB 0.186 28.973 28.738 0.082 0.000 0.947 124 Q HN 0.395 nan 8.270 nan 0.000 0.462 125 N N 1.140 119.929 118.700 0.148 0.000 2.443 125 N HA -0.110 4.558 4.740 -0.120 0.000 0.184 125 N C 1.339 176.916 175.510 0.112 0.000 1.037 125 N CA 0.663 53.856 53.050 0.238 0.000 0.896 125 N CB -0.033 38.564 38.487 0.182 0.000 0.959 125 N HN 0.228 nan 8.380 nan 0.000 0.442 126 I N 0.175 120.772 120.570 0.045 0.000 2.118 126 I HA -0.344 3.755 4.170 -0.120 0.000 0.241 126 I C 1.950 178.044 176.117 -0.038 0.000 1.070 126 I CA 1.055 62.380 61.300 0.041 0.000 1.327 126 I CB -0.288 37.788 38.000 0.126 0.000 1.034 126 I HN 0.204 nan 8.210 nan 0.000 0.405 127 L N -0.546 120.586 121.223 -0.153 0.000 2.042 127 L HA -0.240 4.028 4.340 -0.120 0.000 0.210 127 L C 2.509 179.209 176.870 -0.283 0.000 1.076 127 L CA 1.517 56.181 54.840 -0.293 0.000 0.749 127 L CB -0.729 41.002 42.059 -0.547 0.000 0.893 127 L HN 0.156 nan 8.230 nan 0.000 0.432 128 F N -0.708 119.274 119.950 0.053 0.000 2.259 128 F HA -0.091 4.365 4.527 -0.119 0.000 0.298 128 F C 2.520 178.331 175.800 0.019 0.000 1.088 128 F CA 0.878 58.908 58.000 0.049 0.000 1.358 128 F CB -0.685 38.352 39.000 0.062 0.000 1.040 128 F HN -0.029 nan 8.300 nan 0.000 0.505 129 M N -0.507 119.171 119.600 0.130 0.000 2.132 129 M HA -0.182 4.226 4.480 -0.120 0.000 0.263 129 M C 2.201 178.476 176.300 -0.042 0.000 1.065 129 M CA 1.574 56.900 55.300 0.043 0.000 1.122 129 M CB -0.631 31.982 32.600 0.022 0.000 1.365 129 M HN 0.172 nan 8.290 nan 0.000 0.411 130 L N -0.141 121.029 121.223 -0.088 0.000 2.017 130 L HA -0.229 4.040 4.340 -0.120 0.000 0.208 130 L C 2.460 179.214 176.870 -0.194 0.000 1.073 130 L CA 1.101 55.834 54.840 -0.178 0.000 0.745 130 L CB -0.658 41.283 42.059 -0.196 0.000 0.894 130 L HN 0.354 nan 8.230 nan 0.000 0.432 131 L N -0.031 121.154 121.223 -0.063 0.000 2.017 131 L HA -0.247 4.021 4.340 -0.120 0.000 0.208 131 L C 2.644 179.518 176.870 0.006 0.000 1.073 131 L CA 1.438 56.286 54.840 0.013 0.000 0.745 131 L CB -0.190 41.940 42.059 0.117 0.000 0.894 131 L HN 0.208 nan 8.230 nan 0.000 0.432 132 K N 0.350 120.774 120.400 0.040 0.000 2.281 132 K HA -0.111 4.137 4.320 -0.120 0.000 0.203 132 K C 1.762 178.304 176.600 -0.097 0.000 1.046 132 K CA 1.097 57.404 56.287 0.033 0.000 0.938 132 K CB -0.723 31.816 32.500 0.064 0.000 0.737 132 K HN 0.403 nan 8.250 nan 0.000 0.458 133 G N -1.055 107.634 108.800 -0.185 0.000 2.470 133 G HA2 -0.252 3.636 3.960 -0.120 0.000 0.220 133 G HA3 -0.252 3.636 3.960 -0.120 0.000 0.220 133 G C 1.251 175.961 174.900 -0.316 0.000 1.121 133 G CA 0.640 45.589 45.100 -0.250 0.000 0.766 133 G HN 0.399 nan 8.290 nan 0.000 0.553 134 Y N 0.618 120.680 120.300 -0.397 0.000 2.333 134 Y HA -0.068 4.428 4.550 -0.090 0.000 0.290 134 Y C 2.679 178.304 175.900 -0.458 0.000 1.144 134 Y CA 1.178 58.947 58.100 -0.553 0.000 1.228 134 Y CB 0.222 38.025 38.460 -1.094 0.000 0.985 134 Y HN 0.309 nan 8.280 nan 0.000 0.542 135 E N -0.634 119.435 120.200 -0.219 0.000 2.502 135 E HA 0.018 4.297 4.350 -0.120 0.000 0.194 135 E C -0.076 176.500 176.600 -0.039 0.000 1.062 135 E CA 0.175 56.528 56.400 -0.078 0.000 0.867 135 E CB 0.202 29.908 29.700 0.010 0.000 0.888 135 E HN 0.090 nan 8.360 nan 0.000 0.510 136 S N 1.318 116.980 115.700 -0.064 0.000 2.733 136 S HA 0.189 4.587 4.470 -0.120 0.000 0.307 136 S C -2.103 172.471 174.600 -0.043 0.000 1.127 136 S CA -1.222 56.953 58.200 -0.043 0.000 1.097 136 S CB 1.709 64.880 63.200 -0.050 0.000 1.003 136 S HN -0.059 nan 8.310 nan 0.000 0.477 137 P HA -0.113 nan 4.420 nan 0.000 0.218 137 P C 0.994 178.290 177.300 -0.006 0.000 1.148 137 P CA 1.064 64.162 63.100 -0.004 0.000 0.822 137 P CB 0.249 31.957 31.700 0.014 0.000 0.784 138 E N -0.626 119.570 120.200 -0.007 0.000 2.204 138 E HA -0.093 4.185 4.350 -0.120 0.000 0.194 138 E C 1.769 178.342 176.600 -0.044 0.000 0.989 138 E CA 0.953 57.353 56.400 0.000 0.000 0.824 138 E CB -0.282 29.424 29.700 0.010 0.000 0.756 138 E HN 0.420 nan 8.360 nan 0.000 0.477 139 I N -4.106 116.417 120.570 -0.078 0.000 4.139 139 I HA 0.366 4.465 4.170 -0.120 0.000 0.335 139 I C 2.016 178.027 176.117 -0.177 0.000 1.327 139 I CA -0.034 61.190 61.300 -0.127 0.000 1.112 139 I CB 0.433 38.358 38.000 -0.125 0.000 1.058 139 I HN -0.149 nan 8.210 nan 0.000 0.396 140 A N 2.078 124.803 122.820 -0.158 0.000 1.877 140 A HA -0.149 4.099 4.320 -0.120 0.000 0.216 140 A C 2.251 179.687 177.584 -0.248 0.000 1.186 140 A CA 1.847 53.750 52.037 -0.224 0.000 0.620 140 A CB -0.735 18.211 19.000 -0.091 0.000 0.822 140 A HN 0.503 nan 8.150 nan 0.000 0.443 141 L N 0.151 121.291 121.223 -0.138 0.000 2.027 141 L HA -0.167 4.101 4.340 -0.120 0.000 0.206 141 L C 2.122 178.901 176.870 -0.151 0.000 1.074 141 L CA 1.868 56.645 54.840 -0.105 0.000 0.745 141 L CB -0.456 41.564 42.059 -0.064 0.000 0.898 141 L HN 0.359 nan 8.230 nan 0.000 0.433 142 N N -1.038 117.554 118.700 -0.181 0.000 2.166 142 N HA -0.188 4.480 4.740 -0.120 0.000 0.186 142 N C 1.862 177.233 175.510 -0.231 0.000 1.019 142 N CA 1.690 54.624 53.050 -0.193 0.000 0.856 142 N CB -0.558 37.806 38.487 -0.205 0.000 0.993 142 N HN 0.442 nan 8.380 nan 0.000 0.426 143 C N 0.502 119.628 119.300 -0.290 0.000 2.432 143 C HA -0.048 4.340 4.460 -0.120 0.000 0.277 143 C C 2.833 177.601 174.990 -0.370 0.000 1.249 143 C CA 0.861 59.663 59.018 -0.360 0.000 1.725 143 C CB -1.401 26.078 27.740 -0.436 0.000 2.028 143 C HN 0.520 nan 8.230 nan 0.000 0.477 144 G N 0.611 109.159 108.800 -0.420 0.000 2.446 144 G HA2 -0.215 3.673 3.960 -0.120 0.000 0.217 144 G HA3 -0.215 3.673 3.960 -0.120 0.000 0.217 144 G C 1.458 176.315 174.900 -0.072 0.000 1.168 144 G CA 1.041 45.995 45.100 -0.244 0.000 0.771 144 G HN 0.544 nan 8.290 nan 0.000 0.551 145 I N 0.310 120.832 120.570 -0.080 0.000 2.163 145 I HA -0.245 3.854 4.170 -0.120 0.000 0.243 145 I C 3.004 179.108 176.117 -0.023 0.000 1.085 145 I CA 1.317 62.597 61.300 -0.034 0.000 1.347 145 I CB -0.208 37.765 38.000 -0.044 0.000 1.044 145 I HN 0.200 nan 8.210 nan 0.000 0.408 146 M N -0.229 119.313 119.600 -0.096 0.000 2.132 146 M HA -0.217 4.191 4.480 -0.120 0.000 0.263 146 M C 2.422 178.702 176.300 -0.033 0.000 1.065 146 M CA 1.699 56.930 55.300 -0.115 0.000 1.122 146 M CB -0.292 32.050 32.600 -0.430 0.000 1.365 146 M HN 0.307 nan 8.290 nan 0.000 0.411 147 L N -0.184 121.000 121.223 -0.064 0.000 2.046 147 L HA -0.230 4.038 4.340 -0.120 0.000 0.208 147 L C 2.569 179.496 176.870 0.094 0.000 1.077 147 L CA 1.540 56.392 54.840 0.020 0.000 0.747 147 L CB -0.393 41.678 42.059 0.020 0.000 0.896 147 L HN 0.298 nan 8.230 nan 0.000 0.432 148 R N -0.457 120.094 120.500 0.086 0.000 2.148 148 R HA -0.146 4.122 4.340 -0.120 0.000 0.227 148 R C 2.039 178.395 176.300 0.093 0.000 1.103 148 R CA 1.017 57.172 56.100 0.091 0.000 0.983 148 R CB 0.150 30.496 30.300 0.077 0.000 0.874 148 R HN 0.352 nan 8.270 nan 0.000 0.451 149 E N -0.268 120.003 120.200 0.118 0.000 2.158 149 E HA -0.126 4.152 4.350 -0.120 0.000 0.191 149 E C 2.061 178.803 176.600 0.236 0.000 0.982 149 E CA 0.798 57.295 56.400 0.161 0.000 0.823 149 E CB -0.255 29.558 29.700 0.188 0.000 0.766 149 E HN 0.393 nan 8.360 nan 0.000 0.468 150 C N 1.018 120.458 119.300 0.234 0.000 2.432 150 C HA -0.130 4.258 4.460 -0.120 0.000 0.277 150 C C 2.660 177.794 174.990 0.239 0.000 1.249 150 C CA 0.871 60.038 59.018 0.249 0.000 1.725 150 C CB -1.122 26.730 27.740 0.187 0.000 2.028 150 C HN 0.492 nan 8.230 nan 0.000 0.477 151 I N -0.307 120.363 120.570 0.167 0.000 3.444 151 I HA 0.022 4.120 4.170 -0.120 0.000 0.287 151 I C 2.179 178.386 176.117 0.149 0.000 1.302 151 I CA 1.013 62.397 61.300 0.140 0.000 1.368 151 I CB -0.641 37.420 38.000 0.102 0.000 1.048 151 I HN 0.182 nan 8.210 nan 0.000 0.487 152 R N 0.356 120.922 120.500 0.109 0.000 2.193 152 R HA -0.016 4.252 4.340 -0.120 0.000 0.229 152 R C -0.053 176.241 176.300 -0.009 0.000 1.110 152 R CA 0.808 56.899 56.100 -0.015 0.000 0.988 152 R CB -0.567 29.636 30.300 -0.162 0.000 0.871 152 R HN 0.518 nan 8.270 nan 0.000 0.458 153 H N 0.009 119.166 119.070 0.145 0.000 2.552 153 H HA 0.097 4.581 4.556 -0.120 0.000 0.311 153 H C 0.637 175.921 175.328 -0.074 0.000 1.071 153 H CA -0.375 55.704 56.048 0.052 0.000 1.307 153 H CB 1.565 31.337 29.762 0.016 0.000 1.416 153 H HN 0.007 nan 8.280 nan 0.000 0.464 154 E N 3.907 123.948 120.200 -0.265 0.000 2.097 154 E HA -0.148 4.131 4.350 -0.120 0.000 0.196 154 E C -0.750 175.718 176.600 -0.219 0.000 1.000 154 E CA 1.246 57.296 56.400 -0.582 0.000 0.804 154 E CB -0.609 28.662 29.700 -0.715 0.000 0.740 154 E HN 0.572 nan 8.360 nan 0.000 0.454 155 P HA -0.146 nan 4.420 nan 0.000 0.218 155 P C 1.273 178.546 177.300 -0.044 0.000 1.148 155 P CA 1.150 64.202 63.100 -0.081 0.000 0.822 155 P CB -0.036 31.626 31.700 -0.063 0.000 0.784 156 L N -1.438 119.780 121.223 -0.009 0.000 2.095 156 L HA -0.015 4.253 4.340 -0.120 0.000 0.204 156 L C 2.514 179.398 176.870 0.024 0.000 1.080 156 L CA 1.130 55.974 54.840 0.008 0.000 0.759 156 L CB -1.311 40.774 42.059 0.042 0.000 0.914 156 L HN -0.083 nan 8.230 nan 0.000 0.439 157 A N 0.743 123.586 122.820 0.039 0.000 1.903 157 A HA -0.310 3.939 4.320 -0.120 0.000 0.219 157 A C 2.409 180.022 177.584 0.048 0.000 1.191 157 A CA 2.390 54.455 52.037 0.046 0.000 0.638 157 A CB -0.541 18.508 19.000 0.083 0.000 0.823 157 A HN 0.359 nan 8.150 nan 0.000 0.451 158 K N -0.492 119.932 120.400 0.040 0.000 2.057 158 K HA -0.092 4.157 4.320 -0.120 0.000 0.207 158 K C 1.867 178.584 176.600 0.195 0.000 1.049 158 K CA 1.525 57.880 56.287 0.113 0.000 0.931 158 K CB -0.336 32.115 32.500 -0.082 0.000 0.714 158 K HN 0.487 nan 8.250 nan 0.000 0.440 159 I N 1.110 121.744 120.570 0.107 0.000 2.151 159 I HA -0.334 3.764 4.170 -0.120 0.000 0.243 159 I C 2.261 178.540 176.117 0.270 0.000 1.080 159 I CA 1.423 62.822 61.300 0.165 0.000 1.339 159 I CB -0.202 37.831 38.000 0.054 0.000 1.039 159 I HN 0.209 nan 8.210 nan 0.000 0.409 160 I N -0.418 120.253 120.570 0.169 0.000 2.252 160 I HA -0.277 3.821 4.170 -0.120 0.000 0.245 160 I C 2.310 178.546 176.117 0.199 0.000 1.102 160 I CA 0.942 62.395 61.300 0.256 0.000 1.385 160 I CB -0.220 37.908 38.000 0.214 0.000 1.064 160 I HN 0.201 nan 8.210 nan 0.000 0.414 161 L N -0.277 120.929 121.223 -0.028 0.000 2.131 161 L HA -0.179 4.089 4.340 -0.120 0.000 0.210 161 L C 1.879 178.517 176.870 -0.388 0.000 1.092 161 L CA 1.725 56.211 54.840 -0.589 0.000 0.759 161 L CB -0.865 40.830 42.059 -0.608 0.000 0.903 161 L HN 0.403 nan 8.230 nan 0.000 0.435 162 W N -0.247 121.029 121.300 -0.039 0.000 3.353 162 W HA 0.167 4.752 4.660 -0.124 0.000 0.304 162 W C 1.026 177.687 176.519 0.238 0.000 1.273 162 W CA 0.090 57.522 57.345 0.146 0.000 1.773 162 W CB 0.089 29.662 29.460 0.189 0.000 1.095 162 W HN 0.211 nan 8.180 nan 0.000 0.676 163 S N -0.631 115.302 115.700 0.389 0.000 2.672 163 S HA 0.194 4.593 4.470 -0.120 0.000 0.276 163 S C 1.076 175.909 174.600 0.387 0.000 1.207 163 S CA -0.523 57.895 58.200 0.362 0.000 1.002 163 S CB 2.141 65.596 63.200 0.424 0.000 0.998 163 S HN -0.043 nan 8.310 nan 0.000 0.542 164 E N 0.983 121.360 120.200 0.294 0.000 2.110 164 E HA -0.158 4.120 4.350 -0.120 0.000 0.193 164 E C 1.930 178.757 176.600 0.379 0.000 0.988 164 E CA 1.460 58.064 56.400 0.341 0.000 0.804 164 E CB -0.408 29.387 29.700 0.158 0.000 0.745 164 E HN 0.763 nan 8.360 nan 0.000 0.458 165 Q N -0.386 119.555 119.800 0.235 0.000 2.224 165 Q HA -0.094 4.174 4.340 -0.120 0.000 0.203 165 Q C 1.812 177.949 176.000 0.228 0.000 0.970 165 Q CA 0.679 56.601 55.803 0.200 0.000 0.865 165 Q CB -0.456 28.383 28.738 0.169 0.000 0.922 165 Q HN 0.260 nan 8.270 nan 0.000 0.445 166 F N -0.130 119.920 119.950 0.168 0.000 2.147 166 F HA -0.312 4.141 4.527 -0.124 0.000 0.301 166 F C 1.157 177.015 175.800 0.097 0.000 1.084 166 F CA 1.513 59.584 58.000 0.118 0.000 1.268 166 F CB -0.238 38.690 39.000 -0.121 0.000 1.009 166 F HN 0.114 nan 8.300 nan 0.000 0.486 167 Y N 0.310 120.752 120.300 0.236 0.000 2.571 167 Y HA -0.127 4.352 4.550 -0.119 0.000 0.294 167 Y C 2.081 178.001 175.900 0.034 0.000 1.141 167 Y CA 0.915 59.157 58.100 0.238 0.000 1.308 167 Y CB -0.867 37.750 38.460 0.262 0.000 1.002 167 Y HN 0.074 nan 8.280 nan 0.000 0.551 168 D N -0.397 119.938 120.400 -0.108 0.000 2.263 168 D HA -0.162 4.406 4.640 -0.120 0.000 0.208 168 D C 1.726 177.449 176.300 -0.961 0.000 0.971 168 D CA 1.022 54.703 54.000 -0.531 0.000 0.867 168 D CB -0.443 39.992 40.800 -0.608 0.000 0.929 168 D HN 0.261 nan 8.370 nan 0.000 0.492 169 F N 0.166 119.696 119.950 -0.699 0.000 2.161 169 F HA -0.155 4.302 4.527 -0.116 0.000 0.300 169 F C 2.004 177.334 175.800 -0.783 0.000 1.089 169 F CA 0.815 58.381 58.000 -0.723 0.000 1.282 169 F CB -0.672 37.839 39.000 -0.816 0.000 1.010 169 F HN -0.054 nan 8.300 nan 0.000 0.485 170 F N -0.410 119.302 119.950 -0.396 0.000 2.216 170 F HA -0.160 4.296 4.527 -0.118 0.000 0.300 170 F C 2.531 178.162 175.800 -0.282 0.000 1.085 170 F CA 1.343 59.122 58.000 -0.370 0.000 1.326 170 F CB -0.648 38.200 39.000 -0.253 0.000 1.027 170 F HN -0.178 nan 8.300 nan 0.000 0.497 171 R N -0.712 119.701 120.500 -0.145 0.000 2.057 171 R HA -0.164 4.104 4.340 -0.120 0.000 0.229 171 R C 2.213 178.473 176.300 -0.067 0.000 1.136 171 R CA 1.512 57.533 56.100 -0.132 0.000 0.952 171 R CB -0.499 29.692 30.300 -0.181 0.000 0.848 171 R HN 0.149 nan 8.270 nan 0.000 0.430 172 Y N 0.305 120.515 120.300 -0.150 0.000 2.207 172 Y HA -0.183 4.298 4.550 -0.115 0.000 0.287 172 Y C 2.268 178.048 175.900 -0.200 0.000 1.156 172 Y CA 1.034 59.011 58.100 -0.205 0.000 1.182 172 Y CB -1.057 37.176 38.460 -0.378 0.000 0.979 172 Y HN 0.068 nan 8.280 nan 0.000 0.521 173 V N -1.857 118.013 119.914 -0.073 0.000 3.305 173 V HA -0.065 3.984 4.120 -0.120 0.000 0.269 173 V C 1.072 177.134 176.094 -0.053 0.000 1.157 173 V CA 1.653 63.900 62.300 -0.088 0.000 1.157 173 V CB -0.355 31.369 31.823 -0.165 0.000 0.772 173 V HN 0.370 nan 8.190 nan 0.000 0.498 174 E N -0.251 119.930 120.200 -0.032 0.000 2.583 174 E HA 0.327 4.605 4.350 -0.120 0.000 0.213 174 E C 0.563 177.182 176.600 0.031 0.000 0.989 174 E CA -0.357 56.040 56.400 -0.004 0.000 0.991 174 E CB 0.626 30.316 29.700 -0.016 0.000 1.040 174 E HN 0.598 nan 8.360 nan 0.000 0.481 175 M N 1.641 121.266 119.600 0.043 0.000 2.250 175 M HA -0.069 4.339 4.480 -0.120 0.000 0.337 175 M C 1.569 177.912 176.300 0.073 0.000 1.161 175 M CA 0.293 55.628 55.300 0.059 0.000 1.088 175 M CB 0.743 33.376 32.600 0.054 0.000 1.639 175 M HN -0.006 nan 8.290 nan 0.000 0.447 176 S N 0.951 116.692 115.700 0.068 0.000 2.453 176 S HA -0.046 4.352 4.470 -0.120 0.000 0.231 176 S C 0.751 175.412 174.600 0.101 0.000 1.005 176 S CA 0.764 59.010 58.200 0.076 0.000 0.949 176 S CB -0.855 62.377 63.200 0.053 0.000 0.774 176 S HN 0.833 nan 8.310 nan 0.000 0.510 177 T N 0.159 114.767 114.554 0.091 0.000 2.743 177 T HA 0.337 4.615 4.350 -0.120 0.000 0.290 177 T C 0.292 175.073 174.700 0.134 0.000 0.908 177 T CA -0.698 61.464 62.100 0.103 0.000 1.092 177 T CB 0.151 69.059 68.868 0.067 0.000 0.882 177 T HN 0.206 nan 8.240 nan 0.000 0.531 178 F N 3.562 123.522 119.950 0.018 0.000 2.259 178 F HA -0.035 4.423 4.527 -0.115 0.000 0.298 178 F C 1.888 177.703 175.800 0.025 0.000 1.088 178 F CA 1.318 59.327 58.000 0.014 0.000 1.358 178 F CB -0.191 38.817 39.000 0.013 0.000 1.040 178 F HN 0.698 nan 8.300 nan 0.000 0.505 179 D N 0.539 120.893 120.400 -0.077 0.000 2.123 179 D HA -0.258 4.310 4.640 -0.120 0.000 0.196 179 D C 2.167 178.389 176.300 -0.129 0.000 0.992 179 D CA 2.029 55.944 54.000 -0.143 0.000 0.833 179 D CB -1.067 39.728 40.800 -0.009 0.000 0.954 179 D HN 0.433 nan 8.370 nan 0.000 0.455 180 I N 1.008 121.546 120.570 -0.052 0.000 2.333 180 I HA -0.087 4.011 4.170 -0.120 0.000 0.246 180 I C 2.811 178.889 176.117 -0.064 0.000 1.106 180 I CA 0.863 62.165 61.300 0.003 0.000 1.411 180 I CB -0.344 37.688 38.000 0.052 0.000 1.082 180 I HN 0.009 nan 8.210 nan 0.000 0.420 181 A N 0.365 123.128 122.820 -0.095 0.000 1.917 181 A HA -0.239 4.009 4.320 -0.120 0.000 0.219 181 A C 2.492 179.982 177.584 -0.156 0.000 1.182 181 A CA 2.454 54.428 52.037 -0.104 0.000 0.633 181 A CB -0.839 18.149 19.000 -0.019 0.000 0.819 181 A HN 0.387 nan 8.150 nan 0.000 0.448 182 S N -0.518 114.973 115.700 -0.349 0.000 2.356 182 S HA -0.178 4.220 4.470 -0.120 0.000 0.223 182 S C 1.895 176.441 174.600 -0.089 0.000 1.032 182 S CA 1.203 59.202 58.200 -0.334 0.000 1.005 182 S CB -0.459 62.344 63.200 -0.662 0.000 0.867 182 S HN 0.715 nan 8.310 nan 0.000 0.449 183 D N 1.274 121.635 120.400 -0.066 0.000 2.116 183 D HA -0.149 4.419 4.640 -0.120 0.000 0.193 183 D C 2.017 178.381 176.300 0.106 0.000 0.998 183 D CA 1.423 55.463 54.000 0.066 0.000 0.836 183 D CB -0.101 40.787 40.800 0.147 0.000 0.951 183 D HN 0.373 nan 8.370 nan 0.000 0.449 184 A N 0.008 122.788 122.820 -0.067 0.000 1.930 184 A HA -0.131 4.118 4.320 -0.120 0.000 0.217 184 A C 2.113 179.695 177.584 -0.003 0.000 1.175 184 A CA 0.801 52.691 52.037 -0.246 0.000 0.627 184 A CB -1.041 17.594 19.000 -0.608 0.000 0.815 184 A HN 0.377 nan 8.150 nan 0.000 0.443 185 F N 0.897 120.773 119.950 -0.123 0.000 2.234 185 F HA -0.023 4.432 4.527 -0.120 0.000 0.299 185 F C 2.461 178.266 175.800 0.009 0.000 1.087 185 F CA 0.985 58.938 58.000 -0.079 0.000 1.340 185 F CB -0.153 38.789 39.000 -0.097 0.000 1.031 185 F HN 0.253 nan 8.300 nan 0.000 0.500 186 A N -0.636 122.250 122.820 0.110 0.000 1.902 186 A HA -0.177 4.071 4.320 -0.120 0.000 0.217 186 A C 2.179 179.733 177.584 -0.049 0.000 1.181 186 A CA 2.279 54.340 52.037 0.040 0.000 0.623 186 A CB -1.338 17.706 19.000 0.072 0.000 0.818 186 A HN 0.405 nan 8.150 nan 0.000 0.443 187 T N -1.072 113.480 114.554 -0.004 0.000 2.857 187 T HA -0.058 4.220 4.350 -0.120 0.000 0.266 187 T C 1.596 176.142 174.700 -0.258 0.000 1.048 187 T CA 1.342 63.439 62.100 -0.005 0.000 1.139 187 T CB -0.348 68.680 68.868 0.266 0.000 0.874 187 T HN 0.488 nan 8.240 nan 0.000 0.455 188 F N 2.308 121.846 119.950 -0.687 0.000 2.102 188 F HA -0.013 4.440 4.527 -0.124 0.000 0.298 188 F C 2.289 177.705 175.800 -0.639 0.000 1.105 188 F CA 1.425 58.831 58.000 -0.990 0.000 1.239 188 F CB -0.155 38.183 39.000 -1.103 0.000 0.991 188 F HN -0.051 nan 8.300 nan 0.000 0.474 189 K N 0.191 120.228 120.400 -0.606 0.000 2.025 189 K HA -0.230 4.018 4.320 -0.120 0.000 0.207 189 K C 2.164 178.546 176.600 -0.363 0.000 1.049 189 K CA 1.777 57.746 56.287 -0.529 0.000 0.933 189 K CB -0.684 31.567 32.500 -0.415 0.000 0.714 189 K HN 0.326 nan 8.250 nan 0.000 0.438 190 D N 0.986 121.223 120.400 -0.271 0.000 2.116 190 D HA -0.206 4.362 4.640 -0.120 0.000 0.193 190 D C 2.086 178.241 176.300 -0.242 0.000 0.998 190 D CA 1.265 55.141 54.000 -0.207 0.000 0.836 190 D CB -0.049 40.672 40.800 -0.132 0.000 0.951 190 D HN 0.273 nan 8.370 nan 0.000 0.449 191 L N 0.204 121.256 121.223 -0.285 0.000 2.043 191 L HA -0.195 4.073 4.340 -0.120 0.000 0.212 191 L C 2.614 179.262 176.870 -0.369 0.000 1.075 191 L CA 0.823 55.486 54.840 -0.296 0.000 0.752 191 L CB -0.226 41.632 42.059 -0.335 0.000 0.891 191 L HN 0.124 nan 8.230 nan 0.000 0.432 192 L N -1.316 119.635 121.223 -0.452 0.000 2.492 192 L HA -0.039 4.229 4.340 -0.120 0.000 0.223 192 L C 2.026 178.730 176.870 -0.278 0.000 1.132 192 L CA 1.089 55.676 54.840 -0.421 0.000 0.850 192 L CB -0.283 41.477 42.059 -0.498 0.000 0.966 192 L HN 0.409 nan 8.230 nan 0.000 0.454 193 T N -5.206 109.199 114.554 -0.248 0.000 2.969 193 T HA 0.064 4.342 4.350 -0.120 0.000 0.258 193 T C 1.720 176.300 174.700 -0.199 0.000 0.962 193 T CA -0.372 61.615 62.100 -0.189 0.000 0.903 193 T CB 0.252 69.028 68.868 -0.153 0.000 1.177 193 T HN 0.082 nan 8.240 nan 0.000 0.511 194 R N 1.066 121.418 120.500 -0.247 0.000 2.052 194 R HA 0.084 4.353 4.340 -0.120 0.000 0.226 194 R C 0.008 176.051 176.300 -0.429 0.000 1.145 194 R CA 0.835 56.722 56.100 -0.355 0.000 0.952 194 R CB -0.117 29.913 30.300 -0.449 0.000 0.847 194 R HN 0.485 nan 8.270 nan 0.000 0.431 195 H N 0.778 119.770 119.070 -0.130 0.000 2.821 195 H HA 0.185 4.668 4.556 -0.122 0.000 0.262 195 H C 0.276 175.513 175.328 -0.151 0.000 1.402 195 H CA -0.353 55.623 56.048 -0.119 0.000 1.293 195 H CB 1.349 31.064 29.762 -0.078 0.000 1.533 195 H HN 0.160 nan 8.280 nan 0.000 0.528 196 K N 1.690 121.986 120.400 -0.173 0.000 2.148 196 K HA -0.087 4.161 4.320 -0.120 0.000 0.204 196 K C 1.508 177.953 176.600 -0.258 0.000 1.050 196 K CA 0.748 56.828 56.287 -0.344 0.000 0.942 196 K CB 0.223 32.267 32.500 -0.760 0.000 0.724 196 K HN 0.485 nan 8.250 nan 0.000 0.446 197 L N 0.540 121.679 121.223 -0.140 0.000 2.027 197 L HA -0.177 4.091 4.340 -0.120 0.000 0.206 197 L C 2.286 179.213 176.870 0.096 0.000 1.074 197 L CA 0.620 55.486 54.840 0.044 0.000 0.745 197 L CB -0.212 41.894 42.059 0.079 0.000 0.898 197 L HN 0.152 nan 8.230 nan 0.000 0.433 198 L N -1.018 120.263 121.223 0.096 0.000 2.042 198 L HA -0.245 4.023 4.340 -0.120 0.000 0.210 198 L C 2.711 179.711 176.870 0.216 0.000 1.076 198 L CA 2.094 57.043 54.840 0.182 0.000 0.749 198 L CB -0.528 41.611 42.059 0.134 0.000 0.893 198 L HN 0.252 nan 8.230 nan 0.000 0.432 199 S N -1.024 114.717 115.700 0.069 0.000 2.368 199 S HA -0.127 4.271 4.470 -0.120 0.000 0.224 199 S C 2.153 176.788 174.600 0.057 0.000 1.029 199 S CA 1.078 59.273 58.200 -0.009 0.000 0.988 199 S CB -0.416 62.717 63.200 -0.113 0.000 0.838 199 S HN 0.615 nan 8.310 nan 0.000 0.462 200 A N 1.109 123.975 122.820 0.076 0.000 1.902 200 A HA -0.091 4.157 4.320 -0.120 0.000 0.217 200 A C 2.004 179.667 177.584 0.132 0.000 1.181 200 A CA 1.704 53.805 52.037 0.108 0.000 0.623 200 A CB -0.775 18.316 19.000 0.153 0.000 0.818 200 A HN 0.717 nan 8.150 nan 0.000 0.443 201 E N -1.276 119.044 120.200 0.200 0.000 2.051 201 E HA -0.174 4.104 4.350 -0.120 0.000 0.192 201 E C 1.772 178.518 176.600 0.242 0.000 0.991 201 E CA 1.316 57.881 56.400 0.274 0.000 0.799 201 E CB -0.331 29.611 29.700 0.403 0.000 0.748 201 E HN 0.703 nan 8.360 nan 0.000 0.449 202 F N 1.729 121.669 119.950 -0.017 0.000 2.091 202 F HA -0.245 4.212 4.527 -0.115 0.000 0.299 202 F C 1.872 177.554 175.800 -0.198 0.000 1.103 202 F CA 1.506 59.214 58.000 -0.487 0.000 1.228 202 F CB -0.230 38.262 39.000 -0.846 0.000 0.984 202 F HN -0.087 nan 8.300 nan 0.000 0.477 203 L N -0.069 120.937 121.223 -0.362 0.000 2.056 203 L HA -0.160 4.108 4.340 -0.120 0.000 0.207 203 L C 2.628 179.466 176.870 -0.053 0.000 1.078 203 L CA 1.312 55.928 54.840 -0.374 0.000 0.749 203 L CB -0.854 41.122 42.059 -0.138 0.000 0.901 203 L HN 0.145 nan 8.230 nan 0.000 0.433 204 E N 0.288 120.504 120.200 0.028 0.000 2.077 204 E HA -0.236 4.042 4.350 -0.120 0.000 0.193 204 E C 2.185 178.797 176.600 0.019 0.000 0.989 204 E CA 1.394 57.840 56.400 0.076 0.000 0.800 204 E CB -0.016 29.727 29.700 0.071 0.000 0.746 204 E HN 0.579 nan 8.360 nan 0.000 0.452 205 Q N -0.922 118.837 119.800 -0.069 0.000 2.245 205 Q HA -0.094 4.175 4.340 -0.120 0.000 0.201 205 Q C 0.590 176.326 176.000 -0.440 0.000 0.955 205 Q CA 0.850 56.523 55.803 -0.216 0.000 0.870 205 Q CB 0.103 28.709 28.738 -0.220 0.000 0.945 205 Q HN 0.394 nan 8.270 nan 0.000 0.461 206 H N -2.199 116.685 119.070 -0.309 0.000 2.567 206 H HA 0.076 4.561 4.556 -0.118 0.000 0.267 206 H C 0.285 175.568 175.328 -0.074 0.000 1.148 206 H CA -0.457 55.434 56.048 -0.261 0.000 1.031 206 H CB 0.056 29.485 29.762 -0.556 0.000 1.691 206 H HN 0.181 nan 8.280 nan 0.000 0.588 207 Y N 2.204 122.516 120.300 0.021 0.000 2.030 207 Y HA -0.391 4.087 4.550 -0.119 0.000 0.272 207 Y C 1.622 177.744 175.900 0.370 0.000 1.185 207 Y CA 2.329 60.575 58.100 0.244 0.000 1.120 207 Y CB 0.051 38.619 38.460 0.181 0.000 0.955 207 Y HN 0.283 nan 8.280 nan 0.000 0.495 208 D N -0.563 120.097 120.400 0.433 0.000 2.097 208 D HA -0.192 4.376 4.640 -0.120 0.000 0.197 208 D C 2.289 178.701 176.300 0.187 0.000 0.984 208 D CA 1.609 55.808 54.000 0.332 0.000 0.826 208 D CB -0.470 40.469 40.800 0.232 0.000 0.973 208 D HN 0.388 nan 8.370 nan 0.000 0.460 209 R N -0.102 120.483 120.500 0.140 0.000 2.081 209 R HA -0.145 4.123 4.340 -0.120 0.000 0.235 209 R C 2.356 178.726 176.300 0.116 0.000 1.131 209 R CA 0.865 56.994 56.100 0.049 0.000 0.960 209 R CB -0.452 29.807 30.300 -0.068 0.000 0.856 209 R HN 0.086 nan 8.270 nan 0.000 0.436 210 F N 0.234 120.255 119.950 0.118 0.000 2.069 210 F HA -0.170 4.284 4.527 -0.122 0.000 0.298 210 F C 1.480 177.228 175.800 -0.087 0.000 1.113 210 F CA 1.630 59.704 58.000 0.124 0.000 1.214 210 F CB -0.291 38.678 39.000 -0.052 0.000 0.978 210 F HN -0.025 nan 8.300 nan 0.000 0.474 211 F N -0.478 119.512 119.950 0.066 0.000 2.456 211 F HA -0.037 4.420 4.527 -0.117 0.000 0.298 211 F C 2.809 178.612 175.800 0.006 0.000 1.104 211 F CA 1.115 59.111 58.000 -0.007 0.000 1.435 211 F CB -1.034 37.883 39.000 -0.138 0.000 1.078 211 F HN 0.060 nan 8.300 nan 0.000 0.546 212 S N -0.111 115.647 115.700 0.097 0.000 2.368 212 S HA -0.154 4.244 4.470 -0.120 0.000 0.224 212 S C 2.129 176.659 174.600 -0.117 0.000 1.029 212 S CA 1.338 59.550 58.200 0.020 0.000 0.988 212 S CB -0.172 63.026 63.200 -0.004 0.000 0.838 212 S HN 0.296 nan 8.310 nan 0.000 0.462 213 E N -0.213 119.780 120.200 -0.345 0.000 2.072 213 E HA -0.114 4.164 4.350 -0.120 0.000 0.191 213 E C 1.795 178.055 176.600 -0.566 0.000 0.985 213 E CA 1.028 56.987 56.400 -0.734 0.000 0.801 213 E CB -0.505 28.195 29.700 -1.667 0.000 0.750 213 E HN 0.729 nan 8.360 nan 0.000 0.452 214 Y N 1.890 121.911 120.300 -0.465 0.000 2.224 214 Y HA -0.184 4.293 4.550 -0.120 0.000 0.289 214 Y C 2.409 178.353 175.900 0.074 0.000 1.146 214 Y CA 1.798 59.846 58.100 -0.086 0.000 1.182 214 Y CB 0.047 38.363 38.460 -0.241 0.000 0.983 214 Y HN 0.080 nan 8.280 nan 0.000 0.524 215 E N 0.083 120.440 120.200 0.262 0.000 2.118 215 E HA -0.268 4.010 4.350 -0.120 0.000 0.195 215 E C 1.953 178.693 176.600 0.233 0.000 0.992 215 E CA 1.520 58.088 56.400 0.281 0.000 0.804 215 E CB -0.033 29.818 29.700 0.251 0.000 0.741 215 E HN 0.447 nan 8.360 nan 0.000 0.458 216 K N -0.013 120.446 120.400 0.098 0.000 2.148 216 K HA -0.100 4.149 4.320 -0.120 0.000 0.204 216 K C 2.160 178.798 176.600 0.063 0.000 1.050 216 K CA 0.881 57.212 56.287 0.073 0.000 0.942 216 K CB -0.008 32.477 32.500 -0.025 0.000 0.724 216 K HN 0.221 nan 8.250 nan 0.000 0.446 217 L N 0.660 121.876 121.223 -0.011 0.000 2.093 217 L HA -0.132 4.136 4.340 -0.120 0.000 0.208 217 L C 2.030 178.874 176.870 -0.043 0.000 1.085 217 L CA 0.894 55.685 54.840 -0.082 0.000 0.755 217 L CB -0.335 41.555 42.059 -0.280 0.000 0.904 217 L HN 0.173 nan 8.230 nan 0.000 0.435 218 L N -1.092 120.137 121.223 0.010 0.000 2.465 218 L HA -0.130 4.139 4.340 -0.120 0.000 0.224 218 L C 1.900 178.699 176.870 -0.118 0.000 1.145 218 L CA 0.520 55.355 54.840 -0.009 0.000 0.834 218 L CB -0.500 41.599 42.059 0.065 0.000 0.944 218 L HN 0.381 nan 8.230 nan 0.000 0.451 219 H N -1.378 117.710 119.070 0.031 0.000 2.586 219 H HA 0.184 4.668 4.556 -0.120 0.000 0.273 219 H C 1.005 176.338 175.328 0.009 0.000 0.997 219 H CA -0.110 55.952 56.048 0.024 0.000 1.177 219 H CB 0.736 30.511 29.762 0.021 0.000 1.471 219 H HN 0.102 nan 8.280 nan 0.000 0.538 220 S N 0.916 116.663 115.700 0.078 0.000 2.558 220 S HA -0.069 4.329 4.470 -0.120 0.000 0.291 220 S C 1.379 176.005 174.600 0.043 0.000 1.306 220 S CA -0.082 58.142 58.200 0.040 0.000 1.056 220 S CB 0.722 63.919 63.200 -0.006 0.000 0.836 220 S HN 0.437 nan 8.310 nan 0.000 0.504 221 E N 1.942 122.167 120.200 0.040 0.000 2.482 221 E HA -0.035 4.243 4.350 -0.120 0.000 0.196 221 E C 0.156 176.782 176.600 0.043 0.000 1.047 221 E CA -0.010 56.415 56.400 0.042 0.000 0.869 221 E CB 0.111 29.831 29.700 0.034 0.000 0.836 221 E HN 0.497 nan 8.360 nan 0.000 0.520 222 N N 0.388 119.106 118.700 0.030 0.000 2.422 222 N HA -0.063 4.605 4.740 -0.120 0.000 0.264 222 N C 0.322 175.856 175.510 0.040 0.000 1.063 222 N CA 0.038 53.108 53.050 0.033 0.000 0.959 222 N CB 0.695 39.191 38.487 0.015 0.000 1.087 222 N HN 0.056 nan 8.380 nan 0.000 0.483 223 Y N 4.765 125.034 120.300 -0.052 0.000 2.181 223 Y HA -0.192 4.287 4.550 -0.120 0.000 0.288 223 Y C 1.560 177.424 175.900 -0.060 0.000 1.146 223 Y CA 1.677 59.747 58.100 -0.050 0.000 1.164 223 Y CB 0.068 38.493 38.460 -0.058 0.000 0.982 223 Y HN 0.376 nan 8.280 nan 0.000 0.515 224 V N -0.433 119.413 119.914 -0.113 0.000 2.379 224 V HA -0.257 3.791 4.120 -0.120 0.000 0.245 224 V C 2.266 178.210 176.094 -0.250 0.000 1.044 224 V CA 2.198 64.375 62.300 -0.204 0.000 1.036 224 V CB -1.140 30.676 31.823 -0.012 0.000 0.664 224 V HN 0.464 nan 8.190 nan 0.000 0.453 225 T N -0.030 114.417 114.554 -0.178 0.000 2.624 225 T HA -0.328 3.950 4.350 -0.120 0.000 0.268 225 T C 1.950 176.516 174.700 -0.223 0.000 1.041 225 T CA 2.247 64.214 62.100 -0.223 0.000 1.159 225 T CB -0.251 68.542 68.868 -0.124 0.000 0.863 225 T HN 0.451 nan 8.240 nan 0.000 0.434 226 K N 0.711 121.004 120.400 -0.178 0.000 2.026 226 K HA -0.103 4.145 4.320 -0.120 0.000 0.208 226 K C 2.577 179.075 176.600 -0.169 0.000 1.048 226 K CA 1.229 57.431 56.287 -0.141 0.000 0.929 226 K CB -0.128 32.310 32.500 -0.104 0.000 0.713 226 K HN 0.174 nan 8.250 nan 0.000 0.439 227 R N 0.752 121.067 120.500 -0.308 0.000 2.080 227 R HA -0.182 4.087 4.340 -0.120 0.000 0.236 227 R C 2.330 178.531 176.300 -0.165 0.000 1.137 227 R CA 2.044 57.971 56.100 -0.288 0.000 0.943 227 R CB -0.152 29.830 30.300 -0.529 0.000 0.846 227 R HN 0.326 nan 8.270 nan 0.000 0.431 228 Q N -0.360 119.298 119.800 -0.237 0.000 2.050 228 Q HA -0.112 4.156 4.340 -0.120 0.000 0.202 228 Q C 2.249 178.249 176.000 0.001 0.000 0.980 228 Q CA 2.076 57.742 55.803 -0.228 0.000 0.840 228 Q CB 0.059 28.352 28.738 -0.742 0.000 0.898 228 Q HN 0.333 nan 8.270 nan 0.000 0.424 229 S N 0.864 116.553 115.700 -0.019 0.000 2.383 229 S HA -0.117 4.281 4.470 -0.120 0.000 0.227 229 S C 1.783 176.588 174.600 0.343 0.000 1.026 229 S CA 0.723 59.068 58.200 0.242 0.000 0.981 229 S CB -0.166 63.029 63.200 -0.009 0.000 0.818 229 S HN 0.203 nan 8.310 nan 0.000 0.472 230 L N 1.977 123.306 121.223 0.177 0.000 2.093 230 L HA 0.072 4.340 4.340 -0.120 0.000 0.208 230 L C 2.135 179.082 176.870 0.129 0.000 1.085 230 L CA 1.705 56.649 54.840 0.174 0.000 0.755 230 L CB -0.482 41.637 42.059 0.100 0.000 0.904 230 L HN 0.137 nan 8.230 nan 0.000 0.435 231 K N -0.972 119.482 120.400 0.090 0.000 2.025 231 K HA -0.197 4.051 4.320 -0.120 0.000 0.207 231 K C 2.116 178.744 176.600 0.047 0.000 1.049 231 K CA 1.621 57.923 56.287 0.026 0.000 0.933 231 K CB -0.280 32.244 32.500 0.039 0.000 0.714 231 K HN 0.264 nan 8.250 nan 0.000 0.438 232 L N 1.413 122.751 121.223 0.191 0.000 2.046 232 L HA -0.131 4.138 4.340 -0.120 0.000 0.208 232 L C 2.045 178.988 176.870 0.122 0.000 1.077 232 L CA 1.320 56.280 54.840 0.201 0.000 0.747 232 L CB -0.665 41.621 42.059 0.379 0.000 0.896 232 L HN 0.250 nan 8.230 nan 0.000 0.432 233 L N -0.001 121.318 121.223 0.160 0.000 2.013 233 L HA -0.100 4.168 4.340 -0.120 0.000 0.212 233 L C 2.384 179.249 176.870 -0.009 0.000 1.073 233 L CA 2.260 57.110 54.840 0.018 0.000 0.753 233 L CB -1.502 40.605 42.059 0.079 0.000 0.890 233 L HN 0.340 nan 8.230 nan 0.000 0.432 234 G N -1.477 107.315 108.800 -0.013 0.000 2.440 234 G HA2 -0.270 3.618 3.960 -0.120 0.000 0.218 234 G HA3 -0.270 3.618 3.960 -0.120 0.000 0.218 234 G C 1.461 176.357 174.900 -0.007 0.000 1.154 234 G CA 0.860 45.942 45.100 -0.030 0.000 0.767 234 G HN 0.540 nan 8.290 nan 0.000 0.552 235 E N -0.172 119.983 120.200 -0.074 0.000 2.150 235 E HA 0.038 4.316 4.350 -0.120 0.000 0.193 235 E C 2.530 179.156 176.600 0.043 0.000 0.985 235 E CA 0.256 56.663 56.400 0.012 0.000 0.814 235 E CB -0.098 29.599 29.700 -0.004 0.000 0.752 235 E HN 0.389 nan 8.360 nan 0.000 0.466 236 L N 0.330 121.564 121.223 0.018 0.000 2.072 236 L HA -0.140 4.129 4.340 -0.120 0.000 0.205 236 L C 2.277 179.167 176.870 0.034 0.000 1.079 236 L CA 0.853 55.701 54.840 0.013 0.000 0.752 236 L CB -0.258 41.791 42.059 -0.016 0.000 0.906 236 L HN 0.183 nan 8.230 nan 0.000 0.436 237 L N -0.830 120.405 121.223 0.019 0.000 2.156 237 L HA -0.161 4.108 4.340 -0.120 0.000 0.208 237 L C 2.065 178.970 176.870 0.058 0.000 1.095 237 L CA 0.405 55.249 54.840 0.007 0.000 0.770 237 L CB -0.295 41.735 42.059 -0.049 0.000 0.914 237 L HN 0.268 nan 8.230 nan 0.000 0.439 238 L N -0.604 120.684 121.223 0.108 0.000 2.599 238 L HA 0.069 4.337 4.340 -0.120 0.000 0.230 238 L C 0.766 177.704 176.870 0.114 0.000 1.141 238 L CA 0.795 55.706 54.840 0.119 0.000 0.877 238 L CB -0.898 41.261 42.059 0.166 0.000 1.009 238 L HN 0.219 nan 8.230 nan 0.000 0.447 239 D N 0.979 121.447 120.400 0.113 0.000 2.348 239 D HA 0.002 4.570 4.640 -0.120 0.000 0.253 239 D C 1.268 177.653 176.300 0.142 0.000 1.161 239 D CA -0.294 53.784 54.000 0.130 0.000 0.876 239 D CB 1.442 42.323 40.800 0.135 0.000 1.160 239 D HN 0.098 nan 8.370 nan 0.000 0.459 240 R N 3.990 124.549 120.500 0.099 0.000 2.127 240 R HA -0.196 4.072 4.340 -0.120 0.000 0.238 240 R C 1.272 177.582 176.300 0.017 0.000 1.134 240 R CA 1.362 57.478 56.100 0.027 0.000 0.975 240 R CB -1.313 28.931 30.300 -0.093 0.000 0.865 240 R HN 0.595 nan 8.270 nan 0.000 0.447 241 H N 1.004 120.116 119.070 0.069 0.000 2.457 241 H HA 0.018 4.503 4.556 -0.118 0.000 0.297 241 H C 0.801 176.186 175.328 0.095 0.000 1.092 241 H CA 1.505 57.595 56.048 0.071 0.000 1.309 241 H CB -0.026 29.766 29.762 0.050 0.000 1.382 241 H HN 0.314 nan 8.280 nan 0.000 0.535 242 N N -0.166 118.662 118.700 0.212 0.000 2.251 242 N HA -0.012 4.656 4.740 -0.120 0.000 0.217 242 N C 0.826 176.421 175.510 0.142 0.000 1.124 242 N CA -0.093 53.051 53.050 0.158 0.000 0.843 242 N CB -0.164 38.392 38.487 0.115 0.000 1.024 242 N HN 0.243 nan 8.380 nan 0.000 0.501 243 F N 1.810 121.777 119.950 0.028 0.000 2.120 243 F HA -0.247 4.208 4.527 -0.120 0.000 0.300 243 F C 2.034 177.831 175.800 -0.005 0.000 1.095 243 F CA 1.489 59.489 58.000 0.000 0.000 1.249 243 F CB -0.296 38.694 39.000 -0.016 0.000 0.995 243 F HN -0.017 nan 8.300 nan 0.000 0.480 244 T N 0.852 115.430 114.554 0.039 0.000 2.777 244 T HA -0.144 4.135 4.350 -0.120 0.000 0.266 244 T C 1.926 176.557 174.700 -0.116 0.000 1.040 244 T CA 1.808 63.873 62.100 -0.059 0.000 1.141 244 T CB -0.349 68.551 68.868 0.053 0.000 0.868 244 T HN 0.154 nan 8.240 nan 0.000 0.444 245 I N 1.346 121.910 120.570 -0.009 0.000 2.179 245 I HA -0.152 3.947 4.170 -0.120 0.000 0.242 245 I C 2.484 178.601 176.117 -0.000 0.000 1.088 245 I CA 1.237 62.586 61.300 0.082 0.000 1.357 245 I CB -0.474 37.655 38.000 0.216 0.000 1.051 245 I HN 0.256 nan 8.210 nan 0.000 0.409 246 M N 0.483 120.028 119.600 -0.091 0.000 2.108 246 M HA -0.239 4.169 4.480 -0.120 0.000 0.261 246 M C 2.386 178.531 176.300 -0.258 0.000 1.066 246 M CA 2.574 57.777 55.300 -0.162 0.000 1.107 246 M CB -0.599 31.894 32.600 -0.178 0.000 1.356 246 M HN 0.477 nan 8.290 nan 0.000 0.406 247 T N -1.779 112.536 114.554 -0.399 0.000 2.867 247 T HA -0.134 4.144 4.350 -0.120 0.000 0.268 247 T C 1.856 176.381 174.700 -0.291 0.000 1.057 247 T CA 1.379 63.233 62.100 -0.410 0.000 1.136 247 T CB -0.363 68.189 68.868 -0.527 0.000 0.874 247 T HN 0.456 nan 8.240 nan 0.000 0.466 248 K N -0.087 120.155 120.400 -0.263 0.000 2.002 248 K HA -0.107 4.141 4.320 -0.120 0.000 0.209 248 K C 2.174 178.654 176.600 -0.200 0.000 1.048 248 K CA 1.359 57.474 56.287 -0.287 0.000 0.930 248 K CB -0.391 31.806 32.500 -0.505 0.000 0.714 248 K HN 0.432 nan 8.250 nan 0.000 0.438 249 Y N 1.614 121.773 120.300 -0.235 0.000 2.165 249 Y HA -0.187 4.291 4.550 -0.119 0.000 0.286 249 Y C 1.723 177.443 175.900 -0.300 0.000 1.155 249 Y CA 1.921 59.892 58.100 -0.216 0.000 1.164 249 Y CB -0.055 38.215 38.460 -0.316 0.000 0.978 249 Y HN 0.162 nan 8.280 nan 0.000 0.513 250 I N -1.138 119.172 120.570 -0.432 0.000 3.646 250 I HA 0.079 4.177 4.170 -0.120 0.000 0.301 250 I C 1.580 177.430 176.117 -0.445 0.000 1.276 250 I CA 1.027 61.758 61.300 -0.947 0.000 1.254 250 I CB -0.389 36.992 38.000 -1.033 0.000 1.020 250 I HN 0.226 nan 8.210 nan 0.000 0.473 251 S N -0.545 114.998 115.700 -0.262 0.000 2.535 251 S HA 0.252 4.650 4.470 -0.120 0.000 0.214 251 S C 0.688 175.238 174.600 -0.083 0.000 0.980 251 S CA -0.385 57.728 58.200 -0.145 0.000 0.907 251 S CB -0.025 63.084 63.200 -0.151 0.000 0.790 251 S HN 0.196 nan 8.310 nan 0.000 0.510 252 K N 2.962 123.307 120.400 -0.091 0.000 2.248 252 K HA 0.367 4.615 4.320 -0.120 0.000 0.281 252 K C -2.051 174.549 176.600 0.001 0.000 1.054 252 K CA -2.808 53.441 56.287 -0.062 0.000 0.903 252 K CB 1.091 33.524 32.500 -0.111 0.000 1.077 252 K HN 0.023 nan 8.250 nan 0.000 0.474 253 P HA -0.250 nan 4.420 nan 0.000 0.216 253 P C 0.954 178.245 177.300 -0.015 0.000 1.153 253 P CA 1.483 64.583 63.100 0.001 0.000 0.858 253 P CB 0.322 32.017 31.700 -0.008 0.000 0.789 254 E N -0.244 119.947 120.200 -0.015 0.000 2.265 254 E HA -0.176 4.102 4.350 -0.120 0.000 0.196 254 E C 1.383 177.974 176.600 -0.016 0.000 0.996 254 E CA 1.046 57.441 56.400 -0.008 0.000 0.832 254 E CB -1.122 28.585 29.700 0.011 0.000 0.756 254 E HN 0.254 nan 8.360 nan 0.000 0.491 255 N N 0.854 119.523 118.700 -0.051 0.000 2.250 255 N HA -0.063 4.605 4.740 -0.120 0.000 0.181 255 N C 1.930 177.353 175.510 -0.146 0.000 1.017 255 N CA 0.638 53.647 53.050 -0.068 0.000 0.866 255 N CB -0.388 37.908 38.487 -0.319 0.000 0.985 255 N HN 0.151 nan 8.380 nan 0.000 0.429 256 L N 2.174 123.236 121.223 -0.269 0.000 2.046 256 L HA -0.093 4.176 4.340 -0.120 0.000 0.208 256 L C 2.224 178.934 176.870 -0.267 0.000 1.077 256 L CA 1.739 56.228 54.840 -0.585 0.000 0.747 256 L CB -0.629 41.218 42.059 -0.353 0.000 0.896 256 L HN 0.053 nan 8.230 nan 0.000 0.432 257 K N -0.695 119.625 120.400 -0.134 0.000 2.001 257 K HA -0.273 3.975 4.320 -0.120 0.000 0.214 257 K C 2.229 178.783 176.600 -0.077 0.000 1.050 257 K CA 2.361 58.599 56.287 -0.082 0.000 0.934 257 K CB -0.548 31.930 32.500 -0.037 0.000 0.718 257 K HN 0.335 nan 8.250 nan 0.000 0.443 258 L N 1.001 122.196 121.223 -0.047 0.000 2.012 258 L HA -0.227 4.041 4.340 -0.120 0.000 0.210 258 L C 2.374 179.213 176.870 -0.053 0.000 1.073 258 L CA 1.704 56.526 54.840 -0.031 0.000 0.748 258 L CB -0.336 41.731 42.059 0.014 0.000 0.891 258 L HN 0.296 nan 8.230 nan 0.000 0.431 259 M N -1.349 118.212 119.600 -0.066 0.000 2.117 259 M HA -0.223 4.185 4.480 -0.120 0.000 0.262 259 M C 2.371 178.604 176.300 -0.112 0.000 1.065 259 M CA 1.897 57.172 55.300 -0.042 0.000 1.114 259 M CB -1.079 31.487 32.600 -0.057 0.000 1.361 259 M HN 0.365 nan 8.290 nan 0.000 0.408 260 M N -0.059 119.439 119.600 -0.170 0.000 2.108 260 M HA -0.237 4.171 4.480 -0.120 0.000 0.261 260 M C 1.808 177.944 176.300 -0.273 0.000 1.066 260 M CA 1.419 56.541 55.300 -0.297 0.000 1.107 260 M CB -0.540 31.922 32.600 -0.231 0.000 1.356 260 M HN 0.261 nan 8.290 nan 0.000 0.406 261 N N 0.587 119.191 118.700 -0.161 0.000 2.084 261 N HA -0.087 4.581 4.740 -0.120 0.000 0.190 261 N C 1.665 177.130 175.510 -0.076 0.000 1.030 261 N CA 1.278 54.262 53.050 -0.110 0.000 0.849 261 N CB -0.492 37.961 38.487 -0.057 0.000 1.012 261 N HN 0.347 nan 8.380 nan 0.000 0.423 262 L N 0.688 121.878 121.223 -0.055 0.000 2.265 262 L HA -0.056 4.212 4.340 -0.120 0.000 0.215 262 L C 1.957 178.849 176.870 0.035 0.000 1.117 262 L CA 0.378 55.219 54.840 0.001 0.000 0.782 262 L CB -0.289 41.782 42.059 0.020 0.000 0.914 262 L HN 0.135 nan 8.230 nan 0.000 0.441 263 L N -0.647 120.545 121.223 -0.052 0.000 2.362 263 L HA -0.132 4.136 4.340 -0.120 0.000 0.219 263 L C 2.089 179.020 176.870 0.102 0.000 1.134 263 L CA 0.951 55.770 54.840 -0.034 0.000 0.807 263 L CB -0.232 41.590 42.059 -0.394 0.000 0.927 263 L HN 0.218 nan 8.230 nan 0.000 0.447 264 R N -0.791 119.720 120.500 0.017 0.000 2.468 264 R HA 0.098 4.366 4.340 -0.120 0.000 0.280 264 R C -0.061 176.303 176.300 0.106 0.000 0.963 264 R CA -0.258 55.895 56.100 0.090 0.000 1.083 264 R CB 0.112 30.405 30.300 -0.011 0.000 1.200 264 R HN 0.201 nan 8.270 nan 0.000 0.541 265 D N 1.609 122.075 120.400 0.110 0.000 2.390 265 D HA -0.083 4.485 4.640 -0.120 0.000 0.236 265 D C 1.192 177.567 176.300 0.126 0.000 1.189 265 D CA 0.448 54.512 54.000 0.108 0.000 0.887 265 D CB 1.019 41.888 40.800 0.114 0.000 1.198 265 D HN 0.073 nan 8.370 nan 0.000 0.444 266 K N 0.315 120.778 120.400 0.105 0.000 2.217 266 K HA -0.045 4.203 4.320 -0.120 0.000 0.202 266 K C 0.778 177.442 176.600 0.107 0.000 1.051 266 K CA 0.281 56.624 56.287 0.094 0.000 0.952 266 K CB 0.010 32.548 32.500 0.064 0.000 0.736 266 K HN 0.137 nan 8.250 nan 0.000 0.453 267 S N 1.251 117.037 115.700 0.144 0.000 2.481 267 S HA 0.083 4.481 4.470 -0.120 0.000 0.276 267 S C 1.027 175.726 174.600 0.166 0.000 1.247 267 S CA -0.726 57.580 58.200 0.177 0.000 1.053 267 S CB 0.971 64.355 63.200 0.307 0.000 0.925 267 S HN 0.449 nan 8.310 nan 0.000 0.491 268 R N 4.582 125.154 120.500 0.119 0.000 2.091 268 R HA -0.151 4.118 4.340 -0.120 0.000 0.238 268 R C 1.456 177.831 176.300 0.124 0.000 1.136 268 R CA 2.054 58.205 56.100 0.085 0.000 0.959 268 R CB -0.383 29.914 30.300 -0.005 0.000 0.856 268 R HN 0.703 nan 8.270 nan 0.000 0.437 269 N N 0.966 119.749 118.700 0.138 0.000 2.043 269 N HA -0.185 4.483 4.740 -0.120 0.000 0.193 269 N C 1.857 177.492 175.510 0.208 0.000 1.037 269 N CA 1.484 54.637 53.050 0.172 0.000 0.851 269 N CB -0.348 38.234 38.487 0.158 0.000 1.027 269 N HN 0.217 nan 8.380 nan 0.000 0.422 270 I N 2.322 122.993 120.570 0.168 0.000 2.151 270 I HA -0.280 3.819 4.170 -0.120 0.000 0.243 270 I C 2.542 178.792 176.117 0.222 0.000 1.080 270 I CA 1.347 62.732 61.300 0.143 0.000 1.339 270 I CB -1.397 36.668 38.000 0.109 0.000 1.039 270 I HN 0.395 nan 8.210 nan 0.000 0.409 271 Q N -0.280 119.692 119.800 0.286 0.000 2.226 271 Q HA -0.233 4.036 4.340 -0.120 0.000 0.204 271 Q C 2.315 178.678 176.000 0.605 0.000 0.975 271 Q CA 1.537 57.587 55.803 0.412 0.000 0.866 271 Q CB -0.852 28.183 28.738 0.495 0.000 0.915 271 Q HN 0.406 nan 8.270 nan 0.000 0.440 272 F N 2.190 122.333 119.950 0.322 0.000 2.163 272 F HA -0.006 4.449 4.527 -0.120 0.000 0.297 272 F C 1.753 177.764 175.800 0.351 0.000 1.094 272 F CA 1.382 59.549 58.000 0.278 0.000 1.290 272 F CB 0.076 39.076 39.000 0.001 0.000 1.017 272 F HN 0.023 nan 8.300 nan 0.000 0.483 273 E N -0.126 120.203 120.200 0.215 0.000 2.208 273 E HA -0.098 4.180 4.350 -0.120 0.000 0.193 273 E C 2.320 179.031 176.600 0.185 0.000 0.988 273 E CA 0.741 57.206 56.400 0.108 0.000 0.828 273 E CB -0.287 29.468 29.700 0.092 0.000 0.763 273 E HN 0.448 nan 8.360 nan 0.000 0.478 274 A N 1.063 124.026 122.820 0.237 0.000 1.902 274 A HA -0.200 4.048 4.320 -0.120 0.000 0.217 274 A C 1.953 179.725 177.584 0.314 0.000 1.181 274 A CA 1.036 53.215 52.037 0.237 0.000 0.623 274 A CB -0.760 18.349 19.000 0.182 0.000 0.818 274 A HN 0.356 nan 8.150 nan 0.000 0.443 275 F N 0.212 120.318 119.950 0.260 0.000 2.091 275 F HA -0.293 4.162 4.527 -0.120 0.000 0.299 275 F C 2.166 178.165 175.800 0.331 0.000 1.103 275 F CA 2.485 60.693 58.000 0.346 0.000 1.228 275 F CB -0.624 38.702 39.000 0.542 0.000 0.984 275 F HN 0.522 nan 8.300 nan 0.000 0.477 276 H N -1.010 118.180 119.070 0.200 0.000 2.426 276 H HA -0.150 4.335 4.556 -0.119 0.000 0.298 276 H C 1.926 177.298 175.328 0.072 0.000 1.107 276 H CA 1.985 58.083 56.048 0.082 0.000 1.298 276 H CB -0.040 29.736 29.762 0.023 0.000 1.377 276 H HN 0.225 nan 8.280 nan 0.000 0.519 277 V N -0.384 119.722 119.914 0.320 0.000 2.575 277 V HA -0.115 3.934 4.120 -0.120 0.000 0.242 277 V C 1.996 178.314 176.094 0.372 0.000 1.045 277 V CA 1.179 63.679 62.300 0.334 0.000 1.065 277 V CB -0.703 31.333 31.823 0.355 0.000 0.717 277 V HN 0.402 nan 8.190 nan 0.000 0.467 278 F N 2.911 122.927 119.950 0.109 0.000 2.091 278 F HA -0.295 4.160 4.527 -0.120 0.000 0.299 278 F C 2.536 178.337 175.800 0.001 0.000 1.103 278 F CA 2.470 60.467 58.000 -0.005 0.000 1.228 278 F CB -0.348 38.572 39.000 -0.133 0.000 0.984 278 F HN 0.210 nan 8.300 nan 0.000 0.477 279 K N -0.222 120.045 120.400 -0.222 0.000 2.218 279 K HA -0.152 4.096 4.320 -0.120 0.000 0.205 279 K C 1.681 178.173 176.600 -0.180 0.000 1.046 279 K CA 1.955 58.041 56.287 -0.336 0.000 0.933 279 K CB -1.038 31.210 32.500 -0.421 0.000 0.728 279 K HN 0.335 nan 8.250 nan 0.000 0.454 280 V N 0.685 120.564 119.914 -0.060 0.000 2.488 280 V HA -0.128 3.920 4.120 -0.120 0.000 0.246 280 V C 1.960 178.001 176.094 -0.088 0.000 1.046 280 V CA 1.229 63.500 62.300 -0.049 0.000 1.053 280 V CB -0.686 31.113 31.823 -0.040 0.000 0.679 280 V HN 0.166 nan 8.190 nan 0.000 0.458 281 F N 0.261 120.080 119.950 -0.219 0.000 2.161 281 F HA -0.164 4.291 4.527 -0.120 0.000 0.300 281 F C 2.192 177.830 175.800 -0.271 0.000 1.089 281 F CA 1.672 59.532 58.000 -0.234 0.000 1.282 281 F CB -0.648 38.181 39.000 -0.285 0.000 1.010 281 F HN -0.007 nan 8.300 nan 0.000 0.485 282 V N -1.063 118.739 119.914 -0.186 0.000 2.685 282 V HA -0.002 4.046 4.120 -0.120 0.000 0.244 282 V C 2.381 178.407 176.094 -0.114 0.000 1.054 282 V CA 1.142 63.312 62.300 -0.216 0.000 1.076 282 V CB -1.022 30.575 31.823 -0.378 0.000 0.725 282 V HN 0.278 nan 8.190 nan 0.000 0.467 283 A N 0.725 123.523 122.820 -0.036 0.000 2.067 283 A HA -0.133 4.116 4.320 -0.120 0.000 0.219 283 A C 1.359 178.979 177.584 0.060 0.000 1.158 283 A CA 0.940 53.047 52.037 0.116 0.000 0.661 283 A CB -0.787 18.326 19.000 0.187 0.000 0.801 283 A HN 0.568 nan 8.150 nan 0.000 0.452 284 N N 0.698 119.391 118.700 -0.012 0.000 2.414 284 N HA 0.094 4.762 4.740 -0.120 0.000 0.268 284 N C -1.850 173.651 175.510 -0.014 0.000 1.286 284 N CA -1.452 51.583 53.050 -0.026 0.000 0.896 284 N CB 0.880 39.316 38.487 -0.084 0.000 1.093 284 N HN 0.042 nan 8.380 nan 0.000 0.480 285 P HA 0.019 nan 4.420 nan 0.000 0.231 285 P C -0.743 176.553 177.300 -0.007 0.000 1.168 285 P CA 0.956 64.061 63.100 0.007 0.000 0.779 285 P CB 0.174 31.890 31.700 0.027 0.000 0.844 286 N N 0.021 118.712 118.700 -0.016 0.000 2.761 286 N HA 0.135 4.803 4.740 -0.120 0.000 0.317 286 N C -0.444 175.042 175.510 -0.041 0.000 1.546 286 N CA -0.352 52.684 53.050 -0.024 0.000 1.015 286 N CB 0.131 38.606 38.487 -0.019 0.000 1.343 286 N HN -0.002 nan 8.380 nan 0.000 0.504 287 K N 1.177 121.554 120.400 -0.038 0.000 2.368 287 K HA 0.058 4.306 4.320 -0.120 0.000 0.282 287 K C 0.821 177.400 176.600 -0.035 0.000 1.035 287 K CA -0.100 56.163 56.287 -0.040 0.000 0.973 287 K CB 0.462 32.943 32.500 -0.031 0.000 0.957 287 K HN 0.295 nan 8.250 nan 0.000 0.474 288 T N -0.243 114.288 114.554 -0.039 0.000 2.802 288 T HA -0.042 4.236 4.350 -0.120 0.000 0.305 288 T C 1.268 175.954 174.700 -0.023 0.000 1.053 288 T CA -0.574 61.505 62.100 -0.034 0.000 1.058 288 T CB 1.042 69.885 68.868 -0.042 0.000 0.988 288 T HN 0.489 nan 8.240 nan 0.000 0.539 289 Q N 1.188 120.975 119.800 -0.022 0.000 2.061 289 Q HA 0.021 4.289 4.340 -0.120 0.000 0.204 289 Q C -0.690 175.302 176.000 -0.014 0.000 0.984 289 Q CA 1.924 57.717 55.803 -0.017 0.000 0.846 289 Q CB -1.679 27.049 28.738 -0.016 0.000 0.902 289 Q HN 0.647 nan 8.270 nan 0.000 0.421 290 P HA -0.128 nan 4.420 nan 0.000 0.220 290 P C 0.834 178.131 177.300 -0.005 0.000 1.148 290 P CA 0.938 64.032 63.100 -0.011 0.000 0.803 290 P CB 0.013 31.705 31.700 -0.013 0.000 0.782 291 I N -1.442 119.128 120.570 0.000 0.000 2.233 291 I HA -0.127 3.971 4.170 -0.120 0.000 0.243 291 I C 2.112 178.231 176.117 0.004 0.000 1.093 291 I CA 1.099 62.409 61.300 0.016 0.000 1.380 291 I CB -1.411 36.608 38.000 0.032 0.000 1.067 291 I HN -0.034 nan 8.210 nan 0.000 0.413 292 L N 1.126 122.346 121.223 -0.006 0.000 2.042 292 L HA -0.223 4.045 4.340 -0.120 0.000 0.210 292 L C 2.047 178.912 176.870 -0.008 0.000 1.076 292 L CA 1.839 56.673 54.840 -0.010 0.000 0.749 292 L CB -1.007 41.043 42.059 -0.014 0.000 0.893 292 L HN 0.198 nan 8.230 nan 0.000 0.432 293 D N -0.702 119.693 120.400 -0.008 0.000 2.123 293 D HA -0.192 4.376 4.640 -0.120 0.000 0.196 293 D C 2.349 178.645 176.300 -0.007 0.000 0.992 293 D CA 1.421 55.416 54.000 -0.008 0.000 0.833 293 D CB -0.086 40.709 40.800 -0.009 0.000 0.954 293 D HN 0.360 nan 8.370 nan 0.000 0.455 294 I N 0.152 120.718 120.570 -0.007 0.000 2.353 294 I HA -0.180 3.918 4.170 -0.120 0.000 0.248 294 I C 2.221 178.337 176.117 -0.002 0.000 1.119 294 I CA 0.539 61.834 61.300 -0.008 0.000 1.417 294 I CB -0.022 37.970 38.000 -0.013 0.000 1.078 294 I HN -0.012 nan 8.210 nan 0.000 0.421 295 L N -0.049 121.176 121.223 0.003 0.000 2.072 295 L HA -0.166 4.102 4.340 -0.120 0.000 0.205 295 L C 2.467 179.342 176.870 0.008 0.000 1.079 295 L CA 1.140 55.988 54.840 0.013 0.000 0.752 295 L CB -0.462 41.599 42.059 0.003 0.000 0.906 295 L HN 0.231 nan 8.230 nan 0.000 0.436 296 L N -0.101 121.122 121.223 0.000 0.000 2.093 296 L HA -0.203 4.065 4.340 -0.120 0.000 0.208 296 L C 2.623 179.493 176.870 0.000 0.000 1.085 296 L CA 1.042 55.882 54.840 -0.000 0.000 0.755 296 L CB -0.331 41.725 42.059 -0.004 0.000 0.904 296 L HN 0.171 nan 8.230 nan 0.000 0.435 297 K N 0.305 120.703 120.400 -0.003 0.000 2.097 297 K HA -0.107 4.141 4.320 -0.120 0.000 0.206 297 K C 1.265 177.862 176.600 -0.005 0.000 1.049 297 K CA 1.272 57.556 56.287 -0.005 0.000 0.933 297 K CB 0.090 32.584 32.500 -0.009 0.000 0.717 297 K HN 0.276 nan 8.250 nan 0.000 0.442 298 N N 0.283 118.980 118.700 -0.005 0.000 2.273 298 N HA -0.027 4.641 4.740 -0.120 0.000 0.231 298 N C 0.615 176.130 175.510 0.009 0.000 1.134 298 N CA -0.040 53.005 53.050 -0.007 0.000 0.856 298 N CB 0.729 39.200 38.487 -0.026 0.000 1.068 298 N HN 0.338 nan 8.380 nan 0.000 0.510 299 Q N 1.499 121.307 119.800 0.014 0.000 2.014 299 Q HA -0.175 4.094 4.340 -0.120 0.000 0.207 299 Q C 1.945 177.964 176.000 0.031 0.000 0.993 299 Q CA 2.177 57.994 55.803 0.022 0.000 0.850 299 Q CB 0.034 28.780 28.738 0.014 0.000 0.916 299 Q HN 0.368 nan 8.270 nan 0.000 0.417 300 A N 0.883 123.718 122.820 0.025 0.000 1.933 300 A HA -0.199 4.049 4.320 -0.120 0.000 0.218 300 A C 1.932 179.543 177.584 0.044 0.000 1.175 300 A CA 1.718 53.774 52.037 0.032 0.000 0.628 300 A CB -0.399 18.615 19.000 0.024 0.000 0.814 300 A HN 0.389 nan 8.150 nan 0.000 0.444 301 K N -0.324 120.097 120.400 0.035 0.000 2.057 301 K HA -0.012 4.236 4.320 -0.120 0.000 0.206 301 K C 1.868 178.513 176.600 0.075 0.000 1.050 301 K CA 1.248 57.561 56.287 0.044 0.000 0.935 301 K CB -0.421 32.082 32.500 0.006 0.000 0.715 301 K HN 0.443 nan 8.250 nan 0.000 0.439 302 L N 1.055 122.311 121.223 0.055 0.000 2.027 302 L HA -0.157 4.112 4.340 -0.120 0.000 0.206 302 L C 2.445 179.408 176.870 0.155 0.000 1.074 302 L CA 1.075 55.969 54.840 0.090 0.000 0.745 302 L CB -0.425 41.688 42.059 0.090 0.000 0.898 302 L HN 0.110 nan 8.230 nan 0.000 0.433 303 I N -0.278 120.359 120.570 0.112 0.000 2.163 303 I HA -0.312 3.786 4.170 -0.120 0.000 0.243 303 I C 2.609 178.790 176.117 0.107 0.000 1.085 303 I CA 1.361 62.722 61.300 0.101 0.000 1.347 303 I CB -0.247 37.792 38.000 0.066 0.000 1.044 303 I HN 0.271 nan 8.210 nan 0.000 0.408 304 E N 1.074 121.339 120.200 0.108 0.000 2.047 304 E HA -0.259 4.020 4.350 -0.120 0.000 0.191 304 E C 2.045 178.722 176.600 0.129 0.000 0.987 304 E CA 1.462 57.923 56.400 0.101 0.000 0.799 304 E CB -0.408 29.346 29.700 0.090 0.000 0.752 304 E HN 0.401 nan 8.360 nan 0.000 0.449 305 F N 0.481 120.443 119.950 0.021 0.000 2.095 305 F HA -0.164 4.291 4.527 -0.120 0.000 0.298 305 F C 1.849 177.688 175.800 0.064 0.000 1.104 305 F CA 1.577 59.587 58.000 0.017 0.000 1.232 305 F CB -0.155 38.809 39.000 -0.061 0.000 0.987 305 F HN 0.046 nan 8.300 nan 0.000 0.475 306 L N -0.742 120.594 121.223 0.189 0.000 2.141 306 L HA -0.194 4.074 4.340 -0.120 0.000 0.209 306 L C 2.458 179.378 176.870 0.083 0.000 1.094 306 L CA 1.147 56.084 54.840 0.160 0.000 0.763 306 L CB -0.733 41.472 42.059 0.244 0.000 0.908 306 L HN 0.060 nan 8.230 nan 0.000 0.437 307 S N -0.672 115.060 115.700 0.054 0.000 2.419 307 S HA -0.079 4.319 4.470 -0.120 0.000 0.233 307 S C 1.534 176.130 174.600 -0.007 0.000 1.016 307 S CA 1.124 59.338 58.200 0.023 0.000 0.974 307 S CB 0.017 63.234 63.200 0.028 0.000 0.786 307 S HN 0.248 nan 8.310 nan 0.000 0.492 308 K N 0.384 120.764 120.400 -0.033 0.000 2.478 308 K HA 0.256 4.505 4.320 -0.120 0.000 0.205 308 K C -0.703 175.851 176.600 -0.077 0.000 1.033 308 K CA -0.288 55.966 56.287 -0.055 0.000 1.091 308 K CB 0.140 32.608 32.500 -0.053 0.000 0.844 308 K HN 0.265 nan 8.250 nan 0.000 0.507 309 F N 3.275 123.071 119.950 -0.257 0.000 2.404 309 F HA 0.094 4.549 4.527 -0.120 0.000 0.359 309 F C 0.390 176.183 175.800 -0.013 0.000 1.134 309 F CA -0.299 57.538 58.000 -0.272 0.000 1.160 309 F CB 0.190 38.990 39.000 -0.332 0.000 1.186 309 F HN 0.186 nan 8.300 nan 0.000 0.526 310 Q N 3.690 123.214 119.800 -0.460 0.000 2.423 310 Q HA -0.335 3.933 4.340 -0.120 0.000 0.332 310 Q C 0.595 176.524 176.000 -0.119 0.000 1.355 310 Q CA 0.585 56.164 55.803 -0.373 0.000 0.947 310 Q CB -1.310 27.037 28.738 -0.652 0.000 1.189 310 Q HN 0.693 nan 8.270 nan 0.000 0.418 311 N N 1.439 120.086 118.700 -0.088 0.000 2.364 311 N HA -0.126 4.542 4.740 -0.120 0.000 0.183 311 N C 1.232 176.717 175.510 -0.041 0.000 1.022 311 N CA 1.607 54.632 53.050 -0.042 0.000 0.883 311 N CB -0.044 38.416 38.487 -0.043 0.000 0.965 311 N HN 0.636 nan 8.380 nan 0.000 0.438 312 D N -0.410 119.945 120.400 -0.076 0.000 2.347 312 D HA -0.123 4.445 4.640 -0.120 0.000 0.215 312 D C 0.552 176.792 176.300 -0.100 0.000 0.976 312 D CA 0.131 54.083 54.000 -0.081 0.000 0.884 312 D CB -0.208 40.536 40.800 -0.092 0.000 0.915 312 D HN 0.087 nan 8.370 nan 0.000 0.526 313 R N 0.830 121.258 120.500 -0.120 0.000 2.441 313 R HA 0.103 4.372 4.340 -0.120 0.000 0.300 313 R C 0.538 176.824 176.300 -0.022 0.000 1.284 313 R CA 0.048 56.054 56.100 -0.157 0.000 1.069 313 R CB 0.145 30.230 30.300 -0.358 0.000 1.087 313 R HN -0.081 nan 8.270 nan 0.000 0.519 314 T N 1.945 116.478 114.554 -0.036 0.000 3.021 314 T HA -0.028 4.250 4.350 -0.120 0.000 0.245 314 T C 0.350 175.062 174.700 0.019 0.000 1.028 314 T CA 0.763 62.862 62.100 -0.002 0.000 1.139 314 T CB 0.316 69.173 68.868 -0.019 0.000 0.884 314 T HN 0.688 nan 8.240 nan 0.000 0.457 315 E N 0.829 121.035 120.200 0.011 0.000 2.685 315 E HA 0.261 4.539 4.350 -0.120 0.000 0.208 315 E C -0.470 176.159 176.600 0.048 0.000 0.996 315 E CA -0.305 56.112 56.400 0.027 0.000 1.054 315 E CB 0.035 29.744 29.700 0.014 0.000 1.075 315 E HN 0.078 nan 8.360 nan 0.000 0.460 316 D N 1.640 122.084 120.400 0.074 0.000 2.422 316 D HA 0.057 4.625 4.640 -0.120 0.000 0.227 316 D C 0.271 176.678 176.300 0.178 0.000 1.190 316 D CA -0.031 54.048 54.000 0.131 0.000 0.905 316 D CB 0.616 41.501 40.800 0.141 0.000 1.034 316 D HN 0.196 nan 8.370 nan 0.000 0.507 317 E N 1.942 122.218 120.200 0.128 0.000 2.204 317 E HA -0.181 4.098 4.350 -0.120 0.000 0.194 317 E C 1.506 178.184 176.600 0.129 0.000 0.989 317 E CA 0.485 56.950 56.400 0.109 0.000 0.824 317 E CB 0.336 30.080 29.700 0.074 0.000 0.756 317 E HN 0.597 nan 8.360 nan 0.000 0.477 318 Q N 0.168 120.067 119.800 0.165 0.000 2.020 318 Q HA -0.209 4.060 4.340 -0.120 0.000 0.202 318 Q C 2.058 178.219 176.000 0.267 0.000 0.982 318 Q CA 1.349 57.263 55.803 0.185 0.000 0.838 318 Q CB -0.208 28.642 28.738 0.186 0.000 0.899 318 Q HN 0.260 nan 8.270 nan 0.000 0.423 319 F N 1.965 122.018 119.950 0.172 0.000 2.120 319 F HA -0.275 4.180 4.527 -0.119 0.000 0.300 319 F C 1.716 177.590 175.800 0.123 0.000 1.095 319 F CA 1.907 60.012 58.000 0.175 0.000 1.249 319 F CB -0.429 38.667 39.000 0.160 0.000 0.995 319 F HN 0.200 nan 8.300 nan 0.000 0.480 320 N N 0.695 119.394 118.700 -0.002 0.000 2.106 320 N HA -0.158 4.511 4.740 -0.120 0.000 0.188 320 N C 1.523 177.009 175.510 -0.039 0.000 1.029 320 N CA 1.698 54.679 53.050 -0.115 0.000 0.848 320 N CB -0.785 37.704 38.487 0.003 0.000 1.007 320 N HN 0.310 nan 8.380 nan 0.000 0.423 321 D N 0.945 121.372 120.400 0.046 0.000 2.144 321 D HA -0.087 4.481 4.640 -0.120 0.000 0.200 321 D C 1.724 178.102 176.300 0.130 0.000 0.978 321 D CA 0.736 54.781 54.000 0.074 0.000 0.833 321 D CB -0.179 40.659 40.800 0.064 0.000 0.961 321 D HN 0.439 nan 8.370 nan 0.000 0.470 322 E N 0.731 121.034 120.200 0.172 0.000 2.058 322 E HA -0.160 4.118 4.350 -0.120 0.000 0.194 322 E C 2.023 178.847 176.600 0.374 0.000 0.997 322 E CA 0.852 57.434 56.400 0.305 0.000 0.801 322 E CB 0.021 29.993 29.700 0.454 0.000 0.746 322 E HN 0.244 nan 8.360 nan 0.000 0.450 323 K N 0.155 120.700 120.400 0.242 0.000 2.063 323 K HA -0.117 4.132 4.320 -0.120 0.000 0.208 323 K C 2.306 179.001 176.600 0.158 0.000 1.048 323 K CA 1.590 57.992 56.287 0.191 0.000 0.928 323 K CB -0.180 32.239 32.500 -0.135 0.000 0.713 323 K HN 0.090 nan 8.250 nan 0.000 0.442 324 T N 0.461 115.083 114.554 0.114 0.000 2.684 324 T HA -0.208 4.070 4.350 -0.120 0.000 0.267 324 T C 1.583 176.377 174.700 0.157 0.000 1.036 324 T CA 1.438 63.605 62.100 0.111 0.000 1.148 324 T CB -0.431 68.493 68.868 0.094 0.000 0.863 324 T HN 0.282 nan 8.240 nan 0.000 0.436 325 Y N 1.821 122.163 120.300 0.069 0.000 2.145 325 Y HA -0.037 4.441 4.550 -0.120 0.000 0.286 325 Y C 2.023 177.962 175.900 0.066 0.000 1.145 325 Y CA 1.013 59.150 58.100 0.061 0.000 1.148 325 Y CB -0.561 37.935 38.460 0.059 0.000 0.981 325 Y HN 0.118 nan 8.280 nan 0.000 0.507 326 L N -1.254 120.019 121.223 0.084 0.000 2.046 326 L HA -0.222 4.046 4.340 -0.120 0.000 0.208 326 L C 2.366 179.239 176.870 0.005 0.000 1.077 326 L CA 1.174 56.018 54.840 0.007 0.000 0.747 326 L CB -0.885 41.294 42.059 0.200 0.000 0.896 326 L HN 0.128 nan 8.230 nan 0.000 0.432 327 V N 0.160 120.113 119.914 0.065 0.000 2.295 327 V HA -0.318 3.731 4.120 -0.120 0.000 0.246 327 V C 2.617 178.711 176.094 -0.001 0.000 1.049 327 V CA 1.951 64.284 62.300 0.054 0.000 1.024 327 V CB -0.513 31.353 31.823 0.072 0.000 0.648 327 V HN 0.441 nan 8.190 nan 0.000 0.447 328 K N -0.587 119.797 120.400 -0.027 0.000 2.032 328 K HA -0.257 3.991 4.320 -0.120 0.000 0.209 328 K C 2.344 178.879 176.600 -0.108 0.000 1.048 328 K CA 1.705 57.961 56.287 -0.053 0.000 0.927 328 K CB -0.158 32.319 32.500 -0.039 0.000 0.712 328 K HN 0.368 nan 8.250 nan 0.000 0.441 329 Q N 0.463 120.130 119.800 -0.222 0.000 2.061 329 Q HA -0.175 4.093 4.340 -0.120 0.000 0.204 329 Q C 2.242 178.168 176.000 -0.122 0.000 0.984 329 Q CA 1.645 57.303 55.803 -0.243 0.000 0.846 329 Q CB -0.279 28.217 28.738 -0.404 0.000 0.902 329 Q HN 0.445 nan 8.270 nan 0.000 0.421 330 I N 0.102 120.625 120.570 -0.078 0.000 2.439 330 I HA -0.208 3.891 4.170 -0.120 0.000 0.251 330 I C 2.669 178.777 176.117 -0.015 0.000 1.139 330 I CA 0.702 61.985 61.300 -0.028 0.000 1.438 330 I CB -0.195 37.818 38.000 0.021 0.000 1.085 330 I HN 0.120 nan 8.210 nan 0.000 0.427 331 R N 0.782 121.273 120.500 -0.015 0.000 2.092 331 R HA -0.168 4.100 4.340 -0.120 0.000 0.231 331 R C 1.223 177.514 176.300 -0.014 0.000 1.119 331 R CA 1.511 57.607 56.100 -0.007 0.000 0.970 331 R CB -0.117 30.182 30.300 -0.002 0.000 0.864 331 R HN 0.269 nan 8.270 nan 0.000 0.440 332 D N 0.622 121.004 120.400 -0.029 0.000 2.378 332 D HA -0.004 4.564 4.640 -0.120 0.000 0.227 332 D C 0.136 176.420 176.300 -0.026 0.000 1.012 332 D CA 0.413 54.396 54.000 -0.028 0.000 0.905 332 D CB 0.028 40.803 40.800 -0.040 0.000 0.895 332 D HN 0.214 nan 8.370 nan 0.000 0.532 333 L N 1.395 122.603 121.223 -0.025 0.000 2.418 333 L HA 0.088 4.357 4.340 -0.120 0.000 0.274 333 L C 0.807 177.669 176.870 -0.013 0.000 1.135 333 L CA 0.223 55.050 54.840 -0.021 0.000 0.870 333 L CB 0.512 42.559 42.059 -0.020 0.000 1.154 333 L HN -0.342 nan 8.230 nan 0.000 0.462 334 K N 4.327 124.720 120.400 -0.012 0.000 2.164 334 K HA 0.408 4.656 4.320 -0.120 0.000 0.258 334 K C -0.481 176.114 176.600 -0.008 0.000 0.951 334 K CA -0.774 55.508 56.287 -0.008 0.000 0.844 334 K CB 2.283 34.779 32.500 -0.007 0.000 1.099 334 K HN 0.471 nan 8.250 nan 0.000 0.435 335 R N 3.102 123.599 120.500 -0.006 0.000 2.221 335 R HA 0.264 4.532 4.340 -0.120 0.000 0.327 335 R C -1.780 174.517 176.300 -0.005 0.000 1.033 335 R CA -1.192 54.905 56.100 -0.005 0.000 0.887 335 R CB 0.461 30.759 30.300 -0.004 0.000 1.057 335 R HN 0.445 nan 8.270 nan 0.000 0.455 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 336 P CB 0.000 31.696 31.700 -0.006 0.000 0.726