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 3nnl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNREQVEQLK QEYEEKGYCQ IKKIFDFSAI KTIQKTLDQA KQESQISXXX DATA SEQUENCE XXXXXXXXXD IDTNDHAYDL VKYDFVSSFI QEKLALLNYI TGKNLMIMHN DATA SEQUENCE ALFSVEPNHK GLPWHVGVGS FSFTKTEDFG ASIWIPLDKI TKEHRGGMQY DATA SEQUENCE VSTKIFPGQF YYSVFDLHLK NNIKWDESQG DLNEYVANAN TIYNKITEDV DATA SEQUENCE IDYTIKDGYE EDEYNLGDAF FFNKYVLHQS VPLKPGLHKL RRAFVIRLVD DATA SEQUENCE YDTRVDEERL GLFSKYSQLH SRYYKTLPRY NKDSVLVMVS RAVQKGLKSP DATA SEQUENCE YLRDIPHVQQ TLAARMAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 N N 0.354 119.054 118.700 -0.001 0.000 2.120 2 N HA -0.085 4.671 4.740 0.027 0.000 0.188 2 N C 0.579 176.090 175.510 0.001 0.000 1.024 2 N CA 2.762 55.814 53.050 0.004 0.000 0.852 2 N CB 0.103 38.598 38.487 0.013 0.000 1.003 2 N HN 0.594 nan 8.380 nan 0.000 0.424 3 R N -1.451 119.051 120.500 0.003 0.000 1.990 3 R HA -0.184 4.172 4.340 0.027 0.000 0.170 3 R C 1.481 177.796 176.300 0.026 0.000 0.838 3 R CA 1.525 57.627 56.100 0.003 0.000 1.832 3 R CB -1.460 28.834 30.300 -0.010 0.000 0.858 3 R HN 0.307 nan 8.270 nan 0.000 0.637 4 E N 1.150 121.365 120.200 0.025 0.000 2.107 4 E HA -0.084 4.282 4.350 0.027 0.000 0.191 4 E C 1.872 178.498 176.600 0.043 0.000 0.982 4 E CA 1.256 57.675 56.400 0.033 0.000 0.809 4 E CB 0.114 29.830 29.700 0.025 0.000 0.756 4 E HN 0.390 nan 8.360 nan 0.000 0.459 5 Q N -0.068 119.756 119.800 0.040 0.000 2.020 5 Q HA -0.139 4.217 4.340 0.027 0.000 0.202 5 Q C 2.314 178.350 176.000 0.061 0.000 0.982 5 Q CA 1.628 57.460 55.803 0.048 0.000 0.838 5 Q CB 0.084 28.846 28.738 0.040 0.000 0.899 5 Q HN 0.236 nan 8.270 nan 0.000 0.423 6 V N 1.501 121.452 119.914 0.062 0.000 2.453 6 V HA -0.245 3.891 4.120 0.027 0.000 0.252 6 V C 2.065 178.241 176.094 0.137 0.000 1.068 6 V CA 1.676 64.033 62.300 0.094 0.000 1.070 6 V CB -0.441 31.437 31.823 0.092 0.000 0.664 6 V HN 0.310 nan 8.190 nan 0.000 0.461 7 E N -0.422 119.850 120.200 0.120 0.000 2.158 7 E HA -0.136 4.230 4.350 0.027 0.000 0.191 7 E C 2.296 178.941 176.600 0.075 0.000 0.982 7 E CA 0.748 57.218 56.400 0.118 0.000 0.823 7 E CB -0.129 29.631 29.700 0.101 0.000 0.766 7 E HN 0.683 nan 8.360 nan 0.000 0.468 8 Q N 0.220 120.061 119.800 0.068 0.000 2.119 8 Q HA -0.054 4.302 4.340 0.027 0.000 0.201 8 Q C 2.396 178.441 176.000 0.074 0.000 0.972 8 Q CA 0.821 56.662 55.803 0.063 0.000 0.847 8 Q CB -0.022 28.753 28.738 0.061 0.000 0.903 8 Q HN 0.240 nan 8.270 nan 0.000 0.433 9 L N 0.568 121.840 121.223 0.082 0.000 1.994 9 L HA -0.244 4.112 4.340 0.027 0.000 0.208 9 L C 2.547 179.475 176.870 0.097 0.000 1.071 9 L CA 1.448 56.346 54.840 0.097 0.000 0.745 9 L CB -0.493 41.615 42.059 0.081 0.000 0.892 9 L HN 0.181 nan 8.230 nan 0.000 0.431 10 K N -0.011 120.416 120.400 0.045 0.000 2.032 10 K HA -0.301 4.035 4.320 0.027 0.000 0.209 10 K C 2.239 178.871 176.600 0.053 0.000 1.048 10 K CA 1.876 58.156 56.287 -0.011 0.000 0.927 10 K CB -0.071 32.321 32.500 -0.180 0.000 0.712 10 K HN 0.061 nan 8.250 nan 0.000 0.441 11 Q N 1.127 120.951 119.800 0.040 0.000 2.096 11 Q HA -0.206 4.150 4.340 0.027 0.000 0.204 11 Q C 1.805 177.827 176.000 0.037 0.000 0.982 11 Q CA 2.144 57.967 55.803 0.034 0.000 0.850 11 Q CB -0.110 28.646 28.738 0.030 0.000 0.901 11 Q HN 0.470 nan 8.270 nan 0.000 0.422 12 E N -1.476 118.760 120.200 0.059 0.000 2.072 12 E HA -0.222 4.144 4.350 0.027 0.000 0.191 12 E C 1.803 178.407 176.600 0.007 0.000 0.985 12 E CA 1.044 57.463 56.400 0.032 0.000 0.801 12 E CB -0.313 29.429 29.700 0.070 0.000 0.750 12 E HN 0.569 nan 8.360 nan 0.000 0.452 13 Y N 1.560 121.856 120.300 -0.008 0.000 2.181 13 Y HA -0.197 4.369 4.550 0.026 0.000 0.288 13 Y C 1.871 177.768 175.900 -0.004 0.000 1.146 13 Y CA 2.077 60.184 58.100 0.013 0.000 1.164 13 Y CB -0.043 38.480 38.460 0.105 0.000 0.982 13 Y HN 0.069 nan 8.280 nan 0.000 0.515 14 E N -0.423 119.767 120.200 -0.015 0.000 2.110 14 E HA -0.251 4.115 4.350 0.027 0.000 0.193 14 E C 2.003 178.505 176.600 -0.164 0.000 0.988 14 E CA 1.391 57.733 56.400 -0.097 0.000 0.804 14 E CB -0.055 29.649 29.700 0.007 0.000 0.745 14 E HN 0.471 nan 8.360 nan 0.000 0.458 15 E N 0.752 120.870 120.200 -0.138 0.000 2.076 15 E HA -0.081 4.285 4.350 0.027 0.000 0.190 15 E C 1.282 177.772 176.600 -0.184 0.000 0.979 15 E CA 1.289 57.612 56.400 -0.128 0.000 0.807 15 E CB 0.248 29.895 29.700 -0.089 0.000 0.761 15 E HN 0.005 nan 8.360 nan 0.000 0.454 16 K N -1.864 118.361 120.400 -0.292 0.000 2.367 16 K HA 0.289 4.625 4.320 0.027 0.000 0.195 16 K C 0.861 177.257 176.600 -0.340 0.000 1.060 16 K CA 0.474 56.529 56.287 -0.386 0.000 1.022 16 K CB 1.026 33.037 32.500 -0.815 0.000 0.894 16 K HN 0.226 nan 8.250 nan 0.000 0.540 17 G N 1.444 109.966 108.800 -0.464 0.000 2.159 17 G HA2 -0.292 3.684 3.960 0.027 0.000 0.256 17 G HA3 -0.292 3.684 3.960 0.027 0.000 0.256 17 G C -0.222 174.655 174.900 -0.038 0.000 0.977 17 G CA 0.934 45.763 45.100 -0.452 0.000 0.652 17 G HN 0.385 nan 8.290 nan 0.000 0.531 18 Y N -2.109 118.210 120.300 0.032 0.000 2.655 18 Y HA 0.728 5.295 4.550 0.028 0.000 0.336 18 Y C -0.036 175.973 175.900 0.180 0.000 1.154 18 Y CA -1.987 56.160 58.100 0.078 0.000 1.055 18 Y CB 0.715 39.089 38.460 -0.144 0.000 1.295 18 Y HN 1.026 nan 8.280 nan 0.000 0.465 19 C N 0.388 119.922 119.300 0.391 0.000 3.006 19 C HA 0.550 5.026 4.460 0.027 0.000 0.359 19 C C -1.004 174.223 174.990 0.395 0.000 1.103 19 C CA -0.803 58.460 59.018 0.408 0.000 1.286 19 C CB 1.219 29.152 27.740 0.321 0.000 1.694 19 C HN 1.199 nan 8.230 nan 0.000 0.511 20 Q N 2.096 122.196 119.800 0.500 0.000 2.304 20 Q HA 0.592 4.948 4.340 0.027 0.000 0.260 20 Q C -0.928 175.273 176.000 0.335 0.000 0.965 20 Q CA 0.024 56.136 55.803 0.514 0.000 0.898 20 Q CB 0.592 29.570 28.738 0.400 0.000 1.196 20 Q HN 0.811 nan 8.270 nan 0.000 0.402 21 I N 5.084 125.857 120.570 0.340 0.000 2.359 21 I HA 0.285 4.471 4.170 0.027 0.000 0.284 21 I C -0.335 175.904 176.117 0.203 0.000 1.018 21 I CA -0.653 60.775 61.300 0.213 0.000 1.173 21 I CB 1.249 39.334 38.000 0.143 0.000 1.326 21 I HN 0.437 nan 8.210 nan 0.000 0.462 22 K N 6.240 126.727 120.400 0.146 0.000 2.249 22 K HA 0.296 4.632 4.320 0.027 0.000 0.280 22 K C 0.090 176.752 176.600 0.104 0.000 1.033 22 K CA -0.617 55.748 56.287 0.130 0.000 0.946 22 K CB 0.629 33.182 32.500 0.088 0.000 1.005 22 K HN 0.406 nan 8.250 nan 0.000 0.469 23 K N 1.393 121.870 120.400 0.128 0.000 3.117 23 K HA -0.211 4.125 4.320 0.027 0.000 0.269 23 K C 0.659 177.286 176.600 0.045 0.000 1.098 23 K CA 0.233 56.581 56.287 0.102 0.000 0.785 23 K CB -1.192 31.352 32.500 0.074 0.000 1.242 23 K HN 0.686 nan 8.250 nan 0.000 0.491 24 I N -0.431 120.140 120.570 0.002 0.000 2.584 24 I HA -0.010 4.177 4.170 0.027 0.000 0.255 24 I C 0.100 175.987 176.117 -0.383 0.000 1.145 24 I CA 0.706 61.871 61.300 -0.225 0.000 1.462 24 I CB 0.309 38.093 38.000 -0.359 0.000 1.102 24 I HN 0.052 nan 8.210 nan 0.000 0.433 25 F N 1.574 121.593 119.950 0.115 0.000 2.458 25 F HA 0.299 4.842 4.527 0.027 0.000 0.330 25 F C 0.011 175.868 175.800 0.095 0.000 1.082 25 F CA -1.242 56.819 58.000 0.101 0.000 0.995 25 F CB 0.793 39.851 39.000 0.096 0.000 1.170 25 F HN 0.030 nan 8.300 nan 0.000 0.478 26 D N 0.444 121.004 120.400 0.267 0.000 2.294 26 D HA 0.113 4.769 4.640 0.027 0.000 0.250 26 D C 0.783 177.212 176.300 0.214 0.000 1.058 26 D CA -0.549 53.575 54.000 0.205 0.000 0.950 26 D CB 0.523 41.410 40.800 0.146 0.000 1.158 26 D HN 0.392 nan 8.370 nan 0.000 0.453 27 F N 1.023 121.011 119.950 0.063 0.000 2.192 27 F HA -0.237 4.305 4.527 0.026 0.000 0.301 27 F C 2.340 178.143 175.800 0.006 0.000 1.079 27 F CA 1.811 59.831 58.000 0.034 0.000 1.303 27 F CB -0.443 38.574 39.000 0.028 0.000 1.024 27 F HN 0.426 nan 8.300 nan 0.000 0.494 28 S N -0.148 115.532 115.700 -0.032 0.000 2.368 28 S HA -0.127 4.359 4.470 0.027 0.000 0.224 28 S C 2.358 176.853 174.600 -0.175 0.000 1.029 28 S CA 1.129 59.247 58.200 -0.136 0.000 0.988 28 S CB -0.743 62.445 63.200 -0.020 0.000 0.838 28 S HN 0.473 nan 8.310 nan 0.000 0.462 29 A N 1.942 124.703 122.820 -0.099 0.000 1.902 29 A HA -0.002 4.334 4.320 0.027 0.000 0.217 29 A C 2.094 179.484 177.584 -0.323 0.000 1.181 29 A CA 1.499 53.438 52.037 -0.163 0.000 0.623 29 A CB -0.692 18.301 19.000 -0.011 0.000 0.818 29 A HN 0.568 nan 8.150 nan 0.000 0.443 30 I N -0.110 120.293 120.570 -0.277 0.000 2.179 30 I HA -0.212 3.974 4.170 0.027 0.000 0.242 30 I C 2.238 178.128 176.117 -0.379 0.000 1.088 30 I CA 1.743 62.849 61.300 -0.323 0.000 1.357 30 I CB -1.259 36.626 38.000 -0.192 0.000 1.051 30 I HN 0.337 nan 8.210 nan 0.000 0.409 31 K N 0.115 120.233 120.400 -0.471 0.000 2.097 31 K HA -0.115 4.221 4.320 0.027 0.000 0.206 31 K C 2.058 178.486 176.600 -0.287 0.000 1.049 31 K CA 1.698 57.731 56.287 -0.423 0.000 0.933 31 K CB -0.290 31.906 32.500 -0.506 0.000 0.717 31 K HN 0.267 nan 8.250 nan 0.000 0.442 32 T N 1.571 115.971 114.554 -0.257 0.000 2.708 32 T HA -0.115 4.251 4.350 0.027 0.000 0.266 32 T C 1.834 176.433 174.700 -0.169 0.000 1.037 32 T CA 1.262 63.259 62.100 -0.172 0.000 1.146 32 T CB -0.240 68.556 68.868 -0.121 0.000 0.865 32 T HN 0.132 nan 8.240 nan 0.000 0.435 33 I N 1.044 121.439 120.570 -0.292 0.000 2.163 33 I HA -0.265 3.921 4.170 0.027 0.000 0.243 33 I C 2.844 178.771 176.117 -0.316 0.000 1.085 33 I CA 1.488 62.589 61.300 -0.332 0.000 1.347 33 I CB -0.565 37.107 38.000 -0.547 0.000 1.044 33 I HN 0.316 nan 8.210 nan 0.000 0.408 34 Q N 0.985 120.613 119.800 -0.286 0.000 2.014 34 Q HA -0.271 4.085 4.340 0.027 0.000 0.207 34 Q C 2.299 178.164 176.000 -0.224 0.000 0.993 34 Q CA 1.948 57.606 55.803 -0.242 0.000 0.850 34 Q CB -0.180 28.431 28.738 -0.212 0.000 0.916 34 Q HN 0.469 nan 8.270 nan 0.000 0.417 35 K N -0.260 120.017 120.400 -0.206 0.000 2.009 35 K HA -0.126 4.210 4.320 0.027 0.000 0.210 35 K C 2.263 178.731 176.600 -0.219 0.000 1.049 35 K CA 1.810 57.988 56.287 -0.183 0.000 0.929 35 K CB -0.266 32.140 32.500 -0.156 0.000 0.714 35 K HN 0.191 nan 8.250 nan 0.000 0.440 36 T N 1.907 116.299 114.554 -0.270 0.000 2.746 36 T HA -0.116 4.250 4.350 0.027 0.000 0.267 36 T C 1.896 176.351 174.700 -0.408 0.000 1.039 36 T CA 1.139 63.000 62.100 -0.399 0.000 1.142 36 T CB -0.197 68.273 68.868 -0.662 0.000 0.866 36 T HN 0.092 nan 8.240 nan 0.000 0.444 37 L N 0.598 121.586 121.223 -0.392 0.000 2.156 37 L HA -0.058 4.298 4.340 0.027 0.000 0.208 37 L C 2.456 179.177 176.870 -0.249 0.000 1.095 37 L CA 0.937 55.566 54.840 -0.351 0.000 0.770 37 L CB -0.433 41.388 42.059 -0.396 0.000 0.914 37 L HN 0.111 nan 8.230 nan 0.000 0.439 38 D N -0.231 120.037 120.400 -0.220 0.000 2.117 38 D HA -0.193 4.463 4.640 0.027 0.000 0.197 38 D C 2.299 178.505 176.300 -0.157 0.000 0.987 38 D CA 1.152 55.049 54.000 -0.171 0.000 0.829 38 D CB -0.030 40.679 40.800 -0.151 0.000 0.961 38 D HN 0.360 nan 8.370 nan 0.000 0.460 39 Q N 0.195 119.892 119.800 -0.171 0.000 2.020 39 Q HA -0.077 4.279 4.340 0.027 0.000 0.202 39 Q C 2.280 178.189 176.000 -0.152 0.000 0.982 39 Q CA 1.460 57.171 55.803 -0.153 0.000 0.838 39 Q CB -0.200 28.440 28.738 -0.163 0.000 0.899 39 Q HN 0.217 nan 8.270 nan 0.000 0.423 40 A N 1.638 124.347 122.820 -0.185 0.000 1.940 40 A HA -0.262 4.074 4.320 0.027 0.000 0.219 40 A C 2.034 179.539 177.584 -0.133 0.000 1.176 40 A CA 1.823 53.762 52.037 -0.164 0.000 0.631 40 A CB -0.512 18.369 19.000 -0.198 0.000 0.814 40 A HN 0.256 nan 8.150 nan 0.000 0.446 41 K N -0.504 119.810 120.400 -0.143 0.000 2.057 41 K HA -0.181 4.155 4.320 0.027 0.000 0.206 41 K C 2.177 178.712 176.600 -0.108 0.000 1.050 41 K CA 1.521 57.731 56.287 -0.128 0.000 0.935 41 K CB -0.228 32.187 32.500 -0.141 0.000 0.715 41 K HN 0.641 nan 8.250 nan 0.000 0.439 42 Q N 0.416 120.153 119.800 -0.104 0.000 2.135 42 Q HA -0.189 4.167 4.340 0.027 0.000 0.204 42 Q C 1.858 177.813 176.000 -0.075 0.000 0.981 42 Q CA 1.869 57.621 55.803 -0.086 0.000 0.856 42 Q CB -0.003 28.685 28.738 -0.084 0.000 0.902 42 Q HN 0.464 nan 8.270 nan 0.000 0.425 43 E N 0.599 120.753 120.200 -0.078 0.000 2.106 43 E HA -0.082 4.284 4.350 0.027 0.000 0.192 43 E C 0.625 177.191 176.600 -0.056 0.000 0.984 43 E CA 0.903 57.264 56.400 -0.065 0.000 0.806 43 E CB 0.136 29.795 29.700 -0.068 0.000 0.750 43 E HN 0.210 nan 8.360 nan 0.000 0.458 44 S N 0.015 115.678 115.700 -0.061 0.000 2.593 44 S HA 0.383 4.869 4.470 0.027 0.000 0.297 44 S C -0.405 174.162 174.600 -0.054 0.000 1.112 44 S CA -0.957 57.212 58.200 -0.052 0.000 1.043 44 S CB 1.940 65.110 63.200 -0.049 0.000 1.054 44 S HN -0.043 nan 8.310 nan 0.000 0.516 45 Q N 1.003 120.776 119.800 -0.045 0.000 2.347 45 Q HA 0.597 4.953 4.340 0.027 0.000 0.262 45 Q C -1.123 174.852 176.000 -0.041 0.000 0.980 45 Q CA -0.193 55.584 55.803 -0.042 0.000 0.867 45 Q CB 1.262 29.980 28.738 -0.033 0.000 1.242 45 Q HN 0.657 nan 8.270 nan 0.000 0.453 46 I N 0.800 121.346 120.570 -0.041 0.000 2.569 46 I HA 0.410 4.596 4.170 0.027 0.000 0.296 46 I C -0.107 176.025 176.117 0.026 0.000 1.028 46 I CA -0.495 60.791 61.300 -0.024 0.000 1.082 46 I CB 2.197 40.171 38.000 -0.044 0.000 1.264 46 I HN 0.455 nan 8.210 nan 0.000 0.429 61 I N 1.675 122.236 120.570 -0.016 0.000 2.416 61 I HA 0.345 4.531 4.170 0.027 0.000 0.288 61 I C 0.168 176.297 176.117 0.019 0.000 1.051 61 I CA -0.186 61.100 61.300 -0.023 0.000 1.375 61 I CB 1.155 39.126 38.000 -0.048 0.000 1.407 61 I HN -0.059 nan 8.210 nan 0.000 0.516 62 D N 4.612 125.038 120.400 0.044 0.000 2.739 62 D HA 0.225 4.881 4.640 0.027 0.000 0.335 62 D C -0.585 175.799 176.300 0.139 0.000 1.216 62 D CA -0.199 53.869 54.000 0.113 0.000 0.808 62 D CB 0.422 41.284 40.800 0.103 0.000 1.121 62 D HN 0.593 nan 8.370 nan 0.000 0.499 63 T N -2.147 112.499 114.554 0.153 0.000 2.924 63 T HA 0.371 4.737 4.350 0.027 0.000 0.291 63 T C 0.867 175.641 174.700 0.124 0.000 1.045 63 T CA -0.793 61.401 62.100 0.157 0.000 1.015 63 T CB 2.127 71.152 68.868 0.261 0.000 1.103 63 T HN -0.056 nan 8.240 nan 0.000 0.496 64 N N 0.425 119.110 118.700 -0.026 0.000 2.245 64 N HA 0.038 4.794 4.740 0.027 0.000 0.185 64 N C -0.357 174.949 175.510 -0.339 0.000 1.036 64 N CA 0.681 53.647 53.050 -0.140 0.000 0.857 64 N CB 0.283 38.678 38.487 -0.153 0.000 1.015 64 N HN 0.652 nan 8.380 nan 0.000 0.436 65 D N -0.488 119.731 120.400 -0.301 0.000 2.256 65 D HA 0.185 4.841 4.640 0.027 0.000 0.240 65 D C -1.003 175.063 176.300 -0.391 0.000 1.062 65 D CA -0.159 53.581 54.000 -0.432 0.000 0.832 65 D CB 1.146 41.801 40.800 -0.242 0.000 1.135 65 D HN 0.504 nan 8.370 nan 0.000 0.484 66 H N -0.570 118.417 119.070 -0.138 0.000 2.429 66 H HA 0.592 5.161 4.556 0.021 0.000 0.231 66 H C -0.792 174.208 175.328 -0.547 0.000 1.416 66 H CA -0.893 54.994 56.048 -0.268 0.000 1.443 66 H CB 0.482 30.228 29.762 -0.026 0.000 1.591 66 H HN 0.258 nan 8.280 nan 0.000 0.507 67 A N 1.869 124.332 122.820 -0.594 0.000 2.304 67 A HA 0.594 4.930 4.320 0.027 0.000 0.323 67 A C -1.332 175.895 177.584 -0.594 0.000 1.195 67 A CA -0.745 51.010 52.037 -0.471 0.000 0.826 67 A CB 0.488 19.335 19.000 -0.255 0.000 1.184 67 A HN 0.484 nan 8.150 nan 0.000 0.496 68 Y N 1.089 121.361 120.300 -0.047 0.000 2.330 68 Y HA 0.362 4.926 4.550 0.024 0.000 0.336 68 Y C 0.249 176.178 175.900 0.049 0.000 1.036 68 Y CA -0.512 57.587 58.100 -0.002 0.000 1.125 68 Y CB 1.105 39.586 38.460 0.035 0.000 1.194 68 Y HN 0.823 nan 8.280 nan 0.000 0.469 69 D N 2.161 122.697 120.400 0.227 0.000 2.699 69 D HA -0.220 4.436 4.640 0.027 0.000 0.239 69 D C 0.843 177.229 176.300 0.143 0.000 1.136 69 D CA 0.615 54.739 54.000 0.206 0.000 0.668 69 D CB -0.828 40.088 40.800 0.194 0.000 1.060 69 D HN 0.695 nan 8.370 nan 0.000 0.429 70 L N -0.980 120.312 121.223 0.114 0.000 2.131 70 L HA -0.109 4.247 4.340 0.027 0.000 0.210 70 L C 1.500 178.379 176.870 0.014 0.000 1.092 70 L CA 1.122 55.980 54.840 0.030 0.000 0.759 70 L CB -0.128 41.913 42.059 -0.030 0.000 0.903 70 L HN 0.173 nan 8.230 nan 0.000 0.435 71 V N -4.122 115.849 119.914 0.094 0.000 3.103 71 V HA 0.441 4.577 4.120 0.027 0.000 0.318 71 V C -0.306 175.902 176.094 0.190 0.000 1.114 71 V CA -1.293 61.055 62.300 0.079 0.000 1.020 71 V CB 1.894 33.761 31.823 0.072 0.000 1.085 71 V HN -0.036 nan 8.190 nan 0.000 0.446 72 K N -0.183 120.317 120.400 0.166 0.000 2.177 72 K HA 0.403 4.739 4.320 0.027 0.000 0.238 72 K C 0.810 177.511 176.600 0.168 0.000 1.015 72 K CA -0.050 56.338 56.287 0.169 0.000 0.922 72 K CB 1.060 33.599 32.500 0.065 0.000 1.127 72 K HN 0.870 nan 8.250 nan 0.000 0.469 73 Y N 0.254 120.664 120.300 0.182 0.000 2.207 73 Y HA -0.261 4.304 4.550 0.026 0.000 0.287 73 Y C 1.454 177.413 175.900 0.099 0.000 1.156 73 Y CA 1.770 59.951 58.100 0.135 0.000 1.182 73 Y CB -0.601 37.929 38.460 0.118 0.000 0.979 73 Y HN 0.685 nan 8.280 nan 0.000 0.521 74 D N 0.213 120.034 120.400 -0.965 0.000 2.097 74 D HA -0.263 4.393 4.640 0.027 0.000 0.197 74 D C 1.923 178.138 176.300 -0.142 0.000 0.984 74 D CA 1.275 54.930 54.000 -0.576 0.000 0.826 74 D CB -1.357 39.058 40.800 -0.642 0.000 0.973 74 D HN 0.431 nan 8.370 nan 0.000 0.460 75 F N 1.559 121.417 119.950 -0.153 0.000 2.161 75 F HA -0.162 4.381 4.527 0.026 0.000 0.300 75 F C 2.006 177.853 175.800 0.079 0.000 1.089 75 F CA 1.066 59.066 58.000 0.001 0.000 1.282 75 F CB -0.145 38.868 39.000 0.023 0.000 1.010 75 F HN -0.119 nan 8.300 nan 0.000 0.485 76 V N -0.822 119.012 119.914 -0.134 0.000 2.323 76 V HA -0.235 3.901 4.120 0.027 0.000 0.244 76 V C 2.636 178.352 176.094 -0.631 0.000 1.041 76 V CA 1.864 63.906 62.300 -0.431 0.000 1.025 76 V CB -0.941 30.835 31.823 -0.079 0.000 0.656 76 V HN 0.484 nan 8.190 nan 0.000 0.451 77 S N -0.336 115.202 115.700 -0.269 0.000 2.400 77 S HA -0.240 4.246 4.470 0.027 0.000 0.232 77 S C 2.275 176.748 174.600 -0.211 0.000 1.025 77 S CA 1.918 60.003 58.200 -0.191 0.000 0.993 77 S CB -0.469 62.716 63.200 -0.025 0.000 0.808 77 S HN 0.578 nan 8.310 nan 0.000 0.478 78 S N 0.043 115.627 115.700 -0.194 0.000 2.440 78 S HA -0.117 4.369 4.470 0.027 0.000 0.240 78 S C 1.213 175.813 174.600 0.000 0.000 1.014 78 S CA 1.599 59.750 58.200 -0.083 0.000 0.980 78 S CB -0.515 62.656 63.200 -0.049 0.000 0.775 78 S HN 0.816 nan 8.310 nan 0.000 0.499 79 F N -2.534 117.328 119.950 -0.147 0.000 2.817 79 F HA 0.548 5.091 4.527 0.026 0.000 0.333 79 F C 1.190 177.053 175.800 0.106 0.000 1.085 79 F CA -0.507 57.471 58.000 -0.036 0.000 1.170 79 F CB 0.171 39.106 39.000 -0.109 0.000 1.066 79 F HN 0.082 nan 8.300 nan 0.000 0.564 80 I N 0.974 121.294 120.570 -0.417 0.000 3.339 80 I HA 0.010 4.196 4.170 0.027 0.000 0.285 80 I C 2.402 178.468 176.117 -0.085 0.000 1.201 80 I CA 0.793 61.969 61.300 -0.206 0.000 1.434 80 I CB -0.777 36.996 38.000 -0.378 0.000 1.152 80 I HN 0.343 nan 8.210 nan 0.000 0.443 81 Q N 1.794 121.534 119.800 -0.100 0.000 2.135 81 Q HA -0.240 4.116 4.340 0.027 0.000 0.204 81 Q C 1.737 177.719 176.000 -0.031 0.000 0.981 81 Q CA 2.235 58.009 55.803 -0.049 0.000 0.856 81 Q CB 0.028 28.746 28.738 -0.034 0.000 0.902 81 Q HN 0.663 nan 8.270 nan 0.000 0.425 82 E N -0.684 119.505 120.200 -0.018 0.000 2.478 82 E HA -0.130 4.236 4.350 0.027 0.000 0.198 82 E C 1.049 177.627 176.600 -0.037 0.000 1.046 82 E CA 0.559 56.949 56.400 -0.017 0.000 0.870 82 E CB 0.175 29.878 29.700 0.004 0.000 0.818 82 E HN 0.193 nan 8.360 nan 0.000 0.527 83 K N 0.534 120.907 120.400 -0.044 0.000 2.354 83 K HA 0.186 4.522 4.320 0.027 0.000 0.194 83 K C 1.918 178.461 176.600 -0.095 0.000 1.038 83 K CA -0.003 56.232 56.287 -0.087 0.000 1.052 83 K CB 0.272 32.703 32.500 -0.117 0.000 0.861 83 K HN 0.220 nan 8.250 nan 0.000 0.535 84 L N 1.041 122.224 121.223 -0.067 0.000 2.127 84 L HA -0.166 4.190 4.340 0.027 0.000 0.211 84 L C 2.490 179.316 176.870 -0.073 0.000 1.089 84 L CA 1.258 56.058 54.840 -0.066 0.000 0.757 84 L CB -0.731 41.307 42.059 -0.035 0.000 0.899 84 L HN 0.096 nan 8.230 nan 0.000 0.434 85 A N 0.325 123.106 122.820 -0.064 0.000 1.877 85 A HA -0.244 4.092 4.320 0.027 0.000 0.216 85 A C 2.228 179.785 177.584 -0.045 0.000 1.186 85 A CA 1.849 53.854 52.037 -0.054 0.000 0.620 85 A CB -0.712 18.252 19.000 -0.059 0.000 0.822 85 A HN 0.337 nan 8.150 nan 0.000 0.443 86 L N -0.148 121.032 121.223 -0.072 0.000 2.046 86 L HA -0.121 4.235 4.340 0.027 0.000 0.208 86 L C 2.238 179.034 176.870 -0.123 0.000 1.077 86 L CA 1.746 56.548 54.840 -0.064 0.000 0.747 86 L CB -0.405 41.592 42.059 -0.103 0.000 0.896 86 L HN 0.418 nan 8.230 nan 0.000 0.432 87 L N -0.791 120.295 121.223 -0.228 0.000 2.072 87 L HA -0.130 4.226 4.340 0.027 0.000 0.205 87 L C 2.296 179.018 176.870 -0.246 0.000 1.079 87 L CA 0.897 55.496 54.840 -0.401 0.000 0.752 87 L CB -0.924 40.837 42.059 -0.497 0.000 0.906 87 L HN 0.305 nan 8.230 nan 0.000 0.436 88 N N -0.209 118.414 118.700 -0.128 0.000 2.104 88 N HA -0.248 4.508 4.740 0.027 0.000 0.190 88 N C 1.743 177.221 175.510 -0.053 0.000 1.024 88 N CA 1.366 54.366 53.050 -0.084 0.000 0.853 88 N CB -0.423 38.038 38.487 -0.043 0.000 1.008 88 N HN 0.314 nan 8.380 nan 0.000 0.424 89 Y N 1.362 121.578 120.300 -0.140 0.000 2.163 89 Y HA 0.027 4.593 4.550 0.027 0.000 0.288 89 Y C 2.151 177.984 175.900 -0.110 0.000 1.136 89 Y CA 1.060 59.094 58.100 -0.109 0.000 1.147 89 Y CB -0.489 37.916 38.460 -0.092 0.000 0.987 89 Y HN -0.026 nan 8.280 nan 0.000 0.509 90 I N -0.230 120.172 120.570 -0.280 0.000 2.208 90 I HA -0.316 3.870 4.170 0.027 0.000 0.245 90 I C 2.172 178.082 176.117 -0.345 0.000 1.097 90 I CA 2.150 63.246 61.300 -0.339 0.000 1.363 90 I CB -0.556 37.278 38.000 -0.276 0.000 1.051 90 I HN 0.399 nan 8.210 nan 0.000 0.413 91 T N -2.526 111.813 114.554 -0.358 0.000 3.060 91 T HA 0.256 4.622 4.350 0.027 0.000 0.249 91 T C 1.455 176.013 174.700 -0.238 0.000 1.079 91 T CA 0.357 62.245 62.100 -0.353 0.000 1.013 91 T CB 0.386 69.005 68.868 -0.415 0.000 0.975 91 T HN 0.488 nan 8.240 nan 0.000 0.518 92 G N 1.900 110.571 108.800 -0.215 0.000 2.305 92 G HA2 -0.205 3.771 3.960 0.027 0.000 0.287 92 G HA3 -0.205 3.771 3.960 0.027 0.000 0.287 92 G C -0.157 174.644 174.900 -0.165 0.000 1.036 92 G CA 0.255 45.265 45.100 -0.151 0.000 0.887 92 G HN 0.621 nan 8.290 nan 0.000 0.505 93 K N -1.040 119.237 120.400 -0.204 0.000 2.444 93 K HA 0.431 4.767 4.320 0.027 0.000 0.252 93 K C -0.824 175.705 176.600 -0.117 0.000 0.993 93 K CA -1.258 54.898 56.287 -0.219 0.000 0.847 93 K CB 1.461 33.672 32.500 -0.482 0.000 1.340 93 K HN 0.077 nan 8.250 nan 0.000 0.446 94 N N 1.532 120.198 118.700 -0.058 0.000 2.485 94 N HA 0.314 5.070 4.740 0.027 0.000 0.243 94 N C -1.068 174.475 175.510 0.055 0.000 0.987 94 N CA -0.265 52.776 53.050 -0.014 0.000 0.940 94 N CB 0.281 38.752 38.487 -0.027 0.000 1.122 94 N HN 0.364 nan 8.380 nan 0.000 0.509 95 L N 2.947 124.200 121.223 0.050 0.000 2.334 95 L HA 0.499 4.855 4.340 0.027 0.000 0.277 95 L C 0.158 177.100 176.870 0.119 0.000 1.075 95 L CA -0.411 54.495 54.840 0.110 0.000 0.804 95 L CB 1.079 43.201 42.059 0.105 0.000 1.174 95 L HN 0.327 nan 8.230 nan 0.000 0.438 96 M N 3.957 123.651 119.600 0.156 0.000 2.243 96 M HA 0.452 4.948 4.480 0.027 0.000 0.324 96 M C -0.509 175.874 176.300 0.139 0.000 1.031 96 M CA -0.523 54.863 55.300 0.143 0.000 0.949 96 M CB 2.197 34.895 32.600 0.163 0.000 1.615 96 M HN 0.387 nan 8.290 nan 0.000 0.430 97 I N 3.832 124.468 120.570 0.109 0.000 2.710 97 I HA -0.089 4.097 4.170 0.027 0.000 0.286 97 I C 0.627 176.835 176.117 0.151 0.000 1.181 97 I CA 0.358 61.722 61.300 0.106 0.000 1.430 97 I CB 0.519 38.569 38.000 0.084 0.000 1.367 97 I HN 0.814 nan 8.210 nan 0.000 0.577 98 M N 4.469 124.171 119.600 0.171 0.000 3.184 98 M HA 0.199 4.695 4.480 0.027 0.000 0.187 98 M C 0.228 176.725 176.300 0.328 0.000 1.866 98 M CA 0.840 56.311 55.300 0.285 0.000 1.505 98 M CB -0.134 32.737 32.600 0.452 0.000 1.032 98 M HN 0.621 nan 8.290 nan 0.000 0.597 99 H N 0.151 119.297 119.070 0.127 0.000 2.855 99 H HA 0.710 5.282 4.556 0.026 0.000 0.363 99 H C -1.476 173.882 175.328 0.052 0.000 1.185 99 H CA -0.893 55.220 56.048 0.108 0.000 1.174 99 H CB 0.623 30.454 29.762 0.116 0.000 1.857 99 H HN 0.326 nan 8.280 nan 0.000 0.565 100 N N -0.205 118.566 118.700 0.118 0.000 2.647 100 N HA 0.680 5.436 4.740 0.027 0.000 0.266 100 N C -1.748 173.769 175.510 0.011 0.000 1.373 100 N CA -0.781 52.226 53.050 -0.072 0.000 0.807 100 N CB 2.340 40.763 38.487 -0.106 0.000 1.513 100 N HN 0.953 nan 8.380 nan 0.000 0.505 101 A N -0.375 122.337 122.820 -0.180 0.000 2.594 101 A HA 0.720 5.056 4.320 0.027 0.000 0.295 101 A C -2.063 175.319 177.584 -0.337 0.000 1.071 101 A CA -0.666 51.194 52.037 -0.294 0.000 0.685 101 A CB 1.272 20.017 19.000 -0.425 0.000 1.285 101 A HN 0.751 nan 8.150 nan 0.000 0.405 102 L N 1.245 122.203 121.223 -0.442 0.000 2.349 102 L HA 0.886 5.242 4.340 0.027 0.000 0.278 102 L C -1.892 174.670 176.870 -0.514 0.000 0.996 102 L CA -0.306 54.389 54.840 -0.242 0.000 0.825 102 L CB 0.686 42.698 42.059 -0.078 0.000 1.243 102 L HN 0.516 nan 8.230 nan 0.000 0.412 103 F N 2.833 122.795 119.950 0.020 0.000 2.508 103 F HA 0.817 5.357 4.527 0.022 0.000 0.325 103 F C 0.249 176.046 175.800 -0.004 0.000 1.090 103 F CA -0.364 57.645 58.000 0.016 0.000 0.945 103 F CB 2.377 41.449 39.000 0.119 0.000 1.156 103 F HN 0.567 nan 8.300 nan 0.000 0.463 104 S N 1.056 116.849 115.700 0.155 0.000 2.556 104 S HA 0.894 5.380 4.470 0.027 0.000 0.271 104 S C -1.244 173.377 174.600 0.035 0.000 1.135 104 S CA -0.830 57.403 58.200 0.055 0.000 0.858 104 S CB 1.582 64.760 63.200 -0.037 0.000 1.114 104 S HN 0.929 nan 8.310 nan 0.000 0.468 105 V N -0.923 119.002 119.914 0.018 0.000 2.789 105 V HA 0.733 4.869 4.120 0.027 0.000 0.311 105 V C -0.540 175.528 176.094 -0.044 0.000 1.073 105 V CA -0.851 61.444 62.300 -0.008 0.000 0.921 105 V CB 1.329 33.182 31.823 0.050 0.000 1.009 105 V HN 1.020 nan 8.190 nan 0.000 0.426 106 E N 3.094 123.206 120.200 -0.147 0.000 2.280 106 E HA 0.489 4.855 4.350 0.027 0.000 0.261 106 E C -2.587 174.055 176.600 0.071 0.000 1.088 106 E CA -2.112 54.226 56.400 -0.103 0.000 0.915 106 E CB 1.255 30.791 29.700 -0.273 0.000 1.141 106 E HN 0.607 nan 8.360 nan 0.000 0.433 107 P HA 0.009 nan 4.420 nan 0.000 0.269 107 P C -1.038 176.412 177.300 0.250 0.000 1.209 107 P CA 0.440 63.636 63.100 0.161 0.000 0.776 107 P CB 0.215 31.987 31.700 0.121 0.000 0.876 108 N N -1.200 117.595 118.700 0.158 0.000 2.754 108 N HA -0.208 4.548 4.740 0.027 0.000 0.248 108 N C -0.625 174.864 175.510 -0.034 0.000 1.093 108 N CA 0.510 53.597 53.050 0.061 0.000 0.699 108 N CB -1.585 36.907 38.487 0.008 0.000 1.016 108 N HN 0.613 nan 8.380 nan 0.000 0.552 109 H N -0.685 118.387 119.070 0.003 0.000 2.679 109 H HA 0.364 4.927 4.556 0.012 0.000 0.367 109 H C 0.651 175.963 175.328 -0.027 0.000 1.162 109 H CA -0.686 55.358 56.048 -0.005 0.000 1.181 109 H CB 1.229 30.995 29.762 0.008 0.000 1.693 109 H HN -0.023 nan 8.280 nan 0.000 0.538 110 K N 1.348 121.780 120.400 0.054 0.000 2.400 110 K HA 0.152 4.488 4.320 0.027 0.000 0.194 110 K C 1.027 177.597 176.600 -0.050 0.000 1.033 110 K CA 0.452 56.718 56.287 -0.034 0.000 1.021 110 K CB 0.364 32.825 32.500 -0.065 0.000 0.808 110 K HN 0.873 nan 8.250 nan 0.000 0.505 111 G N 2.082 110.891 108.800 0.016 0.000 2.596 111 G HA2 -0.329 3.647 3.960 0.027 0.000 0.295 111 G HA3 -0.329 3.647 3.960 0.027 0.000 0.295 111 G C -0.226 174.631 174.900 -0.071 0.000 1.240 111 G CA -0.282 44.811 45.100 -0.011 0.000 0.985 111 G HN 0.155 nan 8.290 nan 0.000 0.555 112 L N 3.214 124.354 121.223 -0.139 0.000 2.371 112 L HA 0.412 4.768 4.340 0.027 0.000 0.272 112 L C -1.238 175.511 176.870 -0.202 0.000 1.124 112 L CA -1.694 53.034 54.840 -0.185 0.000 0.816 112 L CB 1.191 43.089 42.059 -0.268 0.000 1.129 112 L HN 0.493 nan 8.230 nan 0.000 0.448 113 P HA 0.002 nan 4.420 nan 0.000 0.279 113 P C -0.989 176.239 177.300 -0.121 0.000 1.282 113 P CA -0.712 62.276 63.100 -0.186 0.000 0.788 113 P CB 0.409 32.062 31.700 -0.077 0.000 1.139 114 W N 1.159 122.394 121.300 -0.109 0.000 2.343 114 W HA 0.062 4.740 4.660 0.030 0.000 0.337 114 W C 1.320 177.781 176.519 -0.097 0.000 1.320 114 W CA 0.969 58.211 57.345 -0.172 0.000 1.290 114 W CB -0.257 29.096 29.460 -0.179 0.000 1.206 114 W HN 0.444 nan 8.180 nan 0.000 0.565 115 H N 0.049 119.067 119.070 -0.087 0.000 2.967 115 H HA 0.590 5.163 4.556 0.029 0.000 0.318 115 H C -1.235 173.996 175.328 -0.162 0.000 1.375 115 H CA -1.168 54.760 56.048 -0.200 0.000 1.132 115 H CB 0.389 29.985 29.762 -0.277 0.000 1.848 115 H HN 0.313 nan 8.280 nan 0.000 0.524 116 V N -1.941 117.941 119.914 -0.053 0.000 3.103 116 V HA 0.728 4.864 4.120 0.027 0.000 0.318 116 V C 1.009 177.193 176.094 0.150 0.000 1.114 116 V CA -0.449 61.930 62.300 0.131 0.000 1.020 116 V CB 1.457 33.432 31.823 0.253 0.000 1.085 116 V HN 1.030 nan 8.190 nan 0.000 0.446 117 G N -0.024 108.965 108.800 0.314 0.000 3.392 117 G HA2 0.206 4.182 3.960 0.027 0.000 0.247 117 G HA3 0.206 4.182 3.960 0.027 0.000 0.247 117 G C 0.665 175.659 174.900 0.158 0.000 1.161 117 G CA 0.616 45.934 45.100 0.362 0.000 1.739 117 G HN 0.915 nan 8.290 nan 0.000 0.619 118 V N 0.749 120.435 119.914 -0.381 0.000 2.591 118 V HA 0.046 4.182 4.120 0.027 0.000 0.249 118 V C 2.596 178.495 176.094 -0.324 0.000 1.053 118 V CA 2.496 64.372 62.300 -0.707 0.000 1.068 118 V CB -0.244 30.776 31.823 -1.337 0.000 0.689 118 V HN 0.398 nan 8.190 nan 0.000 0.462 119 G N -0.654 107.945 108.800 -0.334 0.000 2.404 119 G HA2 -0.209 3.767 3.960 0.027 0.000 0.215 119 G HA3 -0.209 3.767 3.960 0.027 0.000 0.215 119 G C 1.773 176.570 174.900 -0.172 0.000 1.174 119 G CA 1.097 46.092 45.100 -0.176 0.000 0.780 119 G HN 0.544 nan 8.290 nan 0.000 0.537 120 S N 0.378 116.019 115.700 -0.098 0.000 2.382 120 S HA 0.016 4.502 4.470 0.027 0.000 0.228 120 S C 1.065 175.405 174.600 -0.434 0.000 1.027 120 S CA 0.710 58.780 58.200 -0.216 0.000 0.991 120 S CB -0.219 62.840 63.200 -0.235 0.000 0.823 120 S HN 0.303 nan 8.310 nan 0.000 0.469 121 F N 1.488 121.386 119.950 -0.088 0.000 2.923 121 F HA 0.277 4.821 4.527 0.027 0.000 0.314 121 F C 1.759 177.401 175.800 -0.264 0.000 1.196 121 F CA -0.610 57.240 58.000 -0.249 0.000 1.320 121 F CB -0.234 38.679 39.000 -0.144 0.000 0.953 121 F HN 0.114 nan 8.300 nan 0.000 0.505 122 S N 0.316 115.939 115.700 -0.129 0.000 2.382 122 S HA -0.259 4.227 4.470 0.027 0.000 0.228 122 S C 1.618 176.286 174.600 0.114 0.000 1.027 122 S CA 1.200 59.450 58.200 0.084 0.000 0.991 122 S CB -1.047 62.150 63.200 -0.005 0.000 0.823 122 S HN 0.497 nan 8.310 nan 0.000 0.469 123 F N 3.025 123.010 119.950 0.058 0.000 2.731 123 F HA 0.440 4.982 4.527 0.025 0.000 0.304 123 F C 0.574 176.424 175.800 0.083 0.000 1.133 123 F CA -0.386 57.644 58.000 0.050 0.000 1.380 123 F CB -1.155 37.819 39.000 -0.043 0.000 1.079 123 F HN 0.201 nan 8.300 nan 0.000 0.550 124 T N -2.211 112.285 114.554 -0.097 0.000 2.908 124 T HA 0.412 4.778 4.350 0.027 0.000 0.290 124 T C -0.549 174.179 174.700 0.046 0.000 1.034 124 T CA -1.136 60.958 62.100 -0.011 0.000 1.010 124 T CB 1.942 70.763 68.868 -0.078 0.000 1.068 124 T HN 0.133 nan 8.240 nan 0.000 0.481 125 K N 1.454 121.877 120.400 0.039 0.000 2.401 125 K HA 0.158 4.494 4.320 0.027 0.000 0.278 125 K C 1.286 177.893 176.600 0.011 0.000 1.018 125 K CA -0.147 56.164 56.287 0.039 0.000 0.981 125 K CB 0.428 32.939 32.500 0.019 0.000 0.933 125 K HN 0.671 nan 8.250 nan 0.000 0.477 126 T N 2.076 116.643 114.554 0.020 0.000 2.685 126 T HA -0.183 4.183 4.350 0.027 0.000 0.268 126 T C 1.476 176.132 174.700 -0.072 0.000 1.034 126 T CA 1.787 63.831 62.100 -0.092 0.000 1.149 126 T CB -0.046 68.794 68.868 -0.046 0.000 0.860 126 T HN 0.701 nan 8.240 nan 0.000 0.449 127 E N 0.829 121.028 120.200 -0.002 0.000 2.447 127 E HA 0.037 4.403 4.350 0.027 0.000 0.195 127 E C -0.109 176.542 176.600 0.085 0.000 1.028 127 E CA 0.127 56.554 56.400 0.044 0.000 0.876 127 E CB -0.057 29.657 29.700 0.023 0.000 0.885 127 E HN 0.344 nan 8.360 nan 0.000 0.500 128 D N 0.973 121.400 120.400 0.044 0.000 2.358 128 D HA 0.191 4.847 4.640 0.027 0.000 0.244 128 D C -0.771 175.547 176.300 0.029 0.000 1.163 128 D CA -0.363 53.677 54.000 0.067 0.000 0.945 128 D CB 0.472 41.300 40.800 0.047 0.000 1.152 128 D HN -0.020 nan 8.370 nan 0.000 0.451 129 F N 0.133 120.040 119.950 -0.071 0.000 2.384 129 F HA 0.520 5.064 4.527 0.028 0.000 0.338 129 F C 0.543 176.168 175.800 -0.291 0.000 1.103 129 F CA -0.005 57.906 58.000 -0.149 0.000 1.157 129 F CB 1.105 40.074 39.000 -0.052 0.000 1.167 129 F HN 0.204 nan 8.300 nan 0.000 0.529 130 G N 2.872 110.776 108.800 -1.492 0.000 2.753 130 G HA2 0.729 4.705 3.960 0.027 0.000 0.297 130 G HA3 0.729 4.705 3.960 0.027 0.000 0.297 130 G C -2.212 171.673 174.900 -1.691 0.000 1.430 130 G CA -0.257 43.916 45.100 -1.545 0.000 1.040 130 G HN 1.038 nan 8.290 nan 0.000 0.530 131 A N 0.624 122.878 122.820 -0.943 0.000 2.602 131 A HA 0.962 5.299 4.320 0.027 0.000 0.290 131 A C -0.500 176.861 177.584 -0.372 0.000 1.114 131 A CA -0.607 50.995 52.037 -0.725 0.000 0.683 131 A CB 1.681 20.352 19.000 -0.548 0.000 1.281 131 A HN 1.342 nan 8.150 nan 0.000 0.416 132 S N -0.465 114.817 115.700 -0.697 0.000 2.549 132 S HA 0.706 5.192 4.470 0.027 0.000 0.280 132 S C -1.056 173.406 174.600 -0.229 0.000 1.109 132 S CA -0.332 57.570 58.200 -0.497 0.000 0.905 132 S CB 1.285 63.977 63.200 -0.846 0.000 1.081 132 S HN 0.557 nan 8.310 nan 0.000 0.477 133 I N 1.921 122.559 120.570 0.114 0.000 2.389 133 I HA 0.363 4.549 4.170 0.027 0.000 0.288 133 I C -1.258 175.095 176.117 0.393 0.000 0.999 133 I CA -0.400 61.113 61.300 0.355 0.000 1.129 133 I CB 1.223 39.445 38.000 0.370 0.000 1.288 133 I HN 0.660 nan 8.210 nan 0.000 0.444 134 W N 8.928 130.438 121.300 0.349 0.000 2.329 134 W HA 0.657 5.331 4.660 0.023 0.000 0.312 134 W C -1.269 175.398 176.519 0.246 0.000 1.054 134 W CA -0.584 56.948 57.345 0.312 0.000 1.245 134 W CB 0.880 30.596 29.460 0.426 0.000 1.255 134 W HN 0.281 nan 8.180 nan 0.000 0.436 135 I N 10.166 130.618 120.570 -0.196 0.000 2.405 135 I HA 0.251 4.437 4.170 0.027 0.000 0.280 135 I C -1.824 173.969 176.117 -0.541 0.000 1.027 135 I CA -2.236 58.931 61.300 -0.221 0.000 1.161 135 I CB 1.260 39.184 38.000 -0.127 0.000 1.300 135 I HN 0.164 nan 8.210 nan 0.000 0.463 136 P HA 0.134 nan 4.420 nan 0.000 0.276 136 P C 0.189 177.300 177.300 -0.315 0.000 1.230 136 P CA -0.046 62.623 63.100 -0.718 0.000 0.776 136 P CB 1.331 32.643 31.700 -0.647 0.000 0.888 137 L N 1.316 122.378 121.223 -0.269 0.000 2.693 137 L HA 0.278 4.634 4.340 0.027 0.000 0.235 137 L C -0.146 176.624 176.870 -0.166 0.000 1.127 137 L CA 0.396 55.125 54.840 -0.185 0.000 0.914 137 L CB -0.077 41.869 42.059 -0.188 0.000 1.193 137 L HN 0.290 nan 8.230 nan 0.000 0.502 138 D N -0.162 120.112 120.400 -0.210 0.000 2.879 138 D HA 0.187 4.843 4.640 0.027 0.000 0.236 138 D C -0.584 175.635 176.300 -0.135 0.000 1.171 138 D CA -0.661 53.150 54.000 -0.315 0.000 0.868 138 D CB 1.913 42.258 40.800 -0.759 0.000 1.598 138 D HN -0.156 nan 8.370 nan 0.000 0.497 139 K N 2.143 122.594 120.400 0.084 0.000 2.484 139 K HA 0.072 4.408 4.320 0.027 0.000 0.280 139 K C -0.530 176.257 176.600 0.311 0.000 1.013 139 K CA -0.012 56.418 56.287 0.238 0.000 1.029 139 K CB 0.400 33.055 32.500 0.259 0.000 0.902 139 K HN 0.384 nan 8.250 nan 0.000 0.481 140 I N 5.146 125.895 120.570 0.299 0.000 2.307 140 I HA 0.091 4.277 4.170 0.027 0.000 0.289 140 I C 0.603 176.885 176.117 0.274 0.000 1.021 140 I CA -0.318 61.174 61.300 0.320 0.000 1.224 140 I CB 0.418 38.675 38.000 0.428 0.000 1.376 140 I HN 0.693 nan 8.210 nan 0.000 0.470 141 T N 2.294 116.988 114.554 0.234 0.000 2.940 141 T HA 0.344 4.710 4.350 0.027 0.000 0.288 141 T C 0.962 175.749 174.700 0.145 0.000 1.033 141 T CA -0.768 61.441 62.100 0.181 0.000 1.033 141 T CB 2.540 71.515 68.868 0.179 0.000 1.079 141 T HN 0.493 nan 8.240 nan 0.000 0.496 142 K N 0.424 120.885 120.400 0.102 0.000 2.209 142 K HA -0.150 4.186 4.320 0.027 0.000 0.204 142 K C 1.684 178.305 176.600 0.036 0.000 1.048 142 K CA 1.758 58.084 56.287 0.064 0.000 0.940 142 K CB -0.150 32.377 32.500 0.045 0.000 0.729 142 K HN 0.901 nan 8.250 nan 0.000 0.451 143 E N -1.232 118.989 120.200 0.035 0.000 2.140 143 E HA -0.097 4.269 4.350 0.027 0.000 0.191 143 E C 1.328 177.815 176.600 -0.190 0.000 0.973 143 E CA 0.488 56.841 56.400 -0.078 0.000 0.829 143 E CB 0.188 29.833 29.700 -0.091 0.000 0.781 143 E HN 0.404 nan 8.360 nan 0.000 0.466 144 H N -0.334 118.758 119.070 0.036 0.000 2.740 144 H HA 0.246 4.817 4.556 0.025 0.000 0.265 144 H C 0.798 176.164 175.328 0.064 0.000 0.978 144 H CA 0.336 56.408 56.048 0.040 0.000 1.198 144 H CB 0.721 30.499 29.762 0.027 0.000 1.467 144 H HN 0.040 nan 8.280 nan 0.000 0.511 145 R N -0.546 120.059 120.500 0.174 0.000 3.772 145 R HA -0.289 4.067 4.340 0.027 0.000 0.480 145 R C 1.255 177.652 176.300 0.162 0.000 0.241 145 R CA 1.424 57.605 56.100 0.134 0.000 1.508 145 R CB -1.644 28.693 30.300 0.062 0.000 0.956 145 R HN 0.536 nan 8.270 nan 0.000 0.583 146 G N -0.293 108.571 108.800 0.108 0.000 2.155 146 G HA2 -0.233 3.743 3.960 0.027 0.000 0.257 146 G HA3 -0.233 3.743 3.960 0.027 0.000 0.257 146 G C 0.419 175.395 174.900 0.127 0.000 0.983 146 G CA 1.313 46.479 45.100 0.111 0.000 0.676 146 G HN 0.891 nan 8.290 nan 0.000 0.528 147 G N -0.978 107.884 108.800 0.104 0.000 3.286 147 G HA2 0.696 4.672 3.960 0.027 0.000 0.173 147 G HA3 0.696 4.672 3.960 0.027 0.000 0.173 147 G C 0.237 175.043 174.900 -0.156 0.000 1.704 147 G CA -0.005 45.165 45.100 0.117 0.000 1.041 147 G HN 0.463 nan 8.290 nan 0.000 0.561 148 M N -0.578 118.786 119.600 -0.393 0.000 2.593 148 M HA 0.381 4.877 4.480 0.027 0.000 0.290 148 M C -1.213 174.699 176.300 -0.646 0.000 1.244 148 M CA -0.444 54.515 55.300 -0.569 0.000 0.857 148 M CB 2.894 34.979 32.600 -0.858 0.000 1.738 148 M HN 0.390 nan 8.290 nan 0.000 0.461 149 Q N 0.734 120.117 119.800 -0.695 0.000 2.297 149 Q HA 0.719 5.075 4.340 0.027 0.000 0.268 149 Q C -1.951 173.731 176.000 -0.529 0.000 1.045 149 Q CA -0.749 54.592 55.803 -0.770 0.000 0.861 149 Q CB 2.723 31.096 28.738 -0.608 0.000 1.344 149 Q HN 0.571 nan 8.270 nan 0.000 0.452 150 Y N -2.632 117.616 120.300 -0.087 0.000 2.581 150 Y HA 0.687 5.253 4.550 0.026 0.000 0.337 150 Y C -1.175 174.810 175.900 0.141 0.000 1.108 150 Y CA -1.297 56.755 58.100 -0.080 0.000 1.033 150 Y CB 0.852 38.978 38.460 -0.558 0.000 1.318 150 Y HN 0.242 nan 8.280 nan 0.000 0.459 151 V N 1.488 121.643 119.914 0.402 0.000 2.531 151 V HA 0.456 4.592 4.120 0.027 0.000 0.301 151 V C 0.121 176.541 176.094 0.545 0.000 1.034 151 V CA -0.902 61.631 62.300 0.389 0.000 0.865 151 V CB 1.716 33.616 31.823 0.129 0.000 0.995 151 V HN 0.929 nan 8.190 nan 0.000 0.424 152 S N 2.972 118.982 115.700 0.517 0.000 2.558 152 S HA -0.034 4.452 4.470 0.027 0.000 0.293 152 S C 1.642 176.391 174.600 0.249 0.000 1.292 152 S CA 0.452 58.827 58.200 0.291 0.000 1.063 152 S CB 0.723 63.991 63.200 0.114 0.000 0.831 152 S HN 1.137 nan 8.310 nan 0.000 0.499 153 T N 2.390 117.061 114.554 0.196 0.000 2.977 153 T HA -0.075 4.291 4.350 0.027 0.000 0.271 153 T C 1.574 176.340 174.700 0.111 0.000 1.105 153 T CA 1.121 63.336 62.100 0.192 0.000 1.116 153 T CB -0.215 68.744 68.868 0.152 0.000 0.878 153 T HN 0.610 nan 8.240 nan 0.000 0.509 154 K N 1.536 121.974 120.400 0.065 0.000 2.097 154 K HA 0.156 4.492 4.320 0.027 0.000 0.205 154 K C 1.877 178.509 176.600 0.053 0.000 1.050 154 K CA 1.159 57.464 56.287 0.031 0.000 0.938 154 K CB -0.588 31.914 32.500 0.004 0.000 0.718 154 K HN 0.542 nan 8.250 nan 0.000 0.442 155 I N -1.416 119.217 120.570 0.105 0.000 2.585 155 I HA 0.024 4.210 4.170 0.027 0.000 0.254 155 I C 0.130 176.359 176.117 0.187 0.000 1.129 155 I CA 0.317 61.687 61.300 0.117 0.000 1.455 155 I CB 0.277 38.353 38.000 0.126 0.000 1.111 155 I HN -0.027 nan 8.210 nan 0.000 0.433 156 F N 3.078 123.073 119.950 0.076 0.000 2.949 156 F HA 0.421 4.965 4.527 0.028 0.000 0.376 156 F C -2.786 173.121 175.800 0.177 0.000 1.205 156 F CA -2.608 55.463 58.000 0.119 0.000 1.155 156 F CB 1.102 40.162 39.000 0.100 0.000 1.495 156 F HN -0.248 nan 8.300 nan 0.000 0.551 157 P HA 0.224 nan 4.420 nan 0.000 0.273 157 P C 0.836 178.240 177.300 0.174 0.000 1.428 157 P CA 0.155 63.320 63.100 0.108 0.000 0.995 157 P CB 0.967 32.670 31.700 0.004 0.000 1.286 158 G N 2.844 111.863 108.800 0.365 0.000 2.559 158 G HA2 -0.250 3.726 3.960 0.027 0.000 0.216 158 G HA3 -0.250 3.726 3.960 0.027 0.000 0.216 158 G C 1.270 176.374 174.900 0.339 0.000 1.126 158 G CA 0.162 45.549 45.100 0.478 0.000 0.778 158 G HN 0.469 nan 8.290 nan 0.000 0.543 159 Q N 0.171 120.031 119.800 0.100 0.000 2.197 159 Q HA -0.211 4.145 4.340 0.027 0.000 0.207 159 Q C 2.133 178.227 176.000 0.157 0.000 0.984 159 Q CA 1.877 57.638 55.803 -0.072 0.000 0.869 159 Q CB -0.365 28.029 28.738 -0.574 0.000 0.906 159 Q HN 0.687 nan 8.270 nan 0.000 0.426 160 F N -1.839 118.175 119.950 0.108 0.000 2.293 160 F HA -0.130 4.414 4.527 0.027 0.000 0.300 160 F C 1.763 177.742 175.800 0.297 0.000 1.086 160 F CA 0.738 58.808 58.000 0.118 0.000 1.375 160 F CB -0.873 38.111 39.000 -0.026 0.000 1.045 160 F HN 0.063 nan 8.300 nan 0.000 0.516 161 Y N -0.467 119.340 120.300 -0.822 0.000 2.333 161 Y HA -0.272 4.294 4.550 0.026 0.000 0.290 161 Y C 2.024 177.938 175.900 0.023 0.000 1.144 161 Y CA 0.914 58.693 58.100 -0.535 0.000 1.228 161 Y CB -0.305 37.917 38.460 -0.396 0.000 0.985 161 Y HN 0.115 nan 8.280 nan 0.000 0.542 162 Y N -1.020 119.384 120.300 0.172 0.000 2.145 162 Y HA -0.329 4.239 4.550 0.030 0.000 0.286 162 Y C 2.747 178.789 175.900 0.237 0.000 1.145 162 Y CA 1.527 59.748 58.100 0.202 0.000 1.148 162 Y CB -0.467 38.100 38.460 0.179 0.000 0.981 162 Y HN -0.007 nan 8.280 nan 0.000 0.507 163 S N -0.463 115.454 115.700 0.361 0.000 2.355 163 S HA -0.173 4.313 4.470 0.027 0.000 0.222 163 S C 2.203 176.952 174.600 0.249 0.000 1.031 163 S CA 1.296 59.654 58.200 0.262 0.000 0.993 163 S CB -0.642 62.693 63.200 0.226 0.000 0.859 163 S HN 0.186 nan 8.310 nan 0.000 0.453 164 V N 1.362 121.468 119.914 0.320 0.000 2.282 164 V HA -0.229 3.907 4.120 0.027 0.000 0.249 164 V C 1.869 178.155 176.094 0.319 0.000 1.057 164 V CA 2.144 64.655 62.300 0.350 0.000 1.032 164 V CB -0.731 31.376 31.823 0.474 0.000 0.645 164 V HN 0.534 nan 8.190 nan 0.000 0.447 165 F N 1.239 121.268 119.950 0.133 0.000 2.134 165 F HA -0.194 4.347 4.527 0.023 0.000 0.299 165 F C 2.202 177.916 175.800 -0.143 0.000 1.097 165 F CA 2.013 59.913 58.000 -0.167 0.000 1.264 165 F CB -0.239 38.583 39.000 -0.296 0.000 1.001 165 F HN 0.208 nan 8.300 nan 0.000 0.479 166 D N 0.731 121.127 120.400 -0.005 0.000 2.123 166 D HA -0.194 4.462 4.640 0.027 0.000 0.196 166 D C 2.423 178.631 176.300 -0.153 0.000 0.992 166 D CA 1.438 55.372 54.000 -0.110 0.000 0.833 166 D CB -0.572 40.266 40.800 0.063 0.000 0.954 166 D HN 0.336 nan 8.370 nan 0.000 0.455 167 L N -0.150 121.046 121.223 -0.046 0.000 2.042 167 L HA -0.229 4.127 4.340 0.027 0.000 0.210 167 L C 2.424 179.230 176.870 -0.106 0.000 1.076 167 L CA 1.286 56.105 54.840 -0.035 0.000 0.749 167 L CB -0.427 41.661 42.059 0.049 0.000 0.893 167 L HN 0.173 nan 8.230 nan 0.000 0.432 168 H N -0.037 118.868 119.070 -0.274 0.000 2.326 168 H HA -0.146 4.424 4.556 0.024 0.000 0.301 168 H C 2.272 177.288 175.328 -0.520 0.000 1.081 168 H CA 1.535 57.367 56.048 -0.361 0.000 1.334 168 H CB -0.017 29.479 29.762 -0.443 0.000 1.385 168 H HN 0.113 nan 8.280 nan 0.000 0.504 169 L N 0.464 121.249 121.223 -0.730 0.000 2.013 169 L HA -0.244 4.112 4.340 0.027 0.000 0.212 169 L C 2.435 179.002 176.870 -0.505 0.000 1.073 169 L CA 1.838 56.203 54.840 -0.792 0.000 0.753 169 L CB -0.369 41.190 42.059 -0.835 0.000 0.890 169 L HN 0.397 nan 8.230 nan 0.000 0.432 170 K N -0.499 119.699 120.400 -0.336 0.000 2.103 170 K HA -0.244 4.092 4.320 0.027 0.000 0.207 170 K C 1.797 178.299 176.600 -0.164 0.000 1.048 170 K CA 1.838 58.010 56.287 -0.192 0.000 0.930 170 K CB -0.236 32.192 32.500 -0.119 0.000 0.716 170 K HN 0.268 nan 8.250 nan 0.000 0.444 171 N N 1.121 119.692 118.700 -0.214 0.000 2.142 171 N HA -0.135 4.622 4.740 0.027 0.000 0.186 171 N C 1.431 176.887 175.510 -0.090 0.000 1.023 171 N CA 1.208 54.172 53.050 -0.145 0.000 0.852 171 N CB -0.051 38.318 38.487 -0.198 0.000 0.998 171 N HN 0.089 nan 8.380 nan 0.000 0.424 172 N N 0.540 119.044 118.700 -0.326 0.000 2.060 172 N HA -0.162 4.594 4.740 0.027 0.000 0.195 172 N C 1.384 176.914 175.510 0.033 0.000 1.028 172 N CA 1.035 53.935 53.050 -0.250 0.000 0.861 172 N CB -0.345 37.636 38.487 -0.843 0.000 1.029 172 N HN 0.405 nan 8.380 nan 0.000 0.428 173 I N 0.491 121.035 120.570 -0.043 0.000 3.291 173 I HA -0.094 4.092 4.170 0.027 0.000 0.279 173 I C 0.841 177.006 176.117 0.080 0.000 1.294 173 I CA 0.610 61.945 61.300 0.059 0.000 1.428 173 I CB 0.027 38.031 38.000 0.007 0.000 1.070 173 I HN 0.070 nan 8.210 nan 0.000 0.478 174 K N -0.019 120.429 120.400 0.080 0.000 2.437 174 K HA -0.032 4.304 4.320 0.027 0.000 0.198 174 K C 0.130 176.716 176.600 -0.024 0.000 1.024 174 K CA -0.256 56.056 56.287 0.041 0.000 1.148 174 K CB 0.053 32.584 32.500 0.051 0.000 0.860 174 K HN 0.176 nan 8.250 nan 0.000 0.515 175 W N 1.979 123.143 121.300 -0.228 0.000 2.150 175 W HA 0.069 4.750 4.660 0.035 0.000 0.341 175 W C -0.319 175.978 176.519 -0.371 0.000 1.276 175 W CA 0.414 57.414 57.345 -0.575 0.000 1.238 175 W CB 0.621 29.727 29.460 -0.590 0.000 1.128 175 W HN -0.085 nan 8.180 nan 0.000 0.581 176 D N 2.527 121.865 120.400 -1.770 0.000 2.819 176 D HA 0.079 4.735 4.640 0.027 0.000 0.232 176 D C 0.970 176.139 176.300 -1.885 0.000 1.160 176 D CA -0.372 52.711 54.000 -1.530 0.000 0.858 176 D CB 1.903 42.259 40.800 -0.740 0.000 1.610 176 D HN 0.515 nan 8.370 nan 0.000 0.481 177 E N 0.737 120.164 120.200 -1.288 0.000 2.108 177 E HA -0.226 4.140 4.350 0.027 0.000 0.203 177 E C 1.740 178.128 176.600 -0.352 0.000 1.022 177 E CA 1.710 57.743 56.400 -0.611 0.000 0.823 177 E CB -0.402 29.130 29.700 -0.280 0.000 0.744 177 E HN 0.566 nan 8.360 nan 0.000 0.456 178 S N 1.310 116.797 115.700 -0.354 0.000 2.402 178 S HA -0.226 4.260 4.470 0.027 0.000 0.233 178 S C 1.851 176.352 174.600 -0.166 0.000 1.030 178 S CA 1.081 59.155 58.200 -0.211 0.000 1.003 178 S CB -0.252 62.826 63.200 -0.202 0.000 0.813 178 S HN 0.169 nan 8.310 nan 0.000 0.477 179 Q N 1.485 121.110 119.800 -0.292 0.000 2.167 179 Q HA 0.243 4.599 4.340 0.027 0.000 0.202 179 Q C 1.550 177.621 176.000 0.118 0.000 0.970 179 Q CA 1.065 56.798 55.803 -0.117 0.000 0.855 179 Q CB -0.940 27.586 28.738 -0.353 0.000 0.911 179 Q HN 0.808 nan 8.270 nan 0.000 0.438 180 G N 1.150 110.060 108.800 0.183 0.000 2.526 180 G HA2 -0.226 3.750 3.960 0.027 0.000 0.250 180 G HA3 -0.226 3.750 3.960 0.027 0.000 0.250 180 G C -1.190 173.910 174.900 0.333 0.000 1.289 180 G CA -0.385 44.867 45.100 0.252 0.000 0.947 180 G HN 0.292 nan 8.290 nan 0.000 0.517 181 D N -0.095 120.445 120.400 0.233 0.000 2.581 181 D HA 0.193 4.849 4.640 0.027 0.000 0.238 181 D C 1.750 178.003 176.300 -0.080 0.000 1.145 181 D CA 0.517 54.599 54.000 0.136 0.000 0.866 181 D CB 0.753 41.687 40.800 0.223 0.000 1.151 181 D HN 0.849 nan 8.370 nan 0.000 0.500 182 L N 5.103 125.893 121.223 -0.721 0.000 1.990 182 L HA -0.253 4.103 4.340 0.027 0.000 0.213 182 L C 1.626 178.434 176.870 -0.102 0.000 1.072 182 L CA 1.867 56.158 54.840 -0.915 0.000 0.755 182 L CB -0.854 40.372 42.059 -1.389 0.000 0.889 182 L HN 0.509 nan 8.230 nan 0.000 0.432 183 N N -0.177 118.618 118.700 0.159 0.000 2.149 183 N HA -0.200 4.556 4.740 0.027 0.000 0.188 183 N C 1.826 177.429 175.510 0.155 0.000 1.019 183 N CA 1.637 54.806 53.050 0.199 0.000 0.857 183 N CB -0.153 38.445 38.487 0.185 0.000 0.997 183 N HN 0.576 nan 8.380 nan 0.000 0.426 184 E N -0.941 119.354 120.200 0.159 0.000 2.112 184 E HA -0.123 4.243 4.350 0.027 0.000 0.190 184 E C 1.592 178.286 176.600 0.157 0.000 0.979 184 E CA 0.240 56.727 56.400 0.145 0.000 0.814 184 E CB -0.110 29.679 29.700 0.149 0.000 0.762 184 E HN 0.403 nan 8.360 nan 0.000 0.460 185 Y N 1.291 121.632 120.300 0.069 0.000 2.114 185 Y HA -0.292 4.273 4.550 0.024 0.000 0.282 185 Y C 2.058 177.996 175.900 0.063 0.000 1.165 185 Y CA 1.412 59.568 58.100 0.094 0.000 1.148 185 Y CB -0.446 38.120 38.460 0.178 0.000 0.972 185 Y HN -0.188 nan 8.280 nan 0.000 0.504 186 V N 0.602 120.500 119.914 -0.027 0.000 2.343 186 V HA -0.322 3.814 4.120 0.027 0.000 0.247 186 V C 2.641 178.718 176.094 -0.029 0.000 1.051 186 V CA 1.971 64.191 62.300 -0.133 0.000 1.036 186 V CB -1.487 30.362 31.823 0.043 0.000 0.654 186 V HN 0.608 nan 8.190 nan 0.000 0.451 187 A N -0.230 122.616 122.820 0.042 0.000 2.067 187 A HA -0.074 4.262 4.320 0.027 0.000 0.217 187 A C 1.792 179.401 177.584 0.041 0.000 1.156 187 A CA 1.299 53.381 52.037 0.075 0.000 0.683 187 A CB -0.294 18.754 19.000 0.081 0.000 0.808 187 A HN 0.613 nan 8.150 nan 0.000 0.455 188 N N -0.276 118.420 118.700 -0.006 0.000 2.184 188 N HA 0.221 4.977 4.740 0.027 0.000 0.206 188 N C 0.415 175.892 175.510 -0.055 0.000 1.151 188 N CA 0.587 53.632 53.050 -0.008 0.000 0.878 188 N CB 0.205 38.703 38.487 0.020 0.000 1.014 188 N HN 0.369 nan 8.380 nan 0.000 0.512 189 A N 1.298 124.026 122.820 -0.152 0.000 2.511 189 A HA 0.034 4.370 4.320 0.027 0.000 0.242 189 A C 0.717 178.270 177.584 -0.050 0.000 1.069 189 A CA -0.007 51.909 52.037 -0.201 0.000 0.763 189 A CB -0.101 18.665 19.000 -0.391 0.000 1.001 189 A HN 0.091 nan 8.150 nan 0.000 0.498 190 N N 1.716 120.398 118.700 -0.031 0.000 3.243 190 N HA 0.094 4.850 4.740 0.027 0.000 0.310 190 N C 0.230 175.761 175.510 0.035 0.000 1.313 190 N CA 0.556 53.612 53.050 0.010 0.000 1.204 190 N CB -0.362 38.130 38.487 0.009 0.000 1.483 190 N HN 0.745 nan 8.380 nan 0.000 0.553 191 T N -2.520 112.081 114.554 0.078 0.000 2.918 191 T HA 0.339 4.705 4.350 0.027 0.000 0.283 191 T C 1.956 176.741 174.700 0.142 0.000 1.001 191 T CA -0.763 61.416 62.100 0.131 0.000 1.041 191 T CB 0.926 69.955 68.868 0.268 0.000 1.028 191 T HN 0.119 nan 8.240 nan 0.000 0.511 192 I N 0.205 120.862 120.570 0.145 0.000 2.194 192 I HA -0.167 4.019 4.170 0.027 0.000 0.246 192 I C 2.266 178.489 176.117 0.177 0.000 1.093 192 I CA 1.669 63.054 61.300 0.142 0.000 1.355 192 I CB -0.547 37.546 38.000 0.156 0.000 1.046 192 I HN 0.732 nan 8.210 nan 0.000 0.413 193 Y N 2.007 122.367 120.300 0.100 0.000 2.081 193 Y HA -0.351 4.213 4.550 0.023 0.000 0.280 193 Y C 2.236 178.137 175.900 0.003 0.000 1.163 193 Y CA 2.209 60.341 58.100 0.054 0.000 1.135 193 Y CB -0.677 37.673 38.460 -0.183 0.000 0.970 193 Y HN 0.216 nan 8.280 nan 0.000 0.498 194 N N -0.679 118.049 118.700 0.046 0.000 2.289 194 N HA -0.157 4.599 4.740 0.027 0.000 0.184 194 N C 1.490 176.976 175.510 -0.039 0.000 1.016 194 N CA 0.650 53.687 53.050 -0.022 0.000 0.872 194 N CB -0.007 38.528 38.487 0.080 0.000 0.973 194 N HN 0.180 nan 8.380 nan 0.000 0.433 195 K N 0.911 121.307 120.400 -0.006 0.000 2.211 195 K HA 0.035 4.371 4.320 0.027 0.000 0.203 195 K C 0.461 177.045 176.600 -0.028 0.000 1.050 195 K CA 0.481 56.763 56.287 -0.009 0.000 0.945 195 K CB -0.055 32.452 32.500 0.012 0.000 0.732 195 K HN 0.296 nan 8.250 nan 0.000 0.451 196 I N 3.273 123.812 120.570 -0.053 0.000 2.278 196 I HA -0.031 4.156 4.170 0.027 0.000 0.300 196 I C 0.766 176.847 176.117 -0.060 0.000 1.174 196 I CA -0.283 60.989 61.300 -0.047 0.000 1.347 196 I CB -0.232 37.740 38.000 -0.046 0.000 1.473 196 I HN 0.029 nan 8.210 nan 0.000 0.595 197 T N -0.133 114.403 114.554 -0.031 0.000 2.849 197 T HA 0.183 4.549 4.350 0.027 0.000 0.276 197 T C 1.041 175.753 174.700 0.020 0.000 0.971 197 T CA -0.594 61.497 62.100 -0.014 0.000 0.949 197 T CB 1.702 70.564 68.868 -0.009 0.000 1.093 197 T HN 0.564 nan 8.240 nan 0.000 0.545 198 E N -0.024 120.205 120.200 0.049 0.000 2.106 198 E HA -0.183 4.183 4.350 0.027 0.000 0.192 198 E C 1.274 177.916 176.600 0.070 0.000 0.984 198 E CA 1.179 57.640 56.400 0.102 0.000 0.806 198 E CB -0.168 29.607 29.700 0.124 0.000 0.750 198 E HN 0.631 nan 8.360 nan 0.000 0.458 199 D N 0.113 120.543 120.400 0.049 0.000 2.104 199 D HA -0.163 4.493 4.640 0.027 0.000 0.194 199 D C 2.023 178.359 176.300 0.059 0.000 0.994 199 D CA 1.159 55.189 54.000 0.050 0.000 0.830 199 D CB -0.240 40.575 40.800 0.025 0.000 0.959 199 D HN 0.102 nan 8.370 nan 0.000 0.452 200 V N 1.397 121.330 119.914 0.031 0.000 2.295 200 V HA -0.214 3.922 4.120 0.027 0.000 0.246 200 V C 2.481 178.609 176.094 0.058 0.000 1.049 200 V CA 0.940 63.265 62.300 0.041 0.000 1.024 200 V CB -0.262 31.566 31.823 0.008 0.000 0.648 200 V HN 0.185 nan 8.190 nan 0.000 0.447 201 I N 0.323 120.884 120.570 -0.016 0.000 2.127 201 I HA -0.239 3.947 4.170 0.027 0.000 0.241 201 I C 2.378 178.406 176.117 -0.148 0.000 1.075 201 I CA 1.839 63.049 61.300 -0.150 0.000 1.334 201 I CB -1.381 36.387 38.000 -0.387 0.000 1.040 201 I HN 0.345 nan 8.210 nan 0.000 0.405 202 D N -0.020 120.343 120.400 -0.061 0.000 2.133 202 D HA -0.270 4.386 4.640 0.027 0.000 0.192 202 D C 2.127 178.457 176.300 0.051 0.000 1.001 202 D CA 1.502 55.508 54.000 0.012 0.000 0.844 202 D CB -0.527 40.323 40.800 0.082 0.000 0.944 202 D HN 0.407 nan 8.370 nan 0.000 0.447 203 Y N 1.220 121.505 120.300 -0.024 0.000 2.200 203 Y HA -0.193 4.373 4.550 0.026 0.000 0.290 203 Y C 2.404 178.295 175.900 -0.014 0.000 1.137 203 Y CA 1.739 59.832 58.100 -0.013 0.000 1.163 203 Y CB -0.297 38.156 38.460 -0.012 0.000 0.988 203 Y HN -0.096 nan 8.280 nan 0.000 0.518 204 T N 1.565 116.188 114.554 0.115 0.000 2.674 204 T HA -0.183 4.183 4.350 0.027 0.000 0.265 204 T C 1.921 176.613 174.700 -0.014 0.000 1.039 204 T CA 2.191 64.324 62.100 0.055 0.000 1.150 204 T CB -0.557 68.393 68.868 0.137 0.000 0.864 204 T HN 0.602 nan 8.240 nan 0.000 0.427 205 I N -2.161 118.382 120.570 -0.045 0.000 2.584 205 I HA 0.096 4.282 4.170 0.027 0.000 0.255 205 I C 0.879 176.978 176.117 -0.031 0.000 1.145 205 I CA 0.258 61.529 61.300 -0.048 0.000 1.462 205 I CB -0.101 37.805 38.000 -0.158 0.000 1.102 205 I HN -0.024 nan 8.210 nan 0.000 0.433 206 K N 1.220 121.598 120.400 -0.038 0.000 1.941 206 K HA -0.260 4.076 4.320 0.027 0.000 0.187 206 K C 0.228 176.858 176.600 0.050 0.000 1.490 206 K CA 1.859 58.130 56.287 -0.027 0.000 0.446 206 K CB -1.737 30.713 32.500 -0.084 0.000 0.688 206 K HN 0.340 nan 8.250 nan 0.000 0.803 207 D N 0.743 121.114 120.400 -0.048 0.000 2.368 207 D HA 0.192 4.848 4.640 0.027 0.000 0.218 207 D C 1.365 177.468 176.300 -0.328 0.000 1.112 207 D CA 0.864 54.733 54.000 -0.217 0.000 0.834 207 D CB -0.161 40.525 40.800 -0.191 0.000 0.953 207 D HN 0.589 nan 8.370 nan 0.000 0.505 208 G N 0.549 109.275 108.800 -0.123 0.000 2.625 208 G HA2 -0.154 3.822 3.960 0.027 0.000 0.214 208 G HA3 -0.154 3.822 3.960 0.027 0.000 0.214 208 G C 0.692 175.592 174.900 0.001 0.000 1.132 208 G CA 0.160 45.226 45.100 -0.058 0.000 0.782 208 G HN 0.320 nan 8.290 nan 0.000 0.538 209 Y N -0.305 120.015 120.300 0.033 0.000 2.330 209 Y HA 0.636 5.204 4.550 0.030 0.000 0.341 209 Y C 0.100 176.011 175.900 0.019 0.000 1.278 209 Y CA -1.570 56.562 58.100 0.055 0.000 1.453 209 Y CB 0.794 39.311 38.460 0.096 0.000 1.342 209 Y HN 0.011 nan 8.280 nan 0.000 0.590 210 E N 1.041 121.326 120.200 0.141 0.000 2.238 210 E HA 0.313 4.679 4.350 0.027 0.000 0.267 210 E C -1.517 174.849 176.600 -0.390 0.000 0.887 210 E CA -1.027 55.362 56.400 -0.018 0.000 0.769 210 E CB 2.325 32.165 29.700 0.233 0.000 1.187 210 E HN 0.724 nan 8.360 nan 0.000 0.416 211 E N 2.251 122.328 120.200 -0.206 0.000 2.246 211 E HA 0.223 4.590 4.350 0.027 0.000 0.266 211 E C -1.536 175.033 176.600 -0.051 0.000 0.880 211 E CA -0.586 55.650 56.400 -0.273 0.000 0.762 211 E CB 1.296 30.939 29.700 -0.095 0.000 1.180 211 E HN 0.334 nan 8.360 nan 0.000 0.416 212 D N 2.915 123.355 120.400 0.066 0.000 2.527 212 D HA 0.223 4.879 4.640 0.027 0.000 0.233 212 D C -0.743 175.625 176.300 0.113 0.000 1.063 212 D CA -0.516 53.533 54.000 0.082 0.000 0.880 212 D CB 1.814 42.631 40.800 0.028 0.000 1.457 212 D HN 0.425 nan 8.370 nan 0.000 0.475 213 E N 0.527 120.743 120.200 0.026 0.000 2.366 213 E HA 0.280 4.646 4.350 0.027 0.000 0.266 213 E C -0.874 175.707 176.600 -0.032 0.000 1.051 213 E CA -0.170 56.293 56.400 0.104 0.000 0.884 213 E CB 0.931 30.680 29.700 0.082 0.000 1.006 213 E HN 0.289 nan 8.360 nan 0.000 0.417 214 Y N 1.066 121.483 120.300 0.196 0.000 2.346 214 Y HA 0.250 4.817 4.550 0.028 0.000 0.332 214 Y C -0.296 175.706 175.900 0.170 0.000 0.985 214 Y CA -0.806 57.424 58.100 0.215 0.000 1.112 214 Y CB 1.454 40.088 38.460 0.290 0.000 1.170 214 Y HN 0.456 nan 8.280 nan 0.000 0.447 215 N N 2.246 121.099 118.700 0.255 0.000 2.489 215 N HA 0.505 5.261 4.740 0.027 0.000 0.284 215 N C -1.051 174.593 175.510 0.223 0.000 1.158 215 N CA -0.957 52.213 53.050 0.200 0.000 0.965 215 N CB 1.087 39.654 38.487 0.133 0.000 1.195 215 N HN 0.419 nan 8.380 nan 0.000 0.506 216 L N 1.162 122.500 121.223 0.191 0.000 2.559 216 L HA 0.002 4.358 4.340 0.027 0.000 0.282 216 L C 1.526 178.544 176.870 0.246 0.000 1.232 216 L CA 0.690 55.658 54.840 0.213 0.000 0.885 216 L CB -0.210 42.013 42.059 0.274 0.000 1.131 216 L HN 1.056 nan 8.230 nan 0.000 0.498 217 G N 1.741 110.703 108.800 0.269 0.000 2.284 217 G HA2 -0.209 3.767 3.960 0.027 0.000 0.216 217 G HA3 -0.209 3.767 3.960 0.027 0.000 0.216 217 G C 0.073 175.193 174.900 0.367 0.000 1.009 217 G CA -0.270 45.026 45.100 0.326 0.000 0.625 217 G HN 0.595 nan 8.290 nan 0.000 0.501 218 D N 1.365 121.975 120.400 0.350 0.000 2.344 218 D HA 0.700 5.356 4.640 0.027 0.000 0.244 218 D C 0.616 177.249 176.300 0.555 0.000 1.134 218 D CA 1.090 55.344 54.000 0.423 0.000 0.930 218 D CB 1.515 42.583 40.800 0.445 0.000 1.175 218 D HN 1.035 nan 8.370 nan 0.000 0.437 219 A N 0.487 123.678 122.820 0.619 0.000 2.594 219 A HA 0.623 4.959 4.320 0.027 0.000 0.291 219 A C -1.789 176.291 177.584 0.827 0.000 1.105 219 A CA -0.736 51.702 52.037 0.668 0.000 0.694 219 A CB 1.334 20.726 19.000 0.654 0.000 1.291 219 A HN 0.352 nan 8.150 nan 0.000 0.410 220 F N 0.740 121.075 119.950 0.641 0.000 2.467 220 F HA 0.719 5.262 4.527 0.027 0.000 0.336 220 F C -1.362 174.792 175.800 0.590 0.000 1.123 220 F CA -1.531 56.789 58.000 0.534 0.000 0.964 220 F CB 1.393 40.563 39.000 0.283 0.000 1.136 220 F HN 0.479 nan 8.300 nan 0.000 0.447 221 F N 8.841 128.675 119.950 -0.193 0.000 2.444 221 F HA 0.679 5.222 4.527 0.027 0.000 0.342 221 F C -1.722 173.921 175.800 -0.262 0.000 1.121 221 F CA -1.316 56.611 58.000 -0.122 0.000 0.997 221 F CB 0.930 39.918 39.000 -0.019 0.000 1.130 221 F HN 0.341 nan 8.300 nan 0.000 0.454 222 F N 4.216 123.544 119.950 -1.037 0.000 2.628 222 F HA 0.475 5.017 4.527 0.026 0.000 0.309 222 F C -1.139 174.302 175.800 -0.599 0.000 1.108 222 F CA -1.605 55.955 58.000 -0.733 0.000 0.971 222 F CB 0.181 38.794 39.000 -0.645 0.000 1.279 222 F HN 0.490 nan 8.300 nan 0.000 0.441 223 N N 1.570 120.106 118.700 -0.273 0.000 2.347 223 N HA 0.170 4.926 4.740 0.027 0.000 0.253 223 N C 0.297 175.565 175.510 -0.403 0.000 1.274 223 N CA -0.247 52.536 53.050 -0.445 0.000 0.941 223 N CB 0.676 39.047 38.487 -0.193 0.000 1.200 223 N HN 0.885 nan 8.380 nan 0.000 0.514 224 K N -1.351 118.601 120.400 -0.747 0.000 2.525 224 K HA 0.005 4.341 4.320 0.027 0.000 0.192 224 K C -0.118 176.366 176.600 -0.194 0.000 1.029 224 K CA 0.691 56.672 56.287 -0.509 0.000 1.029 224 K CB -0.303 31.635 32.500 -0.937 0.000 0.814 224 K HN 0.516 nan 8.250 nan 0.000 0.503 225 Y N 0.593 120.948 120.300 0.093 0.000 2.458 225 Y HA 0.214 4.780 4.550 0.026 0.000 0.256 225 Y C 0.352 176.441 175.900 0.315 0.000 1.159 225 Y CA -1.059 57.174 58.100 0.223 0.000 1.261 225 Y CB 0.380 38.913 38.460 0.122 0.000 1.119 225 Y HN -0.201 nan 8.280 nan 0.000 0.524 226 V N 2.594 122.760 119.914 0.421 0.000 2.508 226 V HA 0.022 4.158 4.120 0.027 0.000 0.281 226 V C 0.024 176.383 176.094 0.442 0.000 1.041 226 V CA -0.707 61.857 62.300 0.441 0.000 1.016 226 V CB 0.942 33.031 31.823 0.443 0.000 0.984 226 V HN 0.098 nan 8.190 nan 0.000 0.478 227 L N 7.869 129.289 121.223 0.328 0.000 2.367 227 L HA 0.476 4.832 4.340 0.027 0.000 0.275 227 L C -0.003 177.035 176.870 0.280 0.000 1.129 227 L CA 0.728 55.647 54.840 0.131 0.000 0.839 227 L CB 0.087 41.917 42.059 -0.381 0.000 1.133 227 L HN 0.896 nan 8.230 nan 0.000 0.453 228 H N 3.327 122.433 119.070 0.060 0.000 3.042 228 H HA 0.591 5.164 4.556 0.029 0.000 0.346 228 H C -1.843 173.265 175.328 -0.366 0.000 1.294 228 H CA -0.954 55.032 56.048 -0.102 0.000 1.141 228 H CB 1.426 30.955 29.762 -0.388 0.000 1.872 228 H HN 0.685 nan 8.280 nan 0.000 0.541 229 Q N 0.761 120.172 119.800 -0.648 0.000 2.534 229 Q HA 0.577 4.933 4.340 0.027 0.000 0.290 229 Q C -1.440 174.210 176.000 -0.584 0.000 0.991 229 Q CA -1.127 54.239 55.803 -0.730 0.000 0.783 229 Q CB 1.807 29.835 28.738 -1.183 0.000 1.470 229 Q HN 0.551 nan 8.270 nan 0.000 0.406 230 S N 0.514 115.961 115.700 -0.421 0.000 2.580 230 S HA 0.438 4.924 4.470 0.027 0.000 0.274 230 S C -0.109 174.288 174.600 -0.339 0.000 1.329 230 S CA -0.663 57.352 58.200 -0.308 0.000 1.036 230 S CB 0.998 64.096 63.200 -0.171 0.000 0.919 230 S HN 0.394 nan 8.310 nan 0.000 0.515 231 V N 3.675 123.441 119.914 -0.248 0.000 2.612 231 V HA 0.377 4.513 4.120 0.027 0.000 0.301 231 V C -2.309 173.729 176.094 -0.093 0.000 1.046 231 V CA -2.270 59.908 62.300 -0.203 0.000 0.946 231 V CB 1.165 32.885 31.823 -0.172 0.000 1.003 231 V HN 0.635 nan 8.190 nan 0.000 0.459 232 P HA 0.161 nan 4.420 nan 0.000 0.271 232 P C -0.757 176.564 177.300 0.035 0.000 1.216 232 P CA -0.291 62.804 63.100 -0.008 0.000 0.776 232 P CB 0.450 32.138 31.700 -0.020 0.000 0.881 233 L N 3.580 124.850 121.223 0.078 0.000 2.278 233 L HA 0.257 4.613 4.340 0.027 0.000 0.287 233 L C 0.430 177.376 176.870 0.127 0.000 1.072 233 L CA -0.231 54.681 54.840 0.120 0.000 0.819 233 L CB -0.230 41.911 42.059 0.137 0.000 1.176 233 L HN 0.200 nan 8.230 nan 0.000 0.435 234 K N 6.753 127.239 120.400 0.143 0.000 2.350 234 K HA 0.330 4.667 4.320 0.027 0.000 0.279 234 K C -2.341 174.406 176.600 0.245 0.000 1.027 234 K CA -1.420 54.950 56.287 0.139 0.000 0.969 234 K CB 0.687 33.211 32.500 0.040 0.000 0.954 234 K HN 0.420 nan 8.250 nan 0.000 0.474 235 P HA 0.093 nan 4.420 nan 0.000 0.272 235 P C 0.152 177.567 177.300 0.193 0.000 1.230 235 P CA 0.288 63.473 63.100 0.142 0.000 0.788 235 P CB 0.692 32.446 31.700 0.090 0.000 0.949 236 G N -0.360 108.487 108.800 0.078 0.000 2.201 236 G HA2 -0.219 3.757 3.960 0.027 0.000 0.212 236 G HA3 -0.219 3.757 3.960 0.027 0.000 0.212 236 G C 0.241 175.031 174.900 -0.185 0.000 0.994 236 G CA 0.345 45.475 45.100 0.050 0.000 0.644 236 G HN 0.572 nan 8.290 nan 0.000 0.508 237 L N -0.128 120.818 121.223 -0.462 0.000 2.588 237 L HA 0.604 4.960 4.340 0.027 0.000 0.194 237 L C 0.493 177.022 176.870 -0.569 0.000 1.070 237 L CA 0.708 55.098 54.840 -0.750 0.000 0.852 237 L CB 0.209 41.427 42.059 -1.401 0.000 1.199 237 L HN 0.236 nan 8.230 nan 0.000 0.486 238 H N -0.105 118.880 119.070 -0.142 0.000 2.637 238 H HA 0.407 4.979 4.556 0.026 0.000 0.363 238 H C 0.109 175.414 175.328 -0.039 0.000 1.131 238 H CA -0.723 55.283 56.048 -0.069 0.000 1.183 238 H CB 1.978 31.712 29.762 -0.046 0.000 1.637 238 H HN -0.144 nan 8.280 nan 0.000 0.531 239 K N 1.035 121.494 120.400 0.098 0.000 2.097 239 K HA 0.012 4.348 4.320 0.027 0.000 0.205 239 K C 0.450 177.073 176.600 0.038 0.000 1.050 239 K CA 0.602 56.917 56.287 0.046 0.000 0.938 239 K CB 0.186 32.697 32.500 0.019 0.000 0.718 239 K HN 0.352 nan 8.250 nan 0.000 0.442 240 L N 0.090 121.335 121.223 0.037 0.000 2.472 240 L HA 0.325 4.681 4.340 0.027 0.000 0.260 240 L C -1.575 175.266 176.870 -0.048 0.000 0.963 240 L CA -0.788 54.046 54.840 -0.011 0.000 0.829 240 L CB 1.914 43.945 42.059 -0.047 0.000 1.348 240 L HN 0.022 nan 8.230 nan 0.000 0.408 241 R N 2.652 123.121 120.500 -0.052 0.000 2.494 241 R HA 0.838 5.194 4.340 0.027 0.000 0.305 241 R C -1.322 174.932 176.300 -0.077 0.000 0.959 241 R CA -0.436 55.592 56.100 -0.120 0.000 0.864 241 R CB 1.422 31.687 30.300 -0.058 0.000 1.159 241 R HN 0.623 nan 8.270 nan 0.000 0.446 242 R N 2.224 122.649 120.500 -0.126 0.000 2.732 242 R HA 0.846 5.202 4.340 0.027 0.000 0.278 242 R C -1.068 175.145 176.300 -0.144 0.000 0.976 242 R CA -0.907 55.136 56.100 -0.094 0.000 0.963 242 R CB 2.396 32.626 30.300 -0.117 0.000 1.150 242 R HN 0.794 nan 8.270 nan 0.000 0.478 243 A N 2.102 124.864 122.820 -0.097 0.000 2.427 243 A HA 0.532 4.868 4.320 0.027 0.000 0.298 243 A C -1.698 175.860 177.584 -0.043 0.000 1.036 243 A CA -0.574 51.296 52.037 -0.278 0.000 0.701 243 A CB 0.985 19.634 19.000 -0.585 0.000 1.250 243 A HN 0.697 nan 8.150 nan 0.000 0.412 244 F N 2.913 122.708 119.950 -0.259 0.000 2.436 244 F HA 0.656 5.198 4.527 0.025 0.000 0.340 244 F C -0.707 175.081 175.800 -0.019 0.000 1.113 244 F CA -0.521 57.409 58.000 -0.118 0.000 1.022 244 F CB 1.535 40.469 39.000 -0.111 0.000 1.128 244 F HN 0.376 nan 8.300 nan 0.000 0.466 245 V N 7.363 126.931 119.914 -0.576 0.000 2.444 245 V HA 0.389 4.526 4.120 0.027 0.000 0.294 245 V C -0.401 175.394 176.094 -0.498 0.000 1.022 245 V CA -0.712 61.438 62.300 -0.250 0.000 0.850 245 V CB 1.557 33.486 31.823 0.177 0.000 0.992 245 V HN 0.545 nan 8.190 nan 0.000 0.426 246 I N 5.608 126.002 120.570 -0.293 0.000 2.354 246 I HA 0.517 4.703 4.170 0.027 0.000 0.292 246 I C 0.277 176.297 176.117 -0.162 0.000 0.989 246 I CA -0.401 60.751 61.300 -0.247 0.000 1.188 246 I CB 1.198 39.120 38.000 -0.130 0.000 1.342 246 I HN 0.416 nan 8.210 nan 0.000 0.457 247 R N 7.113 127.447 120.500 -0.275 0.000 2.297 247 R HA 0.652 5.008 4.340 0.027 0.000 0.308 247 R C -0.951 175.305 176.300 -0.073 0.000 1.029 247 R CA -0.607 55.308 56.100 -0.309 0.000 0.929 247 R CB 0.723 30.406 30.300 -1.027 0.000 1.046 247 R HN 0.541 nan 8.270 nan 0.000 0.461 248 L N 2.452 123.740 121.223 0.109 0.000 2.362 248 L HA 0.624 4.980 4.340 0.027 0.000 0.271 248 L C 0.354 177.358 176.870 0.223 0.000 1.002 248 L CA -1.211 53.730 54.840 0.169 0.000 0.818 248 L CB 1.949 44.118 42.059 0.184 0.000 1.298 248 L HN 0.352 nan 8.230 nan 0.000 0.420 249 V N -2.111 117.947 119.914 0.241 0.000 3.204 249 V HA 0.608 4.744 4.120 0.027 0.000 0.316 249 V C -0.870 175.393 176.094 0.281 0.000 1.160 249 V CA -0.779 61.664 62.300 0.239 0.000 1.044 249 V CB 2.018 33.980 31.823 0.232 0.000 1.136 249 V HN 0.752 nan 8.190 nan 0.000 0.455 250 D N -1.147 119.432 120.400 0.297 0.000 2.283 250 D HA 0.255 4.911 4.640 0.027 0.000 0.248 250 D C 0.641 177.083 176.300 0.237 0.000 1.072 250 D CA -0.254 53.892 54.000 0.245 0.000 0.929 250 D CB 1.036 41.962 40.800 0.209 0.000 1.182 250 D HN 0.642 nan 8.370 nan 0.000 0.433 251 Y N 1.415 121.768 120.300 0.088 0.000 2.181 251 Y HA -0.227 4.340 4.550 0.027 0.000 0.284 251 Y C 1.038 177.004 175.900 0.110 0.000 1.179 251 Y CA 1.926 60.067 58.100 0.069 0.000 1.179 251 Y CB 0.123 38.592 38.460 0.016 0.000 0.973 251 Y HN 0.458 nan 8.280 nan 0.000 0.519 252 D N -0.679 119.843 120.400 0.202 0.000 2.325 252 D HA 0.060 4.716 4.640 0.027 0.000 0.225 252 D C 0.093 176.603 176.300 0.349 0.000 1.096 252 D CA 0.287 54.450 54.000 0.271 0.000 0.844 252 D CB -0.123 40.844 40.800 0.278 0.000 0.925 252 D HN 0.138 nan 8.370 nan 0.000 0.513 253 T N 1.367 116.060 114.554 0.231 0.000 2.901 253 T HA 0.240 4.606 4.350 0.027 0.000 0.301 253 T C 0.748 175.513 174.700 0.109 0.000 1.012 253 T CA -0.083 62.112 62.100 0.160 0.000 1.135 253 T CB 1.131 70.092 68.868 0.155 0.000 0.936 253 T HN -0.040 nan 8.240 nan 0.000 0.539 254 R N 1.614 122.121 120.500 0.011 0.000 2.668 254 R HA 0.586 4.942 4.340 0.027 0.000 0.279 254 R C -0.572 175.742 176.300 0.022 0.000 0.976 254 R CA -0.972 55.084 56.100 -0.073 0.000 0.978 254 R CB 1.186 31.354 30.300 -0.220 0.000 1.133 254 R HN 0.345 nan 8.270 nan 0.000 0.484 255 V N 1.546 121.484 119.914 0.040 0.000 2.715 255 V HA -0.028 4.108 4.120 0.027 0.000 0.299 255 V C 0.215 176.356 176.094 0.079 0.000 1.054 255 V CA 0.260 62.627 62.300 0.112 0.000 1.077 255 V CB 0.950 32.831 31.823 0.098 0.000 0.972 255 V HN 0.670 nan 8.190 nan 0.000 0.484 256 D N 3.286 123.759 120.400 0.122 0.000 2.477 256 D HA 0.206 4.862 4.640 0.027 0.000 0.239 256 D C 0.983 177.356 176.300 0.122 0.000 1.102 256 D CA -0.287 53.776 54.000 0.106 0.000 0.901 256 D CB 1.062 41.935 40.800 0.122 0.000 1.026 256 D HN 0.635 nan 8.370 nan 0.000 0.515 257 E N 1.899 122.151 120.200 0.086 0.000 2.153 257 E HA -0.194 4.172 4.350 0.027 0.000 0.194 257 E C 1.305 177.958 176.600 0.088 0.000 0.988 257 E CA 0.693 57.141 56.400 0.080 0.000 0.811 257 E CB 0.445 30.176 29.700 0.050 0.000 0.746 257 E HN 0.637 nan 8.360 nan 0.000 0.466 258 E N 1.379 121.629 120.200 0.084 0.000 2.028 258 E HA -0.216 4.150 4.350 0.027 0.000 0.191 258 E C 2.240 178.903 176.600 0.105 0.000 0.988 258 E CA 0.905 57.353 56.400 0.079 0.000 0.799 258 E CB 0.029 29.768 29.700 0.065 0.000 0.755 258 E HN 0.022 nan 8.360 nan 0.000 0.447 259 R N 0.135 120.720 120.500 0.142 0.000 2.092 259 R HA -0.137 4.219 4.340 0.027 0.000 0.231 259 R C 2.517 178.975 176.300 0.263 0.000 1.119 259 R CA 1.082 57.298 56.100 0.193 0.000 0.970 259 R CB -0.288 30.167 30.300 0.258 0.000 0.864 259 R HN 0.281 nan 8.270 nan 0.000 0.440 260 L N 0.509 121.876 121.223 0.240 0.000 2.042 260 L HA -0.041 4.315 4.340 0.027 0.000 0.210 260 L C 2.087 179.076 176.870 0.199 0.000 1.076 260 L CA 2.351 57.335 54.840 0.240 0.000 0.749 260 L CB -0.967 41.194 42.059 0.170 0.000 0.893 260 L HN 0.293 nan 8.230 nan 0.000 0.432 261 G N -0.735 108.150 108.800 0.141 0.000 2.402 261 G HA2 -0.215 3.761 3.960 0.027 0.000 0.216 261 G HA3 -0.215 3.761 3.960 0.027 0.000 0.216 261 G C 1.631 176.601 174.900 0.117 0.000 1.162 261 G CA 0.913 46.078 45.100 0.108 0.000 0.777 261 G HN 0.424 nan 8.290 nan 0.000 0.539 262 L N -0.874 120.409 121.223 0.100 0.000 2.012 262 L HA -0.068 4.288 4.340 0.027 0.000 0.210 262 L C 2.667 179.590 176.870 0.089 0.000 1.073 262 L CA 1.026 55.888 54.840 0.037 0.000 0.748 262 L CB -0.383 41.638 42.059 -0.063 0.000 0.891 262 L HN 0.129 nan 8.230 nan 0.000 0.431 263 F N 0.044 120.069 119.950 0.125 0.000 2.134 263 F HA -0.215 4.325 4.527 0.023 0.000 0.299 263 F C 2.765 178.646 175.800 0.135 0.000 1.097 263 F CA 1.599 59.698 58.000 0.165 0.000 1.264 263 F CB -0.519 38.571 39.000 0.150 0.000 1.001 263 F HN -0.012 nan 8.300 nan 0.000 0.479 264 S N -0.244 115.634 115.700 0.296 0.000 2.359 264 S HA -0.272 4.214 4.470 0.027 0.000 0.224 264 S C 1.969 176.664 174.600 0.159 0.000 1.035 264 S CA 1.676 59.980 58.200 0.175 0.000 1.018 264 S CB -0.418 62.846 63.200 0.106 0.000 0.876 264 S HN 0.200 nan 8.310 nan 0.000 0.448 265 K N 0.791 121.283 120.400 0.155 0.000 2.063 265 K HA -0.144 4.192 4.320 0.027 0.000 0.208 265 K C 1.995 178.712 176.600 0.196 0.000 1.048 265 K CA 1.325 57.697 56.287 0.143 0.000 0.928 265 K CB -0.614 31.955 32.500 0.115 0.000 0.713 265 K HN 0.398 nan 8.250 nan 0.000 0.442 266 Y N 0.598 120.940 120.300 0.070 0.000 2.163 266 Y HA -0.099 4.465 4.550 0.023 0.000 0.288 266 Y C 2.453 178.433 175.900 0.134 0.000 1.136 266 Y CA 1.708 59.846 58.100 0.064 0.000 1.147 266 Y CB -1.027 37.419 38.460 -0.024 0.000 0.987 266 Y HN 0.195 nan 8.280 nan 0.000 0.509 267 S N -0.345 115.337 115.700 -0.031 0.000 2.359 267 S HA -0.316 4.170 4.470 0.027 0.000 0.224 267 S C 2.118 176.734 174.600 0.027 0.000 1.035 267 S CA 1.835 59.992 58.200 -0.073 0.000 1.018 267 S CB -0.546 62.706 63.200 0.085 0.000 0.876 267 S HN 0.652 nan 8.310 nan 0.000 0.448 268 Q N 0.647 120.496 119.800 0.081 0.000 2.030 268 Q HA -0.104 4.252 4.340 0.027 0.000 0.204 268 Q C 2.050 178.111 176.000 0.102 0.000 0.986 268 Q CA 2.005 57.865 55.803 0.094 0.000 0.843 268 Q CB -0.856 27.940 28.738 0.096 0.000 0.904 268 Q HN 0.541 nan 8.270 nan 0.000 0.420 269 L N 0.087 121.380 121.223 0.117 0.000 2.042 269 L HA -0.203 4.153 4.340 0.027 0.000 0.210 269 L C 2.410 179.333 176.870 0.088 0.000 1.076 269 L CA 2.375 57.298 54.840 0.139 0.000 0.749 269 L CB -0.974 41.208 42.059 0.206 0.000 0.893 269 L HN 0.535 nan 8.230 nan 0.000 0.432 270 H N -0.774 118.261 119.070 -0.058 0.000 2.326 270 H HA -0.118 4.449 4.556 0.020 0.000 0.301 270 H C 2.238 177.645 175.328 0.131 0.000 1.081 270 H CA 1.833 57.873 56.048 -0.013 0.000 1.334 270 H CB 0.033 29.654 29.762 -0.235 0.000 1.385 270 H HN 0.603 nan 8.280 nan 0.000 0.504 271 S N 0.714 116.523 115.700 0.182 0.000 2.368 271 S HA -0.135 4.351 4.470 0.027 0.000 0.225 271 S C 2.242 176.884 174.600 0.070 0.000 1.030 271 S CA 0.969 59.249 58.200 0.133 0.000 0.999 271 S CB -0.341 62.933 63.200 0.123 0.000 0.844 271 S HN 0.417 nan 8.310 nan 0.000 0.459 272 R N -0.404 120.139 120.500 0.071 0.000 2.081 272 R HA -0.037 4.319 4.340 0.027 0.000 0.235 272 R C 2.342 178.657 176.300 0.024 0.000 1.131 272 R CA 1.666 57.801 56.100 0.059 0.000 0.960 272 R CB -0.598 29.757 30.300 0.093 0.000 0.856 272 R HN 0.578 nan 8.270 nan 0.000 0.436 273 Y N -0.179 120.020 120.300 -0.167 0.000 2.220 273 Y HA -0.182 4.380 4.550 0.021 0.000 0.291 273 Y C 1.231 176.849 175.900 -0.471 0.000 1.129 273 Y CA 1.354 59.243 58.100 -0.352 0.000 1.161 273 Y CB 0.060 38.136 38.460 -0.641 0.000 0.997 273 Y HN -0.016 nan 8.280 nan 0.000 0.522 274 Y N 0.872 121.065 120.300 -0.178 0.000 2.466 274 Y HA 0.157 4.732 4.550 0.041 0.000 0.272 274 Y C 0.279 176.086 175.900 -0.155 0.000 1.169 274 Y CA -0.214 57.748 58.100 -0.231 0.000 1.285 274 Y CB 0.018 38.303 38.460 -0.292 0.000 1.078 274 Y HN -0.124 nan 8.280 nan 0.000 0.523 275 K N 0.975 121.363 120.400 -0.021 0.000 3.419 275 K HA -0.173 4.163 4.320 0.027 0.000 0.272 275 K C -0.102 176.514 176.600 0.027 0.000 0.973 275 K CA 1.075 57.357 56.287 -0.008 0.000 0.749 275 K CB -2.559 29.919 32.500 -0.036 0.000 1.403 275 K HN 0.507 nan 8.250 nan 0.000 0.456 276 T N -2.542 112.043 114.554 0.052 0.000 2.942 276 T HA 0.689 5.055 4.350 0.027 0.000 0.289 276 T C -0.290 174.439 174.700 0.048 0.000 1.044 276 T CA -1.237 60.896 62.100 0.054 0.000 1.023 276 T CB 2.197 71.114 68.868 0.083 0.000 1.123 276 T HN 0.136 nan 8.240 nan 0.000 0.512 277 L N 2.513 123.754 121.223 0.030 0.000 2.366 277 L HA 0.528 4.884 4.340 0.027 0.000 0.266 277 L C -2.599 174.271 176.870 -0.001 0.000 1.010 277 L CA -2.375 52.479 54.840 0.024 0.000 0.879 277 L CB 0.529 42.598 42.059 0.017 0.000 1.228 277 L HN 0.541 nan 8.230 nan 0.000 0.439 278 P HA 0.234 nan 4.420 nan 0.000 0.262 278 P C -0.817 176.382 177.300 -0.169 0.000 1.199 278 P CA 0.255 63.288 63.100 -0.111 0.000 0.763 278 P CB 0.304 31.994 31.700 -0.016 0.000 0.790 279 R N 2.825 123.154 120.500 -0.284 0.000 2.460 279 R HA 0.523 4.879 4.340 0.027 0.000 0.303 279 R C -0.733 175.323 176.300 -0.406 0.000 0.968 279 R CA -0.563 55.416 56.100 -0.201 0.000 0.889 279 R CB 1.125 31.366 30.300 -0.097 0.000 1.123 279 R HN 0.445 nan 8.270 nan 0.000 0.455 280 Y N 0.728 121.032 120.300 0.006 0.000 2.376 280 Y HA 0.235 4.803 4.550 0.030 0.000 0.340 280 Y C 0.286 176.186 175.900 0.001 0.000 0.965 280 Y CA -1.098 57.005 58.100 0.004 0.000 1.078 280 Y CB 1.510 39.958 38.460 -0.021 0.000 1.193 280 Y HN 0.421 nan 8.280 nan 0.000 0.452 281 N N 3.668 122.451 118.700 0.138 0.000 2.412 281 N HA -0.012 4.744 4.740 0.027 0.000 0.254 281 N C -0.393 175.161 175.510 0.075 0.000 1.232 281 N CA 0.155 53.254 53.050 0.082 0.000 0.880 281 N CB 0.729 39.259 38.487 0.071 0.000 1.076 281 N HN 0.581 nan 8.380 nan 0.000 0.458 282 K N 1.651 122.076 120.400 0.042 0.000 2.489 282 K HA -0.092 4.244 4.320 0.027 0.000 0.278 282 K C -0.054 176.553 176.600 0.011 0.000 1.000 282 K CA 0.304 56.602 56.287 0.019 0.000 1.012 282 K CB 0.358 32.863 32.500 0.009 0.000 0.903 282 K HN 0.524 nan 8.250 nan 0.000 0.485 283 D N 0.591 120.972 120.400 -0.031 0.000 2.981 283 D HA -0.138 4.518 4.640 0.027 0.000 0.223 283 D C -0.379 175.918 176.300 -0.004 0.000 1.151 283 D CA 1.171 55.139 54.000 -0.054 0.000 0.827 283 D CB -1.389 39.414 40.800 0.006 0.000 1.101 283 D HN 0.675 nan 8.370 nan 0.000 0.426 284 S N -1.319 114.380 115.700 -0.003 0.000 2.549 284 S HA 0.319 4.805 4.470 0.027 0.000 0.283 284 S C 1.610 176.154 174.600 -0.093 0.000 1.320 284 S CA -0.617 57.590 58.200 0.011 0.000 1.058 284 S CB 2.322 65.559 63.200 0.062 0.000 0.882 284 S HN 0.003 nan 8.310 nan 0.000 0.498 285 V N 3.161 123.019 119.914 -0.093 0.000 2.427 285 V HA -0.125 4.011 4.120 0.027 0.000 0.248 285 V C 2.305 178.115 176.094 -0.474 0.000 1.051 285 V CA 1.724 63.892 62.300 -0.220 0.000 1.048 285 V CB -0.974 30.758 31.823 -0.151 0.000 0.666 285 V HN 0.871 nan 8.190 nan 0.000 0.456 286 L N -0.026 120.903 121.223 -0.490 0.000 2.012 286 L HA -0.128 4.228 4.340 0.027 0.000 0.210 286 L C 2.382 178.962 176.870 -0.483 0.000 1.073 286 L CA 1.898 56.380 54.840 -0.596 0.000 0.748 286 L CB -0.580 41.230 42.059 -0.415 0.000 0.891 286 L HN 0.129 nan 8.230 nan 0.000 0.431 287 V N -0.284 119.383 119.914 -0.412 0.000 2.295 287 V HA -0.365 3.771 4.120 0.027 0.000 0.246 287 V C 2.617 178.546 176.094 -0.276 0.000 1.049 287 V CA 2.200 64.284 62.300 -0.361 0.000 1.024 287 V CB -0.622 31.022 31.823 -0.300 0.000 0.648 287 V HN 0.635 nan 8.190 nan 0.000 0.447 288 M N -0.273 119.169 119.600 -0.263 0.000 2.149 288 M HA -0.167 4.329 4.480 0.027 0.000 0.261 288 M C 1.997 178.170 176.300 -0.212 0.000 1.064 288 M CA 2.073 57.240 55.300 -0.222 0.000 1.102 288 M CB -0.128 32.341 32.600 -0.219 0.000 1.369 288 M HN 0.249 nan 8.290 nan 0.000 0.408 289 V N -0.528 119.204 119.914 -0.304 0.000 2.591 289 V HA -0.164 3.972 4.120 0.027 0.000 0.249 289 V C 2.438 178.414 176.094 -0.198 0.000 1.053 289 V CA 1.750 63.883 62.300 -0.278 0.000 1.068 289 V CB -0.341 31.185 31.823 -0.495 0.000 0.689 289 V HN 0.588 nan 8.190 nan 0.000 0.462 290 S N -0.409 115.157 115.700 -0.223 0.000 2.383 290 S HA -0.179 4.307 4.470 0.027 0.000 0.227 290 S C 2.192 176.727 174.600 -0.108 0.000 1.026 290 S CA 1.483 59.592 58.200 -0.153 0.000 0.981 290 S CB -0.147 62.943 63.200 -0.183 0.000 0.818 290 S HN 0.530 nan 8.310 nan 0.000 0.472 291 R N 0.556 120.985 120.500 -0.118 0.000 2.070 291 R HA 0.009 4.365 4.340 0.027 0.000 0.233 291 R C 2.680 178.945 176.300 -0.058 0.000 1.137 291 R CA 1.330 57.381 56.100 -0.082 0.000 0.945 291 R CB -0.670 29.578 30.300 -0.086 0.000 0.845 291 R HN 0.455 nan 8.270 nan 0.000 0.430 292 A N 0.513 123.296 122.820 -0.062 0.000 1.917 292 A HA -0.177 4.159 4.320 0.027 0.000 0.219 292 A C 2.330 179.898 177.584 -0.027 0.000 1.182 292 A CA 1.811 53.825 52.037 -0.037 0.000 0.633 292 A CB -0.709 18.270 19.000 -0.036 0.000 0.819 292 A HN 0.167 nan 8.150 nan 0.000 0.448 293 V N -0.549 119.344 119.914 -0.034 0.000 2.358 293 V HA -0.281 3.855 4.120 0.027 0.000 0.246 293 V C 2.684 178.771 176.094 -0.012 0.000 1.047 293 V CA 2.304 64.594 62.300 -0.016 0.000 1.035 293 V CB -0.700 31.116 31.823 -0.012 0.000 0.658 293 V HN 0.752 nan 8.190 nan 0.000 0.452 294 Q N -0.169 119.618 119.800 -0.022 0.000 2.119 294 Q HA -0.189 4.167 4.340 0.027 0.000 0.201 294 Q C 2.246 178.239 176.000 -0.011 0.000 0.972 294 Q CA 1.471 57.264 55.803 -0.015 0.000 0.847 294 Q CB -0.039 28.685 28.738 -0.024 0.000 0.903 294 Q HN 0.553 nan 8.270 nan 0.000 0.433 295 K N -0.723 119.669 120.400 -0.014 0.000 2.209 295 K HA 0.013 4.349 4.320 0.027 0.000 0.204 295 K C 0.278 176.876 176.600 -0.002 0.000 1.048 295 K CA 0.643 56.925 56.287 -0.008 0.000 0.940 295 K CB 0.053 32.547 32.500 -0.009 0.000 0.729 295 K HN 0.358 nan 8.250 nan 0.000 0.451 296 G N 0.893 109.692 108.800 -0.002 0.000 2.911 296 G HA2 -0.157 3.819 3.960 0.027 0.000 0.686 296 G HA3 -0.157 3.819 3.960 0.027 0.000 0.686 296 G C -1.031 173.872 174.900 0.005 0.000 1.136 296 G CA -1.003 44.099 45.100 0.003 0.000 0.764 296 G HN 0.049 nan 8.290 nan 0.000 0.626 297 L N 1.985 123.212 121.223 0.008 0.000 2.307 297 L HA 0.443 4.799 4.340 0.027 0.000 0.282 297 L C 1.718 178.597 176.870 0.016 0.000 1.051 297 L CA -0.862 53.985 54.840 0.011 0.000 0.804 297 L CB 1.590 43.656 42.059 0.012 0.000 1.197 297 L HN 0.779 nan 8.230 nan 0.000 0.431 298 K N 0.647 121.060 120.400 0.021 0.000 2.137 298 K HA 0.022 4.358 4.320 0.027 0.000 0.202 298 K C 0.624 177.248 176.600 0.041 0.000 1.052 298 K CA 0.531 56.835 56.287 0.027 0.000 0.961 298 K CB 0.374 32.890 32.500 0.027 0.000 0.741 298 K HN 0.510 nan 8.250 nan 0.000 0.452 299 S N -0.447 115.283 115.700 0.051 0.000 2.568 299 S HA 0.306 4.792 4.470 0.027 0.000 0.293 299 S C -2.238 172.389 174.600 0.045 0.000 1.089 299 S CA -1.796 56.455 58.200 0.086 0.000 0.945 299 S CB 1.597 64.881 63.200 0.140 0.000 1.077 299 S HN -0.118 nan 8.310 nan 0.000 0.485 300 P HA 0.086 nan 4.420 nan 0.000 0.227 300 P C -0.395 176.784 177.300 -0.201 0.000 1.161 300 P CA 0.492 63.492 63.100 -0.166 0.000 0.788 300 P CB -0.084 31.410 31.700 -0.343 0.000 0.822 301 Y N -0.118 120.177 120.300 -0.008 0.000 2.319 301 Y HA 0.114 4.680 4.550 0.027 0.000 0.328 301 Y C 2.188 178.076 175.900 -0.019 0.000 1.133 301 Y CA -0.360 57.722 58.100 -0.029 0.000 1.265 301 Y CB 0.462 38.866 38.460 -0.094 0.000 1.218 301 Y HN -0.272 nan 8.280 nan 0.000 0.508 302 L N 2.557 123.866 121.223 0.143 0.000 2.043 302 L HA -0.279 4.077 4.340 0.027 0.000 0.212 302 L C 2.518 179.426 176.870 0.063 0.000 1.075 302 L CA 1.748 56.658 54.840 0.116 0.000 0.752 302 L CB -0.344 41.812 42.059 0.162 0.000 0.891 302 L HN 0.752 nan 8.230 nan 0.000 0.432 303 R N -0.403 120.102 120.500 0.009 0.000 2.139 303 R HA -0.196 4.160 4.340 0.027 0.000 0.243 303 R C 1.020 177.289 176.300 -0.052 0.000 1.145 303 R CA 1.903 57.948 56.100 -0.092 0.000 0.976 303 R CB -0.639 29.442 30.300 -0.365 0.000 0.866 303 R HN 0.289 nan 8.270 nan 0.000 0.449 304 D N 0.700 121.096 120.400 -0.006 0.000 2.328 304 D HA 0.166 4.822 4.640 0.027 0.000 0.226 304 D C 0.388 176.699 176.300 0.019 0.000 1.066 304 D CA 0.193 54.198 54.000 0.008 0.000 0.861 304 D CB 0.051 40.877 40.800 0.042 0.000 0.912 304 D HN 0.288 nan 8.370 nan 0.000 0.521 305 I N 1.590 122.172 120.570 0.021 0.000 2.588 305 I HA -0.013 4.173 4.170 0.027 0.000 0.283 305 I C -1.106 175.020 176.117 0.014 0.000 1.119 305 I CA -1.520 59.792 61.300 0.019 0.000 1.419 305 I CB 1.168 39.181 38.000 0.021 0.000 1.394 305 I HN -0.274 nan 8.210 nan 0.000 0.562 306 P HA -0.216 nan 4.420 nan 0.000 0.215 306 P C 1.548 178.862 177.300 0.023 0.000 1.157 306 P CA 1.457 64.568 63.100 0.019 0.000 0.868 306 P CB -0.057 31.659 31.700 0.028 0.000 0.788 307 H N -0.430 118.612 119.070 -0.047 0.000 2.389 307 H HA -0.063 4.510 4.556 0.027 0.000 0.299 307 H C 1.657 176.922 175.328 -0.105 0.000 1.081 307 H CA 1.216 57.224 56.048 -0.067 0.000 1.345 307 H CB -0.191 29.533 29.762 -0.064 0.000 1.393 307 H HN -0.123 nan 8.280 nan 0.000 0.520 308 V N 1.109 120.977 119.914 -0.078 0.000 2.270 308 V HA -0.248 3.888 4.120 0.027 0.000 0.245 308 V C 2.705 178.710 176.094 -0.148 0.000 1.043 308 V CA 2.126 64.346 62.300 -0.134 0.000 1.014 308 V CB -0.657 31.152 31.823 -0.023 0.000 0.645 308 V HN 0.350 nan 8.190 nan 0.000 0.447 309 Q N 0.230 119.980 119.800 -0.084 0.000 2.135 309 Q HA -0.274 4.082 4.340 0.027 0.000 0.204 309 Q C 2.159 178.108 176.000 -0.084 0.000 0.981 309 Q CA 2.079 57.846 55.803 -0.061 0.000 0.856 309 Q CB -0.365 28.352 28.738 -0.034 0.000 0.902 309 Q HN 0.707 nan 8.270 nan 0.000 0.425 310 Q N -0.922 118.804 119.800 -0.123 0.000 2.124 310 Q HA -0.092 4.264 4.340 0.027 0.000 0.202 310 Q C 1.230 177.123 176.000 -0.179 0.000 0.977 310 Q CA 1.748 57.473 55.803 -0.131 0.000 0.850 310 Q CB 0.081 28.739 28.738 -0.134 0.000 0.901 310 Q HN 0.594 nan 8.270 nan 0.000 0.429 311 T N -2.109 112.253 114.554 -0.319 0.000 3.176 311 T HA 0.177 4.543 4.350 0.027 0.000 0.263 311 T C 1.233 175.785 174.700 -0.247 0.000 1.021 311 T CA -0.311 61.553 62.100 -0.395 0.000 0.905 311 T CB 0.197 68.470 68.868 -0.991 0.000 1.057 311 T HN 0.012 nan 8.240 nan 0.000 0.558 312 L N 1.803 122.948 121.223 -0.130 0.000 2.046 312 L HA 0.197 4.553 4.340 0.027 0.000 0.208 312 L C 2.710 179.583 176.870 0.005 0.000 1.077 312 L CA 1.937 56.753 54.840 -0.039 0.000 0.747 312 L CB -1.027 41.041 42.059 0.014 0.000 0.896 312 L HN 0.400 nan 8.230 nan 0.000 0.432 313 A N -0.624 122.200 122.820 0.005 0.000 1.908 313 A HA -0.150 4.186 4.320 0.027 0.000 0.218 313 A C 2.416 180.024 177.584 0.040 0.000 1.181 313 A CA 1.812 53.862 52.037 0.022 0.000 0.627 313 A CB -1.140 17.871 19.000 0.018 0.000 0.818 313 A HN 0.536 nan 8.150 nan 0.000 0.445 314 A N -0.505 122.357 122.820 0.071 0.000 2.067 314 A HA -0.099 4.237 4.320 0.027 0.000 0.219 314 A C 2.151 179.803 177.584 0.113 0.000 1.158 314 A CA 1.300 53.412 52.037 0.125 0.000 0.661 314 A CB -0.364 18.808 19.000 0.287 0.000 0.801 314 A HN 0.565 nan 8.150 nan 0.000 0.452 315 R N -1.425 119.124 120.500 0.081 0.000 2.275 315 R HA 0.249 4.605 4.340 0.027 0.000 0.199 315 R C 0.273 176.611 176.300 0.063 0.000 0.989 315 R CA 0.307 56.454 56.100 0.079 0.000 1.016 315 R CB -0.015 30.316 30.300 0.052 0.000 0.918 315 R HN 0.486 nan 8.270 nan 0.000 0.473 316 M N -0.630 118.999 119.600 0.048 0.000 2.821 316 M HA 0.438 4.934 4.480 0.027 0.000 0.304 316 M C -0.158 176.147 176.300 0.008 0.000 1.233 316 M CA -1.094 54.227 55.300 0.035 0.000 0.851 316 M CB 1.445 34.069 32.600 0.039 0.000 1.723 316 M HN -0.094 nan 8.290 nan 0.000 0.493 317 A N 0.912 123.727 122.820 -0.008 0.000 2.507 317 A HA 0.530 4.866 4.320 0.027 0.000 0.235 317 A C 0.354 177.924 177.584 -0.024 0.000 1.070 317 A CA 0.070 52.094 52.037 -0.023 0.000 0.768 317 A CB -0.156 18.823 19.000 -0.035 0.000 1.011 317 A HN 0.896 nan 8.150 nan 0.000 0.502 318 A N 0.000 122.806 122.820 -0.024 0.000 2.254 318 A HA 0.000 4.336 4.320 0.027 0.000 0.244 318 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 318 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486