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 2qr1_1_E DATA FIRST_RESID 3 DATA SEQUENCE DVQETQKGAL KEIQAFIRSR TSYDVLPTSF RLIVFDVTLF VKTSLSLLTL DATA SEQUENCE NNIVSAPLWD SEANKFAGLL TMADFVNVIK YYYQSSSFPE AIAEIDKFRL DATA SEQUENCE LGLREVERKI GAIPPETIYV HPMHSLMDAC LAMSKSRARR IPLIDVDGET DATA SEQUENCE GSEMIVSVLT QYRILKFISM NCKETAMLRV PLNQMTIGTW SNLATASMET DATA SEQUENCE KVYDVIKMLA EKNISAVPIV NSEGTLLNVY ESVDVMHLIQ DGDYSNLDLS DATA SEQUENCE VGEALLKRPA NFDGVHTCRA TDRLDGIFDA IKHSRVHRLF VVDENLKLEG DATA SEQUENCE ILSLADILNY IIYDKTTXXX XXXXXDNFES AV 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.303 176.300 0.005 0.000 2.045 3 D CA 0.000 54.004 54.000 0.006 0.000 0.868 3 D CB 0.000 40.802 40.800 0.004 0.000 0.688 4 V N -0.097 119.821 119.914 0.007 0.000 3.307 4 V HA 0.259 4.376 4.120 -0.004 0.000 0.244 4 V C 1.660 177.764 176.094 0.016 0.000 1.196 4 V CA 1.347 63.653 62.300 0.009 0.000 1.132 4 V CB 0.688 32.515 31.823 0.008 0.000 0.875 4 V HN 0.024 nan 8.190 nan 0.000 0.468 5 Q N 1.001 120.812 119.800 0.018 0.000 2.245 5 Q HA 0.027 4.365 4.340 -0.004 0.000 0.201 5 Q C 2.066 178.083 176.000 0.029 0.000 0.955 5 Q CA 2.195 58.015 55.803 0.028 0.000 0.870 5 Q CB -0.180 28.573 28.738 0.026 0.000 0.945 5 Q HN 0.823 nan 8.270 nan 0.000 0.461 6 E N -0.735 119.477 120.200 0.019 0.000 2.046 6 E HA -0.118 4.230 4.350 -0.004 0.000 0.190 6 E C 1.934 178.542 176.600 0.015 0.000 0.982 6 E CA 1.575 57.985 56.400 0.016 0.000 0.800 6 E CB -1.281 28.425 29.700 0.010 0.000 0.756 6 E HN 0.559 nan 8.360 nan 0.000 0.449 7 T N 0.187 114.747 114.554 0.010 0.000 2.833 7 T HA -0.169 4.179 4.350 -0.004 0.000 0.269 7 T C 2.170 176.875 174.700 0.009 0.000 1.054 7 T CA 1.357 63.459 62.100 0.004 0.000 1.135 7 T CB -0.189 68.678 68.868 -0.002 0.000 0.869 7 T HN 0.533 nan 8.240 nan 0.000 0.466 8 Q N 1.240 121.053 119.800 0.023 0.000 2.050 8 Q HA -0.106 4.232 4.340 -0.004 0.000 0.202 8 Q C 2.216 178.246 176.000 0.050 0.000 0.980 8 Q CA 1.438 57.264 55.803 0.039 0.000 0.840 8 Q CB -0.080 28.696 28.738 0.063 0.000 0.898 8 Q HN 0.440 nan 8.270 nan 0.000 0.424 9 K N -0.607 119.823 120.400 0.050 0.000 2.044 9 K HA -0.155 4.163 4.320 -0.004 0.000 0.210 9 K C 2.034 178.647 176.600 0.022 0.000 1.049 9 K CA 1.298 57.610 56.287 0.042 0.000 0.927 9 K CB -0.507 32.013 32.500 0.033 0.000 0.713 9 K HN 0.415 nan 8.250 nan 0.000 0.443 10 G N 0.351 109.159 108.800 0.012 0.000 2.509 10 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.218 10 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.218 10 G C 1.422 176.318 174.900 -0.006 0.000 1.124 10 G CA 0.825 45.927 45.100 0.002 0.000 0.776 10 G HN 0.359 nan 8.290 nan 0.000 0.547 11 A N 0.164 122.978 122.820 -0.009 0.000 1.984 11 A HA 0.359 4.677 4.320 -0.004 0.000 0.214 11 A C 2.284 179.852 177.584 -0.027 0.000 1.173 11 A CA 0.328 52.346 52.037 -0.032 0.000 0.673 11 A CB -0.164 18.808 19.000 -0.047 0.000 0.830 11 A HN 0.290 nan 8.150 nan 0.000 0.453 12 L N 0.002 121.228 121.223 0.005 0.000 2.042 12 L HA -0.219 4.119 4.340 -0.004 0.000 0.210 12 L C 2.494 179.370 176.870 0.009 0.000 1.076 12 L CA 1.579 56.431 54.840 0.021 0.000 0.749 12 L CB -0.366 41.724 42.059 0.052 0.000 0.893 12 L HN 0.311 nan 8.230 nan 0.000 0.432 13 K N -0.385 120.019 120.400 0.006 0.000 2.097 13 K HA -0.147 4.171 4.320 -0.004 0.000 0.206 13 K C 1.992 178.601 176.600 0.014 0.000 1.049 13 K CA 0.962 57.253 56.287 0.007 0.000 0.933 13 K CB -0.183 32.319 32.500 0.004 0.000 0.717 13 K HN 0.309 nan 8.250 nan 0.000 0.442 14 E N 1.193 121.397 120.200 0.007 0.000 2.038 14 E HA -0.178 4.170 4.350 -0.004 0.000 0.195 14 E C 2.184 178.817 176.600 0.054 0.000 1.000 14 E CA 1.138 57.549 56.400 0.017 0.000 0.803 14 E CB -0.424 29.265 29.700 -0.019 0.000 0.750 14 E HN 0.336 nan 8.360 nan 0.000 0.448 15 I N 1.094 121.676 120.570 0.019 0.000 2.179 15 I HA -0.307 3.861 4.170 -0.004 0.000 0.242 15 I C 2.734 178.921 176.117 0.117 0.000 1.088 15 I CA 1.166 62.495 61.300 0.049 0.000 1.357 15 I CB -0.246 37.730 38.000 -0.040 0.000 1.051 15 I HN 0.100 nan 8.210 nan 0.000 0.409 16 Q N 0.396 120.232 119.800 0.060 0.000 2.045 16 Q HA -0.274 4.064 4.340 -0.004 0.000 0.206 16 Q C 2.422 178.449 176.000 0.045 0.000 0.991 16 Q CA 2.263 58.089 55.803 0.038 0.000 0.851 16 Q CB -0.343 28.398 28.738 0.005 0.000 0.911 16 Q HN 0.615 nan 8.270 nan 0.000 0.418 17 A N 0.110 122.963 122.820 0.054 0.000 1.933 17 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 17 A C 1.856 179.478 177.584 0.064 0.000 1.175 17 A CA 1.309 53.373 52.037 0.044 0.000 0.628 17 A CB -0.845 18.181 19.000 0.044 0.000 0.814 17 A HN 0.524 nan 8.150 nan 0.000 0.444 18 F N 1.454 121.399 119.950 -0.008 0.000 2.102 18 F HA -0.179 4.346 4.527 -0.004 0.000 0.298 18 F C 2.033 177.856 175.800 0.039 0.000 1.105 18 F CA 1.978 59.984 58.000 0.010 0.000 1.239 18 F CB -0.248 38.750 39.000 -0.003 0.000 0.991 18 F HN 0.332 nan 8.300 nan 0.000 0.474 19 I N -0.845 119.752 120.570 0.045 0.000 2.394 19 I HA -0.140 4.028 4.170 -0.004 0.000 0.251 19 I C 2.401 178.432 176.117 -0.143 0.000 1.136 19 I CA 1.312 62.574 61.300 -0.063 0.000 1.425 19 I CB -0.626 37.427 38.000 0.088 0.000 1.079 19 I HN 0.039 nan 8.210 nan 0.000 0.425 20 R N 1.649 122.092 120.500 -0.095 0.000 2.115 20 R HA -0.080 4.258 4.340 -0.004 0.000 0.230 20 R C 2.350 178.575 176.300 -0.124 0.000 1.111 20 R CA 1.630 57.674 56.100 -0.092 0.000 0.976 20 R CB -0.187 30.078 30.300 -0.058 0.000 0.870 20 R HN 0.698 nan 8.270 nan 0.000 0.445 21 S N -0.392 115.208 115.700 -0.167 0.000 2.603 21 S HA 0.172 4.640 4.470 -0.004 0.000 0.220 21 S C 0.386 174.859 174.600 -0.211 0.000 0.967 21 S CA -0.132 57.969 58.200 -0.165 0.000 0.920 21 S CB 0.200 63.317 63.200 -0.138 0.000 0.773 21 S HN -0.016 nan 8.310 nan 0.000 0.529 22 R N 2.508 122.843 120.500 -0.276 0.000 2.664 22 R HA 0.493 4.830 4.340 -0.004 0.000 0.286 22 R C 0.152 176.354 176.300 -0.163 0.000 0.967 22 R CA -0.264 55.685 56.100 -0.251 0.000 0.933 22 R CB 1.226 31.292 30.300 -0.390 0.000 1.146 22 R HN 0.458 nan 8.270 nan 0.000 0.468 23 T N -2.056 112.441 114.554 -0.096 0.000 2.874 23 T HA 0.160 4.508 4.350 -0.004 0.000 0.281 23 T C 1.309 175.957 174.700 -0.087 0.000 0.994 23 T CA -0.538 61.541 62.100 -0.034 0.000 1.015 23 T CB 1.201 70.117 68.868 0.081 0.000 1.028 23 T HN 0.318 nan 8.240 nan 0.000 0.523 24 S N -0.226 115.447 115.700 -0.045 0.000 2.368 24 S HA -0.101 4.367 4.470 -0.004 0.000 0.225 24 S C 1.466 176.012 174.600 -0.091 0.000 1.030 24 S CA 1.234 59.376 58.200 -0.098 0.000 0.999 24 S CB -1.032 62.135 63.200 -0.055 0.000 0.844 24 S HN 0.765 nan 8.310 nan 0.000 0.459 25 Y N 2.576 122.813 120.300 -0.105 0.000 2.096 25 Y HA -0.316 4.232 4.550 -0.004 0.000 0.276 25 Y C 1.762 177.594 175.900 -0.114 0.000 1.209 25 Y CA 2.108 60.163 58.100 -0.075 0.000 1.137 25 Y CB -0.347 38.101 38.460 -0.020 0.000 0.956 25 Y HN 0.229 nan 8.280 nan 0.000 0.506 26 D N -0.569 119.691 120.400 -0.233 0.000 2.351 26 D HA -0.127 4.511 4.640 -0.004 0.000 0.216 26 D C 1.982 178.013 176.300 -0.450 0.000 0.968 26 D CA 1.157 54.967 54.000 -0.318 0.000 0.899 26 D CB 0.033 40.733 40.800 -0.166 0.000 0.907 26 D HN 0.355 nan 8.370 nan 0.000 0.514 27 V N 0.546 120.114 119.914 -0.577 0.000 3.235 27 V HA 0.002 4.120 4.120 -0.004 0.000 0.259 27 V C 1.288 177.197 176.094 -0.309 0.000 1.133 27 V CA 0.246 62.169 62.300 -0.629 0.000 1.128 27 V CB 0.016 31.466 31.823 -0.621 0.000 0.757 27 V HN 0.099 nan 8.190 nan 0.000 0.469 28 L N 1.338 122.361 121.223 -0.334 0.000 2.417 28 L HA 0.291 4.629 4.340 -0.004 0.000 0.268 28 L C -1.996 174.749 176.870 -0.208 0.000 1.158 28 L CA -1.595 53.035 54.840 -0.350 0.000 0.819 28 L CB -0.216 41.645 42.059 -0.329 0.000 1.112 28 L HN 0.081 nan 8.230 nan 0.000 0.458 29 P HA 0.018 nan 4.420 nan 0.000 0.270 29 P C 0.761 178.137 177.300 0.126 0.000 1.223 29 P CA -0.320 62.787 63.100 0.012 0.000 0.785 29 P CB 0.533 32.271 31.700 0.062 0.000 0.923 30 T N -2.754 111.858 114.554 0.097 0.000 3.035 30 T HA 0.003 4.351 4.350 -0.004 0.000 0.268 30 T C 0.630 175.412 174.700 0.137 0.000 1.109 30 T CA 0.868 63.025 62.100 0.094 0.000 1.119 30 T CB -0.250 68.650 68.868 0.054 0.000 0.900 30 T HN 0.382 nan 8.240 nan 0.000 0.503 31 S N 0.135 115.945 115.700 0.183 0.000 2.649 31 S HA 0.618 5.085 4.470 -0.004 0.000 0.274 31 S C -1.199 173.526 174.600 0.207 0.000 1.176 31 S CA -1.157 57.108 58.200 0.109 0.000 0.988 31 S CB 0.469 63.693 63.200 0.039 0.000 1.071 31 S HN 0.551 nan 8.310 nan 0.000 0.478 32 F N 2.088 122.036 119.950 -0.003 0.000 2.789 32 F HA 0.780 5.305 4.527 -0.004 0.000 0.319 32 F C -0.790 175.007 175.800 -0.005 0.000 1.168 32 F CA -1.385 56.614 58.000 -0.003 0.000 0.934 32 F CB 0.865 39.861 39.000 -0.007 0.000 1.375 32 F HN 0.679 nan 8.300 nan 0.000 0.480 33 R N 1.319 121.932 120.500 0.188 0.000 2.668 33 R HA 0.865 5.203 4.340 -0.004 0.000 0.279 33 R C -2.087 174.333 176.300 0.199 0.000 0.976 33 R CA -0.929 55.211 56.100 0.067 0.000 0.978 33 R CB 2.070 32.408 30.300 0.064 0.000 1.133 33 R HN 0.952 nan 8.270 nan 0.000 0.484 34 L N 3.222 124.493 121.223 0.081 0.000 2.446 34 L HA 0.461 4.799 4.340 -0.004 0.000 0.268 34 L C -1.392 175.491 176.870 0.021 0.000 0.975 34 L CA -0.518 54.381 54.840 0.099 0.000 0.848 34 L CB 1.611 43.748 42.059 0.131 0.000 1.225 34 L HN 0.725 nan 8.230 nan 0.000 0.410 35 I N 5.615 126.189 120.570 0.007 0.000 2.396 35 I HA 0.366 4.534 4.170 -0.004 0.000 0.289 35 I C -0.399 175.647 176.117 -0.119 0.000 1.056 35 I CA -0.390 60.896 61.300 -0.024 0.000 1.365 35 I CB 1.248 39.240 38.000 -0.014 0.000 1.407 35 I HN 0.335 nan 8.210 nan 0.000 0.509 36 V N 7.336 127.221 119.914 -0.048 0.000 2.769 36 V HA 0.478 4.596 4.120 -0.004 0.000 0.312 36 V C -0.410 175.800 176.094 0.194 0.000 1.061 36 V CA -0.649 61.636 62.300 -0.026 0.000 0.931 36 V CB 2.132 33.948 31.823 -0.012 0.000 1.010 36 V HN 0.412 nan 8.190 nan 0.000 0.433 37 F N 1.487 121.509 119.950 0.121 0.000 2.482 37 F HA 0.363 4.888 4.527 -0.003 0.000 0.331 37 F C 0.337 176.224 175.800 0.145 0.000 1.115 37 F CA -0.978 57.091 58.000 0.114 0.000 0.955 37 F CB 1.768 40.827 39.000 0.098 0.000 1.136 37 F HN 0.494 nan 8.300 nan 0.000 0.452 38 D N 2.413 123.006 120.400 0.321 0.000 2.533 38 D HA -0.045 4.593 4.640 -0.004 0.000 0.236 38 D C 1.262 177.651 176.300 0.148 0.000 1.137 38 D CA 0.024 54.157 54.000 0.221 0.000 0.867 38 D CB 1.573 42.460 40.800 0.144 0.000 1.170 38 D HN 0.401 nan 8.370 nan 0.000 0.474 39 V N 1.906 121.869 119.914 0.082 0.000 2.688 39 V HA -0.206 3.912 4.120 -0.004 0.000 0.256 39 V C 1.813 177.888 176.094 -0.031 0.000 1.084 39 V CA 2.111 64.417 62.300 0.009 0.000 1.103 39 V CB -1.688 30.095 31.823 -0.066 0.000 0.688 39 V HN 0.728 nan 8.190 nan 0.000 0.480 40 T N -2.171 112.359 114.554 -0.040 0.000 3.129 40 T HA 0.330 4.678 4.350 -0.004 0.000 0.251 40 T C 0.587 175.188 174.700 -0.165 0.000 1.117 40 T CA -0.244 61.790 62.100 -0.109 0.000 1.034 40 T CB -0.623 68.186 68.868 -0.099 0.000 0.968 40 T HN 0.430 nan 8.240 nan 0.000 0.526 41 L N 1.748 122.921 121.223 -0.082 0.000 2.485 41 L HA 0.266 4.604 4.340 -0.004 0.000 0.275 41 L C 0.418 177.225 176.870 -0.105 0.000 1.207 41 L CA -0.562 54.235 54.840 -0.071 0.000 0.855 41 L CB 0.048 42.073 42.059 -0.057 0.000 1.114 41 L HN 0.177 nan 8.230 nan 0.000 0.485 42 F N 1.316 121.277 119.950 0.019 0.000 2.539 42 F HA -0.026 4.498 4.527 -0.006 0.000 0.340 42 F C 1.441 177.285 175.800 0.073 0.000 1.185 42 F CA -0.081 57.950 58.000 0.051 0.000 1.333 42 F CB 0.416 39.437 39.000 0.035 0.000 1.152 42 F HN 0.180 nan 8.300 nan 0.000 0.602 43 V N 1.917 122.030 119.914 0.332 0.000 2.295 43 V HA -0.277 3.841 4.120 -0.004 0.000 0.246 43 V C 2.394 178.657 176.094 0.281 0.000 1.049 43 V CA 1.893 64.385 62.300 0.321 0.000 1.024 43 V CB -0.516 31.531 31.823 0.374 0.000 0.648 43 V HN 0.736 nan 8.190 nan 0.000 0.447 44 K N -0.383 120.169 120.400 0.252 0.000 2.074 44 K HA -0.216 4.102 4.320 -0.004 0.000 0.209 44 K C 2.215 178.870 176.600 0.091 0.000 1.048 44 K CA 2.078 58.457 56.287 0.154 0.000 0.926 44 K CB -0.349 32.210 32.500 0.097 0.000 0.713 44 K HN 0.511 nan 8.250 nan 0.000 0.444 45 T N 0.390 115.004 114.554 0.101 0.000 2.746 45 T HA -0.139 4.209 4.350 -0.004 0.000 0.267 45 T C 1.929 176.594 174.700 -0.059 0.000 1.039 45 T CA 1.859 63.974 62.100 0.026 0.000 1.142 45 T CB -0.236 68.671 68.868 0.065 0.000 0.866 45 T HN 0.456 nan 8.240 nan 0.000 0.444 46 S N 1.280 116.950 115.700 -0.050 0.000 2.428 46 S HA 0.080 4.548 4.470 -0.004 0.000 0.230 46 S C 2.069 176.673 174.600 0.007 0.000 1.014 46 S CA 0.499 58.595 58.200 -0.173 0.000 0.957 46 S CB -0.662 62.517 63.200 -0.035 0.000 0.784 46 S HN 0.423 nan 8.310 nan 0.000 0.499 47 L N 1.357 122.606 121.223 0.043 0.000 2.072 47 L HA -0.026 4.312 4.340 -0.004 0.000 0.205 47 L C 2.934 179.795 176.870 -0.016 0.000 1.079 47 L CA 1.261 56.092 54.840 -0.015 0.000 0.752 47 L CB -0.801 41.214 42.059 -0.073 0.000 0.906 47 L HN 0.313 nan 8.230 nan 0.000 0.436 48 S N 0.316 116.008 115.700 -0.013 0.000 2.359 48 S HA -0.149 4.318 4.470 -0.004 0.000 0.224 48 S C 1.976 176.580 174.600 0.007 0.000 1.035 48 S CA 1.298 59.492 58.200 -0.009 0.000 1.018 48 S CB -0.378 62.815 63.200 -0.012 0.000 0.876 48 S HN 0.288 nan 8.310 nan 0.000 0.448 49 L N 0.951 122.165 121.223 -0.014 0.000 2.191 49 L HA -0.063 4.275 4.340 -0.004 0.000 0.212 49 L C 2.202 179.177 176.870 0.175 0.000 1.103 49 L CA 0.757 55.619 54.840 0.036 0.000 0.769 49 L CB -0.525 41.460 42.059 -0.123 0.000 0.908 49 L HN 0.290 nan 8.230 nan 0.000 0.438 50 L N -0.618 120.716 121.223 0.186 0.000 2.027 50 L HA -0.178 4.160 4.340 -0.004 0.000 0.206 50 L C 2.864 179.783 176.870 0.082 0.000 1.074 50 L CA 1.988 56.939 54.840 0.184 0.000 0.745 50 L CB -0.910 41.227 42.059 0.131 0.000 0.898 50 L HN 0.451 nan 8.230 nan 0.000 0.433 51 T N -1.759 112.815 114.554 0.032 0.000 2.668 51 T HA -0.193 4.155 4.350 -0.004 0.000 0.262 51 T C 1.888 176.618 174.700 0.050 0.000 1.045 51 T CA 0.790 62.901 62.100 0.019 0.000 1.152 51 T CB -0.770 68.094 68.868 -0.006 0.000 0.864 51 T HN 0.026 nan 8.240 nan 0.000 0.419 52 L N 2.192 123.444 121.223 0.048 0.000 2.085 52 L HA -0.163 4.175 4.340 -0.004 0.000 0.218 52 L C 1.981 178.889 176.870 0.063 0.000 1.080 52 L CA 1.950 56.821 54.840 0.052 0.000 0.776 52 L CB -0.900 41.187 42.059 0.046 0.000 0.891 52 L HN 0.361 nan 8.230 nan 0.000 0.437 53 N N -0.791 117.958 118.700 0.082 0.000 2.314 53 N HA -0.001 4.737 4.740 -0.004 0.000 0.200 53 N C 0.146 175.700 175.510 0.074 0.000 1.135 53 N CA 0.066 53.167 53.050 0.085 0.000 0.835 53 N CB -0.003 38.553 38.487 0.115 0.000 0.989 53 N HN 0.264 nan 8.380 nan 0.000 0.478 54 N N 0.615 119.356 118.700 0.069 0.000 2.727 54 N HA -0.175 4.563 4.740 -0.004 0.000 0.249 54 N C -1.234 174.310 175.510 0.058 0.000 1.048 54 N CA 0.763 53.853 53.050 0.066 0.000 0.714 54 N CB -1.060 37.465 38.487 0.063 0.000 0.959 54 N HN 0.500 nan 8.380 nan 0.000 0.544 55 I N -5.150 115.451 120.570 0.052 0.000 2.934 55 I HA 0.574 4.742 4.170 -0.004 0.000 0.306 55 I C 0.988 177.117 176.117 0.020 0.000 1.110 55 I CA -1.085 60.239 61.300 0.038 0.000 1.019 55 I CB 1.971 39.994 38.000 0.039 0.000 1.227 55 I HN -0.164 nan 8.210 nan 0.000 0.434 56 V N -0.815 119.104 119.914 0.009 0.000 3.276 56 V HA 0.472 4.590 4.120 -0.004 0.000 0.319 56 V C 0.313 176.420 176.094 0.021 0.000 1.427 56 V CA 0.082 62.379 62.300 -0.006 0.000 1.102 56 V CB -0.335 31.474 31.823 -0.023 0.000 1.020 56 V HN 0.771 nan 8.190 nan 0.000 0.456 57 S N -0.065 115.643 115.700 0.013 0.000 2.556 57 S HA 0.835 5.303 4.470 -0.004 0.000 0.280 57 S C -1.067 173.475 174.600 -0.096 0.000 1.141 57 S CA 0.272 58.473 58.200 0.002 0.000 0.883 57 S CB 1.709 64.922 63.200 0.021 0.000 1.103 57 S HN 1.412 nan 8.310 nan 0.000 0.453 58 A N 4.305 127.032 122.820 -0.155 0.000 2.488 58 A HA 0.845 5.163 4.320 -0.004 0.000 0.298 58 A C -3.177 174.319 177.584 -0.147 0.000 1.044 58 A CA -1.584 50.242 52.037 -0.352 0.000 0.693 58 A CB 1.457 19.757 19.000 -1.167 0.000 1.272 58 A HN 0.467 nan 8.150 nan 0.000 0.402 59 P HA 0.258 nan 4.420 nan 0.000 0.267 59 P C -0.613 176.755 177.300 0.113 0.000 1.205 59 P CA 0.361 63.570 63.100 0.181 0.000 0.765 59 P CB 0.460 32.329 31.700 0.282 0.000 0.828 60 L N 3.405 124.676 121.223 0.080 0.000 2.334 60 L HA 0.450 4.788 4.340 -0.004 0.000 0.277 60 L C 0.462 177.432 176.870 0.166 0.000 1.075 60 L CA -0.433 54.455 54.840 0.081 0.000 0.804 60 L CB 1.237 43.272 42.059 -0.040 0.000 1.174 60 L HN 0.427 nan 8.230 nan 0.000 0.438 61 W N 3.564 124.860 121.300 -0.008 0.000 2.761 61 W HA 0.281 4.939 4.660 -0.004 0.000 0.340 61 W C -1.249 175.258 176.519 -0.020 0.000 1.072 61 W CA -0.556 56.792 57.345 0.006 0.000 1.215 61 W CB 2.132 31.626 29.460 0.056 0.000 1.420 61 W HN 0.472 nan 8.180 nan 0.000 0.519 62 D N 2.935 122.849 120.400 -0.810 0.000 2.461 62 D HA 0.143 4.781 4.640 -0.004 0.000 0.240 62 D C 0.497 176.358 176.300 -0.732 0.000 1.094 62 D CA -0.033 53.611 54.000 -0.593 0.000 0.868 62 D CB 1.879 42.394 40.800 -0.476 0.000 1.062 62 D HN 0.259 nan 8.370 nan 0.000 0.530 63 S N 3.059 118.564 115.700 -0.325 0.000 2.359 63 S HA -0.198 4.270 4.470 -0.004 0.000 0.224 63 S C 1.384 175.911 174.600 -0.122 0.000 1.035 63 S CA 1.274 59.417 58.200 -0.095 0.000 1.018 63 S CB 0.162 63.408 63.200 0.076 0.000 0.876 63 S HN 0.552 nan 8.310 nan 0.000 0.448 64 E N 2.012 122.136 120.200 -0.126 0.000 2.019 64 E HA -0.169 4.179 4.350 -0.004 0.000 0.208 64 E C 2.238 178.766 176.600 -0.120 0.000 1.030 64 E CA 1.564 57.905 56.400 -0.097 0.000 0.856 64 E CB -0.724 28.918 29.700 -0.098 0.000 0.781 64 E HN 0.484 nan 8.360 nan 0.000 0.471 65 A N 0.109 122.821 122.820 -0.179 0.000 2.015 65 A HA -0.145 4.173 4.320 -0.004 0.000 0.219 65 A C 0.512 177.970 177.584 -0.209 0.000 1.163 65 A CA 0.964 52.895 52.037 -0.177 0.000 0.646 65 A CB -0.779 18.099 19.000 -0.203 0.000 0.806 65 A HN 0.504 nan 8.150 nan 0.000 0.448 66 N N -1.617 116.876 118.700 -0.345 0.000 2.621 66 N HA -0.174 4.564 4.740 -0.004 0.000 0.269 66 N C -0.696 174.521 175.510 -0.488 0.000 1.154 66 N CA 0.860 53.694 53.050 -0.360 0.000 0.696 66 N CB -0.795 37.700 38.487 0.012 0.000 0.878 66 N HN 0.649 nan 8.380 nan 0.000 0.550 67 K N 1.900 121.600 120.400 -1.167 0.000 2.609 67 K HA 0.182 4.500 4.320 -0.004 0.000 0.261 67 K C -1.074 175.166 176.600 -0.600 0.000 0.945 67 K CA -0.678 55.266 56.287 -0.573 0.000 0.898 67 K CB 0.485 32.780 32.500 -0.342 0.000 1.349 67 K HN 0.101 nan 8.250 nan 0.000 0.420 68 F N 3.338 123.144 119.950 -0.241 0.000 2.607 68 F HA 0.304 4.829 4.527 -0.003 0.000 0.374 68 F C 0.448 176.167 175.800 -0.135 0.000 1.104 68 F CA 1.178 59.151 58.000 -0.045 0.000 1.296 68 F CB 1.104 40.114 39.000 0.016 0.000 1.085 68 F HN 0.589 nan 8.300 nan 0.000 0.584 69 A N 4.359 126.646 122.820 -0.888 0.000 2.610 69 A HA 0.651 4.969 4.320 -0.004 0.000 0.291 69 A C 0.526 177.637 177.584 -0.789 0.000 1.116 69 A CA 0.312 51.944 52.037 -0.675 0.000 0.963 69 A CB -0.747 18.020 19.000 -0.388 0.000 1.220 69 A HN 1.796 nan 8.150 nan 0.000 0.530 70 G N -1.060 106.815 108.800 -1.541 0.000 2.384 70 G HA2 0.259 4.217 3.960 -0.004 0.000 0.668 70 G HA3 0.259 4.217 3.960 -0.004 0.000 0.668 70 G C -1.534 173.172 174.900 -0.322 0.000 1.280 70 G CA -0.614 44.042 45.100 -0.740 0.000 0.992 70 G HN 0.751 nan 8.290 nan 0.000 0.512 71 L N -0.230 120.991 121.223 -0.003 0.000 2.341 71 L HA 0.782 5.120 4.340 -0.004 0.000 0.278 71 L C -0.140 176.765 176.870 0.059 0.000 1.005 71 L CA -0.802 54.102 54.840 0.107 0.000 0.818 71 L CB 1.633 43.799 42.059 0.179 0.000 1.259 71 L HN 0.842 nan 8.230 nan 0.000 0.418 72 L N 4.478 125.745 121.223 0.073 0.000 2.265 72 L HA 0.739 5.077 4.340 -0.004 0.000 0.288 72 L C 0.073 177.022 176.870 0.132 0.000 1.058 72 L CA 0.515 55.427 54.840 0.121 0.000 0.809 72 L CB 0.998 43.175 42.059 0.196 0.000 1.179 72 L HN 0.828 nan 8.230 nan 0.000 0.429 73 T N 1.464 116.113 114.554 0.159 0.000 2.804 73 T HA 0.366 4.714 4.350 -0.004 0.000 0.290 73 T C 0.798 175.638 174.700 0.232 0.000 1.099 73 T CA -0.906 61.284 62.100 0.150 0.000 1.011 73 T CB 0.939 69.874 68.868 0.112 0.000 1.291 73 T HN 0.413 nan 8.240 nan 0.000 0.523 74 M N 0.402 120.111 119.600 0.182 0.000 2.419 74 M HA 0.185 4.663 4.480 -0.004 0.000 0.264 74 M C 2.623 179.080 176.300 0.263 0.000 1.082 74 M CA 1.281 56.721 55.300 0.233 0.000 1.119 74 M CB -2.062 30.595 32.600 0.094 0.000 1.398 74 M HN 0.928 nan 8.290 nan 0.000 0.453 75 A N 1.248 124.175 122.820 0.179 0.000 1.884 75 A HA -0.259 4.058 4.320 -0.004 0.000 0.219 75 A C 1.796 179.458 177.584 0.131 0.000 1.197 75 A CA 2.580 54.707 52.037 0.149 0.000 0.637 75 A CB -1.233 17.833 19.000 0.110 0.000 0.827 75 A HN 0.476 nan 8.150 nan 0.000 0.450 76 D N -1.036 119.422 120.400 0.097 0.000 2.133 76 D HA -0.201 4.436 4.640 -0.004 0.000 0.192 76 D C 1.521 177.774 176.300 -0.078 0.000 1.001 76 D CA 1.994 55.966 54.000 -0.046 0.000 0.844 76 D CB -0.361 40.366 40.800 -0.121 0.000 0.944 76 D HN 0.554 nan 8.370 nan 0.000 0.447 77 F N 0.216 120.216 119.950 0.084 0.000 2.128 77 F HA -0.077 4.448 4.527 -0.004 0.000 0.295 77 F C 2.487 178.381 175.800 0.157 0.000 1.100 77 F CA 0.375 58.449 58.000 0.124 0.000 1.260 77 F CB -0.851 38.227 39.000 0.130 0.000 1.009 77 F HN -0.161 nan 8.300 nan 0.000 0.476 78 V N 0.734 120.851 119.914 0.340 0.000 2.278 78 V HA -0.367 3.751 4.120 -0.004 0.000 0.251 78 V C 2.207 178.469 176.094 0.279 0.000 1.062 78 V CA 2.200 64.668 62.300 0.280 0.000 1.038 78 V CB -0.654 31.307 31.823 0.231 0.000 0.646 78 V HN 0.370 nan 8.190 nan 0.000 0.447 79 N N 0.030 118.868 118.700 0.231 0.000 2.106 79 N HA -0.111 4.627 4.740 -0.004 0.000 0.188 79 N C 1.778 177.460 175.510 0.287 0.000 1.029 79 N CA 1.618 54.820 53.050 0.253 0.000 0.848 79 N CB -0.554 37.948 38.487 0.025 0.000 1.007 79 N HN 0.398 nan 8.380 nan 0.000 0.423 80 V N 1.940 121.968 119.914 0.190 0.000 2.407 80 V HA -0.160 3.958 4.120 -0.004 0.000 0.248 80 V C 2.297 178.685 176.094 0.491 0.000 1.055 80 V CA 1.122 63.606 62.300 0.308 0.000 1.049 80 V CB -0.454 31.461 31.823 0.153 0.000 0.662 80 V HN 0.227 nan 8.190 nan 0.000 0.455 81 I N -0.026 120.784 120.570 0.401 0.000 2.202 81 I HA -0.213 3.954 4.170 -0.004 0.000 0.242 81 I C 2.690 179.111 176.117 0.507 0.000 1.091 81 I CA 1.646 63.213 61.300 0.445 0.000 1.368 81 I CB -0.528 37.720 38.000 0.414 0.000 1.058 81 I HN 0.268 nan 8.210 nan 0.000 0.410 82 K N 0.972 121.624 120.400 0.420 0.000 2.103 82 K HA -0.279 4.039 4.320 -0.004 0.000 0.207 82 K C 2.328 179.170 176.600 0.403 0.000 1.048 82 K CA 1.933 58.444 56.287 0.373 0.000 0.930 82 K CB -0.452 32.239 32.500 0.318 0.000 0.716 82 K HN 0.305 nan 8.250 nan 0.000 0.444 83 Y N 0.482 120.991 120.300 0.348 0.000 2.133 83 Y HA -0.251 4.297 4.550 -0.004 0.000 0.287 83 Y C 2.004 178.020 175.900 0.192 0.000 1.134 83 Y CA 1.806 60.068 58.100 0.270 0.000 1.133 83 Y CB -0.894 37.717 38.460 0.250 0.000 0.987 83 Y HN 0.050 nan 8.280 nan 0.000 0.502 84 Y N -1.021 119.186 120.300 -0.156 0.000 2.139 84 Y HA -0.363 4.184 4.550 -0.004 0.000 0.282 84 Y C 2.340 178.105 175.900 -0.226 0.000 1.179 84 Y CA 2.334 60.284 58.100 -0.251 0.000 1.161 84 Y CB -0.828 37.585 38.460 -0.079 0.000 0.970 84 Y HN 0.220 nan 8.280 nan 0.000 0.511 85 Y N -0.300 120.034 120.300 0.056 0.000 2.200 85 Y HA -0.270 4.279 4.550 -0.003 0.000 0.290 85 Y C 2.712 178.569 175.900 -0.071 0.000 1.137 85 Y CA 1.932 60.019 58.100 -0.022 0.000 1.163 85 Y CB -0.410 38.053 38.460 0.004 0.000 0.988 85 Y HN 0.183 nan 8.280 nan 0.000 0.518 86 Q N -0.673 119.184 119.800 0.095 0.000 2.245 86 Q HA -0.126 4.212 4.340 -0.004 0.000 0.201 86 Q C 1.877 177.827 176.000 -0.084 0.000 0.955 86 Q CA 1.614 57.432 55.803 0.025 0.000 0.870 86 Q CB -0.036 28.735 28.738 0.055 0.000 0.945 86 Q HN 0.420 nan 8.270 nan 0.000 0.461 87 S N -1.359 114.207 115.700 -0.224 0.000 2.520 87 S HA 0.186 4.654 4.470 -0.004 0.000 0.219 87 S C 0.462 174.906 174.600 -0.261 0.000 1.028 87 S CA -0.198 57.827 58.200 -0.291 0.000 0.921 87 S CB 0.707 63.586 63.200 -0.535 0.000 0.844 87 S HN 0.156 nan 8.310 nan 0.000 0.495 88 S N 0.638 116.190 115.700 -0.246 0.000 2.565 88 S HA 0.606 5.073 4.470 -0.004 0.000 0.290 88 S C 0.316 174.766 174.600 -0.250 0.000 1.150 88 S CA -0.570 57.525 58.200 -0.174 0.000 1.058 88 S CB 1.559 64.720 63.200 -0.066 0.000 1.032 88 S HN 0.373 nan 8.310 nan 0.000 0.510 89 S N 2.813 118.250 115.700 -0.439 0.000 2.582 89 S HA 0.331 4.799 4.470 -0.004 0.000 0.234 89 S C -0.784 173.154 174.600 -1.102 0.000 0.961 89 S CA -0.242 57.505 58.200 -0.754 0.000 0.953 89 S CB -0.391 62.296 63.200 -0.854 0.000 0.800 89 S HN 0.599 nan 8.310 nan 0.000 0.471 90 F N 1.200 121.100 119.950 -0.084 0.000 2.646 90 F HA 0.388 4.914 4.527 -0.001 0.000 0.364 90 F C -2.059 173.675 175.800 -0.111 0.000 1.137 90 F CA -2.301 55.654 58.000 -0.075 0.000 1.085 90 F CB 1.208 40.181 39.000 -0.046 0.000 1.331 90 F HN -0.117 nan 8.300 nan 0.000 0.472 91 P HA -0.247 nan 4.420 nan 0.000 0.220 91 P C 1.069 178.321 177.300 -0.079 0.000 1.155 91 P CA 1.657 64.685 63.100 -0.119 0.000 0.880 91 P CB 0.307 31.967 31.700 -0.066 0.000 0.790 92 E N -1.250 118.951 120.200 0.001 0.000 2.502 92 E HA 0.101 4.449 4.350 -0.004 0.000 0.194 92 E C 1.847 178.418 176.600 -0.048 0.000 1.062 92 E CA 0.595 56.984 56.400 -0.018 0.000 0.867 92 E CB -0.657 29.045 29.700 0.003 0.000 0.888 92 E HN 0.232 nan 8.360 nan 0.000 0.510 93 A N 1.605 124.431 122.820 0.010 0.000 1.933 93 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 93 A C 2.208 179.703 177.584 -0.149 0.000 1.175 93 A CA 0.978 53.056 52.037 0.069 0.000 0.628 93 A CB -0.523 18.652 19.000 0.291 0.000 0.814 93 A HN 0.245 nan 8.150 nan 0.000 0.444 94 I N 0.152 120.502 120.570 -0.367 0.000 2.315 94 I HA -0.253 3.915 4.170 -0.004 0.000 0.251 94 I C 2.468 178.124 176.117 -0.769 0.000 1.125 94 I CA 1.367 62.199 61.300 -0.780 0.000 1.392 94 I CB -0.356 37.371 38.000 -0.455 0.000 1.065 94 I HN 0.291 nan 8.210 nan 0.000 0.424 95 A N 0.493 122.997 122.820 -0.528 0.000 2.024 95 A HA -0.265 4.053 4.320 -0.004 0.000 0.220 95 A C 2.192 179.549 177.584 -0.379 0.000 1.164 95 A CA 1.728 53.459 52.037 -0.509 0.000 0.643 95 A CB -0.996 17.902 19.000 -0.171 0.000 0.806 95 A HN 0.763 nan 8.150 nan 0.000 0.451 96 E N -0.127 119.902 120.200 -0.285 0.000 2.333 96 E HA -0.147 4.200 4.350 -0.004 0.000 0.198 96 E C 1.684 178.161 176.600 -0.205 0.000 1.007 96 E CA 0.897 57.179 56.400 -0.198 0.000 0.845 96 E CB -0.501 29.135 29.700 -0.106 0.000 0.766 96 E HN 0.612 nan 8.360 nan 0.000 0.507 97 I N 1.876 122.343 120.570 -0.172 0.000 2.236 97 I HA -0.282 3.885 4.170 -0.004 0.000 0.249 97 I C 1.105 177.323 176.117 0.168 0.000 1.102 97 I CA 1.574 62.945 61.300 0.119 0.000 1.365 97 I CB -0.147 37.824 38.000 -0.047 0.000 1.051 97 I HN 0.100 nan 8.210 nan 0.000 0.420 98 D N 0.405 120.826 120.400 0.036 0.000 2.392 98 D HA -0.159 4.479 4.640 -0.004 0.000 0.228 98 D C 1.946 178.282 176.300 0.060 0.000 1.003 98 D CA 0.600 54.670 54.000 0.118 0.000 0.917 98 D CB -0.121 40.756 40.800 0.128 0.000 0.890 98 D HN 0.525 nan 8.370 nan 0.000 0.532 99 K N -0.167 120.184 120.400 -0.082 0.000 2.365 99 K HA -0.039 4.278 4.320 -0.004 0.000 0.197 99 K C 0.273 176.875 176.600 0.004 0.000 1.042 99 K CA 0.118 56.336 56.287 -0.116 0.000 0.987 99 K CB -0.022 32.291 32.500 -0.311 0.000 0.779 99 K HN 0.013 nan 8.250 nan 0.000 0.484 100 F N 2.581 122.625 119.950 0.156 0.000 2.399 100 F HA 0.283 4.809 4.527 -0.002 0.000 0.342 100 F C 0.945 176.780 175.800 0.058 0.000 1.106 100 F CA -1.072 56.979 58.000 0.085 0.000 1.196 100 F CB 0.974 39.994 39.000 0.033 0.000 1.163 100 F HN -0.197 nan 8.300 nan 0.000 0.547 101 R N 1.753 122.334 120.500 0.136 0.000 2.577 101 R HA 0.212 4.550 4.340 -0.004 0.000 0.269 101 R C 0.785 177.086 176.300 0.002 0.000 1.084 101 R CA -0.895 55.149 56.100 -0.093 0.000 1.163 101 R CB 0.457 30.592 30.300 -0.275 0.000 1.100 101 R HN 0.538 nan 8.270 nan 0.000 0.547 102 L N 1.463 122.672 121.223 -0.023 0.000 2.079 102 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 102 L C 2.064 178.886 176.870 -0.080 0.000 1.081 102 L CA 1.346 56.173 54.840 -0.021 0.000 0.752 102 L CB -0.818 41.260 42.059 0.032 0.000 0.896 102 L HN 0.589 nan 8.230 nan 0.000 0.433 103 L N -0.219 120.954 121.223 -0.084 0.000 1.997 103 L HA -0.180 4.158 4.340 -0.004 0.000 0.216 103 L C 2.423 179.222 176.870 -0.120 0.000 1.074 103 L CA 2.311 57.090 54.840 -0.102 0.000 0.763 103 L CB -1.492 40.511 42.059 -0.093 0.000 0.890 103 L HN 0.319 nan 8.230 nan 0.000 0.434 104 G N -1.008 107.744 108.800 -0.081 0.000 2.440 104 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.218 104 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.218 104 G C 1.645 176.271 174.900 -0.457 0.000 1.154 104 G CA 1.013 46.045 45.100 -0.113 0.000 0.767 104 G HN 0.426 nan 8.290 nan 0.000 0.552 105 L N 0.088 121.045 121.223 -0.443 0.000 2.141 105 L HA 0.133 4.471 4.340 -0.004 0.000 0.209 105 L C 2.863 179.505 176.870 -0.380 0.000 1.094 105 L CA 1.428 55.953 54.840 -0.525 0.000 0.763 105 L CB -0.231 41.602 42.059 -0.376 0.000 0.908 105 L HN 0.100 nan 8.230 nan 0.000 0.437 106 R N -0.551 119.784 120.500 -0.274 0.000 2.075 106 R HA -0.130 4.208 4.340 -0.004 0.000 0.232 106 R C 2.186 178.352 176.300 -0.224 0.000 1.126 106 R CA 1.655 57.618 56.100 -0.228 0.000 0.963 106 R CB -0.232 29.960 30.300 -0.179 0.000 0.858 106 R HN 0.474 nan 8.270 nan 0.000 0.435 107 E N -0.083 119.989 120.200 -0.214 0.000 2.110 107 E HA -0.147 4.200 4.350 -0.004 0.000 0.193 107 E C 1.938 178.411 176.600 -0.211 0.000 0.988 107 E CA 1.096 57.388 56.400 -0.180 0.000 0.804 107 E CB 0.137 29.756 29.700 -0.136 0.000 0.745 107 E HN 0.078 nan 8.360 nan 0.000 0.458 108 V N 1.055 120.797 119.914 -0.286 0.000 2.358 108 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 108 V C 2.018 177.919 176.094 -0.322 0.000 1.047 108 V CA 1.774 63.889 62.300 -0.308 0.000 1.035 108 V CB -0.327 31.241 31.823 -0.425 0.000 0.658 108 V HN 0.236 nan 8.190 nan 0.000 0.452 109 E N -0.411 119.594 120.200 -0.324 0.000 2.150 109 E HA -0.232 4.115 4.350 -0.004 0.000 0.193 109 E C 2.419 178.825 176.600 -0.323 0.000 0.985 109 E CA 1.007 57.196 56.400 -0.351 0.000 0.814 109 E CB -0.069 29.442 29.700 -0.315 0.000 0.752 109 E HN 0.398 nan 8.360 nan 0.000 0.466 110 R N 0.886 121.241 120.500 -0.242 0.000 2.092 110 R HA -0.075 4.263 4.340 -0.004 0.000 0.231 110 R C 2.107 178.303 176.300 -0.173 0.000 1.119 110 R CA 1.105 57.094 56.100 -0.185 0.000 0.970 110 R CB 0.147 30.361 30.300 -0.144 0.000 0.864 110 R HN -0.061 nan 8.270 nan 0.000 0.440 111 K N 0.512 120.799 120.400 -0.189 0.000 2.020 111 K HA -0.177 4.141 4.320 -0.004 0.000 0.212 111 K C 1.941 178.427 176.600 -0.190 0.000 1.050 111 K CA 2.079 58.264 56.287 -0.170 0.000 0.929 111 K CB -0.252 32.139 32.500 -0.183 0.000 0.714 111 K HN 0.402 nan 8.250 nan 0.000 0.443 112 I N -3.179 117.209 120.570 -0.304 0.000 3.428 112 I HA 0.156 4.324 4.170 -0.004 0.000 0.286 112 I C 0.695 176.759 176.117 -0.089 0.000 1.287 112 I CA 0.701 61.821 61.300 -0.299 0.000 1.396 112 I CB -0.015 37.587 38.000 -0.662 0.000 1.062 112 I HN 0.241 nan 8.210 nan 0.000 0.471 113 G N 1.490 110.201 108.800 -0.149 0.000 2.203 113 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.231 113 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.231 113 G C 0.565 175.400 174.900 -0.109 0.000 1.058 113 G CA 0.165 45.249 45.100 -0.026 0.000 0.781 113 G HN 0.704 nan 8.290 nan 0.000 0.496 114 A N -0.813 121.749 122.820 -0.431 0.000 2.055 114 A HA 0.649 4.967 4.320 -0.004 0.000 0.205 114 A C 1.088 178.524 177.584 -0.247 0.000 1.235 114 A CA 0.961 52.629 52.037 -0.615 0.000 0.822 114 A CB 0.413 18.787 19.000 -1.043 0.000 0.903 114 A HN 1.161 nan 8.150 nan 0.000 0.473 115 I N 2.468 122.918 120.570 -0.199 0.000 2.339 115 I HA 0.379 4.547 4.170 -0.004 0.000 0.290 115 I C -2.596 173.481 176.117 -0.068 0.000 0.994 115 I CA -2.514 58.718 61.300 -0.113 0.000 1.191 115 I CB 1.644 39.568 38.000 -0.128 0.000 1.343 115 I HN 0.022 nan 8.210 nan 0.000 0.458 116 P HA 0.217 nan 4.420 nan 0.000 0.269 116 P C -2.265 175.028 177.300 -0.013 0.000 1.215 116 P CA -0.889 62.210 63.100 -0.002 0.000 0.780 116 P CB -0.211 31.505 31.700 0.025 0.000 0.898 117 P HA -0.120 nan 4.420 nan 0.000 0.215 117 P C 0.535 177.833 177.300 -0.002 0.000 1.157 117 P CA 1.292 64.383 63.100 -0.015 0.000 0.863 117 P CB 0.023 31.718 31.700 -0.008 0.000 0.787 118 E N 1.142 121.353 120.200 0.019 0.000 2.452 118 E HA 0.071 4.419 4.350 -0.004 0.000 0.261 118 E C -0.331 176.299 176.600 0.051 0.000 0.987 118 E CA 0.278 56.703 56.400 0.041 0.000 0.926 118 E CB -0.128 29.608 29.700 0.060 0.000 0.934 118 E HN 0.120 nan 8.360 nan 0.000 0.452 119 T N 2.914 117.507 114.554 0.065 0.000 2.770 119 T HA 0.524 4.872 4.350 -0.004 0.000 0.297 119 T C 0.116 174.931 174.700 0.192 0.000 0.997 119 T CA -0.949 61.210 62.100 0.098 0.000 0.949 119 T CB -0.221 68.680 68.868 0.055 0.000 0.941 119 T HN 0.392 nan 8.240 nan 0.000 0.457 120 I N 1.977 122.672 120.570 0.207 0.000 2.395 120 I HA 0.764 4.932 4.170 -0.004 0.000 0.289 120 I C -0.616 175.680 176.117 0.299 0.000 1.023 120 I CA -1.138 60.309 61.300 0.246 0.000 1.350 120 I CB 0.034 38.119 38.000 0.142 0.000 1.409 120 I HN 0.760 nan 8.210 nan 0.000 0.507 121 Y N 4.661 124.956 120.300 -0.009 0.000 2.573 121 Y HA 0.756 5.304 4.550 -0.003 0.000 0.328 121 Y C -1.401 174.458 175.900 -0.068 0.000 1.170 121 Y CA -2.017 56.037 58.100 -0.077 0.000 1.078 121 Y CB 0.308 38.682 38.460 -0.144 0.000 1.341 121 Y HN 0.635 nan 8.280 nan 0.000 0.459 122 V N -0.250 119.444 119.914 -0.366 0.000 3.046 122 V HA 0.619 4.737 4.120 -0.004 0.000 0.316 122 V C -0.581 175.298 176.094 -0.358 0.000 1.104 122 V CA -1.007 61.038 62.300 -0.425 0.000 1.006 122 V CB 1.773 33.478 31.823 -0.196 0.000 1.058 122 V HN 1.171 nan 8.190 nan 0.000 0.440 123 H N 2.762 121.521 119.070 -0.518 0.000 2.610 123 H HA 0.374 4.928 4.556 -0.003 0.000 0.336 123 H C -2.011 173.185 175.328 -0.219 0.000 1.087 123 H CA -1.437 54.352 56.048 -0.432 0.000 1.405 123 H CB 2.051 31.319 29.762 -0.824 0.000 1.460 123 H HN 0.477 nan 8.280 nan 0.000 0.538 124 P HA -0.171 nan 4.420 nan 0.000 0.221 124 P C 0.683 178.102 177.300 0.197 0.000 1.145 124 P CA 1.183 64.322 63.100 0.065 0.000 0.795 124 P CB 0.291 32.000 31.700 0.014 0.000 0.775 125 M N -3.045 116.799 119.600 0.407 0.000 2.382 125 M HA 0.091 4.568 4.480 -0.004 0.000 0.247 125 M C 0.741 177.146 176.300 0.174 0.000 1.104 125 M CA -0.007 55.426 55.300 0.221 0.000 1.030 125 M CB -1.245 31.445 32.600 0.149 0.000 1.424 125 M HN 0.115 nan 8.290 nan 0.000 0.486 126 H N 0.225 119.281 119.070 -0.024 0.000 2.671 126 H HA 0.129 4.683 4.556 -0.003 0.000 0.372 126 H C 0.544 175.832 175.328 -0.067 0.000 1.227 126 H CA -0.155 55.839 56.048 -0.089 0.000 1.426 126 H CB 0.997 30.699 29.762 -0.099 0.000 1.480 126 H HN 0.114 nan 8.280 nan 0.000 0.611 127 S N 1.017 116.716 115.700 -0.002 0.000 2.568 127 S HA -0.083 4.384 4.470 -0.004 0.000 0.282 127 S C 1.341 175.914 174.600 -0.044 0.000 1.338 127 S CA -0.753 57.418 58.200 -0.047 0.000 1.045 127 S CB 0.518 63.671 63.200 -0.078 0.000 0.873 127 S HN 0.479 nan 8.310 nan 0.000 0.516 128 L N 4.746 125.919 121.223 -0.083 0.000 2.127 128 L HA -0.049 4.289 4.340 -0.004 0.000 0.211 128 L C 2.284 179.108 176.870 -0.076 0.000 1.089 128 L CA 1.787 56.567 54.840 -0.100 0.000 0.757 128 L CB -0.777 41.194 42.059 -0.147 0.000 0.899 128 L HN 0.793 nan 8.230 nan 0.000 0.434 129 M N -0.630 118.926 119.600 -0.073 0.000 2.067 129 M HA -0.213 4.265 4.480 -0.004 0.000 0.260 129 M C 1.844 178.106 176.300 -0.063 0.000 1.069 129 M CA 1.753 57.010 55.300 -0.071 0.000 1.117 129 M CB -1.062 31.495 32.600 -0.073 0.000 1.334 129 M HN 0.306 nan 8.290 nan 0.000 0.407 130 D N 0.287 120.658 120.400 -0.048 0.000 2.203 130 D HA -0.149 4.489 4.640 -0.004 0.000 0.199 130 D C 1.797 178.077 176.300 -0.034 0.000 0.997 130 D CA 1.623 55.604 54.000 -0.031 0.000 0.863 130 D CB -0.244 40.554 40.800 -0.002 0.000 0.928 130 D HN 0.399 nan 8.370 nan 0.000 0.458 131 A N 0.283 123.078 122.820 -0.042 0.000 1.930 131 A HA -0.102 4.216 4.320 -0.004 0.000 0.215 131 A C 2.504 180.067 177.584 -0.035 0.000 1.176 131 A CA 0.895 52.905 52.037 -0.045 0.000 0.632 131 A CB -0.651 18.315 19.000 -0.057 0.000 0.819 131 A HN 0.352 nan 8.150 nan 0.000 0.445 132 C N -0.576 118.697 119.300 -0.044 0.000 2.440 132 C HA 0.031 4.489 4.460 -0.004 0.000 0.278 132 C C 2.492 177.457 174.990 -0.042 0.000 1.295 132 C CA 0.668 59.661 59.018 -0.041 0.000 1.738 132 C CB -1.450 26.255 27.740 -0.058 0.000 1.987 132 C HN 0.593 nan 8.230 nan 0.000 0.492 133 L N 0.897 122.087 121.223 -0.056 0.000 2.291 133 L HA -0.082 4.255 4.340 -0.004 0.000 0.214 133 L C 2.765 179.646 176.870 0.019 0.000 1.120 133 L CA 1.105 55.926 54.840 -0.030 0.000 0.799 133 L CB -0.558 41.477 42.059 -0.039 0.000 0.925 133 L HN 0.357 nan 8.230 nan 0.000 0.446 134 A N -0.308 122.517 122.820 0.008 0.000 1.854 134 A HA -0.208 4.110 4.320 -0.004 0.000 0.214 134 A C 2.268 179.877 177.584 0.043 0.000 1.192 134 A CA 1.292 53.343 52.037 0.024 0.000 0.611 134 A CB -0.374 18.628 19.000 0.004 0.000 0.832 134 A HN 0.285 nan 8.150 nan 0.000 0.442 135 M N -0.678 118.942 119.600 0.035 0.000 2.159 135 M HA -0.132 4.346 4.480 -0.004 0.000 0.263 135 M C 2.454 178.796 176.300 0.070 0.000 1.063 135 M CA 1.747 57.076 55.300 0.049 0.000 1.110 135 M CB -0.065 32.556 32.600 0.036 0.000 1.374 135 M HN 0.495 nan 8.290 nan 0.000 0.411 136 S N -0.040 115.708 115.700 0.079 0.000 2.368 136 S HA -0.137 4.331 4.470 -0.004 0.000 0.224 136 S C 1.752 176.431 174.600 0.132 0.000 1.029 136 S CA 1.428 59.706 58.200 0.129 0.000 0.988 136 S CB -0.033 63.279 63.200 0.186 0.000 0.838 136 S HN 0.446 nan 8.310 nan 0.000 0.462 137 K N 0.906 121.376 120.400 0.116 0.000 2.116 137 K HA 0.023 4.341 4.320 -0.004 0.000 0.203 137 K C 2.391 179.039 176.600 0.081 0.000 1.052 137 K CA 1.379 57.725 56.287 0.099 0.000 0.952 137 K CB -0.188 32.365 32.500 0.089 0.000 0.729 137 K HN 0.518 nan 8.250 nan 0.000 0.446 138 S N 0.440 116.187 115.700 0.077 0.000 2.527 138 S HA -0.005 4.463 4.470 -0.004 0.000 0.222 138 S C 1.095 175.741 174.600 0.077 0.000 0.985 138 S CA 0.462 58.707 58.200 0.075 0.000 0.921 138 S CB 0.147 63.392 63.200 0.075 0.000 0.772 138 S HN 0.249 nan 8.310 nan 0.000 0.529 139 R N 0.630 121.179 120.500 0.081 0.000 4.016 139 R HA -0.179 4.159 4.340 -0.004 0.000 0.385 139 R C 0.088 176.437 176.300 0.080 0.000 1.158 139 R CA 0.769 56.918 56.100 0.082 0.000 1.117 139 R CB -2.550 27.798 30.300 0.080 0.000 1.635 139 R HN 0.802 nan 8.270 nan 0.000 0.560 140 A N 0.367 123.234 122.820 0.078 0.000 2.445 140 A HA 0.413 4.731 4.320 -0.004 0.000 0.242 140 A C 0.879 178.507 177.584 0.074 0.000 1.075 140 A CA 0.398 52.481 52.037 0.077 0.000 0.777 140 A CB 0.289 19.336 19.000 0.078 0.000 1.013 140 A HN 0.453 nan 8.150 nan 0.000 0.493 141 R N 0.005 120.551 120.500 0.076 0.000 2.334 141 R HA 0.111 4.449 4.340 -0.004 0.000 0.212 141 R C 0.399 176.743 176.300 0.073 0.000 0.897 141 R CA 0.369 56.515 56.100 0.077 0.000 1.056 141 R CB 0.213 30.563 30.300 0.084 0.000 1.046 141 R HN 0.835 nan 8.270 nan 0.000 0.513 142 R N 0.002 120.543 120.500 0.068 0.000 2.739 142 R HA 0.457 4.795 4.340 -0.004 0.000 0.271 142 R C -1.579 174.753 176.300 0.053 0.000 1.010 142 R CA -0.744 55.390 56.100 0.056 0.000 0.897 142 R CB 1.349 31.685 30.300 0.060 0.000 1.236 142 R HN -0.020 nan 8.270 nan 0.000 0.466 143 I N 2.346 122.934 120.570 0.031 0.000 2.534 143 I HA 0.435 4.603 4.170 -0.004 0.000 0.288 143 I C -2.594 173.520 176.117 -0.006 0.000 1.077 143 I CA -2.512 58.804 61.300 0.026 0.000 1.051 143 I CB 3.178 41.187 38.000 0.015 0.000 1.234 143 I HN 0.570 nan 8.210 nan 0.000 0.425 144 P HA 0.189 nan 4.420 nan 0.000 0.271 144 P C -1.309 175.918 177.300 -0.122 0.000 1.216 144 P CA -0.077 62.955 63.100 -0.114 0.000 0.776 144 P CB 0.868 32.379 31.700 -0.315 0.000 0.881 145 L N 4.301 125.450 121.223 -0.122 0.000 2.287 145 L HA 0.536 4.874 4.340 -0.004 0.000 0.287 145 L C 0.285 177.081 176.870 -0.123 0.000 1.022 145 L CA -0.537 54.239 54.840 -0.107 0.000 0.814 145 L CB 0.801 42.818 42.059 -0.070 0.000 1.217 145 L HN 0.276 nan 8.230 nan 0.000 0.420 146 I N 2.494 122.995 120.570 -0.116 0.000 2.534 146 I HA 0.346 4.513 4.170 -0.004 0.000 0.288 146 I C -0.736 175.295 176.117 -0.143 0.000 1.077 146 I CA -0.355 60.895 61.300 -0.084 0.000 1.051 146 I CB 2.451 40.438 38.000 -0.021 0.000 1.234 146 I HN 0.502 nan 8.210 nan 0.000 0.425 147 D N 4.101 124.399 120.400 -0.170 0.000 2.592 147 D HA 0.714 5.352 4.640 -0.004 0.000 0.259 147 D C -1.337 174.922 176.300 -0.069 0.000 1.144 147 D CA -0.337 53.501 54.000 -0.271 0.000 1.080 147 D CB 2.597 43.215 40.800 -0.304 0.000 1.225 147 D HN 0.126 nan 8.370 nan 0.000 0.619 148 V N 1.469 121.362 119.914 -0.034 0.000 2.623 148 V HA 0.218 4.336 4.120 -0.004 0.000 0.304 148 V C -0.730 175.386 176.094 0.036 0.000 1.054 148 V CA -0.946 61.375 62.300 0.035 0.000 0.882 148 V CB 1.877 33.739 31.823 0.065 0.000 1.002 148 V HN 0.473 nan 8.190 nan 0.000 0.424 149 D N 3.390 123.816 120.400 0.044 0.000 2.380 149 D HA 0.255 4.893 4.640 -0.004 0.000 0.230 149 D C 1.234 177.558 176.300 0.040 0.000 1.154 149 D CA 0.213 54.235 54.000 0.037 0.000 0.859 149 D CB 1.948 42.770 40.800 0.037 0.000 1.045 149 D HN 0.721 nan 8.370 nan 0.000 0.495 150 G N 3.490 112.312 108.800 0.036 0.000 2.535 150 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.218 150 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.218 150 G C 1.291 176.208 174.900 0.028 0.000 1.122 150 G CA 0.402 45.522 45.100 0.033 0.000 0.769 150 G HN 0.455 nan 8.290 nan 0.000 0.549 151 E N 0.547 120.763 120.200 0.026 0.000 2.014 151 E HA -0.087 4.261 4.350 -0.004 0.000 0.190 151 E C 2.896 179.512 176.600 0.026 0.000 0.980 151 E CA 1.815 58.228 56.400 0.023 0.000 0.807 151 E CB -0.164 29.548 29.700 0.020 0.000 0.770 151 E HN 0.388 nan 8.360 nan 0.000 0.451 152 T N -3.348 111.226 114.554 0.033 0.000 2.978 152 T HA 0.142 4.490 4.350 -0.004 0.000 0.262 152 T C 1.622 176.346 174.700 0.040 0.000 1.063 152 T CA 0.712 62.835 62.100 0.039 0.000 1.140 152 T CB -0.081 68.819 68.868 0.052 0.000 0.886 152 T HN 0.386 nan 8.240 nan 0.000 0.470 153 G N 1.469 110.295 108.800 0.043 0.000 2.136 153 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.242 153 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.242 153 G C 0.175 175.108 174.900 0.055 0.000 0.989 153 G CA 0.392 45.517 45.100 0.042 0.000 0.682 153 G HN 1.303 nan 8.290 nan 0.000 0.522 154 S N -0.233 115.517 115.700 0.083 0.000 2.525 154 S HA 0.606 5.074 4.470 -0.004 0.000 0.278 154 S C 0.241 174.940 174.600 0.166 0.000 1.234 154 S CA -0.274 58.009 58.200 0.138 0.000 1.058 154 S CB 1.410 64.731 63.200 0.203 0.000 0.983 154 S HN 0.398 nan 8.310 nan 0.000 0.495 155 E N 2.475 122.805 120.200 0.216 0.000 2.373 155 E HA 0.154 4.502 4.350 -0.004 0.000 0.267 155 E C -0.431 176.344 176.600 0.291 0.000 1.032 155 E CA 0.067 56.602 56.400 0.225 0.000 0.889 155 E CB 0.690 30.524 29.700 0.223 0.000 0.984 155 E HN 0.678 nan 8.360 nan 0.000 0.425 156 M N 4.079 123.757 119.600 0.129 0.000 2.114 156 M HA 0.324 4.802 4.480 -0.004 0.000 0.332 156 M C -1.316 174.989 176.300 0.009 0.000 1.014 156 M CA -0.500 54.824 55.300 0.040 0.000 0.956 156 M CB 0.636 33.230 32.600 -0.010 0.000 1.551 156 M HN 0.460 nan 8.290 nan 0.000 0.427 157 I N 5.572 126.135 120.570 -0.012 0.000 2.352 157 I HA 0.121 4.288 4.170 -0.004 0.000 0.290 157 I C 0.626 176.733 176.117 -0.017 0.000 1.036 157 I CA -0.457 60.831 61.300 -0.020 0.000 1.336 157 I CB 1.157 39.172 38.000 0.025 0.000 1.407 157 I HN 0.584 nan 8.210 nan 0.000 0.497 158 V N 3.892 123.810 119.914 0.006 0.000 2.795 158 V HA 0.062 4.180 4.120 -0.004 0.000 0.243 158 V C 0.781 177.000 176.094 0.208 0.000 1.069 158 V CA 0.845 63.201 62.300 0.095 0.000 1.089 158 V CB 0.501 32.379 31.823 0.092 0.000 0.756 158 V HN 0.879 nan 8.190 nan 0.000 0.471 159 S N -2.134 113.618 115.700 0.088 0.000 2.654 159 S HA 0.476 4.944 4.470 -0.004 0.000 0.267 159 S C -2.142 172.443 174.600 -0.024 0.000 1.151 159 S CA -0.244 57.989 58.200 0.054 0.000 0.873 159 S CB 1.586 64.741 63.200 -0.075 0.000 1.181 159 S HN -0.117 nan 8.310 nan 0.000 0.489 160 V N 2.195 122.079 119.914 -0.050 0.000 2.482 160 V HA 0.543 4.661 4.120 -0.004 0.000 0.295 160 V C -0.868 175.189 176.094 -0.061 0.000 1.026 160 V CA -0.487 61.790 62.300 -0.039 0.000 0.856 160 V CB 1.290 33.112 31.823 -0.002 0.000 1.001 160 V HN 0.738 nan 8.190 nan 0.000 0.424 161 L N 5.873 127.059 121.223 -0.061 0.000 2.313 161 L HA 0.560 4.898 4.340 -0.004 0.000 0.282 161 L C 0.896 177.753 176.870 -0.023 0.000 1.092 161 L CA 0.737 55.536 54.840 -0.068 0.000 0.831 161 L CB 1.590 43.600 42.059 -0.082 0.000 1.159 161 L HN 0.903 nan 8.230 nan 0.000 0.442 162 T N 0.255 114.805 114.554 -0.006 0.000 2.912 162 T HA 0.283 4.631 4.350 -0.004 0.000 0.280 162 T C 0.761 175.479 174.700 0.029 0.000 0.989 162 T CA -0.561 61.564 62.100 0.042 0.000 0.995 162 T CB 0.972 69.900 68.868 0.101 0.000 1.077 162 T HN 0.670 nan 8.240 nan 0.000 0.531 163 Q N -0.392 119.442 119.800 0.056 0.000 2.167 163 Q HA -0.074 4.264 4.340 -0.004 0.000 0.202 163 Q C 1.683 177.695 176.000 0.020 0.000 0.970 163 Q CA 1.174 56.999 55.803 0.036 0.000 0.855 163 Q CB -0.357 28.411 28.738 0.050 0.000 0.911 163 Q HN 0.860 nan 8.270 nan 0.000 0.438 164 Y N 1.467 121.721 120.300 -0.078 0.000 2.163 164 Y HA -0.178 4.370 4.550 -0.004 0.000 0.288 164 Y C 2.217 178.067 175.900 -0.084 0.000 1.136 164 Y CA 1.234 59.248 58.100 -0.144 0.000 1.147 164 Y CB 0.194 38.505 38.460 -0.249 0.000 0.987 164 Y HN -0.097 nan 8.280 nan 0.000 0.509 165 R N 0.517 120.895 120.500 -0.204 0.000 2.152 165 R HA -0.141 4.197 4.340 -0.004 0.000 0.232 165 R C 2.128 178.336 176.300 -0.153 0.000 1.117 165 R CA 1.566 57.520 56.100 -0.242 0.000 0.981 165 R CB -0.767 29.470 30.300 -0.106 0.000 0.870 165 R HN 0.520 nan 8.270 nan 0.000 0.451 166 I N 0.324 120.834 120.570 -0.100 0.000 2.277 166 I HA -0.223 3.945 4.170 -0.004 0.000 0.243 166 I C 2.313 178.471 176.117 0.067 0.000 1.094 166 I CA 0.887 62.183 61.300 -0.006 0.000 1.393 166 I CB -0.272 37.722 38.000 -0.011 0.000 1.078 166 I HN 0.029 nan 8.210 nan 0.000 0.417 167 L N 0.748 121.949 121.223 -0.036 0.000 2.046 167 L HA -0.247 4.091 4.340 -0.004 0.000 0.208 167 L C 2.654 179.490 176.870 -0.057 0.000 1.077 167 L CA 1.535 56.368 54.840 -0.012 0.000 0.747 167 L CB -0.507 41.457 42.059 -0.158 0.000 0.896 167 L HN 0.238 nan 8.230 nan 0.000 0.432 168 K N 0.012 120.230 120.400 -0.305 0.000 2.025 168 K HA -0.242 4.076 4.320 -0.004 0.000 0.207 168 K C 2.201 178.742 176.600 -0.098 0.000 1.049 168 K CA 1.481 57.584 56.287 -0.306 0.000 0.933 168 K CB -0.265 31.881 32.500 -0.590 0.000 0.714 168 K HN 0.070 nan 8.250 nan 0.000 0.438 169 F N 1.578 121.432 119.950 -0.160 0.000 2.147 169 F HA -0.278 4.247 4.527 -0.003 0.000 0.301 169 F C 1.708 177.503 175.800 -0.009 0.000 1.084 169 F CA 1.600 59.565 58.000 -0.059 0.000 1.268 169 F CB -0.041 38.943 39.000 -0.026 0.000 1.009 169 F HN 0.035 nan 8.300 nan 0.000 0.486 170 I N -0.325 120.304 120.570 0.099 0.000 2.162 170 I HA -0.296 3.872 4.170 -0.004 0.000 0.238 170 I C 2.699 178.691 176.117 -0.208 0.000 1.076 170 I CA 1.398 62.678 61.300 -0.033 0.000 1.353 170 I CB -0.666 37.426 38.000 0.154 0.000 1.063 170 I HN 0.239 nan 8.210 nan 0.000 0.408 171 S N 0.550 116.233 115.700 -0.027 0.000 2.420 171 S HA -0.226 4.242 4.470 -0.004 0.000 0.237 171 S C 1.958 176.445 174.600 -0.187 0.000 1.023 171 S CA 1.267 59.434 58.200 -0.056 0.000 0.991 171 S CB -0.505 62.755 63.200 0.099 0.000 0.792 171 S HN 0.396 nan 8.310 nan 0.000 0.488 172 M N 0.752 120.214 119.600 -0.230 0.000 2.514 172 M HA 0.194 4.672 4.480 -0.004 0.000 0.258 172 M C 0.858 176.954 176.300 -0.340 0.000 1.119 172 M CA 0.525 55.672 55.300 -0.254 0.000 1.111 172 M CB -0.022 32.440 32.600 -0.231 0.000 1.390 172 M HN 0.346 nan 8.290 nan 0.000 0.475 173 N N -1.377 117.030 118.700 -0.490 0.000 2.143 173 N HA 0.153 4.891 4.740 -0.004 0.000 0.222 173 N C -0.961 174.133 175.510 -0.694 0.000 1.264 173 N CA 0.088 52.794 53.050 -0.574 0.000 0.897 173 N CB 1.241 39.306 38.487 -0.704 0.000 1.092 173 N HN 0.175 nan 8.380 nan 0.000 0.516 174 C N 1.959 120.891 119.300 -0.613 0.000 2.291 174 C HA 0.302 4.760 4.460 -0.004 0.000 0.322 174 C C 1.649 176.429 174.990 -0.350 0.000 1.205 174 C CA -0.927 57.765 59.018 -0.544 0.000 1.495 174 C CB 0.812 28.196 27.740 -0.593 0.000 2.127 174 C HN 0.295 nan 8.230 nan 0.000 0.452 175 K N 1.464 121.703 120.400 -0.267 0.000 2.152 175 K HA -0.199 4.119 4.320 -0.004 0.000 0.206 175 K C 1.015 177.504 176.600 -0.184 0.000 1.048 175 K CA 1.621 57.795 56.287 -0.187 0.000 0.933 175 K CB 0.146 32.562 32.500 -0.141 0.000 0.721 175 K HN 0.631 nan 8.250 nan 0.000 0.447 176 E N 0.764 120.838 120.200 -0.210 0.000 2.463 176 E HA -0.125 4.223 4.350 -0.004 0.000 0.201 176 E C 1.895 178.366 176.600 -0.214 0.000 1.045 176 E CA 1.419 57.710 56.400 -0.183 0.000 0.872 176 E CB -0.259 29.339 29.700 -0.170 0.000 0.797 176 E HN 0.488 nan 8.360 nan 0.000 0.538 177 T N -1.861 112.516 114.554 -0.294 0.000 3.023 177 T HA 0.068 4.416 4.350 -0.004 0.000 0.266 177 T C 1.898 176.475 174.700 -0.206 0.000 1.093 177 T CA 0.720 62.596 62.100 -0.373 0.000 1.129 177 T CB -0.065 68.431 68.868 -0.620 0.000 0.899 177 T HN 0.145 nan 8.240 nan 0.000 0.491 178 A N 1.598 124.330 122.820 -0.146 0.000 2.172 178 A HA 0.190 4.508 4.320 -0.004 0.000 0.216 178 A C 2.253 179.801 177.584 -0.060 0.000 1.154 178 A CA 1.031 53.019 52.037 -0.082 0.000 0.701 178 A CB -0.594 18.363 19.000 -0.071 0.000 0.789 178 A HN 0.540 nan 8.150 nan 0.000 0.465 179 M N -0.419 119.137 119.600 -0.072 0.000 2.558 179 M HA 0.193 4.671 4.480 -0.004 0.000 0.255 179 M C 0.366 176.647 176.300 -0.031 0.000 1.113 179 M CA 0.542 55.814 55.300 -0.047 0.000 1.097 179 M CB -0.951 31.618 32.600 -0.051 0.000 1.426 179 M HN 0.238 nan 8.290 nan 0.000 0.488 180 L N 2.596 123.795 121.223 -0.041 0.000 2.382 180 L HA 0.074 4.412 4.340 -0.004 0.000 0.259 180 L C 0.803 177.680 176.870 0.011 0.000 1.291 180 L CA 0.070 54.905 54.840 -0.009 0.000 1.176 180 L CB -0.495 41.556 42.059 -0.013 0.000 1.373 180 L HN 0.261 nan 8.230 nan 0.000 0.426 181 R N 0.980 121.485 120.500 0.010 0.000 2.613 181 R HA 0.239 4.577 4.340 -0.004 0.000 0.361 181 R C -0.309 175.999 176.300 0.013 0.000 1.072 181 R CA -0.270 55.837 56.100 0.011 0.000 1.089 181 R CB 0.594 30.897 30.300 0.006 0.000 1.343 181 R HN 0.202 nan 8.270 nan 0.000 0.571 182 V N 3.668 123.591 119.914 0.014 0.000 2.432 182 V HA 0.182 4.299 4.120 -0.004 0.000 0.271 182 V C -2.030 174.065 176.094 0.003 0.000 1.046 182 V CA -2.016 60.291 62.300 0.010 0.000 0.945 182 V CB 1.097 32.929 31.823 0.016 0.000 0.992 182 V HN -0.004 nan 8.190 nan 0.000 0.471 183 P HA 0.007 nan 4.420 nan 0.000 0.264 183 P C 0.798 178.099 177.300 0.003 0.000 1.183 183 P CA -0.116 62.989 63.100 0.008 0.000 0.763 183 P CB 0.533 32.235 31.700 0.003 0.000 0.807 184 L N 3.780 125.022 121.223 0.032 0.000 2.010 184 L HA -0.252 4.086 4.340 -0.004 0.000 0.219 184 L C 1.883 178.763 176.870 0.018 0.000 1.077 184 L CA 2.065 56.946 54.840 0.068 0.000 0.773 184 L CB -1.435 40.742 42.059 0.197 0.000 0.892 184 L HN 0.559 nan 8.230 nan 0.000 0.436 185 N N -1.421 117.252 118.700 -0.044 0.000 2.575 185 N HA -0.152 4.586 4.740 -0.004 0.000 0.192 185 N C 1.232 176.649 175.510 -0.155 0.000 1.200 185 N CA 0.290 53.218 53.050 -0.203 0.000 0.897 185 N CB -0.054 38.306 38.487 -0.211 0.000 0.990 185 N HN 0.582 nan 8.380 nan 0.000 0.449 186 Q N -0.211 119.541 119.800 -0.080 0.000 2.246 186 Q HA 0.306 4.644 4.340 -0.004 0.000 0.222 186 Q C 0.009 175.996 176.000 -0.021 0.000 0.851 186 Q CA -0.009 55.764 55.803 -0.050 0.000 0.945 186 Q CB 0.730 29.453 28.738 -0.026 0.000 1.122 186 Q HN 0.399 nan 8.270 nan 0.000 0.508 187 M N 0.593 120.177 119.600 -0.027 0.000 2.409 187 M HA 0.223 4.701 4.480 -0.004 0.000 0.329 187 M C 0.131 176.449 176.300 0.030 0.000 1.180 187 M CA -0.423 54.880 55.300 0.005 0.000 1.053 187 M CB 1.637 34.156 32.600 -0.135 0.000 1.586 187 M HN -0.177 nan 8.290 nan 0.000 0.461 188 T N 2.395 117.024 114.554 0.124 0.000 2.738 188 T HA 0.707 5.055 4.350 -0.004 0.000 0.298 188 T C -0.740 174.100 174.700 0.233 0.000 0.962 188 T CA -0.453 61.730 62.100 0.138 0.000 0.972 188 T CB 0.012 68.947 68.868 0.113 0.000 0.928 188 T HN 0.692 nan 8.240 nan 0.000 0.474 189 I N 3.002 123.724 120.570 0.255 0.000 2.746 189 I HA 0.546 4.714 4.170 -0.004 0.000 0.290 189 I C -0.044 176.295 176.117 0.370 0.000 1.600 189 I CA 0.305 61.757 61.300 0.253 0.000 1.019 189 I CB 1.315 39.345 38.000 0.050 0.000 1.426 189 I HN 1.222 nan 8.210 nan 0.000 0.460 190 G N 3.857 112.777 108.800 0.200 0.000 2.814 190 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.677 190 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.677 190 G C -0.655 174.236 174.900 -0.016 0.000 1.429 190 G CA -0.261 44.846 45.100 0.011 0.000 0.868 190 G HN 0.718 nan 8.290 nan 0.000 0.553 191 T N 0.169 114.585 114.554 -0.231 0.000 2.829 191 T HA 0.560 4.908 4.350 -0.004 0.000 0.282 191 T C 0.205 174.692 174.700 -0.355 0.000 0.990 191 T CA 0.289 62.322 62.100 -0.111 0.000 1.028 191 T CB 1.544 70.388 68.868 -0.040 0.000 0.951 191 T HN 0.599 nan 8.240 nan 0.000 0.460 192 W N 1.637 122.965 121.300 0.048 0.000 2.324 192 W HA 0.363 5.021 4.660 -0.003 0.000 0.316 192 W C 0.733 177.275 176.519 0.038 0.000 0.927 192 W CA -0.485 56.887 57.345 0.044 0.000 1.438 192 W CB 0.586 30.067 29.460 0.035 0.000 1.085 192 W HN 0.792 nan 8.180 nan 0.000 0.532 193 S N -1.071 114.753 115.700 0.207 0.000 2.611 193 S HA 0.342 4.810 4.470 -0.004 0.000 0.268 193 S C -0.298 174.355 174.600 0.090 0.000 1.156 193 S CA -0.732 57.551 58.200 0.138 0.000 0.817 193 S CB 0.832 64.115 63.200 0.137 0.000 1.122 193 S HN 0.152 nan 8.310 nan 0.000 0.466 194 N N 0.017 118.757 118.700 0.066 0.000 2.696 194 N HA -0.123 4.615 4.740 -0.004 0.000 0.256 194 N C -0.836 174.699 175.510 0.040 0.000 1.031 194 N CA 0.706 53.785 53.050 0.047 0.000 0.730 194 N CB -1.295 37.219 38.487 0.046 0.000 0.894 194 N HN 0.585 nan 8.380 nan 0.000 0.544 195 L N 0.312 121.556 121.223 0.035 0.000 2.326 195 L HA 0.552 4.890 4.340 -0.004 0.000 0.278 195 L C 0.942 177.821 176.870 0.016 0.000 1.092 195 L CA -0.685 54.170 54.840 0.025 0.000 0.810 195 L CB 1.044 43.112 42.059 0.016 0.000 1.153 195 L HN 0.226 nan 8.230 nan 0.000 0.439 196 A N 2.493 125.325 122.820 0.020 0.000 2.328 196 A HA 0.623 4.940 4.320 -0.004 0.000 0.284 196 A C 0.123 177.706 177.584 -0.002 0.000 1.160 196 A CA -0.220 51.824 52.037 0.012 0.000 0.818 196 A CB 0.359 19.374 19.000 0.025 0.000 1.087 196 A HN 0.740 nan 8.150 nan 0.000 0.504 197 T N -0.497 114.044 114.554 -0.023 0.000 3.105 197 T HA 0.706 5.054 4.350 -0.004 0.000 0.321 197 T C -0.456 174.211 174.700 -0.055 0.000 1.135 197 T CA 0.032 62.102 62.100 -0.049 0.000 1.053 197 T CB 1.152 69.981 68.868 -0.064 0.000 1.133 197 T HN 1.624 nan 8.240 nan 0.000 0.463 198 A N 2.450 125.231 122.820 -0.064 0.000 2.269 198 A HA 0.959 5.277 4.320 -0.004 0.000 0.327 198 A C 0.543 178.078 177.584 -0.081 0.000 1.112 198 A CA -0.456 51.532 52.037 -0.081 0.000 0.865 198 A CB 0.982 19.920 19.000 -0.104 0.000 1.227 198 A HN 1.706 nan 8.150 nan 0.000 0.498 199 S N -0.012 115.635 115.700 -0.088 0.000 2.704 199 S HA 0.471 4.939 4.470 -0.004 0.000 0.305 199 S C 0.869 175.417 174.600 -0.087 0.000 1.107 199 S CA -0.665 57.489 58.200 -0.078 0.000 0.993 199 S CB 0.909 64.069 63.200 -0.067 0.000 1.110 199 S HN 0.516 nan 8.310 nan 0.000 0.534 200 M N 0.586 120.143 119.600 -0.072 0.000 2.358 200 M HA -0.028 4.450 4.480 -0.004 0.000 0.264 200 M C 1.158 177.407 176.300 -0.084 0.000 1.064 200 M CA 1.403 56.660 55.300 -0.072 0.000 1.093 200 M CB -1.583 30.985 32.600 -0.053 0.000 1.401 200 M HN 0.762 nan 8.290 nan 0.000 0.440 201 E N -0.387 119.764 120.200 -0.082 0.000 2.481 201 E HA 0.025 4.372 4.350 -0.004 0.000 0.195 201 E C 0.205 176.736 176.600 -0.114 0.000 1.047 201 E CA 0.198 56.549 56.400 -0.082 0.000 0.867 201 E CB 0.000 29.662 29.700 -0.063 0.000 0.858 201 E HN 0.306 nan 8.360 nan 0.000 0.513 202 T N 2.234 116.703 114.554 -0.143 0.000 2.901 202 T HA 0.081 4.429 4.350 -0.004 0.000 0.301 202 T C 0.255 174.788 174.700 -0.279 0.000 1.012 202 T CA -0.369 61.613 62.100 -0.197 0.000 1.135 202 T CB 0.605 69.353 68.868 -0.200 0.000 0.936 202 T HN -0.159 nan 8.240 nan 0.000 0.539 203 K N 3.005 123.177 120.400 -0.380 0.000 2.412 203 K HA 0.100 4.418 4.320 -0.004 0.000 0.281 203 K C 1.335 177.530 176.600 -0.674 0.000 1.027 203 K CA -0.137 55.795 56.287 -0.590 0.000 0.989 203 K CB 0.731 32.613 32.500 -1.030 0.000 0.935 203 K HN 0.328 nan 8.250 nan 0.000 0.475 204 V N 3.405 123.011 119.914 -0.513 0.000 2.380 204 V HA -0.314 3.803 4.120 -0.004 0.000 0.251 204 V C 1.950 177.817 176.094 -0.378 0.000 1.063 204 V CA 1.989 64.016 62.300 -0.456 0.000 1.055 204 V CB -0.991 30.663 31.823 -0.281 0.000 0.657 204 V HN 0.801 nan 8.190 nan 0.000 0.455 205 Y N 0.052 120.172 120.300 -0.299 0.000 2.333 205 Y HA -0.139 4.409 4.550 -0.003 0.000 0.290 205 Y C 2.117 177.815 175.900 -0.337 0.000 1.144 205 Y CA 1.250 59.066 58.100 -0.473 0.000 1.228 205 Y CB -0.957 36.815 38.460 -1.147 0.000 0.985 205 Y HN 0.219 nan 8.280 nan 0.000 0.542 206 D N 1.043 121.187 120.400 -0.426 0.000 2.117 206 D HA -0.165 4.473 4.640 -0.004 0.000 0.197 206 D C 2.491 178.705 176.300 -0.144 0.000 0.987 206 D CA 2.061 55.931 54.000 -0.217 0.000 0.829 206 D CB -0.445 40.188 40.800 -0.278 0.000 0.961 206 D HN 0.471 nan 8.370 nan 0.000 0.460 207 V N -0.593 119.203 119.914 -0.198 0.000 2.667 207 V HA -0.139 3.979 4.120 -0.004 0.000 0.252 207 V C 2.159 178.248 176.094 -0.008 0.000 1.065 207 V CA 0.800 63.035 62.300 -0.108 0.000 1.083 207 V CB -0.474 31.248 31.823 -0.168 0.000 0.692 207 V HN -0.082 nan 8.190 nan 0.000 0.468 208 I N 0.734 121.297 120.570 -0.012 0.000 2.163 208 I HA -0.184 3.984 4.170 -0.004 0.000 0.243 208 I C 2.624 178.792 176.117 0.085 0.000 1.085 208 I CA 1.954 63.301 61.300 0.078 0.000 1.347 208 I CB -0.772 37.283 38.000 0.092 0.000 1.044 208 I HN 0.349 nan 8.210 nan 0.000 0.408 209 K N -0.224 120.204 120.400 0.047 0.000 2.020 209 K HA -0.240 4.078 4.320 -0.004 0.000 0.212 209 K C 2.245 178.875 176.600 0.051 0.000 1.050 209 K CA 1.966 58.288 56.287 0.058 0.000 0.929 209 K CB -0.222 32.301 32.500 0.039 0.000 0.714 209 K HN 0.199 nan 8.250 nan 0.000 0.443 210 M N 0.674 120.292 119.600 0.031 0.000 2.080 210 M HA -0.235 4.243 4.480 -0.004 0.000 0.260 210 M C 2.132 178.468 176.300 0.060 0.000 1.068 210 M CA 1.624 56.944 55.300 0.034 0.000 1.109 210 M CB -0.254 32.358 32.600 0.020 0.000 1.342 210 M HN 0.186 nan 8.290 nan 0.000 0.405 211 L N -0.689 120.584 121.223 0.084 0.000 2.012 211 L HA -0.209 4.129 4.340 -0.004 0.000 0.210 211 L C 2.760 179.700 176.870 0.117 0.000 1.073 211 L CA 1.384 56.290 54.840 0.109 0.000 0.748 211 L CB -1.003 41.138 42.059 0.137 0.000 0.891 211 L HN 0.326 nan 8.230 nan 0.000 0.431 212 A N -0.206 122.693 122.820 0.132 0.000 1.898 212 A HA -0.202 4.116 4.320 -0.004 0.000 0.216 212 A C 2.180 179.818 177.584 0.091 0.000 1.181 212 A CA 1.625 53.759 52.037 0.162 0.000 0.620 212 A CB -0.405 18.724 19.000 0.216 0.000 0.819 212 A HN 0.446 nan 8.150 nan 0.000 0.442 213 E N -0.330 119.897 120.200 0.045 0.000 2.072 213 E HA -0.095 4.253 4.350 -0.004 0.000 0.190 213 E C 1.595 178.205 176.600 0.016 0.000 0.982 213 E CA 1.009 57.407 56.400 -0.003 0.000 0.803 213 E CB -0.047 29.650 29.700 -0.005 0.000 0.755 213 E HN 0.491 nan 8.360 nan 0.000 0.453 214 K N 0.687 121.111 120.400 0.040 0.000 2.393 214 K HA 0.011 4.329 4.320 -0.004 0.000 0.193 214 K C 0.334 176.971 176.600 0.062 0.000 1.026 214 K CA 0.018 56.333 56.287 0.046 0.000 1.064 214 K CB 0.068 32.597 32.500 0.048 0.000 0.833 214 K HN -0.005 nan 8.250 nan 0.000 0.521 215 N N 1.920 120.667 118.700 0.078 0.000 2.688 215 N HA -0.184 4.554 4.740 -0.004 0.000 0.258 215 N C -0.802 174.760 175.510 0.087 0.000 1.016 215 N CA 0.584 53.691 53.050 0.095 0.000 0.747 215 N CB -1.559 36.985 38.487 0.094 0.000 0.895 215 N HN 0.452 nan 8.380 nan 0.000 0.543 216 I N -3.241 117.383 120.570 0.090 0.000 2.892 216 I HA 0.562 4.730 4.170 -0.004 0.000 0.306 216 I C 1.188 177.362 176.117 0.095 0.000 1.078 216 I CA -0.456 60.896 61.300 0.087 0.000 1.032 216 I CB 1.910 39.961 38.000 0.085 0.000 1.229 216 I HN 0.066 nan 8.210 nan 0.000 0.435 217 S N 1.865 117.617 115.700 0.087 0.000 2.517 217 S HA 0.670 5.138 4.470 -0.004 0.000 0.214 217 S C 0.526 175.178 174.600 0.087 0.000 0.991 217 S CA 0.243 58.491 58.200 0.080 0.000 0.906 217 S CB 0.022 63.257 63.200 0.059 0.000 0.789 217 S HN 1.167 nan 8.310 nan 0.000 0.513 218 A N 0.202 123.092 122.820 0.117 0.000 2.589 218 A HA 0.692 5.010 4.320 -0.004 0.000 0.296 218 A C -1.485 176.219 177.584 0.200 0.000 1.062 218 A CA -0.588 51.545 52.037 0.160 0.000 0.686 218 A CB 1.561 20.667 19.000 0.176 0.000 1.282 218 A HN 0.355 nan 8.150 nan 0.000 0.404 219 V N 3.664 123.699 119.914 0.201 0.000 2.483 219 V HA 0.564 4.682 4.120 -0.004 0.000 0.297 219 V C -2.282 173.861 176.094 0.082 0.000 1.027 219 V CA -1.615 60.771 62.300 0.144 0.000 0.855 219 V CB 2.208 34.094 31.823 0.106 0.000 0.995 219 V HN 0.826 nan 8.190 nan 0.000 0.424 220 P HA 0.343 nan 4.420 nan 0.000 0.272 220 P C -0.930 176.258 177.300 -0.187 0.000 1.223 220 P CA -0.093 62.795 63.100 -0.353 0.000 0.784 220 P CB 1.243 32.475 31.700 -0.781 0.000 0.923 221 I N 2.173 122.643 120.570 -0.166 0.000 2.389 221 I HA 0.305 4.473 4.170 -0.004 0.000 0.288 221 I C 0.556 176.605 176.117 -0.114 0.000 0.999 221 I CA -0.930 60.309 61.300 -0.103 0.000 1.129 221 I CB 1.840 39.809 38.000 -0.052 0.000 1.288 221 I HN 0.153 nan 8.210 nan 0.000 0.444 222 V N 2.484 122.339 119.914 -0.098 0.000 3.103 222 V HA 0.707 4.825 4.120 -0.004 0.000 0.318 222 V C -0.351 175.707 176.094 -0.061 0.000 1.114 222 V CA -0.674 61.575 62.300 -0.084 0.000 1.020 222 V CB 1.723 33.497 31.823 -0.082 0.000 1.085 222 V HN 0.816 nan 8.190 nan 0.000 0.446 223 N N 0.848 119.519 118.700 -0.048 0.000 2.620 223 N HA 0.286 5.024 4.740 -0.004 0.000 0.307 223 N C 1.344 176.833 175.510 -0.034 0.000 1.316 223 N CA 0.062 53.088 53.050 -0.039 0.000 0.931 223 N CB 0.107 38.576 38.487 -0.031 0.000 1.116 223 N HN 0.854 nan 8.380 nan 0.000 0.573 224 S N -1.407 114.276 115.700 -0.027 0.000 2.406 224 S HA -0.047 4.421 4.470 -0.004 0.000 0.228 224 S C 0.946 175.535 174.600 -0.019 0.000 1.020 224 S CA 0.646 58.832 58.200 -0.023 0.000 0.965 224 S CB -0.583 62.605 63.200 -0.020 0.000 0.798 224 S HN 0.583 nan 8.310 nan 0.000 0.488 225 E N 0.424 120.614 120.200 -0.017 0.000 2.502 225 E HA 0.244 4.592 4.350 -0.004 0.000 0.194 225 E C 1.207 177.800 176.600 -0.013 0.000 1.062 225 E CA 0.244 56.637 56.400 -0.012 0.000 0.867 225 E CB -0.157 29.537 29.700 -0.010 0.000 0.888 225 E HN 0.757 nan 8.360 nan 0.000 0.510 226 G N 1.790 110.578 108.800 -0.020 0.000 2.175 226 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.244 226 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.244 226 G C 0.564 175.447 174.900 -0.028 0.000 0.982 226 G CA 0.538 45.624 45.100 -0.022 0.000 0.641 226 G HN 0.369 nan 8.290 nan 0.000 0.527 227 T N 0.454 114.991 114.554 -0.027 0.000 2.897 227 T HA 0.550 4.898 4.350 -0.004 0.000 0.294 227 T C 0.628 175.299 174.700 -0.047 0.000 1.004 227 T CA -0.585 61.498 62.100 -0.028 0.000 1.106 227 T CB 0.948 69.807 68.868 -0.016 0.000 0.949 227 T HN 0.562 nan 8.240 nan 0.000 0.520 228 L N 6.218 127.408 121.223 -0.055 0.000 2.361 228 L HA 0.259 4.597 4.340 -0.004 0.000 0.278 228 L C 0.582 177.414 176.870 -0.063 0.000 1.113 228 L CA -0.241 54.544 54.840 -0.091 0.000 0.849 228 L CB 0.458 42.457 42.059 -0.100 0.000 1.155 228 L HN 0.882 nan 8.230 nan 0.000 0.452 229 L N 4.524 125.706 121.223 -0.070 0.000 2.347 229 L HA 0.231 4.569 4.340 -0.004 0.000 0.196 229 L C 0.821 177.677 176.870 -0.025 0.000 1.072 229 L CA 0.214 55.030 54.840 -0.040 0.000 0.817 229 L CB -0.001 42.034 42.059 -0.040 0.000 1.029 229 L HN 0.647 nan 8.230 nan 0.000 0.478 230 N N -1.723 116.955 118.700 -0.036 0.000 3.449 230 N HA 0.375 5.113 4.740 -0.004 0.000 0.312 230 N C -1.814 173.705 175.510 0.015 0.000 1.582 230 N CA -0.258 52.798 53.050 0.010 0.000 0.850 230 N CB 2.475 40.959 38.487 -0.006 0.000 1.822 230 N HN -0.219 nan 8.380 nan 0.000 0.577 231 V N 1.381 121.352 119.914 0.095 0.000 2.733 231 V HA 0.496 4.614 4.120 -0.004 0.000 0.306 231 V C -1.686 174.484 176.094 0.127 0.000 1.084 231 V CA -0.538 61.853 62.300 0.152 0.000 0.905 231 V CB 1.367 33.397 31.823 0.345 0.000 1.010 231 V HN 0.649 nan 8.190 nan 0.000 0.424 232 Y N 6.205 126.524 120.300 0.032 0.000 2.328 232 Y HA 0.666 5.214 4.550 -0.004 0.000 0.337 232 Y C 0.277 176.214 175.900 0.061 0.000 1.008 232 Y CA -0.153 57.955 58.100 0.013 0.000 1.129 232 Y CB 1.231 39.679 38.460 -0.020 0.000 1.185 232 Y HN 0.769 nan 8.280 nan 0.000 0.476 233 E N 1.252 121.272 120.200 -0.299 0.000 2.369 233 E HA 0.293 4.641 4.350 -0.004 0.000 0.270 233 E C 0.087 176.602 176.600 -0.141 0.000 0.909 233 E CA -0.520 55.831 56.400 -0.082 0.000 0.775 233 E CB 1.686 31.379 29.700 -0.011 0.000 1.270 233 E HN 0.560 nan 8.360 nan 0.000 0.445 234 S N 0.626 116.329 115.700 0.004 0.000 2.462 234 S HA -0.190 4.278 4.470 -0.004 0.000 0.243 234 S C 1.790 176.377 174.600 -0.022 0.000 1.003 234 S CA 1.292 59.514 58.200 0.037 0.000 0.970 234 S CB -0.877 62.371 63.200 0.081 0.000 0.762 234 S HN 0.594 nan 8.310 nan 0.000 0.510 235 V N -1.313 118.559 119.914 -0.069 0.000 3.235 235 V HA 0.075 4.193 4.120 -0.004 0.000 0.259 235 V C 1.644 177.676 176.094 -0.102 0.000 1.133 235 V CA 1.108 63.358 62.300 -0.083 0.000 1.128 235 V CB -0.596 31.188 31.823 -0.065 0.000 0.757 235 V HN 0.182 nan 8.190 nan 0.000 0.469 236 D N 1.091 121.391 120.400 -0.166 0.000 2.219 236 D HA -0.078 4.560 4.640 -0.004 0.000 0.205 236 D C 2.268 178.518 176.300 -0.083 0.000 0.970 236 D CA 1.383 55.282 54.000 -0.169 0.000 0.851 236 D CB 0.180 40.597 40.800 -0.639 0.000 0.943 236 D HN 0.456 nan 8.370 nan 0.000 0.488 237 V N 1.531 121.406 119.914 -0.065 0.000 2.324 237 V HA -0.280 3.837 4.120 -0.004 0.000 0.250 237 V C 2.535 178.585 176.094 -0.074 0.000 1.060 237 V CA 1.432 63.750 62.300 0.030 0.000 1.042 237 V CB -0.435 31.441 31.823 0.089 0.000 0.650 237 V HN 0.246 nan 8.190 nan 0.000 0.450 238 M N -0.567 118.918 119.600 -0.192 0.000 2.080 238 M HA -0.264 4.214 4.480 -0.004 0.000 0.260 238 M C 2.189 178.319 176.300 -0.284 0.000 1.068 238 M CA 2.244 57.355 55.300 -0.315 0.000 1.109 238 M CB -0.400 31.951 32.600 -0.414 0.000 1.342 238 M HN 0.466 nan 8.290 nan 0.000 0.405 239 H N -0.519 118.497 119.070 -0.091 0.000 2.421 239 H HA -0.155 4.399 4.556 -0.003 0.000 0.298 239 H C 1.750 177.035 175.328 -0.070 0.000 1.087 239 H CA 1.459 57.461 56.048 -0.076 0.000 1.330 239 H CB 0.004 29.721 29.762 -0.075 0.000 1.388 239 H HN 0.266 nan 8.280 nan 0.000 0.526 240 L N 0.549 121.790 121.223 0.031 0.000 2.109 240 L HA -0.058 4.280 4.340 -0.004 0.000 0.207 240 L C 1.954 178.769 176.870 -0.092 0.000 1.086 240 L CA 1.413 56.256 54.840 0.004 0.000 0.760 240 L CB -0.238 41.855 42.059 0.057 0.000 0.910 240 L HN 0.449 nan 8.230 nan 0.000 0.437 241 I N -3.651 116.825 120.570 -0.156 0.000 3.941 241 I HA 0.009 4.177 4.170 -0.004 0.000 0.321 241 I C 1.897 177.867 176.117 -0.244 0.000 1.284 241 I CA 0.210 61.331 61.300 -0.299 0.000 1.226 241 I CB -0.623 37.172 38.000 -0.342 0.000 1.045 241 I HN 0.312 nan 8.210 nan 0.000 0.420 242 Q N 2.660 122.359 119.800 -0.169 0.000 2.528 242 Q HA -0.223 4.115 4.340 -0.004 0.000 0.217 242 Q C 0.391 176.343 176.000 -0.080 0.000 0.988 242 Q CA 2.171 57.903 55.803 -0.118 0.000 0.900 242 Q CB -0.811 27.873 28.738 -0.090 0.000 0.947 242 Q HN 0.793 nan 8.270 nan 0.000 0.502 243 D N -1.660 118.682 120.400 -0.098 0.000 2.433 243 D HA 0.235 4.873 4.640 -0.004 0.000 0.211 243 D C 0.853 177.110 176.300 -0.071 0.000 1.114 243 D CA 0.212 54.173 54.000 -0.066 0.000 0.837 243 D CB 0.530 41.297 40.800 -0.054 0.000 0.984 243 D HN 0.287 nan 8.370 nan 0.000 0.505 244 G N 0.951 109.676 108.800 -0.125 0.000 2.160 244 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.251 244 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.251 244 G C -0.385 174.458 174.900 -0.095 0.000 1.008 244 G CA 0.165 45.224 45.100 -0.069 0.000 0.724 244 G HN 0.469 nan 8.290 nan 0.000 0.514 245 D N -0.583 119.673 120.400 -0.239 0.000 2.477 245 D HA 0.518 5.156 4.640 -0.004 0.000 0.239 245 D C 1.036 177.223 176.300 -0.187 0.000 1.102 245 D CA -0.982 52.948 54.000 -0.116 0.000 0.901 245 D CB 0.016 40.785 40.800 -0.053 0.000 1.026 245 D HN 0.222 nan 8.370 nan 0.000 0.515 246 Y N 0.924 121.254 120.300 0.050 0.000 2.516 246 Y HA -0.080 4.469 4.550 -0.003 0.000 0.291 246 Y C 2.537 178.494 175.900 0.095 0.000 1.131 246 Y CA 0.724 58.868 58.100 0.074 0.000 1.281 246 Y CB -0.062 38.427 38.460 0.048 0.000 1.013 246 Y HN 0.369 nan 8.280 nan 0.000 0.554 247 S N -0.631 115.177 115.700 0.179 0.000 2.547 247 S HA -0.140 4.328 4.470 -0.004 0.000 0.235 247 S C 1.477 176.151 174.600 0.124 0.000 0.980 247 S CA 0.939 59.225 58.200 0.143 0.000 0.941 247 S CB -0.345 62.915 63.200 0.100 0.000 0.763 247 S HN 0.383 nan 8.310 nan 0.000 0.532 248 N N 1.635 120.389 118.700 0.090 0.000 2.512 248 N HA 0.186 4.924 4.740 -0.004 0.000 0.183 248 N C 1.265 176.843 175.510 0.112 0.000 1.073 248 N CA 0.490 53.583 53.050 0.071 0.000 0.911 248 N CB -0.514 37.987 38.487 0.022 0.000 0.964 248 N HN 0.469 nan 8.380 nan 0.000 0.447 249 L N 0.009 121.344 121.223 0.186 0.000 2.362 249 L HA -0.071 4.267 4.340 -0.004 0.000 0.219 249 L C 0.761 177.828 176.870 0.329 0.000 1.134 249 L CA 0.789 55.785 54.840 0.259 0.000 0.807 249 L CB -0.040 42.258 42.059 0.399 0.000 0.927 249 L HN -0.069 nan 8.230 nan 0.000 0.447 250 D N -0.445 120.133 120.400 0.297 0.000 2.339 250 D HA 0.168 4.806 4.640 -0.004 0.000 0.217 250 D C 0.767 177.151 176.300 0.140 0.000 1.050 250 D CA 0.187 54.377 54.000 0.317 0.000 0.856 250 D CB 0.241 41.194 40.800 0.254 0.000 0.922 250 D HN 0.145 nan 8.370 nan 0.000 0.518 251 L N 0.781 122.046 121.223 0.071 0.000 2.464 251 L HA 0.110 4.448 4.340 -0.004 0.000 0.264 251 L C 1.059 177.887 176.870 -0.070 0.000 1.199 251 L CA -0.312 54.532 54.840 0.007 0.000 0.818 251 L CB 0.593 42.656 42.059 0.006 0.000 1.102 251 L HN -0.057 nan 8.230 nan 0.000 0.473 252 S N 0.114 115.766 115.700 -0.080 0.000 2.601 252 S HA 0.178 4.646 4.470 -0.004 0.000 0.271 252 S C 1.146 175.657 174.600 -0.148 0.000 1.305 252 S CA -1.008 57.113 58.200 -0.132 0.000 1.022 252 S CB 1.513 64.655 63.200 -0.095 0.000 0.940 252 S HN 0.343 nan 8.310 nan 0.000 0.525 253 V N 2.803 122.591 119.914 -0.209 0.000 2.317 253 V HA -0.212 3.906 4.120 -0.004 0.000 0.251 253 V C 2.703 178.747 176.094 -0.084 0.000 1.065 253 V CA 2.525 64.697 62.300 -0.213 0.000 1.049 253 V CB -1.899 29.788 31.823 -0.228 0.000 0.651 253 V HN 1.085 nan 8.190 nan 0.000 0.450 254 G N -0.127 108.629 108.800 -0.074 0.000 2.545 254 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.217 254 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.217 254 G C 1.371 176.251 174.900 -0.033 0.000 1.218 254 G CA 1.045 46.117 45.100 -0.047 0.000 0.787 254 G HN 0.605 nan 8.290 nan 0.000 0.571 255 E N 0.795 120.974 120.200 -0.034 0.000 2.160 255 E HA -0.071 4.277 4.350 -0.004 0.000 0.195 255 E C 2.827 179.421 176.600 -0.010 0.000 0.991 255 E CA 0.715 57.102 56.400 -0.022 0.000 0.810 255 E CB -0.197 29.492 29.700 -0.018 0.000 0.742 255 E HN 0.439 nan 8.360 nan 0.000 0.466 256 A N 1.269 124.089 122.820 0.000 0.000 1.872 256 A HA -0.131 4.187 4.320 -0.004 0.000 0.214 256 A C 2.115 179.725 177.584 0.043 0.000 1.187 256 A CA 0.815 52.880 52.037 0.046 0.000 0.614 256 A CB -0.425 18.634 19.000 0.098 0.000 0.826 256 A HN 0.107 nan 8.150 nan 0.000 0.442 257 L N 0.069 121.314 121.223 0.038 0.000 2.129 257 L HA -0.128 4.209 4.340 -0.004 0.000 0.212 257 L C 2.240 179.066 176.870 -0.073 0.000 1.087 257 L CA 1.290 56.113 54.840 -0.028 0.000 0.757 257 L CB -0.851 41.190 42.059 -0.030 0.000 0.896 257 L HN 0.380 nan 8.230 nan 0.000 0.434 258 L N -1.111 120.083 121.223 -0.049 0.000 2.549 258 L HA -0.206 4.132 4.340 -0.004 0.000 0.230 258 L C 1.648 178.483 176.870 -0.059 0.000 1.162 258 L CA 0.921 55.730 54.840 -0.053 0.000 0.834 258 L CB -0.382 41.656 42.059 -0.036 0.000 0.947 258 L HN 0.312 nan 8.230 nan 0.000 0.452 259 K N -0.418 119.945 120.400 -0.061 0.000 2.358 259 K HA 0.075 4.393 4.320 -0.004 0.000 0.200 259 K C 0.620 177.149 176.600 -0.119 0.000 1.030 259 K CA -0.289 55.959 56.287 -0.064 0.000 1.097 259 K CB 0.435 32.917 32.500 -0.030 0.000 0.862 259 K HN 0.035 nan 8.250 nan 0.000 0.534 260 R N 2.926 123.326 120.500 -0.166 0.000 2.401 260 R HA 0.068 4.406 4.340 -0.004 0.000 0.299 260 R C -2.229 173.923 176.300 -0.246 0.000 1.064 260 R CA -1.220 54.716 56.100 -0.274 0.000 1.000 260 R CB 0.340 30.427 30.300 -0.355 0.000 0.973 260 R HN -0.095 nan 8.270 nan 0.000 0.438 261 P HA 0.079 nan 4.420 nan 0.000 0.275 261 P C -0.525 176.706 177.300 -0.115 0.000 1.228 261 P CA -0.227 62.756 63.100 -0.196 0.000 0.786 261 P CB 1.445 33.005 31.700 -0.233 0.000 0.927 262 A N 2.264 125.055 122.820 -0.049 0.000 2.239 262 A HA -0.140 4.178 4.320 -0.004 0.000 0.209 262 A C 1.718 179.332 177.584 0.050 0.000 1.171 262 A CA 0.739 52.781 52.037 0.007 0.000 0.768 262 A CB -1.311 17.692 19.000 0.005 0.000 0.790 262 A HN 0.610 nan 8.150 nan 0.000 0.478 263 N N -0.469 118.249 118.700 0.031 0.000 2.666 263 N HA -0.086 4.652 4.740 -0.004 0.000 0.194 263 N C 0.013 175.596 175.510 0.122 0.000 1.220 263 N CA 0.025 53.109 53.050 0.056 0.000 0.928 263 N CB -0.702 37.806 38.487 0.035 0.000 0.997 263 N HN 0.364 nan 8.380 nan 0.000 0.447 264 F N 0.691 120.610 119.950 -0.052 0.000 2.506 264 F HA 0.095 4.619 4.527 -0.004 0.000 0.351 264 F C 1.278 177.068 175.800 -0.016 0.000 1.136 264 F CA -0.485 57.488 58.000 -0.045 0.000 1.298 264 F CB 0.659 39.622 39.000 -0.062 0.000 1.145 264 F HN 0.056 nan 8.300 nan 0.000 0.593 265 D N 2.850 122.906 120.400 -0.574 0.000 2.347 265 D HA 0.171 4.809 4.640 -0.004 0.000 0.213 265 D C 1.011 176.938 176.300 -0.622 0.000 0.985 265 D CA 1.283 55.005 54.000 -0.465 0.000 0.879 265 D CB -0.189 40.472 40.800 -0.232 0.000 0.919 265 D HN 0.778 nan 8.370 nan 0.000 0.526 266 G N 0.125 108.093 108.800 -1.386 0.000 2.690 266 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.686 266 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.686 266 G C -0.495 173.971 174.900 -0.722 0.000 1.277 266 G CA -0.653 43.949 45.100 -0.830 0.000 0.799 266 G HN 0.071 nan 8.290 nan 0.000 0.613 267 V N 2.329 122.022 119.914 -0.370 0.000 2.406 267 V HA 0.531 4.649 4.120 -0.004 0.000 0.272 267 V C 0.281 176.177 176.094 -0.331 0.000 1.043 267 V CA -0.482 61.727 62.300 -0.152 0.000 0.915 267 V CB 1.094 32.998 31.823 0.135 0.000 0.988 267 V HN 0.765 nan 8.190 nan 0.000 0.466 268 H N 1.913 120.983 119.070 -0.000 0.000 2.457 268 H HA 0.712 5.265 4.556 -0.004 0.000 0.335 268 H C 0.415 175.746 175.328 0.004 0.000 1.115 268 H CA -0.415 55.620 56.048 -0.023 0.000 1.219 268 H CB 1.589 31.303 29.762 -0.081 0.000 1.471 268 H HN 0.786 nan 8.280 nan 0.000 0.491 269 T N -0.447 114.182 114.554 0.125 0.000 2.907 269 T HA 0.747 5.095 4.350 -0.004 0.000 0.290 269 T C -0.140 174.603 174.700 0.071 0.000 1.066 269 T CA -0.766 61.398 62.100 0.106 0.000 1.012 269 T CB 0.987 69.927 68.868 0.119 0.000 1.184 269 T HN 0.924 nan 8.240 nan 0.000 0.522 270 C N -0.299 119.037 119.300 0.061 0.000 3.336 270 C HA 0.852 5.310 4.460 -0.004 0.000 0.339 270 C C -0.773 174.259 174.990 0.070 0.000 1.468 270 C CA -1.309 57.742 59.018 0.054 0.000 1.287 270 C CB 0.753 28.514 27.740 0.036 0.000 1.682 270 C HN 1.177 nan 8.230 nan 0.000 0.451 271 R N 0.291 120.836 120.500 0.075 0.000 2.598 271 R HA 0.605 4.943 4.340 -0.004 0.000 0.279 271 R C 0.999 177.375 176.300 0.127 0.000 0.984 271 R CA 0.063 56.219 56.100 0.093 0.000 0.999 271 R CB 1.571 31.915 30.300 0.072 0.000 1.114 271 R HN 0.975 nan 8.270 nan 0.000 0.493 272 A N 0.750 123.676 122.820 0.178 0.000 2.186 272 A HA -0.134 4.184 4.320 -0.004 0.000 0.219 272 A C 1.612 179.276 177.584 0.132 0.000 1.159 272 A CA 1.872 54.059 52.037 0.251 0.000 0.680 272 A CB -0.540 18.611 19.000 0.252 0.000 0.787 272 A HN 0.835 nan 8.150 nan 0.000 0.467 273 T N -3.532 111.075 114.554 0.089 0.000 3.069 273 T HA 0.154 4.502 4.350 -0.004 0.000 0.252 273 T C 0.097 174.826 174.700 0.049 0.000 1.053 273 T CA -0.164 61.968 62.100 0.053 0.000 0.964 273 T CB -0.089 68.802 68.868 0.038 0.000 1.005 273 T HN 0.185 nan 8.240 nan 0.000 0.532 274 D N 2.594 123.030 120.400 0.061 0.000 2.393 274 D HA 0.338 4.976 4.640 -0.004 0.000 0.246 274 D C 0.795 177.121 176.300 0.043 0.000 1.275 274 D CA -0.156 53.873 54.000 0.048 0.000 0.979 274 D CB 0.728 41.556 40.800 0.047 0.000 1.101 274 D HN 0.535 nan 8.370 nan 0.000 0.505 275 R N -0.571 119.950 120.500 0.035 0.000 2.831 275 R HA 0.297 4.635 4.340 -0.004 0.000 0.266 275 R C 0.448 176.775 176.300 0.045 0.000 1.051 275 R CA -0.776 55.342 56.100 0.031 0.000 0.943 275 R CB 0.234 30.550 30.300 0.027 0.000 1.228 275 R HN 0.167 nan 8.270 nan 0.000 0.467 276 L N 1.234 122.496 121.223 0.064 0.000 2.141 276 L HA -0.139 4.198 4.340 -0.004 0.000 0.209 276 L C 1.817 178.823 176.870 0.226 0.000 1.094 276 L CA 2.474 57.408 54.840 0.156 0.000 0.763 276 L CB -1.367 40.824 42.059 0.221 0.000 0.908 276 L HN 0.801 nan 8.230 nan 0.000 0.437 277 D N -0.852 119.621 120.400 0.121 0.000 2.149 277 D HA -0.163 4.475 4.640 -0.004 0.000 0.198 277 D C 2.073 178.427 176.300 0.089 0.000 0.990 277 D CA 1.298 55.349 54.000 0.085 0.000 0.839 277 D CB -0.652 40.159 40.800 0.019 0.000 0.948 277 D HN 0.216 nan 8.370 nan 0.000 0.460 278 G N 0.970 109.810 108.800 0.067 0.000 2.404 278 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.215 278 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.215 278 G C 1.667 176.589 174.900 0.037 0.000 1.174 278 G CA 1.088 46.216 45.100 0.048 0.000 0.780 278 G HN 0.467 nan 8.290 nan 0.000 0.537 279 I N -1.840 118.745 120.570 0.026 0.000 2.226 279 I HA 0.034 4.201 4.170 -0.004 0.000 0.245 279 I C 2.344 178.397 176.117 -0.107 0.000 1.100 279 I CA 1.394 62.662 61.300 -0.054 0.000 1.374 279 I CB -0.353 37.589 38.000 -0.098 0.000 1.057 279 I HN 0.072 nan 8.210 nan 0.000 0.413 280 F N 1.997 121.899 119.950 -0.080 0.000 2.269 280 F HA -0.171 4.354 4.527 -0.003 0.000 0.301 280 F C 2.168 177.874 175.800 -0.157 0.000 1.082 280 F CA 1.855 59.790 58.000 -0.109 0.000 1.360 280 F CB -0.446 38.494 39.000 -0.100 0.000 1.041 280 F HN 0.444 nan 8.300 nan 0.000 0.512 281 D N -0.462 119.959 120.400 0.036 0.000 2.289 281 D HA -0.064 4.574 4.640 -0.004 0.000 0.207 281 D C 1.954 178.132 176.300 -0.204 0.000 0.966 281 D CA 1.022 54.950 54.000 -0.120 0.000 0.868 281 D CB -0.441 40.337 40.800 -0.036 0.000 0.943 281 D HN 0.132 nan 8.370 nan 0.000 0.514 282 A N 1.473 124.242 122.820 -0.086 0.000 1.855 282 A HA -0.043 4.275 4.320 -0.004 0.000 0.215 282 A C 2.433 179.950 177.584 -0.112 0.000 1.191 282 A CA 1.554 53.554 52.037 -0.061 0.000 0.613 282 A CB -1.128 17.832 19.000 -0.066 0.000 0.829 282 A HN 0.497 nan 8.150 nan 0.000 0.442 283 I N -1.710 118.771 120.570 -0.148 0.000 2.700 283 I HA -0.172 3.996 4.170 -0.004 0.000 0.261 283 I C 1.935 178.003 176.117 -0.083 0.000 1.219 283 I CA 2.247 63.491 61.300 -0.093 0.000 1.463 283 I CB -0.207 37.713 38.000 -0.133 0.000 1.092 283 I HN 0.311 nan 8.210 nan 0.000 0.452 284 K N -0.097 120.178 120.400 -0.208 0.000 2.283 284 K HA -0.151 4.167 4.320 -0.004 0.000 0.202 284 K C 1.292 177.775 176.600 -0.196 0.000 1.048 284 K CA 1.223 57.334 56.287 -0.293 0.000 0.948 284 K CB 0.012 32.190 32.500 -0.538 0.000 0.742 284 K HN 0.556 nan 8.250 nan 0.000 0.458 285 H N -1.952 117.123 119.070 0.007 0.000 3.440 285 H HA 0.329 4.882 4.556 -0.004 0.000 0.259 285 H C -0.073 175.260 175.328 0.008 0.000 1.120 285 H CA -0.141 55.911 56.048 0.007 0.000 1.191 285 H CB 1.123 30.886 29.762 0.001 0.000 1.537 285 H HN -0.061 nan 8.280 nan 0.000 0.547 286 S N -0.359 115.398 115.700 0.094 0.000 2.720 286 S HA 0.473 4.941 4.470 -0.004 0.000 0.287 286 S C -0.088 174.473 174.600 -0.066 0.000 1.168 286 S CA -0.810 57.399 58.200 0.014 0.000 0.832 286 S CB 2.666 65.849 63.200 -0.028 0.000 1.166 286 S HN 0.092 nan 8.310 nan 0.000 0.493 287 R N 1.666 122.049 120.500 -0.196 0.000 3.301 287 R HA 0.429 4.767 4.340 -0.004 0.000 0.286 287 R C -1.179 174.773 176.300 -0.579 0.000 1.386 287 R CA -0.088 55.730 56.100 -0.471 0.000 1.607 287 R CB -0.163 29.928 30.300 -0.348 0.000 1.305 287 R HN 0.379 nan 8.270 nan 0.000 0.637 288 V N 3.055 122.582 119.914 -0.646 0.000 2.585 288 V HA -0.042 4.075 4.120 -0.004 0.000 0.296 288 V C 1.231 176.992 176.094 -0.555 0.000 1.035 288 V CA 0.285 62.160 62.300 -0.708 0.000 1.084 288 V CB 0.999 32.474 31.823 -0.579 0.000 0.953 288 V HN 0.686 nan 8.190 nan 0.000 0.483 289 H N 5.050 123.957 119.070 -0.272 0.000 2.639 289 H HA 0.246 4.800 4.556 -0.003 0.000 0.267 289 H C 0.822 176.041 175.328 -0.181 0.000 0.958 289 H CA 0.371 56.303 56.048 -0.194 0.000 1.221 289 H CB 0.858 30.528 29.762 -0.153 0.000 1.446 289 H HN 0.714 nan 8.280 nan 0.000 0.512 290 R N -0.374 120.039 120.500 -0.144 0.000 2.753 290 R HA 0.345 4.682 4.340 -0.004 0.000 0.272 290 R C -2.131 173.967 176.300 -0.338 0.000 1.034 290 R CA -0.808 55.132 56.100 -0.268 0.000 0.869 290 R CB 0.970 31.047 30.300 -0.372 0.000 1.264 290 R HN -0.163 nan 8.270 nan 0.000 0.481 291 L N 1.590 122.603 121.223 -0.350 0.000 2.322 291 L HA 0.517 4.855 4.340 -0.004 0.000 0.281 291 L C -0.795 175.836 176.870 -0.399 0.000 1.014 291 L CA -0.361 54.310 54.840 -0.281 0.000 0.815 291 L CB 1.262 43.233 42.059 -0.147 0.000 1.247 291 L HN 0.470 nan 8.230 nan 0.000 0.421 292 F N 2.232 122.164 119.950 -0.030 0.000 2.411 292 F HA 0.380 4.904 4.527 -0.004 0.000 0.355 292 F C 0.279 176.038 175.800 -0.069 0.000 1.117 292 F CA -0.926 57.037 58.000 -0.063 0.000 1.139 292 F CB 1.142 40.122 39.000 -0.033 0.000 1.120 292 F HN 0.068 nan 8.300 nan 0.000 0.493 293 V N 5.489 125.431 119.914 0.047 0.000 2.455 293 V HA 0.315 4.433 4.120 -0.004 0.000 0.273 293 V C 0.091 176.227 176.094 0.070 0.000 1.045 293 V CA -0.472 61.833 62.300 0.008 0.000 0.976 293 V CB 0.614 32.345 31.823 -0.153 0.000 0.993 293 V HN 0.593 nan 8.190 nan 0.000 0.475 294 V N 1.828 121.797 119.914 0.091 0.000 3.113 294 V HA 0.815 4.933 4.120 -0.004 0.000 0.316 294 V C -0.375 175.771 176.094 0.087 0.000 1.125 294 V CA -0.952 61.397 62.300 0.082 0.000 1.026 294 V CB 2.152 34.014 31.823 0.066 0.000 1.080 294 V HN 0.754 nan 8.190 nan 0.000 0.444 295 D N 0.183 120.626 120.400 0.072 0.000 2.511 295 D HA 0.276 4.914 4.640 -0.004 0.000 0.276 295 D C 0.872 177.201 176.300 0.049 0.000 1.220 295 D CA -0.119 53.920 54.000 0.066 0.000 1.077 295 D CB 0.560 41.395 40.800 0.059 0.000 1.126 295 D HN 0.563 nan 8.370 nan 0.000 0.583 296 E N -0.165 120.059 120.200 0.041 0.000 2.132 296 E HA -0.235 4.113 4.350 -0.004 0.000 0.218 296 E C 0.673 177.289 176.600 0.027 0.000 1.058 296 E CA 1.939 58.358 56.400 0.032 0.000 0.882 296 E CB -0.469 29.247 29.700 0.026 0.000 0.774 296 E HN 0.472 nan 8.360 nan 0.000 0.467 297 N N 0.551 119.265 118.700 0.024 0.000 2.451 297 N HA 0.144 4.882 4.740 -0.004 0.000 0.264 297 N C -0.155 175.365 175.510 0.016 0.000 1.167 297 N CA -0.011 53.050 53.050 0.018 0.000 0.898 297 N CB 0.604 39.100 38.487 0.014 0.000 1.176 297 N HN 0.097 nan 8.380 nan 0.000 0.507 298 L N -0.545 120.691 121.223 0.022 0.000 3.737 298 L HA -0.272 4.066 4.340 -0.004 0.000 0.418 298 L C 0.013 176.889 176.870 0.009 0.000 1.216 298 L CA 1.023 55.874 54.840 0.019 0.000 0.915 298 L CB -0.872 41.194 42.059 0.011 0.000 1.834 298 L HN 0.234 nan 8.230 nan 0.000 0.943 299 K N 0.697 121.107 120.400 0.017 0.000 2.276 299 K HA 0.290 4.608 4.320 -0.004 0.000 0.283 299 K C 0.060 176.671 176.600 0.018 0.000 1.044 299 K CA -0.894 55.400 56.287 0.012 0.000 0.944 299 K CB 1.415 33.928 32.500 0.021 0.000 1.012 299 K HN -0.011 nan 8.250 nan 0.000 0.472 300 L N 3.372 124.590 121.223 -0.007 0.000 2.499 300 L HA -0.050 4.288 4.340 -0.004 0.000 0.273 300 L C 0.873 177.763 176.870 0.033 0.000 1.195 300 L CA 1.316 56.150 54.840 -0.010 0.000 0.882 300 L CB 0.276 42.294 42.059 -0.068 0.000 1.133 300 L HN 0.754 nan 8.230 nan 0.000 0.483 301 E N 2.187 122.422 120.200 0.057 0.000 2.441 301 E HA 0.335 4.683 4.350 -0.004 0.000 0.207 301 E C 0.227 176.883 176.600 0.093 0.000 0.803 301 E CA 0.306 56.786 56.400 0.135 0.000 1.240 301 E CB 0.965 30.804 29.700 0.232 0.000 1.233 301 E HN 0.796 nan 8.360 nan 0.000 0.590 302 G N 0.407 109.131 108.800 -0.128 0.000 2.606 302 G HA2 0.617 4.575 3.960 -0.004 0.000 0.300 302 G HA3 0.617 4.575 3.960 -0.004 0.000 0.300 302 G C -1.852 172.860 174.900 -0.314 0.000 1.360 302 G CA -0.653 44.163 45.100 -0.474 0.000 0.783 302 G HN -0.029 nan 8.290 nan 0.000 0.484 303 I N -0.419 119.900 120.570 -0.418 0.000 2.619 303 I HA 0.482 4.650 4.170 -0.004 0.000 0.292 303 I C -1.282 174.643 176.117 -0.319 0.000 1.100 303 I CA -0.540 60.637 61.300 -0.206 0.000 1.043 303 I CB 2.495 40.476 38.000 -0.031 0.000 1.239 303 I HN 0.336 nan 8.210 nan 0.000 0.420 304 L N 6.494 127.555 121.223 -0.270 0.000 2.384 304 L HA 0.502 4.840 4.340 -0.004 0.000 0.261 304 L C 0.248 177.010 176.870 -0.180 0.000 1.024 304 L CA -0.050 54.669 54.840 -0.202 0.000 0.899 304 L CB 0.884 42.839 42.059 -0.173 0.000 1.243 304 L HN 0.677 nan 8.230 nan 0.000 0.449 305 S N 3.456 119.081 115.700 -0.124 0.000 2.600 305 S HA 0.220 4.688 4.470 -0.004 0.000 0.265 305 S C 1.475 176.033 174.600 -0.071 0.000 1.325 305 S CA -0.437 57.708 58.200 -0.092 0.000 1.002 305 S CB 0.648 63.829 63.200 -0.032 0.000 0.921 305 S HN 0.617 nan 8.310 nan 0.000 0.554 306 L N 1.550 122.739 121.223 -0.056 0.000 2.042 306 L HA -0.103 4.235 4.340 -0.004 0.000 0.210 306 L C 3.088 179.956 176.870 -0.004 0.000 1.076 306 L CA 1.713 56.524 54.840 -0.048 0.000 0.749 306 L CB -1.304 40.740 42.059 -0.025 0.000 0.893 306 L HN 0.937 nan 8.230 nan 0.000 0.432 307 A N -0.194 122.642 122.820 0.027 0.000 1.972 307 A HA -0.216 4.102 4.320 -0.004 0.000 0.219 307 A C 1.891 179.525 177.584 0.084 0.000 1.169 307 A CA 1.784 53.857 52.037 0.061 0.000 0.635 307 A CB -0.436 18.607 19.000 0.070 0.000 0.810 307 A HN 0.364 nan 8.150 nan 0.000 0.446 308 D N 0.364 120.802 120.400 0.063 0.000 2.087 308 D HA -0.167 4.471 4.640 -0.004 0.000 0.192 308 D C 1.929 178.309 176.300 0.134 0.000 0.993 308 D CA 1.571 55.626 54.000 0.093 0.000 0.828 308 D CB -0.438 40.387 40.800 0.042 0.000 0.968 308 D HN 0.529 nan 8.370 nan 0.000 0.448 309 I N 0.984 121.596 120.570 0.069 0.000 2.099 309 I HA -0.241 3.927 4.170 -0.004 0.000 0.239 309 I C 2.627 178.839 176.117 0.158 0.000 1.066 309 I CA 0.698 62.048 61.300 0.082 0.000 1.324 309 I CB -0.338 37.621 38.000 -0.068 0.000 1.037 309 I HN 0.068 nan 8.210 nan 0.000 0.401 310 L N 1.083 122.365 121.223 0.098 0.000 2.081 310 L HA -0.263 4.075 4.340 -0.004 0.000 0.212 310 L C 2.237 179.181 176.870 0.124 0.000 1.080 310 L CA 2.153 57.057 54.840 0.107 0.000 0.754 310 L CB -0.972 41.124 42.059 0.062 0.000 0.893 310 L HN 0.383 nan 8.230 nan 0.000 0.433 311 N N -0.845 117.956 118.700 0.168 0.000 2.188 311 N HA -0.228 4.510 4.740 -0.004 0.000 0.184 311 N C 1.685 177.374 175.510 0.298 0.000 1.018 311 N CA 1.190 54.391 53.050 0.251 0.000 0.858 311 N CB -0.546 38.133 38.487 0.319 0.000 0.989 311 N HN 0.421 nan 8.380 nan 0.000 0.426 312 Y N 1.857 122.262 120.300 0.175 0.000 2.128 312 Y HA -0.119 4.429 4.550 -0.004 0.000 0.284 312 Y C 2.041 178.028 175.900 0.144 0.000 1.154 312 Y CA 1.491 59.690 58.100 0.166 0.000 1.149 312 Y CB -0.158 38.384 38.460 0.136 0.000 0.976 312 Y HN 0.111 nan 8.280 nan 0.000 0.505 313 I N -0.651 120.071 120.570 0.254 0.000 3.684 313 I HA 0.087 4.255 4.170 -0.004 0.000 0.304 313 I C 1.198 177.336 176.117 0.034 0.000 1.278 313 I CA 0.780 62.181 61.300 0.167 0.000 1.272 313 I CB -0.388 37.765 38.000 0.256 0.000 1.029 313 I HN 0.346 nan 8.210 nan 0.000 0.458 314 I N -2.678 117.869 120.570 -0.038 0.000 4.154 314 I HA 0.368 4.536 4.170 -0.004 0.000 0.334 314 I C -0.369 175.535 176.117 -0.355 0.000 1.371 314 I CA -0.422 60.764 61.300 -0.190 0.000 1.110 314 I CB -0.038 37.815 38.000 -0.245 0.000 1.085 314 I HN -0.066 nan 8.210 nan 0.000 0.398 315 Y N 1.851 122.115 120.300 -0.060 0.000 2.387 315 Y HA 0.479 5.027 4.550 -0.004 0.000 0.336 315 Y C 0.362 176.190 175.900 -0.121 0.000 1.067 315 Y CA -0.886 57.167 58.100 -0.078 0.000 1.114 315 Y CB 1.015 39.432 38.460 -0.071 0.000 1.208 315 Y HN 0.035 nan 8.280 nan 0.000 0.458 316 D N 0.871 121.331 120.400 0.100 0.000 2.440 316 D HA 0.189 4.827 4.640 -0.004 0.000 0.269 316 D C 0.953 177.253 176.300 0.000 0.000 1.249 316 D CA -0.059 53.953 54.000 0.019 0.000 1.055 316 D CB 0.638 41.455 40.800 0.028 0.000 1.104 316 D HN 0.635 nan 8.370 nan 0.000 0.561 317 K N -1.073 119.320 120.400 -0.011 0.000 2.404 317 K HA 0.224 4.542 4.320 -0.004 0.000 0.194 317 K C 1.132 177.730 176.600 -0.002 0.000 1.023 317 K CA 1.083 57.362 56.287 -0.012 0.000 1.094 317 K CB -0.981 31.513 32.500 -0.010 0.000 0.841 317 K HN 0.580 nan 8.250 nan 0.000 0.523 318 T N 1.227 115.785 114.554 0.007 0.000 3.389 318 T HA 0.549 4.897 4.350 -0.004 0.000 0.238 318 T C 0.749 175.457 174.700 0.014 0.000 1.178 318 T CA 0.363 62.468 62.100 0.009 0.000 1.117 318 T CB -0.967 67.909 68.868 0.012 0.000 1.177 318 T HN 0.600 nan 8.240 nan 0.000 0.653 329 N N 1.544 120.120 118.700 -0.208 0.000 3.633 329 N HA 0.524 5.262 4.740 -0.004 0.000 0.344 329 N C -1.155 174.102 175.510 -0.421 0.000 1.627 329 N CA -0.221 52.653 53.050 -0.294 0.000 0.754 329 N CB 1.272 39.710 38.487 -0.081 0.000 2.450 329 N HN 0.185 nan 8.380 nan 0.000 0.592 330 F N 0.717 120.699 119.950 0.054 0.000 2.618 330 F HA 0.406 4.931 4.527 -0.003 0.000 0.332 330 F C 0.532 176.368 175.800 0.061 0.000 1.061 330 F CA -0.702 57.333 58.000 0.059 0.000 0.974 330 F CB 1.725 40.751 39.000 0.043 0.000 1.310 330 F HN 0.176 nan 8.300 nan 0.000 0.491 331 E N 0.786 121.184 120.200 0.330 0.000 2.197 331 E HA 0.330 4.678 4.350 -0.004 0.000 0.281 331 E C -1.079 175.611 176.600 0.150 0.000 0.995 331 E CA -0.429 56.090 56.400 0.198 0.000 0.808 331 E CB 1.342 31.149 29.700 0.179 0.000 1.093 331 E HN 0.560 nan 8.360 nan 0.000 0.394 332 S N 1.699 117.473 115.700 0.123 0.000 2.603 332 S HA 0.330 4.798 4.470 -0.004 0.000 0.268 332 S C -0.057 174.598 174.600 0.092 0.000 1.317 332 S CA -0.615 57.644 58.200 0.098 0.000 1.012 332 S CB 1.380 64.636 63.200 0.093 0.000 0.926 332 S HN 0.700 nan 8.310 nan 0.000 0.539 333 A N 1.642 124.511 122.820 0.082 0.000 2.600 333 A HA 0.264 4.582 4.320 -0.004 0.000 0.244 333 A C 0.190 177.825 177.584 0.084 0.000 1.016 333 A CA 0.061 52.148 52.037 0.084 0.000 0.778 333 A CB -0.604 18.447 19.000 0.084 0.000 0.920 333 A HN 0.584 nan 8.150 nan 0.000 0.513 334 V N 0.000 119.964 119.914 0.084 0.000 2.409 334 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 334 V CA 0.000 62.343 62.300 0.072 0.000 1.235 334 V CB 0.000 31.861 31.823 0.063 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556