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 2hik_1_X DATA FIRST_RESID 2 DATA SEQUENCE FKIVYPNAKD FFSFINSITN VTDSIILNFT EDGIFSRHLT EDKVLXAIXR DATA SEQUENCE IPKDVLSEYS IDSPTSVKLD VSSVKKILSK ASSKKATIEL TETDSGLKII DATA SEQUENCE IRDEKSGAKS TIYIKAEKGQ VEQLTEPKVN LAVNFTTDES VLNVIAADVT DATA SEQUENCE LVGEEXRIST EEDKIKIEAG EEGKRYVAFL XKDKPLKELS IDTSASSSYS DATA SEQUENCE AEXFKDAVKG LRGFSAPTXV SFGENLPXKI DVEAVSGGHX IFWIAPRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.615 175.800 -0.308 0.000 0.967 2 F CA 0.000 57.803 58.000 -0.328 0.000 1.383 2 F CB 0.000 38.686 39.000 -0.523 0.000 1.145 3 K N 2.541 122.889 120.400 -0.087 0.000 2.507 3 K HA 0.806 5.126 4.320 -0.000 0.000 0.251 3 K C -2.228 174.335 176.600 -0.061 0.000 0.943 3 K CA -0.746 55.498 56.287 -0.071 0.000 0.794 3 K CB 1.955 34.404 32.500 -0.085 0.000 1.188 3 K HN 0.718 nan 8.250 nan 0.000 0.428 4 I N 4.179 124.740 120.570 -0.015 0.000 2.439 4 I HA 0.244 4.414 4.170 -0.000 0.000 0.283 4 I C -1.004 175.114 176.117 0.001 0.000 1.023 4 I CA -0.628 60.699 61.300 0.045 0.000 1.100 4 I CB 1.958 39.988 38.000 0.050 0.000 1.238 4 I HN 0.209 nan 8.210 nan 0.000 0.445 5 V N 6.596 126.535 119.914 0.043 0.000 2.417 5 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 5 V C -1.099 175.047 176.094 0.087 0.000 1.024 5 V CA -0.833 61.480 62.300 0.021 0.000 0.861 5 V CB 1.615 33.444 31.823 0.011 0.000 0.985 5 V HN 0.523 nan 8.190 nan 0.000 0.436 6 Y N 7.324 127.570 120.300 -0.090 0.000 2.350 6 Y HA 0.480 5.029 4.550 -0.000 0.000 0.338 6 Y C -2.017 173.898 175.900 0.024 0.000 0.961 6 Y CA -2.184 55.907 58.100 -0.015 0.000 1.100 6 Y CB 2.801 41.251 38.460 -0.017 0.000 1.179 6 Y HN 0.463 nan 8.280 nan 0.000 0.454 7 P HA -0.209 nan 4.420 nan 0.000 0.217 7 P C -0.477 176.753 177.300 -0.116 0.000 1.151 7 P CA 1.582 64.539 63.100 -0.239 0.000 0.849 7 P CB 0.259 31.781 31.700 -0.296 0.000 0.787 8 N N -1.371 117.273 118.700 -0.092 0.000 2.569 8 N HA 0.293 5.032 4.740 -0.000 0.000 0.254 8 N C 0.684 176.433 175.510 0.398 0.000 1.004 8 N CA -0.156 52.987 53.050 0.154 0.000 0.904 8 N CB 1.285 39.853 38.487 0.136 0.000 1.165 8 N HN -0.178 nan 8.380 nan 0.000 0.513 9 A N 3.872 126.853 122.820 0.268 0.000 1.972 9 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 9 A C 2.105 179.882 177.584 0.321 0.000 1.169 9 A CA 1.121 53.331 52.037 0.288 0.000 0.635 9 A CB -0.087 19.001 19.000 0.146 0.000 0.810 9 A HN 0.578 nan 8.150 nan 0.000 0.446 10 K N -0.124 120.414 120.400 0.231 0.000 2.097 10 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 10 K C 1.356 178.047 176.600 0.153 0.000 1.050 10 K CA 1.352 57.757 56.287 0.197 0.000 0.938 10 K CB -0.331 32.228 32.500 0.098 0.000 0.718 10 K HN 0.466 nan 8.250 nan 0.000 0.442 11 D N -0.085 120.439 120.400 0.206 0.000 2.097 11 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 11 D C 1.766 178.200 176.300 0.223 0.000 0.984 11 D CA 0.803 54.891 54.000 0.146 0.000 0.826 11 D CB -0.243 40.837 40.800 0.468 0.000 0.973 11 D HN 0.084 nan 8.370 nan 0.000 0.460 12 F N 0.527 120.667 119.950 0.317 0.000 2.171 12 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 12 F C 2.065 178.026 175.800 0.269 0.000 1.090 12 F CA 0.833 58.989 58.000 0.261 0.000 1.293 12 F CB -0.212 38.854 39.000 0.110 0.000 1.013 12 F HN -0.145 nan 8.300 nan 0.000 0.486 13 F N 0.344 120.425 119.950 0.217 0.000 2.186 13 F HA -0.128 4.398 4.527 -0.000 0.000 0.299 13 F C 2.418 178.192 175.800 -0.044 0.000 1.090 13 F CA 1.613 59.662 58.000 0.083 0.000 1.307 13 F CB -0.991 38.059 39.000 0.083 0.000 1.019 13 F HN -0.126 nan 8.300 nan 0.000 0.489 14 S N 0.306 115.842 115.700 -0.273 0.000 2.368 14 S HA -0.166 4.303 4.470 -0.000 0.000 0.225 14 S C 1.954 176.380 174.600 -0.291 0.000 1.030 14 S CA 1.479 59.376 58.200 -0.505 0.000 0.999 14 S CB -0.743 61.919 63.200 -0.896 0.000 0.844 14 S HN 0.428 nan 8.310 nan 0.000 0.459 15 F N 1.578 121.472 119.950 -0.093 0.000 2.069 15 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 15 F C 2.218 177.856 175.800 -0.271 0.000 1.113 15 F CA 0.791 58.711 58.000 -0.134 0.000 1.214 15 F CB -0.389 38.382 39.000 -0.381 0.000 0.978 15 F HN 0.167 nan 8.300 nan 0.000 0.474 16 I N 0.265 120.726 120.570 -0.182 0.000 2.163 16 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 16 I C 2.035 178.041 176.117 -0.186 0.000 1.085 16 I CA 1.416 62.609 61.300 -0.179 0.000 1.347 16 I CB -1.528 36.433 38.000 -0.065 0.000 1.044 16 I HN 0.194 nan 8.210 nan 0.000 0.408 17 N N 1.131 119.628 118.700 -0.339 0.000 2.018 17 N HA -0.154 4.586 4.740 -0.000 0.000 0.196 17 N C 2.080 177.508 175.510 -0.136 0.000 1.043 17 N CA 1.803 54.650 53.050 -0.338 0.000 0.856 17 N CB -0.538 37.625 38.487 -0.540 0.000 1.042 17 N HN 0.240 nan 8.380 nan 0.000 0.423 18 S N 1.490 117.164 115.700 -0.044 0.000 2.365 18 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 18 S C 2.096 176.761 174.600 0.108 0.000 1.037 18 S CA 1.623 59.902 58.200 0.133 0.000 1.060 18 S CB -0.601 62.751 63.200 0.253 0.000 0.974 18 S HN 0.538 nan 8.310 nan 0.000 0.427 19 I N 0.895 121.476 120.570 0.018 0.000 2.286 19 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 19 I C 0.853 176.882 176.117 -0.146 0.000 1.115 19 I CA 1.255 62.553 61.300 -0.002 0.000 1.392 19 I CB -1.324 36.649 38.000 -0.045 0.000 1.065 19 I HN 0.228 nan 8.210 nan 0.000 0.418 20 T N -0.596 113.861 114.554 -0.161 0.000 3.471 20 T HA 0.302 4.651 4.350 -0.000 0.000 0.355 20 T C 0.263 174.886 174.700 -0.129 0.000 1.775 20 T CA -0.582 61.385 62.100 -0.222 0.000 1.305 20 T CB 0.440 69.215 68.868 -0.155 0.000 1.171 20 T HN 0.277 nan 8.240 nan 0.000 0.776 21 N N 1.385 120.034 118.700 -0.086 0.000 2.244 21 N HA 0.019 4.759 4.740 -0.000 0.000 0.189 21 N C 1.702 177.207 175.510 -0.009 0.000 1.047 21 N CA 0.683 53.725 53.050 -0.013 0.000 0.870 21 N CB -0.187 38.336 38.487 0.059 0.000 1.041 21 N HN 0.295 nan 8.380 nan 0.000 0.448 22 V N -0.503 119.429 119.914 0.030 0.000 2.951 22 V HA 0.108 4.227 4.120 -0.000 0.000 0.255 22 V C 0.795 176.894 176.094 0.008 0.000 1.088 22 V CA 0.999 63.321 62.300 0.038 0.000 1.109 22 V CB -0.046 31.827 31.823 0.083 0.000 0.724 22 V HN 0.366 nan 8.190 nan 0.000 0.471 23 T N -1.080 113.438 114.554 -0.059 0.000 2.936 23 T HA 0.303 4.653 4.350 -0.000 0.000 0.282 23 T C 0.243 174.878 174.700 -0.109 0.000 1.003 23 T CA -0.296 61.749 62.100 -0.091 0.000 1.005 23 T CB 1.354 70.127 68.868 -0.158 0.000 1.097 23 T HN 0.354 nan 8.240 nan 0.000 0.532 24 D N 0.700 121.059 120.400 -0.068 0.000 2.500 24 D HA 0.166 4.805 4.640 -0.000 0.000 0.218 24 D C -0.063 176.212 176.300 -0.042 0.000 1.140 24 D CA 0.100 54.073 54.000 -0.045 0.000 0.830 24 D CB 0.743 41.536 40.800 -0.010 0.000 1.055 24 D HN 0.359 nan 8.370 nan 0.000 0.512 25 S N 1.150 116.819 115.700 -0.052 0.000 2.438 25 S HA 0.508 4.978 4.470 -0.000 0.000 0.293 25 S C -0.358 174.203 174.600 -0.066 0.000 1.141 25 S CA -0.586 57.592 58.200 -0.036 0.000 1.080 25 S CB 0.440 63.634 63.200 -0.010 0.000 0.978 25 S HN 0.184 nan 8.310 nan 0.000 0.479 26 I N 6.118 126.652 120.570 -0.060 0.000 2.466 26 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 26 I C -1.406 174.658 176.117 -0.088 0.000 1.026 26 I CA -1.208 60.043 61.300 -0.083 0.000 1.078 26 I CB 1.254 39.200 38.000 -0.090 0.000 1.249 26 I HN 0.606 nan 8.210 nan 0.000 0.429 27 I N 8.326 128.830 120.570 -0.109 0.000 2.282 27 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 27 I C -0.321 175.621 176.117 -0.291 0.000 1.090 27 I CA -0.362 60.840 61.300 -0.165 0.000 1.231 27 I CB 0.682 38.604 38.000 -0.131 0.000 1.434 27 I HN 0.421 nan 8.210 nan 0.000 0.487 28 L N 7.054 128.064 121.223 -0.356 0.000 2.360 28 L HA 0.256 4.595 4.340 -0.000 0.000 0.276 28 L C 0.147 176.480 176.870 -0.896 0.000 1.121 28 L CA 0.010 54.500 54.840 -0.584 0.000 0.845 28 L CB 0.118 41.858 42.059 -0.533 0.000 1.143 28 L HN 0.591 nan 8.230 nan 0.000 0.452 29 N N 4.249 122.337 118.700 -1.021 0.000 2.399 29 N HA 0.432 5.172 4.740 -0.000 0.000 0.295 29 N C -1.165 173.811 175.510 -0.891 0.000 1.048 29 N CA -0.377 52.064 53.050 -1.014 0.000 0.886 29 N CB 1.822 39.548 38.487 -1.268 0.000 1.185 29 N HN 0.269 nan 8.380 nan 0.000 0.487 30 F N 0.658 120.478 119.950 -0.217 0.000 2.402 30 F HA 0.330 4.857 4.527 -0.000 0.000 0.355 30 F C 1.091 176.950 175.800 0.099 0.000 1.123 30 F CA -0.733 57.255 58.000 -0.021 0.000 1.021 30 F CB 1.509 40.457 39.000 -0.086 0.000 1.160 30 F HN 0.309 nan 8.300 nan 0.000 0.451 31 T N -1.922 112.851 114.554 0.366 0.000 2.883 31 T HA 0.310 4.660 4.350 -0.000 0.000 0.284 31 T C 0.830 175.714 174.700 0.306 0.000 1.041 31 T CA -0.858 61.417 62.100 0.292 0.000 1.007 31 T CB 1.634 70.672 68.868 0.283 0.000 1.220 31 T HN 0.396 nan 8.240 nan 0.000 0.552 32 E N 0.715 121.041 120.200 0.210 0.000 2.204 32 E HA -0.102 4.247 4.350 -0.000 0.000 0.194 32 E C 1.249 177.935 176.600 0.142 0.000 0.989 32 E CA 1.063 57.574 56.400 0.185 0.000 0.824 32 E CB -0.222 29.548 29.700 0.117 0.000 0.756 32 E HN 0.612 nan 8.360 nan 0.000 0.477 33 D N 0.039 120.495 120.400 0.094 0.000 2.234 33 D HA 0.089 4.728 4.640 -0.000 0.000 0.205 33 D C 1.300 177.576 176.300 -0.040 0.000 0.962 33 D CA 1.147 55.163 54.000 0.027 0.000 0.855 33 D CB 0.501 41.303 40.800 0.003 0.000 0.951 33 D HN 0.221 nan 8.370 nan 0.000 0.500 34 G N 0.066 108.826 108.800 -0.067 0.000 2.302 34 G HA2 0.024 3.984 3.960 -0.000 0.000 0.276 34 G HA3 0.024 3.984 3.960 -0.000 0.000 0.276 34 G C -1.140 173.703 174.900 -0.096 0.000 1.316 34 G CA -0.760 44.131 45.100 -0.348 0.000 0.988 34 G HN 0.078 nan 8.290 nan 0.000 0.479 35 I N 0.683 121.188 120.570 -0.107 0.000 2.575 35 I HA 0.616 4.786 4.170 -0.000 0.000 0.285 35 I C 0.208 176.355 176.117 0.050 0.000 1.085 35 I CA -0.207 61.123 61.300 0.049 0.000 1.403 35 I CB 0.678 38.736 38.000 0.096 0.000 1.409 35 I HN 0.696 nan 8.210 nan 0.000 0.557 36 F N 3.229 123.088 119.950 -0.152 0.000 2.628 36 F HA 0.739 5.266 4.527 -0.000 0.000 0.309 36 F C -0.918 174.764 175.800 -0.196 0.000 1.108 36 F CA -0.598 57.298 58.000 -0.172 0.000 0.971 36 F CB 1.637 40.560 39.000 -0.129 0.000 1.279 36 F HN 0.421 nan 8.300 nan 0.000 0.441 37 S N 3.385 119.008 115.700 -0.128 0.000 2.541 37 S HA 0.759 5.229 4.470 -0.000 0.000 0.280 37 S C -1.543 173.059 174.600 0.003 0.000 1.112 37 S CA -0.697 57.380 58.200 -0.206 0.000 0.925 37 S CB 1.762 64.826 63.200 -0.228 0.000 1.067 37 S HN 1.034 nan 8.310 nan 0.000 0.479 38 R N 2.121 122.631 120.500 0.017 0.000 2.686 38 R HA 0.441 4.781 4.340 -0.000 0.000 0.283 38 R C -1.762 174.601 176.300 0.106 0.000 0.978 38 R CA -0.595 55.556 56.100 0.085 0.000 0.897 38 R CB 1.404 31.788 30.300 0.140 0.000 1.192 38 R HN 0.862 nan 8.270 nan 0.000 0.457 39 H N 5.715 124.783 119.070 -0.002 0.000 3.224 39 H HA 0.241 4.797 4.556 -0.000 0.000 0.331 39 H C -1.567 173.779 175.328 0.030 0.000 1.002 39 H CA -0.449 55.602 56.048 0.005 0.000 1.473 39 H CB 0.973 30.734 29.762 -0.002 0.000 1.830 39 H HN 0.452 nan 8.280 nan 0.000 0.485 40 L N 3.925 124.939 121.223 -0.348 0.000 2.399 40 L HA 0.225 4.565 4.340 -0.000 0.000 0.266 40 L C 1.177 177.715 176.870 -0.554 0.000 1.114 40 L CA -0.359 54.278 54.840 -0.339 0.000 0.804 40 L CB 1.511 43.486 42.059 -0.140 0.000 1.146 40 L HN 0.715 nan 8.230 nan 0.000 0.451 41 T N -2.030 112.332 114.554 -0.320 0.000 2.754 41 T HA 0.073 4.423 4.350 -0.000 0.000 0.286 41 T C 0.892 175.550 174.700 -0.070 0.000 0.997 41 T CA -0.570 61.423 62.100 -0.178 0.000 0.982 41 T CB 0.958 69.798 68.868 -0.046 0.000 1.027 41 T HN 0.627 nan 8.240 nan 0.000 0.529 42 E N 0.927 121.124 120.200 -0.004 0.000 2.097 42 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 42 E C 1.532 178.134 176.600 0.004 0.000 1.000 42 E CA 2.064 58.471 56.400 0.012 0.000 0.804 42 E CB -0.325 29.392 29.700 0.029 0.000 0.740 42 E HN 0.825 nan 8.360 nan 0.000 0.454 43 D N -1.283 119.121 120.400 0.006 0.000 2.354 43 D HA -0.008 4.632 4.640 -0.000 0.000 0.209 43 D C 0.296 176.600 176.300 0.007 0.000 1.015 43 D CA 0.380 54.387 54.000 0.011 0.000 0.867 43 D CB 0.084 40.896 40.800 0.021 0.000 0.933 43 D HN 0.108 nan 8.370 nan 0.000 0.520 44 K N -1.359 119.037 120.400 -0.005 0.000 3.467 44 K HA -0.166 4.154 4.320 -0.000 0.000 0.309 44 K C 0.957 177.569 176.600 0.019 0.000 1.350 44 K CA 0.756 57.037 56.287 -0.010 0.000 0.934 44 K CB -2.125 30.368 32.500 -0.012 0.000 1.312 44 K HN 0.188 nan 8.250 nan 0.000 0.461 45 V N -0.155 119.784 119.914 0.042 0.000 2.346 45 V HA 0.103 4.223 4.120 -0.000 0.000 0.244 45 V C 1.111 177.273 176.094 0.113 0.000 1.037 45 V CA 1.460 63.809 62.300 0.083 0.000 1.029 45 V CB 0.079 31.958 31.823 0.093 0.000 0.663 45 V HN 0.353 nan 8.190 nan 0.000 0.454 52 I N 4.019 124.509 120.570 -0.132 0.000 2.464 52 I HA 0.304 4.474 4.170 -0.000 0.000 0.277 52 I C -2.276 173.801 176.117 -0.068 0.000 1.040 52 I CA -2.232 58.999 61.300 -0.116 0.000 1.153 52 I CB 1.782 39.658 38.000 -0.206 0.000 1.274 52 I HN 0.158 nan 8.210 nan 0.000 0.469 53 P HA -0.001 nan 4.420 nan 0.000 0.268 53 P C 0.488 177.734 177.300 -0.090 0.000 1.208 53 P CA -0.177 62.897 63.100 -0.044 0.000 0.777 53 P CB 0.623 32.328 31.700 0.009 0.000 0.875 54 K N 1.808 122.124 120.400 -0.141 0.000 2.097 54 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 54 K C 0.942 177.528 176.600 -0.024 0.000 1.049 54 K CA 2.164 58.348 56.287 -0.172 0.000 0.933 54 K CB -0.778 31.672 32.500 -0.084 0.000 0.717 54 K HN 0.390 nan 8.250 nan 0.000 0.442 55 D N 1.360 121.762 120.400 0.005 0.000 2.178 55 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 55 D C 1.861 178.180 176.300 0.032 0.000 0.974 55 D CA 0.688 54.704 54.000 0.027 0.000 0.841 55 D CB -0.299 40.517 40.800 0.027 0.000 0.953 55 D HN 0.069 nan 8.370 nan 0.000 0.478 56 V N 0.492 120.431 119.914 0.041 0.000 2.358 56 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 56 V C 1.359 177.481 176.094 0.046 0.000 1.047 56 V CA 0.850 63.186 62.300 0.060 0.000 1.035 56 V CB -0.554 31.343 31.823 0.123 0.000 0.658 56 V HN 0.237 nan 8.190 nan 0.000 0.452 57 L N 0.128 121.398 121.223 0.078 0.000 2.485 57 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 57 L C 1.696 178.597 176.870 0.052 0.000 1.207 57 L CA 0.188 55.086 54.840 0.096 0.000 0.855 57 L CB 0.524 42.662 42.059 0.132 0.000 1.114 57 L HN 0.080 nan 8.230 nan 0.000 0.485 58 S N 0.467 116.182 115.700 0.026 0.000 2.368 58 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 58 S C 0.518 175.145 174.600 0.045 0.000 1.029 58 S CA 1.064 59.273 58.200 0.016 0.000 0.988 58 S CB -0.074 63.121 63.200 -0.009 0.000 0.838 58 S HN 0.675 nan 8.310 nan 0.000 0.462 59 E N -0.811 119.433 120.200 0.072 0.000 2.275 59 E HA 0.449 4.798 4.350 -0.000 0.000 0.270 59 E C -2.051 174.653 176.600 0.172 0.000 0.882 59 E CA -0.633 55.817 56.400 0.085 0.000 0.758 59 E CB 1.460 31.183 29.700 0.037 0.000 1.195 59 E HN 0.191 nan 8.360 nan 0.000 0.419 60 Y N 2.801 123.102 120.300 0.002 0.000 2.287 60 Y HA 0.361 4.911 4.550 -0.000 0.000 0.325 60 Y C -1.565 174.332 175.900 -0.006 0.000 1.139 60 Y CA -0.504 57.594 58.100 -0.003 0.000 1.167 60 Y CB 1.483 39.957 38.460 0.024 0.000 1.158 60 Y HN 0.385 nan 8.280 nan 0.000 0.434 61 S N 6.716 122.135 115.700 -0.468 0.000 2.532 61 S HA 0.916 5.386 4.470 -0.000 0.000 0.301 61 S C -1.082 173.199 174.600 -0.532 0.000 1.083 61 S CA -0.524 57.435 58.200 -0.401 0.000 1.025 61 S CB 0.625 63.710 63.200 -0.193 0.000 1.056 61 S HN 0.629 nan 8.310 nan 0.000 0.494 62 I N 1.054 121.412 120.570 -0.353 0.000 2.607 62 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 62 I C -0.421 175.658 176.117 -0.063 0.000 1.129 62 I CA -0.867 60.316 61.300 -0.195 0.000 1.042 62 I CB 2.048 39.939 38.000 -0.181 0.000 1.242 62 I HN 0.326 nan 8.210 nan 0.000 0.421 63 D N 2.076 122.478 120.400 0.004 0.000 2.120 63 D HA 0.028 4.668 4.640 -0.000 0.000 0.202 63 D C 0.577 176.899 176.300 0.036 0.000 0.972 63 D CA 1.521 55.529 54.000 0.013 0.000 0.837 63 D CB 0.334 41.145 40.800 0.019 0.000 0.989 63 D HN 0.546 nan 8.370 nan 0.000 0.469 64 S N -1.161 114.581 115.700 0.071 0.000 2.548 64 S HA 0.364 4.834 4.470 -0.000 0.000 0.278 64 S C -2.863 171.803 174.600 0.110 0.000 1.150 64 S CA -1.234 57.012 58.200 0.077 0.000 0.907 64 S CB 1.331 64.570 63.200 0.066 0.000 1.108 64 S HN -0.310 nan 8.310 nan 0.000 0.459 65 P HA 0.141 nan 4.420 nan 0.000 0.255 65 P C -0.711 176.653 177.300 0.107 0.000 1.161 65 P CA 0.696 63.872 63.100 0.127 0.000 0.768 65 P CB 0.257 32.024 31.700 0.113 0.000 0.746 66 T N 1.329 115.952 114.554 0.114 0.000 2.883 66 T HA 0.608 4.958 4.350 -0.000 0.000 0.301 66 T C -0.992 173.670 174.700 -0.063 0.000 1.158 66 T CA -0.624 61.522 62.100 0.075 0.000 1.007 66 T CB 0.955 69.928 68.868 0.176 0.000 1.186 66 T HN 0.209 nan 8.240 nan 0.000 0.499 67 S N 1.824 117.471 115.700 -0.089 0.000 2.482 67 S HA 0.733 5.203 4.470 -0.000 0.000 0.303 67 S C -0.457 174.068 174.600 -0.126 0.000 1.091 67 S CA -0.643 57.430 58.200 -0.211 0.000 1.057 67 S CB 1.002 64.097 63.200 -0.176 0.000 1.031 67 S HN 1.085 nan 8.310 nan 0.000 0.485 68 V N 0.766 120.564 119.914 -0.193 0.000 2.378 68 V HA 0.610 4.730 4.120 -0.000 0.000 0.288 68 V C -0.238 175.819 176.094 -0.062 0.000 1.016 68 V CA -0.890 61.382 62.300 -0.048 0.000 0.840 68 V CB 1.015 32.881 31.823 0.072 0.000 0.994 68 V HN 1.026 nan 8.190 nan 0.000 0.431 69 K N 5.496 125.886 120.400 -0.017 0.000 2.248 69 K HA 0.740 5.060 4.320 -0.000 0.000 0.281 69 K C -1.097 175.513 176.600 0.016 0.000 1.054 69 K CA -0.625 55.653 56.287 -0.015 0.000 0.903 69 K CB 1.163 33.658 32.500 -0.007 0.000 1.077 69 K HN 0.897 nan 8.250 nan 0.000 0.474 70 L N 1.059 122.290 121.223 0.012 0.000 2.455 70 L HA 0.475 4.815 4.340 -0.000 0.000 0.264 70 L C -0.907 175.979 176.870 0.027 0.000 0.968 70 L CA -0.976 53.886 54.840 0.036 0.000 0.827 70 L CB 1.759 43.855 42.059 0.061 0.000 1.317 70 L HN 0.365 nan 8.230 nan 0.000 0.407 71 D N 1.938 122.359 120.400 0.034 0.000 2.359 71 D HA 0.140 4.780 4.640 -0.000 0.000 0.250 71 D C 0.488 176.812 176.300 0.040 0.000 1.264 71 D CA 0.229 54.247 54.000 0.029 0.000 0.911 71 D CB 1.615 42.433 40.800 0.030 0.000 1.056 71 D HN 0.499 nan 8.370 nan 0.000 0.499 72 V N 3.369 123.304 119.914 0.035 0.000 3.649 72 V HA -0.093 4.027 4.120 -0.000 0.000 0.275 72 V C 1.991 178.120 176.094 0.058 0.000 1.281 72 V CA 1.341 63.674 62.300 0.055 0.000 1.143 72 V CB -0.489 31.367 31.823 0.055 0.000 0.892 72 V HN 0.701 nan 8.190 nan 0.000 0.441 73 S N 0.039 115.763 115.700 0.040 0.000 2.380 73 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 73 S C 1.976 176.606 174.600 0.050 0.000 1.043 73 S CA 2.248 60.472 58.200 0.039 0.000 1.038 73 S CB -0.666 62.550 63.200 0.028 0.000 0.872 73 S HN 0.586 nan 8.310 nan 0.000 0.456 74 S N 0.977 116.706 115.700 0.049 0.000 2.406 74 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 74 S C 1.939 176.570 174.600 0.052 0.000 1.030 74 S CA 0.855 59.083 58.200 0.046 0.000 0.958 74 S CB -0.340 62.885 63.200 0.042 0.000 0.811 74 S HN 0.438 nan 8.310 nan 0.000 0.489 75 V N 2.211 122.165 119.914 0.067 0.000 2.515 75 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 75 V C 2.168 178.322 176.094 0.100 0.000 1.058 75 V CA 1.436 63.780 62.300 0.074 0.000 1.064 75 V CB -0.595 31.284 31.823 0.094 0.000 0.675 75 V HN 0.391 nan 8.190 nan 0.000 0.461 76 K N 0.343 120.839 120.400 0.159 0.000 2.044 76 K HA -0.213 4.106 4.320 -0.000 0.000 0.210 76 K C 2.248 178.955 176.600 0.178 0.000 1.049 76 K CA 1.649 58.115 56.287 0.299 0.000 0.927 76 K CB -0.237 32.405 32.500 0.237 0.000 0.713 76 K HN 0.425 nan 8.250 nan 0.000 0.443 77 K N 0.737 121.191 120.400 0.089 0.000 2.097 77 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 77 K C 2.171 178.752 176.600 -0.032 0.000 1.049 77 K CA 1.484 57.794 56.287 0.038 0.000 0.933 77 K CB -0.152 32.369 32.500 0.034 0.000 0.717 77 K HN 0.364 nan 8.250 nan 0.000 0.442 78 I N -1.926 118.617 120.570 -0.045 0.000 3.226 78 I HA -0.059 4.111 4.170 -0.000 0.000 0.277 78 I C 1.813 177.832 176.117 -0.164 0.000 1.243 78 I CA 0.766 62.020 61.300 -0.076 0.000 1.459 78 I CB -0.168 37.811 38.000 -0.036 0.000 1.093 78 I HN 0.012 nan 8.210 nan 0.000 0.453 79 L N 1.507 122.565 121.223 -0.275 0.000 2.179 79 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 79 L C 2.967 179.308 176.870 -0.881 0.000 1.096 79 L CA 1.460 55.982 54.840 -0.530 0.000 0.779 79 L CB -0.095 41.623 42.059 -0.569 0.000 0.922 79 L HN 0.463 nan 8.230 nan 0.000 0.443 80 S N -0.684 114.468 115.700 -0.914 0.000 2.371 80 S HA -0.190 4.279 4.470 -0.000 0.000 0.224 80 S C 1.916 176.373 174.600 -0.238 0.000 1.029 80 S CA 0.749 58.612 58.200 -0.561 0.000 0.978 80 S CB -0.241 62.901 63.200 -0.096 0.000 0.833 80 S HN 0.144 nan 8.310 nan 0.000 0.466 81 K N 2.328 122.625 120.400 -0.173 0.000 2.442 81 K HA 0.324 4.643 4.320 -0.000 0.000 0.198 81 K C 0.604 177.146 176.600 -0.096 0.000 1.042 81 K CA 0.634 56.863 56.287 -0.097 0.000 0.958 81 K CB -0.567 31.894 32.500 -0.065 0.000 0.766 81 K HN 0.551 nan 8.250 nan 0.000 0.474 82 A N 0.939 123.674 122.820 -0.141 0.000 2.437 82 A HA 0.128 4.448 4.320 -0.000 0.000 0.303 82 A C -0.024 177.506 177.584 -0.089 0.000 1.324 82 A CA -0.160 51.813 52.037 -0.107 0.000 0.983 82 A CB 0.113 19.041 19.000 -0.120 0.000 1.142 82 A HN 0.083 nan 8.150 nan 0.000 0.541 83 S N 2.846 118.515 115.700 -0.053 0.000 3.355 83 S HA 0.105 4.575 4.470 -0.000 0.000 0.293 83 S C 0.559 175.149 174.600 -0.018 0.000 1.197 83 S CA -0.208 57.974 58.200 -0.031 0.000 1.117 83 S CB -0.831 62.356 63.200 -0.021 0.000 1.587 83 S HN 0.620 nan 8.310 nan 0.000 0.536 84 S N 5.460 121.154 115.700 -0.010 0.000 4.087 84 S HA 0.140 4.610 4.470 -0.000 0.000 0.213 84 S C 1.136 175.750 174.600 0.023 0.000 1.415 84 S CA -0.555 57.652 58.200 0.012 0.000 0.893 84 S CB 0.287 63.508 63.200 0.035 0.000 1.529 84 S HN 0.664 nan 8.310 nan 0.000 0.457 85 K N 2.506 122.914 120.400 0.012 0.000 1.975 85 K HA -0.007 4.313 4.320 -0.000 0.000 0.217 85 K C 0.876 177.486 176.600 0.017 0.000 1.037 85 K CA 0.987 57.281 56.287 0.012 0.000 0.971 85 K CB -0.061 32.442 32.500 0.005 0.000 0.749 85 K HN 0.225 nan 8.250 nan 0.000 0.444 86 K N 0.752 121.159 120.400 0.011 0.000 2.570 86 K HA 0.286 4.606 4.320 -0.000 0.000 0.210 86 K C -0.527 176.080 176.600 0.011 0.000 1.048 86 K CA -0.470 55.822 56.287 0.009 0.000 1.167 86 K CB 1.219 33.720 32.500 0.002 0.000 0.892 86 K HN 0.192 nan 8.250 nan 0.000 0.480 87 A N 1.111 123.943 122.820 0.020 0.000 2.425 87 A HA 0.176 4.495 4.320 -0.000 0.000 0.249 87 A C 0.083 177.686 177.584 0.033 0.000 1.084 87 A CA 0.145 52.194 52.037 0.020 0.000 0.781 87 A CB 0.587 19.598 19.000 0.019 0.000 1.019 87 A HN 0.137 nan 8.150 nan 0.000 0.490 88 T N 2.157 116.722 114.554 0.018 0.000 2.797 88 T HA 0.542 4.892 4.350 -0.000 0.000 0.279 88 T C -0.529 174.178 174.700 0.012 0.000 0.991 88 T CA -0.399 61.713 62.100 0.019 0.000 0.979 88 T CB 0.178 69.043 68.868 -0.005 0.000 0.943 88 T HN 0.564 nan 8.240 nan 0.000 0.444 89 I N 4.054 124.635 120.570 0.018 0.000 2.377 89 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 89 I C -0.238 175.810 176.117 -0.115 0.000 0.987 89 I CA -0.628 60.643 61.300 -0.048 0.000 1.185 89 I CB 1.151 39.113 38.000 -0.063 0.000 1.341 89 I HN 0.684 nan 8.210 nan 0.000 0.455 90 E N 6.910 127.047 120.200 -0.104 0.000 2.199 90 E HA 0.507 4.857 4.350 -0.000 0.000 0.269 90 E C -1.890 174.657 176.600 -0.089 0.000 0.899 90 E CA -0.780 55.564 56.400 -0.093 0.000 0.772 90 E CB 1.765 31.428 29.700 -0.063 0.000 1.155 90 E HN 0.489 nan 8.360 nan 0.000 0.408 91 L N 3.423 124.609 121.223 -0.060 0.000 2.376 91 L HA 0.410 4.749 4.340 -0.000 0.000 0.275 91 L C -0.707 176.210 176.870 0.078 0.000 0.987 91 L CA -0.258 54.601 54.840 0.031 0.000 0.828 91 L CB 2.103 44.220 42.059 0.097 0.000 1.249 91 L HN 0.532 nan 8.230 nan 0.000 0.409 92 T N 0.300 114.886 114.554 0.052 0.000 2.887 92 T HA 0.420 4.770 4.350 -0.000 0.000 0.288 92 T C -0.358 174.203 174.700 -0.231 0.000 1.021 92 T CA -0.800 61.257 62.100 -0.071 0.000 1.000 92 T CB 1.952 70.750 68.868 -0.116 0.000 1.034 92 T HN 0.458 nan 8.240 nan 0.000 0.467 93 E N 1.198 120.901 120.200 -0.829 0.000 2.384 93 E HA 0.342 4.692 4.350 -0.000 0.000 0.266 93 E C -0.580 175.767 176.600 -0.422 0.000 1.012 93 E CA -0.006 55.694 56.400 -1.166 0.000 0.901 93 E CB 0.428 29.234 29.700 -1.491 0.000 0.967 93 E HN 0.668 nan 8.360 nan 0.000 0.435 94 T N 2.661 117.077 114.554 -0.231 0.000 2.896 94 T HA 0.068 4.418 4.350 -0.000 0.000 0.297 94 T C 0.291 174.969 174.700 -0.037 0.000 1.108 94 T CA -0.726 61.335 62.100 -0.066 0.000 1.004 94 T CB 1.464 70.367 68.868 0.058 0.000 1.159 94 T HN 0.585 nan 8.240 nan 0.000 0.499 95 D N 1.028 121.420 120.400 -0.013 0.000 2.092 95 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 95 D C 1.959 178.267 176.300 0.014 0.000 0.994 95 D CA 1.968 55.963 54.000 -0.008 0.000 0.828 95 D CB 0.059 40.850 40.800 -0.014 0.000 0.963 95 D HN 0.398 nan 8.370 nan 0.000 0.450 96 S N -1.384 114.334 115.700 0.030 0.000 2.368 96 S HA 0.227 4.697 4.470 -0.000 0.000 0.224 96 S C 1.330 175.972 174.600 0.070 0.000 1.029 96 S CA 0.964 59.190 58.200 0.045 0.000 0.988 96 S CB 0.375 63.606 63.200 0.051 0.000 0.838 96 S HN 0.607 nan 8.310 nan 0.000 0.462 97 G N -0.069 108.785 108.800 0.090 0.000 2.201 97 G HA2 0.189 4.148 3.960 -0.000 0.000 0.102 97 G HA3 0.189 4.148 3.960 -0.000 0.000 0.102 97 G C -0.934 174.056 174.900 0.151 0.000 0.833 97 G CA -0.615 44.557 45.100 0.120 0.000 1.207 97 G HN 0.221 nan 8.290 nan 0.000 0.435 98 L N 0.897 122.223 121.223 0.170 0.000 2.365 98 L HA 0.798 5.138 4.340 -0.000 0.000 0.267 98 L C -0.422 176.507 176.870 0.098 0.000 1.033 98 L CA -0.816 54.134 54.840 0.184 0.000 0.802 98 L CB 1.945 44.130 42.059 0.210 0.000 1.267 98 L HN 0.522 nan 8.230 nan 0.000 0.457 99 K N 2.268 122.693 120.400 0.041 0.000 2.619 99 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 99 K C -1.787 174.762 176.600 -0.084 0.000 0.987 99 K CA -0.391 55.824 56.287 -0.121 0.000 0.844 99 K CB 1.392 33.793 32.500 -0.164 0.000 1.237 99 K HN 0.448 nan 8.250 nan 0.000 0.447 100 I N 6.869 127.372 120.570 -0.111 0.000 2.382 100 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 100 I C -0.310 175.750 176.117 -0.095 0.000 1.002 100 I CA -0.945 60.321 61.300 -0.057 0.000 1.135 100 I CB 1.494 39.502 38.000 0.013 0.000 1.288 100 I HN 0.542 nan 8.210 nan 0.000 0.448 101 I N 5.244 125.762 120.570 -0.086 0.000 2.410 101 I HA 0.596 4.766 4.170 -0.000 0.000 0.286 101 I C -1.210 174.875 176.117 -0.054 0.000 1.009 101 I CA -0.596 60.656 61.300 -0.081 0.000 1.111 101 I CB 1.438 39.383 38.000 -0.092 0.000 1.262 101 I HN 0.321 nan 8.210 nan 0.000 0.443 102 I N 6.644 127.188 120.570 -0.043 0.000 2.331 102 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 102 I C 0.180 176.281 176.117 -0.026 0.000 0.998 102 I CA -0.232 61.052 61.300 -0.027 0.000 1.267 102 I CB 1.306 39.290 38.000 -0.026 0.000 1.386 102 I HN 0.539 nan 8.210 nan 0.000 0.476 103 R N 4.297 124.786 120.500 -0.018 0.000 2.287 103 R HA 0.256 4.596 4.340 -0.000 0.000 0.316 103 R C -0.760 175.533 176.300 -0.011 0.000 1.050 103 R CA -0.725 55.365 56.100 -0.016 0.000 0.983 103 R CB 0.695 30.985 30.300 -0.017 0.000 1.140 103 R HN 0.521 nan 8.270 nan 0.000 0.528 104 D N 1.605 121.997 120.400 -0.012 0.000 2.382 104 D HA -0.054 4.586 4.640 -0.000 0.000 0.245 104 D C 0.668 176.964 176.300 -0.008 0.000 1.120 104 D CA 0.302 54.296 54.000 -0.009 0.000 0.890 104 D CB 1.519 42.312 40.800 -0.013 0.000 1.201 104 D HN 0.409 nan 8.370 nan 0.000 0.433 105 E N 2.830 123.026 120.200 -0.006 0.000 2.057 105 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 105 E C 1.848 178.445 176.600 -0.005 0.000 0.969 105 E CA 1.840 58.237 56.400 -0.005 0.000 0.812 105 E CB -0.175 29.522 29.700 -0.004 0.000 0.777 105 E HN 0.459 nan 8.360 nan 0.000 0.455 106 K N 0.217 120.614 120.400 -0.005 0.000 2.217 106 K HA 0.036 4.355 4.320 -0.000 0.000 0.202 106 K C 2.159 178.756 176.600 -0.006 0.000 1.051 106 K CA 1.530 57.814 56.287 -0.005 0.000 0.952 106 K CB -0.840 31.658 32.500 -0.004 0.000 0.736 106 K HN 0.317 nan 8.250 nan 0.000 0.453 107 S N -2.541 113.154 115.700 -0.007 0.000 2.497 107 S HA 0.355 4.825 4.470 -0.000 0.000 0.218 107 S C 1.953 176.549 174.600 -0.008 0.000 1.023 107 S CA 1.058 59.253 58.200 -0.008 0.000 0.913 107 S CB 0.260 63.455 63.200 -0.009 0.000 0.800 107 S HN 1.539 nan 8.310 nan 0.000 0.505 108 G N 1.415 110.211 108.800 -0.008 0.000 2.184 108 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.264 108 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.264 108 G C 0.290 175.185 174.900 -0.010 0.000 0.975 108 G CA 0.060 45.155 45.100 -0.008 0.000 0.642 108 G HN 1.414 nan 8.290 nan 0.000 0.536 109 A N 0.277 123.091 122.820 -0.011 0.000 2.484 109 A HA 0.549 4.869 4.320 -0.000 0.000 0.268 109 A C 0.667 178.242 177.584 -0.016 0.000 1.114 109 A CA 0.794 52.823 52.037 -0.013 0.000 0.780 109 A CB 0.288 19.279 19.000 -0.015 0.000 1.061 109 A HN 0.450 nan 8.150 nan 0.000 0.505 110 K N 3.414 123.805 120.400 -0.016 0.000 2.356 110 K HA 0.259 4.579 4.320 -0.000 0.000 0.243 110 K C -0.367 176.219 176.600 -0.024 0.000 1.072 110 K CA -0.140 56.135 56.287 -0.021 0.000 1.014 110 K CB 0.259 32.747 32.500 -0.019 0.000 1.523 110 K HN 0.738 nan 8.250 nan 0.000 0.455 111 S N 1.612 117.294 115.700 -0.029 0.000 2.489 111 S HA 0.200 4.670 4.470 -0.000 0.000 0.277 111 S C 0.117 174.687 174.600 -0.049 0.000 1.230 111 S CA -0.703 57.478 58.200 -0.032 0.000 1.053 111 S CB 1.139 64.319 63.200 -0.033 0.000 0.955 111 S HN 0.542 nan 8.310 nan 0.000 0.488 112 T N 1.089 115.609 114.554 -0.058 0.000 2.829 112 T HA 0.680 5.030 4.350 -0.000 0.000 0.280 112 T C -0.494 174.126 174.700 -0.133 0.000 0.999 112 T CA -0.996 61.032 62.100 -0.120 0.000 0.983 112 T CB 0.566 69.338 68.868 -0.160 0.000 0.968 112 T HN 0.510 nan 8.240 nan 0.000 0.446 113 I N 3.060 123.520 120.570 -0.184 0.000 2.433 113 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 113 I C -0.970 175.018 176.117 -0.214 0.000 1.001 113 I CA -1.298 59.935 61.300 -0.111 0.000 1.119 113 I CB 1.254 39.234 38.000 -0.033 0.000 1.289 113 I HN 0.779 nan 8.210 nan 0.000 0.438 114 Y N 6.267 126.582 120.300 0.024 0.000 2.328 114 Y HA 0.637 5.187 4.550 -0.000 0.000 0.337 114 Y C 0.342 176.261 175.900 0.032 0.000 0.966 114 Y CA -0.718 57.396 58.100 0.025 0.000 1.136 114 Y CB 1.787 40.255 38.460 0.014 0.000 1.170 114 Y HN 0.456 nan 8.280 nan 0.000 0.470 115 I N -0.187 120.497 120.570 0.190 0.000 2.828 115 I HA 0.599 4.768 4.170 -0.000 0.000 0.302 115 I C -1.109 175.085 176.117 0.127 0.000 1.101 115 I CA -1.452 59.928 61.300 0.135 0.000 1.031 115 I CB 2.216 40.278 38.000 0.103 0.000 1.231 115 I HN 0.301 nan 8.210 nan 0.000 0.427 116 K N 2.877 123.334 120.400 0.095 0.000 2.249 116 K HA 0.778 5.098 4.320 -0.000 0.000 0.280 116 K C -0.818 175.830 176.600 0.080 0.000 1.033 116 K CA -0.374 55.961 56.287 0.080 0.000 0.946 116 K CB 1.275 33.809 32.500 0.057 0.000 1.005 116 K HN 0.883 nan 8.250 nan 0.000 0.469 117 A N 3.460 126.332 122.820 0.087 0.000 2.427 117 A HA 0.222 4.542 4.320 -0.000 0.000 0.298 117 A C -1.225 176.407 177.584 0.079 0.000 1.036 117 A CA -0.713 51.377 52.037 0.089 0.000 0.701 117 A CB 1.189 20.265 19.000 0.126 0.000 1.250 117 A HN 0.828 nan 8.150 nan 0.000 0.412 118 E N 2.739 122.974 120.200 0.059 0.000 2.180 118 E HA 0.210 4.560 4.350 -0.000 0.000 0.283 118 E C -0.215 176.418 176.600 0.053 0.000 1.061 118 E CA -0.418 56.011 56.400 0.048 0.000 0.861 118 E CB 0.492 30.211 29.700 0.032 0.000 1.056 118 E HN 0.475 nan 8.360 nan 0.000 0.407 119 K N 2.414 122.853 120.400 0.066 0.000 2.102 119 K HA 0.641 4.961 4.320 -0.000 0.000 0.244 119 K C 0.293 176.921 176.600 0.048 0.000 1.021 119 K CA -0.525 55.809 56.287 0.078 0.000 0.913 119 K CB 1.458 34.020 32.500 0.103 0.000 1.062 119 K HN 0.712 nan 8.250 nan 0.000 0.485 120 G N 0.037 108.864 108.800 0.045 0.000 2.325 120 G HA2 0.057 4.016 3.960 -0.000 0.000 0.297 120 G HA3 0.057 4.016 3.960 -0.000 0.000 0.297 120 G C -1.575 173.336 174.900 0.018 0.000 1.448 120 G CA -0.927 44.189 45.100 0.026 0.000 0.838 120 G HN 0.545 nan 8.290 nan 0.000 0.579 121 Q N -0.050 119.759 119.800 0.016 0.000 2.373 121 Q HA 0.481 4.821 4.340 -0.000 0.000 0.255 121 Q C 0.781 176.777 176.000 -0.005 0.000 0.980 121 Q CA -0.399 55.414 55.803 0.017 0.000 0.882 121 Q CB 1.451 30.204 28.738 0.024 0.000 1.249 121 Q HN 1.317 nan 8.270 nan 0.000 0.438 122 V N -0.490 119.423 119.914 -0.001 0.000 2.814 122 V HA -0.007 4.113 4.120 -0.000 0.000 0.307 122 V C 0.287 176.395 176.094 0.023 0.000 1.089 122 V CA -0.164 62.123 62.300 -0.023 0.000 1.212 122 V CB -0.223 31.625 31.823 0.041 0.000 0.912 122 V HN 0.805 nan 8.190 nan 0.000 0.497 123 E N 1.811 122.019 120.200 0.014 0.000 2.373 123 E HA 0.232 4.582 4.350 -0.000 0.000 0.263 123 E C -0.280 176.490 176.600 0.283 0.000 1.073 123 E CA -0.476 55.993 56.400 0.115 0.000 0.894 123 E CB 0.844 30.601 29.700 0.094 0.000 1.008 123 E HN 0.806 nan 8.360 nan 0.000 0.420 124 Q N 2.099 121.994 119.800 0.157 0.000 2.286 124 Q HA 0.154 4.494 4.340 -0.000 0.000 0.257 124 Q C -1.135 174.870 176.000 0.008 0.000 0.941 124 Q CA -0.237 55.612 55.803 0.077 0.000 0.912 124 Q CB 0.681 29.424 28.738 0.008 0.000 1.192 124 Q HN 0.347 nan 8.270 nan 0.000 0.410 125 L N 5.459 126.525 121.223 -0.262 0.000 2.261 125 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 125 L C -0.929 175.773 176.870 -0.279 0.000 1.059 125 L CA 0.118 54.671 54.840 -0.479 0.000 0.816 125 L CB 0.424 41.786 42.059 -1.161 0.000 1.191 125 L HN 0.930 nan 8.230 nan 0.000 0.431 126 T N 0.882 115.318 114.554 -0.197 0.000 2.912 126 T HA 0.386 4.736 4.350 -0.000 0.000 0.326 126 T C -0.215 174.351 174.700 -0.223 0.000 1.080 126 T CA -0.768 61.224 62.100 -0.179 0.000 1.000 126 T CB 1.499 70.283 68.868 -0.140 0.000 1.008 126 T HN 0.542 nan 8.240 nan 0.000 0.473 127 E N 3.530 123.599 120.200 -0.218 0.000 2.313 127 E HA 0.412 4.762 4.350 -0.000 0.000 0.276 127 E C -2.212 174.181 176.600 -0.346 0.000 1.031 127 E CA -1.828 54.408 56.400 -0.274 0.000 0.857 127 E CB 0.388 30.029 29.700 -0.099 0.000 1.040 127 E HN 0.403 nan 8.360 nan 0.000 0.408 128 P HA -0.063 nan 4.420 nan 0.000 0.261 128 P C -1.129 176.018 177.300 -0.255 0.000 1.183 128 P CA 0.350 63.151 63.100 -0.500 0.000 0.761 128 P CB 0.322 31.515 31.700 -0.844 0.000 0.785 129 K N 3.268 123.573 120.400 -0.158 0.000 2.127 129 K HA 0.353 4.673 4.320 -0.000 0.000 0.261 129 K C -0.775 175.795 176.600 -0.050 0.000 1.129 129 K CA -0.253 55.987 56.287 -0.080 0.000 0.993 129 K CB -0.137 32.324 32.500 -0.066 0.000 1.410 129 K HN 0.211 nan 8.250 nan 0.000 0.380 130 V N 2.791 122.698 119.914 -0.011 0.000 3.188 130 V HA 0.305 4.425 4.120 -0.000 0.000 0.305 130 V C -1.412 174.724 176.094 0.069 0.000 1.232 130 V CA -1.064 61.255 62.300 0.031 0.000 1.043 130 V CB 2.533 34.384 31.823 0.047 0.000 1.068 130 V HN 0.734 nan 8.190 nan 0.000 0.439 131 N N 3.276 122.015 118.700 0.064 0.000 2.564 131 N HA 0.442 5.181 4.740 -0.000 0.000 0.248 131 N C -1.274 174.266 175.510 0.049 0.000 0.986 131 N CA -0.296 52.784 53.050 0.050 0.000 0.921 131 N CB 1.081 39.583 38.487 0.025 0.000 1.136 131 N HN 0.490 nan 8.380 nan 0.000 0.509 132 L N 2.654 123.908 121.223 0.052 0.000 2.282 132 L HA 0.322 4.662 4.340 -0.000 0.000 0.287 132 L C 1.332 178.171 176.870 -0.053 0.000 1.075 132 L CA -0.272 54.578 54.840 0.017 0.000 0.839 132 L CB 1.032 43.117 42.059 0.043 0.000 1.219 132 L HN 0.486 nan 8.230 nan 0.000 0.434 133 A N 3.937 126.702 122.820 -0.092 0.000 2.302 133 A HA 0.369 4.689 4.320 -0.000 0.000 0.219 133 A C 0.426 177.911 177.584 -0.165 0.000 1.243 133 A CA 0.076 52.052 52.037 -0.101 0.000 0.856 133 A CB -0.011 18.945 19.000 -0.075 0.000 0.893 133 A HN 0.410 nan 8.150 nan 0.000 0.491 134 V N 0.478 120.232 119.914 -0.267 0.000 2.656 134 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 134 V C -0.752 175.264 176.094 -0.130 0.000 1.051 134 V CA -0.941 61.200 62.300 -0.265 0.000 0.893 134 V CB 1.869 33.311 31.823 -0.634 0.000 0.999 134 V HN 0.350 nan 8.190 nan 0.000 0.426 135 N N 3.259 121.955 118.700 -0.007 0.000 2.651 135 N HA 0.230 4.970 4.740 -0.000 0.000 0.277 135 N C -0.771 174.764 175.510 0.041 0.000 1.787 135 N CA -0.173 52.861 53.050 -0.027 0.000 0.818 135 N CB 1.160 39.629 38.487 -0.030 0.000 1.316 135 N HN 0.724 nan 8.380 nan 0.000 0.503 136 F N 0.752 120.733 119.950 0.052 0.000 2.412 136 F HA 0.607 5.134 4.527 -0.000 0.000 0.348 136 F C 0.842 176.675 175.800 0.055 0.000 1.102 136 F CA -0.706 57.331 58.000 0.062 0.000 1.196 136 F CB 0.651 39.706 39.000 0.092 0.000 1.144 136 F HN -0.088 nan 8.300 nan 0.000 0.541 137 T N 0.911 115.543 114.554 0.130 0.000 2.888 137 T HA 0.700 5.050 4.350 -0.000 0.000 0.284 137 T C -0.525 174.271 174.700 0.160 0.000 1.017 137 T CA -0.422 61.708 62.100 0.049 0.000 1.022 137 T CB 1.751 70.633 68.868 0.025 0.000 1.013 137 T HN 1.092 nan 8.240 nan 0.000 0.465 138 T N 0.582 115.208 114.554 0.120 0.000 2.749 138 T HA 0.290 4.640 4.350 -0.000 0.000 0.310 138 T C -1.587 173.166 174.700 0.089 0.000 1.496 138 T CA -0.682 61.505 62.100 0.145 0.000 1.006 138 T CB 1.793 70.811 68.868 0.251 0.000 1.457 138 T HN 0.850 nan 8.240 nan 0.000 0.497 139 D N 0.807 121.256 120.400 0.081 0.000 2.378 139 D HA 0.077 4.717 4.640 -0.000 0.000 0.238 139 D C 1.072 177.403 176.300 0.052 0.000 1.180 139 D CA 0.319 54.353 54.000 0.057 0.000 0.895 139 D CB 1.387 42.218 40.800 0.051 0.000 1.192 139 D HN 0.706 nan 8.370 nan 0.000 0.438 140 E N 0.201 120.421 120.200 0.033 0.000 2.285 140 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 140 E C 1.679 178.281 176.600 0.004 0.000 0.997 140 E CA 1.155 57.564 56.400 0.015 0.000 0.845 140 E CB -0.318 29.394 29.700 0.021 0.000 0.782 140 E HN 0.293 nan 8.360 nan 0.000 0.491 141 S N 0.602 116.311 115.700 0.015 0.000 2.368 141 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 141 S C 2.079 176.696 174.600 0.027 0.000 1.029 141 S CA 1.049 59.256 58.200 0.011 0.000 0.988 141 S CB -0.922 62.287 63.200 0.015 0.000 0.838 141 S HN 0.142 nan 8.310 nan 0.000 0.462 142 V N 2.294 122.238 119.914 0.050 0.000 2.252 142 V HA -0.161 3.958 4.120 -0.000 0.000 0.249 142 V C 2.699 178.853 176.094 0.101 0.000 1.056 142 V CA 1.731 64.078 62.300 0.078 0.000 1.022 142 V CB -0.982 30.901 31.823 0.099 0.000 0.641 142 V HN 0.384 nan 8.190 nan 0.000 0.445 143 L N 0.157 121.439 121.223 0.099 0.000 2.013 143 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 143 L C 2.177 179.062 176.870 0.024 0.000 1.073 143 L CA 2.107 57.010 54.840 0.105 0.000 0.753 143 L CB -1.959 40.099 42.059 -0.001 0.000 0.890 143 L HN 0.439 nan 8.230 nan 0.000 0.432 144 N N -1.304 117.377 118.700 -0.032 0.000 2.244 144 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 144 N C 1.875 177.376 175.510 -0.014 0.000 1.016 144 N CA 0.789 53.803 53.050 -0.059 0.000 0.866 144 N CB 0.136 38.584 38.487 -0.064 0.000 0.980 144 N HN 0.081 nan 8.380 nan 0.000 0.430 145 V N 0.863 120.790 119.914 0.021 0.000 2.307 145 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 145 V C 1.962 178.081 176.094 0.041 0.000 1.045 145 V CA 1.389 63.705 62.300 0.028 0.000 1.024 145 V CB -0.411 31.440 31.823 0.047 0.000 0.651 145 V HN 0.287 nan 8.190 nan 0.000 0.449 146 I N 0.580 121.216 120.570 0.110 0.000 2.142 146 I HA -0.249 3.920 4.170 -0.000 0.000 0.240 146 I C 2.725 178.930 176.117 0.147 0.000 1.078 146 I CA 1.647 63.044 61.300 0.162 0.000 1.343 146 I CB -0.718 37.443 38.000 0.269 0.000 1.046 146 I HN 0.267 nan 8.210 nan 0.000 0.405 147 A N 0.756 123.729 122.820 0.256 0.000 1.892 147 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 147 A C 2.505 180.111 177.584 0.037 0.000 1.188 147 A CA 2.300 54.467 52.037 0.217 0.000 0.631 147 A CB -1.052 17.908 19.000 -0.067 0.000 0.822 147 A HN 0.466 nan 8.150 nan 0.000 0.447 148 A N 0.441 123.246 122.820 -0.025 0.000 1.969 148 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 148 A C 1.534 179.053 177.584 -0.108 0.000 1.169 148 A CA 1.859 53.860 52.037 -0.059 0.000 0.635 148 A CB -0.509 18.459 19.000 -0.053 0.000 0.810 148 A HN 0.682 nan 8.150 nan 0.000 0.445 149 D N -1.574 118.720 120.400 -0.177 0.000 2.349 149 D HA 0.134 4.774 4.640 -0.000 0.000 0.214 149 D C 1.146 177.091 176.300 -0.591 0.000 1.063 149 D CA 0.411 54.206 54.000 -0.343 0.000 0.847 149 D CB -0.122 40.468 40.800 -0.350 0.000 0.933 149 D HN 0.154 nan 8.370 nan 0.000 0.513 150 V N 0.846 120.536 119.914 -0.373 0.000 2.374 150 V HA -0.141 3.979 4.120 -0.000 0.000 0.241 150 V C 2.560 178.572 176.094 -0.136 0.000 1.034 150 V CA 2.098 64.237 62.300 -0.268 0.000 1.037 150 V CB -0.621 31.149 31.823 -0.088 0.000 0.682 150 V HN 0.441 nan 8.190 nan 0.000 0.463 151 T N -0.614 113.895 114.554 -0.074 0.000 2.977 151 T HA -0.180 4.169 4.350 -0.000 0.000 0.271 151 T C 1.807 176.472 174.700 -0.059 0.000 1.105 151 T CA 1.526 63.601 62.100 -0.043 0.000 1.116 151 T CB -0.406 68.449 68.868 -0.021 0.000 0.878 151 T HN 0.277 nan 8.240 nan 0.000 0.509 152 L N 2.100 123.265 121.223 -0.095 0.000 2.027 152 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 152 L C 2.560 179.391 176.870 -0.066 0.000 1.074 152 L CA 1.635 56.425 54.840 -0.083 0.000 0.745 152 L CB -0.326 41.668 42.059 -0.108 0.000 0.898 152 L HN 0.328 nan 8.230 nan 0.000 0.433 153 V N -3.542 116.322 119.914 -0.084 0.000 3.125 153 V HA 0.535 4.654 4.120 -0.000 0.000 0.249 153 V C 0.998 177.080 176.094 -0.019 0.000 1.113 153 V CA 0.395 62.671 62.300 -0.039 0.000 1.106 153 V CB -0.721 31.093 31.823 -0.016 0.000 0.768 153 V HN 0.378 nan 8.190 nan 0.000 0.468 154 G N -0.803 107.981 108.800 -0.027 0.000 2.708 154 G HA2 0.493 4.453 3.960 -0.000 0.000 0.289 154 G HA3 0.493 4.453 3.960 -0.000 0.000 0.289 154 G C -0.136 174.758 174.900 -0.009 0.000 1.416 154 G CA 0.424 45.517 45.100 -0.011 0.000 0.829 154 G HN -0.065 nan 8.290 nan 0.000 0.480 155 E N -0.644 119.554 120.200 -0.002 0.000 2.389 155 E HA 0.097 4.447 4.350 -0.000 0.000 0.199 155 E C 0.487 177.093 176.600 0.010 0.000 0.978 155 E CA 0.356 56.759 56.400 0.005 0.000 0.912 155 E CB 0.515 30.218 29.700 0.004 0.000 0.907 155 E HN 0.553 nan 8.360 nan 0.000 0.494 159 I N 3.035 123.456 120.570 -0.248 0.000 2.315 159 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 159 I C -0.108 175.866 176.117 -0.238 0.000 1.006 159 I CA 0.089 61.175 61.300 -0.356 0.000 1.265 159 I CB 0.934 38.561 38.000 -0.622 0.000 1.387 159 I HN 0.834 nan 8.210 nan 0.000 0.475 160 S N 3.978 119.632 115.700 -0.078 0.000 2.806 160 S HA 0.758 5.227 4.470 -0.000 0.000 0.315 160 S C -0.366 174.343 174.600 0.183 0.000 1.127 160 S CA -0.619 57.643 58.200 0.104 0.000 0.918 160 S CB 1.772 64.983 63.200 0.019 0.000 1.240 160 S HN 0.642 nan 8.310 nan 0.000 0.552 161 T N -1.661 112.994 114.554 0.169 0.000 2.876 161 T HA 0.750 5.099 4.350 -0.000 0.000 0.289 161 T C -0.720 174.033 174.700 0.089 0.000 1.014 161 T CA -0.716 61.463 62.100 0.130 0.000 0.986 161 T CB 1.888 70.824 68.868 0.113 0.000 1.021 161 T HN 0.704 nan 8.240 nan 0.000 0.458 162 E N 0.529 120.784 120.200 0.091 0.000 2.524 162 E HA 0.313 4.663 4.350 -0.000 0.000 0.219 162 E C -0.749 175.885 176.600 0.058 0.000 0.776 162 E CA -1.011 55.440 56.400 0.085 0.000 0.944 162 E CB 0.963 30.745 29.700 0.137 0.000 1.719 162 E HN 0.761 nan 8.360 nan 0.000 0.384 163 E N 1.854 122.079 120.200 0.042 0.000 2.026 163 E HA -0.104 4.246 4.350 -0.000 0.000 0.249 163 E C -0.889 175.724 176.600 0.021 0.000 1.273 163 E CA 0.369 56.781 56.400 0.020 0.000 0.991 163 E CB -0.720 28.980 29.700 -0.001 0.000 1.076 163 E HN 0.362 nan 8.360 nan 0.000 0.438 164 D N 2.693 123.110 120.400 0.027 0.000 2.860 164 D HA -0.230 4.410 4.640 -0.000 0.000 0.229 164 D C -0.762 175.559 176.300 0.036 0.000 1.169 164 D CA 1.170 55.188 54.000 0.029 0.000 0.737 164 D CB -0.393 40.419 40.800 0.019 0.000 1.080 164 D HN 0.511 nan 8.370 nan 0.000 0.424 165 K N -0.308 120.123 120.400 0.053 0.000 2.422 165 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 165 K C -0.240 176.397 176.600 0.062 0.000 0.933 165 K CA -0.951 55.380 56.287 0.074 0.000 0.798 165 K CB 2.012 34.597 32.500 0.141 0.000 1.238 165 K HN -0.149 nan 8.250 nan 0.000 0.428 166 I N 2.319 122.874 120.570 -0.025 0.000 2.365 166 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 166 I C -0.092 175.925 176.117 -0.166 0.000 1.004 166 I CA 0.044 61.278 61.300 -0.110 0.000 1.311 166 I CB 0.896 38.660 38.000 -0.395 0.000 1.401 166 I HN 0.332 nan 8.210 nan 0.000 0.491 167 K N 7.949 128.232 120.400 -0.195 0.000 2.414 167 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 167 K C -0.976 175.392 176.600 -0.386 0.000 1.037 167 K CA -0.425 55.601 56.287 -0.435 0.000 0.980 167 K CB 0.476 32.754 32.500 -0.370 0.000 1.280 167 K HN 0.536 nan 8.250 nan 0.000 0.451 168 I N 4.897 125.214 120.570 -0.420 0.000 2.371 168 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 168 I C 0.091 175.992 176.117 -0.360 0.000 1.028 168 I CA -0.081 61.025 61.300 -0.323 0.000 1.345 168 I CB 0.904 38.769 38.000 -0.226 0.000 1.407 168 I HN 0.588 nan 8.210 nan 0.000 0.501 169 E N 6.234 126.290 120.200 -0.240 0.000 2.292 169 E HA 0.835 5.184 4.350 -0.000 0.000 0.272 169 E C -1.557 175.018 176.600 -0.043 0.000 0.881 169 E CA -1.049 55.239 56.400 -0.186 0.000 0.754 169 E CB 2.367 31.944 29.700 -0.206 0.000 1.201 169 E HN 0.564 nan 8.360 nan 0.000 0.425 170 A N 1.984 124.851 122.820 0.078 0.000 2.486 170 A HA 0.997 5.317 4.320 -0.000 0.000 0.289 170 A C 0.391 178.010 177.584 0.060 0.000 1.176 170 A CA -0.218 51.863 52.037 0.074 0.000 0.757 170 A CB 1.293 20.356 19.000 0.105 0.000 1.337 170 A HN 1.402 nan 8.150 nan 0.000 0.423 171 G N -0.605 108.210 108.800 0.025 0.000 2.548 171 G HA2 0.067 4.027 3.960 -0.000 0.000 0.208 171 G HA3 0.067 4.027 3.960 -0.000 0.000 0.208 171 G C -0.285 174.618 174.900 0.005 0.000 1.308 171 G CA 0.206 45.316 45.100 0.017 0.000 0.924 171 G HN 0.900 nan 8.290 nan 0.000 0.540 172 E N -1.112 119.092 120.200 0.005 0.000 2.678 172 E HA 0.438 4.788 4.350 -0.000 0.000 0.204 172 E C 1.381 177.983 176.600 0.002 0.000 0.743 172 E CA -0.157 56.243 56.400 0.000 0.000 1.082 172 E CB 1.088 30.787 29.700 -0.001 0.000 1.721 172 E HN 0.461 nan 8.360 nan 0.000 0.390 173 E N 0.360 120.561 120.200 0.000 0.000 2.012 173 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 173 E C 1.640 178.243 176.600 0.005 0.000 1.007 173 E CA 2.195 58.595 56.400 0.001 0.000 0.816 173 E CB -0.768 28.932 29.700 -0.000 0.000 0.762 173 E HN 0.554 nan 8.360 nan 0.000 0.451 174 G N 0.360 109.163 108.800 0.006 0.000 2.496 174 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 174 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 174 G C 0.277 175.185 174.900 0.013 0.000 1.234 174 G CA 0.290 45.395 45.100 0.008 0.000 0.807 174 G HN 0.130 nan 8.290 nan 0.000 0.543 175 K N 1.879 122.288 120.400 0.014 0.000 2.155 175 K HA 0.240 4.560 4.320 -0.000 0.000 0.240 175 K C 0.035 176.655 176.600 0.033 0.000 1.193 175 K CA -0.020 56.279 56.287 0.021 0.000 1.104 175 K CB 0.489 32.997 32.500 0.013 0.000 1.558 175 K HN 0.131 nan 8.250 nan 0.000 0.313 176 R N 1.046 121.571 120.500 0.042 0.000 2.596 176 R HA 0.347 4.686 4.340 -0.000 0.000 0.267 176 R C -1.134 175.237 176.300 0.119 0.000 1.026 176 R CA -0.675 55.458 56.100 0.055 0.000 1.087 176 R CB 0.936 31.249 30.300 0.022 0.000 1.132 176 R HN 0.317 nan 8.270 nan 0.000 0.531 177 Y N 0.651 120.925 120.300 -0.044 0.000 2.433 177 Y HA 0.439 4.989 4.550 -0.000 0.000 0.337 177 Y C -1.805 174.044 175.900 -0.085 0.000 1.026 177 Y CA -0.727 57.342 58.100 -0.052 0.000 1.037 177 Y CB 1.530 39.959 38.460 -0.051 0.000 1.245 177 Y HN 0.217 nan 8.280 nan 0.000 0.443 178 V N 5.245 124.743 119.914 -0.693 0.000 2.577 178 V HA 0.918 5.038 4.120 -0.000 0.000 0.303 178 V C -0.583 174.977 176.094 -0.890 0.000 1.042 178 V CA -0.423 61.463 62.300 -0.689 0.000 0.872 178 V CB 1.202 32.828 31.823 -0.328 0.000 0.998 178 V HN 0.992 nan 8.190 nan 0.000 0.423 179 A N 4.250 126.524 122.820 -0.911 0.000 2.386 179 A HA 0.934 5.254 4.320 -0.000 0.000 0.311 179 A C -1.340 175.878 177.584 -0.609 0.000 1.068 179 A CA -0.401 51.277 52.037 -0.599 0.000 0.743 179 A CB 1.199 19.952 19.000 -0.411 0.000 1.258 179 A HN 0.671 nan 8.150 nan 0.000 0.429 180 F N 2.419 122.275 119.950 -0.157 0.000 2.430 180 F HA 0.475 5.002 4.527 -0.000 0.000 0.362 180 F C 0.028 175.763 175.800 -0.107 0.000 1.103 180 F CA -0.188 57.737 58.000 -0.125 0.000 1.045 180 F CB 1.250 40.191 39.000 -0.099 0.000 1.276 180 F HN 0.413 nan 8.300 nan 0.000 0.444 184 D N 1.248 121.671 120.400 0.039 0.000 3.006 184 D HA -0.194 4.446 4.640 -0.000 0.000 0.208 184 D C -0.467 175.850 176.300 0.029 0.000 1.116 184 D CA 1.547 55.566 54.000 0.032 0.000 0.998 184 D CB -0.306 40.509 40.800 0.024 0.000 1.124 184 D HN 0.508 nan 8.370 nan 0.000 0.413 185 K N -0.150 120.268 120.400 0.031 0.000 2.897 185 K HA 0.203 4.523 4.320 -0.000 0.000 0.243 185 K C -2.610 174.009 176.600 0.033 0.000 1.189 185 K CA -0.726 55.578 56.287 0.029 0.000 1.032 185 K CB 1.451 33.963 32.500 0.021 0.000 1.302 185 K HN -0.167 nan 8.250 nan 0.000 0.568 186 P HA 0.184 nan 4.420 nan 0.000 0.280 186 P C -0.221 177.119 177.300 0.067 0.000 1.431 186 P CA -0.261 62.869 63.100 0.050 0.000 1.058 186 P CB 0.239 31.972 31.700 0.055 0.000 1.521 187 L N 0.843 122.109 121.223 0.073 0.000 2.477 187 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 187 L C 1.637 178.564 176.870 0.095 0.000 1.157 187 L CA -0.070 54.839 54.840 0.114 0.000 0.889 187 L CB 0.470 42.604 42.059 0.126 0.000 1.158 187 L HN -0.134 nan 8.230 nan 0.000 0.473 188 K N 1.681 122.141 120.400 0.100 0.000 2.288 188 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 188 K C 0.146 176.788 176.600 0.071 0.000 1.048 188 K CA 0.805 57.135 56.287 0.073 0.000 0.956 188 K CB 0.146 32.683 32.500 0.063 0.000 0.746 188 K HN 0.446 nan 8.250 nan 0.000 0.461 189 E N 0.099 120.356 120.200 0.095 0.000 2.422 189 E HA 0.288 4.638 4.350 -0.000 0.000 0.289 189 E C -2.194 174.485 176.600 0.131 0.000 0.985 189 E CA -0.343 56.110 56.400 0.088 0.000 0.812 189 E CB 1.165 30.902 29.700 0.062 0.000 1.226 189 E HN 0.061 nan 8.360 nan 0.000 0.419 190 L N 2.486 123.779 121.223 0.117 0.000 2.354 190 L HA 0.914 5.254 4.340 -0.000 0.000 0.269 190 L C -1.297 175.632 176.870 0.099 0.000 1.005 190 L CA -0.377 54.553 54.840 0.150 0.000 0.819 190 L CB 2.015 44.153 42.059 0.132 0.000 1.311 190 L HN 0.473 nan 8.230 nan 0.000 0.423 191 S N 5.023 120.784 115.700 0.102 0.000 2.775 191 S HA 0.567 5.037 4.470 -0.000 0.000 0.277 191 S C -1.073 173.550 174.600 0.038 0.000 1.156 191 S CA -0.504 57.728 58.200 0.053 0.000 1.081 191 S CB 0.639 63.858 63.200 0.033 0.000 1.054 191 S HN 0.557 nan 8.310 nan 0.000 0.482 192 I N 5.266 125.851 120.570 0.024 0.000 2.405 192 I HA 0.338 4.508 4.170 -0.000 0.000 0.280 192 I C 0.477 176.588 176.117 -0.011 0.000 1.027 192 I CA -0.528 60.772 61.300 -0.000 0.000 1.161 192 I CB 1.336 39.345 38.000 0.014 0.000 1.300 192 I HN 0.664 nan 8.210 nan 0.000 0.463 193 D N 3.025 123.408 120.400 -0.028 0.000 2.154 193 D HA -0.021 4.619 4.640 -0.000 0.000 0.211 193 D C 0.986 177.274 176.300 -0.020 0.000 0.977 193 D CA 1.366 55.354 54.000 -0.021 0.000 0.869 193 D CB 0.345 41.130 40.800 -0.026 0.000 1.022 193 D HN 0.520 nan 8.370 nan 0.000 0.461 194 T N -1.490 113.044 114.554 -0.032 0.000 2.856 194 T HA 0.334 4.684 4.350 -0.000 0.000 0.283 194 T C -0.077 174.605 174.700 -0.030 0.000 1.008 194 T CA -0.788 61.298 62.100 -0.024 0.000 0.997 194 T CB 2.337 71.192 68.868 -0.021 0.000 0.992 194 T HN -0.107 nan 8.240 nan 0.000 0.454 195 S N 1.815 117.508 115.700 -0.010 0.000 2.546 195 S HA 0.481 4.950 4.470 -0.000 0.000 0.290 195 S C 0.201 174.803 174.600 0.004 0.000 1.262 195 S CA -0.077 58.124 58.200 0.002 0.000 1.083 195 S CB -1.209 62.000 63.200 0.015 0.000 0.859 195 S HN 1.241 nan 8.310 nan 0.000 0.495 196 A N 3.880 126.706 122.820 0.009 0.000 2.485 196 A HA 0.878 5.198 4.320 -0.000 0.000 0.292 196 A C -0.410 177.285 177.584 0.184 0.000 1.147 196 A CA -0.706 51.355 52.037 0.041 0.000 0.750 196 A CB 2.048 20.998 19.000 -0.083 0.000 1.331 196 A HN 0.943 nan 8.150 nan 0.000 0.419 197 S N -0.658 115.185 115.700 0.238 0.000 2.563 197 S HA 0.680 5.150 4.470 -0.000 0.000 0.279 197 S C -1.241 173.462 174.600 0.170 0.000 1.155 197 S CA 0.046 58.388 58.200 0.237 0.000 0.928 197 S CB 1.305 64.564 63.200 0.098 0.000 1.107 197 S HN 1.685 nan 8.310 nan 0.000 0.462 198 S N 2.103 117.855 115.700 0.086 0.000 2.550 198 S HA 0.803 5.273 4.470 -0.000 0.000 0.270 198 S C -1.373 172.982 174.600 -0.409 0.000 1.145 198 S CA -0.424 57.689 58.200 -0.145 0.000 0.852 198 S CB 1.825 64.991 63.200 -0.057 0.000 1.119 198 S HN 0.701 nan 8.310 nan 0.000 0.465 199 S N 1.890 117.249 115.700 -0.568 0.000 2.501 199 S HA 0.799 5.269 4.470 -0.000 0.000 0.301 199 S C -1.683 172.457 174.600 -0.768 0.000 1.096 199 S CA -0.443 57.465 58.200 -0.487 0.000 1.063 199 S CB 0.864 63.917 63.200 -0.244 0.000 1.042 199 S HN 0.604 nan 8.310 nan 0.000 0.494 200 Y N -0.089 120.168 120.300 -0.072 0.000 2.581 200 Y HA 0.471 5.021 4.550 -0.000 0.000 0.345 200 Y C 0.404 176.293 175.900 -0.020 0.000 1.036 200 Y CA -1.031 57.048 58.100 -0.034 0.000 1.042 200 Y CB 1.522 39.955 38.460 -0.045 0.000 1.289 200 Y HN 0.575 nan 8.280 nan 0.000 0.471 201 S N 1.179 116.994 115.700 0.192 0.000 2.466 201 S HA 0.261 4.731 4.470 -0.000 0.000 0.286 201 S C 1.027 175.710 174.600 0.137 0.000 1.221 201 S CA 0.211 58.484 58.200 0.121 0.000 1.091 201 S CB 0.258 63.522 63.200 0.106 0.000 0.956 201 S HN 0.843 nan 8.310 nan 0.000 0.501 202 A N 4.619 127.496 122.820 0.095 0.000 1.902 202 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 202 A C 1.249 178.910 177.584 0.128 0.000 1.181 202 A CA 1.047 53.151 52.037 0.111 0.000 0.623 202 A CB -0.561 18.468 19.000 0.049 0.000 0.818 202 A HN 0.888 nan 8.150 nan 0.000 0.443 206 K N 1.037 121.395 120.400 -0.071 0.000 2.103 206 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 206 K C 0.908 177.367 176.600 -0.235 0.000 1.048 206 K CA 2.360 58.549 56.287 -0.163 0.000 0.930 206 K CB -0.381 32.092 32.500 -0.045 0.000 0.716 206 K HN 0.340 nan 8.250 nan 0.000 0.444 207 D N 0.276 120.563 120.400 -0.188 0.000 2.149 207 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 207 D C 1.792 177.866 176.300 -0.376 0.000 0.972 207 D CA 1.219 55.107 54.000 -0.188 0.000 0.835 207 D CB -0.083 40.671 40.800 -0.077 0.000 0.966 207 D HN 0.328 nan 8.370 nan 0.000 0.476 208 A N 0.564 123.047 122.820 -0.563 0.000 1.855 208 A HA -0.120 4.199 4.320 -0.000 0.000 0.215 208 A C 2.500 179.330 177.584 -1.257 0.000 1.191 208 A CA 1.201 52.489 52.037 -1.248 0.000 0.613 208 A CB -0.789 17.670 19.000 -0.903 0.000 0.829 208 A HN 0.132 nan 8.150 nan 0.000 0.442 209 V N 0.300 119.695 119.914 -0.865 0.000 2.427 209 V HA -0.235 3.884 4.120 -0.000 0.000 0.248 209 V C 2.495 178.346 176.094 -0.406 0.000 1.051 209 V CA 2.213 64.115 62.300 -0.664 0.000 1.048 209 V CB -0.634 30.701 31.823 -0.813 0.000 0.666 209 V HN 0.620 nan 8.190 nan 0.000 0.456 210 K N 0.277 120.464 120.400 -0.355 0.000 2.103 210 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 210 K C 2.153 178.659 176.600 -0.158 0.000 1.048 210 K CA 1.595 57.754 56.287 -0.213 0.000 0.930 210 K CB -0.568 31.828 32.500 -0.172 0.000 0.716 210 K HN 0.538 nan 8.250 nan 0.000 0.444 211 G N 1.363 110.052 108.800 -0.185 0.000 2.442 211 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 211 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 211 G C 1.399 176.401 174.900 0.169 0.000 1.141 211 G CA 0.767 45.897 45.100 0.048 0.000 0.763 211 G HN 0.258 nan 8.290 nan 0.000 0.554 212 L N 0.052 121.318 121.223 0.071 0.000 2.456 212 L HA 0.071 4.411 4.340 -0.000 0.000 0.224 212 L C 1.277 178.237 176.870 0.151 0.000 1.148 212 L CA 0.101 55.069 54.840 0.215 0.000 0.825 212 L CB -0.314 41.763 42.059 0.031 0.000 0.937 212 L HN 0.098 nan 8.230 nan 0.000 0.450 213 R N 0.870 121.359 120.500 -0.019 0.000 2.421 213 R HA 0.238 4.578 4.340 -0.000 0.000 0.305 213 R C 1.067 177.208 176.300 -0.264 0.000 1.039 213 R CA 0.734 56.771 56.100 -0.106 0.000 1.003 213 R CB 0.305 30.540 30.300 -0.107 0.000 0.959 213 R HN 0.312 nan 8.270 nan 0.000 0.427 214 G N 2.743 111.359 108.800 -0.306 0.000 2.278 214 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.210 214 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.210 214 G C -0.123 174.379 174.900 -0.663 0.000 1.000 214 G CA -0.691 44.093 45.100 -0.528 0.000 0.635 214 G HN 0.498 nan 8.290 nan 0.000 0.495 215 F N 2.718 122.595 119.950 -0.123 0.000 2.307 215 F HA 0.497 5.024 4.527 -0.000 0.000 0.369 215 F C 1.564 177.322 175.800 -0.071 0.000 1.076 215 F CA -0.104 57.828 58.000 -0.114 0.000 1.149 215 F CB 1.597 40.506 39.000 -0.151 0.000 1.410 215 F HN 0.115 nan 8.300 nan 0.000 0.481 216 S N 1.013 116.753 115.700 0.066 0.000 2.507 216 S HA 0.096 4.566 4.470 -0.000 0.000 0.235 216 S C 1.178 175.808 174.600 0.050 0.000 0.988 216 S CA 0.088 58.312 58.200 0.040 0.000 0.944 216 S CB -0.241 62.970 63.200 0.017 0.000 0.762 216 S HN 0.542 nan 8.310 nan 0.000 0.526 217 A N 2.774 125.635 122.820 0.068 0.000 2.429 217 A HA 0.474 4.794 4.320 -0.000 0.000 0.242 217 A C -2.352 175.247 177.584 0.025 0.000 1.088 217 A CA -1.242 50.819 52.037 0.040 0.000 0.784 217 A CB -0.659 18.357 19.000 0.027 0.000 1.038 217 A HN 0.299 nan 8.150 nan 0.000 0.501 218 P HA 0.218 nan 4.420 nan 0.000 0.267 218 P C -0.173 177.124 177.300 -0.006 0.000 1.205 218 P CA 0.426 63.534 63.100 0.014 0.000 0.765 218 P CB 0.654 32.364 31.700 0.015 0.000 0.828 222 S N 3.073 118.628 115.700 -0.242 0.000 2.546 222 S HA 0.980 5.449 4.470 -0.000 0.000 0.272 222 S C -0.970 173.698 174.600 0.115 0.000 1.140 222 S CA -0.792 57.352 58.200 -0.094 0.000 0.920 222 S CB 2.241 65.355 63.200 -0.144 0.000 1.083 222 S HN 1.654 nan 8.310 nan 0.000 0.476 223 F N -0.937 119.022 119.950 0.014 0.000 2.745 223 F HA 0.998 5.525 4.527 -0.000 0.000 0.316 223 F C -0.336 175.548 175.800 0.140 0.000 1.155 223 F CA -0.690 57.383 58.000 0.121 0.000 0.937 223 F CB 0.987 40.112 39.000 0.208 0.000 1.361 223 F HN 0.949 nan 8.300 nan 0.000 0.472 224 G N -0.179 108.762 108.800 0.235 0.000 2.660 224 G HA2 0.413 4.373 3.960 -0.000 0.000 0.290 224 G HA3 0.413 4.373 3.960 -0.000 0.000 0.290 224 G C -1.786 173.238 174.900 0.208 0.000 1.432 224 G CA -0.963 44.177 45.100 0.067 0.000 0.807 224 G HN 0.670 nan 8.290 nan 0.000 0.485 225 E N 1.814 122.081 120.200 0.113 0.000 2.924 225 E HA -0.075 4.275 4.350 -0.000 0.000 0.236 225 E C 0.077 176.728 176.600 0.085 0.000 1.028 225 E CA 0.452 56.912 56.400 0.099 0.000 0.952 225 E CB -0.070 29.662 29.700 0.053 0.000 0.918 225 E HN 0.487 nan 8.360 nan 0.000 0.536 226 N N 1.801 120.542 118.700 0.068 0.000 2.721 226 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 226 N C -0.535 175.022 175.510 0.078 0.000 1.072 226 N CA 0.895 53.962 53.050 0.028 0.000 0.710 226 N CB -1.249 37.244 38.487 0.009 0.000 0.993 226 N HN 0.401 nan 8.380 nan 0.000 0.547 227 L N -1.028 120.292 121.223 0.161 0.000 2.279 227 L HA 0.635 4.974 4.340 -0.000 0.000 0.262 227 L C -1.905 175.190 176.870 0.375 0.000 1.019 227 L CA -2.084 52.888 54.840 0.219 0.000 0.823 227 L CB 1.533 43.714 42.059 0.204 0.000 1.358 227 L HN -0.231 nan 8.230 nan 0.000 0.432 231 I N 5.122 125.487 120.570 -0.343 0.000 2.307 231 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 231 I C -0.407 175.637 176.117 -0.122 0.000 1.021 231 I CA -0.451 60.743 61.300 -0.176 0.000 1.224 231 I CB 0.984 38.930 38.000 -0.090 0.000 1.376 231 I HN 0.491 nan 8.210 nan 0.000 0.470 232 D N 6.779 127.097 120.400 -0.136 0.000 2.780 232 D HA 0.514 5.153 4.640 -0.000 0.000 0.242 232 D C -0.989 175.265 176.300 -0.076 0.000 1.135 232 D CA -0.448 53.505 54.000 -0.078 0.000 0.859 232 D CB 2.625 43.403 40.800 -0.037 0.000 1.530 232 D HN 0.165 nan 8.370 nan 0.000 0.493 233 V N 0.674 120.497 119.914 -0.151 0.000 2.628 233 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 233 V C 0.218 176.062 176.094 -0.416 0.000 1.045 233 V CA -1.007 61.154 62.300 -0.232 0.000 0.905 233 V CB 1.749 33.406 31.823 -0.277 0.000 0.997 233 V HN 0.671 nan 8.190 nan 0.000 0.436 234 E N 2.622 122.579 120.200 -0.404 0.000 2.194 234 E HA 0.540 4.889 4.350 -0.000 0.000 0.284 234 E C 0.248 176.738 176.600 -0.183 0.000 1.035 234 E CA -0.443 55.647 56.400 -0.517 0.000 0.836 234 E CB 1.369 30.864 29.700 -0.342 0.000 1.070 234 E HN 0.943 nan 8.360 nan 0.000 0.401 235 A N 3.589 126.379 122.820 -0.050 0.000 2.507 235 A HA -0.004 4.315 4.320 -0.000 0.000 0.235 235 A C 1.446 179.160 177.584 0.217 0.000 1.070 235 A CA -0.258 51.931 52.037 0.254 0.000 0.768 235 A CB 0.504 19.841 19.000 0.563 0.000 1.011 235 A HN 0.651 nan 8.150 nan 0.000 0.502 236 V N 1.852 121.906 119.914 0.233 0.000 2.252 236 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 236 V C 1.861 178.027 176.094 0.120 0.000 1.056 236 V CA 2.609 64.990 62.300 0.135 0.000 1.022 236 V CB -0.678 31.203 31.823 0.096 0.000 0.641 236 V HN 0.804 nan 8.190 nan 0.000 0.445 237 S N 0.002 115.802 115.700 0.166 0.000 2.596 237 S HA 0.517 4.987 4.470 -0.000 0.000 0.248 237 S C 0.555 175.217 174.600 0.105 0.000 1.162 237 S CA 0.498 58.738 58.200 0.066 0.000 1.185 237 S CB -0.366 62.798 63.200 -0.061 0.000 0.833 237 S HN 1.069 nan 8.310 nan 0.000 0.472 238 G N 0.298 109.204 108.800 0.175 0.000 2.750 238 G HA2 0.366 4.326 3.960 -0.000 0.000 0.686 238 G HA3 0.366 4.326 3.960 -0.000 0.000 0.686 238 G C 0.038 175.164 174.900 0.376 0.000 1.395 238 G CA -0.475 44.743 45.100 0.198 0.000 0.918 238 G HN 1.259 nan 8.290 nan 0.000 0.594 239 G N 1.082 110.038 108.800 0.261 0.000 2.353 239 G HA2 0.516 4.476 3.960 -0.000 0.000 0.615 239 G HA3 0.516 4.476 3.960 -0.000 0.000 0.615 239 G C -0.769 174.225 174.900 0.157 0.000 1.280 239 G CA 0.360 45.614 45.100 0.256 0.000 1.000 239 G HN 1.801 nan 8.290 nan 0.000 0.516 243 F N 6.285 126.126 119.950 -0.182 0.000 2.450 243 F HA 0.576 5.102 4.527 -0.000 0.000 0.332 243 F C -0.878 174.771 175.800 -0.251 0.000 1.093 243 F CA -0.164 57.764 58.000 -0.120 0.000 1.003 243 F CB 1.665 40.595 39.000 -0.115 0.000 1.151 243 F HN 0.347 nan 8.300 nan 0.000 0.474 244 W N 4.566 125.949 121.300 0.139 0.000 2.538 244 W HA 0.674 5.333 4.660 -0.000 0.000 0.322 244 W C -1.132 175.435 176.519 0.079 0.000 1.028 244 W CA -0.394 56.994 57.345 0.072 0.000 1.228 244 W CB 1.483 30.963 29.460 0.033 0.000 1.356 244 W HN 0.157 nan 8.180 nan 0.000 0.452 245 I N 4.235 124.957 120.570 0.254 0.000 2.382 245 I HA 0.421 4.590 4.170 -0.000 0.000 0.285 245 I C 0.544 176.850 176.117 0.316 0.000 1.007 245 I CA -0.990 60.424 61.300 0.191 0.000 1.142 245 I CB 0.958 38.968 38.000 0.017 0.000 1.289 245 I HN 0.451 nan 8.210 nan 0.000 0.453 246 A N 9.444 132.444 122.820 0.299 0.000 2.511 246 A HA 0.433 4.753 4.320 -0.000 0.000 0.242 246 A C -2.163 175.623 177.584 0.337 0.000 1.069 246 A CA -0.768 51.439 52.037 0.283 0.000 0.763 246 A CB -0.415 18.681 19.000 0.161 0.000 1.001 246 A HN 0.450 nan 8.150 nan 0.000 0.498 247 P HA 0.333 nan 4.420 nan 0.000 0.277 247 P C -0.450 176.822 177.300 -0.047 0.000 1.276 247 P CA -0.241 62.847 63.100 -0.020 0.000 0.788 247 P CB 0.775 32.458 31.700 -0.028 0.000 1.114 248 R N -1.010 119.405 120.500 -0.141 0.000 2.939 248 R HA 0.488 4.827 4.340 -0.000 0.000 0.254 248 R C 0.475 176.735 176.300 -0.068 0.000 1.123 248 R CA -1.400 54.652 56.100 -0.080 0.000 1.020 248 R CB 0.389 30.636 30.300 -0.089 0.000 1.206 248 R HN 0.331 nan 8.270 nan 0.000 0.491 249 L N 0.000 121.197 121.223 -0.043 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 249 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 249 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502