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 2efc_1_D DATA FIRST_RESID 8 DATA SEQUENCE SINAKLVLLG DVGAGKSSLV LRFVKDQFVE FQESTIGAAF FSQTLAVNDA DATA SEQUENCE TVKFEIWDTA GQERYHSLAP MYYRGAAAAI IVFDVTNQAS FERAKKWVQE DATA SEQUENCE LQAQGNPNMV MALAGNKSDL LDARKVTAED AQTYAQENGL FFMETSAKTA DATA SEQUENCE TNVKEIFYEI ARRLP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.584 174.600 -0.027 0.000 1.055 8 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 8 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 9 I N 3.275 123.816 120.570 -0.047 0.000 2.410 9 I HA 0.471 4.642 4.170 0.002 0.000 0.286 9 I C -1.295 174.781 176.117 -0.068 0.000 1.009 9 I CA -0.610 60.658 61.300 -0.054 0.000 1.111 9 I CB 1.656 39.611 38.000 -0.074 0.000 1.262 9 I HN 0.249 nan 8.210 nan 0.000 0.443 10 N N 4.918 123.601 118.700 -0.029 0.000 2.455 10 N HA 0.711 5.452 4.740 0.002 0.000 0.280 10 N C -0.694 174.824 175.510 0.012 0.000 1.055 10 N CA -0.485 52.563 53.050 -0.003 0.000 0.961 10 N CB 1.737 40.246 38.487 0.036 0.000 1.121 10 N HN 0.710 nan 8.380 nan 0.000 0.476 11 A N 1.724 124.571 122.820 0.044 0.000 2.335 11 A HA 0.347 4.668 4.320 0.002 0.000 0.304 11 A C -0.534 177.196 177.584 0.244 0.000 1.118 11 A CA -0.797 51.323 52.037 0.139 0.000 0.757 11 A CB 0.726 19.830 19.000 0.172 0.000 1.188 11 A HN 0.635 nan 8.150 nan 0.000 0.460 12 K N 3.234 123.714 120.400 0.133 0.000 2.316 12 K HA 0.499 4.820 4.320 0.002 0.000 0.289 12 K C -1.294 175.341 176.600 0.058 0.000 1.070 12 K CA -0.205 56.115 56.287 0.055 0.000 0.928 12 K CB 0.428 32.828 32.500 -0.167 0.000 1.039 12 K HN 0.706 nan 8.250 nan 0.000 0.480 13 L N 5.603 126.891 121.223 0.108 0.000 2.313 13 L HA 0.407 4.748 4.340 0.002 0.000 0.283 13 L C -1.186 175.726 176.870 0.069 0.000 1.013 13 L CA -0.889 53.972 54.840 0.035 0.000 0.816 13 L CB 1.662 43.660 42.059 -0.101 0.000 1.236 13 L HN 0.390 nan 8.230 nan 0.000 0.419 14 V N 5.718 125.649 119.914 0.029 0.000 2.532 14 V HA 0.408 4.529 4.120 0.002 0.000 0.295 14 V C 0.046 176.141 176.094 0.002 0.000 1.041 14 V CA -0.608 61.747 62.300 0.091 0.000 0.926 14 V CB 1.718 33.597 31.823 0.093 0.000 0.992 14 V HN 0.584 nan 8.190 nan 0.000 0.457 15 L N 5.649 126.887 121.223 0.026 0.000 2.295 15 L HA 0.640 4.982 4.340 0.002 0.000 0.285 15 L C -0.733 176.049 176.870 -0.147 0.000 1.035 15 L CA -0.280 54.530 54.840 -0.051 0.000 0.806 15 L CB 1.188 43.259 42.059 0.020 0.000 1.214 15 L HN 0.400 nan 8.230 nan 0.000 0.426 16 L N 2.704 123.770 121.223 -0.261 0.000 2.401 16 L HA 0.983 5.324 4.340 0.002 0.000 0.266 16 L C 0.058 176.729 176.870 -0.332 0.000 0.991 16 L CA -0.554 53.961 54.840 -0.541 0.000 0.818 16 L CB 2.225 43.638 42.059 -1.075 0.000 1.321 16 L HN 0.770 nan 8.230 nan 0.000 0.413 17 G N 0.804 109.499 108.800 -0.174 0.000 2.350 17 G HA2 0.277 4.238 3.960 0.002 0.000 0.305 17 G HA3 0.277 4.238 3.960 0.002 0.000 0.305 17 G C -2.084 172.949 174.900 0.222 0.000 1.479 17 G CA -0.879 44.316 45.100 0.159 0.000 0.949 17 G HN 0.658 nan 8.290 nan 0.000 0.651 18 D N -0.788 119.760 120.400 0.248 0.000 2.411 18 D HA 0.481 5.122 4.640 0.002 0.000 0.251 18 D C 1.250 177.633 176.300 0.139 0.000 1.201 18 D CA -0.055 54.062 54.000 0.196 0.000 0.996 18 D CB 1.019 41.915 40.800 0.161 0.000 1.101 18 D HN 1.286 nan 8.370 nan 0.000 0.504 19 V N -2.269 117.717 119.914 0.119 0.000 2.872 19 V HA 0.436 4.558 4.120 0.002 0.000 0.307 19 V C 1.414 177.560 176.094 0.086 0.000 1.072 19 V CA 0.611 62.968 62.300 0.095 0.000 1.148 19 V CB 0.037 31.912 31.823 0.087 0.000 0.954 19 V HN 1.249 nan 8.190 nan 0.000 0.490 20 G N 2.788 111.634 108.800 0.076 0.000 2.234 20 G HA2 -0.210 3.751 3.960 0.002 0.000 0.260 20 G HA3 -0.210 3.751 3.960 0.002 0.000 0.260 20 G C 1.073 176.022 174.900 0.082 0.000 0.987 20 G CA 0.994 46.137 45.100 0.072 0.000 0.625 20 G HN 2.047 nan 8.290 nan 0.000 0.532 21 A N -0.223 122.653 122.820 0.093 0.000 1.969 21 A HA 0.477 4.798 4.320 0.002 0.000 0.218 21 A C 2.613 180.238 177.584 0.069 0.000 1.169 21 A CA 2.566 54.659 52.037 0.094 0.000 0.635 21 A CB -0.414 18.659 19.000 0.122 0.000 0.810 21 A HN 2.520 nan 8.150 nan 0.000 0.445 22 G N -1.507 107.340 108.800 0.078 0.000 2.148 22 G HA2 -0.136 3.825 3.960 0.002 0.000 0.120 22 G HA3 -0.136 3.825 3.960 0.002 0.000 0.120 22 G C 0.677 175.631 174.900 0.091 0.000 1.034 22 G CA 0.447 45.600 45.100 0.088 0.000 0.710 22 G HN 0.402 nan 8.290 nan 0.000 0.495 23 K N 0.579 121.027 120.400 0.081 0.000 2.009 23 K HA -0.063 4.258 4.320 0.002 0.000 0.210 23 K C 2.574 179.247 176.600 0.121 0.000 1.049 23 K CA 1.818 58.155 56.287 0.084 0.000 0.929 23 K CB -0.236 32.302 32.500 0.063 0.000 0.714 23 K HN 0.289 nan 8.250 nan 0.000 0.440 24 S N 0.812 116.582 115.700 0.116 0.000 2.368 24 S HA -0.092 4.379 4.470 0.002 0.000 0.224 24 S C 2.152 176.847 174.600 0.158 0.000 1.029 24 S CA 1.319 59.602 58.200 0.138 0.000 0.988 24 S CB -0.126 63.136 63.200 0.103 0.000 0.838 24 S HN 0.218 nan 8.310 nan 0.000 0.462 25 S N 1.727 117.520 115.700 0.156 0.000 2.356 25 S HA -0.024 4.447 4.470 0.002 0.000 0.223 25 S C 1.830 176.560 174.600 0.216 0.000 1.032 25 S CA 0.864 59.192 58.200 0.213 0.000 1.005 25 S CB -0.471 62.906 63.200 0.295 0.000 0.867 25 S HN 0.287 nan 8.310 nan 0.000 0.449 26 L N 1.331 122.664 121.223 0.185 0.000 2.012 26 L HA -0.041 4.300 4.340 0.002 0.000 0.210 26 L C 2.377 179.390 176.870 0.239 0.000 1.073 26 L CA 1.431 56.389 54.840 0.197 0.000 0.748 26 L CB -0.563 41.593 42.059 0.162 0.000 0.891 26 L HN 0.202 nan 8.230 nan 0.000 0.431 27 V N -1.095 118.954 119.914 0.225 0.000 2.379 27 V HA -0.206 3.915 4.120 0.002 0.000 0.245 27 V C 2.399 178.489 176.094 -0.006 0.000 1.044 27 V CA 1.301 63.705 62.300 0.173 0.000 1.036 27 V CB -0.169 31.808 31.823 0.257 0.000 0.664 27 V HN 0.350 nan 8.190 nan 0.000 0.453 28 L N 0.373 121.624 121.223 0.046 0.000 2.012 28 L HA -0.167 4.174 4.340 0.002 0.000 0.210 28 L C 2.671 179.519 176.870 -0.038 0.000 1.073 28 L CA 2.477 57.297 54.840 -0.034 0.000 0.748 28 L CB -1.703 40.408 42.059 0.086 0.000 0.891 28 L HN 0.414 nan 8.230 nan 0.000 0.431 29 R N -0.308 120.239 120.500 0.079 0.000 2.091 29 R HA -0.237 4.104 4.340 0.002 0.000 0.238 29 R C 2.372 178.691 176.300 0.032 0.000 1.136 29 R CA 1.691 57.845 56.100 0.091 0.000 0.959 29 R CB -1.058 29.333 30.300 0.150 0.000 0.856 29 R HN 0.302 nan 8.270 nan 0.000 0.437 30 F N -0.074 119.786 119.950 -0.151 0.000 2.134 30 F HA -0.175 4.354 4.527 0.003 0.000 0.299 30 F C 1.938 177.535 175.800 -0.338 0.000 1.097 30 F CA 1.714 59.538 58.000 -0.294 0.000 1.264 30 F CB -0.061 38.528 39.000 -0.685 0.000 1.001 30 F HN 0.007 nan 8.300 nan 0.000 0.479 31 V N -1.398 118.155 119.914 -0.601 0.000 2.685 31 V HA 0.068 4.189 4.120 0.002 0.000 0.244 31 V C 1.480 177.281 176.094 -0.488 0.000 1.054 31 V CA 1.203 63.051 62.300 -0.754 0.000 1.076 31 V CB -0.286 31.000 31.823 -0.896 0.000 0.725 31 V HN 0.241 nan 8.190 nan 0.000 0.467 32 K N 0.040 120.229 120.400 -0.352 0.000 2.387 32 K HA 0.159 4.480 4.320 0.002 0.000 0.203 32 K C 0.458 176.995 176.600 -0.106 0.000 1.030 32 K CA 0.585 56.754 56.287 -0.197 0.000 1.099 32 K CB 0.149 32.567 32.500 -0.137 0.000 0.863 32 K HN 0.519 nan 8.250 nan 0.000 0.529 33 D N 3.116 123.453 120.400 -0.105 0.000 2.702 33 D HA -0.202 4.439 4.640 0.002 0.000 0.233 33 D C -0.626 175.695 176.300 0.034 0.000 1.164 33 D CA 1.190 55.171 54.000 -0.032 0.000 0.638 33 D CB -0.712 40.061 40.800 -0.045 0.000 1.041 33 D HN 0.526 nan 8.370 nan 0.000 0.422 34 Q N -0.780 119.063 119.800 0.071 0.000 2.451 34 Q HA 0.696 5.037 4.340 0.002 0.000 0.281 34 Q C -0.975 175.185 176.000 0.267 0.000 1.099 34 Q CA -1.181 54.711 55.803 0.149 0.000 0.806 34 Q CB 1.786 30.578 28.738 0.091 0.000 1.419 34 Q HN 0.193 nan 8.270 nan 0.000 0.427 35 F N 1.358 121.395 119.950 0.146 0.000 2.581 35 F HA 0.322 4.850 4.527 0.003 0.000 0.311 35 F C 0.406 176.232 175.800 0.043 0.000 1.113 35 F CA -0.988 57.083 58.000 0.118 0.000 0.935 35 F CB 2.116 41.235 39.000 0.198 0.000 1.232 35 F HN 0.537 nan 8.300 nan 0.000 0.445 36 V N 4.714 124.187 119.914 -0.734 0.000 2.313 36 V HA -0.291 3.830 4.120 0.002 0.000 0.253 36 V C 1.843 177.658 176.094 -0.463 0.000 1.070 36 V CA 2.922 64.891 62.300 -0.553 0.000 1.057 36 V CB -0.326 31.151 31.823 -0.576 0.000 0.653 36 V HN 0.930 nan 8.190 nan 0.000 0.450 37 E N -1.225 118.573 120.200 -0.670 0.000 2.150 37 E HA -0.168 4.183 4.350 0.002 0.000 0.193 37 E C 1.770 178.072 176.600 -0.497 0.000 0.985 37 E CA 1.709 57.775 56.400 -0.558 0.000 0.814 37 E CB -0.113 29.198 29.700 -0.648 0.000 0.752 37 E HN 0.835 nan 8.360 nan 0.000 0.466 38 F N -0.659 119.350 119.950 0.099 0.000 2.717 38 F HA 0.215 4.742 4.527 -0.000 0.000 0.297 38 F C 0.993 176.817 175.800 0.040 0.000 1.113 38 F CA -0.175 57.874 58.000 0.082 0.000 1.319 38 F CB 0.703 39.773 39.000 0.118 0.000 1.097 38 F HN -0.272 nan 8.300 nan 0.000 0.595 39 Q N 0.798 120.681 119.800 0.138 0.000 2.359 39 Q HA 0.281 4.622 4.340 0.002 0.000 0.274 39 Q C -0.990 175.013 176.000 0.005 0.000 1.074 39 Q CA -0.619 55.231 55.803 0.078 0.000 0.810 39 Q CB 2.877 31.673 28.738 0.097 0.000 1.342 39 Q HN 0.054 nan 8.270 nan 0.000 0.427 40 E N 0.598 120.800 120.200 0.005 0.000 2.409 40 E HA 0.147 4.498 4.350 0.002 0.000 0.257 40 E C -0.464 176.130 176.600 -0.010 0.000 1.150 40 E CA 0.227 56.618 56.400 -0.014 0.000 0.942 40 E CB 0.595 30.292 29.700 -0.005 0.000 0.979 40 E HN 0.351 nan 8.360 nan 0.000 0.447 41 S N 0.838 116.528 115.700 -0.017 0.000 2.552 41 S HA 0.047 4.518 4.470 0.002 0.000 0.289 41 S C 0.494 175.102 174.600 0.013 0.000 1.304 41 S CA 0.023 58.221 58.200 -0.004 0.000 1.063 41 S CB 0.650 63.844 63.200 -0.010 0.000 0.848 41 S HN 0.528 nan 8.310 nan 0.000 0.499 42 T N 2.009 116.582 114.554 0.031 0.000 3.311 42 T HA 0.267 4.618 4.350 0.002 0.000 0.239 42 T C 0.570 175.299 174.700 0.048 0.000 0.976 42 T CA -0.009 62.115 62.100 0.040 0.000 1.283 42 T CB 0.046 68.945 68.868 0.051 0.000 1.113 42 T HN 0.655 nan 8.240 nan 0.000 0.392 43 I N 0.019 120.637 120.570 0.079 0.000 3.108 43 I HA 0.807 4.978 4.170 0.002 0.000 0.312 43 I C 0.344 176.501 176.117 0.067 0.000 1.095 43 I CA -1.794 59.547 61.300 0.068 0.000 1.000 43 I CB 0.486 38.538 38.000 0.088 0.000 1.229 43 I HN 0.322 nan 8.210 nan 0.000 0.454 44 G N 0.608 109.409 108.800 0.001 0.000 2.651 44 G HA2 0.508 4.469 3.960 0.002 0.000 0.260 44 G HA3 0.508 4.469 3.960 0.002 0.000 0.260 44 G C 0.046 174.912 174.900 -0.057 0.000 1.216 44 G CA 0.076 45.164 45.100 -0.020 0.000 0.913 44 G HN 1.232 nan 8.290 nan 0.000 0.535 45 A N -1.043 121.763 122.820 -0.023 0.000 2.603 45 A HA 0.625 4.946 4.320 0.002 0.000 0.277 45 A C 1.780 179.365 177.584 0.001 0.000 1.158 45 A CA 1.101 53.190 52.037 0.087 0.000 0.962 45 A CB 0.123 19.278 19.000 0.260 0.000 1.189 45 A HN 1.155 nan 8.150 nan 0.000 0.552 46 A N -0.647 122.124 122.820 -0.083 0.000 1.968 46 A HA 0.401 4.722 4.320 0.002 0.000 0.217 46 A C 0.411 178.000 177.584 0.007 0.000 1.169 46 A CA 0.996 53.018 52.037 -0.025 0.000 0.638 46 A CB -0.187 18.788 19.000 -0.042 0.000 0.812 46 A HN 0.837 nan 8.150 nan 0.000 0.446 47 F N -1.696 118.048 119.950 -0.344 0.000 2.581 47 F HA 0.625 5.152 4.527 0.001 0.000 0.311 47 F C -1.856 173.645 175.800 -0.498 0.000 1.113 47 F CA -1.487 56.327 58.000 -0.310 0.000 0.935 47 F CB 1.410 40.219 39.000 -0.319 0.000 1.232 47 F HN -0.046 nan 8.300 nan 0.000 0.445 48 F N 2.544 122.059 119.950 -0.726 0.000 2.608 48 F HA 0.456 4.982 4.527 -0.000 0.000 0.309 48 F C -0.406 175.043 175.800 -0.586 0.000 1.103 48 F CA -0.817 56.916 58.000 -0.445 0.000 0.954 48 F CB 2.465 41.359 39.000 -0.176 0.000 1.267 48 F HN 0.250 nan 8.300 nan 0.000 0.444 49 S N 2.062 117.724 115.700 -0.063 0.000 2.442 49 S HA 0.588 5.059 4.470 0.002 0.000 0.297 49 S C -1.031 173.613 174.600 0.073 0.000 1.131 49 S CA -0.454 57.758 58.200 0.021 0.000 1.092 49 S CB 1.292 64.552 63.200 0.101 0.000 0.998 49 S HN 0.531 nan 8.310 nan 0.000 0.478 50 Q N 2.390 122.252 119.800 0.104 0.000 2.263 50 Q HA 0.425 4.766 4.340 0.002 0.000 0.266 50 Q C -0.974 175.079 176.000 0.087 0.000 1.002 50 Q CA -0.310 55.520 55.803 0.045 0.000 0.790 50 Q CB 1.396 30.101 28.738 -0.055 0.000 1.272 50 Q HN 0.529 nan 8.270 nan 0.000 0.435 51 T N 3.238 117.789 114.554 -0.005 0.000 2.913 51 T HA 0.648 4.999 4.350 0.002 0.000 0.287 51 T C -1.005 173.657 174.700 -0.064 0.000 1.008 51 T CA -0.269 61.808 62.100 -0.038 0.000 1.067 51 T CB 0.594 69.436 68.868 -0.042 0.000 0.996 51 T HN 0.497 nan 8.240 nan 0.000 0.513 52 L N 1.591 122.751 121.223 -0.105 0.000 2.466 52 L HA 0.713 5.054 4.340 0.002 0.000 0.258 52 L C -1.043 175.747 176.870 -0.133 0.000 0.973 52 L CA -0.748 54.001 54.840 -0.153 0.000 0.826 52 L CB 1.764 43.709 42.059 -0.190 0.000 1.372 52 L HN 0.751 nan 8.230 nan 0.000 0.409 53 A N 3.501 126.276 122.820 -0.075 0.000 2.252 53 A HA 0.708 5.029 4.320 0.002 0.000 0.309 53 A C -0.954 176.677 177.584 0.079 0.000 1.285 53 A CA -0.279 51.767 52.037 0.015 0.000 0.900 53 A CB 0.448 19.486 19.000 0.064 0.000 1.157 53 A HN 1.070 nan 8.150 nan 0.000 0.536 54 V N 0.904 120.843 119.914 0.043 0.000 2.524 54 V HA 0.456 4.577 4.120 0.002 0.000 0.297 54 V C -0.109 176.012 176.094 0.045 0.000 1.035 54 V CA -1.147 61.200 62.300 0.078 0.000 0.867 54 V CB 1.156 33.018 31.823 0.066 0.000 1.004 54 V HN 0.852 nan 8.190 nan 0.000 0.426 55 N N 4.384 123.115 118.700 0.052 0.000 2.689 55 N HA -0.252 4.489 4.740 0.002 0.000 0.263 55 N C 0.780 176.301 175.510 0.017 0.000 0.987 55 N CA 1.594 54.663 53.050 0.030 0.000 0.782 55 N CB -0.516 37.985 38.487 0.024 0.000 0.903 55 N HN 1.528 nan 8.380 nan 0.000 0.547 56 D N -3.410 117.000 120.400 0.017 0.000 2.837 56 D HA -0.242 4.399 4.640 0.002 0.000 0.195 56 D C -0.320 175.980 176.300 0.001 0.000 1.033 56 D CA 1.874 55.880 54.000 0.008 0.000 1.021 56 D CB -1.287 39.517 40.800 0.006 0.000 1.101 56 D HN 0.714 nan 8.370 nan 0.000 0.431 57 A N 0.239 123.057 122.820 -0.003 0.000 2.332 57 A HA 0.636 4.957 4.320 0.002 0.000 0.300 57 A C 0.198 177.762 177.584 -0.033 0.000 1.153 57 A CA 0.079 52.106 52.037 -0.016 0.000 0.764 57 A CB 1.377 20.367 19.000 -0.016 0.000 1.174 57 A HN 0.175 nan 8.150 nan 0.000 0.467 58 T N 1.256 115.786 114.554 -0.040 0.000 2.926 58 T HA 0.332 4.683 4.350 0.002 0.000 0.307 58 T C 0.020 174.655 174.700 -0.107 0.000 1.059 58 T CA 0.362 62.424 62.100 -0.064 0.000 1.122 58 T CB 0.967 69.806 68.868 -0.049 0.000 0.972 58 T HN 1.073 nan 8.240 nan 0.000 0.545 59 V N 3.823 123.633 119.914 -0.173 0.000 2.483 59 V HA 0.515 4.636 4.120 0.002 0.000 0.297 59 V C -0.479 175.423 176.094 -0.320 0.000 1.027 59 V CA -0.888 61.234 62.300 -0.297 0.000 0.855 59 V CB 1.493 33.029 31.823 -0.479 0.000 0.995 59 V HN 0.806 nan 8.190 nan 0.000 0.424 60 K N 6.270 126.532 120.400 -0.229 0.000 2.268 60 K HA 0.424 4.745 4.320 0.002 0.000 0.276 60 K C -1.344 175.219 176.600 -0.063 0.000 1.080 60 K CA -0.519 55.704 56.287 -0.107 0.000 0.910 60 K CB 0.442 32.929 32.500 -0.020 0.000 1.163 60 K HN 0.593 nan 8.250 nan 0.000 0.465 61 F N 2.618 122.615 119.950 0.078 0.000 2.424 61 F HA 0.171 4.698 4.527 0.001 0.000 0.356 61 F C 0.640 176.500 175.800 0.100 0.000 1.110 61 F CA -0.629 57.437 58.000 0.109 0.000 1.161 61 F CB 1.143 40.241 39.000 0.163 0.000 1.115 61 F HN 0.486 nan 8.300 nan 0.000 0.507 62 E N 4.562 124.978 120.200 0.359 0.000 2.109 62 E HA 0.449 4.800 4.350 0.002 0.000 0.278 62 E C -1.044 175.745 176.600 0.315 0.000 0.954 62 E CA -0.387 56.177 56.400 0.274 0.000 0.779 62 E CB 0.605 30.562 29.700 0.430 0.000 1.093 62 E HN 0.491 nan 8.360 nan 0.000 0.401 63 I N 4.752 125.390 120.570 0.113 0.000 2.312 63 I HA 0.259 4.430 4.170 0.002 0.000 0.290 63 I C -0.867 175.421 176.117 0.284 0.000 1.008 63 I CA -0.667 60.759 61.300 0.210 0.000 1.226 63 I CB 0.626 38.736 38.000 0.183 0.000 1.371 63 I HN 0.460 nan 8.210 nan 0.000 0.468 64 W N 5.391 126.762 121.300 0.119 0.000 2.291 64 W HA 0.318 4.979 4.660 0.003 0.000 0.312 64 W C 0.158 176.767 176.519 0.149 0.000 1.061 64 W CA -0.607 56.870 57.345 0.220 0.000 1.296 64 W CB 0.683 30.297 29.460 0.257 0.000 1.223 64 W HN 0.345 nan 8.180 nan 0.000 0.421 65 D N 1.892 122.449 120.400 0.262 0.000 2.304 65 D HA 0.400 5.041 4.640 0.002 0.000 0.247 65 D C 0.029 176.363 176.300 0.056 0.000 1.089 65 D CA 0.114 54.194 54.000 0.135 0.000 0.910 65 D CB 1.196 42.048 40.800 0.088 0.000 1.199 65 D HN 0.253 nan 8.370 nan 0.000 0.426 66 T N -0.444 114.071 114.554 -0.065 0.000 2.912 66 T HA 0.742 5.093 4.350 0.002 0.000 0.288 66 T C -0.207 174.384 174.700 -0.182 0.000 1.030 66 T CA -1.087 60.850 62.100 -0.272 0.000 1.020 66 T CB 1.523 70.221 68.868 -0.283 0.000 1.056 66 T HN 0.414 nan 8.240 nan 0.000 0.480 67 A N 0.997 123.679 122.820 -0.231 0.000 2.404 67 A HA 0.595 4.917 4.320 0.002 0.000 0.273 67 A C 1.442 179.095 177.584 0.114 0.000 1.144 67 A CA -0.208 51.791 52.037 -0.063 0.000 0.806 67 A CB -0.302 18.602 19.000 -0.160 0.000 1.080 67 A HN 1.182 nan 8.150 nan 0.000 0.509 68 G N 1.731 110.622 108.800 0.152 0.000 2.623 68 G HA2 0.136 4.097 3.960 0.002 0.000 0.214 68 G HA3 0.136 4.097 3.960 0.002 0.000 0.214 68 G C 0.585 175.644 174.900 0.265 0.000 1.138 68 G CA 0.138 45.378 45.100 0.233 0.000 0.794 68 G HN 0.762 nan 8.290 nan 0.000 0.535 69 Q N 0.323 120.281 119.800 0.263 0.000 2.361 69 Q HA 0.265 4.606 4.340 0.002 0.000 0.276 69 Q C 1.215 177.295 176.000 0.133 0.000 1.022 69 Q CA -0.114 55.801 55.803 0.186 0.000 0.898 69 Q CB 1.060 29.910 28.738 0.187 0.000 1.246 69 Q HN 0.160 nan 8.270 nan 0.000 0.410 70 E N 2.675 122.897 120.200 0.037 0.000 2.114 70 E HA -0.287 4.064 4.350 0.002 0.000 0.199 70 E C 1.530 178.111 176.600 -0.031 0.000 1.008 70 E CA 2.000 58.399 56.400 -0.002 0.000 0.810 70 E CB 0.024 29.695 29.700 -0.048 0.000 0.739 70 E HN 0.660 nan 8.360 nan 0.000 0.456 71 R N -0.967 119.416 120.500 -0.195 0.000 2.241 71 R HA -0.141 4.200 4.340 0.002 0.000 0.224 71 R C 1.198 177.297 176.300 -0.335 0.000 1.101 71 R CA 1.552 57.454 56.100 -0.329 0.000 0.995 71 R CB -0.566 29.435 30.300 -0.498 0.000 0.870 71 R HN 0.316 nan 8.270 nan 0.000 0.463 72 Y N -0.707 119.660 120.300 0.113 0.000 2.485 72 Y HA 0.113 4.664 4.550 0.002 0.000 0.260 72 Y C 1.834 177.848 175.900 0.190 0.000 1.173 72 Y CA -0.249 57.923 58.100 0.121 0.000 1.252 72 Y CB 0.010 38.523 38.460 0.089 0.000 1.123 72 Y HN 0.189 nan 8.280 nan 0.000 0.524 73 H N 1.322 120.504 119.070 0.188 0.000 2.319 73 H HA -0.211 4.346 4.556 0.002 0.000 0.297 73 H C 2.205 177.664 175.328 0.217 0.000 1.097 73 H CA 2.042 58.207 56.048 0.196 0.000 1.285 73 H CB -0.251 29.522 29.762 0.019 0.000 1.368 73 H HN 0.237 nan 8.280 nan 0.000 0.495 74 S N -0.326 115.331 115.700 -0.073 0.000 2.507 74 S HA -0.041 4.431 4.470 0.002 0.000 0.235 74 S C 2.090 176.697 174.600 0.012 0.000 0.988 74 S CA 0.927 59.045 58.200 -0.136 0.000 0.944 74 S CB -0.462 62.701 63.200 -0.061 0.000 0.762 74 S HN 0.474 nan 8.310 nan 0.000 0.526 75 L N 0.603 121.904 121.223 0.130 0.000 2.341 75 L HA 0.188 4.529 4.340 0.002 0.000 0.214 75 L C 3.038 180.063 176.870 0.259 0.000 1.115 75 L CA 0.637 55.596 54.840 0.198 0.000 0.820 75 L CB -0.829 41.394 42.059 0.273 0.000 0.944 75 L HN 0.428 nan 8.230 nan 0.000 0.452 76 A N 1.305 124.283 122.820 0.263 0.000 1.958 76 A HA -0.171 4.150 4.320 0.002 0.000 0.221 76 A C -0.129 177.436 177.584 -0.033 0.000 1.178 76 A CA 1.833 54.052 52.037 0.304 0.000 0.642 76 A CB -1.728 17.631 19.000 0.599 0.000 0.816 76 A HN 0.281 nan 8.150 nan 0.000 0.453 77 P HA -0.158 nan 4.420 nan 0.000 0.218 77 P C 1.494 178.472 177.300 -0.536 0.000 1.148 77 P CA 1.361 63.907 63.100 -0.922 0.000 0.822 77 P CB -0.223 31.256 31.700 -0.369 0.000 0.784 78 M N -3.115 116.371 119.600 -0.190 0.000 2.279 78 M HA -0.163 4.318 4.480 0.002 0.000 0.264 78 M C 1.640 177.828 176.300 -0.187 0.000 1.062 78 M CA 1.821 57.024 55.300 -0.162 0.000 1.099 78 M CB -0.797 31.722 32.600 -0.134 0.000 1.394 78 M HN 0.014 nan 8.290 nan 0.000 0.426 79 Y N -1.152 119.121 120.300 -0.045 0.000 2.314 79 Y HA -0.153 4.398 4.550 0.001 0.000 0.294 79 Y C 2.150 178.034 175.900 -0.027 0.000 1.119 79 Y CA 0.850 59.021 58.100 0.119 0.000 1.179 79 Y CB -0.349 38.243 38.460 0.220 0.000 1.025 79 Y HN 0.309 nan 8.280 nan 0.000 0.541 80 Y N -0.067 120.305 120.300 0.120 0.000 2.466 80 Y HA 0.305 4.856 4.550 0.002 0.000 0.272 80 Y C 0.772 176.638 175.900 -0.057 0.000 1.169 80 Y CA -1.240 56.858 58.100 -0.003 0.000 1.285 80 Y CB -0.662 37.811 38.460 0.021 0.000 1.078 80 Y HN -0.212 nan 8.280 nan 0.000 0.523 81 R N 1.742 122.171 120.500 -0.118 0.000 2.484 81 R HA 0.257 4.598 4.340 0.002 0.000 0.293 81 R C 1.267 177.499 176.300 -0.114 0.000 1.023 81 R CA 1.197 57.243 56.100 -0.089 0.000 1.037 81 R CB -0.297 29.921 30.300 -0.137 0.000 0.951 81 R HN 0.768 nan 8.270 nan 0.000 0.418 82 G N 2.340 111.111 108.800 -0.048 0.000 2.168 82 G HA2 -0.338 3.623 3.960 0.002 0.000 0.257 82 G HA3 -0.338 3.623 3.960 0.002 0.000 0.257 82 G C 0.060 174.908 174.900 -0.087 0.000 0.997 82 G CA 0.241 45.302 45.100 -0.066 0.000 0.708 82 G HN 0.899 nan 8.290 nan 0.000 0.520 83 A N -0.211 122.570 122.820 -0.064 0.000 2.409 83 A HA 0.807 5.128 4.320 0.002 0.000 0.267 83 A C 1.482 179.063 177.584 -0.005 0.000 1.127 83 A CA 0.971 52.969 52.037 -0.065 0.000 0.795 83 A CB 0.783 19.762 19.000 -0.034 0.000 1.061 83 A HN 1.695 nan 8.150 nan 0.000 0.502 84 A N 2.221 125.049 122.820 0.014 0.000 2.066 84 A HA 0.486 4.807 4.320 0.002 0.000 0.218 84 A C 1.114 178.735 177.584 0.062 0.000 1.157 84 A CA 1.481 53.546 52.037 0.047 0.000 0.670 84 A CB -0.212 18.831 19.000 0.071 0.000 0.804 84 A HN 2.129 nan 8.150 nan 0.000 0.453 85 A N -1.954 120.896 122.820 0.050 0.000 2.604 85 A HA 0.741 5.062 4.320 0.002 0.000 0.295 85 A C -0.721 176.845 177.584 -0.030 0.000 1.067 85 A CA 0.077 52.133 52.037 0.033 0.000 0.683 85 A CB 0.713 19.768 19.000 0.090 0.000 1.281 85 A HN 1.548 nan 8.150 nan 0.000 0.407 86 A N 1.008 123.785 122.820 -0.073 0.000 2.455 86 A HA 0.756 5.077 4.320 0.002 0.000 0.300 86 A C -1.121 176.352 177.584 -0.184 0.000 1.040 86 A CA -0.326 51.641 52.037 -0.118 0.000 0.697 86 A CB 0.865 19.798 19.000 -0.111 0.000 1.265 86 A HN 0.813 nan 8.150 nan 0.000 0.407 87 I N 2.713 123.151 120.570 -0.221 0.000 2.330 87 I HA 0.321 4.492 4.170 0.002 0.000 0.289 87 I C -0.872 175.139 176.117 -0.177 0.000 1.001 87 I CA -0.266 60.878 61.300 -0.260 0.000 1.193 87 I CB 1.367 39.142 38.000 -0.375 0.000 1.345 87 I HN 0.491 nan 8.210 nan 0.000 0.461 88 I N 7.425 127.923 120.570 -0.120 0.000 2.307 88 I HA 0.221 4.392 4.170 0.002 0.000 0.287 88 I C -0.178 175.978 176.117 0.065 0.000 1.054 88 I CA -0.460 60.819 61.300 -0.035 0.000 1.218 88 I CB 1.140 39.164 38.000 0.040 0.000 1.398 88 I HN 0.219 nan 8.210 nan 0.000 0.475 89 V N 7.407 127.352 119.914 0.052 0.000 2.509 89 V HA 0.442 4.563 4.120 0.002 0.000 0.284 89 V C -0.162 176.068 176.094 0.227 0.000 1.047 89 V CA -0.468 61.876 62.300 0.072 0.000 0.952 89 V CB 0.990 32.822 31.823 0.015 0.000 0.988 89 V HN 0.549 nan 8.190 nan 0.000 0.469 90 F N 1.412 121.432 119.950 0.116 0.000 2.620 90 F HA 0.770 5.298 4.527 0.002 0.000 0.320 90 F C -0.743 175.127 175.800 0.117 0.000 1.069 90 F CA -1.353 56.731 58.000 0.139 0.000 0.953 90 F CB 1.616 40.742 39.000 0.210 0.000 1.322 90 F HN 0.402 nan 8.300 nan 0.000 0.479 91 D N 1.823 122.343 120.400 0.201 0.000 2.317 91 D HA 0.217 4.858 4.640 0.002 0.000 0.234 91 D C 1.130 177.541 176.300 0.184 0.000 1.112 91 D CA -0.482 53.564 54.000 0.078 0.000 0.840 91 D CB 1.878 42.745 40.800 0.113 0.000 1.078 91 D HN 0.634 nan 8.370 nan 0.000 0.486 92 V N 2.082 122.011 119.914 0.025 0.000 2.828 92 V HA -0.146 3.975 4.120 0.002 0.000 0.260 92 V C 1.589 177.753 176.094 0.116 0.000 1.101 92 V CA 2.037 64.423 62.300 0.142 0.000 1.123 92 V CB -1.591 30.263 31.823 0.051 0.000 0.704 92 V HN 0.694 nan 8.190 nan 0.000 0.493 93 T N -2.807 111.800 114.554 0.087 0.000 3.144 93 T HA 0.147 4.498 4.350 0.002 0.000 0.249 93 T C 0.650 175.396 174.700 0.076 0.000 1.089 93 T CA 0.262 62.401 62.100 0.065 0.000 0.989 93 T CB -0.600 68.297 68.868 0.048 0.000 0.992 93 T HN 0.596 nan 8.240 nan 0.000 0.540 94 N N 0.944 119.713 118.700 0.116 0.000 2.577 94 N HA 0.134 4.875 4.740 0.002 0.000 0.275 94 N C 0.407 175.999 175.510 0.136 0.000 1.091 94 N CA -0.172 52.945 53.050 0.113 0.000 0.843 94 N CB 2.011 40.569 38.487 0.117 0.000 1.295 94 N HN 0.045 nan 8.380 nan 0.000 0.530 95 Q N 3.386 123.239 119.800 0.088 0.000 2.096 95 Q HA -0.043 4.298 4.340 0.002 0.000 0.204 95 Q C 1.776 177.828 176.000 0.088 0.000 0.982 95 Q CA 2.449 58.304 55.803 0.087 0.000 0.850 95 Q CB -0.054 28.712 28.738 0.047 0.000 0.901 95 Q HN 0.733 nan 8.270 nan 0.000 0.422 96 A N -0.206 122.647 122.820 0.055 0.000 1.940 96 A HA -0.214 4.107 4.320 0.002 0.000 0.219 96 A C 2.251 179.854 177.584 0.031 0.000 1.176 96 A CA 2.115 54.164 52.037 0.020 0.000 0.631 96 A CB -1.073 17.935 19.000 0.013 0.000 0.814 96 A HN 0.615 nan 8.150 nan 0.000 0.446 97 S N -1.206 114.558 115.700 0.106 0.000 2.382 97 S HA -0.170 4.301 4.470 0.002 0.000 0.228 97 S C 1.820 176.519 174.600 0.166 0.000 1.027 97 S CA 1.440 59.739 58.200 0.166 0.000 0.991 97 S CB -0.673 62.674 63.200 0.246 0.000 0.823 97 S HN 0.558 nan 8.310 nan 0.000 0.469 98 F N 3.255 123.145 119.950 -0.099 0.000 2.113 98 F HA 0.058 4.586 4.527 0.002 0.000 0.297 98 F C 2.357 177.916 175.800 -0.401 0.000 1.103 98 F CA 1.554 59.258 58.000 -0.494 0.000 1.248 98 F CB -0.470 38.107 39.000 -0.705 0.000 0.999 98 F HN 0.075 nan 8.300 nan 0.000 0.475 99 E N 0.480 120.454 120.200 -0.377 0.000 2.097 99 E HA -0.226 4.125 4.350 0.002 0.000 0.196 99 E C 2.384 178.745 176.600 -0.397 0.000 1.000 99 E CA 1.069 57.204 56.400 -0.442 0.000 0.804 99 E CB -0.572 28.987 29.700 -0.236 0.000 0.740 99 E HN 0.398 nan 8.360 nan 0.000 0.454 100 R N 0.322 120.671 120.500 -0.251 0.000 2.092 100 R HA -0.001 4.340 4.340 0.002 0.000 0.231 100 R C 2.254 178.448 176.300 -0.177 0.000 1.119 100 R CA 1.065 57.025 56.100 -0.233 0.000 0.970 100 R CB -0.491 29.747 30.300 -0.103 0.000 0.864 100 R HN 0.170 nan 8.270 nan 0.000 0.440 101 A N 1.275 124.044 122.820 -0.086 0.000 1.908 101 A HA -0.203 4.118 4.320 0.002 0.000 0.218 101 A C 2.089 179.584 177.584 -0.149 0.000 1.181 101 A CA 1.590 53.646 52.037 0.033 0.000 0.627 101 A CB -0.269 18.764 19.000 0.055 0.000 0.818 101 A HN 0.225 nan 8.150 nan 0.000 0.445 102 K N -0.182 119.905 120.400 -0.523 0.000 2.057 102 K HA -0.100 4.221 4.320 0.002 0.000 0.206 102 K C 2.069 178.513 176.600 -0.261 0.000 1.050 102 K CA 1.582 57.485 56.287 -0.641 0.000 0.935 102 K CB -0.122 31.691 32.500 -1.146 0.000 0.715 102 K HN 0.455 nan 8.250 nan 0.000 0.439 103 K N -0.305 119.919 120.400 -0.293 0.000 2.026 103 K HA -0.171 4.150 4.320 0.002 0.000 0.208 103 K C 1.928 178.427 176.600 -0.169 0.000 1.048 103 K CA 1.727 57.857 56.287 -0.262 0.000 0.929 103 K CB -0.218 32.039 32.500 -0.404 0.000 0.713 103 K HN 0.246 nan 8.250 nan 0.000 0.439 104 W N 0.836 122.082 121.300 -0.090 0.000 2.318 104 W HA -0.260 4.402 4.660 0.002 0.000 0.313 104 W C 2.169 178.649 176.519 -0.065 0.000 1.221 104 W CA 0.489 57.802 57.345 -0.053 0.000 1.266 104 W CB -0.573 28.863 29.460 -0.039 0.000 1.150 104 W HN -0.155 nan 8.180 nan 0.000 0.496 105 V N 0.257 120.295 119.914 0.206 0.000 2.287 105 V HA -0.380 3.741 4.120 0.002 0.000 0.248 105 V C 2.053 178.203 176.094 0.094 0.000 1.053 105 V CA 2.254 64.640 62.300 0.143 0.000 1.027 105 V CB -1.057 30.904 31.823 0.228 0.000 0.646 105 V HN 0.261 nan 8.190 nan 0.000 0.447 106 Q N -0.539 119.313 119.800 0.087 0.000 2.124 106 Q HA -0.250 4.091 4.340 0.002 0.000 0.202 106 Q C 2.336 178.357 176.000 0.035 0.000 0.977 106 Q CA 1.981 57.813 55.803 0.049 0.000 0.850 106 Q CB -0.187 28.568 28.738 0.029 0.000 0.901 106 Q HN 0.738 nan 8.270 nan 0.000 0.429 107 E N 0.428 120.658 120.200 0.049 0.000 2.107 107 E HA -0.155 4.196 4.350 0.002 0.000 0.191 107 E C 1.797 178.394 176.600 -0.005 0.000 0.982 107 E CA 0.565 57.007 56.400 0.070 0.000 0.809 107 E CB 0.042 29.839 29.700 0.161 0.000 0.756 107 E HN 0.327 nan 8.360 nan 0.000 0.459 108 L N 0.556 121.738 121.223 -0.069 0.000 2.141 108 L HA -0.190 4.151 4.340 0.002 0.000 0.209 108 L C 2.613 179.439 176.870 -0.072 0.000 1.094 108 L CA 1.089 55.813 54.840 -0.193 0.000 0.763 108 L CB -0.264 41.681 42.059 -0.190 0.000 0.908 108 L HN 0.217 nan 8.230 nan 0.000 0.437 109 Q N -0.390 119.397 119.800 -0.021 0.000 2.079 109 Q HA -0.155 4.186 4.340 0.002 0.000 0.200 109 Q C 2.443 178.450 176.000 0.012 0.000 0.974 109 Q CA 1.593 57.394 55.803 -0.003 0.000 0.840 109 Q CB -0.207 28.531 28.738 -0.000 0.000 0.898 109 Q HN 0.551 nan 8.270 nan 0.000 0.430 110 A N 0.285 123.118 122.820 0.023 0.000 1.968 110 A HA -0.141 4.180 4.320 0.002 0.000 0.217 110 A C 1.814 179.436 177.584 0.063 0.000 1.169 110 A CA 1.144 53.205 52.037 0.040 0.000 0.638 110 A CB 0.104 19.131 19.000 0.045 0.000 0.812 110 A HN 0.215 nan 8.150 nan 0.000 0.446 111 Q N -1.303 118.547 119.800 0.083 0.000 2.288 111 Q HA 0.166 4.507 4.340 0.002 0.000 0.256 111 Q C 1.044 177.174 176.000 0.216 0.000 0.835 111 Q CA 0.655 56.559 55.803 0.170 0.000 0.958 111 Q CB -0.052 28.863 28.738 0.295 0.000 1.125 111 Q HN 0.476 nan 8.270 nan 0.000 0.513 112 G N 2.880 111.736 108.800 0.094 0.000 2.599 112 G HA2 0.244 4.205 3.960 0.002 0.000 0.264 112 G HA3 0.244 4.205 3.960 0.002 0.000 0.264 112 G C 0.018 174.964 174.900 0.076 0.000 1.200 112 G CA -0.486 44.673 45.100 0.098 0.000 0.896 112 G HN 0.219 nan 8.290 nan 0.000 0.536 113 N N 0.752 119.496 118.700 0.073 0.000 2.407 113 N HA 0.107 4.848 4.740 0.002 0.000 0.250 113 N C -2.083 173.447 175.510 0.032 0.000 1.236 113 N CA -1.525 51.553 53.050 0.048 0.000 0.879 113 N CB 0.668 39.179 38.487 0.039 0.000 1.088 113 N HN 0.056 nan 8.380 nan 0.000 0.450 114 P HA -0.035 nan 4.420 nan 0.000 0.222 114 P C -0.111 177.202 177.300 0.022 0.000 1.147 114 P CA 1.042 64.155 63.100 0.022 0.000 0.790 114 P CB 0.209 31.922 31.700 0.021 0.000 0.780 115 N N -1.291 117.424 118.700 0.025 0.000 2.276 115 N HA 0.125 4.866 4.740 0.002 0.000 0.212 115 N C 0.310 175.840 175.510 0.033 0.000 1.127 115 N CA -0.085 52.981 53.050 0.028 0.000 0.834 115 N CB -0.544 37.959 38.487 0.025 0.000 1.014 115 N HN 0.222 nan 8.380 nan 0.000 0.491 116 M N 1.033 120.651 119.600 0.029 0.000 2.238 116 M HA 0.067 4.548 4.480 0.002 0.000 0.350 116 M C -0.569 175.756 176.300 0.041 0.000 1.321 116 M CA 0.038 55.355 55.300 0.029 0.000 1.097 116 M CB 0.619 33.225 32.600 0.010 0.000 1.713 116 M HN -0.244 nan 8.290 nan 0.000 0.455 117 V N 7.551 127.501 119.914 0.059 0.000 2.368 117 V HA 0.241 4.362 4.120 0.002 0.000 0.266 117 V C 0.129 176.257 176.094 0.056 0.000 1.045 117 V CA -0.061 62.295 62.300 0.093 0.000 0.899 117 V CB 0.678 32.583 31.823 0.137 0.000 1.006 117 V HN 0.877 nan 8.190 nan 0.000 0.470 118 M N 4.599 124.222 119.600 0.039 0.000 2.268 118 M HA 0.727 5.208 4.480 0.002 0.000 0.344 118 M C -0.128 176.047 176.300 -0.209 0.000 1.106 118 M CA -0.313 54.952 55.300 -0.058 0.000 1.010 118 M CB 1.954 34.531 32.600 -0.039 0.000 1.649 118 M HN 0.625 nan 8.290 nan 0.000 0.443 119 A N 3.297 125.893 122.820 -0.374 0.000 2.331 119 A HA 0.758 5.080 4.320 0.002 0.000 0.320 119 A C -1.373 175.972 177.584 -0.398 0.000 1.138 119 A CA -0.669 50.898 52.037 -0.783 0.000 0.790 119 A CB 1.035 19.527 19.000 -0.847 0.000 1.206 119 A HN 0.785 nan 8.150 nan 0.000 0.470 120 L N 2.902 123.959 121.223 -0.277 0.000 2.257 120 L HA 0.684 5.025 4.340 0.002 0.000 0.290 120 L C 0.269 177.216 176.870 0.127 0.000 1.044 120 L CA 0.087 54.980 54.840 0.089 0.000 0.810 120 L CB 1.017 43.278 42.059 0.336 0.000 1.193 120 L HN 0.763 nan 8.230 nan 0.000 0.425 121 A N 4.051 126.902 122.820 0.051 0.000 2.258 121 A HA 0.686 5.007 4.320 0.002 0.000 0.316 121 A C 0.323 177.759 177.584 -0.248 0.000 1.279 121 A CA -0.107 51.864 52.037 -0.109 0.000 0.876 121 A CB 0.481 19.373 19.000 -0.180 0.000 1.170 121 A HN 0.844 nan 8.150 nan 0.000 0.520 122 G N 2.429 111.052 108.800 -0.296 0.000 2.546 122 G HA2 0.388 4.349 3.960 0.002 0.000 0.320 122 G HA3 0.388 4.349 3.960 0.002 0.000 0.320 122 G C -0.068 174.556 174.900 -0.460 0.000 0.984 122 G CA -0.328 44.303 45.100 -0.782 0.000 1.183 122 G HN 0.721 nan 8.290 nan 0.000 0.443 123 N N 1.278 119.707 118.700 -0.452 0.000 2.458 123 N HA 0.277 5.018 4.740 0.002 0.000 0.271 123 N C 0.748 176.175 175.510 -0.138 0.000 1.210 123 N CA -0.532 52.390 53.050 -0.213 0.000 0.978 123 N CB 0.521 38.931 38.487 -0.129 0.000 1.206 123 N HN 0.484 nan 8.380 nan 0.000 0.536 124 K N -0.993 119.359 120.400 -0.080 0.000 3.192 124 K HA -0.193 4.128 4.320 0.002 0.000 0.278 124 K C 0.736 177.308 176.600 -0.047 0.000 1.164 124 K CA 0.759 57.018 56.287 -0.046 0.000 0.816 124 K CB -2.328 30.168 32.500 -0.007 0.000 1.256 124 K HN 0.664 nan 8.250 nan 0.000 0.497 125 S N 1.068 116.729 115.700 -0.066 0.000 2.400 125 S HA -0.227 4.245 4.470 0.002 0.000 0.232 125 S C 1.569 176.150 174.600 -0.031 0.000 1.025 125 S CA 1.603 59.776 58.200 -0.045 0.000 0.993 125 S CB -0.303 62.862 63.200 -0.059 0.000 0.808 125 S HN 0.529 nan 8.310 nan 0.000 0.478 126 D N 1.393 121.768 120.400 -0.042 0.000 2.311 126 D HA -0.129 4.512 4.640 0.002 0.000 0.212 126 D C 0.498 176.791 176.300 -0.013 0.000 0.972 126 D CA 0.534 54.515 54.000 -0.032 0.000 0.887 126 D CB -0.393 40.378 40.800 -0.048 0.000 0.915 126 D HN 0.439 nan 8.370 nan 0.000 0.497 127 L N 1.239 122.457 121.223 -0.008 0.000 2.261 127 L HA 0.226 4.567 4.340 0.002 0.000 0.289 127 L C 1.382 178.257 176.870 0.008 0.000 1.059 127 L CA -0.576 54.268 54.840 0.005 0.000 0.816 127 L CB 1.525 43.592 42.059 0.013 0.000 1.191 127 L HN -0.124 nan 8.230 nan 0.000 0.431 128 L N 1.657 122.886 121.223 0.009 0.000 2.185 128 L HA 0.005 4.347 4.340 0.002 0.000 0.198 128 L C 1.594 178.470 176.870 0.011 0.000 1.079 128 L CA 0.635 55.480 54.840 0.009 0.000 0.780 128 L CB -0.161 41.903 42.059 0.008 0.000 0.955 128 L HN 0.535 nan 8.230 nan 0.000 0.462 129 D N 0.764 121.171 120.400 0.012 0.000 2.133 129 D HA -0.190 4.451 4.640 0.002 0.000 0.195 129 D C 1.864 178.171 176.300 0.013 0.000 0.997 129 D CA 1.691 55.699 54.000 0.012 0.000 0.840 129 D CB -0.023 40.784 40.800 0.012 0.000 0.947 129 D HN 0.323 nan 8.370 nan 0.000 0.452 130 A N -0.335 122.495 122.820 0.016 0.000 2.308 130 A HA 0.108 4.429 4.320 0.002 0.000 0.217 130 A C 1.045 178.642 177.584 0.021 0.000 1.216 130 A CA -0.294 51.755 52.037 0.019 0.000 0.864 130 A CB -0.170 18.844 19.000 0.023 0.000 0.902 130 A HN 0.030 nan 8.150 nan 0.000 0.499 131 R N 0.559 121.071 120.500 0.019 0.000 2.585 131 R HA 0.102 4.443 4.340 0.002 0.000 0.275 131 R C 0.240 176.548 176.300 0.014 0.000 1.018 131 R CA 0.462 56.574 56.100 0.021 0.000 1.072 131 R CB 0.383 30.694 30.300 0.018 0.000 0.953 131 R HN 0.073 nan 8.270 nan 0.000 0.419 132 K N 2.828 123.237 120.400 0.014 0.000 2.538 132 K HA 0.140 4.461 4.320 0.002 0.000 0.215 132 K C -0.580 175.994 176.600 -0.044 0.000 1.345 132 K CA 0.124 56.409 56.287 -0.003 0.000 0.985 132 K CB 1.142 33.649 32.500 0.013 0.000 1.116 132 K HN 0.327 nan 8.250 nan 0.000 0.582 133 V N 3.853 123.733 119.914 -0.056 0.000 2.311 133 V HA 0.157 4.278 4.120 0.002 0.000 0.275 133 V C 0.340 176.331 176.094 -0.171 0.000 1.022 133 V CA -0.880 61.295 62.300 -0.209 0.000 0.830 133 V CB 0.887 32.520 31.823 -0.316 0.000 1.012 133 V HN 0.279 nan 8.190 nan 0.000 0.452 134 T N 2.367 116.806 114.554 -0.192 0.000 2.930 134 T HA 0.356 4.707 4.350 0.002 0.000 0.306 134 T C 1.452 176.062 174.700 -0.150 0.000 1.045 134 T CA 0.191 62.221 62.100 -0.118 0.000 1.134 134 T CB 1.531 70.346 68.868 -0.088 0.000 0.961 134 T HN 0.788 nan 8.240 nan 0.000 0.545 135 A N 1.579 124.388 122.820 -0.018 0.000 1.940 135 A HA -0.116 4.205 4.320 0.002 0.000 0.219 135 A C 2.302 179.857 177.584 -0.048 0.000 1.176 135 A CA 1.880 53.954 52.037 0.061 0.000 0.631 135 A CB -1.034 18.105 19.000 0.231 0.000 0.814 135 A HN 1.053 nan 8.150 nan 0.000 0.446 136 E N -0.173 120.008 120.200 -0.031 0.000 2.038 136 E HA -0.271 4.080 4.350 0.002 0.000 0.195 136 E C 1.355 177.915 176.600 -0.067 0.000 1.000 136 E CA 1.603 57.988 56.400 -0.026 0.000 0.803 136 E CB -0.174 29.520 29.700 -0.010 0.000 0.750 136 E HN 0.564 nan 8.360 nan 0.000 0.448 137 D N 0.018 120.343 120.400 -0.125 0.000 2.097 137 D HA -0.147 4.494 4.640 0.002 0.000 0.195 137 D C 1.821 178.078 176.300 -0.072 0.000 0.989 137 D CA 1.438 55.383 54.000 -0.092 0.000 0.827 137 D CB -0.399 40.314 40.800 -0.145 0.000 0.966 137 D HN 0.306 nan 8.370 nan 0.000 0.456 138 A N 0.687 123.270 122.820 -0.395 0.000 1.902 138 A HA -0.229 4.092 4.320 0.002 0.000 0.217 138 A C 2.167 179.524 177.584 -0.379 0.000 1.181 138 A CA 1.998 53.726 52.037 -0.515 0.000 0.623 138 A CB -0.613 17.607 19.000 -1.299 0.000 0.818 138 A HN 0.187 nan 8.150 nan 0.000 0.443 139 Q N -0.226 119.379 119.800 -0.325 0.000 2.046 139 Q HA -0.100 4.241 4.340 0.002 0.000 0.200 139 Q C 1.939 177.987 176.000 0.080 0.000 0.975 139 Q CA 2.637 58.467 55.803 0.045 0.000 0.836 139 Q CB -1.015 27.820 28.738 0.162 0.000 0.896 139 Q HN 0.523 nan 8.270 nan 0.000 0.428 140 T N 0.100 114.684 114.554 0.050 0.000 2.652 140 T HA -0.201 4.150 4.350 0.002 0.000 0.267 140 T C 1.344 176.087 174.700 0.071 0.000 1.039 140 T CA 1.575 63.710 62.100 0.059 0.000 1.153 140 T CB -0.781 68.119 68.868 0.052 0.000 0.863 140 T HN 0.439 nan 8.240 nan 0.000 0.428 141 Y N 2.076 122.380 120.300 0.006 0.000 2.081 141 Y HA -0.164 4.387 4.550 0.002 0.000 0.280 141 Y C 2.622 178.531 175.900 0.016 0.000 1.163 141 Y CA 1.335 59.437 58.100 0.003 0.000 1.135 141 Y CB -0.836 37.624 38.460 -0.001 0.000 0.970 141 Y HN 0.190 nan 8.280 nan 0.000 0.498 142 A N -0.357 122.543 122.820 0.133 0.000 1.908 142 A HA -0.279 4.042 4.320 0.002 0.000 0.218 142 A C 2.099 179.693 177.584 0.018 0.000 1.181 142 A CA 2.013 54.109 52.037 0.098 0.000 0.627 142 A CB -0.802 18.341 19.000 0.239 0.000 0.818 142 A HN 0.539 nan 8.150 nan 0.000 0.445 143 Q N -0.152 119.669 119.800 0.037 0.000 2.079 143 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 143 Q C 1.831 177.808 176.000 -0.037 0.000 0.974 143 Q CA 1.876 57.694 55.803 0.027 0.000 0.840 143 Q CB -0.403 28.365 28.738 0.049 0.000 0.898 143 Q HN 0.796 nan 8.270 nan 0.000 0.430 144 E N -0.375 119.767 120.200 -0.097 0.000 2.265 144 E HA -0.096 4.255 4.350 0.002 0.000 0.196 144 E C 0.595 177.088 176.600 -0.179 0.000 0.996 144 E CA 0.761 57.079 56.400 -0.138 0.000 0.832 144 E CB 0.096 29.687 29.700 -0.180 0.000 0.756 144 E HN 0.313 nan 8.360 nan 0.000 0.491 145 N N -1.044 117.520 118.700 -0.226 0.000 2.238 145 N HA 0.080 4.821 4.740 0.002 0.000 0.235 145 N C 0.465 175.914 175.510 -0.102 0.000 1.209 145 N CA 0.654 53.565 53.050 -0.231 0.000 0.879 145 N CB 1.832 40.040 38.487 -0.464 0.000 1.136 145 N HN 0.205 nan 8.380 nan 0.000 0.517 146 G N 1.476 110.249 108.800 -0.045 0.000 2.179 146 G HA2 -0.260 3.701 3.960 0.002 0.000 0.260 146 G HA3 -0.260 3.701 3.960 0.002 0.000 0.260 146 G C 0.132 175.067 174.900 0.058 0.000 0.977 146 G CA 0.911 46.016 45.100 0.008 0.000 0.641 146 G HN 0.398 nan 8.290 nan 0.000 0.533 147 L N -2.023 119.241 121.223 0.069 0.000 2.267 147 L HA 1.035 5.376 4.340 0.002 0.000 0.264 147 L C 0.250 177.258 176.870 0.230 0.000 1.021 147 L CA -1.772 53.145 54.840 0.129 0.000 0.861 147 L CB 1.168 43.251 42.059 0.040 0.000 1.443 147 L HN 0.387 nan 8.230 nan 0.000 0.475 148 F N -0.970 119.033 119.950 0.089 0.000 2.561 148 F HA 0.684 5.212 4.527 0.001 0.000 0.321 148 F C -1.113 174.809 175.800 0.203 0.000 1.065 148 F CA -1.142 56.930 58.000 0.120 0.000 0.934 148 F CB 1.382 40.420 39.000 0.063 0.000 1.215 148 F HN 0.483 nan 8.300 nan 0.000 0.471 149 F N 4.590 124.626 119.950 0.143 0.000 2.436 149 F HA 0.696 5.224 4.527 0.002 0.000 0.340 149 F C -1.143 174.736 175.800 0.130 0.000 1.113 149 F CA -0.860 57.192 58.000 0.087 0.000 1.022 149 F CB 1.313 40.408 39.000 0.158 0.000 1.128 149 F HN 0.498 nan 8.300 nan 0.000 0.466 150 M N 5.608 124.826 119.600 -0.635 0.000 2.326 150 M HA 0.271 4.752 4.480 0.002 0.000 0.306 150 M C -1.092 174.655 176.300 -0.923 0.000 1.054 150 M CA -0.618 54.285 55.300 -0.662 0.000 0.922 150 M CB 2.482 34.951 32.600 -0.219 0.000 1.632 150 M HN 0.607 nan 8.290 nan 0.000 0.436 151 E N 2.376 122.087 120.200 -0.815 0.000 2.259 151 E HA 0.281 4.632 4.350 0.002 0.000 0.281 151 E C -0.134 176.314 176.600 -0.253 0.000 1.037 151 E CA -0.178 55.954 56.400 -0.445 0.000 0.854 151 E CB 0.884 30.440 29.700 -0.239 0.000 1.051 151 E HN 0.590 nan 8.360 nan 0.000 0.409 152 T N -0.521 113.911 114.554 -0.203 0.000 2.940 152 T HA 0.590 4.941 4.350 0.002 0.000 0.288 152 T C -0.242 174.395 174.700 -0.105 0.000 1.045 152 T CA -0.990 61.032 62.100 -0.130 0.000 1.018 152 T CB 1.872 70.674 68.868 -0.109 0.000 1.151 152 T HN 0.242 nan 8.240 nan 0.000 0.529 153 S N -0.788 114.862 115.700 -0.082 0.000 2.720 153 S HA 0.582 5.053 4.470 0.002 0.000 0.278 153 S C 0.835 175.369 174.600 -0.111 0.000 1.172 153 S CA -0.176 57.964 58.200 -0.101 0.000 1.019 153 S CB 0.828 63.963 63.200 -0.108 0.000 1.049 153 S HN 1.137 nan 8.310 nan 0.000 0.483 154 A N 4.872 127.621 122.820 -0.118 0.000 1.968 154 A HA 0.050 4.372 4.320 0.002 0.000 0.217 154 A C 1.952 179.268 177.584 -0.447 0.000 1.169 154 A CA 1.467 53.444 52.037 -0.099 0.000 0.638 154 A CB -0.427 18.636 19.000 0.105 0.000 0.812 154 A HN 0.830 nan 8.150 nan 0.000 0.446 155 K N -0.102 119.778 120.400 -0.866 0.000 2.002 155 K HA -0.163 4.159 4.320 0.002 0.000 0.209 155 K C 1.860 178.230 176.600 -0.385 0.000 1.048 155 K CA 2.076 57.573 56.287 -1.316 0.000 0.930 155 K CB -0.284 31.697 32.500 -0.866 0.000 0.714 155 K HN 0.556 nan 8.250 nan 0.000 0.438 156 T N -3.138 111.284 114.554 -0.219 0.000 3.086 156 T HA 0.366 4.717 4.350 0.002 0.000 0.250 156 T C 0.893 175.540 174.700 -0.087 0.000 1.074 156 T CA 0.476 62.514 62.100 -0.104 0.000 0.988 156 T CB 0.414 69.236 68.868 -0.077 0.000 0.988 156 T HN 0.389 nan 8.240 nan 0.000 0.530 157 A N 0.398 123.166 122.820 -0.086 0.000 3.172 157 A HA -0.165 4.157 4.320 0.002 0.000 0.263 157 A C 0.670 178.244 177.584 -0.016 0.000 1.215 157 A CA 1.022 53.041 52.037 -0.029 0.000 1.065 157 A CB -2.867 16.123 19.000 -0.016 0.000 1.148 157 A HN 0.625 nan 8.150 nan 0.000 0.904 158 T N 1.378 115.908 114.554 -0.041 0.000 2.853 158 T HA 0.379 4.730 4.350 0.002 0.000 0.298 158 T C 1.082 175.766 174.700 -0.026 0.000 0.978 158 T CA 0.733 62.811 62.100 -0.037 0.000 1.152 158 T CB 0.285 69.122 68.868 -0.052 0.000 0.914 158 T HN 0.740 nan 8.240 nan 0.000 0.539 159 N N 1.171 119.863 118.700 -0.013 0.000 2.713 159 N HA -0.176 4.565 4.740 0.002 0.000 0.251 159 N C 1.065 176.605 175.510 0.050 0.000 1.117 159 N CA 0.792 53.841 53.050 -0.002 0.000 0.770 159 N CB -1.544 36.912 38.487 -0.052 0.000 1.137 159 N HN 0.453 nan 8.380 nan 0.000 0.566 160 V N 0.391 120.363 119.914 0.097 0.000 2.255 160 V HA -0.159 3.962 4.120 0.002 0.000 0.243 160 V C 2.242 178.542 176.094 0.343 0.000 1.038 160 V CA 1.742 64.163 62.300 0.201 0.000 1.008 160 V CB -0.219 31.724 31.823 0.199 0.000 0.645 160 V HN 0.307 nan 8.190 nan 0.000 0.449 161 K N 0.048 120.659 120.400 0.352 0.000 2.074 161 K HA -0.256 4.065 4.320 0.002 0.000 0.209 161 K C 2.176 179.077 176.600 0.502 0.000 1.048 161 K CA 2.000 58.607 56.287 0.534 0.000 0.926 161 K CB -0.225 32.499 32.500 0.373 0.000 0.713 161 K HN 0.492 nan 8.250 nan 0.000 0.444 162 E N 0.998 121.335 120.200 0.229 0.000 2.051 162 E HA -0.163 4.188 4.350 0.002 0.000 0.192 162 E C 1.895 178.610 176.600 0.192 0.000 0.991 162 E CA 0.883 57.370 56.400 0.145 0.000 0.799 162 E CB -0.195 29.527 29.700 0.037 0.000 0.748 162 E HN 0.271 nan 8.360 nan 0.000 0.449 163 I N -0.262 120.386 120.570 0.130 0.000 2.208 163 I HA -0.301 3.870 4.170 0.002 0.000 0.245 163 I C 1.533 177.624 176.117 -0.043 0.000 1.097 163 I CA 1.297 62.616 61.300 0.032 0.000 1.363 163 I CB 0.024 37.925 38.000 -0.167 0.000 1.051 163 I HN 0.045 nan 8.210 nan 0.000 0.413 164 F N -0.254 119.619 119.950 -0.129 0.000 2.113 164 F HA -0.213 4.315 4.527 0.003 0.000 0.297 164 F C 2.200 178.059 175.800 0.098 0.000 1.103 164 F CA 1.605 59.444 58.000 -0.269 0.000 1.248 164 F CB -0.903 37.499 39.000 -0.997 0.000 0.999 164 F HN 0.029 nan 8.300 nan 0.000 0.475 165 Y N 0.035 120.493 120.300 0.264 0.000 2.165 165 Y HA -0.243 4.307 4.550 0.001 0.000 0.286 165 Y C 2.435 178.414 175.900 0.132 0.000 1.155 165 Y CA 1.666 59.896 58.100 0.217 0.000 1.164 165 Y CB -0.624 37.932 38.460 0.159 0.000 0.978 165 Y HN -0.007 nan 8.280 nan 0.000 0.513 166 E N 0.446 120.792 120.200 0.244 0.000 2.204 166 E HA -0.132 4.220 4.350 0.002 0.000 0.194 166 E C 1.897 178.531 176.600 0.056 0.000 0.989 166 E CA 1.063 57.489 56.400 0.043 0.000 0.824 166 E CB -0.449 29.203 29.700 -0.080 0.000 0.756 166 E HN 0.516 nan 8.360 nan 0.000 0.477 167 I N -0.172 120.534 120.570 0.226 0.000 2.286 167 I HA -0.176 3.995 4.170 0.002 0.000 0.245 167 I C 2.206 178.490 176.117 0.278 0.000 1.104 167 I CA 0.878 62.337 61.300 0.265 0.000 1.397 167 I CB -0.275 37.822 38.000 0.161 0.000 1.072 167 I HN 0.154 nan 8.210 nan 0.000 0.417 168 A N 0.481 123.504 122.820 0.337 0.000 1.972 168 A HA -0.210 4.111 4.320 0.002 0.000 0.219 168 A C 2.409 180.044 177.584 0.085 0.000 1.169 168 A CA 1.222 53.377 52.037 0.195 0.000 0.635 168 A CB -0.531 18.530 19.000 0.101 0.000 0.810 168 A HN 0.243 nan 8.150 nan 0.000 0.446 169 R N -0.124 120.431 120.500 0.091 0.000 2.120 169 R HA -0.041 4.300 4.340 0.002 0.000 0.234 169 R C 1.672 177.985 176.300 0.022 0.000 1.123 169 R CA 1.361 57.488 56.100 0.044 0.000 0.975 169 R CB -0.191 30.121 30.300 0.021 0.000 0.866 169 R HN 0.544 nan 8.270 nan 0.000 0.446 170 R N -0.199 120.322 120.500 0.035 0.000 2.334 170 R HA 0.215 4.556 4.340 0.002 0.000 0.216 170 R C 0.312 176.642 176.300 0.049 0.000 0.905 170 R CA -0.233 55.885 56.100 0.030 0.000 1.064 170 R CB 0.242 30.562 30.300 0.033 0.000 1.046 170 R HN 0.067 nan 8.270 nan 0.000 0.508 171 L N 2.744 124.001 121.223 0.056 0.000 2.456 171 L HA 0.132 4.473 4.340 0.002 0.000 0.272 171 L C -1.618 175.268 176.870 0.026 0.000 1.189 171 L CA -1.394 53.475 54.840 0.049 0.000 0.846 171 L CB -0.089 41.993 42.059 0.039 0.000 1.111 171 L HN -0.026 nan 8.230 nan 0.000 0.475 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.110 63.100 0.017 0.000 0.800 172 P CB 0.000 31.712 31.700 0.021 0.000 0.726