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 1id3_1_E DATA FIRST_RESID 38 DATA SEQUENCE PHRYKPGTVA LREIRRFQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AIGALQESVE AYLVSLFEDT NLAAIHAKRV TIQKKEIKLA RRLRGER 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.330 177.300 0.051 0.000 1.155 38 P CA 0.000 63.111 63.100 0.018 0.000 0.800 38 P CB 0.000 31.708 31.700 0.014 0.000 0.726 39 H N 1.648 120.669 119.070 -0.081 0.000 2.457 39 H HA 0.650 5.205 4.556 -0.001 0.000 0.335 39 H C -0.670 174.567 175.328 -0.151 0.000 1.115 39 H CA -0.726 55.236 56.048 -0.142 0.000 1.219 39 H CB 1.003 30.659 29.762 -0.177 0.000 1.471 39 H HN 0.058 nan 8.280 nan 0.000 0.491 40 R N 4.646 125.039 120.500 -0.177 0.000 2.538 40 R HA 0.131 4.470 4.340 -0.001 0.000 0.292 40 R C -1.681 174.405 176.300 -0.358 0.000 1.008 40 R CA -0.692 55.266 56.100 -0.237 0.000 0.896 40 R CB 1.190 31.448 30.300 -0.070 0.000 1.187 40 R HN 0.654 nan 8.270 nan 0.000 0.440 41 Y N 2.541 122.704 120.300 -0.229 0.000 2.336 41 Y HA 0.198 4.748 4.550 -0.001 0.000 0.335 41 Y C 0.915 176.769 175.900 -0.078 0.000 1.046 41 Y CA -0.176 57.825 58.100 -0.165 0.000 1.198 41 Y CB 1.152 39.511 38.460 -0.170 0.000 1.182 41 Y HN 0.162 nan 8.280 nan 0.000 0.502 42 K N 6.111 126.587 120.400 0.127 0.000 2.527 42 K HA -0.021 4.299 4.320 -0.001 0.000 0.278 42 K C -2.320 174.318 176.600 0.063 0.000 0.981 42 K CA -1.248 55.082 56.287 0.071 0.000 1.009 42 K CB -0.143 32.395 32.500 0.063 0.000 0.895 42 K HN 0.390 nan 8.250 nan 0.000 0.493 43 P HA -0.100 nan 4.420 nan 0.000 0.265 43 P C 0.581 177.888 177.300 0.013 0.000 1.193 43 P CA 0.625 63.738 63.100 0.022 0.000 0.765 43 P CB 0.720 32.428 31.700 0.013 0.000 0.823 44 G N 2.210 111.010 108.800 0.001 0.000 2.194 44 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.236 44 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.236 44 G C 0.993 175.879 174.900 -0.024 0.000 0.987 44 G CA 0.472 45.566 45.100 -0.011 0.000 0.635 44 G HN 0.496 nan 8.290 nan 0.000 0.520 45 T N 0.295 114.833 114.554 -0.028 0.000 2.939 45 T HA 0.117 4.466 4.350 -0.001 0.000 0.254 45 T C 2.497 177.102 174.700 -0.158 0.000 1.041 45 T CA 1.627 63.683 62.100 -0.074 0.000 1.142 45 T CB 0.023 68.865 68.868 -0.042 0.000 0.874 45 T HN 0.254 nan 8.240 nan 0.000 0.452 46 V N 1.888 121.704 119.914 -0.164 0.000 2.548 46 V HA -0.031 4.088 4.120 -0.001 0.000 0.249 46 V C 2.849 178.880 176.094 -0.106 0.000 1.055 46 V CA 1.314 63.499 62.300 -0.192 0.000 1.065 46 V CB -1.154 30.581 31.823 -0.146 0.000 0.681 46 V HN 0.469 nan 8.190 nan 0.000 0.462 47 A N 0.302 123.084 122.820 -0.064 0.000 1.892 47 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 47 A C 2.216 179.778 177.584 -0.036 0.000 1.188 47 A CA 2.024 54.040 52.037 -0.035 0.000 0.631 47 A CB -0.633 18.350 19.000 -0.029 0.000 0.822 47 A HN 0.495 nan 8.150 nan 0.000 0.447 48 L N -1.263 119.929 121.223 -0.051 0.000 2.191 48 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 48 L C 2.780 179.609 176.870 -0.068 0.000 1.103 48 L CA 1.357 56.167 54.840 -0.049 0.000 0.769 48 L CB -0.386 41.643 42.059 -0.050 0.000 0.908 48 L HN 0.446 nan 8.230 nan 0.000 0.438 49 R N 0.302 120.740 120.500 -0.104 0.000 2.096 49 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 49 R C 2.066 178.293 176.300 -0.123 0.000 1.127 49 R CA 1.533 57.555 56.100 -0.131 0.000 0.968 49 R CB -0.014 30.176 30.300 -0.182 0.000 0.861 49 R HN 0.424 nan 8.270 nan 0.000 0.440 50 E N 0.218 120.373 120.200 -0.076 0.000 2.051 50 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 50 E C 2.065 178.703 176.600 0.064 0.000 0.991 50 E CA 1.483 57.873 56.400 -0.017 0.000 0.799 50 E CB -0.079 29.698 29.700 0.129 0.000 0.748 50 E HN 0.354 nan 8.360 nan 0.000 0.449 51 I N 0.817 121.421 120.570 0.057 0.000 2.099 51 I HA -0.338 3.831 4.170 -0.001 0.000 0.239 51 I C 2.538 178.669 176.117 0.023 0.000 1.066 51 I CA 1.372 62.711 61.300 0.064 0.000 1.324 51 I CB -0.371 37.639 38.000 0.017 0.000 1.037 51 I HN 0.062 nan 8.210 nan 0.000 0.401 52 R N 0.162 120.645 120.500 -0.028 0.000 2.103 52 R HA -0.237 4.102 4.340 -0.001 0.000 0.242 52 R C 2.449 178.697 176.300 -0.087 0.000 1.142 52 R CA 1.646 57.717 56.100 -0.049 0.000 0.960 52 R CB -0.512 29.750 30.300 -0.064 0.000 0.858 52 R HN 0.377 nan 8.270 nan 0.000 0.439 53 R N 0.484 120.881 120.500 -0.170 0.000 2.082 53 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 53 R C 1.955 178.062 176.300 -0.321 0.000 1.136 53 R CA 1.896 57.800 56.100 -0.328 0.000 0.935 53 R CB -0.326 29.622 30.300 -0.587 0.000 0.842 53 R HN 0.177 nan 8.270 nan 0.000 0.430 54 F N 0.836 120.763 119.950 -0.040 0.000 2.502 54 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 54 F C 2.347 178.130 175.800 -0.029 0.000 1.111 54 F CA 0.740 58.719 58.000 -0.036 0.000 1.445 54 F CB 0.091 39.065 39.000 -0.044 0.000 1.081 54 F HN 0.161 nan 8.300 nan 0.000 0.558 55 Q N 0.036 119.901 119.800 0.109 0.000 2.432 55 Q HA -0.097 4.243 4.340 -0.001 0.000 0.205 55 Q C 1.956 177.975 176.000 0.032 0.000 0.945 55 Q CA 0.522 56.364 55.803 0.066 0.000 0.924 55 Q CB 0.015 28.778 28.738 0.042 0.000 1.016 55 Q HN 0.412 nan 8.270 nan 0.000 0.503 56 K N 0.992 121.395 120.400 0.006 0.000 2.262 56 K HA -0.007 4.312 4.320 -0.001 0.000 0.200 56 K C 0.837 177.437 176.600 -0.001 0.000 1.049 56 K CA 0.515 56.796 56.287 -0.011 0.000 0.979 56 K CB 0.428 32.904 32.500 -0.040 0.000 0.773 56 K HN 0.121 nan 8.250 nan 0.000 0.474 57 S N -0.931 114.777 115.700 0.013 0.000 2.738 57 S HA 0.184 4.654 4.470 -0.001 0.000 0.284 57 S C 0.607 175.239 174.600 0.053 0.000 1.146 57 S CA -0.122 58.095 58.200 0.029 0.000 0.997 57 S CB 1.514 64.735 63.200 0.035 0.000 1.081 57 S HN 0.215 nan 8.310 nan 0.000 0.553 58 T N -2.883 111.699 114.554 0.046 0.000 3.328 58 T HA 0.281 4.630 4.350 -0.001 0.000 0.305 58 T C -0.688 174.031 174.700 0.031 0.000 0.939 58 T CA -0.479 61.644 62.100 0.039 0.000 0.950 58 T CB -0.527 68.355 68.868 0.023 0.000 1.182 58 T HN 0.661 nan 8.240 nan 0.000 0.545 59 E N 1.781 122.007 120.200 0.043 0.000 2.383 59 E HA 0.558 4.907 4.350 -0.001 0.000 0.264 59 E C -0.102 176.505 176.600 0.011 0.000 1.050 59 E CA -0.882 55.534 56.400 0.027 0.000 0.896 59 E CB 0.330 30.053 29.700 0.037 0.000 0.982 59 E HN 0.096 nan 8.360 nan 0.000 0.424 60 L N 1.669 122.879 121.223 -0.021 0.000 2.489 60 L HA -0.070 4.270 4.340 -0.001 0.000 0.285 60 L C 0.864 177.697 176.870 -0.060 0.000 1.259 60 L CA 0.947 55.750 54.840 -0.063 0.000 0.828 60 L CB 0.017 42.016 42.059 -0.100 0.000 1.094 60 L HN 0.686 nan 8.230 nan 0.000 0.524 61 L N 1.721 122.883 121.223 -0.101 0.000 2.966 61 L HA 0.352 4.691 4.340 -0.001 0.000 0.262 61 L C 0.014 176.822 176.870 -0.102 0.000 1.165 61 L CA -0.067 54.705 54.840 -0.114 0.000 0.978 61 L CB 0.147 42.092 42.059 -0.191 0.000 1.337 61 L HN 0.381 nan 8.230 nan 0.000 0.563 62 I N 0.400 120.905 120.570 -0.108 0.000 2.437 62 I HA 0.269 4.438 4.170 -0.001 0.000 0.298 62 I C 0.213 176.310 176.117 -0.034 0.000 0.984 62 I CA -0.788 60.474 61.300 -0.064 0.000 1.214 62 I CB 1.447 39.396 38.000 -0.086 0.000 1.365 62 I HN 0.034 nan 8.210 nan 0.000 0.469 63 R N 4.530 125.041 120.500 0.018 0.000 2.522 63 R HA 0.049 4.389 4.340 -0.001 0.000 0.284 63 R C 0.990 177.333 176.300 0.071 0.000 1.032 63 R CA -0.408 55.713 56.100 0.034 0.000 1.049 63 R CB 0.356 30.680 30.300 0.039 0.000 0.956 63 R HN 0.448 nan 8.270 nan 0.000 0.422 64 K N 2.115 122.547 120.400 0.054 0.000 1.987 64 K HA -0.203 4.117 4.320 -0.001 0.000 0.216 64 K C 1.757 178.432 176.600 0.124 0.000 1.051 64 K CA 1.401 57.739 56.287 0.085 0.000 0.942 64 K CB -0.403 32.127 32.500 0.050 0.000 0.722 64 K HN 0.489 nan 8.250 nan 0.000 0.444 65 L N 1.525 122.791 121.223 0.071 0.000 1.970 65 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 65 L C -0.791 176.104 176.870 0.041 0.000 1.071 65 L CA 2.111 56.978 54.840 0.044 0.000 0.751 65 L CB -2.148 39.926 42.059 0.024 0.000 0.889 65 L HN 0.037 nan 8.230 nan 0.000 0.432 66 P HA -0.256 nan 4.420 nan 0.000 0.216 66 P C 1.744 179.067 177.300 0.038 0.000 1.154 66 P CA 1.624 64.748 63.100 0.040 0.000 0.865 66 P CB -0.246 31.490 31.700 0.060 0.000 0.789 67 F N 0.328 120.259 119.950 -0.032 0.000 2.084 67 F HA -0.179 4.347 4.527 -0.001 0.000 0.296 67 F C 2.591 178.352 175.800 -0.067 0.000 1.111 67 F CA 1.658 59.636 58.000 -0.038 0.000 1.224 67 F CB -1.008 37.976 39.000 -0.027 0.000 0.991 67 F HN -0.127 nan 8.300 nan 0.000 0.471 68 Q N 0.257 120.035 119.800 -0.038 0.000 2.077 68 Q HA -0.293 4.047 4.340 -0.001 0.000 0.206 68 Q C 2.473 178.323 176.000 -0.250 0.000 0.989 68 Q CA 2.158 57.866 55.803 -0.159 0.000 0.853 68 Q CB -0.297 28.404 28.738 -0.061 0.000 0.907 68 Q HN 0.382 nan 8.270 nan 0.000 0.418 69 R N -0.295 120.108 120.500 -0.161 0.000 2.122 69 R HA -0.227 4.112 4.340 -0.001 0.000 0.236 69 R C 2.421 178.596 176.300 -0.208 0.000 1.129 69 R CA 1.846 57.857 56.100 -0.148 0.000 0.925 69 R CB -0.677 29.570 30.300 -0.089 0.000 0.850 69 R HN 0.349 nan 8.270 nan 0.000 0.431 70 L N 0.698 121.772 121.223 -0.247 0.000 1.997 70 L HA -0.227 4.112 4.340 -0.001 0.000 0.216 70 L C 2.145 178.815 176.870 -0.333 0.000 1.074 70 L CA 1.772 56.444 54.840 -0.280 0.000 0.763 70 L CB -0.737 41.118 42.059 -0.339 0.000 0.890 70 L HN 0.073 nan 8.230 nan 0.000 0.434 71 V N 0.354 119.970 119.914 -0.495 0.000 2.231 71 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 71 V C 2.773 178.665 176.094 -0.337 0.000 1.054 71 V CA 2.179 64.211 62.300 -0.446 0.000 1.015 71 V CB -0.938 30.535 31.823 -0.582 0.000 0.638 71 V HN 0.462 nan 8.190 nan 0.000 0.444 72 R N 0.016 120.285 120.500 -0.385 0.000 2.112 72 R HA -0.237 4.102 4.340 -0.001 0.000 0.242 72 R C 2.278 178.509 176.300 -0.116 0.000 1.137 72 R CA 1.962 57.915 56.100 -0.244 0.000 0.944 72 R CB -0.885 29.297 30.300 -0.197 0.000 0.857 72 R HN 0.682 nan 8.270 nan 0.000 0.435 73 E N 0.726 120.844 120.200 -0.136 0.000 2.023 73 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 73 E C 2.068 178.594 176.600 -0.124 0.000 1.003 73 E CA 1.251 57.584 56.400 -0.112 0.000 0.809 73 E CB 0.038 29.670 29.700 -0.113 0.000 0.755 73 E HN 0.125 nan 8.360 nan 0.000 0.449 74 I N 1.267 121.761 120.570 -0.126 0.000 2.151 74 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 74 I C 2.652 178.681 176.117 -0.146 0.000 1.080 74 I CA 1.482 62.707 61.300 -0.124 0.000 1.339 74 I CB -1.746 36.233 38.000 -0.036 0.000 1.039 74 I HN 0.127 nan 8.210 nan 0.000 0.409 75 A N 0.159 123.006 122.820 0.046 0.000 1.898 75 A HA -0.266 4.053 4.320 -0.001 0.000 0.216 75 A C 2.356 179.988 177.584 0.080 0.000 1.181 75 A CA 1.703 53.891 52.037 0.252 0.000 0.620 75 A CB -0.829 18.443 19.000 0.454 0.000 0.819 75 A HN 0.539 nan 8.150 nan 0.000 0.442 76 Q N -0.085 119.716 119.800 0.001 0.000 2.156 76 Q HA -0.297 4.042 4.340 -0.001 0.000 0.211 76 Q C 0.719 176.650 176.000 -0.115 0.000 0.995 76 Q CA 2.211 57.996 55.803 -0.029 0.000 0.877 76 Q CB -0.328 28.380 28.738 -0.049 0.000 0.920 76 Q HN 0.649 nan 8.270 nan 0.000 0.416 77 D N -1.107 119.110 120.400 -0.304 0.000 2.392 77 D HA -0.060 4.580 4.640 -0.001 0.000 0.228 77 D C 0.339 176.345 176.300 -0.490 0.000 1.003 77 D CA 0.844 54.578 54.000 -0.443 0.000 0.917 77 D CB 0.038 40.464 40.800 -0.623 0.000 0.890 77 D HN 0.375 nan 8.370 nan 0.000 0.532 78 F N -0.446 119.513 119.950 0.015 0.000 2.362 78 F HA 0.283 4.810 4.527 -0.001 0.000 0.264 78 F C 1.028 176.831 175.800 0.005 0.000 0.905 78 F CA -0.659 57.346 58.000 0.009 0.000 1.142 78 F CB 0.577 39.584 39.000 0.012 0.000 1.250 78 F HN -0.396 nan 8.300 nan 0.000 0.771 79 K N 1.362 121.894 120.400 0.219 0.000 2.426 79 K HA 0.323 4.643 4.320 -0.001 0.000 0.254 79 K C -0.674 175.973 176.600 0.079 0.000 0.936 79 K CA -0.463 55.890 56.287 0.111 0.000 0.801 79 K CB 1.684 34.230 32.500 0.077 0.000 1.139 79 K HN 0.186 nan 8.250 nan 0.000 0.424 80 T N 0.581 115.164 114.554 0.048 0.000 2.904 80 T HA 0.207 4.556 4.350 -0.001 0.000 0.290 80 T C -0.222 174.500 174.700 0.036 0.000 1.018 80 T CA -0.215 61.907 62.100 0.037 0.000 1.075 80 T CB 0.526 69.406 68.868 0.021 0.000 0.986 80 T HN 0.750 nan 8.240 nan 0.000 0.523 81 D N -0.107 120.317 120.400 0.040 0.000 2.705 81 D HA -0.118 4.522 4.640 -0.001 0.000 0.240 81 D C -0.820 175.504 176.300 0.041 0.000 1.137 81 D CA 0.493 54.515 54.000 0.037 0.000 0.677 81 D CB -1.455 39.358 40.800 0.023 0.000 1.049 81 D HN 0.582 nan 8.370 nan 0.000 0.427 82 L N 0.424 121.689 121.223 0.070 0.000 2.282 82 L HA 0.436 4.775 4.340 -0.001 0.000 0.288 82 L C 0.761 177.689 176.870 0.098 0.000 1.033 82 L CA -0.734 54.131 54.840 0.042 0.000 0.807 82 L CB 1.108 43.176 42.059 0.015 0.000 1.209 82 L HN -0.035 nan 8.230 nan 0.000 0.423 83 R N 3.217 123.733 120.500 0.026 0.000 2.297 83 R HA 0.384 4.724 4.340 -0.001 0.000 0.308 83 R C -1.255 175.064 176.300 0.031 0.000 1.029 83 R CA -0.378 55.770 56.100 0.080 0.000 0.929 83 R CB 1.050 31.373 30.300 0.038 0.000 1.046 83 R HN 0.283 nan 8.270 nan 0.000 0.461 84 F N 1.914 121.873 119.950 0.015 0.000 2.404 84 F HA 0.180 4.706 4.527 -0.001 0.000 0.354 84 F C 0.929 176.741 175.800 0.020 0.000 1.122 84 F CA -0.400 57.612 58.000 0.019 0.000 1.080 84 F CB 1.493 40.506 39.000 0.021 0.000 1.131 84 F HN 0.377 nan 8.300 nan 0.000 0.471 85 Q N 1.601 121.483 119.800 0.136 0.000 2.414 85 Q HA -0.045 4.294 4.340 -0.001 0.000 0.288 85 Q C 1.513 177.599 176.000 0.142 0.000 1.086 85 Q CA 0.430 56.293 55.803 0.101 0.000 0.943 85 Q CB 1.058 29.830 28.738 0.056 0.000 1.282 85 Q HN 0.857 nan 8.270 nan 0.000 0.438 86 S N 1.352 117.112 115.700 0.101 0.000 2.365 86 S HA -0.218 4.252 4.470 -0.001 0.000 0.221 86 S C 1.748 176.408 174.600 0.099 0.000 1.037 86 S CA 2.077 60.333 58.200 0.094 0.000 1.060 86 S CB -0.511 62.727 63.200 0.064 0.000 0.974 86 S HN 0.836 nan 8.310 nan 0.000 0.427 87 S N 2.003 117.752 115.700 0.080 0.000 2.420 87 S HA -0.071 4.398 4.470 -0.001 0.000 0.237 87 S C 2.021 176.680 174.600 0.099 0.000 1.023 87 S CA 1.238 59.483 58.200 0.075 0.000 0.991 87 S CB -1.047 62.185 63.200 0.054 0.000 0.792 87 S HN 0.775 nan 8.310 nan 0.000 0.488 88 A N 1.694 124.593 122.820 0.131 0.000 2.019 88 A HA 0.048 4.367 4.320 -0.001 0.000 0.219 88 A C 2.131 179.842 177.584 0.211 0.000 1.164 88 A CA 1.231 53.373 52.037 0.175 0.000 0.644 88 A CB -0.560 18.578 19.000 0.230 0.000 0.805 88 A HN 0.515 nan 8.150 nan 0.000 0.449 89 I N -0.424 120.259 120.570 0.188 0.000 2.286 89 I HA -0.118 4.051 4.170 -0.001 0.000 0.245 89 I C 2.639 178.863 176.117 0.179 0.000 1.104 89 I CA 1.365 62.769 61.300 0.173 0.000 1.397 89 I CB -1.814 36.255 38.000 0.115 0.000 1.072 89 I HN 0.342 nan 8.210 nan 0.000 0.417 90 G N 0.850 109.720 108.800 0.116 0.000 2.453 90 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.215 90 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.215 90 G C 1.853 176.791 174.900 0.063 0.000 1.201 90 G CA 1.074 46.215 45.100 0.068 0.000 0.784 90 G HN 0.458 nan 8.290 nan 0.000 0.545 91 A N 0.298 123.163 122.820 0.075 0.000 1.986 91 A HA 0.006 4.325 4.320 -0.001 0.000 0.220 91 A C 2.454 180.090 177.584 0.087 0.000 1.171 91 A CA 1.456 53.533 52.037 0.066 0.000 0.640 91 A CB -0.397 18.642 19.000 0.066 0.000 0.811 91 A HN 0.384 nan 8.150 nan 0.000 0.451 92 L N -1.473 119.833 121.223 0.138 0.000 2.027 92 L HA -0.211 4.129 4.340 -0.001 0.000 0.206 92 L C 2.947 179.937 176.870 0.199 0.000 1.074 92 L CA 1.825 56.782 54.840 0.195 0.000 0.745 92 L CB -0.426 41.796 42.059 0.271 0.000 0.898 92 L HN 0.557 nan 8.230 nan 0.000 0.433 93 Q N -0.383 119.492 119.800 0.126 0.000 2.046 93 Q HA -0.209 4.130 4.340 -0.001 0.000 0.200 93 Q C 2.123 178.020 176.000 -0.171 0.000 0.975 93 Q CA 1.244 56.893 55.803 -0.257 0.000 0.836 93 Q CB 0.148 28.577 28.738 -0.516 0.000 0.896 93 Q HN 0.358 nan 8.270 nan 0.000 0.428 94 E N 0.121 120.276 120.200 -0.074 0.000 2.097 94 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 94 E C 1.963 178.561 176.600 -0.005 0.000 1.000 94 E CA 1.198 57.574 56.400 -0.040 0.000 0.804 94 E CB -0.298 29.397 29.700 -0.009 0.000 0.740 94 E HN 0.217 nan 8.360 nan 0.000 0.454 95 S N 0.261 115.975 115.700 0.023 0.000 2.363 95 S HA -0.150 4.319 4.470 -0.001 0.000 0.218 95 S C 2.244 176.891 174.600 0.080 0.000 1.035 95 S CA 1.855 60.085 58.200 0.051 0.000 1.043 95 S CB -0.354 62.882 63.200 0.060 0.000 0.986 95 S HN 0.096 nan 8.310 nan 0.000 0.423 96 V N 2.435 122.407 119.914 0.097 0.000 2.282 96 V HA -0.212 3.908 4.120 -0.001 0.000 0.249 96 V C 2.543 178.713 176.094 0.126 0.000 1.057 96 V CA 2.354 64.748 62.300 0.156 0.000 1.032 96 V CB -1.134 30.808 31.823 0.198 0.000 0.645 96 V HN 0.540 nan 8.190 nan 0.000 0.447 97 E N 0.529 120.735 120.200 0.010 0.000 2.085 97 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 97 E C 2.397 179.015 176.600 0.030 0.000 0.994 97 E CA 1.363 57.757 56.400 -0.010 0.000 0.801 97 E CB -0.376 29.276 29.700 -0.080 0.000 0.743 97 E HN 0.629 nan 8.360 nan 0.000 0.453 98 A N 1.196 124.044 122.820 0.048 0.000 1.883 98 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 98 A C 2.085 179.724 177.584 0.092 0.000 1.186 98 A CA 1.675 53.748 52.037 0.060 0.000 0.624 98 A CB -0.870 18.168 19.000 0.063 0.000 0.822 98 A HN 0.400 nan 8.150 nan 0.000 0.444 99 Y N 0.543 120.838 120.300 -0.009 0.000 2.114 99 Y HA -0.172 4.378 4.550 -0.001 0.000 0.284 99 Y C 1.983 177.856 175.900 -0.045 0.000 1.143 99 Y CA 1.883 59.971 58.100 -0.021 0.000 1.135 99 Y CB -0.590 37.859 38.460 -0.018 0.000 0.980 99 Y HN 0.203 nan 8.280 nan 0.000 0.499 100 L N -1.002 120.093 121.223 -0.214 0.000 2.079 100 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 100 L C 2.380 179.131 176.870 -0.199 0.000 1.081 100 L CA 1.268 55.894 54.840 -0.356 0.000 0.752 100 L CB -0.779 41.224 42.059 -0.093 0.000 0.896 100 L HN 0.148 nan 8.230 nan 0.000 0.433 101 V N -0.391 119.517 119.914 -0.009 0.000 2.358 101 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 101 V C 2.686 178.786 176.094 0.010 0.000 1.047 101 V CA 1.834 64.186 62.300 0.088 0.000 1.035 101 V CB -0.448 31.409 31.823 0.057 0.000 0.658 101 V HN 0.650 nan 8.190 nan 0.000 0.452 102 S N 0.802 116.468 115.700 -0.057 0.000 2.359 102 S HA -0.239 4.230 4.470 -0.001 0.000 0.224 102 S C 1.992 176.511 174.600 -0.136 0.000 1.035 102 S CA 1.906 60.071 58.200 -0.058 0.000 1.018 102 S CB -0.721 62.469 63.200 -0.017 0.000 0.876 102 S HN 0.415 nan 8.310 nan 0.000 0.448 103 L N 0.328 121.348 121.223 -0.339 0.000 2.141 103 L HA 0.241 4.580 4.340 -0.001 0.000 0.209 103 L C 2.095 178.773 176.870 -0.321 0.000 1.094 103 L CA 1.415 55.995 54.840 -0.432 0.000 0.763 103 L CB -0.857 40.723 42.059 -0.800 0.000 0.908 103 L HN 0.336 nan 8.230 nan 0.000 0.437 104 F N 0.159 120.015 119.950 -0.157 0.000 2.146 104 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 104 F C 2.386 178.144 175.800 -0.070 0.000 1.096 104 F CA 1.395 59.333 58.000 -0.102 0.000 1.275 104 F CB -0.119 38.825 39.000 -0.093 0.000 1.008 104 F HN 0.148 nan 8.300 nan 0.000 0.480 105 E N 0.243 120.517 120.200 0.124 0.000 2.049 105 E HA -0.255 4.094 4.350 -0.001 0.000 0.198 105 E C 1.774 178.397 176.600 0.038 0.000 1.007 105 E CA 1.641 58.081 56.400 0.066 0.000 0.809 105 E CB -0.231 29.491 29.700 0.037 0.000 0.749 105 E HN 0.355 nan 8.360 nan 0.000 0.450 106 D N -0.080 120.321 120.400 0.001 0.000 2.149 106 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 106 D C 2.015 178.311 176.300 -0.006 0.000 0.990 106 D CA 1.391 55.382 54.000 -0.016 0.000 0.839 106 D CB -0.411 40.362 40.800 -0.045 0.000 0.948 106 D HN 0.158 nan 8.370 nan 0.000 0.460 107 T N 0.793 115.348 114.554 0.001 0.000 2.674 107 T HA -0.182 4.167 4.350 -0.001 0.000 0.265 107 T C 1.745 176.481 174.700 0.061 0.000 1.039 107 T CA 1.371 63.488 62.100 0.028 0.000 1.150 107 T CB -0.428 68.478 68.868 0.063 0.000 0.864 107 T HN 0.069 nan 8.240 nan 0.000 0.427 108 N N 0.876 119.627 118.700 0.085 0.000 2.272 108 N HA -0.024 4.715 4.740 -0.001 0.000 0.185 108 N C 1.610 177.150 175.510 0.050 0.000 1.014 108 N CA 0.870 53.960 53.050 0.066 0.000 0.870 108 N CB -0.460 38.063 38.487 0.060 0.000 0.975 108 N HN 0.368 nan 8.380 nan 0.000 0.433 109 L N -0.812 120.435 121.223 0.040 0.000 2.179 109 L HA 0.059 4.398 4.340 -0.001 0.000 0.208 109 L C 2.153 179.053 176.870 0.050 0.000 1.096 109 L CA 0.860 55.724 54.840 0.039 0.000 0.779 109 L CB -0.381 41.687 42.059 0.015 0.000 0.922 109 L HN 0.185 nan 8.230 nan 0.000 0.443 110 A N -0.182 122.657 122.820 0.033 0.000 2.066 110 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 110 A C 2.398 180.037 177.584 0.092 0.000 1.157 110 A CA 1.313 53.373 52.037 0.039 0.000 0.670 110 A CB -0.301 18.706 19.000 0.010 0.000 0.804 110 A HN 0.377 nan 8.150 nan 0.000 0.453 111 A N 0.272 123.137 122.820 0.075 0.000 1.831 111 A HA 0.083 4.402 4.320 -0.001 0.000 0.213 111 A C 1.792 179.420 177.584 0.074 0.000 1.223 111 A CA 1.313 53.390 52.037 0.067 0.000 0.604 111 A CB -0.732 18.298 19.000 0.051 0.000 0.878 111 A HN 0.329 nan 8.150 nan 0.000 0.450 112 I N -0.014 120.596 120.570 0.067 0.000 2.367 112 I HA -0.312 3.857 4.170 -0.001 0.000 0.256 112 I C 2.238 178.399 176.117 0.072 0.000 1.132 112 I CA 2.034 63.368 61.300 0.057 0.000 1.397 112 I CB -0.745 37.287 38.000 0.054 0.000 1.074 112 I HN 0.592 nan 8.210 nan 0.000 0.435 113 H N 0.655 119.730 119.070 0.008 0.000 2.321 113 H HA 0.031 4.586 4.556 -0.001 0.000 0.300 113 H C 1.925 177.257 175.328 0.007 0.000 1.087 113 H CA 1.502 57.554 56.048 0.007 0.000 1.319 113 H CB -0.099 29.667 29.762 0.007 0.000 1.379 113 H HN 0.284 nan 8.280 nan 0.000 0.501 114 A N 0.467 123.321 122.820 0.057 0.000 2.324 114 A HA 0.078 4.397 4.320 -0.001 0.000 0.240 114 A C 0.541 178.109 177.584 -0.027 0.000 1.347 114 A CA 0.445 52.481 52.037 -0.001 0.000 1.036 114 A CB -0.854 18.173 19.000 0.045 0.000 0.917 114 A HN 0.611 nan 8.150 nan 0.000 0.519 115 K N -1.257 119.112 120.400 -0.052 0.000 2.975 115 K HA -0.222 4.097 4.320 -0.001 0.000 0.257 115 K C 0.327 176.920 176.600 -0.011 0.000 1.005 115 K CA 1.215 57.479 56.287 -0.038 0.000 0.738 115 K CB -1.094 31.376 32.500 -0.050 0.000 1.236 115 K HN 0.717 nan 8.250 nan 0.000 0.483 116 R N -0.670 119.832 120.500 0.004 0.000 3.006 116 R HA 0.528 4.867 4.340 -0.001 0.000 0.235 116 R C 0.825 177.134 176.300 0.015 0.000 1.362 116 R CA -0.093 56.014 56.100 0.010 0.000 1.067 116 R CB 1.366 31.676 30.300 0.016 0.000 1.396 116 R HN 0.071 nan 8.270 nan 0.000 0.504 117 V N -2.975 116.946 119.914 0.013 0.000 3.355 117 V HA 0.321 4.440 4.120 -0.001 0.000 0.330 117 V C -0.763 175.337 176.094 0.010 0.000 1.479 117 V CA -0.237 62.070 62.300 0.012 0.000 1.150 117 V CB 1.095 32.922 31.823 0.006 0.000 1.044 117 V HN 0.589 nan 8.190 nan 0.000 0.501 118 T N 4.127 118.689 114.554 0.014 0.000 2.815 118 T HA 0.625 4.974 4.350 -0.001 0.000 0.289 118 T C -0.028 174.686 174.700 0.023 0.000 1.000 118 T CA -0.181 61.926 62.100 0.012 0.000 0.958 118 T CB 1.615 70.489 68.868 0.010 0.000 0.944 118 T HN 0.614 nan 8.240 nan 0.000 0.442 119 I N 1.552 122.139 120.570 0.028 0.000 2.598 119 I HA 0.312 4.481 4.170 -0.001 0.000 0.284 119 I C -0.148 175.999 176.117 0.050 0.000 1.140 119 I CA -0.154 61.177 61.300 0.053 0.000 1.420 119 I CB 0.288 38.341 38.000 0.089 0.000 1.387 119 I HN 0.500 nan 8.210 nan 0.000 0.553 120 Q N 4.885 124.713 119.800 0.047 0.000 2.301 120 Q HA 0.224 4.563 4.340 -0.001 0.000 0.267 120 Q C 0.761 176.785 176.000 0.040 0.000 1.035 120 Q CA -0.876 54.950 55.803 0.039 0.000 0.856 120 Q CB 2.628 31.384 28.738 0.030 0.000 1.337 120 Q HN 0.725 nan 8.270 nan 0.000 0.450 121 K N 2.227 122.649 120.400 0.035 0.000 2.189 121 K HA -0.289 4.031 4.320 -0.001 0.000 0.207 121 K C 1.586 178.198 176.600 0.021 0.000 1.046 121 K CA 2.252 58.556 56.287 0.029 0.000 0.928 121 K CB 0.039 32.553 32.500 0.024 0.000 0.720 121 K HN 0.554 nan 8.250 nan 0.000 0.458 122 K N -0.158 120.255 120.400 0.021 0.000 2.365 122 K HA -0.115 4.204 4.320 -0.001 0.000 0.199 122 K C 1.162 177.772 176.600 0.017 0.000 1.045 122 K CA 1.183 57.480 56.287 0.018 0.000 0.962 122 K CB 0.108 32.620 32.500 0.020 0.000 0.759 122 K HN 0.216 nan 8.250 nan 0.000 0.469 123 E N 1.888 122.101 120.200 0.022 0.000 2.016 123 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 123 E C 2.276 178.875 176.600 -0.001 0.000 0.985 123 E CA 0.861 57.273 56.400 0.019 0.000 0.802 123 E CB -0.319 29.403 29.700 0.036 0.000 0.762 123 E HN 0.282 nan 8.360 nan 0.000 0.448 124 I N 1.911 122.476 120.570 -0.008 0.000 2.143 124 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 124 I C 2.192 178.289 176.117 -0.034 0.000 1.068 124 I CA 1.419 62.691 61.300 -0.047 0.000 1.326 124 I CB -1.112 36.852 38.000 -0.059 0.000 1.028 124 I HN 0.073 nan 8.210 nan 0.000 0.412 125 K N 0.697 121.088 120.400 -0.014 0.000 2.001 125 K HA -0.208 4.112 4.320 -0.001 0.000 0.214 125 K C 2.172 178.766 176.600 -0.010 0.000 1.050 125 K CA 1.371 57.653 56.287 -0.008 0.000 0.934 125 K CB -1.176 31.324 32.500 0.000 0.000 0.718 125 K HN 0.246 nan 8.250 nan 0.000 0.443 126 L N 0.981 122.199 121.223 -0.010 0.000 2.046 126 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 126 L C 2.240 179.095 176.870 -0.025 0.000 1.077 126 L CA 2.070 56.901 54.840 -0.015 0.000 0.747 126 L CB -0.845 41.206 42.059 -0.013 0.000 0.896 126 L HN 0.206 nan 8.230 nan 0.000 0.432 127 A N -0.317 122.484 122.820 -0.031 0.000 1.883 127 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 127 A C 2.426 179.987 177.584 -0.038 0.000 1.186 127 A CA 1.930 53.942 52.037 -0.043 0.000 0.624 127 A CB -0.559 18.406 19.000 -0.059 0.000 0.822 127 A HN 0.512 nan 8.150 nan 0.000 0.444 128 R N -1.360 119.119 120.500 -0.034 0.000 2.090 128 R HA -0.057 4.283 4.340 -0.001 0.000 0.228 128 R C 2.387 178.688 176.300 0.002 0.000 1.110 128 R CA 1.283 57.379 56.100 -0.008 0.000 0.973 128 R CB -0.293 30.008 30.300 0.002 0.000 0.869 128 R HN 0.493 nan 8.270 nan 0.000 0.440 129 R N 1.283 121.780 120.500 -0.006 0.000 2.120 129 R HA -0.052 4.288 4.340 -0.001 0.000 0.234 129 R C 1.952 178.248 176.300 -0.007 0.000 1.123 129 R CA 1.242 57.340 56.100 -0.004 0.000 0.975 129 R CB -0.280 30.016 30.300 -0.006 0.000 0.866 129 R HN 0.188 nan 8.270 nan 0.000 0.446 130 L N -0.625 120.590 121.223 -0.013 0.000 2.249 130 L HA 0.086 4.426 4.340 -0.001 0.000 0.207 130 L C 2.067 178.932 176.870 -0.009 0.000 1.090 130 L CA 0.721 55.551 54.840 -0.016 0.000 0.802 130 L CB -0.220 41.820 42.059 -0.031 0.000 0.947 130 L HN 0.139 nan 8.230 nan 0.000 0.453 131 R N 0.790 121.289 120.500 -0.002 0.000 2.280 131 R HA 0.076 4.416 4.340 -0.001 0.000 0.207 131 R C 0.651 176.959 176.300 0.015 0.000 1.043 131 R CA 0.571 56.678 56.100 0.011 0.000 1.006 131 R CB -0.247 30.071 30.300 0.029 0.000 0.885 131 R HN 0.358 nan 8.270 nan 0.000 0.467 132 G N 1.997 110.803 108.800 0.010 0.000 2.738 132 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.262 132 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.262 132 G C -0.575 174.333 174.900 0.013 0.000 1.032 132 G CA -0.467 44.638 45.100 0.008 0.000 1.278 132 G HN 0.399 nan 8.290 nan 0.000 0.537 133 E N 1.060 121.269 120.200 0.015 0.000 3.909 133 E HA 0.302 4.651 4.350 -0.001 0.000 0.236 133 E C 0.654 177.261 176.600 0.013 0.000 1.222 133 E CA -0.440 55.971 56.400 0.018 0.000 1.205 133 E CB 0.962 30.689 29.700 0.045 0.000 1.249 133 E HN 0.653 nan 8.360 nan 0.000 0.411 134 R N 0.000 120.503 120.500 0.006 0.000 2.786 134 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 134 R CA 0.000 56.103 56.100 0.005 0.000 0.921 134 R CB 0.000 30.304 30.300 0.006 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535