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 1j1e_1_F DATA FIRST_RESID 40 DATA SEQUENCE KISASRKLQL KTLLLQIAKQ ELEREAEERR GEKGRALSTR AQPLELAGLG DATA SEQUENCE FAELQDLARQ LHARVDKVDE ERYDIEAKVT KNITEIADLT QKIFDLRXXX DATA SEQUENCE XXXXXXXXRI SADAMMQALL GARAKESLDL RAHLKQVKKE DTEKENREVG DATA SEQUENCE DW 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 40 K HA 0.000 nan 4.320 nan 0.000 0.191 40 K C 0.000 176.600 176.600 0.000 0.000 0.988 40 K CA 0.000 56.287 56.287 0.000 0.000 0.838 40 K CB 0.000 32.500 32.500 0.000 0.000 1.064 41 I N 3.749 124.320 120.570 0.000 0.000 2.886 41 I HA 0.091 4.260 4.170 -0.000 0.000 0.299 41 I C 0.867 176.985 176.117 0.000 0.000 1.044 41 I CA -0.030 61.270 61.300 0.000 0.000 1.310 41 I CB 1.290 39.290 38.000 0.000 0.000 1.441 41 I HN 0.388 nan 8.210 nan 0.000 0.578 42 S N 2.830 118.531 115.700 0.000 0.000 3.361 42 S HA -0.044 4.426 4.470 -0.000 0.000 0.396 42 S C 1.264 175.864 174.600 0.001 0.000 1.165 42 S CA 0.011 58.212 58.200 0.001 0.000 1.192 42 S CB -0.035 63.165 63.200 0.000 0.000 0.843 42 S HN 0.767 nan 8.310 nan 0.000 0.528 43 A N 3.927 126.748 122.820 0.001 0.000 2.084 43 A HA -0.092 4.228 4.320 -0.000 0.000 0.221 43 A C 2.486 180.070 177.584 0.001 0.000 1.161 43 A CA 1.802 53.839 52.037 0.001 0.000 0.653 43 A CB -1.241 17.760 19.000 0.001 0.000 0.802 43 A HN 1.014 nan 8.150 nan 0.000 0.457 44 S N -0.737 114.964 115.700 0.001 0.000 2.400 44 S HA -0.214 4.256 4.470 -0.000 0.000 0.232 44 S C 2.167 176.767 174.600 0.001 0.000 1.025 44 S CA 1.771 59.971 58.200 0.001 0.000 0.993 44 S CB -0.326 62.874 63.200 0.001 0.000 0.808 44 S HN 0.693 nan 8.310 nan 0.000 0.478 45 R N 1.348 121.849 120.500 0.001 0.000 2.061 45 R HA 0.028 4.367 4.340 -0.000 0.000 0.230 45 R C 2.112 178.412 176.300 0.001 0.000 1.140 45 R CA 2.028 58.129 56.100 0.001 0.000 0.940 45 R CB -0.680 29.620 30.300 0.000 0.000 0.839 45 R HN 0.333 nan 8.270 nan 0.000 0.429 46 K N 0.570 120.970 120.400 0.001 0.000 2.052 46 K HA -0.233 4.087 4.320 -0.000 0.000 0.215 46 K C 2.151 178.752 176.600 0.001 0.000 1.053 46 K CA 2.131 58.418 56.287 0.001 0.000 0.934 46 K CB -0.685 31.815 32.500 0.001 0.000 0.717 46 K HN 0.280 nan 8.250 nan 0.000 0.450 47 L N 1.156 122.380 121.223 0.001 0.000 1.990 47 L HA -0.331 4.009 4.340 -0.000 0.000 0.213 47 L C 2.728 179.599 176.870 0.001 0.000 1.072 47 L CA 1.694 56.535 54.840 0.001 0.000 0.755 47 L CB -0.301 41.759 42.059 0.001 0.000 0.889 47 L HN 0.210 nan 8.230 nan 0.000 0.432 48 Q N -0.234 119.566 119.800 0.001 0.000 2.112 48 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 48 Q C 2.023 178.023 176.000 0.001 0.000 0.987 48 Q CA 2.217 58.021 55.803 0.001 0.000 0.858 48 Q CB -0.522 28.217 28.738 0.000 0.000 0.905 48 Q HN 0.515 nan 8.270 nan 0.000 0.420 49 L N 0.310 121.533 121.223 0.001 0.000 1.994 49 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 49 L C 1.933 178.803 176.870 0.001 0.000 1.071 49 L CA 1.954 56.794 54.840 0.000 0.000 0.745 49 L CB -0.507 41.553 42.059 0.001 0.000 0.892 49 L HN 0.149 nan 8.230 nan 0.000 0.431 50 K N -1.563 118.837 120.400 0.001 0.000 1.978 50 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 50 K C 2.081 178.682 176.600 0.001 0.000 1.049 50 K CA 1.991 58.279 56.287 0.001 0.000 0.939 50 K CB -0.850 31.651 32.500 0.001 0.000 0.721 50 K HN 0.321 nan 8.250 nan 0.000 0.441 51 T N 1.212 115.766 114.554 0.001 0.000 2.802 51 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 51 T C 1.665 176.365 174.700 0.000 0.000 1.062 51 T CA 1.151 63.251 62.100 0.001 0.000 1.133 51 T CB -0.116 68.752 68.868 0.001 0.000 0.852 51 T HN 0.115 nan 8.240 nan 0.000 0.485 52 L N -0.242 120.981 121.223 0.000 0.000 2.127 52 L HA 0.160 4.500 4.340 -0.000 0.000 0.203 52 L C 2.371 179.241 176.870 0.000 0.000 1.080 52 L CA 0.414 55.254 54.840 0.000 0.000 0.768 52 L CB -0.428 41.631 42.059 0.000 0.000 0.924 52 L HN 0.266 nan 8.230 nan 0.000 0.444 53 L N -0.163 121.061 121.223 0.000 0.000 2.353 53 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 53 L C 2.005 178.875 176.870 0.000 0.000 1.133 53 L CA 1.657 56.498 54.840 0.000 0.000 0.798 53 L CB -0.248 41.811 42.059 0.000 0.000 0.922 53 L HN 0.157 nan 8.230 nan 0.000 0.445 54 L N -1.779 119.444 121.223 0.000 0.000 2.221 54 L HA -0.044 4.296 4.340 -0.000 0.000 0.202 54 L C 2.370 179.240 176.870 -0.000 0.000 1.074 54 L CA 0.735 55.575 54.840 0.000 0.000 0.795 54 L CB -0.449 41.611 42.059 0.000 0.000 0.960 54 L HN 0.327 nan 8.230 nan 0.000 0.458 55 Q N 0.775 120.575 119.800 -0.000 0.000 2.268 55 Q HA -0.288 4.052 4.340 -0.000 0.000 0.210 55 Q C 2.120 178.119 176.000 -0.000 0.000 0.988 55 Q CA 1.943 57.745 55.803 -0.000 0.000 0.883 55 Q CB -0.034 28.704 28.738 -0.000 0.000 0.911 55 Q HN 0.617 nan 8.270 nan 0.000 0.430 56 I N -0.768 119.802 120.570 -0.000 0.000 2.429 56 I HA -0.099 4.071 4.170 -0.000 0.000 0.247 56 I C 2.143 178.260 176.117 -0.001 0.000 1.099 56 I CA 1.077 62.377 61.300 -0.001 0.000 1.422 56 I CB -0.331 37.669 38.000 -0.000 0.000 1.112 56 I HN 0.262 nan 8.210 nan 0.000 0.430 57 A N 1.530 124.350 122.820 -0.001 0.000 1.903 57 A HA -0.347 3.973 4.320 -0.000 0.000 0.219 57 A C 2.262 179.846 177.584 -0.001 0.000 1.191 57 A CA 2.564 54.600 52.037 -0.001 0.000 0.638 57 A CB -0.779 18.221 19.000 -0.000 0.000 0.823 57 A HN 0.526 nan 8.150 nan 0.000 0.451 58 K N -0.052 120.348 120.400 -0.001 0.000 2.152 58 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 58 K C 2.174 178.773 176.600 -0.001 0.000 1.048 58 K CA 1.998 58.284 56.287 -0.001 0.000 0.933 58 K CB -0.342 32.158 32.500 -0.001 0.000 0.721 58 K HN 0.635 nan 8.250 nan 0.000 0.447 59 Q N 0.332 120.131 119.800 -0.001 0.000 2.084 59 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 59 Q C 1.572 177.572 176.000 -0.001 0.000 0.978 59 Q CA 1.821 57.624 55.803 -0.001 0.000 0.844 59 Q CB -0.003 28.735 28.738 -0.001 0.000 0.898 59 Q HN 0.537 nan 8.270 nan 0.000 0.426 60 E N 0.227 120.427 120.200 -0.001 0.000 2.072 60 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 60 E C 2.120 178.719 176.600 -0.002 0.000 0.982 60 E CA 0.726 57.125 56.400 -0.001 0.000 0.803 60 E CB -0.104 29.595 29.700 -0.001 0.000 0.755 60 E HN 0.237 nan 8.360 nan 0.000 0.453 61 L N 1.870 123.092 121.223 -0.002 0.000 2.021 61 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 61 L C 2.371 179.240 176.870 -0.002 0.000 1.074 61 L CA 2.012 56.850 54.840 -0.002 0.000 0.760 61 L CB -0.401 41.657 42.059 -0.002 0.000 0.889 61 L HN 0.036 nan 8.230 nan 0.000 0.433 62 E N -0.520 119.678 120.200 -0.002 0.000 2.204 62 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 62 E C 2.340 178.939 176.600 -0.002 0.000 0.990 62 E CA 1.292 57.690 56.400 -0.002 0.000 0.821 62 E CB -0.241 29.458 29.700 -0.002 0.000 0.750 62 E HN 0.458 nan 8.360 nan 0.000 0.477 63 R N 0.434 120.933 120.500 -0.002 0.000 2.057 63 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 63 R C 2.295 178.594 176.300 -0.002 0.000 1.136 63 R CA 1.627 57.726 56.100 -0.002 0.000 0.952 63 R CB -0.397 29.902 30.300 -0.002 0.000 0.848 63 R HN 0.274 nan 8.270 nan 0.000 0.430 64 E N -0.069 120.129 120.200 -0.002 0.000 2.219 64 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 64 E C 1.648 178.246 176.600 -0.003 0.000 0.998 64 E CA 1.185 57.583 56.400 -0.003 0.000 0.818 64 E CB -0.055 29.644 29.700 -0.003 0.000 0.741 64 E HN 0.510 nan 8.360 nan 0.000 0.477 65 A N 1.228 124.046 122.820 -0.003 0.000 1.858 65 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 65 A C 2.034 179.616 177.584 -0.003 0.000 1.190 65 A CA 1.433 53.468 52.037 -0.003 0.000 0.617 65 A CB -0.446 18.552 19.000 -0.003 0.000 0.827 65 A HN 0.162 nan 8.150 nan 0.000 0.443 66 E N 0.145 120.343 120.200 -0.003 0.000 2.204 66 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 66 E C 1.940 178.538 176.600 -0.002 0.000 0.990 66 E CA 1.042 57.440 56.400 -0.002 0.000 0.821 66 E CB -0.270 29.429 29.700 -0.002 0.000 0.750 66 E HN 0.754 nan 8.360 nan 0.000 0.477 67 E N 0.253 120.452 120.200 -0.003 0.000 2.016 67 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 67 E C 2.220 178.818 176.600 -0.003 0.000 0.985 67 E CA 0.411 56.809 56.400 -0.003 0.000 0.802 67 E CB -0.151 29.547 29.700 -0.002 0.000 0.762 67 E HN 0.080 nan 8.360 nan 0.000 0.448 68 R N 1.377 121.875 120.500 -0.003 0.000 2.136 68 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 68 R C 2.283 178.581 176.300 -0.004 0.000 1.131 68 R CA 1.935 58.032 56.100 -0.004 0.000 0.937 68 R CB -0.216 30.082 30.300 -0.004 0.000 0.863 68 R HN 0.087 nan 8.270 nan 0.000 0.435 69 R N -0.774 119.724 120.500 -0.003 0.000 2.139 69 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 69 R C 2.353 178.651 176.300 -0.003 0.000 1.145 69 R CA 1.331 57.429 56.100 -0.003 0.000 0.976 69 R CB -0.504 29.794 30.300 -0.003 0.000 0.866 69 R HN 0.482 nan 8.270 nan 0.000 0.449 70 G N 0.903 109.701 108.800 -0.003 0.000 2.394 70 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.214 70 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.214 70 G C 1.257 176.155 174.900 -0.003 0.000 1.176 70 G CA 0.409 45.508 45.100 -0.003 0.000 0.786 70 G HN 0.359 nan 8.290 nan 0.000 0.533 71 E N 0.394 120.593 120.200 -0.003 0.000 2.097 71 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 71 E C 2.289 178.887 176.600 -0.003 0.000 1.000 71 E CA 1.558 57.956 56.400 -0.003 0.000 0.804 71 E CB -0.141 29.557 29.700 -0.003 0.000 0.740 71 E HN 0.489 nan 8.360 nan 0.000 0.454 72 K N -0.405 119.993 120.400 -0.003 0.000 1.985 72 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 72 K C 2.195 178.793 176.600 -0.003 0.000 1.047 72 K CA 1.555 57.839 56.287 -0.004 0.000 0.932 72 K CB -0.509 31.989 32.500 -0.004 0.000 0.716 72 K HN 0.198 nan 8.250 nan 0.000 0.439 73 G N 0.952 109.750 108.800 -0.003 0.000 2.450 73 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 73 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 73 G C 1.464 176.363 174.900 -0.003 0.000 1.130 73 G CA 0.694 45.792 45.100 -0.003 0.000 0.760 73 G HN 0.295 nan 8.290 nan 0.000 0.557 74 R N 0.368 120.867 120.500 -0.002 0.000 2.061 74 R HA 0.035 4.374 4.340 -0.000 0.000 0.230 74 R C 3.070 179.368 176.300 -0.002 0.000 1.140 74 R CA 1.198 57.297 56.100 -0.002 0.000 0.940 74 R CB -0.498 29.801 30.300 -0.002 0.000 0.839 74 R HN 0.326 nan 8.270 nan 0.000 0.429 75 A N 1.009 123.827 122.820 -0.003 0.000 2.024 75 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 75 A C 2.019 179.601 177.584 -0.003 0.000 1.164 75 A CA 1.217 53.252 52.037 -0.003 0.000 0.643 75 A CB -0.352 18.646 19.000 -0.003 0.000 0.806 75 A HN 0.200 nan 8.150 nan 0.000 0.451 76 L N -1.474 119.747 121.223 -0.003 0.000 2.513 76 L HA 0.032 4.372 4.340 -0.000 0.000 0.222 76 L C 2.568 179.436 176.870 -0.003 0.000 1.096 76 L CA 0.770 55.609 54.840 -0.003 0.000 0.857 76 L CB -0.313 41.744 42.059 -0.003 0.000 1.026 76 L HN 0.449 nan 8.230 nan 0.000 0.469 77 S N 0.350 116.048 115.700 -0.002 0.000 2.365 77 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 77 S C 2.013 176.611 174.600 -0.002 0.000 1.039 77 S CA 2.379 60.578 58.200 -0.002 0.000 1.033 77 S CB -0.149 63.050 63.200 -0.002 0.000 0.887 77 S HN 0.442 nan 8.310 nan 0.000 0.447 78 T N 2.448 117.001 114.554 -0.002 0.000 2.699 78 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 78 T C 2.036 176.734 174.700 -0.002 0.000 1.036 78 T CA 1.237 63.336 62.100 -0.002 0.000 1.147 78 T CB -0.296 68.570 68.868 -0.002 0.000 0.862 78 T HN 0.288 nan 8.240 nan 0.000 0.446 79 R N 0.984 121.482 120.500 -0.003 0.000 2.075 79 R HA 0.140 4.480 4.340 -0.000 0.000 0.232 79 R C 2.731 179.028 176.300 -0.004 0.000 1.126 79 R CA 1.234 57.332 56.100 -0.003 0.000 0.963 79 R CB -0.908 29.390 30.300 -0.004 0.000 0.858 79 R HN 0.445 nan 8.270 nan 0.000 0.435 80 A N 1.150 123.968 122.820 -0.003 0.000 2.178 80 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 80 A C 1.249 178.831 177.584 -0.003 0.000 1.157 80 A CA 0.244 52.279 52.037 -0.003 0.000 0.689 80 A CB -0.400 18.599 19.000 -0.003 0.000 0.787 80 A HN 0.367 nan 8.150 nan 0.000 0.465 81 Q N 1.109 120.908 119.800 -0.003 0.000 2.244 81 Q HA 0.176 4.516 4.340 -0.000 0.000 0.276 81 Q C -2.215 173.784 176.000 -0.003 0.000 1.122 81 Q CA -1.712 54.090 55.803 -0.002 0.000 0.920 81 Q CB 0.225 28.962 28.738 -0.002 0.000 1.186 81 Q HN 0.257 nan 8.270 nan 0.000 0.393 82 P HA -0.113 nan 4.420 nan 0.000 0.269 82 P C -0.899 176.399 177.300 -0.003 0.000 1.205 82 P CA 0.215 63.313 63.100 -0.003 0.000 0.780 82 P CB 0.488 32.187 31.700 -0.002 0.000 0.858 83 L N 1.798 123.019 121.223 -0.004 0.000 2.290 83 L HA 0.184 4.524 4.340 -0.000 0.000 0.284 83 L C 0.939 177.807 176.870 -0.003 0.000 1.078 83 L CA -0.089 54.749 54.840 -0.004 0.000 0.815 83 L CB 0.416 42.472 42.059 -0.006 0.000 1.162 83 L HN 0.428 nan 8.230 nan 0.000 0.435 84 E N 4.292 124.491 120.200 -0.003 0.000 2.046 84 E HA 0.259 4.609 4.350 -0.000 0.000 0.279 84 E C -0.414 176.185 176.600 -0.002 0.000 0.989 84 E CA -0.511 55.888 56.400 -0.001 0.000 0.798 84 E CB 0.651 30.351 29.700 -0.000 0.000 1.086 84 E HN 0.496 nan 8.360 nan 0.000 0.399 85 L N 2.596 123.817 121.223 -0.003 0.000 3.410 85 L HA 0.505 4.845 4.340 -0.000 0.000 0.309 85 L C 1.376 178.246 176.870 -0.000 0.000 1.254 85 L CA -0.026 54.812 54.840 -0.004 0.000 1.048 85 L CB -0.372 41.680 42.059 -0.011 0.000 1.442 85 L HN 0.447 nan 8.230 nan 0.000 0.615 86 A N 1.358 124.180 122.820 0.003 0.000 1.884 86 A HA -0.036 4.283 4.320 -0.000 0.000 0.219 86 A C 1.947 179.538 177.584 0.011 0.000 1.197 86 A CA 2.004 54.046 52.037 0.007 0.000 0.637 86 A CB -1.264 17.741 19.000 0.007 0.000 0.827 86 A HN 0.559 nan 8.150 nan 0.000 0.450 87 G N -1.459 107.347 108.800 0.009 0.000 3.496 87 G HA2 0.365 4.325 3.960 -0.000 0.000 0.273 87 G HA3 0.365 4.325 3.960 -0.000 0.000 0.273 87 G C 0.824 175.731 174.900 0.012 0.000 1.279 87 G CA 0.228 45.335 45.100 0.012 0.000 1.041 87 G HN 0.298 nan 8.290 nan 0.000 0.539 88 L N 0.920 122.148 121.223 0.009 0.000 1.971 88 L HA 0.517 4.857 4.340 -0.000 0.000 0.208 88 L C 1.251 178.131 176.870 0.017 0.000 1.083 88 L CA 2.135 56.978 54.840 0.006 0.000 0.753 88 L CB -0.744 41.310 42.059 -0.008 0.000 0.893 88 L HN 0.473 nan 8.230 nan 0.000 0.436 89 G N -3.034 105.782 108.800 0.027 0.000 2.535 89 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.662 89 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.662 89 G C -0.042 174.904 174.900 0.076 0.000 1.417 89 G CA -0.116 45.021 45.100 0.062 0.000 0.866 89 G HN 0.334 nan 8.290 nan 0.000 0.647 90 F N 2.066 122.017 119.950 0.002 0.000 2.120 90 F HA 0.006 4.533 4.527 0.000 0.000 0.300 90 F C 2.677 178.478 175.800 0.001 0.000 1.095 90 F CA 3.425 61.426 58.000 0.001 0.000 1.249 90 F CB -0.046 38.954 39.000 0.001 0.000 0.995 90 F HN 0.843 nan 8.300 nan 0.000 0.480 91 A N 0.044 122.993 122.820 0.216 0.000 1.845 91 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 91 A C 2.011 179.576 177.584 -0.031 0.000 1.195 91 A CA 2.005 54.111 52.037 0.114 0.000 0.616 91 A CB -1.069 18.000 19.000 0.114 0.000 0.832 91 A HN 0.487 nan 8.150 nan 0.000 0.443 92 E N -0.001 120.187 120.200 -0.021 0.000 2.058 92 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 92 E C 1.958 178.504 176.600 -0.091 0.000 0.997 92 E CA 1.300 57.676 56.400 -0.041 0.000 0.801 92 E CB -0.363 29.326 29.700 -0.019 0.000 0.746 92 E HN 0.579 nan 8.360 nan 0.000 0.450 93 L N 0.799 121.942 121.223 -0.134 0.000 2.051 93 L HA -0.311 4.029 4.340 -0.000 0.000 0.214 93 L C 2.614 179.349 176.870 -0.226 0.000 1.076 93 L CA 1.334 56.067 54.840 -0.179 0.000 0.758 93 L CB -0.482 41.441 42.059 -0.228 0.000 0.890 93 L HN 0.293 nan 8.230 nan 0.000 0.433 94 Q N -0.540 119.064 119.800 -0.326 0.000 1.990 94 Q HA -0.229 4.111 4.340 -0.000 0.000 0.200 94 Q C 1.891 177.808 176.000 -0.138 0.000 0.980 94 Q CA 1.621 57.261 55.803 -0.272 0.000 0.832 94 Q CB -0.375 28.180 28.738 -0.305 0.000 0.897 94 Q HN 0.451 nan 8.270 nan 0.000 0.427 95 D N 0.875 121.214 120.400 -0.102 0.000 2.160 95 D HA -0.210 4.430 4.640 -0.000 0.000 0.189 95 D C 2.033 178.303 176.300 -0.050 0.000 1.003 95 D CA 1.271 55.236 54.000 -0.057 0.000 0.846 95 D CB -0.202 40.574 40.800 -0.039 0.000 0.949 95 D HN 0.106 nan 8.370 nan 0.000 0.446 96 L N 1.006 122.196 121.223 -0.055 0.000 1.955 96 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 96 L C 2.450 179.300 176.870 -0.032 0.000 1.072 96 L CA 3.082 57.898 54.840 -0.039 0.000 0.755 96 L CB -1.282 40.752 42.059 -0.042 0.000 0.888 96 L HN 0.086 nan 8.230 nan 0.000 0.432 97 A N -0.578 122.212 122.820 -0.050 0.000 1.958 97 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 97 A C 2.565 180.149 177.584 0.000 0.000 1.178 97 A CA 2.217 54.236 52.037 -0.029 0.000 0.642 97 A CB -0.796 18.168 19.000 -0.059 0.000 0.816 97 A HN 0.594 nan 8.150 nan 0.000 0.453 98 R N -0.905 119.579 120.500 -0.027 0.000 2.090 98 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 98 R C 2.381 178.688 176.300 0.013 0.000 1.110 98 R CA 1.428 57.514 56.100 -0.024 0.000 0.973 98 R CB -0.268 29.999 30.300 -0.054 0.000 0.869 98 R HN 0.704 nan 8.270 nan 0.000 0.440 99 Q N 0.264 120.068 119.800 0.006 0.000 2.050 99 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 99 Q C 2.261 178.282 176.000 0.036 0.000 0.980 99 Q CA 1.554 57.367 55.803 0.016 0.000 0.840 99 Q CB -0.024 28.715 28.738 0.002 0.000 0.898 99 Q HN 0.376 nan 8.270 nan 0.000 0.424 100 L N -0.159 121.085 121.223 0.034 0.000 2.017 100 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 100 L C 2.676 179.582 176.870 0.060 0.000 1.073 100 L CA 1.209 56.068 54.840 0.032 0.000 0.745 100 L CB -0.897 41.171 42.059 0.015 0.000 0.894 100 L HN 0.394 nan 8.230 nan 0.000 0.432 101 H N 0.957 120.016 119.070 -0.018 0.000 2.353 101 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 101 H C 2.058 177.379 175.328 -0.012 0.000 1.103 101 H CA 1.851 57.890 56.048 -0.015 0.000 1.293 101 H CB 0.211 29.962 29.762 -0.018 0.000 1.372 101 H HN 0.327 nan 8.280 nan 0.000 0.501 102 A N 0.431 123.384 122.820 0.221 0.000 2.067 102 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 102 A C 2.496 180.122 177.584 0.070 0.000 1.158 102 A CA 1.392 53.515 52.037 0.143 0.000 0.661 102 A CB -0.357 18.688 19.000 0.074 0.000 0.801 102 A HN 0.336 nan 8.150 nan 0.000 0.452 103 R N -0.511 120.015 120.500 0.043 0.000 2.100 103 R HA 0.055 4.395 4.340 -0.000 0.000 0.220 103 R C 1.704 178.002 176.300 -0.004 0.000 1.091 103 R CA 1.546 57.656 56.100 0.016 0.000 0.986 103 R CB -0.867 29.439 30.300 0.010 0.000 0.888 103 R HN 0.199 nan 8.270 nan 0.000 0.444 104 V N 1.474 121.370 119.914 -0.030 0.000 2.469 104 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 104 V C 1.457 177.523 176.094 -0.046 0.000 1.064 104 V CA 2.157 64.423 62.300 -0.056 0.000 1.066 104 V CB -0.549 31.202 31.823 -0.119 0.000 0.667 104 V HN 0.314 nan 8.190 nan 0.000 0.461 105 D N -0.092 120.287 120.400 -0.035 0.000 2.084 105 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 105 D C 2.212 178.514 176.300 0.003 0.000 0.985 105 D CA 1.398 55.390 54.000 -0.013 0.000 0.826 105 D CB -0.220 40.594 40.800 0.023 0.000 0.978 105 D HN 0.363 nan 8.370 nan 0.000 0.456 106 K N 0.576 120.983 120.400 0.012 0.000 2.063 106 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 106 K C 1.988 178.599 176.600 0.018 0.000 1.048 106 K CA 0.888 57.185 56.287 0.017 0.000 0.928 106 K CB -0.093 32.417 32.500 0.017 0.000 0.713 106 K HN -0.065 nan 8.250 nan 0.000 0.442 107 V N 1.818 121.738 119.914 0.011 0.000 2.220 107 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 107 V C 2.147 178.254 176.094 0.022 0.000 1.049 107 V CA 2.356 64.663 62.300 0.012 0.000 1.003 107 V CB -0.664 31.160 31.823 0.002 0.000 0.634 107 V HN 0.494 nan 8.190 nan 0.000 0.444 108 D N -0.411 119.998 120.400 0.016 0.000 2.172 108 D HA -0.243 4.397 4.640 -0.000 0.000 0.196 108 D C 2.222 178.567 176.300 0.074 0.000 0.999 108 D CA 1.855 55.874 54.000 0.032 0.000 0.856 108 D CB -0.135 40.671 40.800 0.009 0.000 0.934 108 D HN 0.587 nan 8.370 nan 0.000 0.453 109 E N -0.112 120.125 120.200 0.061 0.000 2.031 109 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 109 E C 2.022 178.699 176.600 0.127 0.000 0.994 109 E CA 1.117 57.577 56.400 0.101 0.000 0.800 109 E CB 0.017 29.750 29.700 0.056 0.000 0.752 109 E HN 0.439 nan 8.360 nan 0.000 0.447 110 E N 0.223 120.465 120.200 0.070 0.000 2.097 110 E HA -0.254 4.095 4.350 -0.000 0.000 0.196 110 E C 2.286 178.911 176.600 0.043 0.000 1.000 110 E CA 0.909 57.338 56.400 0.048 0.000 0.804 110 E CB -0.218 29.498 29.700 0.027 0.000 0.740 110 E HN 0.165 nan 8.360 nan 0.000 0.454 111 R N 0.374 120.905 120.500 0.052 0.000 2.062 111 R HA -0.197 4.143 4.340 -0.000 0.000 0.231 111 R C 2.415 178.741 176.300 0.044 0.000 1.136 111 R CA 1.504 57.627 56.100 0.038 0.000 0.948 111 R CB -0.491 29.834 30.300 0.042 0.000 0.845 111 R HN 0.216 nan 8.270 nan 0.000 0.430 112 Y N 2.378 122.673 120.300 -0.007 0.000 2.040 112 Y HA -0.344 4.206 4.550 0.000 0.000 0.275 112 Y C 1.999 177.896 175.900 -0.005 0.000 1.171 112 Y CA 2.211 60.307 58.100 -0.006 0.000 1.123 112 Y CB -0.713 37.743 38.460 -0.006 0.000 0.963 112 Y HN 0.199 nan 8.280 nan 0.000 0.493 113 D N 0.473 120.815 120.400 -0.097 0.000 2.154 113 D HA -0.296 4.343 4.640 -0.000 0.000 0.190 113 D C 2.332 178.505 176.300 -0.211 0.000 1.003 113 D CA 2.218 56.113 54.000 -0.174 0.000 0.849 113 D CB -0.604 40.200 40.800 0.007 0.000 0.942 113 D HN 0.600 nan 8.370 nan 0.000 0.446 114 I N 0.595 121.089 120.570 -0.127 0.000 2.493 114 I HA -0.202 3.968 4.170 -0.000 0.000 0.254 114 I C 2.202 178.235 176.117 -0.139 0.000 1.160 114 I CA 1.263 62.500 61.300 -0.104 0.000 1.445 114 I CB -0.077 37.889 38.000 -0.058 0.000 1.086 114 I HN -0.001 nan 8.210 nan 0.000 0.433 115 E N 1.305 121.392 120.200 -0.189 0.000 2.072 115 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 115 E C 2.186 178.644 176.600 -0.237 0.000 0.985 115 E CA 1.297 57.587 56.400 -0.183 0.000 0.801 115 E CB -0.124 29.478 29.700 -0.163 0.000 0.750 115 E HN 0.610 nan 8.360 nan 0.000 0.452 116 A N 1.642 124.215 122.820 -0.412 0.000 1.865 116 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 116 A C 2.172 179.651 177.584 -0.176 0.000 1.191 116 A CA 1.785 53.618 52.037 -0.340 0.000 0.623 116 A CB -0.585 18.134 19.000 -0.468 0.000 0.826 116 A HN 0.206 nan 8.150 nan 0.000 0.444 117 K N -0.446 119.861 120.400 -0.155 0.000 2.113 117 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 117 K C 1.746 178.302 176.600 -0.072 0.000 1.047 117 K CA 1.678 57.910 56.287 -0.091 0.000 0.928 117 K CB -0.238 32.216 32.500 -0.076 0.000 0.716 117 K HN 0.327 nan 8.250 nan 0.000 0.446 118 V N 0.185 120.050 119.914 -0.081 0.000 2.591 118 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 118 V C 2.027 178.090 176.094 -0.051 0.000 1.053 118 V CA 1.791 64.057 62.300 -0.058 0.000 1.068 118 V CB -0.214 31.576 31.823 -0.055 0.000 0.689 118 V HN 0.364 nan 8.190 nan 0.000 0.462 119 T N -0.016 114.501 114.554 -0.063 0.000 2.737 119 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 119 T C 1.932 176.612 174.700 -0.033 0.000 1.038 119 T CA 1.350 63.423 62.100 -0.045 0.000 1.144 119 T CB -0.199 68.640 68.868 -0.048 0.000 0.866 119 T HN 0.467 nan 8.240 nan 0.000 0.434 120 K N 1.183 121.561 120.400 -0.037 0.000 2.113 120 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 120 K C 2.205 178.793 176.600 -0.021 0.000 1.047 120 K CA 1.332 57.604 56.287 -0.025 0.000 0.928 120 K CB -0.232 32.252 32.500 -0.027 0.000 0.716 120 K HN 0.183 nan 8.250 nan 0.000 0.446 121 N N 1.034 119.720 118.700 -0.025 0.000 2.166 121 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 121 N C 1.718 177.219 175.510 -0.016 0.000 1.019 121 N CA 0.847 53.885 53.050 -0.019 0.000 0.856 121 N CB -0.157 38.317 38.487 -0.022 0.000 0.993 121 N HN 0.093 nan 8.380 nan 0.000 0.426 122 I N 1.116 121.675 120.570 -0.018 0.000 2.208 122 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 122 I C 2.446 178.556 176.117 -0.011 0.000 1.097 122 I CA 1.635 62.926 61.300 -0.015 0.000 1.363 122 I CB -1.697 36.294 38.000 -0.016 0.000 1.051 122 I HN 0.314 nan 8.210 nan 0.000 0.413 123 T N -1.218 113.330 114.554 -0.010 0.000 2.668 123 T HA -0.236 4.113 4.350 -0.000 0.000 0.262 123 T C 1.818 176.516 174.700 -0.004 0.000 1.045 123 T CA 1.505 63.601 62.100 -0.007 0.000 1.152 123 T CB -0.615 68.250 68.868 -0.005 0.000 0.864 123 T HN 0.377 nan 8.240 nan 0.000 0.419 124 E N 0.876 121.073 120.200 -0.005 0.000 2.108 124 E HA -0.186 4.164 4.350 -0.000 0.000 0.203 124 E C 2.207 178.807 176.600 -0.001 0.000 1.022 124 E CA 1.963 58.362 56.400 -0.002 0.000 0.823 124 E CB -0.492 29.206 29.700 -0.004 0.000 0.744 124 E HN 0.719 nan 8.360 nan 0.000 0.456 125 I N 0.630 121.198 120.570 -0.003 0.000 2.208 125 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 125 I C 2.620 178.736 176.117 -0.001 0.000 1.097 125 I CA 0.968 62.266 61.300 -0.002 0.000 1.363 125 I CB -0.571 37.425 38.000 -0.006 0.000 1.051 125 I HN 0.236 nan 8.210 nan 0.000 0.413 126 A N 0.822 123.640 122.820 -0.004 0.000 1.883 126 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 126 A C 1.931 179.517 177.584 0.003 0.000 1.186 126 A CA 2.420 54.454 52.037 -0.005 0.000 0.624 126 A CB -0.735 18.261 19.000 -0.007 0.000 0.822 126 A HN 0.343 nan 8.150 nan 0.000 0.444 127 D N 0.014 120.418 120.400 0.006 0.000 2.088 127 D HA -0.132 4.508 4.640 -0.000 0.000 0.191 127 D C 1.991 178.303 176.300 0.021 0.000 0.992 127 D CA 1.352 55.360 54.000 0.014 0.000 0.831 127 D CB -0.391 40.416 40.800 0.011 0.000 0.973 127 D HN 0.399 nan 8.370 nan 0.000 0.447 128 L N 0.363 121.596 121.223 0.017 0.000 2.079 128 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 128 L C 2.354 179.243 176.870 0.032 0.000 1.081 128 L CA 1.356 56.209 54.840 0.022 0.000 0.752 128 L CB -0.994 41.074 42.059 0.015 0.000 0.896 128 L HN 0.089 nan 8.230 nan 0.000 0.433 129 T N -1.197 113.372 114.554 0.025 0.000 2.881 129 T HA -0.228 4.122 4.350 -0.000 0.000 0.270 129 T C 1.826 176.560 174.700 0.056 0.000 1.068 129 T CA 1.323 63.441 62.100 0.030 0.000 1.131 129 T CB -0.088 68.784 68.868 0.006 0.000 0.871 129 T HN 0.231 nan 8.240 nan 0.000 0.479 130 Q N 1.516 121.348 119.800 0.054 0.000 2.020 130 Q HA 0.020 4.360 4.340 -0.000 0.000 0.198 130 Q C 2.172 178.251 176.000 0.133 0.000 0.974 130 Q CA 1.619 57.477 55.803 0.092 0.000 0.829 130 Q CB -0.303 28.471 28.738 0.061 0.000 0.894 130 Q HN 0.290 nan 8.270 nan 0.000 0.433 131 K N 0.332 120.781 120.400 0.080 0.000 2.015 131 K HA -0.184 4.136 4.320 -0.000 0.000 0.220 131 K C 1.917 178.561 176.600 0.075 0.000 1.055 131 K CA 2.201 58.525 56.287 0.063 0.000 0.951 131 K CB -0.733 31.790 32.500 0.038 0.000 0.725 131 K HN 0.355 nan 8.250 nan 0.000 0.449 132 I N -0.160 120.457 120.570 0.078 0.000 2.182 132 I HA -0.358 3.812 4.170 -0.000 0.000 0.248 132 I C 2.234 178.421 176.117 0.115 0.000 1.073 132 I CA 1.778 63.127 61.300 0.081 0.000 1.335 132 I CB -0.414 37.639 38.000 0.088 0.000 1.031 132 I HN 0.217 nan 8.210 nan 0.000 0.420 133 F N 1.895 121.844 119.950 -0.002 0.000 2.128 133 F HA -0.196 4.330 4.527 -0.000 0.000 0.295 133 F C 2.129 177.928 175.800 -0.001 0.000 1.100 133 F CA 1.750 59.749 58.000 -0.001 0.000 1.260 133 F CB -0.379 38.620 39.000 -0.001 0.000 1.009 133 F HN 0.046 nan 8.300 nan 0.000 0.476 134 D N 0.354 120.730 120.400 -0.040 0.000 2.218 134 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 134 D C 2.362 178.570 176.300 -0.153 0.000 0.976 134 D CA 1.209 55.128 54.000 -0.136 0.000 0.853 134 D CB -0.324 40.473 40.800 -0.006 0.000 0.939 134 D HN 0.332 nan 8.370 nan 0.000 0.481 135 L N -0.373 120.790 121.223 -0.099 0.000 2.131 135 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 135 L C 1.565 178.363 176.870 -0.119 0.000 1.087 135 L CA 0.188 54.980 54.840 -0.081 0.000 0.767 135 L CB -0.139 41.897 42.059 -0.039 0.000 0.917 135 L HN -0.096 nan 8.230 nan 0.000 0.441 149 I N 2.385 122.955 120.570 0.001 0.000 2.542 149 I HA 0.271 4.441 4.170 -0.000 0.000 0.278 149 I C -0.807 175.311 176.117 0.001 0.000 1.069 149 I CA -0.256 61.045 61.300 0.001 0.000 1.100 149 I CB 1.509 39.510 38.000 0.001 0.000 1.204 149 I HN 0.562 nan 8.210 nan 0.000 0.470 150 S N 5.391 121.092 115.700 0.001 0.000 2.533 150 S HA 0.238 4.708 4.470 -0.000 0.000 0.282 150 S C 1.266 175.867 174.600 0.001 0.000 1.304 150 S CA 0.208 58.408 58.200 0.001 0.000 1.063 150 S CB 1.690 64.891 63.200 0.001 0.000 0.881 150 S HN 0.783 nan 8.310 nan 0.000 0.493 151 A N 3.102 125.923 122.820 0.001 0.000 1.841 151 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 151 A C 1.638 179.223 177.584 0.001 0.000 1.195 151 A CA 1.112 53.150 52.037 0.001 0.000 0.611 151 A CB -0.560 18.441 19.000 0.001 0.000 0.835 151 A HN 0.759 nan 8.150 nan 0.000 0.443 152 D N 0.041 120.442 120.400 0.001 0.000 2.384 152 D HA 0.035 4.675 4.640 -0.000 0.000 0.222 152 D C 1.768 178.069 176.300 0.001 0.000 0.976 152 D CA 1.064 55.064 54.000 0.001 0.000 0.915 152 D CB -0.026 40.775 40.800 0.001 0.000 0.896 152 D HN 0.467 nan 8.370 nan 0.000 0.523 153 A N 0.238 123.059 122.820 0.001 0.000 1.997 153 A HA 0.052 4.372 4.320 -0.000 0.000 0.212 153 A C 2.082 179.667 177.584 0.001 0.000 1.178 153 A CA 0.261 52.298 52.037 0.001 0.000 0.698 153 A CB -0.171 18.829 19.000 0.001 0.000 0.842 153 A HN 0.148 nan 8.150 nan 0.000 0.458 154 M N -0.643 118.958 119.600 0.001 0.000 2.081 154 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 154 M C 2.018 178.319 176.300 0.001 0.000 1.075 154 M CA 1.795 57.096 55.300 0.001 0.000 1.133 154 M CB -0.244 32.357 32.600 0.001 0.000 1.330 154 M HN 0.300 nan 8.290 nan 0.000 0.414 155 M N -0.015 119.586 119.600 0.001 0.000 2.073 155 M HA -0.270 4.210 4.480 -0.000 0.000 0.258 155 M C 2.239 178.540 176.300 0.002 0.000 1.070 155 M CA 2.007 57.308 55.300 0.002 0.000 1.103 155 M CB -1.834 30.767 32.600 0.002 0.000 1.321 155 M HN 0.392 nan 8.290 nan 0.000 0.405 156 Q N 0.281 120.082 119.800 0.002 0.000 2.062 156 Q HA -0.160 4.180 4.340 -0.000 0.000 0.209 156 Q C 2.076 178.077 176.000 0.002 0.000 0.996 156 Q CA 2.953 58.757 55.803 0.002 0.000 0.859 156 Q CB -0.619 28.120 28.738 0.002 0.000 0.920 156 Q HN 0.516 nan 8.270 nan 0.000 0.415 157 A N -0.096 122.725 122.820 0.002 0.000 1.859 157 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 157 A C 2.167 179.752 177.584 0.002 0.000 1.198 157 A CA 1.884 53.922 52.037 0.002 0.000 0.629 157 A CB -0.964 18.037 19.000 0.001 0.000 0.830 157 A HN 0.456 nan 8.150 nan 0.000 0.446 158 L N -1.272 119.952 121.223 0.002 0.000 2.072 158 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 158 L C 1.884 178.755 176.870 0.002 0.000 1.079 158 L CA 0.945 55.786 54.840 0.002 0.000 0.752 158 L CB -0.397 41.663 42.059 0.002 0.000 0.906 158 L HN 0.337 nan 8.230 nan 0.000 0.436 159 L N -0.967 120.257 121.223 0.002 0.000 2.728 159 L HA 0.243 4.583 4.340 -0.000 0.000 0.238 159 L C 2.064 178.936 176.870 0.003 0.000 1.143 159 L CA 0.026 54.867 54.840 0.002 0.000 0.937 159 L CB -0.250 41.810 42.059 0.002 0.000 1.225 159 L HN 0.118 nan 8.230 nan 0.000 0.507 160 G N 0.127 108.928 108.800 0.003 0.000 2.848 160 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.208 160 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.208 160 G C 1.658 176.560 174.900 0.004 0.000 1.152 160 G CA 0.726 45.828 45.100 0.003 0.000 0.789 160 G HN 0.385 nan 8.290 nan 0.000 0.531 161 A N 1.487 124.310 122.820 0.004 0.000 1.869 161 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 161 A C 2.535 180.122 177.584 0.005 0.000 1.203 161 A CA 1.723 53.763 52.037 0.004 0.000 0.638 161 A CB -0.425 18.578 19.000 0.004 0.000 0.831 161 A HN 0.255 nan 8.150 nan 0.000 0.450 162 R N -0.743 119.760 120.500 0.005 0.000 2.080 162 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 162 R C 2.500 178.804 176.300 0.006 0.000 1.137 162 R CA 1.733 57.836 56.100 0.006 0.000 0.943 162 R CB -1.295 29.008 30.300 0.005 0.000 0.846 162 R HN 0.577 nan 8.270 nan 0.000 0.431 163 A N 1.459 124.282 122.820 0.006 0.000 1.898 163 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 163 A C 2.078 179.667 177.584 0.008 0.000 1.181 163 A CA 1.131 53.172 52.037 0.007 0.000 0.620 163 A CB -0.228 18.776 19.000 0.005 0.000 0.819 163 A HN 0.094 nan 8.150 nan 0.000 0.442 164 K N 0.359 120.763 120.400 0.007 0.000 2.001 164 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 164 K C 1.834 178.440 176.600 0.010 0.000 1.050 164 K CA 2.012 58.303 56.287 0.007 0.000 0.934 164 K CB -0.736 31.767 32.500 0.006 0.000 0.718 164 K HN 0.730 nan 8.250 nan 0.000 0.443 165 E N 0.553 120.759 120.200 0.011 0.000 2.012 165 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 165 E C 2.224 178.835 176.600 0.018 0.000 1.007 165 E CA 1.417 57.825 56.400 0.014 0.000 0.816 165 E CB -0.220 29.488 29.700 0.013 0.000 0.762 165 E HN 0.141 nan 8.360 nan 0.000 0.451 166 S N 1.002 116.711 115.700 0.015 0.000 2.400 166 S HA -0.213 4.257 4.470 -0.000 0.000 0.234 166 S C 1.997 176.609 174.600 0.019 0.000 1.049 166 S CA 1.078 59.287 58.200 0.015 0.000 1.039 166 S CB -0.327 62.879 63.200 0.011 0.000 0.856 166 S HN 0.177 nan 8.310 nan 0.000 0.465 167 L N 1.183 122.416 121.223 0.017 0.000 2.027 167 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 167 L C 2.235 179.122 176.870 0.027 0.000 1.074 167 L CA 1.264 56.115 54.840 0.019 0.000 0.745 167 L CB -0.713 41.354 42.059 0.014 0.000 0.898 167 L HN 0.234 nan 8.230 nan 0.000 0.433 168 D N 0.083 120.500 120.400 0.028 0.000 2.158 168 D HA -0.215 4.424 4.640 -0.000 0.000 0.197 168 D C 2.052 178.394 176.300 0.071 0.000 0.995 168 D CA 1.223 55.245 54.000 0.036 0.000 0.846 168 D CB -0.200 40.616 40.800 0.026 0.000 0.941 168 D HN 0.172 nan 8.370 nan 0.000 0.456 169 L N 1.253 122.515 121.223 0.065 0.000 2.005 169 L HA -0.102 4.237 4.340 -0.000 0.000 0.207 169 L C 2.362 179.271 176.870 0.065 0.000 1.072 169 L CA 1.667 56.553 54.840 0.077 0.000 0.744 169 L CB -0.596 41.487 42.059 0.040 0.000 0.895 169 L HN -0.159 nan 8.230 nan 0.000 0.433 170 R N -0.522 120.002 120.500 0.040 0.000 2.127 170 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 170 R C 2.076 178.404 176.300 0.047 0.000 1.134 170 R CA 1.357 57.475 56.100 0.030 0.000 0.975 170 R CB -0.358 29.954 30.300 0.020 0.000 0.865 170 R HN 0.537 nan 8.270 nan 0.000 0.447 171 A N -0.075 122.780 122.820 0.058 0.000 1.902 171 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 171 A C 2.040 179.689 177.584 0.110 0.000 1.181 171 A CA 1.711 53.785 52.037 0.062 0.000 0.623 171 A CB -0.905 18.121 19.000 0.042 0.000 0.818 171 A HN 0.686 nan 8.150 nan 0.000 0.443 172 H N -0.513 118.558 119.070 0.002 0.000 2.326 172 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 172 H C 1.951 177.280 175.328 0.002 0.000 1.081 172 H CA 1.344 57.393 56.048 0.002 0.000 1.334 172 H CB -0.084 29.679 29.762 0.002 0.000 1.385 172 H HN 0.396 nan 8.280 nan 0.000 0.504 173 L N 0.662 121.925 121.223 0.067 0.000 2.046 173 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 173 L C 2.677 179.562 176.870 0.026 0.000 1.077 173 L CA 1.270 56.086 54.840 -0.040 0.000 0.747 173 L CB -0.364 41.663 42.059 -0.052 0.000 0.896 173 L HN 0.280 nan 8.230 nan 0.000 0.432 174 K N -0.192 120.235 120.400 0.046 0.000 2.059 174 K HA -0.309 4.011 4.320 -0.000 0.000 0.212 174 K C 2.174 178.804 176.600 0.049 0.000 1.050 174 K CA 2.002 58.312 56.287 0.039 0.000 0.927 174 K CB -0.204 32.317 32.500 0.036 0.000 0.714 174 K HN 0.145 nan 8.250 nan 0.000 0.447 175 Q N 0.998 120.845 119.800 0.078 0.000 2.096 175 Q HA -0.140 4.199 4.340 -0.000 0.000 0.204 175 Q C 1.836 177.878 176.000 0.069 0.000 0.982 175 Q CA 1.566 57.413 55.803 0.073 0.000 0.850 175 Q CB -0.141 28.649 28.738 0.087 0.000 0.901 175 Q HN 0.110 nan 8.270 nan 0.000 0.422 176 V N 0.597 120.561 119.914 0.083 0.000 2.515 176 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 176 V C 2.232 178.339 176.094 0.023 0.000 1.058 176 V CA 1.643 63.972 62.300 0.048 0.000 1.064 176 V CB -0.476 31.357 31.823 0.017 0.000 0.675 176 V HN 0.251 nan 8.190 nan 0.000 0.461 177 K N 0.460 120.870 120.400 0.018 0.000 1.984 177 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 177 K C 2.152 178.761 176.600 0.015 0.000 1.046 177 K CA 1.357 57.650 56.287 0.011 0.000 0.934 177 K CB -0.509 31.996 32.500 0.008 0.000 0.717 177 K HN 0.340 nan 8.250 nan 0.000 0.438 178 K N 1.408 121.820 120.400 0.020 0.000 2.015 178 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 178 K C 1.867 178.478 176.600 0.019 0.000 1.052 178 K CA 2.007 58.306 56.287 0.019 0.000 0.937 178 K CB -0.062 32.451 32.500 0.022 0.000 0.719 178 K HN 0.230 nan 8.250 nan 0.000 0.446 179 E N 0.145 120.359 120.200 0.023 0.000 2.160 179 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 179 E C 1.702 178.312 176.600 0.017 0.000 0.991 179 E CA 1.196 57.609 56.400 0.021 0.000 0.810 179 E CB -0.062 29.654 29.700 0.026 0.000 0.742 179 E HN 0.353 nan 8.360 nan 0.000 0.466 180 D N -0.048 120.360 120.400 0.015 0.000 2.183 180 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 180 D C 1.793 178.099 176.300 0.010 0.000 0.969 180 D CA 0.934 54.940 54.000 0.010 0.000 0.842 180 D CB -0.150 40.654 40.800 0.007 0.000 0.957 180 D HN 0.035 nan 8.370 nan 0.000 0.484 181 T N 0.121 114.682 114.554 0.011 0.000 2.867 181 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 181 T C 1.686 176.393 174.700 0.013 0.000 1.057 181 T CA 0.916 63.023 62.100 0.011 0.000 1.136 181 T CB -0.064 68.811 68.868 0.012 0.000 0.874 181 T HN 0.289 nan 8.240 nan 0.000 0.466 182 E N 1.009 121.217 120.200 0.013 0.000 2.265 182 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 182 E C 1.987 178.594 176.600 0.012 0.000 0.996 182 E CA 0.868 57.276 56.400 0.014 0.000 0.832 182 E CB 0.041 29.750 29.700 0.014 0.000 0.756 182 E HN 0.423 nan 8.360 nan 0.000 0.491 183 K N 0.571 120.977 120.400 0.011 0.000 2.009 183 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 183 K C 2.223 178.828 176.600 0.009 0.000 1.049 183 K CA 1.877 58.169 56.287 0.009 0.000 0.929 183 K CB -0.235 32.270 32.500 0.008 0.000 0.714 183 K HN 0.323 nan 8.250 nan 0.000 0.440 184 E N 1.069 121.275 120.200 0.010 0.000 2.147 184 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 184 E C 1.832 178.440 176.600 0.012 0.000 1.005 184 E CA 1.798 58.204 56.400 0.010 0.000 0.810 184 E CB -0.305 29.401 29.700 0.011 0.000 0.736 184 E HN 0.187 nan 8.360 nan 0.000 0.460 185 N N 1.287 119.996 118.700 0.014 0.000 2.106 185 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 185 N C 1.810 177.328 175.510 0.013 0.000 1.029 185 N CA 1.580 54.640 53.050 0.016 0.000 0.848 185 N CB -0.138 38.360 38.487 0.018 0.000 1.007 185 N HN 0.156 nan 8.380 nan 0.000 0.423 186 R N 0.356 120.862 120.500 0.010 0.000 2.136 186 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 186 R C 1.941 178.244 176.300 0.006 0.000 1.131 186 R CA 2.137 58.241 56.100 0.006 0.000 0.937 186 R CB -0.507 29.796 30.300 0.004 0.000 0.863 186 R HN 0.573 nan 8.270 nan 0.000 0.435 187 E N 0.073 120.277 120.200 0.007 0.000 2.216 187 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 187 E C 2.128 178.734 176.600 0.010 0.000 0.988 187 E CA 0.693 57.097 56.400 0.006 0.000 0.834 187 E CB 0.032 29.735 29.700 0.006 0.000 0.772 187 E HN 0.098 nan 8.360 nan 0.000 0.479 188 V N 0.943 120.865 119.914 0.013 0.000 2.282 188 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 188 V C 1.182 177.290 176.094 0.022 0.000 1.057 188 V CA 1.619 63.930 62.300 0.018 0.000 1.032 188 V CB -1.138 30.698 31.823 0.021 0.000 0.645 188 V HN 0.531 nan 8.190 nan 0.000 0.447 189 G N 0.539 109.352 108.800 0.021 0.000 2.719 189 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 189 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 189 G C -0.342 174.585 174.900 0.044 0.000 1.201 189 G CA -0.021 45.093 45.100 0.023 0.000 0.768 189 G HN 0.509 nan 8.290 nan 0.000 0.629 190 D N -0.197 120.234 120.400 0.052 0.000 3.009 190 D HA 0.569 5.209 4.640 -0.000 0.000 0.243 190 D C 0.820 177.227 176.300 0.177 0.000 1.204 190 D CA 0.578 54.640 54.000 0.102 0.000 1.171 190 D CB -0.174 40.684 40.800 0.097 0.000 0.954 190 D HN 0.904 nan 8.370 nan 0.000 0.241 191 W N 0.000 121.301 121.300 0.001 0.000 2.388 191 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 191 W CA 0.000 57.346 57.345 0.001 0.000 1.226 191 W CB 0.000 29.460 29.460 0.001 0.000 1.126 191 W HN 0.000 nan 8.180 nan 0.000 0.535