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 2ciu_1_A DATA FIRST_RESID 103 DATA SEQUENCE SGDTQLFNRA VSMVEKNKDI RSLLQCDDGI TGKERLKAYG ELITNDKWTR DATA SEQUENCE NRPIVSTKKL DKEGRTHHYM RFHVESKKKI ALVHLEAKES KQNYQPDFIN DATA SEQUENCE MYVDVPGEKR YYLIKPKLHP VSN 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 103 S HA 0.000 nan 4.470 nan 0.000 0.327 103 S C 0.000 174.621 174.600 0.034 0.000 1.055 103 S CA 0.000 58.224 58.200 0.039 0.000 1.107 103 S CB 0.000 63.231 63.200 0.051 0.000 0.593 104 G N 2.086 110.895 108.800 0.016 0.000 2.545 104 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.217 104 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.217 104 G C 0.991 175.888 174.900 -0.005 0.000 1.218 104 G CA 1.668 46.757 45.100 -0.018 0.000 0.787 104 G HN 0.542 nan 8.290 nan 0.000 0.571 105 D N -0.246 120.166 120.400 0.020 0.000 2.178 105 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 105 D C 2.765 179.109 176.300 0.072 0.000 0.974 105 D CA 1.239 55.264 54.000 0.042 0.000 0.841 105 D CB -0.481 40.344 40.800 0.042 0.000 0.953 105 D HN 0.239 nan 8.370 nan 0.000 0.478 106 T N 1.026 115.618 114.554 0.063 0.000 2.708 106 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 106 T C 1.952 176.722 174.700 0.118 0.000 1.037 106 T CA 1.040 63.198 62.100 0.097 0.000 1.146 106 T CB -0.126 68.781 68.868 0.065 0.000 0.865 106 T HN 0.252 nan 8.240 nan 0.000 0.435 107 Q N 0.101 119.947 119.800 0.077 0.000 2.119 107 Q HA -0.005 4.334 4.340 -0.000 0.000 0.201 107 Q C 2.347 178.390 176.000 0.071 0.000 0.972 107 Q CA 0.836 56.678 55.803 0.064 0.000 0.847 107 Q CB -0.333 28.445 28.738 0.067 0.000 0.903 107 Q HN 0.304 nan 8.270 nan 0.000 0.433 108 L N 0.256 121.531 121.223 0.086 0.000 2.017 108 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 108 L C 2.083 179.024 176.870 0.118 0.000 1.073 108 L CA 1.618 56.534 54.840 0.126 0.000 0.745 108 L CB -0.590 41.510 42.059 0.069 0.000 0.894 108 L HN 0.161 nan 8.230 nan 0.000 0.432 109 F N 0.161 120.067 119.950 -0.074 0.000 2.113 109 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 109 F C 2.267 177.931 175.800 -0.226 0.000 1.103 109 F CA 1.676 59.529 58.000 -0.244 0.000 1.248 109 F CB -0.525 38.303 39.000 -0.286 0.000 0.999 109 F HN 0.187 nan 8.300 nan 0.000 0.475 110 N N 0.768 119.299 118.700 -0.282 0.000 2.104 110 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 110 N C 2.078 177.424 175.510 -0.273 0.000 1.024 110 N CA 1.530 54.372 53.050 -0.346 0.000 0.853 110 N CB -0.619 37.815 38.487 -0.089 0.000 1.008 110 N HN 0.391 nan 8.380 nan 0.000 0.424 111 R N 0.653 121.085 120.500 -0.114 0.000 2.066 111 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 111 R C 1.973 178.292 176.300 0.032 0.000 1.131 111 R CA 1.433 57.513 56.100 -0.034 0.000 0.955 111 R CB -0.196 30.119 30.300 0.024 0.000 0.851 111 R HN 0.187 nan 8.270 nan 0.000 0.432 112 A N 0.328 123.208 122.820 0.099 0.000 1.873 112 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 112 A C 2.219 179.840 177.584 0.062 0.000 1.186 112 A CA 1.436 53.592 52.037 0.199 0.000 0.616 112 A CB -0.813 18.319 19.000 0.221 0.000 0.823 112 A HN 0.282 nan 8.150 nan 0.000 0.442 113 V N -0.058 119.653 119.914 -0.339 0.000 2.515 113 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 113 V C 2.521 178.515 176.094 -0.166 0.000 1.058 113 V CA 2.595 64.702 62.300 -0.323 0.000 1.064 113 V CB -0.408 30.838 31.823 -0.961 0.000 0.675 113 V HN 0.550 nan 8.190 nan 0.000 0.461 114 S N -0.253 115.338 115.700 -0.181 0.000 2.383 114 S HA -0.153 4.316 4.470 -0.000 0.000 0.227 114 S C 1.819 176.398 174.600 -0.036 0.000 1.026 114 S CA 2.036 60.175 58.200 -0.100 0.000 0.981 114 S CB -0.285 62.855 63.200 -0.099 0.000 0.818 114 S HN 0.580 nan 8.310 nan 0.000 0.472 115 M N 0.639 120.242 119.600 0.004 0.000 2.117 115 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 115 M C 2.116 178.440 176.300 0.040 0.000 1.065 115 M CA 1.156 56.481 55.300 0.041 0.000 1.114 115 M CB -0.621 32.042 32.600 0.106 0.000 1.361 115 M HN 0.149 nan 8.290 nan 0.000 0.408 116 V N 0.388 120.333 119.914 0.051 0.000 2.295 116 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 116 V C 2.243 178.335 176.094 -0.003 0.000 1.049 116 V CA 2.207 64.526 62.300 0.031 0.000 1.024 116 V CB -0.853 31.011 31.823 0.067 0.000 0.648 116 V HN 0.540 nan 8.190 nan 0.000 0.447 117 E N 0.879 121.076 120.200 -0.004 0.000 2.153 117 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 117 E C 2.119 178.707 176.600 -0.020 0.000 0.988 117 E CA 1.730 58.120 56.400 -0.016 0.000 0.811 117 E CB -0.078 29.608 29.700 -0.025 0.000 0.746 117 E HN 0.630 nan 8.360 nan 0.000 0.466 118 K N 1.062 121.453 120.400 -0.016 0.000 2.426 118 K HA 0.033 4.353 4.320 -0.000 0.000 0.193 118 K C 0.717 177.309 176.600 -0.014 0.000 1.028 118 K CA 0.364 56.642 56.287 -0.014 0.000 1.047 118 K CB -0.481 32.013 32.500 -0.011 0.000 0.821 118 K HN 0.107 nan 8.250 nan 0.000 0.513 119 N N 1.216 119.904 118.700 -0.022 0.000 2.401 119 N HA 0.073 4.813 4.740 -0.000 0.000 0.255 119 N C 1.380 176.851 175.510 -0.064 0.000 1.110 119 N CA 0.737 53.766 53.050 -0.034 0.000 0.949 119 N CB 1.477 39.934 38.487 -0.050 0.000 1.110 119 N HN 0.342 nan 8.380 nan 0.000 0.490 120 K N 3.646 124.023 120.400 -0.040 0.000 2.044 120 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 120 K C 1.333 177.887 176.600 -0.077 0.000 1.049 120 K CA 1.881 58.143 56.287 -0.041 0.000 0.927 120 K CB -0.606 31.886 32.500 -0.012 0.000 0.713 120 K HN 0.651 nan 8.250 nan 0.000 0.443 121 D N 0.275 120.606 120.400 -0.115 0.000 2.117 121 D HA -0.085 4.554 4.640 -0.000 0.000 0.197 121 D C 1.901 178.014 176.300 -0.312 0.000 0.987 121 D CA 1.221 55.105 54.000 -0.193 0.000 0.829 121 D CB -0.033 40.627 40.800 -0.234 0.000 0.961 121 D HN 0.347 nan 8.370 nan 0.000 0.460 122 I N 1.035 121.370 120.570 -0.391 0.000 2.252 122 I HA -0.171 3.998 4.170 -0.000 0.000 0.245 122 I C 2.357 178.382 176.117 -0.153 0.000 1.102 122 I CA 0.923 62.036 61.300 -0.312 0.000 1.385 122 I CB -0.774 37.074 38.000 -0.253 0.000 1.064 122 I HN 0.003 nan 8.210 nan 0.000 0.414 123 R N 0.120 120.554 120.500 -0.111 0.000 2.120 123 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 123 R C 2.497 178.767 176.300 -0.051 0.000 1.123 123 R CA 1.572 57.635 56.100 -0.062 0.000 0.975 123 R CB -0.389 29.885 30.300 -0.044 0.000 0.866 123 R HN 0.266 nan 8.270 nan 0.000 0.446 124 S N 0.867 116.530 115.700 -0.061 0.000 2.368 124 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 124 S C 1.945 176.524 174.600 -0.034 0.000 1.029 124 S CA 0.753 58.930 58.200 -0.038 0.000 0.988 124 S CB -0.039 63.142 63.200 -0.033 0.000 0.838 124 S HN 0.208 nan 8.310 nan 0.000 0.462 125 L N 0.829 122.018 121.223 -0.057 0.000 2.131 125 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 125 L C 2.012 178.870 176.870 -0.020 0.000 1.092 125 L CA 0.910 55.728 54.840 -0.036 0.000 0.759 125 L CB -0.405 41.620 42.059 -0.056 0.000 0.903 125 L HN 0.332 nan 8.230 nan 0.000 0.435 126 L N -0.778 120.428 121.223 -0.028 0.000 2.599 126 L HA -0.013 4.326 4.340 -0.000 0.000 0.230 126 L C 0.571 177.440 176.870 -0.002 0.000 1.141 126 L CA 0.140 54.974 54.840 -0.010 0.000 0.877 126 L CB -0.223 41.828 42.059 -0.013 0.000 1.009 126 L HN 0.336 nan 8.230 nan 0.000 0.447 127 Q N -0.629 119.168 119.800 -0.006 0.000 2.463 127 Q HA -0.216 4.123 4.340 -0.000 0.000 0.299 127 Q C -0.082 175.919 176.000 0.002 0.000 1.353 127 Q CA -0.001 55.802 55.803 -0.000 0.000 0.828 127 Q CB -2.126 26.616 28.738 0.006 0.000 1.157 127 Q HN 0.458 nan 8.270 nan 0.000 0.436 128 C N 1.065 120.363 119.300 -0.003 0.000 2.657 128 C HA 0.017 4.477 4.460 -0.000 0.000 0.420 128 C C 1.246 176.237 174.990 0.002 0.000 1.323 128 C CA -0.236 58.782 59.018 -0.000 0.000 1.894 128 C CB 0.289 28.025 27.740 -0.005 0.000 2.681 128 C HN 0.387 nan 8.230 nan 0.000 0.613 129 D N 2.296 122.699 120.400 0.005 0.000 2.558 129 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 129 D C -0.626 175.676 176.300 0.004 0.000 1.143 129 D CA 0.083 54.087 54.000 0.006 0.000 1.010 129 D CB -0.282 40.523 40.800 0.009 0.000 1.068 129 D HN 0.459 nan 8.370 nan 0.000 0.511 130 D N 1.602 122.003 120.400 0.002 0.000 2.303 130 D HA 0.584 5.224 4.640 -0.000 0.000 0.236 130 D C 0.505 176.805 176.300 0.001 0.000 1.068 130 D CA -0.350 53.650 54.000 0.001 0.000 0.830 130 D CB 1.745 42.543 40.800 -0.002 0.000 1.109 130 D HN 0.382 nan 8.370 nan 0.000 0.496 131 G N 0.390 109.191 108.800 0.002 0.000 2.870 131 G HA2 0.231 4.191 3.960 -0.000 0.000 0.299 131 G HA3 0.231 4.191 3.960 -0.000 0.000 0.299 131 G C 0.543 175.444 174.900 0.002 0.000 1.324 131 G CA -0.704 44.398 45.100 0.002 0.000 0.808 131 G HN 0.451 nan 8.290 nan 0.000 0.535 132 I N 0.447 121.018 120.570 0.002 0.000 2.567 132 I HA -0.101 4.069 4.170 -0.000 0.000 0.257 132 I C 2.599 178.717 176.117 0.002 0.000 1.184 132 I CA 2.045 63.346 61.300 0.002 0.000 1.451 132 I CB 0.224 38.226 38.000 0.002 0.000 1.089 132 I HN 0.566 nan 8.210 nan 0.000 0.441 133 T N -2.290 112.266 114.554 0.002 0.000 3.100 133 T HA 0.459 4.809 4.350 -0.000 0.000 0.253 133 T C 0.719 175.420 174.700 0.003 0.000 1.118 133 T CA 0.250 62.352 62.100 0.003 0.000 1.058 133 T CB 0.237 69.107 68.868 0.003 0.000 0.953 133 T HN 0.517 nan 8.240 nan 0.000 0.515 134 G N 0.483 109.284 108.800 0.002 0.000 2.351 134 G HA2 0.237 4.196 3.960 -0.000 0.000 0.353 134 G HA3 0.237 4.196 3.960 -0.000 0.000 0.353 134 G C -1.822 173.080 174.900 0.002 0.000 1.358 134 G CA -1.285 43.816 45.100 0.002 0.000 0.995 134 G HN 0.341 nan 8.290 nan 0.000 0.611 135 K N 0.258 120.659 120.400 0.001 0.000 2.118 135 K HA 0.429 4.749 4.320 -0.000 0.000 0.267 135 K C 0.342 176.944 176.600 0.003 0.000 0.991 135 K CA -0.635 55.652 56.287 0.001 0.000 0.916 135 K CB 2.095 34.594 32.500 -0.002 0.000 1.041 135 K HN 0.654 nan 8.250 nan 0.000 0.455 136 E N 2.420 122.622 120.200 0.004 0.000 2.413 136 E HA -0.071 4.279 4.350 -0.000 0.000 0.263 136 E C -0.685 175.921 176.600 0.010 0.000 1.015 136 E CA -0.066 56.339 56.400 0.008 0.000 0.916 136 E CB 0.620 30.325 29.700 0.010 0.000 0.947 136 E HN 0.284 nan 8.360 nan 0.000 0.440 137 R N 4.627 125.136 120.500 0.014 0.000 2.220 137 R HA 0.212 4.552 4.340 -0.000 0.000 0.340 137 R C -0.215 176.099 176.300 0.024 0.000 1.076 137 R CA -0.295 55.815 56.100 0.017 0.000 0.920 137 R CB 0.288 30.600 30.300 0.020 0.000 1.062 137 R HN 0.468 nan 8.270 nan 0.000 0.469 138 L N 2.380 123.615 121.223 0.020 0.000 2.472 138 L HA 0.257 4.597 4.340 -0.000 0.000 0.260 138 L C 0.559 177.452 176.870 0.038 0.000 1.209 138 L CA 0.044 54.899 54.840 0.025 0.000 0.817 138 L CB 0.444 42.512 42.059 0.014 0.000 1.106 138 L HN 0.426 nan 8.230 nan 0.000 0.479 139 K N 0.891 121.319 120.400 0.046 0.000 2.259 139 K HA 0.800 5.120 4.320 -0.000 0.000 0.249 139 K C -1.460 175.137 176.600 -0.005 0.000 0.942 139 K CA -0.543 55.786 56.287 0.070 0.000 0.816 139 K CB 2.022 34.604 32.500 0.138 0.000 1.155 139 K HN 0.683 nan 8.250 nan 0.000 0.428 140 A N 2.568 125.404 122.820 0.028 0.000 2.515 140 A HA 0.762 5.081 4.320 -0.000 0.000 0.298 140 A C -1.907 175.697 177.584 0.035 0.000 1.059 140 A CA -0.684 51.332 52.037 -0.035 0.000 0.698 140 A CB 0.856 19.979 19.000 0.204 0.000 1.289 140 A HN 0.762 nan 8.150 nan 0.000 0.404 141 Y N -1.332 119.114 120.300 0.243 0.000 2.750 141 Y HA 0.719 5.269 4.550 -0.000 0.000 0.335 141 Y C 0.436 176.423 175.900 0.144 0.000 1.252 141 Y CA -0.980 57.173 58.100 0.090 0.000 1.064 141 Y CB 0.018 38.524 38.460 0.077 0.000 1.321 141 Y HN 1.116 nan 8.280 nan 0.000 0.451 142 G N -0.178 108.793 108.800 0.285 0.000 2.683 142 G HA2 0.261 4.221 3.960 -0.000 0.000 0.260 142 G HA3 0.261 4.221 3.960 -0.000 0.000 0.260 142 G C -0.637 174.520 174.900 0.427 0.000 1.238 142 G CA -0.492 44.750 45.100 0.237 0.000 0.934 142 G HN 0.881 nan 8.290 nan 0.000 0.534 143 E N -0.791 119.589 120.200 0.301 0.000 2.529 143 E HA 0.013 4.363 4.350 -0.000 0.000 0.259 143 E C 0.037 176.842 176.600 0.341 0.000 0.966 143 E CA -0.155 56.450 56.400 0.343 0.000 0.937 143 E CB 0.162 29.961 29.700 0.164 0.000 0.923 143 E HN 0.231 nan 8.360 nan 0.000 0.468 144 L N 6.902 128.391 121.223 0.443 0.000 2.360 144 L HA 0.275 4.615 4.340 -0.000 0.000 0.276 144 L C 0.316 177.240 176.870 0.090 0.000 1.121 144 L CA -0.231 54.682 54.840 0.121 0.000 0.845 144 L CB 0.116 42.117 42.059 -0.098 0.000 1.143 144 L HN 0.512 nan 8.230 nan 0.000 0.452 145 I N -0.043 120.538 120.570 0.019 0.000 2.892 145 I HA 0.810 4.980 4.170 -0.000 0.000 0.306 145 I C -0.461 175.604 176.117 -0.086 0.000 1.078 145 I CA -0.468 60.821 61.300 -0.019 0.000 1.032 145 I CB 2.463 40.450 38.000 -0.023 0.000 1.229 145 I HN 0.436 nan 8.210 nan 0.000 0.435 146 T N 1.268 115.752 114.554 -0.115 0.000 2.894 146 T HA 0.371 4.721 4.350 -0.000 0.000 0.309 146 T C -0.550 174.016 174.700 -0.222 0.000 1.208 146 T CA -0.633 61.351 62.100 -0.192 0.000 1.016 146 T CB 1.451 70.245 68.868 -0.124 0.000 1.192 146 T HN 0.904 nan 8.240 nan 0.000 0.491 147 N N 1.710 120.204 118.700 -0.343 0.000 2.238 147 N HA 0.205 4.945 4.740 -0.000 0.000 0.222 147 N C -0.044 175.337 175.510 -0.215 0.000 1.133 147 N CA -0.140 52.730 53.050 -0.300 0.000 0.854 147 N CB 0.040 38.259 38.487 -0.445 0.000 1.041 147 N HN 0.704 nan 8.380 nan 0.000 0.510 148 D N -0.755 119.546 120.400 -0.165 0.000 2.946 148 D HA -0.148 4.491 4.640 -0.000 0.000 0.202 148 D C 0.681 176.953 176.300 -0.047 0.000 1.068 148 D CA 0.866 54.816 54.000 -0.084 0.000 1.011 148 D CB -0.503 40.262 40.800 -0.057 0.000 1.105 148 D HN 0.383 nan 8.370 nan 0.000 0.425 149 K N -0.935 119.415 120.400 -0.084 0.000 2.286 149 K HA 0.174 4.494 4.320 -0.000 0.000 0.203 149 K C 0.997 177.759 176.600 0.271 0.000 1.078 149 K CA 0.967 57.316 56.287 0.104 0.000 0.957 149 K CB 0.556 33.165 32.500 0.182 0.000 1.018 149 K HN 0.419 nan 8.250 nan 0.000 0.484 150 W N 0.322 121.613 121.300 -0.016 0.000 3.213 150 W HA 0.528 5.188 4.660 -0.000 0.000 0.318 150 W C -1.194 175.307 176.519 -0.028 0.000 1.248 150 W CA -0.801 56.530 57.345 -0.023 0.000 1.187 150 W CB 0.302 29.746 29.460 -0.026 0.000 1.403 150 W HN -0.326 nan 8.180 nan 0.000 0.556 151 T N 4.574 119.197 114.554 0.116 0.000 2.907 151 T HA 0.741 5.091 4.350 -0.000 0.000 0.284 151 T C -0.362 174.375 174.700 0.061 0.000 1.004 151 T CA -0.832 61.270 62.100 0.003 0.000 1.063 151 T CB 0.961 69.823 68.868 -0.011 0.000 0.992 151 T HN 0.601 nan 8.240 nan 0.000 0.483 152 R N 1.371 121.864 120.500 -0.012 0.000 2.692 152 R HA 0.312 4.652 4.340 -0.000 0.000 0.269 152 R C -1.556 174.713 176.300 -0.051 0.000 1.030 152 R CA -0.937 55.157 56.100 -0.010 0.000 0.882 152 R CB 0.820 31.170 30.300 0.083 0.000 1.250 152 R HN 0.709 nan 8.270 nan 0.000 0.465 153 N N 1.817 120.465 118.700 -0.087 0.000 2.479 153 N HA 0.266 5.006 4.740 -0.000 0.000 0.285 153 N C -0.636 174.892 175.510 0.030 0.000 1.075 153 N CA -0.631 52.411 53.050 -0.012 0.000 0.967 153 N CB 1.641 40.108 38.487 -0.033 0.000 1.137 153 N HN 0.433 nan 8.380 nan 0.000 0.472 154 R N 0.848 121.388 120.500 0.066 0.000 2.637 154 R HA 0.322 4.662 4.340 -0.000 0.000 0.269 154 R C -2.037 174.284 176.300 0.035 0.000 1.089 154 R CA -1.242 54.885 56.100 0.045 0.000 1.177 154 R CB 0.157 30.488 30.300 0.052 0.000 1.091 154 R HN 0.434 nan 8.270 nan 0.000 0.540 155 P HA 0.036 nan 4.420 nan 0.000 0.272 155 P C -0.451 176.828 177.300 -0.035 0.000 1.223 155 P CA 0.083 63.172 63.100 -0.018 0.000 0.784 155 P CB 0.451 32.143 31.700 -0.014 0.000 0.923 156 I N 2.216 122.717 120.570 -0.114 0.000 2.517 156 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 156 I C 0.518 176.592 176.117 -0.073 0.000 1.106 156 I CA 0.458 61.658 61.300 -0.167 0.000 1.402 156 I CB -0.173 37.538 38.000 -0.481 0.000 1.399 156 I HN 0.124 nan 8.210 nan 0.000 0.535 157 V N 2.481 122.392 119.914 -0.005 0.000 3.242 157 V HA 0.754 4.873 4.120 -0.000 0.000 0.298 157 V C -0.472 175.664 176.094 0.070 0.000 1.352 157 V CA -0.741 61.578 62.300 0.032 0.000 1.052 157 V CB 1.822 33.665 31.823 0.032 0.000 1.101 157 V HN 0.678 nan 8.190 nan 0.000 0.446 158 S N 0.245 116.003 115.700 0.096 0.000 2.607 158 S HA 0.849 5.319 4.470 -0.000 0.000 0.303 158 S C -0.354 174.318 174.600 0.121 0.000 1.086 158 S CA -0.237 58.042 58.200 0.131 0.000 0.995 158 S CB 1.891 65.210 63.200 0.199 0.000 1.084 158 S HN 1.620 nan 8.310 nan 0.000 0.507 159 T N 0.598 115.230 114.554 0.131 0.000 2.885 159 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 159 T C -1.167 173.581 174.700 0.081 0.000 1.019 159 T CA -0.739 61.416 62.100 0.092 0.000 1.010 159 T CB 0.704 69.621 68.868 0.082 0.000 1.022 159 T HN 0.705 nan 8.240 nan 0.000 0.466 160 K N 2.777 123.171 120.400 -0.011 0.000 2.156 160 K HA 0.624 4.944 4.320 -0.000 0.000 0.254 160 K C -0.747 175.870 176.600 0.029 0.000 0.950 160 K CA -0.912 55.318 56.287 -0.095 0.000 0.849 160 K CB 1.757 34.129 32.500 -0.214 0.000 1.100 160 K HN 0.404 nan 8.250 nan 0.000 0.434 161 K N 2.924 123.381 120.400 0.096 0.000 2.535 161 K HA 0.292 4.612 4.320 -0.000 0.000 0.251 161 K C -1.235 175.406 176.600 0.068 0.000 0.942 161 K CA -0.540 55.802 56.287 0.093 0.000 0.798 161 K CB 1.268 33.846 32.500 0.129 0.000 1.267 161 K HN 0.490 nan 8.250 nan 0.000 0.434 162 L N 3.849 125.083 121.223 0.019 0.000 2.397 162 L HA 0.161 4.500 4.340 -0.000 0.000 0.271 162 L C 0.311 177.152 176.870 -0.048 0.000 1.148 162 L CA -0.172 54.675 54.840 0.011 0.000 0.825 162 L CB 0.651 42.715 42.059 0.009 0.000 1.117 162 L HN 0.791 nan 8.230 nan 0.000 0.456 163 D N 1.506 121.872 120.400 -0.057 0.000 2.478 163 D HA 0.149 4.789 4.640 -0.000 0.000 0.263 163 D C 0.440 176.727 176.300 -0.022 0.000 1.153 163 D CA -0.632 53.301 54.000 -0.113 0.000 1.038 163 D CB 0.685 41.391 40.800 -0.156 0.000 1.120 163 D HN 0.247 nan 8.370 nan 0.000 0.564 164 K N -0.870 119.521 120.400 -0.015 0.000 2.360 164 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 164 K C 0.934 177.544 176.600 0.018 0.000 1.046 164 K CA 1.017 57.305 56.287 0.002 0.000 0.945 164 K CB -0.008 32.494 32.500 0.002 0.000 0.750 164 K HN 0.477 nan 8.250 nan 0.000 0.464 165 E N -0.488 119.733 120.200 0.036 0.000 2.463 165 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 165 E C 0.595 177.221 176.600 0.043 0.000 1.041 165 E CA 0.135 56.560 56.400 0.042 0.000 0.879 165 E CB 0.652 30.387 29.700 0.057 0.000 0.997 165 E HN 0.426 nan 8.360 nan 0.000 0.478 166 G N 2.226 111.050 108.800 0.041 0.000 2.143 166 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.249 166 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.249 166 G C 0.119 175.054 174.900 0.058 0.000 0.981 166 G CA -0.042 45.082 45.100 0.039 0.000 0.665 166 G HN 0.151 nan 8.290 nan 0.000 0.528 167 R N 0.318 120.873 120.500 0.092 0.000 2.428 167 R HA 0.540 4.880 4.340 -0.000 0.000 0.294 167 R C -0.080 176.337 176.300 0.195 0.000 1.000 167 R CA -0.298 55.877 56.100 0.126 0.000 0.960 167 R CB 0.966 31.349 30.300 0.138 0.000 1.076 167 R HN 0.138 nan 8.270 nan 0.000 0.475 168 T N 3.063 117.709 114.554 0.153 0.000 2.817 168 T HA 0.193 4.543 4.350 -0.000 0.000 0.293 168 T C -0.252 174.580 174.700 0.220 0.000 0.964 168 T CA -0.219 61.968 62.100 0.143 0.000 1.085 168 T CB 0.300 69.188 68.868 0.033 0.000 0.921 168 T HN 0.373 nan 8.240 nan 0.000 0.502 169 H N 1.877 120.925 119.070 -0.036 0.000 2.492 169 H HA 0.316 4.872 4.556 -0.000 0.000 0.345 169 H C -0.173 175.016 175.328 -0.232 0.000 1.136 169 H CA -0.830 55.155 56.048 -0.106 0.000 1.202 169 H CB 1.344 31.009 29.762 -0.162 0.000 1.524 169 H HN 0.583 nan 8.280 nan 0.000 0.506 170 H N 2.660 121.607 119.070 -0.206 0.000 2.459 170 H HA 0.160 4.716 4.556 -0.000 0.000 0.332 170 H C -0.930 174.171 175.328 -0.379 0.000 1.094 170 H CA -0.372 55.583 56.048 -0.155 0.000 1.224 170 H CB 1.270 30.975 29.762 -0.095 0.000 1.449 170 H HN 0.545 nan 8.280 nan 0.000 0.484 171 Y N 2.070 122.404 120.300 0.056 0.000 2.364 171 Y HA 0.343 4.893 4.550 -0.000 0.000 0.340 171 Y C 0.173 176.040 175.900 -0.055 0.000 0.975 171 Y CA -0.700 57.374 58.100 -0.044 0.000 1.089 171 Y CB 2.029 40.495 38.460 0.010 0.000 1.192 171 Y HN 0.413 nan 8.280 nan 0.000 0.454 172 M N 4.076 123.656 119.600 -0.034 0.000 2.378 172 M HA 0.594 5.074 4.480 -0.000 0.000 0.289 172 M C -1.804 174.466 176.300 -0.050 0.000 1.136 172 M CA -0.470 54.842 55.300 0.019 0.000 0.917 172 M CB 1.907 34.551 32.600 0.073 0.000 1.669 172 M HN 0.743 nan 8.290 nan 0.000 0.461 173 R N 4.016 124.533 120.500 0.027 0.000 2.599 173 R HA 0.822 5.162 4.340 -0.000 0.000 0.295 173 R C -1.573 174.758 176.300 0.052 0.000 0.963 173 R CA -0.432 55.620 56.100 -0.079 0.000 0.883 173 R CB 2.048 32.308 30.300 -0.065 0.000 1.171 173 R HN 0.693 nan 8.270 nan 0.000 0.450 174 F N -1.452 118.412 119.950 -0.145 0.000 2.745 174 F HA 0.546 5.072 4.527 -0.000 0.000 0.316 174 F C -1.188 174.456 175.800 -0.260 0.000 1.155 174 F CA -1.218 56.731 58.000 -0.084 0.000 0.937 174 F CB 1.185 40.255 39.000 0.116 0.000 1.361 174 F HN 0.384 nan 8.300 nan 0.000 0.472 175 H N -0.504 118.685 119.070 0.198 0.000 2.731 175 H HA 0.841 5.397 4.556 -0.000 0.000 0.368 175 H C -1.312 173.967 175.328 -0.082 0.000 1.168 175 H CA -1.088 54.928 56.048 -0.054 0.000 1.181 175 H CB 2.287 31.974 29.762 -0.124 0.000 1.743 175 H HN 0.613 nan 8.280 nan 0.000 0.547 176 V N 1.360 121.293 119.914 0.031 0.000 2.577 176 V HA 0.254 4.373 4.120 -0.000 0.000 0.303 176 V C -0.537 175.541 176.094 -0.027 0.000 1.042 176 V CA -0.725 61.574 62.300 -0.002 0.000 0.872 176 V CB 1.687 33.545 31.823 0.058 0.000 0.998 176 V HN 0.765 nan 8.190 nan 0.000 0.423 177 E N 3.149 123.320 120.200 -0.048 0.000 2.210 177 E HA 0.682 5.032 4.350 -0.000 0.000 0.266 177 E C -0.447 176.178 176.600 0.042 0.000 0.883 177 E CA -0.354 56.061 56.400 0.025 0.000 0.761 177 E CB 2.008 31.766 29.700 0.097 0.000 1.156 177 E HN 0.805 nan 8.360 nan 0.000 0.412 178 S N 3.024 118.748 115.700 0.041 0.000 2.767 178 S HA 0.356 4.826 4.470 -0.000 0.000 0.300 178 S C 0.726 175.352 174.600 0.043 0.000 1.123 178 S CA -0.758 57.463 58.200 0.035 0.000 0.992 178 S CB 1.434 64.647 63.200 0.022 0.000 1.138 178 S HN 0.588 nan 8.310 nan 0.000 0.550 179 K N 0.303 120.724 120.400 0.035 0.000 2.360 179 K HA 0.023 4.342 4.320 -0.000 0.000 0.201 179 K C 1.325 177.944 176.600 0.032 0.000 1.046 179 K CA 1.014 57.322 56.287 0.035 0.000 0.945 179 K CB -0.127 32.389 32.500 0.027 0.000 0.750 179 K HN 0.513 nan 8.250 nan 0.000 0.464 180 K N -0.536 119.881 120.400 0.029 0.000 2.435 180 K HA 0.128 4.448 4.320 -0.000 0.000 0.199 180 K C 0.109 176.727 176.600 0.030 0.000 1.153 180 K CA 0.248 56.551 56.287 0.026 0.000 0.974 180 K CB 0.766 33.278 32.500 0.020 0.000 0.997 180 K HN -0.135 nan 8.250 nan 0.000 0.547 181 K N 0.857 121.277 120.400 0.034 0.000 2.512 181 K HA 0.483 4.803 4.320 -0.000 0.000 0.263 181 K C -1.008 175.622 176.600 0.050 0.000 0.966 181 K CA -0.531 55.779 56.287 0.038 0.000 0.851 181 K CB 2.417 34.934 32.500 0.028 0.000 1.395 181 K HN -0.090 nan 8.250 nan 0.000 0.440 182 I N 1.298 121.905 120.570 0.062 0.000 2.436 182 I HA 0.416 4.585 4.170 -0.000 0.000 0.289 182 I C -0.416 175.764 176.117 0.104 0.000 1.010 182 I CA -0.916 60.436 61.300 0.087 0.000 1.098 182 I CB 2.019 40.077 38.000 0.097 0.000 1.266 182 I HN 0.609 nan 8.210 nan 0.000 0.434 183 A N 6.284 129.162 122.820 0.096 0.000 2.325 183 A HA 0.790 5.110 4.320 -0.000 0.000 0.333 183 A C -1.137 176.487 177.584 0.066 0.000 1.155 183 A CA -0.497 51.577 52.037 0.060 0.000 0.814 183 A CB 1.457 20.452 19.000 -0.007 0.000 1.206 183 A HN 0.587 nan 8.150 nan 0.000 0.482 184 L N 2.698 123.902 121.223 -0.032 0.000 2.296 184 L HA 0.663 5.003 4.340 -0.000 0.000 0.286 184 L C -0.867 175.794 176.870 -0.349 0.000 1.023 184 L CA -0.201 54.475 54.840 -0.273 0.000 0.812 184 L CB 1.533 43.502 42.059 -0.149 0.000 1.223 184 L HN 0.390 nan 8.230 nan 0.000 0.421 185 V N 4.808 124.348 119.914 -0.625 0.000 2.459 185 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 185 V C -0.861 174.791 176.094 -0.738 0.000 1.029 185 V CA -0.633 61.214 62.300 -0.755 0.000 0.874 185 V CB 1.344 32.396 31.823 -1.285 0.000 0.985 185 V HN 0.893 nan 8.190 nan 0.000 0.438 186 H N 4.442 123.021 119.070 -0.818 0.000 2.489 186 H HA 0.773 5.329 4.556 -0.000 0.000 0.343 186 H C -1.333 173.650 175.328 -0.575 0.000 1.086 186 H CA -0.625 54.981 56.048 -0.736 0.000 1.198 186 H CB 1.670 30.744 29.762 -1.146 0.000 1.490 186 H HN 0.574 nan 8.280 nan 0.000 0.504 187 L N 3.868 124.540 121.223 -0.918 0.000 2.408 187 L HA 0.469 4.809 4.340 -0.000 0.000 0.268 187 L C -1.243 175.233 176.870 -0.656 0.000 0.986 187 L CA -0.465 53.972 54.840 -0.671 0.000 0.820 187 L CB 2.010 43.763 42.059 -0.509 0.000 1.303 187 L HN 0.852 nan 8.230 nan 0.000 0.411 188 E N 3.757 123.680 120.200 -0.462 0.000 2.199 188 E HA 0.800 5.149 4.350 -0.000 0.000 0.265 188 E C -1.666 174.735 176.600 -0.331 0.000 0.882 188 E CA -0.657 55.496 56.400 -0.410 0.000 0.759 188 E CB 1.702 31.302 29.700 -0.167 0.000 1.148 188 E HN 0.883 nan 8.360 nan 0.000 0.412 189 A N 4.076 126.712 122.820 -0.306 0.000 2.485 189 A HA 0.790 5.110 4.320 -0.000 0.000 0.292 189 A C -1.403 176.088 177.584 -0.154 0.000 1.147 189 A CA -0.844 51.099 52.037 -0.156 0.000 0.750 189 A CB 1.582 20.530 19.000 -0.088 0.000 1.331 189 A HN 0.637 nan 8.150 nan 0.000 0.419 190 K N 0.674 121.001 120.400 -0.122 0.000 2.542 190 K HA 0.499 4.819 4.320 -0.000 0.000 0.259 190 K C -0.804 175.745 176.600 -0.084 0.000 0.932 190 K CA -0.583 55.616 56.287 -0.146 0.000 0.820 190 K CB 1.688 33.960 32.500 -0.379 0.000 1.345 190 K HN 0.692 nan 8.250 nan 0.000 0.432 191 E N 1.458 121.628 120.200 -0.051 0.000 2.502 191 E HA -0.063 4.287 4.350 -0.000 0.000 0.261 191 E C -0.852 175.712 176.600 -0.059 0.000 0.974 191 E CA 0.273 56.635 56.400 -0.064 0.000 0.936 191 E CB 0.703 30.384 29.700 -0.032 0.000 0.926 191 E HN 0.525 nan 8.360 nan 0.000 0.459 192 S N 2.255 117.916 115.700 -0.065 0.000 2.508 192 S HA 0.395 4.864 4.470 -0.000 0.000 0.284 192 S C 0.679 175.259 174.600 -0.033 0.000 1.192 192 S CA 0.087 58.260 58.200 -0.044 0.000 1.070 192 S CB 1.399 64.573 63.200 -0.042 0.000 1.004 192 S HN 0.560 nan 8.310 nan 0.000 0.493 193 K N 2.758 123.147 120.400 -0.018 0.000 2.426 193 K HA 0.203 4.523 4.320 -0.000 0.000 0.193 193 K C 1.627 178.225 176.600 -0.003 0.000 1.028 193 K CA 0.998 57.280 56.287 -0.009 0.000 1.047 193 K CB -0.438 32.060 32.500 -0.002 0.000 0.821 193 K HN 0.808 nan 8.250 nan 0.000 0.513 194 Q N -0.450 119.348 119.800 -0.004 0.000 2.471 194 Q HA 0.117 4.457 4.340 -0.000 0.000 0.241 194 Q C -0.118 175.889 176.000 0.011 0.000 0.886 194 Q CA -0.028 55.777 55.803 0.003 0.000 0.953 194 Q CB 0.566 29.305 28.738 0.001 0.000 1.108 194 Q HN 0.702 nan 8.270 nan 0.000 0.575 195 N N -0.759 117.944 118.700 0.006 0.000 2.477 195 N HA 0.126 4.866 4.740 -0.000 0.000 0.284 195 N C -0.499 175.036 175.510 0.040 0.000 1.182 195 N CA -0.411 52.655 53.050 0.026 0.000 0.949 195 N CB 0.791 39.282 38.487 0.007 0.000 1.204 195 N HN 0.074 nan 8.380 nan 0.000 0.526 196 Y N 1.094 121.374 120.300 -0.034 0.000 2.153 196 Y HA -0.104 4.446 4.550 -0.000 0.000 0.289 196 Y C 1.014 176.890 175.900 -0.040 0.000 1.127 196 Y CA 1.149 59.230 58.100 -0.032 0.000 1.131 196 Y CB 0.095 38.536 38.460 -0.032 0.000 0.995 196 Y HN 0.477 nan 8.280 nan 0.000 0.505 197 Q N 3.726 123.562 119.800 0.061 0.000 2.352 197 Q HA 0.194 4.534 4.340 -0.000 0.000 0.260 197 Q C -2.588 173.352 176.000 -0.100 0.000 0.976 197 Q CA -2.155 53.619 55.803 -0.048 0.000 0.881 197 Q CB 0.407 29.153 28.738 0.014 0.000 1.235 197 Q HN 0.234 nan 8.270 nan 0.000 0.419 198 P HA 0.083 nan 4.420 nan 0.000 0.272 198 P C -0.680 176.620 177.300 -0.002 0.000 1.230 198 P CA -0.171 62.889 63.100 -0.066 0.000 0.788 198 P CB 0.667 32.317 31.700 -0.083 0.000 0.949 199 D N 0.952 121.358 120.400 0.010 0.000 2.345 199 D HA 0.192 4.831 4.640 -0.000 0.000 0.247 199 D C -0.146 176.287 176.300 0.222 0.000 1.108 199 D CA 0.369 54.399 54.000 0.050 0.000 0.894 199 D CB 0.202 41.009 40.800 0.011 0.000 1.203 199 D HN 0.168 nan 8.370 nan 0.000 0.430 200 F N 1.837 121.760 119.950 -0.046 0.000 2.421 200 F HA 0.215 4.742 4.527 -0.000 0.000 0.358 200 F C 1.480 177.271 175.800 -0.015 0.000 1.115 200 F CA -0.883 57.096 58.000 -0.035 0.000 1.160 200 F CB 0.544 39.538 39.000 -0.010 0.000 1.123 200 F HN 0.285 nan 8.300 nan 0.000 0.508 201 I N 1.867 122.500 120.570 0.105 0.000 2.731 201 I HA -0.004 4.166 4.170 -0.000 0.000 0.260 201 I C 0.600 176.796 176.117 0.132 0.000 1.138 201 I CA 0.551 61.901 61.300 0.083 0.000 1.461 201 I CB 0.151 38.164 38.000 0.022 0.000 1.128 201 I HN 0.515 nan 8.210 nan 0.000 0.438 202 N N 0.820 119.590 118.700 0.117 0.000 2.431 202 N HA 0.425 5.165 4.740 -0.000 0.000 0.275 202 N C -1.587 174.000 175.510 0.128 0.000 1.091 202 N CA -0.449 52.735 53.050 0.222 0.000 0.922 202 N CB 2.263 40.946 38.487 0.327 0.000 1.666 202 N HN -0.074 nan 8.380 nan 0.000 0.484 203 M N 3.987 123.703 119.600 0.194 0.000 2.255 203 M HA 0.306 4.786 4.480 -0.000 0.000 0.275 203 M C -2.066 174.261 176.300 0.045 0.000 1.050 203 M CA -0.545 54.760 55.300 0.009 0.000 0.978 203 M CB 1.287 33.876 32.600 -0.018 0.000 1.761 203 M HN 0.642 nan 8.290 nan 0.000 0.479 204 Y N 2.454 122.670 120.300 -0.141 0.000 2.615 204 Y HA 0.897 5.447 4.550 -0.000 0.000 0.341 204 Y C -1.967 173.812 175.900 -0.201 0.000 1.089 204 Y CA -1.302 56.603 58.100 -0.325 0.000 1.049 204 Y CB 1.247 39.155 38.460 -0.920 0.000 1.296 204 Y HN 0.277 nan 8.280 nan 0.000 0.470 205 V N 2.110 122.086 119.914 0.103 0.000 2.577 205 V HA 0.367 4.486 4.120 -0.000 0.000 0.303 205 V C -1.381 174.778 176.094 0.109 0.000 1.042 205 V CA -0.743 61.575 62.300 0.031 0.000 0.872 205 V CB 1.662 33.483 31.823 -0.004 0.000 0.998 205 V HN 0.768 nan 8.190 nan 0.000 0.423 206 D N 3.373 123.820 120.400 0.079 0.000 2.349 206 D HA 0.524 5.164 4.640 -0.000 0.000 0.232 206 D C -0.625 175.705 176.300 0.049 0.000 1.071 206 D CA -0.028 54.019 54.000 0.078 0.000 0.832 206 D CB 2.208 43.066 40.800 0.097 0.000 1.086 206 D HN 0.255 nan 8.370 nan 0.000 0.504 207 V N 4.337 124.279 119.914 0.046 0.000 2.417 207 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 207 V C -2.145 173.974 176.094 0.041 0.000 1.024 207 V CA -1.969 60.355 62.300 0.040 0.000 0.861 207 V CB 1.920 33.759 31.823 0.026 0.000 0.985 207 V HN 0.329 nan 8.190 nan 0.000 0.436 208 P HA 0.183 nan 4.420 nan 0.000 0.262 208 P C 0.967 178.286 177.300 0.031 0.000 1.182 208 P CA 1.446 64.569 63.100 0.037 0.000 0.761 208 P CB 0.489 32.212 31.700 0.038 0.000 0.795 209 G N 1.206 110.023 108.800 0.028 0.000 2.179 209 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.260 209 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.260 209 G C 0.037 174.954 174.900 0.028 0.000 0.977 209 G CA -0.196 44.919 45.100 0.025 0.000 0.641 209 G HN 0.528 nan 8.290 nan 0.000 0.533 210 E N -0.134 120.087 120.200 0.034 0.000 2.299 210 E HA 0.470 4.820 4.350 -0.000 0.000 0.265 210 E C -0.027 176.603 176.600 0.050 0.000 0.911 210 E CA -0.993 55.434 56.400 0.045 0.000 0.789 210 E CB 1.631 31.360 29.700 0.050 0.000 1.246 210 E HN 0.321 nan 8.360 nan 0.000 0.427 211 K N 1.452 121.890 120.400 0.063 0.000 2.326 211 K HA 0.073 4.393 4.320 -0.000 0.000 0.275 211 K C 0.292 176.940 176.600 0.081 0.000 1.018 211 K CA -0.310 56.013 56.287 0.060 0.000 0.962 211 K CB 0.788 33.326 32.500 0.063 0.000 0.953 211 K HN 0.382 nan 8.250 nan 0.000 0.475 212 R N 3.397 123.921 120.500 0.039 0.000 2.537 212 R HA -0.109 4.231 4.340 -0.000 0.000 0.281 212 R C -1.324 175.023 176.300 0.078 0.000 0.988 212 R CA 0.343 56.447 56.100 0.006 0.000 1.077 212 R CB 0.199 30.411 30.300 -0.147 0.000 0.932 212 R HN 0.602 nan 8.270 nan 0.000 0.409 213 Y N 4.982 125.267 120.300 -0.026 0.000 2.342 213 Y HA 0.246 4.796 4.550 -0.000 0.000 0.338 213 Y C -1.308 174.593 175.900 0.002 0.000 0.965 213 Y CA -0.735 57.386 58.100 0.036 0.000 1.159 213 Y CB 0.798 39.279 38.460 0.034 0.000 1.157 213 Y HN 0.540 nan 8.280 nan 0.000 0.486 214 Y N 6.810 127.026 120.300 -0.140 0.000 2.383 214 Y HA 0.174 4.723 4.550 -0.000 0.000 0.344 214 Y C 0.703 176.629 175.900 0.043 0.000 0.986 214 Y CA -0.130 57.986 58.100 0.027 0.000 1.175 214 Y CB 1.027 39.472 38.460 -0.025 0.000 1.152 214 Y HN 0.688 nan 8.280 nan 0.000 0.511 215 L N 3.588 124.989 121.223 0.296 0.000 2.162 215 L HA 0.134 4.473 4.340 -0.000 0.000 0.205 215 L C 0.073 177.082 176.870 0.231 0.000 1.086 215 L CA 0.948 55.959 54.840 0.285 0.000 0.778 215 L CB 0.216 42.419 42.059 0.241 0.000 0.928 215 L HN 0.513 nan 8.230 nan 0.000 0.446 216 I N 0.136 120.862 120.570 0.260 0.000 2.468 216 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 216 I C -0.586 175.701 176.117 0.282 0.000 1.038 216 I CA -0.459 60.981 61.300 0.234 0.000 1.083 216 I CB 1.826 39.971 38.000 0.242 0.000 1.223 216 I HN -0.071 nan 8.210 nan 0.000 0.443 217 K N 6.780 127.284 120.400 0.175 0.000 2.234 217 K HA 0.443 4.763 4.320 -0.000 0.000 0.282 217 K C -2.375 174.276 176.600 0.085 0.000 1.039 217 K CA -1.551 54.785 56.287 0.081 0.000 0.928 217 K CB 0.885 33.342 32.500 -0.072 0.000 1.039 217 K HN 0.199 nan 8.250 nan 0.000 0.470 218 P HA -0.049 nan 4.420 nan 0.000 0.268 218 P C 0.348 177.715 177.300 0.111 0.000 1.208 218 P CA -0.130 63.041 63.100 0.118 0.000 0.777 218 P CB 0.671 32.451 31.700 0.134 0.000 0.875 219 K N 1.760 122.228 120.400 0.112 0.000 2.097 219 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 219 K C 0.403 177.104 176.600 0.168 0.000 1.049 219 K CA 0.914 57.277 56.287 0.127 0.000 0.933 219 K CB -0.214 32.340 32.500 0.090 0.000 0.717 219 K HN 0.370 nan 8.250 nan 0.000 0.442 220 L N 3.517 124.798 121.223 0.097 0.000 2.312 220 L HA 0.105 4.445 4.340 -0.000 0.000 0.287 220 L C -0.122 176.758 176.870 0.017 0.000 1.091 220 L CA -0.555 54.293 54.840 0.013 0.000 0.846 220 L CB 0.384 42.454 42.059 0.018 0.000 1.219 220 L HN 0.351 nan 8.230 nan 0.000 0.439 221 H N 2.816 121.871 119.070 -0.024 0.000 2.670 221 H HA 0.603 5.159 4.556 -0.000 0.000 0.361 221 H C -2.673 172.623 175.328 -0.053 0.000 1.169 221 H CA -2.823 53.191 56.048 -0.056 0.000 1.198 221 H CB 0.680 30.397 29.762 -0.074 0.000 1.700 221 H HN 0.263 nan 8.280 nan 0.000 0.542 222 P HA -0.033 nan 4.420 nan 0.000 0.267 222 P C 1.233 178.553 177.300 0.034 0.000 1.200 222 P CA -0.311 62.781 63.100 -0.014 0.000 0.772 222 P CB 1.017 32.709 31.700 -0.014 0.000 0.855 223 V N 0.995 120.897 119.914 -0.019 0.000 2.469 223 V HA -0.179 3.941 4.120 -0.000 0.000 0.251 223 V C 1.053 177.177 176.094 0.050 0.000 1.064 223 V CA 1.895 64.199 62.300 0.007 0.000 1.066 223 V CB -0.628 31.185 31.823 -0.018 0.000 0.667 223 V HN 0.545 nan 8.190 nan 0.000 0.461 224 S N 1.240 116.956 115.700 0.027 0.000 3.869 224 S HA 0.221 4.691 4.470 -0.000 0.000 0.241 224 S C 0.188 174.797 174.600 0.014 0.000 1.363 224 S CA -0.256 57.952 58.200 0.014 0.000 0.894 224 S CB -0.463 62.734 63.200 -0.005 0.000 1.519 224 S HN 0.559 nan 8.310 nan 0.000 0.470 225 N N 0.000 118.723 118.700 0.038 0.000 1.763 225 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 225 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 225 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 225 N HN 0.000 nan 8.380 nan 0.000 0.667