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 3lk8_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.992 3.960 0.053 0.000 0.244 106 G C 0.000 174.818 174.900 -0.136 0.000 0.946 106 G CA 0.000 45.037 45.100 -0.106 0.000 0.502 107 P HA 0.545 nan 4.420 nan 0.000 0.275 107 P C -0.408 176.742 177.300 -0.250 0.000 1.228 107 P CA -0.102 62.875 63.100 -0.204 0.000 0.786 107 P CB 1.485 33.045 31.700 -0.234 0.000 0.927 108 V N -1.344 118.415 119.914 -0.258 0.000 3.078 108 V HA 0.558 4.710 4.120 0.053 0.000 0.311 108 V C -0.946 175.049 176.094 -0.165 0.000 1.138 108 V CA -1.421 60.738 62.300 -0.235 0.000 1.007 108 V CB 1.513 33.122 31.823 -0.357 0.000 1.045 108 V HN 0.515 nan 8.190 nan 0.000 0.432 109 W N 1.371 122.810 121.300 0.231 0.000 2.216 109 W HA 0.582 5.274 4.660 0.053 0.000 0.326 109 W C 1.093 177.693 176.519 0.135 0.000 1.319 109 W CA -0.328 57.125 57.345 0.180 0.000 1.213 109 W CB 0.623 30.201 29.460 0.197 0.000 1.171 109 W HN 0.520 nan 8.180 nan 0.000 0.557 110 R N 2.720 123.385 120.500 0.274 0.000 2.694 110 R HA 0.129 4.501 4.340 0.053 0.000 0.334 110 R C -0.282 176.034 176.300 0.028 0.000 1.143 110 R CA -0.225 55.938 56.100 0.105 0.000 1.073 110 R CB -0.135 30.195 30.300 0.050 0.000 1.366 110 R HN 0.391 nan 8.270 nan 0.000 0.577 111 K N -1.845 118.576 120.400 0.035 0.000 2.556 111 K HA 0.310 4.662 4.320 0.053 0.000 0.274 111 K C -0.433 176.081 176.600 -0.144 0.000 0.966 111 K CA -0.985 55.247 56.287 -0.091 0.000 0.865 111 K CB 1.248 33.771 32.500 0.040 0.000 1.444 111 K HN -0.134 nan 8.250 nan 0.000 0.433 112 H N 0.000 119.057 119.070 -0.021 0.000 2.553 112 H HA 0.125 4.713 4.556 0.053 0.000 0.276 112 H C -0.284 174.813 175.328 -0.385 0.000 0.979 112 H CA 0.541 56.458 56.048 -0.219 0.000 1.268 112 H CB 0.171 29.754 29.762 -0.299 0.000 1.450 112 H HN 0.434 nan 8.280 nan 0.000 0.527 113 Y N 1.533 121.800 120.300 -0.055 0.000 2.404 113 Y HA 0.256 4.838 4.550 0.053 0.000 0.344 113 Y C 0.213 175.990 175.900 -0.206 0.000 0.970 113 Y CA -0.467 57.549 58.100 -0.140 0.000 1.180 113 Y CB 0.946 39.357 38.460 -0.082 0.000 1.138 113 Y HN -0.102 nan 8.280 nan 0.000 0.510 114 I N 3.344 123.808 120.570 -0.178 0.000 2.474 114 I HA 0.331 4.533 4.170 0.053 0.000 0.294 114 I C 0.192 176.253 176.117 -0.093 0.000 1.005 114 I CA -0.783 60.372 61.300 -0.242 0.000 1.113 114 I CB 1.830 39.615 38.000 -0.358 0.000 1.289 114 I HN 0.518 nan 8.210 nan 0.000 0.436 115 T N 3.267 117.754 114.554 -0.112 0.000 2.925 115 T HA 0.754 5.136 4.350 0.053 0.000 0.285 115 T C -0.702 173.988 174.700 -0.017 0.000 1.021 115 T CA -0.564 61.488 62.100 -0.080 0.000 1.042 115 T CB 1.776 70.587 68.868 -0.095 0.000 1.037 115 T HN 0.511 nan 8.240 nan 0.000 0.481 116 Y N -0.387 119.815 120.300 -0.163 0.000 2.576 116 Y HA 0.843 5.426 4.550 0.055 0.000 0.346 116 Y C -0.588 175.291 175.900 -0.035 0.000 1.018 116 Y CA -1.587 56.452 58.100 -0.102 0.000 1.050 116 Y CB 1.810 40.160 38.460 -0.185 0.000 1.280 116 Y HN 0.948 nan 8.280 nan 0.000 0.474 117 R N 2.632 123.210 120.500 0.129 0.000 2.604 117 R HA 0.614 4.986 4.340 0.053 0.000 0.281 117 R C -2.037 174.344 176.300 0.135 0.000 1.020 117 R CA -0.780 55.345 56.100 0.042 0.000 0.899 117 R CB 1.694 32.008 30.300 0.024 0.000 1.205 117 R HN 0.950 nan 8.270 nan 0.000 0.450 118 I N 4.274 124.891 120.570 0.079 0.000 2.301 118 I HA 0.078 4.280 4.170 0.053 0.000 0.292 118 I C 1.018 177.110 176.117 -0.041 0.000 1.046 118 I CA -0.291 61.000 61.300 -0.014 0.000 1.282 118 I CB 1.361 39.255 38.000 -0.176 0.000 1.409 118 I HN 0.748 nan 8.210 nan 0.000 0.484 119 N N 5.534 124.234 118.700 -0.000 0.000 2.188 119 N HA -0.119 4.653 4.740 0.053 0.000 0.184 119 N C 0.072 175.608 175.510 0.043 0.000 1.018 119 N CA 1.122 54.195 53.050 0.039 0.000 0.858 119 N CB 0.302 38.825 38.487 0.061 0.000 0.989 119 N HN 0.796 nan 8.380 nan 0.000 0.426 120 N N -2.281 116.423 118.700 0.006 0.000 2.961 120 N HA 0.057 4.830 4.740 0.053 0.000 0.245 120 N C -1.940 173.556 175.510 -0.025 0.000 1.404 120 N CA -0.578 52.515 53.050 0.072 0.000 0.880 120 N CB 0.426 38.991 38.487 0.130 0.000 1.461 120 N HN -0.054 nan 8.380 nan 0.000 0.510 121 Y N -0.170 120.155 120.300 0.043 0.000 2.364 121 Y HA 0.358 4.942 4.550 0.057 0.000 0.340 121 Y C 0.962 176.635 175.900 -0.378 0.000 0.975 121 Y CA -0.549 57.465 58.100 -0.143 0.000 1.089 121 Y CB 2.027 40.432 38.460 -0.092 0.000 1.192 121 Y HN 0.594 nan 8.280 nan 0.000 0.454 122 T N 5.524 119.571 114.554 -0.844 0.000 2.928 122 T HA 0.047 4.429 4.350 0.053 0.000 0.305 122 T C -1.359 173.185 174.700 -0.259 0.000 1.035 122 T CA -1.191 60.492 62.100 -0.696 0.000 1.145 122 T CB 0.569 68.803 68.868 -1.056 0.000 0.963 122 T HN 0.522 nan 8.240 nan 0.000 0.545 123 P HA 0.069 nan 4.420 nan 0.000 0.237 123 P C 0.411 177.704 177.300 -0.011 0.000 1.178 123 P CA 0.387 63.468 63.100 -0.032 0.000 0.766 123 P CB 0.269 31.980 31.700 0.018 0.000 0.876 124 D N -0.454 119.903 120.400 -0.071 0.000 2.269 124 D HA 0.031 4.703 4.640 0.053 0.000 0.208 124 D C 1.118 177.287 176.300 -0.219 0.000 0.963 124 D CA 1.118 55.017 54.000 -0.168 0.000 0.864 124 D CB -0.032 40.475 40.800 -0.488 0.000 0.936 124 D HN 0.304 nan 8.370 nan 0.000 0.505 125 M N 0.003 119.514 119.600 -0.149 0.000 2.619 125 M HA 0.251 4.763 4.480 0.053 0.000 0.297 125 M C -0.576 175.695 176.300 -0.048 0.000 1.229 125 M CA -0.949 54.292 55.300 -0.099 0.000 0.860 125 M CB 2.164 34.700 32.600 -0.106 0.000 1.741 125 M HN -0.341 nan 8.290 nan 0.000 0.462 126 N N 1.591 120.279 118.700 -0.019 0.000 2.454 126 N HA 0.084 4.856 4.740 0.053 0.000 0.254 126 N C 0.585 176.076 175.510 -0.031 0.000 1.228 126 N CA 0.007 53.043 53.050 -0.023 0.000 0.900 126 N CB 0.802 39.286 38.487 -0.005 0.000 1.089 126 N HN 0.515 nan 8.380 nan 0.000 0.449 127 R N 2.023 122.466 120.500 -0.095 0.000 2.096 127 R HA -0.199 4.173 4.340 0.053 0.000 0.240 127 R C 1.741 178.011 176.300 -0.049 0.000 1.139 127 R CA 1.508 57.493 56.100 -0.193 0.000 0.952 127 R CB -0.506 29.558 30.300 -0.393 0.000 0.854 127 R HN 0.791 nan 8.270 nan 0.000 0.436 128 E N 0.642 120.826 120.200 -0.028 0.000 2.153 128 E HA -0.179 4.203 4.350 0.053 0.000 0.194 128 E C 0.795 177.459 176.600 0.106 0.000 0.988 128 E CA 1.347 57.767 56.400 0.034 0.000 0.811 128 E CB -0.128 29.572 29.700 -0.002 0.000 0.746 128 E HN 0.192 nan 8.360 nan 0.000 0.466 129 D N 0.960 121.414 120.400 0.090 0.000 2.149 129 D HA -0.073 4.599 4.640 0.053 0.000 0.201 129 D C 2.188 178.577 176.300 0.149 0.000 0.972 129 D CA 0.872 54.951 54.000 0.130 0.000 0.835 129 D CB 0.005 40.854 40.800 0.081 0.000 0.966 129 D HN 0.115 nan 8.370 nan 0.000 0.476 130 V N 1.564 121.562 119.914 0.140 0.000 2.261 130 V HA -0.224 3.928 4.120 0.053 0.000 0.246 130 V C 1.905 178.126 176.094 0.211 0.000 1.047 130 V CA 1.721 64.118 62.300 0.162 0.000 1.015 130 V CB -0.439 31.540 31.823 0.260 0.000 0.642 130 V HN 0.053 nan 8.190 nan 0.000 0.446 131 D N -1.060 119.519 120.400 0.298 0.000 2.116 131 D HA -0.237 4.435 4.640 0.053 0.000 0.193 131 D C 1.931 178.402 176.300 0.285 0.000 0.998 131 D CA 1.894 56.076 54.000 0.304 0.000 0.836 131 D CB -0.336 40.632 40.800 0.280 0.000 0.951 131 D HN 0.617 nan 8.370 nan 0.000 0.449 132 Y N 0.956 121.328 120.300 0.119 0.000 2.220 132 Y HA -0.124 4.459 4.550 0.055 0.000 0.291 132 Y C 2.344 178.299 175.900 0.093 0.000 1.129 132 Y CA 1.438 59.594 58.100 0.094 0.000 1.161 132 Y CB -0.044 38.448 38.460 0.054 0.000 0.997 132 Y HN -0.046 nan 8.280 nan 0.000 0.522 133 A N 0.758 123.601 122.820 0.038 0.000 1.873 133 A HA -0.232 4.120 4.320 0.053 0.000 0.218 133 A C 2.050 179.636 177.584 0.005 0.000 1.193 133 A CA 2.084 54.126 52.037 0.009 0.000 0.629 133 A CB -0.982 18.050 19.000 0.054 0.000 0.826 133 A HN 0.511 nan 8.150 nan 0.000 0.447 134 I N -0.515 120.042 120.570 -0.022 0.000 2.226 134 I HA -0.195 4.007 4.170 0.053 0.000 0.245 134 I C 2.539 178.654 176.117 -0.003 0.000 1.100 134 I CA 1.797 63.045 61.300 -0.086 0.000 1.374 134 I CB -1.324 36.656 38.000 -0.033 0.000 1.057 134 I HN 0.457 nan 8.210 nan 0.000 0.413 135 R N 1.067 121.632 120.500 0.107 0.000 2.083 135 R HA -0.185 4.187 4.340 0.053 0.000 0.237 135 R C 2.324 178.667 176.300 0.072 0.000 1.137 135 R CA 1.410 57.615 56.100 0.175 0.000 0.951 135 R CB 0.010 30.438 30.300 0.213 0.000 0.851 135 R HN 0.082 nan 8.270 nan 0.000 0.434 136 K N 0.216 120.555 120.400 -0.101 0.000 2.097 136 K HA -0.080 4.272 4.320 0.053 0.000 0.206 136 K C 1.900 178.603 176.600 0.172 0.000 1.049 136 K CA 1.448 57.686 56.287 -0.082 0.000 0.933 136 K CB -0.381 31.878 32.500 -0.402 0.000 0.717 136 K HN 0.316 nan 8.250 nan 0.000 0.442 137 A N 0.058 122.933 122.820 0.092 0.000 1.898 137 A HA -0.089 4.263 4.320 0.053 0.000 0.216 137 A C 2.161 179.582 177.584 -0.271 0.000 1.181 137 A CA 1.045 52.947 52.037 -0.225 0.000 0.620 137 A CB -0.722 18.003 19.000 -0.459 0.000 0.819 137 A HN 0.217 nan 8.150 nan 0.000 0.442 138 F N 0.333 120.147 119.950 -0.226 0.000 2.126 138 F HA -0.252 4.309 4.527 0.057 0.000 0.299 138 F C 2.810 178.595 175.800 -0.025 0.000 1.096 138 F CA 1.904 59.694 58.000 -0.350 0.000 1.255 138 F CB -0.326 38.311 39.000 -0.604 0.000 0.997 138 F HN 0.291 nan 8.300 nan 0.000 0.479 139 Q N -0.204 119.725 119.800 0.216 0.000 2.135 139 Q HA -0.187 4.185 4.340 0.053 0.000 0.204 139 Q C 2.372 178.443 176.000 0.120 0.000 0.981 139 Q CA 1.665 57.589 55.803 0.202 0.000 0.856 139 Q CB -0.575 28.248 28.738 0.142 0.000 0.902 139 Q HN 0.288 nan 8.270 nan 0.000 0.425 140 V N -0.178 119.736 119.914 -0.001 0.000 2.317 140 V HA -0.285 3.867 4.120 0.053 0.000 0.251 140 V C 1.608 177.553 176.094 -0.249 0.000 1.065 140 V CA 2.151 64.338 62.300 -0.188 0.000 1.049 140 V CB -0.582 31.010 31.823 -0.384 0.000 0.651 140 V HN 0.487 nan 8.190 nan 0.000 0.450 141 W N 0.087 121.455 121.300 0.114 0.000 2.494 141 W HA -0.071 4.622 4.660 0.054 0.000 0.286 141 W C 2.841 179.497 176.519 0.228 0.000 1.218 141 W CA 0.896 58.332 57.345 0.152 0.000 1.313 141 W CB -0.529 29.007 29.460 0.126 0.000 1.105 141 W HN 0.297 nan 8.180 nan 0.000 0.561 142 S N 0.233 116.263 115.700 0.550 0.000 2.447 142 S HA -0.171 4.331 4.470 0.053 0.000 0.233 142 S C 1.504 176.210 174.600 0.176 0.000 1.006 142 S CA 1.196 59.603 58.200 0.345 0.000 0.957 142 S CB -0.616 62.795 63.200 0.352 0.000 0.773 142 S HN 0.202 nan 8.310 nan 0.000 0.507 143 N N 1.773 120.566 118.700 0.155 0.000 2.289 143 N HA -0.038 4.734 4.740 0.053 0.000 0.184 143 N C 1.442 177.000 175.510 0.079 0.000 1.016 143 N CA 1.572 54.673 53.050 0.085 0.000 0.872 143 N CB -0.159 38.355 38.487 0.045 0.000 0.973 143 N HN 0.682 nan 8.380 nan 0.000 0.433 144 V N -3.558 116.430 119.914 0.124 0.000 3.253 144 V HA 0.387 4.539 4.120 0.053 0.000 0.320 144 V C 0.346 176.535 176.094 0.159 0.000 1.442 144 V CA -0.044 62.332 62.300 0.127 0.000 1.097 144 V CB -0.059 31.846 31.823 0.137 0.000 1.008 144 V HN 0.164 nan 8.190 nan 0.000 0.463 145 T N -3.459 111.179 114.554 0.141 0.000 2.812 145 T HA 0.648 5.030 4.350 0.053 0.000 0.294 145 T C -2.795 171.917 174.700 0.020 0.000 1.159 145 T CA -1.128 61.040 62.100 0.114 0.000 1.008 145 T CB 1.550 70.476 68.868 0.096 0.000 1.289 145 T HN -0.001 nan 8.240 nan 0.000 0.514 146 P HA 0.332 nan 4.420 nan 0.000 0.253 146 P C -0.049 177.110 177.300 -0.235 0.000 1.260 146 P CA -0.171 62.834 63.100 -0.160 0.000 0.800 146 P CB -0.178 31.365 31.700 -0.262 0.000 1.162 147 L N 0.158 121.247 121.223 -0.223 0.000 2.439 147 L HA 0.203 4.575 4.340 0.053 0.000 0.269 147 L C 0.880 177.409 176.870 -0.568 0.000 1.179 147 L CA 0.091 54.661 54.840 -0.451 0.000 0.828 147 L CB 0.309 41.987 42.059 -0.636 0.000 1.106 147 L HN -0.198 nan 8.230 nan 0.000 0.467 148 K N 2.874 122.854 120.400 -0.701 0.000 2.397 148 K HA 0.539 4.891 4.320 0.053 0.000 0.253 148 K C -1.222 175.022 176.600 -0.594 0.000 0.932 148 K CA -0.455 55.528 56.287 -0.506 0.000 0.795 148 K CB 2.085 34.369 32.500 -0.360 0.000 1.159 148 K HN 0.180 nan 8.250 nan 0.000 0.424 149 F N 0.285 120.222 119.950 -0.022 0.000 2.495 149 F HA 0.399 4.959 4.527 0.055 0.000 0.327 149 F C 0.392 176.184 175.800 -0.014 0.000 1.103 149 F CA -0.584 57.365 58.000 -0.084 0.000 0.949 149 F CB 2.084 40.929 39.000 -0.258 0.000 1.142 149 F HN 0.184 nan 8.300 nan 0.000 0.457 150 S N 1.960 117.718 115.700 0.096 0.000 2.532 150 S HA 0.361 4.863 4.470 0.053 0.000 0.299 150 S C -0.760 173.590 174.600 -0.416 0.000 1.105 150 S CA -1.058 57.105 58.200 -0.061 0.000 1.018 150 S CB 1.724 64.897 63.200 -0.044 0.000 1.021 150 S HN 0.562 nan 8.310 nan 0.000 0.483 151 K N 3.970 123.999 120.400 -0.618 0.000 2.349 151 K HA 0.411 4.763 4.320 0.053 0.000 0.288 151 K C -0.239 176.115 176.600 -0.409 0.000 1.058 151 K CA -0.384 55.343 56.287 -0.933 0.000 0.953 151 K CB 0.073 32.179 32.500 -0.658 0.000 0.997 151 K HN 0.717 nan 8.250 nan 0.000 0.477 152 I N 1.157 121.520 120.570 -0.343 0.000 2.648 152 I HA 0.334 4.536 4.170 0.053 0.000 0.304 152 I C -0.336 175.717 176.117 -0.107 0.000 1.009 152 I CA -0.786 60.414 61.300 -0.168 0.000 1.114 152 I CB 2.105 40.032 38.000 -0.122 0.000 1.293 152 I HN 0.669 nan 8.210 nan 0.000 0.449 153 N N 1.393 120.061 118.700 -0.054 0.000 2.282 153 N HA 0.168 4.940 4.740 0.053 0.000 0.185 153 N C -0.712 174.800 175.510 0.004 0.000 1.099 153 N CA 0.117 53.161 53.050 -0.011 0.000 0.878 153 N CB 0.700 39.188 38.487 0.003 0.000 0.993 153 N HN 0.701 nan 8.380 nan 0.000 0.481 154 T N -0.466 114.083 114.554 -0.008 0.000 2.894 154 T HA 0.631 5.013 4.350 0.053 0.000 0.309 154 T C -0.048 174.650 174.700 -0.003 0.000 1.208 154 T CA -0.226 61.876 62.100 0.002 0.000 1.016 154 T CB 2.082 70.951 68.868 0.002 0.000 1.192 154 T HN 0.289 nan 8.240 nan 0.000 0.491 155 G N 1.425 110.229 108.800 0.006 0.000 2.698 155 G HA2 -0.076 3.916 3.960 0.053 0.000 0.225 155 G HA3 -0.076 3.916 3.960 0.053 0.000 0.225 155 G C -0.446 174.461 174.900 0.012 0.000 1.345 155 G CA -0.352 44.751 45.100 0.006 0.000 0.871 155 G HN 0.918 nan 8.290 nan 0.000 0.540 156 M N 1.361 120.970 119.600 0.014 0.000 2.108 156 M HA 0.589 5.101 4.480 0.053 0.000 0.347 156 M C 0.751 177.062 176.300 0.020 0.000 1.326 156 M CA 0.082 55.398 55.300 0.026 0.000 1.126 156 M CB 0.080 32.698 32.600 0.029 0.000 1.606 156 M HN 1.445 nan 8.290 nan 0.000 0.462 157 A N 4.022 126.859 122.820 0.029 0.000 2.271 157 A HA 0.296 4.648 4.320 0.053 0.000 0.288 157 A C 0.507 178.117 177.584 0.042 0.000 1.094 157 A CA -0.646 51.402 52.037 0.019 0.000 0.828 157 A CB 0.465 19.484 19.000 0.032 0.000 1.091 157 A HN 0.894 nan 8.150 nan 0.000 0.493 158 D N -0.082 120.310 120.400 -0.013 0.000 2.097 158 D HA -0.031 4.641 4.640 0.053 0.000 0.197 158 D C 0.183 176.549 176.300 0.109 0.000 0.984 158 D CA 1.686 55.659 54.000 -0.046 0.000 0.826 158 D CB -0.004 40.510 40.800 -0.477 0.000 0.973 158 D HN 0.476 nan 8.370 nan 0.000 0.460 159 I N 1.571 122.211 120.570 0.117 0.000 2.390 159 I HA 0.138 4.340 4.170 0.053 0.000 0.283 159 I C -0.725 175.540 176.117 0.246 0.000 1.016 159 I CA -0.759 60.685 61.300 0.241 0.000 1.151 159 I CB 1.965 40.154 38.000 0.315 0.000 1.293 159 I HN -0.170 nan 8.210 nan 0.000 0.458 160 L N 8.380 129.738 121.223 0.225 0.000 2.265 160 L HA 0.419 4.791 4.340 0.053 0.000 0.288 160 L C -0.382 176.626 176.870 0.231 0.000 1.058 160 L CA -0.129 54.836 54.840 0.208 0.000 0.809 160 L CB 1.300 43.467 42.059 0.180 0.000 1.179 160 L HN 0.260 nan 8.230 nan 0.000 0.429 161 V N 6.413 126.445 119.914 0.197 0.000 2.383 161 V HA 0.452 4.604 4.120 0.053 0.000 0.275 161 V C -0.210 175.915 176.094 0.051 0.000 1.036 161 V CA -0.428 61.957 62.300 0.142 0.000 0.889 161 V CB 1.406 33.285 31.823 0.092 0.000 0.985 161 V HN 0.537 nan 8.190 nan 0.000 0.459 162 V N 5.732 125.674 119.914 0.047 0.000 2.656 162 V HA 0.548 4.700 4.120 0.053 0.000 0.307 162 V C -0.778 175.195 176.094 -0.201 0.000 1.051 162 V CA -0.683 61.601 62.300 -0.028 0.000 0.893 162 V CB 1.991 33.782 31.823 -0.054 0.000 0.999 162 V HN 0.643 nan 8.190 nan 0.000 0.426 163 F N 2.806 122.753 119.950 -0.005 0.000 2.427 163 F HA 0.854 5.417 4.527 0.060 0.000 0.346 163 F C 0.474 176.271 175.800 -0.005 0.000 1.120 163 F CA -0.226 57.768 58.000 -0.010 0.000 1.033 163 F CB 1.893 40.856 39.000 -0.061 0.000 1.126 163 F HN 0.656 nan 8.300 nan 0.000 0.462 164 A N 3.791 126.702 122.820 0.151 0.000 2.609 164 A HA 0.911 5.263 4.320 0.053 0.000 0.291 164 A C -1.210 176.487 177.584 0.189 0.000 1.096 164 A CA -1.106 50.991 52.037 0.100 0.000 0.684 164 A CB 1.945 20.881 19.000 -0.107 0.000 1.282 164 A HN 0.829 nan 8.150 nan 0.000 0.412 165 R N 0.441 121.086 120.500 0.241 0.000 2.854 165 R HA 0.809 5.181 4.340 0.053 0.000 0.271 165 R C 0.647 177.180 176.300 0.389 0.000 0.994 165 R CA -0.160 56.123 56.100 0.304 0.000 0.945 165 R CB 1.029 31.441 30.300 0.187 0.000 1.194 165 R HN 2.391 nan 8.270 nan 0.000 0.476 166 G N 1.154 110.206 108.800 0.420 0.000 2.627 166 G HA2 -0.310 3.682 3.960 0.053 0.000 0.312 166 G HA3 -0.310 3.682 3.960 0.053 0.000 0.312 166 G C -0.021 175.095 174.900 0.360 0.000 1.299 166 G CA 0.198 45.500 45.100 0.336 0.000 0.989 166 G HN 1.100 nan 8.290 nan 0.000 0.547 167 A N 1.265 124.202 122.820 0.195 0.000 2.454 167 A HA 0.559 4.911 4.320 0.053 0.000 0.260 167 A C 0.802 178.466 177.584 0.133 0.000 1.106 167 A CA 1.059 53.144 52.037 0.080 0.000 0.780 167 A CB -0.225 18.796 19.000 0.035 0.000 1.044 167 A HN 1.794 nan 8.150 nan 0.000 0.498 168 H N 1.797 120.897 119.070 0.050 0.000 2.904 168 H HA 0.377 4.959 4.556 0.043 0.000 0.242 168 H C 0.678 176.024 175.328 0.030 0.000 1.193 168 H CA 0.239 56.314 56.048 0.045 0.000 0.946 168 H CB -0.346 29.447 29.762 0.052 0.000 2.135 168 H HN 1.515 nan 8.280 nan 0.000 0.652 169 G N 1.610 110.344 108.800 -0.110 0.000 2.159 169 G HA2 -0.271 3.721 3.960 0.053 0.000 0.227 169 G HA3 -0.271 3.721 3.960 0.053 0.000 0.227 169 G C -0.300 174.566 174.900 -0.056 0.000 0.986 169 G CA 0.343 45.415 45.100 -0.046 0.000 0.651 169 G HN 0.743 nan 8.290 nan 0.000 0.523 170 D N -0.993 119.332 120.400 -0.126 0.000 2.723 170 D HA 0.562 5.234 4.640 0.053 0.000 0.247 170 D C 0.179 176.442 176.300 -0.061 0.000 1.134 170 D CA -0.367 53.619 54.000 -0.025 0.000 1.099 170 D CB 0.155 41.059 40.800 0.172 0.000 1.287 170 D HN -0.120 nan 8.370 nan 0.000 0.634 171 D N -1.768 118.658 120.400 0.043 0.000 2.388 171 D HA 0.078 4.750 4.640 0.053 0.000 0.221 171 D C -0.242 175.836 176.300 -0.370 0.000 1.133 171 D CA 0.216 54.130 54.000 -0.142 0.000 0.831 171 D CB -0.176 40.529 40.800 -0.158 0.000 0.962 171 D HN 0.358 nan 8.370 nan 0.000 0.502 172 H N 0.329 119.251 119.070 -0.247 0.000 2.471 172 H HA 0.467 4.994 4.556 -0.047 0.000 0.234 172 H C 0.141 175.320 175.328 -0.248 0.000 1.388 172 H CA -0.594 55.265 56.048 -0.315 0.000 1.198 172 H CB 0.293 29.599 29.762 -0.761 0.000 1.714 172 H HN 0.000 nan 8.280 nan 0.000 0.536 173 A N 0.968 123.705 122.820 -0.139 0.000 2.587 173 A HA 0.085 4.437 4.320 0.053 0.000 0.235 173 A C -0.032 177.618 177.584 0.109 0.000 1.044 173 A CA 0.255 52.261 52.037 -0.051 0.000 0.754 173 A CB -0.249 18.747 19.000 -0.007 0.000 0.968 173 A HN 0.524 nan 8.150 nan 0.000 0.509 174 F N 0.428 120.587 119.950 0.350 0.000 2.375 174 F HA 0.298 4.849 4.527 0.041 0.000 0.313 174 F C 1.193 177.086 175.800 0.154 0.000 1.176 174 F CA -0.003 58.148 58.000 0.252 0.000 1.142 174 F CB 1.100 40.230 39.000 0.218 0.000 1.275 174 F HN 0.719 nan 8.300 nan 0.000 0.544 175 D N -0.373 120.239 120.400 0.353 0.000 2.571 175 D HA 0.350 5.022 4.640 0.053 0.000 0.239 175 D C 0.458 176.833 176.300 0.124 0.000 1.267 175 D CA 0.114 54.229 54.000 0.192 0.000 0.823 175 D CB 0.173 41.067 40.800 0.157 0.000 1.056 175 D HN 0.779 nan 8.370 nan 0.000 0.494 176 G N 1.033 109.907 108.800 0.122 0.000 2.725 176 G HA2 -0.259 3.733 3.960 0.053 0.000 0.220 176 G HA3 -0.259 3.733 3.960 0.053 0.000 0.220 176 G C -0.459 174.448 174.900 0.012 0.000 1.357 176 G CA -0.480 44.658 45.100 0.062 0.000 0.866 176 G HN 0.520 nan 8.290 nan 0.000 0.548 177 K N 0.710 121.101 120.400 -0.015 0.000 2.448 177 K HA 0.487 4.839 4.320 0.053 0.000 0.278 177 K C 1.136 177.703 176.600 -0.055 0.000 1.009 177 K CA 1.284 57.536 56.287 -0.059 0.000 0.995 177 K CB -0.123 32.341 32.500 -0.059 0.000 0.917 177 K HN 2.593 nan 8.250 nan 0.000 0.481 178 G N 2.223 110.967 108.800 -0.094 0.000 2.698 178 G HA2 0.101 4.093 3.960 0.053 0.000 0.225 178 G HA3 0.101 4.093 3.960 0.053 0.000 0.225 178 G C 0.488 175.364 174.900 -0.040 0.000 1.345 178 G CA -0.419 44.637 45.100 -0.073 0.000 0.871 178 G HN 1.439 nan 8.290 nan 0.000 0.540 179 G N -0.666 108.126 108.800 -0.014 0.000 2.591 179 G HA2 -0.074 3.918 3.960 0.053 0.000 0.298 179 G HA3 -0.074 3.918 3.960 0.053 0.000 0.298 179 G C 0.550 175.466 174.900 0.025 0.000 1.195 179 G CA 0.700 45.812 45.100 0.019 0.000 0.989 179 G HN 1.845 nan 8.290 nan 0.000 0.551 180 I N 2.671 123.290 120.570 0.083 0.000 2.587 180 I HA 0.168 4.370 4.170 0.053 0.000 0.284 180 I C 1.814 177.961 176.117 0.049 0.000 1.134 180 I CA 0.374 61.755 61.300 0.134 0.000 1.410 180 I CB 0.477 38.664 38.000 0.312 0.000 1.392 180 I HN 0.458 nan 8.210 nan 0.000 0.545 181 L N 5.377 126.603 121.223 0.006 0.000 2.253 181 L HA 0.315 4.688 4.340 0.053 0.000 0.205 181 L C 0.854 177.720 176.870 -0.006 0.000 1.078 181 L CA 0.410 55.225 54.840 -0.041 0.000 0.805 181 L CB -0.118 41.916 42.059 -0.042 0.000 0.963 181 L HN 0.769 nan 8.230 nan 0.000 0.459 182 A N -0.945 121.871 122.820 -0.007 0.000 2.586 182 A HA 0.615 4.967 4.320 0.053 0.000 0.291 182 A C -1.448 176.105 177.584 -0.052 0.000 1.062 182 A CA -0.620 51.309 52.037 -0.180 0.000 0.666 182 A CB 1.010 19.739 19.000 -0.451 0.000 1.281 182 A HN 0.312 nan 8.150 nan 0.000 0.421 183 H N -0.994 118.047 119.070 -0.048 0.000 3.008 183 H HA 0.895 5.480 4.556 0.047 0.000 0.354 183 H C -0.696 174.339 175.328 -0.488 0.000 1.252 183 H CA -0.647 55.255 56.048 -0.244 0.000 1.117 183 H CB 1.654 31.231 29.762 -0.309 0.000 1.857 183 H HN 1.687 nan 8.280 nan 0.000 0.547 184 A N 1.120 123.682 122.820 -0.429 0.000 2.587 184 A HA 0.606 4.958 4.320 0.053 0.000 0.293 184 A C -2.033 175.098 177.584 -0.754 0.000 1.087 184 A CA -0.788 50.955 52.037 -0.490 0.000 0.692 184 A CB 1.606 20.498 19.000 -0.180 0.000 1.291 184 A HN 0.416 nan 8.150 nan 0.000 0.407 185 F N 0.815 120.640 119.950 -0.209 0.000 2.450 185 F HA 0.584 5.175 4.527 0.107 0.000 0.332 185 F C 1.274 176.999 175.800 -0.124 0.000 1.093 185 F CA -0.001 57.878 58.000 -0.202 0.000 1.003 185 F CB 1.854 40.740 39.000 -0.190 0.000 1.151 185 F HN 0.792 nan 8.300 nan 0.000 0.474 186 G N 1.927 110.725 108.800 -0.003 0.000 2.667 186 G HA2 0.343 4.335 3.960 0.053 0.000 0.250 186 G HA3 0.343 4.335 3.960 0.053 0.000 0.250 186 G C -2.741 172.070 174.900 -0.148 0.000 1.212 186 G CA -1.284 43.772 45.100 -0.074 0.000 0.874 186 G HN 0.332 nan 8.290 nan 0.000 0.561 187 P HA 0.325 nan 4.420 nan 0.000 0.264 187 P C 0.521 177.423 177.300 -0.663 0.000 1.179 187 P CA 1.112 63.622 63.100 -0.983 0.000 0.763 187 P CB 0.907 31.779 31.700 -1.379 0.000 0.806 188 G N 0.702 109.107 108.800 -0.658 0.000 2.321 188 G HA2 0.363 4.355 3.960 0.053 0.000 0.298 188 G HA3 0.363 4.355 3.960 0.053 0.000 0.298 188 G C -0.733 174.134 174.900 -0.054 0.000 1.385 188 G CA -0.326 44.610 45.100 -0.272 0.000 0.856 188 G HN 0.544 nan 8.290 nan 0.000 0.584 189 S N -0.490 115.207 115.700 -0.005 0.000 2.608 189 S HA 0.682 5.184 4.470 0.053 0.000 0.261 189 S C 1.569 176.189 174.600 0.033 0.000 1.314 189 S CA 1.072 59.305 58.200 0.055 0.000 0.992 189 S CB 0.998 64.214 63.200 0.027 0.000 0.935 189 S HN 2.847 nan 8.310 nan 0.000 0.564 190 G N 1.491 110.318 108.800 0.046 0.000 2.565 190 G HA2 -0.344 3.648 3.960 0.053 0.000 0.295 190 G HA3 -0.344 3.648 3.960 0.053 0.000 0.295 190 G C 0.689 175.590 174.900 0.001 0.000 1.165 190 G CA 0.401 45.507 45.100 0.009 0.000 0.977 190 G HN 1.335 nan 8.290 nan 0.000 0.546 191 I N 3.227 123.738 120.570 -0.099 0.000 2.756 191 I HA 0.227 4.429 4.170 0.053 0.000 0.262 191 I C 1.939 177.969 176.117 -0.144 0.000 1.225 191 I CA 1.164 62.337 61.300 -0.213 0.000 1.472 191 I CB -0.797 36.875 38.000 -0.546 0.000 1.094 191 I HN 0.772 nan 8.210 nan 0.000 0.454 192 G N 0.274 109.041 108.800 -0.056 0.000 2.321 192 G HA2 0.266 4.258 3.960 0.053 0.000 0.237 192 G HA3 0.266 4.258 3.960 0.053 0.000 0.237 192 G C 1.034 176.072 174.900 0.229 0.000 1.282 192 G CA 0.226 45.352 45.100 0.044 0.000 0.886 192 G HN 0.702 nan 8.290 nan 0.000 0.528 193 G N 2.106 111.076 108.800 0.283 0.000 2.253 193 G HA2 -0.267 3.725 3.960 0.053 0.000 0.251 193 G HA3 -0.267 3.725 3.960 0.053 0.000 0.251 193 G C 0.274 175.370 174.900 0.327 0.000 0.998 193 G CA 0.460 45.837 45.100 0.462 0.000 0.621 193 G HN 0.814 nan 8.290 nan 0.000 0.524 194 D N 1.167 121.739 120.400 0.286 0.000 2.341 194 D HA 0.613 5.285 4.640 0.053 0.000 0.245 194 D C 0.476 176.841 176.300 0.109 0.000 1.106 194 D CA 1.016 55.156 54.000 0.233 0.000 0.905 194 D CB 1.420 42.364 40.800 0.240 0.000 1.202 194 D HN 0.852 nan 8.370 nan 0.000 0.426 195 A N 2.431 125.292 122.820 0.069 0.000 2.330 195 A HA 0.485 4.837 4.320 0.053 0.000 0.313 195 A C -0.993 176.541 177.584 -0.083 0.000 1.124 195 A CA -0.638 51.320 52.037 -0.131 0.000 0.774 195 A CB 0.616 19.551 19.000 -0.108 0.000 1.198 195 A HN 0.670 nan 8.150 nan 0.000 0.465 196 H N 0.907 119.748 119.070 -0.382 0.000 2.489 196 H HA 0.548 5.138 4.556 0.057 0.000 0.343 196 H C -1.538 173.391 175.328 -0.664 0.000 1.086 196 H CA -0.463 55.392 56.048 -0.321 0.000 1.198 196 H CB 1.796 31.499 29.762 -0.098 0.000 1.490 196 H HN 0.594 nan 8.280 nan 0.000 0.504 197 F N 1.081 120.831 119.950 -0.333 0.000 2.467 197 F HA 0.088 4.662 4.527 0.078 0.000 0.336 197 F C 0.351 175.914 175.800 -0.395 0.000 1.123 197 F CA -1.016 56.677 58.000 -0.512 0.000 0.964 197 F CB 1.303 39.592 39.000 -1.185 0.000 1.136 197 F HN 0.515 nan 8.300 nan 0.000 0.447 198 D N 2.719 122.795 120.400 -0.540 0.000 2.363 198 D HA -0.045 4.627 4.640 0.053 0.000 0.263 198 D C 1.115 177.499 176.300 0.140 0.000 1.258 198 D CA 0.437 53.955 54.000 -0.803 0.000 0.907 198 D CB 0.851 41.044 40.800 -1.012 0.000 1.107 198 D HN 0.580 nan 8.370 nan 0.000 0.495 199 E N 2.496 122.807 120.200 0.185 0.000 2.333 199 E HA -0.149 4.233 4.350 0.053 0.000 0.198 199 E C 0.708 177.403 176.600 0.157 0.000 1.007 199 E CA 0.896 57.482 56.400 0.310 0.000 0.845 199 E CB 0.141 29.980 29.700 0.231 0.000 0.766 199 E HN 0.428 nan 8.360 nan 0.000 0.507 200 D N 0.563 120.994 120.400 0.052 0.000 2.371 200 D HA -0.065 4.607 4.640 0.053 0.000 0.221 200 D C 0.053 176.297 176.300 -0.093 0.000 0.986 200 D CA 0.498 54.498 54.000 0.000 0.000 0.899 200 D CB 0.058 40.864 40.800 0.010 0.000 0.902 200 D HN 0.231 nan 8.370 nan 0.000 0.530 201 E N -0.127 119.942 120.200 -0.218 0.000 2.342 201 E HA 0.173 4.555 4.350 0.053 0.000 0.257 201 E C -0.397 175.911 176.600 -0.486 0.000 1.150 201 E CA -0.627 55.466 56.400 -0.511 0.000 0.926 201 E CB 0.709 29.763 29.700 -1.076 0.000 1.074 201 E HN -0.050 nan 8.360 nan 0.000 0.449 202 F N 1.381 120.954 119.950 -0.628 0.000 2.308 202 F HA 0.287 4.845 4.527 0.052 0.000 0.370 202 F C -0.984 174.531 175.800 -0.474 0.000 1.100 202 F CA -1.100 56.646 58.000 -0.424 0.000 1.108 202 F CB 0.361 39.223 39.000 -0.230 0.000 1.293 202 F HN 0.307 nan 8.300 nan 0.000 0.478 203 W N 4.974 125.948 121.300 -0.543 0.000 2.238 203 W HA 0.475 5.160 4.660 0.040 0.000 0.321 203 W C 0.331 176.477 176.519 -0.621 0.000 1.293 203 W CA -0.174 56.911 57.345 -0.432 0.000 1.204 203 W CB 1.256 30.550 29.460 -0.276 0.000 1.167 203 W HN 0.605 nan 8.180 nan 0.000 0.553 204 T N -2.304 112.132 114.554 -0.196 0.000 2.841 204 T HA 0.332 4.714 4.350 0.053 0.000 0.296 204 T C 0.607 175.217 174.700 -0.150 0.000 1.166 204 T CA -0.366 61.536 62.100 -0.329 0.000 1.007 204 T CB 1.384 69.805 68.868 -0.745 0.000 1.253 204 T HN 0.422 nan 8.240 nan 0.000 0.511 205 T N -1.450 113.035 114.554 -0.115 0.000 3.129 205 T HA 0.200 4.582 4.350 0.053 0.000 0.251 205 T C 0.823 175.594 174.700 0.119 0.000 1.117 205 T CA 0.498 62.634 62.100 0.059 0.000 1.034 205 T CB -0.849 68.101 68.868 0.137 0.000 0.968 205 T HN 0.951 nan 8.240 nan 0.000 0.526 206 H N -0.695 118.433 119.070 0.096 0.000 3.766 206 H HA 0.507 5.096 4.556 0.055 0.000 0.346 206 H C 1.062 176.297 175.328 -0.156 0.000 1.689 206 H CA -0.053 56.020 56.048 0.041 0.000 1.205 206 H CB 0.678 30.444 29.762 0.006 0.000 1.575 206 H HN 0.107 nan 8.280 nan 0.000 0.704 207 S N -0.449 115.115 115.700 -0.227 0.000 2.522 207 S HA 0.133 4.635 4.470 0.053 0.000 0.227 207 S C 1.170 175.615 174.600 -0.258 0.000 0.986 207 S CA 0.149 57.838 58.200 -0.851 0.000 0.929 207 S CB -0.683 62.044 63.200 -0.789 0.000 0.769 207 S HN 0.796 nan 8.310 nan 0.000 0.529 208 G N 0.358 109.224 108.800 0.110 0.000 2.572 208 G HA2 0.486 4.478 3.960 0.053 0.000 0.261 208 G HA3 0.486 4.478 3.960 0.053 0.000 0.261 208 G C 0.886 175.774 174.900 -0.020 0.000 1.197 208 G CA -0.203 44.973 45.100 0.125 0.000 0.870 208 G HN 0.935 nan 8.290 nan 0.000 0.548 209 G N -0.209 108.624 108.800 0.056 0.000 2.661 209 G HA2 -0.195 3.797 3.960 0.053 0.000 0.327 209 G HA3 -0.195 3.797 3.960 0.053 0.000 0.327 209 G C 0.307 175.121 174.900 -0.143 0.000 1.320 209 G CA 0.851 45.954 45.100 0.005 0.000 0.997 209 G HN 1.367 nan 8.290 nan 0.000 0.543 210 T N 1.640 116.011 114.554 -0.304 0.000 2.792 210 T HA 0.454 4.836 4.350 0.053 0.000 0.280 210 T C 0.189 174.855 174.700 -0.057 0.000 0.990 210 T CA -0.447 61.406 62.100 -0.412 0.000 0.960 210 T CB 1.323 69.657 68.868 -0.889 0.000 0.939 210 T HN 0.686 nan 8.240 nan 0.000 0.439 211 N N 3.346 122.186 118.700 0.234 0.000 2.431 211 N HA 0.019 4.792 4.740 0.053 0.000 0.265 211 N C 0.951 176.693 175.510 0.387 0.000 1.184 211 N CA -0.330 52.922 53.050 0.337 0.000 0.943 211 N CB 0.813 39.614 38.487 0.525 0.000 1.080 211 N HN 0.442 nan 8.380 nan 0.000 0.477 212 L N 6.739 128.155 121.223 0.322 0.000 1.994 212 L HA -0.092 4.280 4.340 0.053 0.000 0.208 212 L C 1.958 178.854 176.870 0.044 0.000 1.071 212 L CA 1.710 56.647 54.840 0.161 0.000 0.745 212 L CB -1.057 40.990 42.059 -0.020 0.000 0.892 212 L HN 0.687 nan 8.230 nan 0.000 0.431 213 F N -0.330 119.589 119.950 -0.052 0.000 2.065 213 F HA -0.302 4.261 4.527 0.060 0.000 0.298 213 F C 2.097 177.804 175.800 -0.155 0.000 1.112 213 F CA 2.164 60.080 58.000 -0.139 0.000 1.212 213 F CB -0.357 38.554 39.000 -0.148 0.000 0.975 213 F HN 0.075 nan 8.300 nan 0.000 0.476 214 L N -0.289 120.796 121.223 -0.230 0.000 2.046 214 L HA -0.222 4.150 4.340 0.053 0.000 0.208 214 L C 2.407 179.159 176.870 -0.198 0.000 1.077 214 L CA 1.819 56.401 54.840 -0.429 0.000 0.747 214 L CB -1.085 40.911 42.059 -0.104 0.000 0.896 214 L HN 0.217 nan 8.230 nan 0.000 0.432 215 T N -0.115 114.499 114.554 0.100 0.000 2.720 215 T HA -0.200 4.182 4.350 0.053 0.000 0.268 215 T C 1.971 176.758 174.700 0.144 0.000 1.037 215 T CA 1.384 63.613 62.100 0.214 0.000 1.144 215 T CB -0.276 68.860 68.868 0.447 0.000 0.864 215 T HN 0.454 nan 8.240 nan 0.000 0.444 216 A N 0.922 123.754 122.820 0.021 0.000 1.930 216 A HA -0.006 4.346 4.320 0.053 0.000 0.217 216 A C 2.587 180.053 177.584 -0.196 0.000 1.175 216 A CA 1.088 53.103 52.037 -0.038 0.000 0.627 216 A CB -0.966 17.878 19.000 -0.259 0.000 0.815 216 A HN 0.348 nan 8.150 nan 0.000 0.443 217 V N -0.398 119.287 119.914 -0.381 0.000 2.255 217 V HA -0.343 3.809 4.120 0.053 0.000 0.247 217 V C 2.455 178.628 176.094 0.133 0.000 1.051 217 V CA 2.604 64.736 62.300 -0.279 0.000 1.018 217 V CB -1.024 30.369 31.823 -0.715 0.000 0.641 217 V HN 0.881 nan 8.190 nan 0.000 0.445 218 H N -0.030 119.015 119.070 -0.042 0.000 2.293 218 H HA -0.156 4.418 4.556 0.031 0.000 0.300 218 H C 2.383 177.633 175.328 -0.129 0.000 1.082 218 H CA 1.938 57.981 56.048 -0.009 0.000 1.308 218 H CB 0.139 29.912 29.762 0.020 0.000 1.375 218 H HN 0.333 nan 8.280 nan 0.000 0.495 219 E N 0.599 120.877 120.200 0.130 0.000 2.051 219 E HA -0.156 4.226 4.350 0.053 0.000 0.192 219 E C 2.512 179.047 176.600 -0.108 0.000 0.991 219 E CA 1.231 57.645 56.400 0.023 0.000 0.799 219 E CB -0.282 29.334 29.700 -0.140 0.000 0.748 219 E HN 0.632 nan 8.360 nan 0.000 0.449 220 I N 0.862 121.329 120.570 -0.173 0.000 2.361 220 I HA -0.181 4.021 4.170 0.053 0.000 0.251 220 I C 2.439 178.282 176.117 -0.457 0.000 1.133 220 I CA 1.118 62.230 61.300 -0.314 0.000 1.413 220 I CB -0.558 37.118 38.000 -0.540 0.000 1.073 220 I HN 0.110 nan 8.210 nan 0.000 0.424 221 G N 0.382 108.871 108.800 -0.517 0.000 2.476 221 G HA2 -0.277 3.715 3.960 0.053 0.000 0.218 221 G HA3 -0.277 3.715 3.960 0.053 0.000 0.218 221 G C 1.512 176.101 174.900 -0.519 0.000 1.164 221 G CA 0.875 45.462 45.100 -0.854 0.000 0.768 221 G HN 0.359 nan 8.290 nan 0.000 0.560 222 H N 0.839 119.724 119.070 -0.308 0.000 2.353 222 H HA -0.013 4.608 4.556 0.107 0.000 0.300 222 H C 3.024 178.256 175.328 -0.160 0.000 1.090 222 H CA 1.411 57.311 56.048 -0.246 0.000 1.327 222 H CB -0.576 29.044 29.762 -0.238 0.000 1.383 222 H HN 0.292 nan 8.280 nan 0.000 0.508 223 S N 0.511 116.222 115.700 0.017 0.000 2.440 223 S HA -0.060 4.442 4.470 0.053 0.000 0.238 223 S C 2.176 176.945 174.600 0.280 0.000 1.010 223 S CA 0.627 58.913 58.200 0.144 0.000 0.972 223 S CB -0.100 63.197 63.200 0.163 0.000 0.774 223 S HN 0.300 nan 8.310 nan 0.000 0.501 224 L N -0.233 121.056 121.223 0.110 0.000 2.567 224 L HA 0.277 4.649 4.340 0.053 0.000 0.225 224 L C 1.734 178.703 176.870 0.164 0.000 1.119 224 L CA 0.508 55.491 54.840 0.238 0.000 0.871 224 L CB -0.059 41.999 42.059 -0.002 0.000 1.036 224 L HN 0.503 nan 8.230 nan 0.000 0.459 225 G N -0.008 108.787 108.800 -0.007 0.000 2.205 225 G HA2 -0.181 3.811 3.960 0.053 0.000 0.180 225 G HA3 -0.181 3.811 3.960 0.053 0.000 0.180 225 G C 0.128 174.979 174.900 -0.082 0.000 1.004 225 G CA -0.619 44.442 45.100 -0.065 0.000 0.670 225 G HN 0.091 nan 8.290 nan 0.000 0.496 226 L N 1.452 122.603 121.223 -0.120 0.000 2.397 226 L HA 0.573 4.945 4.340 0.053 0.000 0.271 226 L C 1.461 178.288 176.870 -0.072 0.000 1.148 226 L CA 0.219 54.977 54.840 -0.137 0.000 0.825 226 L CB 0.953 42.862 42.059 -0.251 0.000 1.117 226 L HN 0.239 nan 8.230 nan 0.000 0.456 227 G N 0.775 109.536 108.800 -0.065 0.000 2.583 227 G HA2 0.332 4.324 3.960 0.053 0.000 0.280 227 G HA3 0.332 4.324 3.960 0.053 0.000 0.280 227 G C -0.695 174.175 174.900 -0.050 0.000 1.376 227 G CA -0.554 44.504 45.100 -0.070 0.000 1.043 227 G HN 0.638 nan 8.290 nan 0.000 0.538 228 H N -1.232 117.891 119.070 0.087 0.000 2.607 228 H HA 0.436 4.984 4.556 -0.012 0.000 0.367 228 H C 0.236 175.604 175.328 0.066 0.000 1.181 228 H CA 0.124 56.214 56.048 0.071 0.000 1.402 228 H CB 1.378 31.186 29.762 0.076 0.000 1.474 228 H HN 0.399 nan 8.280 nan 0.000 0.596 229 S N 0.200 116.061 115.700 0.269 0.000 2.549 229 S HA 0.106 4.608 4.470 0.053 0.000 0.297 229 S C 0.978 175.759 174.600 0.302 0.000 1.115 229 S CA -0.472 57.868 58.200 0.233 0.000 1.059 229 S CB 0.870 64.206 63.200 0.225 0.000 1.046 229 S HN 0.738 nan 8.310 nan 0.000 0.506 230 S N 2.103 117.952 115.700 0.249 0.000 2.562 230 S HA 0.068 4.570 4.470 0.053 0.000 0.221 230 S C 0.221 175.026 174.600 0.342 0.000 0.975 230 S CA -0.074 58.308 58.200 0.302 0.000 0.918 230 S CB -0.254 63.051 63.200 0.175 0.000 0.772 230 S HN 0.726 nan 8.310 nan 0.000 0.531 231 D N 2.766 123.306 120.400 0.233 0.000 2.316 231 D HA 0.330 5.002 4.640 0.053 0.000 0.245 231 D C -1.937 174.221 176.300 -0.237 0.000 1.171 231 D CA -2.480 51.531 54.000 0.017 0.000 0.856 231 D CB 1.639 42.455 40.800 0.028 0.000 1.090 231 D HN -0.020 nan 8.370 nan 0.000 0.476 232 P HA -0.113 nan 4.420 nan 0.000 0.223 232 P C 0.945 177.957 177.300 -0.479 0.000 1.144 232 P CA 0.945 63.346 63.100 -1.164 0.000 0.783 232 P CB 0.299 31.523 31.700 -0.794 0.000 0.771 233 K N -0.844 119.410 120.400 -0.245 0.000 2.366 233 K HA 0.116 4.468 4.320 0.053 0.000 0.198 233 K C 1.019 177.594 176.600 -0.042 0.000 1.044 233 K CA 0.207 56.422 56.287 -0.121 0.000 0.973 233 K CB -0.111 32.334 32.500 -0.092 0.000 0.767 233 K HN 0.109 nan 8.250 nan 0.000 0.475 234 A N 1.012 123.840 122.820 0.014 0.000 2.340 234 A HA 0.119 4.471 4.320 0.053 0.000 0.268 234 A C 1.225 178.924 177.584 0.192 0.000 1.100 234 A CA -0.282 51.818 52.037 0.106 0.000 0.803 234 A CB 1.168 20.256 19.000 0.146 0.000 1.043 234 A HN -0.004 nan 8.150 nan 0.000 0.488 235 V N 2.224 122.271 119.914 0.222 0.000 2.626 235 V HA -0.130 4.022 4.120 0.053 0.000 0.252 235 V C 1.585 177.893 176.094 0.356 0.000 1.067 235 V CA 1.763 64.238 62.300 0.291 0.000 1.081 235 V CB -0.433 31.587 31.823 0.329 0.000 0.686 235 V HN 0.782 nan 8.190 nan 0.000 0.468 236 M N -0.725 119.027 119.600 0.254 0.000 2.618 236 M HA 0.160 4.672 4.480 0.053 0.000 0.240 236 M C 0.532 177.033 176.300 0.334 0.000 1.123 236 M CA -0.432 54.941 55.300 0.122 0.000 1.060 236 M CB -1.307 31.311 32.600 0.030 0.000 1.535 236 M HN 0.331 nan 8.290 nan 0.000 0.507 237 F N 3.726 123.792 119.950 0.193 0.000 2.529 237 F HA 0.148 4.724 4.527 0.081 0.000 0.365 237 F C -1.365 174.484 175.800 0.082 0.000 1.102 237 F CA -1.788 56.280 58.000 0.113 0.000 1.271 237 F CB 0.666 39.708 39.000 0.069 0.000 1.120 237 F HN 0.007 nan 8.300 nan 0.000 0.579 238 P HA -0.014 nan 4.420 nan 0.000 0.242 238 P C -0.342 176.725 177.300 -0.387 0.000 1.197 238 P CA 0.700 63.400 63.100 -0.667 0.000 0.765 238 P CB -0.096 31.067 31.700 -0.896 0.000 0.936 239 T N 0.514 114.898 114.554 -0.283 0.000 2.767 239 T HA 0.205 4.587 4.350 0.053 0.000 0.284 239 T C -0.729 174.066 174.700 0.158 0.000 0.973 239 T CA -0.309 61.803 62.100 0.021 0.000 0.996 239 T CB 0.425 69.405 68.868 0.188 0.000 0.927 239 T HN -0.057 nan 8.240 nan 0.000 0.456 240 Y N 3.767 124.076 120.300 0.015 0.000 2.465 240 Y HA 0.352 4.931 4.550 0.048 0.000 0.331 240 Y C 0.339 176.290 175.900 0.085 0.000 1.102 240 Y CA 0.134 58.254 58.100 0.035 0.000 1.358 240 Y CB 0.348 38.812 38.460 0.006 0.000 1.213 240 Y HN 0.409 nan 8.280 nan 0.000 0.525 241 K N 7.132 127.239 120.400 -0.489 0.000 2.565 241 K HA 0.129 4.481 4.320 0.053 0.000 0.249 241 K C -1.779 174.503 176.600 -0.529 0.000 0.958 241 K CA -0.879 55.187 56.287 -0.369 0.000 0.806 241 K CB 0.910 33.349 32.500 -0.103 0.000 1.194 241 K HN 0.751 nan 8.250 nan 0.000 0.434 242 Y N 4.120 124.119 120.300 -0.502 0.000 2.712 242 Y HA 0.132 4.713 4.550 0.051 0.000 0.333 242 Y C -0.345 175.496 175.900 -0.097 0.000 1.225 242 Y CA 0.475 58.420 58.100 -0.258 0.000 1.499 242 Y CB 0.516 38.971 38.460 -0.008 0.000 1.288 242 Y HN 0.263 nan 8.280 nan 0.000 0.575 243 V N 3.035 122.437 119.914 -0.854 0.000 3.040 243 V HA 0.369 4.521 4.120 0.053 0.000 0.312 243 V C -0.480 175.088 176.094 -0.877 0.000 1.115 243 V CA -1.358 60.597 62.300 -0.574 0.000 0.998 243 V CB 1.813 33.525 31.823 -0.186 0.000 1.042 243 V HN 0.737 nan 8.190 nan 0.000 0.433 244 D N 1.696 121.911 120.400 -0.308 0.000 2.502 244 D HA 0.028 4.700 4.640 0.053 0.000 0.249 244 D C 1.094 177.367 176.300 -0.046 0.000 1.188 244 D CA 0.467 54.422 54.000 -0.075 0.000 0.890 244 D CB 1.084 41.918 40.800 0.057 0.000 1.140 244 D HN 0.721 nan 8.370 nan 0.000 0.505 245 I N 1.892 122.465 120.570 0.004 0.000 2.761 245 I HA -0.071 4.131 4.170 0.053 0.000 0.261 245 I C 1.475 177.581 176.117 -0.018 0.000 1.198 245 I CA 0.556 61.875 61.300 0.030 0.000 1.482 245 I CB -0.396 37.622 38.000 0.030 0.000 1.100 245 I HN 0.193 nan 8.210 nan 0.000 0.445 246 N N 1.172 119.881 118.700 0.016 0.000 2.396 246 N HA -0.072 4.700 4.740 0.053 0.000 0.180 246 N C 1.319 176.839 175.510 0.017 0.000 1.028 246 N CA 1.829 54.879 53.050 -0.001 0.000 0.893 246 N CB -0.197 38.306 38.487 0.027 0.000 0.967 246 N HN 0.689 nan 8.380 nan 0.000 0.440 247 T N -2.701 111.878 114.554 0.043 0.000 3.132 247 T HA 0.172 4.554 4.350 0.053 0.000 0.274 247 T C 0.229 174.952 174.700 0.038 0.000 1.011 247 T CA -0.675 61.440 62.100 0.026 0.000 0.899 247 T CB -0.737 68.135 68.868 0.007 0.000 1.089 247 T HN 0.003 nan 8.240 nan 0.000 0.543 248 F N 3.430 123.359 119.950 -0.036 0.000 2.629 248 F HA 0.406 4.965 4.527 0.053 0.000 0.377 248 F C 0.370 176.157 175.800 -0.022 0.000 1.101 248 F CA -0.277 57.717 58.000 -0.009 0.000 1.301 248 F CB 0.400 39.469 39.000 0.116 0.000 1.062 248 F HN 0.063 nan 8.300 nan 0.000 0.583 249 R N 6.355 126.174 120.500 -1.134 0.000 2.651 249 R HA 0.427 4.799 4.340 0.053 0.000 0.278 249 R C -1.145 174.415 176.300 -1.234 0.000 1.010 249 R CA -1.214 54.297 56.100 -0.982 0.000 0.896 249 R CB 1.777 31.816 30.300 -0.434 0.000 1.211 249 R HN 0.648 nan 8.270 nan 0.000 0.456 250 L N 1.909 122.643 121.223 -0.815 0.000 2.506 250 L HA 0.044 4.416 4.340 0.053 0.000 0.281 250 L C 1.072 177.775 176.870 -0.278 0.000 1.228 250 L CA 0.249 54.822 54.840 -0.444 0.000 0.850 250 L CB 0.408 42.298 42.059 -0.283 0.000 1.110 250 L HN 0.747 nan 8.230 nan 0.000 0.496 251 S N 1.563 117.174 115.700 -0.147 0.000 2.614 251 S HA 0.347 4.849 4.470 0.053 0.000 0.265 251 S C 1.049 175.624 174.600 -0.042 0.000 1.303 251 S CA -0.246 57.902 58.200 -0.087 0.000 1.000 251 S CB 1.546 64.722 63.200 -0.040 0.000 0.935 251 S HN 0.687 nan 8.310 nan 0.000 0.551 252 A N 0.754 123.556 122.820 -0.031 0.000 1.940 252 A HA -0.119 4.233 4.320 0.053 0.000 0.219 252 A C 1.788 179.386 177.584 0.024 0.000 1.176 252 A CA 2.112 54.146 52.037 -0.006 0.000 0.631 252 A CB -1.513 17.481 19.000 -0.009 0.000 0.814 252 A HN 1.014 nan 8.150 nan 0.000 0.446 253 D N -0.165 120.253 120.400 0.030 0.000 2.123 253 D HA -0.169 4.503 4.640 0.053 0.000 0.196 253 D C 1.375 177.728 176.300 0.090 0.000 0.992 253 D CA 1.638 55.672 54.000 0.055 0.000 0.833 253 D CB -0.110 40.725 40.800 0.058 0.000 0.954 253 D HN 0.430 nan 8.370 nan 0.000 0.455 254 D N -0.140 120.324 120.400 0.107 0.000 2.097 254 D HA -0.137 4.535 4.640 0.053 0.000 0.195 254 D C 2.320 178.753 176.300 0.221 0.000 0.989 254 D CA 0.772 54.888 54.000 0.193 0.000 0.827 254 D CB -0.218 40.701 40.800 0.199 0.000 0.966 254 D HN 0.397 nan 8.370 nan 0.000 0.456 255 I N 0.779 121.432 120.570 0.138 0.000 2.252 255 I HA -0.219 3.983 4.170 0.053 0.000 0.245 255 I C 2.623 178.817 176.117 0.129 0.000 1.102 255 I CA 0.864 62.248 61.300 0.140 0.000 1.385 255 I CB -0.139 37.901 38.000 0.066 0.000 1.064 255 I HN -0.107 nan 8.210 nan 0.000 0.414 256 R N 0.713 121.268 120.500 0.092 0.000 2.083 256 R HA -0.145 4.227 4.340 0.053 0.000 0.237 256 R C 2.451 178.800 176.300 0.082 0.000 1.137 256 R CA 1.647 57.792 56.100 0.074 0.000 0.951 256 R CB -0.846 29.486 30.300 0.053 0.000 0.851 256 R HN 0.468 nan 8.270 nan 0.000 0.434 257 G N 1.149 110.005 108.800 0.093 0.000 2.459 257 G HA2 -0.286 3.706 3.960 0.053 0.000 0.217 257 G HA3 -0.286 3.706 3.960 0.053 0.000 0.217 257 G C 1.336 176.288 174.900 0.086 0.000 1.183 257 G CA 0.725 45.870 45.100 0.076 0.000 0.776 257 G HN 0.216 nan 8.290 nan 0.000 0.552 258 I N 0.515 121.181 120.570 0.159 0.000 2.394 258 I HA -0.052 4.150 4.170 0.053 0.000 0.251 258 I C 2.730 178.983 176.117 0.226 0.000 1.136 258 I CA 1.155 62.581 61.300 0.211 0.000 1.425 258 I CB -0.136 38.070 38.000 0.343 0.000 1.079 258 I HN 0.237 nan 8.210 nan 0.000 0.425 259 Q N -0.678 119.228 119.800 0.175 0.000 2.378 259 Q HA -0.087 4.285 4.340 0.053 0.000 0.205 259 Q C 2.210 178.259 176.000 0.081 0.000 0.954 259 Q CA 1.172 57.059 55.803 0.141 0.000 0.901 259 Q CB -0.128 28.681 28.738 0.119 0.000 0.981 259 Q HN 0.651 nan 8.270 nan 0.000 0.483 260 S N -0.008 115.723 115.700 0.052 0.000 2.453 260 S HA -0.044 4.458 4.470 0.053 0.000 0.231 260 S C 1.726 176.292 174.600 -0.056 0.000 1.005 260 S CA 0.656 58.857 58.200 0.002 0.000 0.949 260 S CB -0.061 63.138 63.200 -0.002 0.000 0.774 260 S HN 0.312 nan 8.310 nan 0.000 0.510 261 L N -1.575 119.595 121.223 -0.088 0.000 2.425 261 L HA 0.412 4.784 4.340 0.053 0.000 0.215 261 L C -0.042 176.496 176.870 -0.553 0.000 1.065 261 L CA 0.123 54.758 54.840 -0.342 0.000 0.842 261 L CB 0.049 41.845 42.059 -0.438 0.000 1.033 261 L HN 0.258 nan 8.230 nan 0.000 0.474 262 Y N -0.537 119.800 120.300 0.060 0.000 2.576 262 Y HA 0.645 5.225 4.550 0.050 0.000 0.346 262 Y C 0.784 176.732 175.900 0.080 0.000 1.018 262 Y CA -0.707 57.444 58.100 0.086 0.000 1.050 262 Y CB 1.349 39.878 38.460 0.116 0.000 1.280 262 Y HN 0.084 nan 8.280 nan 0.000 0.474 263 G N 0.000 108.953 108.800 0.254 0.000 5.446 263 G HA2 0.000 3.992 3.960 0.053 0.000 0.244 263 G HA3 0.000 3.992 3.960 0.053 0.000 0.244 263 G CA 0.000 45.190 45.100 0.149 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925