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 3kmu_1_A DATA FIRST_RESID 185 DATA SEQUENCE HSGIDFKQLN FLTKLNENHS GELWKGRWQG NDIVVKVLKV RDWSTRKSRD DATA SEQUENCE FNEECPRLRI FSHPNVLPVL GACQSPPAPH PTLITHWXPY GSLYNVLHEG DATA SEQUENCE TNFVVDQSQA VKFALDXARG XAFLHTLEPL IPRHALNSRS VXIDEDXTAR DATA SEQUENCE ISXADVKFSF QSPGRXYAPA WVAPEALQKK PEDTNRRSAD XWSFAVLLWE DATA SEQUENCE LVTREVPFAD LSNXEIGXKV ALEGLRPTIP PGISPHVSKL XKICXNEDPA DATA SEQUENCE KRPKFDXIVP ILEKXQD 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 185 H HA 0.000 nan 4.556 nan 0.000 0.296 185 H C 0.000 175.347 175.328 0.032 0.000 0.993 185 H CA 0.000 56.068 56.048 0.034 0.000 1.023 185 H CB 0.000 29.784 29.762 0.036 0.000 1.292 186 S N 1.023 116.803 115.700 0.133 0.000 2.597 186 S HA 0.403 4.863 4.470 -0.017 0.000 0.224 186 S C 1.197 175.852 174.600 0.093 0.000 0.955 186 S CA 0.262 58.519 58.200 0.095 0.000 0.933 186 S CB 0.568 63.812 63.200 0.073 0.000 0.788 186 S HN 1.226 nan 8.310 nan 0.000 0.488 187 G N 1.316 110.175 108.800 0.098 0.000 2.681 187 G HA2 -0.173 3.777 3.960 -0.017 0.000 0.220 187 G HA3 -0.173 3.777 3.960 -0.017 0.000 0.220 187 G C -0.601 174.329 174.900 0.050 0.000 1.353 187 G CA -0.457 44.674 45.100 0.052 0.000 0.872 187 G HN 0.487 nan 8.290 nan 0.000 0.557 188 I N 0.910 121.467 120.570 -0.021 0.000 2.440 188 I HA 0.235 4.395 4.170 -0.017 0.000 0.294 188 I C 0.141 176.274 176.117 0.026 0.000 0.995 188 I CA -0.461 60.797 61.300 -0.071 0.000 1.306 188 I CB 1.445 39.177 38.000 -0.446 0.000 1.407 188 I HN 0.526 nan 8.210 nan 0.000 0.501 189 D N 4.879 125.343 120.400 0.108 0.000 2.339 189 D HA -0.025 4.605 4.640 -0.017 0.000 0.256 189 D C 0.686 177.074 176.300 0.148 0.000 1.214 189 D CA 0.104 54.193 54.000 0.148 0.000 0.877 189 D CB 0.712 41.612 40.800 0.166 0.000 1.111 189 D HN 0.392 nan 8.370 nan 0.000 0.478 190 F N 4.406 124.373 119.950 0.028 0.000 2.202 190 F HA -0.179 4.337 4.527 -0.017 0.000 0.301 190 F C 1.876 177.725 175.800 0.082 0.000 1.082 190 F CA 1.403 59.427 58.000 0.040 0.000 1.313 190 F CB 0.277 39.306 39.000 0.047 0.000 1.024 190 F HN 0.369 nan 8.300 nan 0.000 0.495 191 K N -0.276 120.263 120.400 0.232 0.000 2.211 191 K HA -0.154 4.156 4.320 -0.017 0.000 0.203 191 K C 1.793 178.435 176.600 0.070 0.000 1.050 191 K CA 1.283 57.656 56.287 0.143 0.000 0.945 191 K CB -0.263 32.324 32.500 0.146 0.000 0.732 191 K HN 0.440 nan 8.250 nan 0.000 0.451 192 Q N 0.565 120.426 119.800 0.101 0.000 2.488 192 Q HA 0.032 4.362 4.340 -0.017 0.000 0.211 192 Q C -0.080 176.004 176.000 0.141 0.000 0.967 192 Q CA 0.281 56.176 55.803 0.154 0.000 0.926 192 Q CB -0.012 28.908 28.738 0.303 0.000 0.992 192 Q HN 0.302 nan 8.270 nan 0.000 0.506 193 L N 1.617 122.810 121.223 -0.051 0.000 2.319 193 L HA 0.161 4.491 4.340 -0.017 0.000 0.280 193 L C 0.227 176.981 176.870 -0.194 0.000 1.099 193 L CA -0.194 54.508 54.840 -0.230 0.000 0.828 193 L CB 0.428 42.085 42.059 -0.670 0.000 1.150 193 L HN 0.097 nan 8.230 nan 0.000 0.442 194 N N 3.366 121.971 118.700 -0.159 0.000 2.500 194 N HA 0.247 4.977 4.740 -0.017 0.000 0.236 194 N C -1.025 174.394 175.510 -0.152 0.000 1.022 194 N CA -0.664 52.336 53.050 -0.084 0.000 0.935 194 N CB 0.462 38.926 38.487 -0.039 0.000 1.147 194 N HN 0.302 nan 8.380 nan 0.000 0.512 195 F N 3.694 123.539 119.950 -0.175 0.000 2.471 195 F HA 0.149 4.666 4.527 -0.017 0.000 0.365 195 F C 0.889 176.691 175.800 0.003 0.000 1.095 195 F CA -0.546 57.353 58.000 -0.168 0.000 1.174 195 F CB 1.038 39.738 39.000 -0.500 0.000 1.105 195 F HN 0.489 nan 8.300 nan 0.000 0.535 196 L N 1.315 122.672 121.223 0.224 0.000 2.262 196 L HA 0.217 4.547 4.340 -0.017 0.000 0.197 196 L C 0.877 177.877 176.870 0.216 0.000 1.073 196 L CA 0.909 55.837 54.840 0.147 0.000 0.800 196 L CB -0.229 41.837 42.059 0.012 0.000 0.987 196 L HN 0.599 nan 8.230 nan 0.000 0.470 197 T N -0.833 113.886 114.554 0.275 0.000 3.012 197 T HA 0.254 4.594 4.350 -0.017 0.000 0.330 197 T C -1.121 173.598 174.700 0.031 0.000 1.321 197 T CA -0.772 61.421 62.100 0.156 0.000 1.067 197 T CB 1.138 70.013 68.868 0.012 0.000 1.235 197 T HN -0.018 nan 8.240 nan 0.000 0.479 198 K N 4.399 124.562 120.400 -0.396 0.000 2.276 198 K HA 0.462 4.772 4.320 -0.017 0.000 0.283 198 K C 0.604 176.946 176.600 -0.429 0.000 1.044 198 K CA -0.394 55.337 56.287 -0.926 0.000 0.944 198 K CB 0.526 32.190 32.500 -1.393 0.000 1.012 198 K HN 0.571 nan 8.250 nan 0.000 0.472 199 L N 2.640 123.664 121.223 -0.333 0.000 2.388 199 L HA 0.131 4.461 4.340 -0.017 0.000 0.209 199 L C 0.610 177.404 176.870 -0.127 0.000 1.061 199 L CA -0.116 54.650 54.840 -0.122 0.000 0.834 199 L CB 0.056 42.133 42.059 0.029 0.000 1.029 199 L HN 0.751 nan 8.230 nan 0.000 0.473 200 N N 0.323 118.916 118.700 -0.179 0.000 2.961 200 N HA 0.187 4.917 4.740 -0.017 0.000 0.245 200 N C -1.794 173.614 175.510 -0.170 0.000 1.404 200 N CA -0.559 52.404 53.050 -0.145 0.000 0.880 200 N CB 2.004 40.437 38.487 -0.090 0.000 1.461 200 N HN 0.125 nan 8.380 nan 0.000 0.510 201 E N 0.126 120.243 120.200 -0.138 0.000 2.321 201 E HA 0.585 4.925 4.350 -0.017 0.000 0.278 201 E C -1.141 175.386 176.600 -0.121 0.000 0.902 201 E CA -0.825 55.499 56.400 -0.128 0.000 0.758 201 E CB 1.878 31.509 29.700 -0.115 0.000 1.213 201 E HN 0.793 nan 8.360 nan 0.000 0.426 202 N N -0.218 118.386 118.700 -0.159 0.000 3.526 202 N HA 0.040 4.770 4.740 -0.017 0.000 0.328 202 N C 0.899 176.278 175.510 -0.218 0.000 1.601 202 N CA -0.288 52.656 53.050 -0.177 0.000 0.834 202 N CB -0.337 38.001 38.487 -0.250 0.000 1.983 202 N HN 0.662 nan 8.380 nan 0.000 0.579 203 H N -0.900 118.107 119.070 -0.105 0.000 2.353 203 H HA -0.094 4.452 4.556 -0.016 0.000 0.298 203 H C 1.146 176.435 175.328 -0.066 0.000 1.103 203 H CA 2.446 58.446 56.048 -0.079 0.000 1.293 203 H CB -0.537 29.155 29.762 -0.117 0.000 1.372 203 H HN 0.592 nan 8.280 nan 0.000 0.501 204 S N -0.192 115.168 115.700 -0.565 0.000 2.501 204 S HA 0.371 4.831 4.470 -0.017 0.000 0.220 204 S C 1.276 175.791 174.600 -0.141 0.000 0.997 204 S CA 0.419 58.480 58.200 -0.232 0.000 0.919 204 S CB 0.380 63.413 63.200 -0.279 0.000 0.778 204 S HN 1.005 nan 8.310 nan 0.000 0.523 205 G N 0.923 109.618 108.800 -0.175 0.000 2.295 205 G HA2 0.269 4.219 3.960 -0.017 0.000 0.155 205 G HA3 0.269 4.219 3.960 -0.017 0.000 0.155 205 G C -1.859 172.983 174.900 -0.097 0.000 1.307 205 G CA -0.223 44.808 45.100 -0.114 0.000 1.140 205 G HN 0.650 nan 8.290 nan 0.000 0.470 206 E N -0.984 119.201 120.200 -0.025 0.000 2.408 206 E HA 0.726 5.066 4.350 -0.017 0.000 0.275 206 E C -1.840 174.823 176.600 0.105 0.000 0.935 206 E CA -1.013 55.392 56.400 0.008 0.000 0.775 206 E CB 2.922 32.652 29.700 0.050 0.000 1.277 206 E HN 0.750 nan 8.360 nan 0.000 0.455 207 L N 1.533 122.772 121.223 0.026 0.000 2.385 207 L HA 0.596 4.926 4.340 -0.017 0.000 0.273 207 L C -1.971 174.931 176.870 0.053 0.000 0.990 207 L CA -0.182 54.730 54.840 0.120 0.000 0.821 207 L CB 1.133 43.228 42.059 0.060 0.000 1.279 207 L HN 0.645 nan 8.230 nan 0.000 0.412 208 W N 3.892 125.260 121.300 0.113 0.000 2.761 208 W HA 0.579 5.229 4.660 -0.017 0.000 0.340 208 W C -0.380 176.177 176.519 0.064 0.000 1.072 208 W CA -0.638 56.779 57.345 0.120 0.000 1.215 208 W CB 1.435 31.048 29.460 0.255 0.000 1.420 208 W HN 0.349 nan 8.180 nan 0.000 0.519 209 K N 1.407 121.947 120.400 0.234 0.000 2.143 209 K HA 0.753 5.063 4.320 -0.017 0.000 0.272 209 K C 0.136 176.748 176.600 0.020 0.000 1.001 209 K CA -0.089 56.213 56.287 0.024 0.000 0.915 209 K CB 0.792 33.103 32.500 -0.314 0.000 1.047 209 K HN 0.725 nan 8.250 nan 0.000 0.458 210 G N 2.401 111.155 108.800 -0.077 0.000 2.706 210 G HA2 0.479 4.429 3.960 -0.017 0.000 0.307 210 G HA3 0.479 4.429 3.960 -0.017 0.000 0.307 210 G C -1.551 173.293 174.900 -0.093 0.000 1.307 210 G CA -0.815 44.211 45.100 -0.123 0.000 0.790 210 G HN 0.551 nan 8.290 nan 0.000 0.503 211 R N -1.308 119.143 120.500 -0.082 0.000 2.698 211 R HA 0.551 4.881 4.340 -0.017 0.000 0.275 211 R C -2.169 174.177 176.300 0.076 0.000 1.001 211 R CA -0.683 55.415 56.100 -0.002 0.000 0.896 211 R CB 3.099 33.385 30.300 -0.024 0.000 1.218 211 R HN 0.613 nan 8.270 nan 0.000 0.462 212 W N 3.152 124.396 121.300 -0.093 0.000 3.544 212 W HA 0.146 4.796 4.660 -0.016 0.000 0.326 212 W C -0.845 175.648 176.519 -0.043 0.000 1.137 212 W CA -0.184 57.108 57.345 -0.089 0.000 1.252 212 W CB 1.077 30.467 29.460 -0.116 0.000 1.302 212 W HN 0.718 nan 8.180 nan 0.000 0.467 213 Q N 4.530 123.906 119.800 -0.706 0.000 2.434 213 Q HA -0.199 4.131 4.340 -0.017 0.000 0.299 213 Q C 1.233 176.994 176.000 -0.399 0.000 1.286 213 Q CA 1.843 57.181 55.803 -0.775 0.000 0.872 213 Q CB -1.399 26.451 28.738 -1.480 0.000 1.193 213 Q HN 1.527 nan 8.270 nan 0.000 0.466 214 G N -0.598 108.078 108.800 -0.206 0.000 2.148 214 G HA2 -0.278 3.672 3.960 -0.017 0.000 0.254 214 G HA3 -0.278 3.672 3.960 -0.017 0.000 0.254 214 G C -0.199 174.694 174.900 -0.011 0.000 0.981 214 G CA 0.188 45.231 45.100 -0.096 0.000 0.670 214 G HN 0.413 nan 8.290 nan 0.000 0.528 215 N N 1.083 119.805 118.700 0.036 0.000 2.362 215 N HA 0.368 5.098 4.740 -0.017 0.000 0.298 215 N C -1.164 174.451 175.510 0.174 0.000 1.048 215 N CA -0.570 52.589 53.050 0.183 0.000 0.858 215 N CB 1.339 40.004 38.487 0.297 0.000 1.218 215 N HN 0.101 nan 8.380 nan 0.000 0.488 216 D N 2.223 122.741 120.400 0.197 0.000 2.317 216 D HA 0.297 4.926 4.640 -0.017 0.000 0.252 216 D C 0.500 176.971 176.300 0.286 0.000 1.174 216 D CA 0.109 54.203 54.000 0.156 0.000 0.866 216 D CB 1.143 42.016 40.800 0.122 0.000 1.127 216 D HN 0.477 nan 8.370 nan 0.000 0.467 217 I N -1.536 119.148 120.570 0.190 0.000 3.042 217 I HA 0.634 4.794 4.170 -0.017 0.000 0.310 217 I C -0.449 175.794 176.117 0.211 0.000 1.117 217 I CA -1.290 60.130 61.300 0.200 0.000 1.003 217 I CB 2.128 40.182 38.000 0.089 0.000 1.228 217 I HN 0.047 nan 8.210 nan 0.000 0.443 218 V N 1.528 121.576 119.914 0.223 0.000 2.581 218 V HA 0.735 4.845 4.120 -0.017 0.000 0.303 218 V C -0.360 175.793 176.094 0.098 0.000 1.041 218 V CA -0.694 61.736 62.300 0.216 0.000 0.907 218 V CB 1.345 33.342 31.823 0.290 0.000 0.994 218 V HN 0.602 nan 8.190 nan 0.000 0.442 219 V N 4.004 123.978 119.914 0.100 0.000 2.357 219 V HA 0.481 4.591 4.120 -0.017 0.000 0.284 219 V C 0.095 176.306 176.094 0.196 0.000 1.018 219 V CA -0.539 61.794 62.300 0.054 0.000 0.841 219 V CB 1.290 33.030 31.823 -0.138 0.000 0.991 219 V HN 1.023 nan 8.190 nan 0.000 0.437 220 K N 4.442 124.935 120.400 0.155 0.000 2.316 220 K HA 0.596 4.906 4.320 -0.017 0.000 0.267 220 K C -1.215 175.479 176.600 0.156 0.000 1.025 220 K CA -0.431 55.954 56.287 0.164 0.000 0.896 220 K CB 1.466 34.048 32.500 0.136 0.000 1.124 220 K HN 0.517 nan 8.250 nan 0.000 0.451 221 V N 6.647 126.656 119.914 0.158 0.000 2.350 221 V HA 0.270 4.380 4.120 -0.017 0.000 0.276 221 V C -0.027 176.046 176.094 -0.035 0.000 1.028 221 V CA -0.804 61.542 62.300 0.077 0.000 0.860 221 V CB 1.022 32.900 31.823 0.092 0.000 0.990 221 V HN 0.703 nan 8.190 nan 0.000 0.453 222 L N 5.292 126.449 121.223 -0.111 0.000 2.276 222 L HA 0.485 4.815 4.340 -0.017 0.000 0.286 222 L C 0.074 176.826 176.870 -0.195 0.000 1.061 222 L CA -0.621 54.143 54.840 -0.127 0.000 0.807 222 L CB 0.953 42.931 42.059 -0.135 0.000 1.177 222 L HN 0.426 nan 8.230 nan 0.000 0.429 223 K N 2.964 123.291 120.400 -0.121 0.000 2.248 223 K HA 0.548 4.858 4.320 -0.017 0.000 0.281 223 K C -0.939 175.635 176.600 -0.044 0.000 1.054 223 K CA -0.305 55.917 56.287 -0.108 0.000 0.903 223 K CB 1.528 33.981 32.500 -0.079 0.000 1.077 223 K HN 0.230 nan 8.250 nan 0.000 0.474 224 V N 3.346 123.211 119.914 -0.082 0.000 2.569 224 V HA 0.419 4.529 4.120 -0.017 0.000 0.301 224 V C -0.051 176.076 176.094 0.055 0.000 1.044 224 V CA -1.090 61.221 62.300 0.019 0.000 0.874 224 V CB 1.779 33.579 31.823 -0.038 0.000 1.002 224 V HN 0.627 nan 8.190 nan 0.000 0.424 225 R N 2.902 123.463 120.500 0.103 0.000 2.490 225 R HA 0.273 4.603 4.340 -0.017 0.000 0.280 225 R C -0.220 176.154 176.300 0.123 0.000 1.077 225 R CA 0.139 56.296 56.100 0.095 0.000 1.065 225 R CB 0.277 30.630 30.300 0.090 0.000 1.003 225 R HN 0.825 nan 8.270 nan 0.000 0.470 226 D N 2.320 122.783 120.400 0.105 0.000 2.699 226 D HA -0.255 4.375 4.640 -0.017 0.000 0.239 226 D C -0.763 175.617 176.300 0.133 0.000 1.136 226 D CA 0.817 54.874 54.000 0.094 0.000 0.668 226 D CB -0.797 40.044 40.800 0.068 0.000 1.060 226 D HN 0.542 nan 8.370 nan 0.000 0.429 227 W N 1.048 122.291 121.300 -0.095 0.000 2.193 227 W HA 0.198 4.847 4.660 -0.018 0.000 0.338 227 W C 0.605 177.050 176.519 -0.124 0.000 1.310 227 W CA 0.741 57.990 57.345 -0.159 0.000 1.243 227 W CB 0.614 29.958 29.460 -0.192 0.000 1.165 227 W HN 0.226 nan 8.180 nan 0.000 0.566 228 S N 1.901 117.199 115.700 -0.671 0.000 2.671 228 S HA 0.307 4.767 4.470 -0.017 0.000 0.277 228 S C 0.275 174.463 174.600 -0.686 0.000 1.165 228 S CA -0.533 57.371 58.200 -0.493 0.000 0.822 228 S CB 1.836 64.862 63.200 -0.290 0.000 1.150 228 S HN 0.428 nan 8.310 nan 0.000 0.479 229 T N 1.110 115.431 114.554 -0.388 0.000 2.788 229 T HA -0.087 4.253 4.350 -0.017 0.000 0.268 229 T C 1.828 176.343 174.700 -0.307 0.000 1.044 229 T CA 1.752 63.662 62.100 -0.317 0.000 1.139 229 T CB -0.441 68.323 68.868 -0.173 0.000 0.867 229 T HN 0.653 nan 8.240 nan 0.000 0.454 230 R N 1.162 121.509 120.500 -0.255 0.000 2.073 230 R HA -0.086 4.244 4.340 -0.017 0.000 0.234 230 R C 2.277 178.446 176.300 -0.218 0.000 1.134 230 R CA 1.495 57.490 56.100 -0.174 0.000 0.952 230 R CB -0.063 30.169 30.300 -0.114 0.000 0.850 230 R HN 0.316 nan 8.270 nan 0.000 0.433 231 K N -0.327 119.828 120.400 -0.409 0.000 2.097 231 K HA -0.097 4.213 4.320 -0.017 0.000 0.206 231 K C 2.250 178.437 176.600 -0.689 0.000 1.049 231 K CA 1.508 57.482 56.287 -0.522 0.000 0.933 231 K CB -0.191 31.812 32.500 -0.829 0.000 0.717 231 K HN 0.082 nan 8.250 nan 0.000 0.442 232 S N 0.934 116.042 115.700 -0.987 0.000 2.368 232 S HA -0.149 4.311 4.470 -0.017 0.000 0.225 232 S C 2.108 176.695 174.600 -0.022 0.000 1.030 232 S CA 0.957 58.888 58.200 -0.449 0.000 0.999 232 S CB -0.102 62.882 63.200 -0.360 0.000 0.844 232 S HN 0.183 nan 8.310 nan 0.000 0.459 233 R N 1.265 121.714 120.500 -0.085 0.000 2.083 233 R HA -0.116 4.214 4.340 -0.017 0.000 0.237 233 R C 1.503 177.856 176.300 0.087 0.000 1.137 233 R CA 2.238 58.342 56.100 0.007 0.000 0.951 233 R CB -1.256 29.030 30.300 -0.024 0.000 0.851 233 R HN 0.435 nan 8.270 nan 0.000 0.434 234 D N -0.186 120.284 120.400 0.116 0.000 2.117 234 D HA -0.168 4.462 4.640 -0.017 0.000 0.197 234 D C 1.680 178.201 176.300 0.369 0.000 0.987 234 D CA 0.942 55.079 54.000 0.227 0.000 0.829 234 D CB -0.507 40.457 40.800 0.273 0.000 0.961 234 D HN 0.184 nan 8.370 nan 0.000 0.460 235 F N 2.254 122.377 119.950 0.289 0.000 2.095 235 F HA -0.182 4.334 4.527 -0.018 0.000 0.298 235 F C 1.776 177.683 175.800 0.178 0.000 1.104 235 F CA 1.242 59.422 58.000 0.301 0.000 1.232 235 F CB -0.327 38.855 39.000 0.304 0.000 0.987 235 F HN -0.140 nan 8.300 nan 0.000 0.475 236 N N 0.404 119.166 118.700 0.104 0.000 2.309 236 N HA -0.122 4.608 4.740 -0.017 0.000 0.182 236 N C 1.628 177.132 175.510 -0.010 0.000 1.018 236 N CA 1.153 54.181 53.050 -0.036 0.000 0.876 236 N CB -0.388 38.132 38.487 0.056 0.000 0.972 236 N HN 0.401 nan 8.380 nan 0.000 0.434 237 E N 0.761 120.995 120.200 0.058 0.000 2.230 237 E HA -0.026 4.314 4.350 -0.017 0.000 0.192 237 E C 1.381 178.024 176.600 0.072 0.000 0.987 237 E CA 0.469 56.907 56.400 0.063 0.000 0.841 237 E CB 0.075 29.822 29.700 0.077 0.000 0.783 237 E HN 0.537 nan 8.360 nan 0.000 0.481 238 E N -0.009 120.266 120.200 0.125 0.000 2.122 238 E HA -0.053 4.287 4.350 -0.017 0.000 0.190 238 E C 2.168 178.853 176.600 0.142 0.000 0.977 238 E CA 0.578 57.085 56.400 0.179 0.000 0.820 238 E CB -0.022 29.913 29.700 0.392 0.000 0.770 238 E HN 0.136 nan 8.360 nan 0.000 0.462 239 C N 1.105 120.441 119.300 0.060 0.000 2.413 239 C HA -0.091 4.359 4.460 -0.017 0.000 0.276 239 C C -0.434 174.538 174.990 -0.030 0.000 1.248 239 C CA 0.639 59.643 59.018 -0.023 0.000 1.742 239 C CB -1.353 26.193 27.740 -0.323 0.000 2.017 239 C HN 0.347 nan 8.230 nan 0.000 0.481 240 P HA -0.134 nan 4.420 nan 0.000 0.217 240 P C 1.425 178.717 177.300 -0.013 0.000 1.148 240 P CA 1.404 64.485 63.100 -0.031 0.000 0.828 240 P CB -0.276 31.415 31.700 -0.016 0.000 0.783 241 R N -0.750 119.746 120.500 -0.006 0.000 2.189 241 R HA 0.011 4.341 4.340 -0.017 0.000 0.223 241 R C 1.925 178.202 176.300 -0.037 0.000 1.092 241 R CA 0.904 56.996 56.100 -0.013 0.000 0.989 241 R CB -0.770 29.521 30.300 -0.016 0.000 0.876 241 R HN 0.324 nan 8.270 nan 0.000 0.457 242 L N 0.462 121.657 121.223 -0.047 0.000 2.599 242 L HA 0.044 4.374 4.340 -0.017 0.000 0.230 242 L C 0.732 177.527 176.870 -0.125 0.000 1.141 242 L CA 0.401 55.190 54.840 -0.084 0.000 0.877 242 L CB -0.101 41.923 42.059 -0.058 0.000 1.009 242 L HN -0.055 nan 8.230 nan 0.000 0.447 243 R N 1.428 121.873 120.500 -0.092 0.000 3.657 243 R HA 0.336 4.666 4.340 -0.017 0.000 0.220 243 R C -0.534 175.650 176.300 -0.193 0.000 1.548 243 R CA -0.049 55.968 56.100 -0.139 0.000 1.465 243 R CB -0.101 30.259 30.300 0.101 0.000 1.330 243 R HN 0.215 nan 8.270 nan 0.000 0.707 244 I N 1.796 122.154 120.570 -0.353 0.000 2.306 244 I HA 0.155 4.315 4.170 -0.017 0.000 0.288 244 I C 0.178 176.087 176.117 -0.347 0.000 1.036 244 I CA -0.294 60.900 61.300 -0.177 0.000 1.221 244 I CB 0.721 38.700 38.000 -0.035 0.000 1.385 244 I HN 0.373 nan 8.210 nan 0.000 0.472 245 F N 2.633 122.600 119.950 0.028 0.000 2.653 245 F HA 0.045 4.563 4.527 -0.016 0.000 0.304 245 F C 1.860 177.644 175.800 -0.026 0.000 1.092 245 F CA -0.112 57.895 58.000 0.012 0.000 1.279 245 F CB 0.420 39.436 39.000 0.027 0.000 1.044 245 F HN 0.495 nan 8.300 nan 0.000 0.564 246 S N -2.016 113.714 115.700 0.049 0.000 2.568 246 S HA 0.203 4.663 4.470 -0.017 0.000 0.232 246 S C -0.161 174.275 174.600 -0.272 0.000 0.975 246 S CA -0.185 57.983 58.200 -0.054 0.000 0.949 246 S CB -0.574 62.639 63.200 0.021 0.000 0.829 246 S HN 0.406 nan 8.310 nan 0.000 0.479 247 H N 1.124 119.947 119.070 -0.412 0.000 2.856 247 H HA 0.420 4.966 4.556 -0.016 0.000 0.355 247 H C -2.385 172.794 175.328 -0.248 0.000 1.079 247 H CA -1.399 54.357 56.048 -0.487 0.000 1.240 247 H CB 2.068 31.255 29.762 -0.957 0.000 1.701 247 H HN -0.141 nan 8.280 nan 0.000 0.527 248 P HA -0.076 nan 4.420 nan 0.000 0.222 248 P C -0.192 177.132 177.300 0.041 0.000 1.147 248 P CA 0.985 64.015 63.100 -0.116 0.000 0.790 248 P CB 0.364 31.961 31.700 -0.172 0.000 0.780 249 N N -0.766 118.100 118.700 0.278 0.000 2.251 249 N HA 0.153 4.883 4.740 -0.017 0.000 0.217 249 N C -0.689 174.853 175.510 0.053 0.000 1.124 249 N CA -0.153 52.997 53.050 0.167 0.000 0.843 249 N CB 0.553 39.148 38.487 0.181 0.000 1.024 249 N HN -0.060 nan 8.380 nan 0.000 0.501 250 V N 1.587 121.521 119.914 0.032 0.000 2.487 250 V HA 0.313 4.423 4.120 -0.017 0.000 0.298 250 V C -0.779 175.274 176.094 -0.068 0.000 1.028 250 V CA -0.909 61.359 62.300 -0.054 0.000 0.860 250 V CB 2.041 33.818 31.823 -0.076 0.000 0.991 250 V HN 0.055 nan 8.190 nan 0.000 0.427 251 L N 9.311 130.488 121.223 -0.077 0.000 2.259 251 L HA 0.608 4.938 4.340 -0.017 0.000 0.288 251 L C -2.093 174.696 176.870 -0.134 0.000 1.051 251 L CA -1.515 53.283 54.840 -0.069 0.000 0.824 251 L CB 1.197 43.236 42.059 -0.034 0.000 1.206 251 L HN 0.419 nan 8.230 nan 0.000 0.429 252 P HA 0.047 nan 4.420 nan 0.000 0.272 252 P C -0.523 176.631 177.300 -0.243 0.000 1.223 252 P CA -0.254 62.610 63.100 -0.394 0.000 0.784 252 P CB 1.046 32.145 31.700 -1.002 0.000 0.923 253 V N 4.259 124.058 119.914 -0.192 0.000 2.529 253 V HA -0.065 4.045 4.120 -0.017 0.000 0.292 253 V C 2.138 178.172 176.094 -0.101 0.000 1.028 253 V CA 0.355 62.592 62.300 -0.105 0.000 1.074 253 V CB -0.046 31.750 31.823 -0.045 0.000 0.958 253 V HN 0.487 nan 8.190 nan 0.000 0.481 254 L N 4.270 125.458 121.223 -0.059 0.000 2.093 254 L HA 0.214 4.544 4.340 -0.017 0.000 0.208 254 L C 1.138 178.019 176.870 0.019 0.000 1.085 254 L CA 1.436 56.313 54.840 0.061 0.000 0.755 254 L CB -0.328 41.707 42.059 -0.040 0.000 0.904 254 L HN 0.864 nan 8.230 nan 0.000 0.435 255 G N -1.694 107.037 108.800 -0.114 0.000 2.349 255 G HA2 0.586 4.535 3.960 -0.017 0.000 0.294 255 G HA3 0.586 4.535 3.960 -0.017 0.000 0.294 255 G C -2.210 172.603 174.900 -0.146 0.000 1.380 255 G CA 0.001 45.020 45.100 -0.136 0.000 0.811 255 G HN 0.122 nan 8.290 nan 0.000 0.519 256 A N -1.320 121.429 122.820 -0.118 0.000 2.454 256 A HA 0.704 5.014 4.320 -0.017 0.000 0.302 256 A C -0.569 177.021 177.584 0.009 0.000 1.079 256 A CA -0.453 51.555 52.037 -0.049 0.000 0.731 256 A CB 1.321 20.225 19.000 -0.161 0.000 1.299 256 A HN 1.489 nan 8.150 nan 0.000 0.413 257 C N 1.855 121.234 119.300 0.131 0.000 2.265 257 C HA 0.488 4.938 4.460 -0.017 0.000 0.332 257 C C 0.525 175.671 174.990 0.260 0.000 1.248 257 C CA -0.425 58.700 59.018 0.178 0.000 1.727 257 C CB -0.392 27.509 27.740 0.268 0.000 2.348 257 C HN 0.863 nan 8.230 nan 0.000 0.519 258 Q N 1.410 121.330 119.800 0.200 0.000 2.340 258 Q HA 0.368 4.698 4.340 -0.017 0.000 0.249 258 Q C 0.061 176.160 176.000 0.164 0.000 0.957 258 Q CA 0.251 56.201 55.803 0.245 0.000 0.882 258 Q CB 0.997 29.835 28.738 0.168 0.000 1.235 258 Q HN 0.744 nan 8.270 nan 0.000 0.439 259 S N 2.667 118.492 115.700 0.208 0.000 2.745 259 S HA 0.403 4.863 4.470 -0.017 0.000 0.283 259 S C -2.470 172.306 174.600 0.293 0.000 1.170 259 S CA -1.583 56.686 58.200 0.114 0.000 1.119 259 S CB 0.817 63.955 63.200 -0.104 0.000 1.035 259 S HN 0.368 nan 8.310 nan 0.000 0.483 260 P HA 0.314 nan 4.420 nan 0.000 0.274 260 P C -2.280 175.048 177.300 0.047 0.000 1.256 260 P CA -1.178 61.946 63.100 0.040 0.000 0.795 260 P CB 0.289 32.001 31.700 0.019 0.000 1.038 261 P HA 0.080 nan 4.420 nan 0.000 0.245 261 P C 0.495 177.735 177.300 -0.100 0.000 1.206 261 P CA 0.406 63.491 63.100 -0.025 0.000 0.781 261 P CB 0.049 31.750 31.700 0.001 0.000 0.994 262 A N 2.408 125.151 122.820 -0.128 0.000 2.386 262 A HA 0.306 4.616 4.320 -0.017 0.000 0.248 262 A C -0.931 176.362 177.584 -0.485 0.000 1.082 262 A CA -1.092 50.726 52.037 -0.365 0.000 0.789 262 A CB -0.319 18.510 19.000 -0.284 0.000 1.025 262 A HN 0.013 nan 8.150 nan 0.000 0.490 263 P HA -0.089 nan 4.420 nan 0.000 0.218 263 P C 0.068 176.790 177.300 -0.962 0.000 1.149 263 P CA 1.550 64.213 63.100 -0.728 0.000 0.817 263 P CB -0.022 31.282 31.700 -0.660 0.000 0.785 264 H N -2.012 116.767 119.070 -0.485 0.000 3.012 264 H HA 0.284 4.830 4.556 -0.017 0.000 0.367 264 H C -2.664 172.366 175.328 -0.497 0.000 1.211 264 H CA -2.338 53.396 56.048 -0.523 0.000 1.139 264 H CB 1.642 31.166 29.762 -0.397 0.000 1.838 264 H HN -0.123 nan 8.280 nan 0.000 0.550 265 P HA 0.063 nan 4.420 nan 0.000 0.267 265 P C -0.447 176.640 177.300 -0.354 0.000 1.209 265 P CA 0.120 62.793 63.100 -0.711 0.000 0.763 265 P CB 0.518 31.242 31.700 -1.626 0.000 0.816 266 T N 4.047 118.633 114.554 0.052 0.000 2.916 266 T HA 0.510 4.850 4.350 -0.017 0.000 0.298 266 T C -0.196 174.678 174.700 0.289 0.000 1.031 266 T CA -0.491 61.719 62.100 0.184 0.000 0.993 266 T CB 0.943 69.974 68.868 0.272 0.000 1.045 266 T HN 0.168 nan 8.240 nan 0.000 0.454 267 L N 3.353 124.712 121.223 0.226 0.000 2.334 267 L HA 0.643 4.973 4.340 -0.017 0.000 0.276 267 L C -0.712 176.188 176.870 0.050 0.000 1.014 267 L CA -1.272 53.670 54.840 0.170 0.000 0.815 267 L CB 1.421 43.621 42.059 0.235 0.000 1.268 267 L HN 0.395 nan 8.230 nan 0.000 0.428 268 I N 1.564 122.107 120.570 -0.045 0.000 2.433 268 I HA 0.526 4.685 4.170 -0.017 0.000 0.292 268 I C -0.014 176.054 176.117 -0.081 0.000 1.001 268 I CA -0.176 61.055 61.300 -0.115 0.000 1.119 268 I CB 1.671 39.488 38.000 -0.306 0.000 1.289 268 I HN 0.581 nan 8.210 nan 0.000 0.438 269 T N 3.370 117.905 114.554 -0.032 0.000 2.865 269 T HA 0.409 4.749 4.350 -0.017 0.000 0.294 269 T C -0.328 174.391 174.700 0.031 0.000 1.119 269 T CA -0.742 61.343 62.100 -0.025 0.000 1.007 269 T CB 1.258 70.137 68.868 0.017 0.000 1.225 269 T HN 0.425 nan 8.240 nan 0.000 0.515 270 H N 0.217 119.355 119.070 0.113 0.000 2.897 270 H HA 0.064 4.610 4.556 -0.017 0.000 0.347 270 H C 0.117 175.555 175.328 0.183 0.000 1.068 270 H CA 0.013 56.155 56.048 0.156 0.000 1.426 270 H CB 0.698 30.537 29.762 0.129 0.000 1.410 270 H HN 0.453 nan 8.280 nan 0.000 0.597 274 Y N 2.273 122.467 120.300 -0.177 0.000 2.561 274 Y HA 0.399 4.939 4.550 -0.017 0.000 0.291 274 Y C 1.832 177.638 175.900 -0.156 0.000 1.141 274 Y CA 1.381 59.424 58.100 -0.095 0.000 1.303 274 Y CB -0.354 38.100 38.460 -0.010 0.000 1.015 274 Y HN 0.400 nan 8.280 nan 0.000 0.547 275 G N 0.095 108.805 108.800 -0.149 0.000 2.553 275 G HA2 -0.272 3.678 3.960 -0.017 0.000 0.242 275 G HA3 -0.272 3.678 3.960 -0.017 0.000 0.242 275 G C 0.070 174.909 174.900 -0.101 0.000 1.277 275 G CA -0.280 44.721 45.100 -0.166 0.000 0.910 275 G HN 0.588 nan 8.290 nan 0.000 0.576 276 S N -0.569 115.090 115.700 -0.070 0.000 2.614 276 S HA 0.515 4.975 4.470 -0.017 0.000 0.265 276 S C 1.538 176.087 174.600 -0.085 0.000 1.303 276 S CA 0.367 58.526 58.200 -0.068 0.000 1.000 276 S CB 1.611 64.795 63.200 -0.028 0.000 0.935 276 S HN 1.912 nan 8.310 nan 0.000 0.551 277 L N 0.955 122.092 121.223 -0.144 0.000 2.042 277 L HA -0.070 4.260 4.340 -0.017 0.000 0.210 277 L C 2.172 178.985 176.870 -0.094 0.000 1.076 277 L CA 1.970 56.679 54.840 -0.219 0.000 0.749 277 L CB -1.355 40.562 42.059 -0.238 0.000 0.893 277 L HN 0.885 nan 8.230 nan 0.000 0.432 278 Y N 0.725 120.968 120.300 -0.095 0.000 2.114 278 Y HA -0.328 4.211 4.550 -0.017 0.000 0.282 278 Y C 2.312 178.223 175.900 0.017 0.000 1.165 278 Y CA 2.381 60.504 58.100 0.040 0.000 1.148 278 Y CB -0.635 37.868 38.460 0.072 0.000 0.972 278 Y HN 0.451 nan 8.280 nan 0.000 0.504 279 N N -0.817 118.023 118.700 0.233 0.000 2.069 279 N HA -0.216 4.514 4.740 -0.017 0.000 0.191 279 N C 1.780 177.271 175.510 -0.032 0.000 1.031 279 N CA 1.696 54.822 53.050 0.128 0.000 0.852 279 N CB -0.316 38.215 38.487 0.075 0.000 1.018 279 N HN 0.189 nan 8.380 nan 0.000 0.423 280 V N 1.417 121.279 119.914 -0.086 0.000 2.358 280 V HA -0.169 3.941 4.120 -0.017 0.000 0.246 280 V C 2.104 178.070 176.094 -0.212 0.000 1.047 280 V CA 1.421 63.637 62.300 -0.140 0.000 1.035 280 V CB -0.464 31.289 31.823 -0.116 0.000 0.658 280 V HN 0.303 nan 8.190 nan 0.000 0.452 281 L N -0.953 120.078 121.223 -0.320 0.000 2.109 281 L HA -0.096 4.233 4.340 -0.017 0.000 0.207 281 L C 2.174 178.726 176.870 -0.531 0.000 1.086 281 L CA 1.700 56.240 54.840 -0.500 0.000 0.760 281 L CB -0.456 41.111 42.059 -0.820 0.000 0.910 281 L HN 0.467 nan 8.230 nan 0.000 0.437 282 H N -1.961 116.970 119.070 -0.231 0.000 3.058 282 H HA 0.167 4.713 4.556 -0.017 0.000 0.258 282 H C 0.574 175.814 175.328 -0.146 0.000 1.015 282 H CA 0.013 55.906 56.048 -0.258 0.000 1.210 282 H CB 0.866 30.295 29.762 -0.555 0.000 1.481 282 H HN 0.182 nan 8.280 nan 0.000 0.492 283 E N 0.699 120.885 120.200 -0.023 0.000 2.968 283 E HA 0.191 4.531 4.350 -0.017 0.000 0.202 283 E C -0.049 176.533 176.600 -0.030 0.000 0.979 283 E CA -0.386 56.026 56.400 0.019 0.000 1.192 283 E CB 1.400 31.159 29.700 0.098 0.000 1.059 283 E HN 0.267 nan 8.360 nan 0.000 0.470 284 G N 1.133 109.875 108.800 -0.095 0.000 2.428 284 G HA2 0.168 4.118 3.960 -0.017 0.000 0.320 284 G HA3 0.168 4.118 3.960 -0.017 0.000 0.320 284 G C 0.832 175.646 174.900 -0.142 0.000 1.098 284 G CA -0.338 44.658 45.100 -0.173 0.000 0.984 284 G HN 0.117 nan 8.290 nan 0.000 0.444 285 T N -0.529 113.975 114.554 -0.085 0.000 3.081 285 T HA 0.031 4.371 4.350 -0.017 0.000 0.250 285 T C 1.423 176.115 174.700 -0.012 0.000 1.100 285 T CA 0.390 62.470 62.100 -0.035 0.000 1.038 285 T CB -0.012 68.856 68.868 -0.000 0.000 0.962 285 T HN 0.411 nan 8.240 nan 0.000 0.516 286 N N 0.315 118.998 118.700 -0.028 0.000 2.368 286 N HA 0.311 5.041 4.740 -0.017 0.000 0.178 286 N C -0.136 175.492 175.510 0.197 0.000 1.021 286 N CA 0.244 53.358 53.050 0.107 0.000 0.875 286 N CB 0.290 38.925 38.487 0.248 0.000 1.020 286 N HN 0.605 nan 8.380 nan 0.000 0.433 287 F N -1.754 118.217 119.950 0.034 0.000 2.668 287 F HA 0.665 5.182 4.527 -0.017 0.000 0.309 287 F C -1.406 174.394 175.800 -0.001 0.000 1.117 287 F CA -1.416 56.592 58.000 0.014 0.000 0.951 287 F CB 0.955 39.963 39.000 0.013 0.000 1.323 287 F HN -0.425 nan 8.300 nan 0.000 0.451 288 V N 3.223 123.210 119.914 0.122 0.000 2.398 288 V HA 0.514 4.624 4.120 -0.017 0.000 0.286 288 V C 0.038 176.209 176.094 0.128 0.000 1.026 288 V CA -0.894 61.413 62.300 0.012 0.000 0.868 288 V CB 1.401 33.222 31.823 -0.003 0.000 0.982 288 V HN 0.899 nan 8.190 nan 0.000 0.443 289 V N 2.097 122.057 119.914 0.076 0.000 2.740 289 V HA 0.370 4.480 4.120 -0.017 0.000 0.303 289 V C 0.236 176.324 176.094 -0.011 0.000 1.054 289 V CA -0.574 61.787 62.300 0.101 0.000 1.106 289 V CB 0.794 32.649 31.823 0.053 0.000 0.957 289 V HN 0.952 nan 8.190 nan 0.000 0.486 290 D N 2.791 123.161 120.400 -0.049 0.000 2.411 290 D HA 0.184 4.814 4.640 -0.017 0.000 0.251 290 D C 0.742 176.973 176.300 -0.114 0.000 1.201 290 D CA -0.477 53.480 54.000 -0.072 0.000 0.996 290 D CB 0.949 41.711 40.800 -0.064 0.000 1.101 290 D HN 0.508 nan 8.370 nan 0.000 0.504 291 Q N -0.356 119.387 119.800 -0.094 0.000 2.297 291 Q HA -0.057 4.273 4.340 -0.017 0.000 0.204 291 Q C 1.902 177.836 176.000 -0.110 0.000 0.962 291 Q CA 1.208 56.953 55.803 -0.096 0.000 0.879 291 Q CB -0.393 28.302 28.738 -0.072 0.000 0.947 291 Q HN 0.508 nan 8.270 nan 0.000 0.462 292 S N -0.638 114.995 115.700 -0.111 0.000 2.368 292 S HA -0.205 4.255 4.470 -0.017 0.000 0.224 292 S C 1.820 176.312 174.600 -0.180 0.000 1.029 292 S CA 1.456 59.589 58.200 -0.113 0.000 0.988 292 S CB -0.169 62.974 63.200 -0.095 0.000 0.838 292 S HN 0.427 nan 8.310 nan 0.000 0.462 293 Q N 1.173 120.818 119.800 -0.258 0.000 2.124 293 Q HA 0.102 4.432 4.340 -0.017 0.000 0.202 293 Q C 2.034 177.619 176.000 -0.692 0.000 0.977 293 Q CA 1.899 57.415 55.803 -0.479 0.000 0.850 293 Q CB -0.855 27.576 28.738 -0.511 0.000 0.901 293 Q HN 0.589 nan 8.270 nan 0.000 0.429 294 A N -0.647 121.916 122.820 -0.428 0.000 1.877 294 A HA -0.146 4.164 4.320 -0.017 0.000 0.216 294 A C 2.275 179.803 177.584 -0.094 0.000 1.186 294 A CA 1.703 53.600 52.037 -0.234 0.000 0.620 294 A CB -0.917 18.021 19.000 -0.103 0.000 0.822 294 A HN 0.271 nan 8.150 nan 0.000 0.443 295 V N 0.298 120.160 119.914 -0.086 0.000 2.343 295 V HA -0.258 3.852 4.120 -0.017 0.000 0.247 295 V C 2.596 178.705 176.094 0.024 0.000 1.051 295 V CA 2.485 64.781 62.300 -0.006 0.000 1.036 295 V CB -0.637 31.182 31.823 -0.006 0.000 0.654 295 V HN 0.639 nan 8.190 nan 0.000 0.451 296 K N 0.200 120.569 120.400 -0.053 0.000 2.057 296 K HA -0.145 4.164 4.320 -0.017 0.000 0.207 296 K C 1.807 178.487 176.600 0.134 0.000 1.049 296 K CA 1.708 57.992 56.287 -0.004 0.000 0.931 296 K CB -0.562 31.886 32.500 -0.088 0.000 0.714 296 K HN 0.309 nan 8.250 nan 0.000 0.440 297 F N 0.797 120.766 119.950 0.031 0.000 2.095 297 F HA -0.092 4.425 4.527 -0.017 0.000 0.298 297 F C 2.388 178.249 175.800 0.102 0.000 1.104 297 F CA 0.980 59.005 58.000 0.042 0.000 1.232 297 F CB -1.445 37.560 39.000 0.009 0.000 0.987 297 F HN 0.148 nan 8.300 nan 0.000 0.475 298 A N 0.021 123.028 122.820 0.313 0.000 1.883 298 A HA -0.188 4.122 4.320 -0.017 0.000 0.217 298 A C 2.214 180.057 177.584 0.431 0.000 1.186 298 A CA 1.779 54.024 52.037 0.346 0.000 0.624 298 A CB -1.206 17.934 19.000 0.234 0.000 0.822 298 A HN 0.344 nan 8.150 nan 0.000 0.444 299 L N 0.194 121.582 121.223 0.276 0.000 2.046 299 L HA -0.048 4.282 4.340 -0.017 0.000 0.208 299 L C 0.531 177.510 176.870 0.181 0.000 1.077 299 L CA 1.405 56.368 54.840 0.205 0.000 0.747 299 L CB -0.836 41.307 42.059 0.140 0.000 0.896 299 L HN 0.293 nan 8.230 nan 0.000 0.432 303 R N 0.909 121.404 120.500 -0.007 0.000 2.066 303 R HA 0.067 4.397 4.340 -0.017 0.000 0.232 303 R C 1.609 177.816 176.300 -0.155 0.000 1.131 303 R CA 1.026 57.144 56.100 0.029 0.000 0.955 303 R CB -0.358 30.048 30.300 0.177 0.000 0.851 303 R HN 0.520 nan 8.270 nan 0.000 0.432 307 F N 2.032 121.823 119.950 -0.265 0.000 2.075 307 F HA 0.002 4.520 4.527 -0.016 0.000 0.297 307 F C 1.801 177.511 175.800 -0.150 0.000 1.113 307 F CA 2.362 60.232 58.000 -0.218 0.000 1.218 307 F CB -0.290 38.431 39.000 -0.466 0.000 0.984 307 F HN 0.173 nan 8.300 nan 0.000 0.472 308 L N -0.417 120.649 121.223 -0.261 0.000 2.127 308 L HA -0.274 4.056 4.340 -0.017 0.000 0.211 308 L C 2.298 179.101 176.870 -0.111 0.000 1.089 308 L CA 1.567 56.258 54.840 -0.247 0.000 0.757 308 L CB -1.014 40.953 42.059 -0.154 0.000 0.899 308 L HN 0.299 nan 8.230 nan 0.000 0.434 309 H N -1.186 117.768 119.070 -0.194 0.000 2.559 309 H HA -0.084 4.463 4.556 -0.015 0.000 0.273 309 H C 2.137 177.388 175.328 -0.129 0.000 1.000 309 H CA 1.034 57.020 56.048 -0.103 0.000 1.195 309 H CB 0.269 30.032 29.762 0.002 0.000 1.368 309 H HN 0.451 nan 8.280 nan 0.000 0.592 310 T N -1.228 113.254 114.554 -0.119 0.000 3.081 310 T HA 0.080 4.420 4.350 -0.017 0.000 0.255 310 T C 0.819 175.404 174.700 -0.190 0.000 1.113 310 T CA -0.139 61.864 62.100 -0.161 0.000 1.082 310 T CB -0.128 68.611 68.868 -0.215 0.000 0.939 310 T HN 0.064 nan 8.240 nan 0.000 0.506 311 L N 1.723 122.809 121.223 -0.230 0.000 2.439 311 L HA 0.557 4.887 4.340 -0.017 0.000 0.269 311 L C 0.120 176.932 176.870 -0.098 0.000 1.179 311 L CA -0.443 54.289 54.840 -0.180 0.000 0.828 311 L CB 0.641 42.589 42.059 -0.184 0.000 1.106 311 L HN 0.216 nan 8.230 nan 0.000 0.467 312 E N 4.173 124.330 120.200 -0.071 0.000 2.244 312 E HA 0.429 4.769 4.350 -0.017 0.000 0.260 312 E C -2.337 174.245 176.600 -0.030 0.000 0.884 312 E CA -1.488 54.885 56.400 -0.045 0.000 0.777 312 E CB 1.179 30.858 29.700 -0.036 0.000 1.197 312 E HN 0.312 nan 8.360 nan 0.000 0.416 313 P HA 0.276 nan 4.420 nan 0.000 0.277 313 P C -0.237 177.041 177.300 -0.038 0.000 1.271 313 P CA -0.622 62.461 63.100 -0.029 0.000 0.795 313 P CB 0.695 32.384 31.700 -0.018 0.000 1.101 314 L N -0.054 121.146 121.223 -0.039 0.000 2.483 314 L HA 0.019 4.349 4.340 -0.017 0.000 0.275 314 L C 0.594 177.451 176.870 -0.023 0.000 1.220 314 L CA -0.592 54.228 54.840 -0.033 0.000 0.833 314 L CB -0.190 41.851 42.059 -0.030 0.000 1.102 314 L HN 0.235 nan 8.230 nan 0.000 0.490 315 I N 4.257 124.812 120.570 -0.025 0.000 2.587 315 I HA 0.052 4.212 4.170 -0.017 0.000 0.284 315 I C -1.674 174.442 176.117 -0.002 0.000 1.134 315 I CA -1.796 59.484 61.300 -0.034 0.000 1.410 315 I CB -0.361 37.589 38.000 -0.084 0.000 1.392 315 I HN 0.341 nan 8.210 nan 0.000 0.545 316 P HA 0.224 nan 4.420 nan 0.000 0.274 316 P C -0.206 177.083 177.300 -0.017 0.000 1.231 316 P CA -0.493 62.602 63.100 -0.008 0.000 0.790 316 P CB 0.508 32.200 31.700 -0.014 0.000 0.951 317 R N -1.637 118.861 120.500 -0.004 0.000 3.770 317 R HA -0.196 4.134 4.340 -0.017 0.000 0.305 317 R C 0.536 176.840 176.300 0.006 0.000 1.184 317 R CA 0.566 56.655 56.100 -0.019 0.000 0.823 317 R CB -2.679 27.582 30.300 -0.065 0.000 1.285 317 R HN 0.709 nan 8.270 nan 0.000 0.499 318 H N 0.191 119.228 119.070 -0.055 0.000 2.652 318 H HA 0.535 5.081 4.556 -0.016 0.000 0.298 318 H C -0.512 174.816 175.328 -0.001 0.000 1.076 318 H CA 0.176 56.195 56.048 -0.048 0.000 1.360 318 H CB 0.792 30.528 29.762 -0.044 0.000 1.421 318 H HN 0.333 nan 8.280 nan 0.000 0.464 319 A N 6.147 128.749 122.820 -0.362 0.000 2.288 319 A HA 0.318 4.628 4.320 -0.017 0.000 0.320 319 A C -0.932 176.407 177.584 -0.409 0.000 1.217 319 A CA -0.813 51.052 52.037 -0.287 0.000 0.840 319 A CB 0.975 19.920 19.000 -0.092 0.000 1.179 319 A HN 0.639 nan 8.150 nan 0.000 0.504 320 L N 3.686 124.733 121.223 -0.293 0.000 2.276 320 L HA 0.632 4.962 4.340 -0.017 0.000 0.286 320 L C -0.294 176.517 176.870 -0.099 0.000 1.061 320 L CA 0.219 54.963 54.840 -0.160 0.000 0.807 320 L CB 0.314 42.376 42.059 0.005 0.000 1.177 320 L HN 0.942 nan 8.230 nan 0.000 0.429 321 N N 0.342 118.894 118.700 -0.247 0.000 3.116 321 N HA 0.259 4.989 4.740 -0.017 0.000 0.244 321 N C 0.004 175.201 175.510 -0.522 0.000 1.485 321 N CA -0.238 52.409 53.050 -0.673 0.000 0.884 321 N CB 0.465 38.305 38.487 -1.078 0.000 1.415 321 N HN 0.255 nan 8.380 nan 0.000 0.524 322 S N -0.961 114.368 115.700 -0.618 0.000 2.481 322 S HA -0.022 4.438 4.470 -0.017 0.000 0.231 322 S C 1.194 175.723 174.600 -0.118 0.000 0.996 322 S CA 0.325 58.428 58.200 -0.162 0.000 0.942 322 S CB -0.379 62.904 63.200 0.138 0.000 0.768 322 S HN 0.546 nan 8.310 nan 0.000 0.520 323 R N 1.471 121.815 120.500 -0.260 0.000 2.236 323 R HA 0.085 4.415 4.340 -0.017 0.000 0.208 323 R C 1.510 177.717 176.300 -0.156 0.000 1.036 323 R CA 1.117 57.096 56.100 -0.202 0.000 1.001 323 R CB -0.158 29.958 30.300 -0.307 0.000 0.896 323 R HN 0.650 nan 8.270 nan 0.000 0.464 324 S N -0.823 114.778 115.700 -0.164 0.000 2.574 324 S HA 0.251 4.711 4.470 -0.017 0.000 0.242 324 S C 0.299 174.866 174.600 -0.055 0.000 0.982 324 S CA -0.645 57.502 58.200 -0.089 0.000 0.977 324 S CB 0.357 63.517 63.200 -0.067 0.000 0.814 324 S HN -0.144 nan 8.310 nan 0.000 0.464 328 D N 4.281 124.726 120.400 0.075 0.000 2.414 328 D HA 0.151 4.781 4.640 -0.017 0.000 0.251 328 D C 1.443 177.894 176.300 0.251 0.000 1.252 328 D CA -0.057 54.008 54.000 0.108 0.000 0.999 328 D CB 1.362 42.198 40.800 0.059 0.000 1.093 328 D HN 0.680 nan 8.370 nan 0.000 0.515 329 E N 0.089 120.406 120.200 0.196 0.000 2.130 329 E HA -0.198 4.142 4.350 -0.017 0.000 0.196 329 E C 0.128 176.897 176.600 0.280 0.000 0.998 329 E CA 0.928 57.483 56.400 0.258 0.000 0.806 329 E CB -0.179 29.588 29.700 0.112 0.000 0.738 329 E HN 0.459 nan 8.360 nan 0.000 0.459 333 A N 3.305 126.185 122.820 0.100 0.000 2.331 333 A HA 0.845 5.155 4.320 -0.017 0.000 0.283 333 A C 0.045 177.626 177.584 -0.005 0.000 1.142 333 A CA -0.481 51.532 52.037 -0.039 0.000 0.812 333 A CB 0.462 19.425 19.000 -0.061 0.000 1.074 333 A HN 0.730 nan 8.150 nan 0.000 0.497 334 R N 2.033 122.509 120.500 -0.041 0.000 2.574 334 R HA 0.363 4.693 4.340 -0.017 0.000 0.288 334 R C -1.138 175.138 176.300 -0.041 0.000 1.004 334 R CA -0.909 55.177 56.100 -0.023 0.000 0.895 334 R CB 1.604 31.894 30.300 -0.017 0.000 1.191 334 R HN 0.583 nan 8.270 nan 0.000 0.444 335 I N 2.070 122.615 120.570 -0.042 0.000 2.598 335 I HA 0.021 4.181 4.170 -0.017 0.000 0.284 335 I C 1.154 177.236 176.117 -0.059 0.000 1.140 335 I CA 0.508 61.783 61.300 -0.040 0.000 1.420 335 I CB 0.728 38.690 38.000 -0.062 0.000 1.387 335 I HN 0.576 nan 8.210 nan 0.000 0.553 339 D N 0.806 121.209 120.400 0.005 0.000 2.325 339 D HA 0.225 4.855 4.640 -0.017 0.000 0.225 339 D C 0.253 176.548 176.300 -0.008 0.000 1.096 339 D CA 0.475 54.478 54.000 0.005 0.000 0.844 339 D CB 0.637 41.435 40.800 -0.004 0.000 0.925 339 D HN 0.254 nan 8.370 nan 0.000 0.513 340 V N 1.301 121.172 119.914 -0.072 0.000 2.686 340 V HA 0.050 4.160 4.120 -0.017 0.000 0.295 340 V C 0.807 176.719 176.094 -0.303 0.000 1.055 340 V CA -0.302 61.912 62.300 -0.144 0.000 1.050 340 V CB 1.383 33.065 31.823 -0.235 0.000 0.984 340 V HN -0.138 nan 8.190 nan 0.000 0.482 341 K N 2.986 123.246 120.400 -0.233 0.000 2.144 341 K HA 0.474 4.784 4.320 -0.017 0.000 0.270 341 K C -0.791 175.549 176.600 -0.432 0.000 1.005 341 K CA -0.196 55.961 56.287 -0.216 0.000 0.932 341 K CB 0.759 33.220 32.500 -0.065 0.000 1.021 341 K HN 0.394 nan 8.250 nan 0.000 0.462 342 F N 0.100 119.926 119.950 -0.207 0.000 2.380 342 F HA 0.015 4.532 4.527 -0.016 0.000 0.321 342 F C 1.948 177.492 175.800 -0.428 0.000 1.103 342 F CA -0.107 57.656 58.000 -0.395 0.000 1.067 342 F CB 1.161 39.676 39.000 -0.809 0.000 1.265 342 F HN 0.641 nan 8.300 nan 0.000 0.517 343 S N 0.878 116.520 115.700 -0.097 0.000 2.419 343 S HA -0.263 4.197 4.470 -0.017 0.000 0.235 343 S C 1.421 176.039 174.600 0.030 0.000 1.019 343 S CA 1.480 59.680 58.200 -0.000 0.000 0.982 343 S CB -1.054 62.213 63.200 0.111 0.000 0.789 343 S HN 0.630 nan 8.310 nan 0.000 0.490 344 F N 2.047 122.149 119.950 0.254 0.000 2.765 344 F HA 0.376 4.894 4.527 -0.016 0.000 0.302 344 F C 0.723 176.647 175.800 0.207 0.000 1.111 344 F CA -1.097 57.027 58.000 0.207 0.000 1.359 344 F CB -0.854 38.284 39.000 0.230 0.000 1.097 344 F HN 0.267 nan 8.300 nan 0.000 0.577 345 Q N 1.520 121.338 119.800 0.030 0.000 2.430 345 Q HA 0.373 4.702 4.340 -0.017 0.000 0.245 345 Q C 0.282 176.367 176.000 0.141 0.000 1.021 345 Q CA -0.236 55.666 55.803 0.165 0.000 0.867 345 Q CB 1.159 29.991 28.738 0.158 0.000 1.210 345 Q HN 0.371 nan 8.270 nan 0.000 0.487 346 S N 1.900 117.704 115.700 0.174 0.000 3.436 346 S HA -0.123 4.336 4.470 -0.017 0.000 0.393 346 S C -1.693 172.970 174.600 0.106 0.000 0.914 346 S CA 0.310 58.602 58.200 0.154 0.000 1.317 346 S CB -0.908 62.423 63.200 0.219 0.000 0.920 346 S HN 0.807 nan 8.310 nan 0.000 0.564 347 P HA 0.193 nan 4.420 nan 0.000 0.231 347 P C 1.421 178.738 177.300 0.028 0.000 1.168 347 P CA 1.321 64.451 63.100 0.050 0.000 0.779 347 P CB -0.512 31.216 31.700 0.047 0.000 0.844 348 G N -0.695 108.120 108.800 0.025 0.000 3.141 348 G HA2 0.099 4.049 3.960 -0.017 0.000 0.218 348 G HA3 0.099 4.049 3.960 -0.017 0.000 0.218 348 G C 0.718 175.595 174.900 -0.039 0.000 1.170 348 G CA -0.172 44.925 45.100 -0.005 0.000 0.769 348 G HN 0.207 nan 8.290 nan 0.000 0.546 352 A N 0.849 123.819 122.820 0.249 0.000 3.308 352 A HA 0.463 4.773 4.320 -0.017 0.000 0.275 352 A C -2.012 175.820 177.584 0.413 0.000 0.950 352 A CA -0.782 51.471 52.037 0.360 0.000 0.987 352 A CB 0.057 19.184 19.000 0.212 0.000 1.146 352 A HN 0.011 nan 8.150 nan 0.000 0.488 353 P HA -0.117 nan 4.420 nan 0.000 0.223 353 P C 1.482 178.908 177.300 0.211 0.000 1.151 353 P CA 1.486 64.691 63.100 0.176 0.000 0.787 353 P CB 0.196 31.929 31.700 0.055 0.000 0.788 354 A N -0.659 122.295 122.820 0.224 0.000 2.076 354 A HA -0.128 4.182 4.320 -0.017 0.000 0.220 354 A C 1.942 179.500 177.584 -0.043 0.000 1.160 354 A CA 0.900 52.959 52.037 0.036 0.000 0.653 354 A CB -1.499 17.305 19.000 -0.327 0.000 0.801 354 A HN 0.286 nan 8.150 nan 0.000 0.455 355 W N -0.533 120.889 121.300 0.204 0.000 3.278 355 W HA 0.276 4.925 4.660 -0.019 0.000 0.308 355 W C -0.257 176.435 176.519 0.289 0.000 1.253 355 W CA -0.250 57.234 57.345 0.231 0.000 1.759 355 W CB 0.056 29.615 29.460 0.166 0.000 1.093 355 W HN -0.081 nan 8.180 nan 0.000 0.648 356 V N 1.422 121.553 119.914 0.361 0.000 2.509 356 V HA 0.436 4.546 4.120 -0.017 0.000 0.284 356 V C 0.741 176.783 176.094 -0.087 0.000 1.047 356 V CA -0.902 61.505 62.300 0.179 0.000 0.952 356 V CB 0.855 32.735 31.823 0.094 0.000 0.988 356 V HN -0.019 nan 8.190 nan 0.000 0.469 357 A N 6.425 129.095 122.820 -0.251 0.000 2.520 357 A HA 0.291 4.601 4.320 -0.017 0.000 0.235 357 A C -1.318 175.858 177.584 -0.680 0.000 1.065 357 A CA -0.573 50.965 52.037 -0.832 0.000 0.764 357 A CB -0.253 18.548 19.000 -0.333 0.000 1.002 357 A HN 0.748 nan 8.150 nan 0.000 0.502 358 P HA -0.212 nan 4.420 nan 0.000 0.215 358 P C 1.437 178.551 177.300 -0.309 0.000 1.153 358 P CA 1.613 64.409 63.100 -0.507 0.000 0.853 358 P CB 0.105 31.496 31.700 -0.514 0.000 0.788 359 E N 0.307 120.334 120.200 -0.287 0.000 2.153 359 E HA -0.157 4.183 4.350 -0.017 0.000 0.194 359 E C 1.736 178.257 176.600 -0.132 0.000 0.988 359 E CA 1.773 58.071 56.400 -0.169 0.000 0.811 359 E CB -1.192 28.431 29.700 -0.129 0.000 0.746 359 E HN 0.170 nan 8.360 nan 0.000 0.466 360 A N 1.250 123.984 122.820 -0.144 0.000 2.119 360 A HA 0.130 4.440 4.320 -0.017 0.000 0.216 360 A C 2.347 179.881 177.584 -0.083 0.000 1.152 360 A CA 0.263 52.246 52.037 -0.090 0.000 0.708 360 A CB -0.468 18.494 19.000 -0.062 0.000 0.805 360 A HN 0.233 nan 8.150 nan 0.000 0.460 361 L N -1.362 119.792 121.223 -0.115 0.000 2.291 361 L HA -0.141 4.189 4.340 -0.017 0.000 0.214 361 L C 2.313 179.134 176.870 -0.082 0.000 1.120 361 L CA 1.130 55.912 54.840 -0.096 0.000 0.799 361 L CB -0.192 41.795 42.059 -0.121 0.000 0.925 361 L HN 0.514 nan 8.230 nan 0.000 0.446 362 Q N -1.371 118.379 119.800 -0.083 0.000 2.313 362 Q HA 0.188 4.518 4.340 -0.017 0.000 0.263 362 Q C 0.025 175.991 176.000 -0.056 0.000 0.820 362 Q CA 0.041 55.801 55.803 -0.070 0.000 0.974 362 Q CB 1.021 29.713 28.738 -0.078 0.000 1.156 362 Q HN 0.274 nan 8.270 nan 0.000 0.517 363 K N 1.271 121.638 120.400 -0.055 0.000 2.207 363 K HA 0.348 4.658 4.320 -0.017 0.000 0.255 363 K C -0.484 176.096 176.600 -0.034 0.000 0.941 363 K CA -0.867 55.394 56.287 -0.042 0.000 0.825 363 K CB 1.551 34.025 32.500 -0.043 0.000 1.119 363 K HN -0.212 nan 8.250 nan 0.000 0.430 364 K N 2.079 122.464 120.400 -0.025 0.000 2.527 364 K HA -0.038 4.272 4.320 -0.017 0.000 0.278 364 K C -1.874 174.716 176.600 -0.017 0.000 0.981 364 K CA -0.944 55.332 56.287 -0.018 0.000 1.009 364 K CB 0.100 32.593 32.500 -0.013 0.000 0.895 364 K HN 0.316 nan 8.250 nan 0.000 0.493 365 P HA -0.199 nan 4.420 nan 0.000 0.216 365 P C 0.493 177.787 177.300 -0.011 0.000 1.154 365 P CA 1.523 64.617 63.100 -0.010 0.000 0.865 365 P CB 0.238 31.935 31.700 -0.005 0.000 0.789 366 E N -0.855 119.340 120.200 -0.009 0.000 2.265 366 E HA -0.132 4.208 4.350 -0.017 0.000 0.196 366 E C 0.985 177.578 176.600 -0.012 0.000 0.996 366 E CA 0.970 57.365 56.400 -0.010 0.000 0.832 366 E CB -0.702 28.994 29.700 -0.006 0.000 0.756 366 E HN 0.350 nan 8.360 nan 0.000 0.491 367 D N 0.103 120.494 120.400 -0.015 0.000 2.368 367 D HA 0.037 4.666 4.640 -0.017 0.000 0.218 367 D C 0.030 176.318 176.300 -0.020 0.000 1.112 367 D CA 0.379 54.369 54.000 -0.017 0.000 0.834 367 D CB 0.413 41.202 40.800 -0.018 0.000 0.953 367 D HN 0.192 nan 8.370 nan 0.000 0.505 368 T N -2.012 112.530 114.554 -0.019 0.000 2.907 368 T HA 0.253 4.593 4.350 -0.017 0.000 0.292 368 T C -0.228 174.462 174.700 -0.016 0.000 1.043 368 T CA -0.999 61.089 62.100 -0.020 0.000 1.003 368 T CB 2.348 71.202 68.868 -0.023 0.000 1.084 368 T HN -0.238 nan 8.240 nan 0.000 0.483 369 N N 1.275 119.967 118.700 -0.013 0.000 2.402 369 N HA 0.149 4.879 4.740 -0.017 0.000 0.252 369 N C 1.065 176.571 175.510 -0.007 0.000 1.118 369 N CA -0.269 52.773 53.050 -0.014 0.000 0.945 369 N CB 0.650 39.132 38.487 -0.008 0.000 1.147 369 N HN 0.599 nan 8.380 nan 0.000 0.495 370 R N 2.692 123.179 120.500 -0.022 0.000 2.115 370 R HA -0.007 4.322 4.340 -0.017 0.000 0.230 370 R C 1.696 177.998 176.300 0.004 0.000 1.111 370 R CA 1.104 57.200 56.100 -0.006 0.000 0.976 370 R CB 0.214 30.504 30.300 -0.018 0.000 0.870 370 R HN 0.543 nan 8.270 nan 0.000 0.445 371 R N -0.381 120.061 120.500 -0.097 0.000 2.075 371 R HA -0.053 4.277 4.340 -0.017 0.000 0.232 371 R C 2.451 178.844 176.300 0.154 0.000 1.126 371 R CA 1.406 57.416 56.100 -0.150 0.000 0.963 371 R CB -0.293 29.800 30.300 -0.345 0.000 0.858 371 R HN 0.070 nan 8.270 nan 0.000 0.435 372 S N 0.436 116.185 115.700 0.081 0.000 2.383 372 S HA -0.104 4.356 4.470 -0.017 0.000 0.227 372 S C 2.036 176.733 174.600 0.162 0.000 1.026 372 S CA 1.104 59.366 58.200 0.103 0.000 0.981 372 S CB -0.092 63.145 63.200 0.061 0.000 0.818 372 S HN 0.437 nan 8.310 nan 0.000 0.472 373 A N 1.384 124.289 122.820 0.141 0.000 1.908 373 A HA -0.032 4.277 4.320 -0.017 0.000 0.218 373 A C 1.116 178.865 177.584 0.275 0.000 1.181 373 A CA 1.225 53.360 52.037 0.163 0.000 0.627 373 A CB -0.692 18.360 19.000 0.086 0.000 0.818 373 A HN 0.523 nan 8.150 nan 0.000 0.445 377 S N 1.743 117.756 115.700 0.522 0.000 2.382 377 S HA -0.181 4.279 4.470 -0.017 0.000 0.228 377 S C 1.303 176.149 174.600 0.410 0.000 1.027 377 S CA 1.901 60.394 58.200 0.488 0.000 0.991 377 S CB -0.847 62.614 63.200 0.434 0.000 0.823 377 S HN 0.280 nan 8.310 nan 0.000 0.469 378 F N 2.573 122.691 119.950 0.281 0.000 2.146 378 F HA -0.035 4.481 4.527 -0.018 0.000 0.298 378 F C 2.346 178.215 175.800 0.114 0.000 1.096 378 F CA 0.797 58.947 58.000 0.251 0.000 1.275 378 F CB -0.692 38.514 39.000 0.343 0.000 1.008 378 F HN 0.174 nan 8.300 nan 0.000 0.480 379 A N -0.275 122.581 122.820 0.061 0.000 1.908 379 A HA -0.160 4.150 4.320 -0.017 0.000 0.218 379 A C 2.291 179.759 177.584 -0.193 0.000 1.181 379 A CA 2.064 54.009 52.037 -0.153 0.000 0.627 379 A CB -1.375 17.433 19.000 -0.319 0.000 0.818 379 A HN 0.264 nan 8.150 nan 0.000 0.445 380 V N -0.155 119.654 119.914 -0.174 0.000 2.427 380 V HA -0.220 3.890 4.120 -0.017 0.000 0.248 380 V C 2.521 178.661 176.094 0.075 0.000 1.051 380 V CA 1.763 63.984 62.300 -0.131 0.000 1.048 380 V CB -0.709 31.002 31.823 -0.187 0.000 0.666 380 V HN 0.561 nan 8.190 nan 0.000 0.456 381 L N -0.760 120.541 121.223 0.130 0.000 2.046 381 L HA -0.187 4.143 4.340 -0.017 0.000 0.208 381 L C 2.404 179.239 176.870 -0.058 0.000 1.077 381 L CA 1.462 56.368 54.840 0.110 0.000 0.747 381 L CB -0.486 41.565 42.059 -0.013 0.000 0.896 381 L HN 0.297 nan 8.230 nan 0.000 0.432 382 L N -1.670 119.414 121.223 -0.233 0.000 2.042 382 L HA -0.279 4.051 4.340 -0.017 0.000 0.210 382 L C 2.432 179.273 176.870 -0.049 0.000 1.076 382 L CA 1.756 56.482 54.840 -0.190 0.000 0.749 382 L CB -0.641 41.291 42.059 -0.212 0.000 0.893 382 L HN 0.429 nan 8.230 nan 0.000 0.432 383 W N 1.190 122.382 121.300 -0.180 0.000 2.335 383 W HA -0.258 4.394 4.660 -0.013 0.000 0.311 383 W C 2.597 179.046 176.519 -0.116 0.000 1.213 383 W CA 1.990 59.237 57.345 -0.164 0.000 1.274 383 W CB 0.004 29.328 29.460 -0.226 0.000 1.148 383 W HN 0.130 nan 8.180 nan 0.000 0.498 384 E N -0.055 120.284 120.200 0.231 0.000 2.106 384 E HA -0.233 4.107 4.350 -0.017 0.000 0.192 384 E C 2.164 178.748 176.600 -0.027 0.000 0.984 384 E CA 1.547 58.050 56.400 0.172 0.000 0.806 384 E CB -0.429 29.497 29.700 0.376 0.000 0.750 384 E HN 0.359 nan 8.360 nan 0.000 0.458 385 L N -0.072 121.128 121.223 -0.037 0.000 2.217 385 L HA -0.119 4.211 4.340 -0.017 0.000 0.211 385 L C 2.280 179.071 176.870 -0.132 0.000 1.107 385 L CA 0.356 55.159 54.840 -0.062 0.000 0.783 385 L CB -0.001 42.041 42.059 -0.029 0.000 0.919 385 L HN 0.089 nan 8.230 nan 0.000 0.442 386 V N -0.655 119.138 119.914 -0.202 0.000 2.446 386 V HA -0.183 3.927 4.120 -0.017 0.000 0.244 386 V C 2.594 178.490 176.094 -0.331 0.000 1.039 386 V CA 2.154 64.307 62.300 -0.246 0.000 1.045 386 V CB -0.426 31.242 31.823 -0.259 0.000 0.681 386 V HN 0.631 nan 8.190 nan 0.000 0.459 387 T N -3.462 110.776 114.554 -0.527 0.000 3.054 387 T HA -0.025 4.315 4.350 -0.017 0.000 0.259 387 T C 1.044 175.547 174.700 -0.327 0.000 1.092 387 T CA -0.067 61.698 62.100 -0.559 0.000 1.121 387 T CB -0.018 68.201 68.868 -1.082 0.000 0.912 387 T HN 0.277 nan 8.240 nan 0.000 0.489 388 R N 1.451 121.815 120.500 -0.226 0.000 3.416 388 R HA -0.107 4.223 4.340 -0.017 0.000 0.263 388 R C -0.819 175.491 176.300 0.016 0.000 1.053 388 R CA 0.615 56.662 56.100 -0.088 0.000 0.705 388 R CB -2.726 27.516 30.300 -0.098 0.000 1.124 388 R HN 0.741 nan 8.270 nan 0.000 0.444 389 E N -0.921 119.280 120.200 0.001 0.000 2.317 389 E HA 0.430 4.770 4.350 -0.017 0.000 0.270 389 E C -0.390 176.257 176.600 0.079 0.000 0.885 389 E CA -1.075 55.333 56.400 0.012 0.000 0.760 389 E CB 2.507 32.174 29.700 -0.056 0.000 1.227 389 E HN -0.095 nan 8.360 nan 0.000 0.434 390 V N 4.137 123.927 119.914 -0.207 0.000 2.521 390 V HA 0.103 4.213 4.120 -0.017 0.000 0.286 390 V C -1.944 174.150 176.094 0.000 0.000 1.034 390 V CA -1.210 60.984 62.300 -0.177 0.000 1.045 390 V CB 0.129 31.831 31.823 -0.201 0.000 0.974 390 V HN 0.560 nan 8.190 nan 0.000 0.480 391 P HA 0.107 nan 4.420 nan 0.000 0.267 391 P C -0.186 176.766 177.300 -0.580 0.000 1.209 391 P CA 0.072 62.717 63.100 -0.758 0.000 0.763 391 P CB 0.036 31.001 31.700 -1.226 0.000 0.816 392 F N 0.566 120.367 119.950 -0.248 0.000 3.091 392 F HA -0.244 4.273 4.527 -0.017 0.000 0.288 392 F C 1.654 177.414 175.800 -0.067 0.000 0.907 392 F CA 0.604 58.513 58.000 -0.151 0.000 1.028 392 F CB -2.736 36.152 39.000 -0.186 0.000 1.022 392 F HN 0.438 nan 8.300 nan 0.000 0.665 393 A N 0.267 123.137 122.820 0.082 0.000 2.070 393 A HA -0.185 4.125 4.320 -0.017 0.000 0.220 393 A C 2.077 179.712 177.584 0.085 0.000 1.159 393 A CA 1.711 53.795 52.037 0.079 0.000 0.656 393 A CB -0.405 18.623 19.000 0.046 0.000 0.800 393 A HN 0.595 nan 8.150 nan 0.000 0.453 394 D N -0.788 119.665 120.400 0.088 0.000 2.340 394 D HA 0.099 4.729 4.640 -0.017 0.000 0.220 394 D C 0.441 176.775 176.300 0.057 0.000 1.039 394 D CA 0.136 54.176 54.000 0.067 0.000 0.866 394 D CB -0.156 40.682 40.800 0.064 0.000 0.913 394 D HN 0.420 nan 8.370 nan 0.000 0.523 395 L N 1.089 122.354 121.223 0.069 0.000 2.334 395 L HA 0.299 4.629 4.340 -0.017 0.000 0.273 395 L C 0.620 177.511 176.870 0.036 0.000 1.013 395 L CA -1.073 53.785 54.840 0.032 0.000 0.816 395 L CB 1.996 44.050 42.059 -0.009 0.000 1.278 395 L HN -0.087 nan 8.230 nan 0.000 0.431 396 S N 0.794 116.501 115.700 0.012 0.000 2.603 396 S HA 0.257 4.717 4.470 -0.017 0.000 0.268 396 S C 0.231 174.830 174.600 -0.001 0.000 1.317 396 S CA -0.873 57.335 58.200 0.014 0.000 1.012 396 S CB 0.704 63.903 63.200 -0.003 0.000 0.926 396 S HN 0.553 nan 8.310 nan 0.000 0.539 400 I N 2.345 122.819 120.570 -0.159 0.000 2.099 400 I HA -0.133 4.027 4.170 -0.017 0.000 0.239 400 I C 1.711 177.690 176.117 -0.230 0.000 1.066 400 I CA 1.608 62.752 61.300 -0.259 0.000 1.324 400 I CB -0.512 37.393 38.000 -0.157 0.000 1.037 400 I HN 0.075 nan 8.210 nan 0.000 0.401 404 V N 2.037 121.808 119.914 -0.239 0.000 2.343 404 V HA -0.207 3.903 4.120 -0.017 0.000 0.247 404 V C 2.348 178.349 176.094 -0.154 0.000 1.051 404 V CA 2.525 64.707 62.300 -0.197 0.000 1.036 404 V CB -0.570 31.135 31.823 -0.196 0.000 0.654 404 V HN 0.457 nan 8.190 nan 0.000 0.451 405 A N -0.524 122.207 122.820 -0.148 0.000 1.873 405 A HA -0.029 4.281 4.320 -0.017 0.000 0.215 405 A C 2.123 179.645 177.584 -0.105 0.000 1.186 405 A CA 1.640 53.599 52.037 -0.129 0.000 0.616 405 A CB -0.298 18.633 19.000 -0.116 0.000 0.823 405 A HN 0.501 nan 8.150 nan 0.000 0.442 406 L N -2.268 118.897 121.223 -0.097 0.000 2.575 406 L HA 0.203 4.533 4.340 -0.017 0.000 0.228 406 L C 1.638 178.466 176.870 -0.070 0.000 1.075 406 L CA 0.458 55.251 54.840 -0.077 0.000 0.867 406 L CB 0.129 42.145 42.059 -0.071 0.000 1.097 406 L HN 0.343 nan 8.230 nan 0.000 0.485 407 E N -0.073 120.078 120.200 -0.081 0.000 2.562 407 E HA 0.166 4.506 4.350 -0.017 0.000 0.214 407 E C 0.822 177.385 176.600 -0.062 0.000 0.979 407 E CA 0.274 56.632 56.400 -0.070 0.000 1.002 407 E CB 0.912 30.565 29.700 -0.079 0.000 1.048 407 E HN 0.345 nan 8.360 nan 0.000 0.488 408 G N 2.378 111.139 108.800 -0.065 0.000 2.273 408 G HA2 -0.289 3.660 3.960 -0.017 0.000 0.280 408 G HA3 -0.289 3.660 3.960 -0.017 0.000 0.280 408 G C -0.011 174.868 174.900 -0.035 0.000 1.047 408 G CA 0.355 45.431 45.100 -0.040 0.000 0.869 408 G HN 0.220 nan 8.290 nan 0.000 0.502 409 L N 0.534 121.702 121.223 -0.091 0.000 2.455 409 L HA 0.684 5.014 4.340 -0.017 0.000 0.272 409 L C 0.436 177.298 176.870 -0.013 0.000 1.174 409 L CA -0.126 54.643 54.840 -0.119 0.000 0.869 409 L CB 0.388 42.253 42.059 -0.324 0.000 1.130 409 L HN 0.287 nan 8.230 nan 0.000 0.474 410 R N 3.934 124.508 120.500 0.124 0.000 2.740 410 R HA 0.538 4.868 4.340 -0.017 0.000 0.273 410 R C -2.598 173.810 176.300 0.180 0.000 0.998 410 R CA -2.016 54.223 56.100 0.232 0.000 0.900 410 R CB 0.832 31.220 30.300 0.146 0.000 1.223 410 R HN 0.418 nan 8.270 nan 0.000 0.466 411 P HA 0.101 nan 4.420 nan 0.000 0.268 411 P C -0.529 176.655 177.300 -0.194 0.000 1.205 411 P CA 0.112 62.838 63.100 -0.623 0.000 0.771 411 P CB 0.388 31.196 31.700 -1.488 0.000 0.858 412 T N 3.819 118.382 114.554 0.015 0.000 2.752 412 T HA 0.161 4.501 4.350 -0.017 0.000 0.295 412 T C 0.780 175.667 174.700 0.311 0.000 0.923 412 T CA -0.196 62.002 62.100 0.164 0.000 1.112 412 T CB -0.330 68.636 68.868 0.164 0.000 0.884 412 T HN 0.274 nan 8.240 nan 0.000 0.525 413 I N 6.566 127.242 120.570 0.177 0.000 2.919 413 I HA 0.043 4.203 4.170 -0.017 0.000 0.299 413 I C -1.852 174.319 176.117 0.089 0.000 1.221 413 I CA -1.291 60.096 61.300 0.144 0.000 1.424 413 I CB 0.411 38.448 38.000 0.063 0.000 1.358 413 I HN 0.444 nan 8.210 nan 0.000 0.551 414 P HA 0.198 nan 4.420 nan 0.000 0.271 414 P C -2.490 174.785 177.300 -0.042 0.000 1.216 414 P CA -0.956 62.107 63.100 -0.062 0.000 0.776 414 P CB -0.181 31.395 31.700 -0.206 0.000 0.881 415 P HA 0.118 nan 4.420 nan 0.000 0.271 415 P C 0.518 177.793 177.300 -0.041 0.000 1.216 415 P CA 0.297 63.380 63.100 -0.029 0.000 0.776 415 P CB 0.389 32.075 31.700 -0.023 0.000 0.881 416 G N 2.382 111.164 108.800 -0.030 0.000 2.225 416 G HA2 -0.197 3.753 3.960 -0.017 0.000 0.264 416 G HA3 -0.197 3.753 3.960 -0.017 0.000 0.264 416 G C 0.031 174.909 174.900 -0.036 0.000 1.060 416 G CA 0.297 45.379 45.100 -0.030 0.000 0.833 416 G HN 0.789 nan 8.290 nan 0.000 0.498 417 I N -2.143 118.406 120.570 -0.035 0.000 2.863 417 I HA 0.856 5.016 4.170 -0.017 0.000 0.311 417 I C 0.755 176.864 176.117 -0.014 0.000 1.026 417 I CA -0.622 60.657 61.300 -0.035 0.000 1.077 417 I CB 1.886 39.854 38.000 -0.053 0.000 1.262 417 I HN 0.404 nan 8.210 nan 0.000 0.461 418 S N 3.016 118.715 115.700 -0.002 0.000 2.560 418 S HA 0.215 4.675 4.470 -0.017 0.000 0.284 418 S C -1.413 173.207 174.600 0.032 0.000 1.327 418 S CA -0.665 57.548 58.200 0.022 0.000 1.055 418 S CB 0.305 63.531 63.200 0.044 0.000 0.868 418 S HN 0.676 nan 8.310 nan 0.000 0.506 419 P HA -0.222 nan 4.420 nan 0.000 0.217 419 P C 1.154 178.494 177.300 0.065 0.000 1.151 419 P CA 1.919 65.045 63.100 0.044 0.000 0.849 419 P CB -0.202 31.527 31.700 0.049 0.000 0.787 420 H N -0.409 118.658 119.070 -0.005 0.000 2.395 420 H HA -0.022 4.525 4.556 -0.016 0.000 0.299 420 H C 1.752 177.081 175.328 0.001 0.000 1.070 420 H CA 1.138 57.186 56.048 -0.000 0.000 1.356 420 H CB -0.564 29.198 29.762 0.001 0.000 1.401 420 H HN -0.196 nan 8.280 nan 0.000 0.524 421 V N -0.696 119.218 119.914 0.001 0.000 2.453 421 V HA -0.203 3.907 4.120 -0.017 0.000 0.247 421 V C 2.580 178.631 176.094 -0.070 0.000 1.048 421 V CA 1.735 64.003 62.300 -0.052 0.000 1.049 421 V CB -0.632 31.182 31.823 -0.015 0.000 0.672 421 V HN 0.440 nan 8.190 nan 0.000 0.457 422 S N -0.345 115.329 115.700 -0.044 0.000 2.348 422 S HA -0.280 4.180 4.470 -0.017 0.000 0.221 422 S C 2.154 176.722 174.600 -0.053 0.000 1.033 422 S CA 2.240 60.417 58.200 -0.038 0.000 1.010 422 S CB -0.255 62.935 63.200 -0.017 0.000 0.891 422 S HN 0.610 nan 8.310 nan 0.000 0.442 423 K N 0.110 120.470 120.400 -0.068 0.000 2.032 423 K HA -0.110 4.200 4.320 -0.017 0.000 0.209 423 K C 1.158 177.696 176.600 -0.102 0.000 1.048 423 K CA 0.857 57.099 56.287 -0.075 0.000 0.927 423 K CB -0.426 32.031 32.500 -0.073 0.000 0.712 423 K HN 0.333 nan 8.250 nan 0.000 0.441 427 I N 2.665 123.206 120.570 -0.047 0.000 2.163 427 I HA -0.230 3.930 4.170 -0.017 0.000 0.243 427 I C 1.472 177.567 176.117 -0.036 0.000 1.085 427 I CA 1.322 62.602 61.300 -0.034 0.000 1.347 427 I CB -0.377 37.600 38.000 -0.038 0.000 1.044 427 I HN 0.258 nan 8.210 nan 0.000 0.408 431 E N 0.265 120.596 120.200 0.218 0.000 2.153 431 E HA -0.120 4.220 4.350 -0.017 0.000 0.194 431 E C -0.165 176.504 176.600 0.115 0.000 0.988 431 E CA 1.076 57.599 56.400 0.204 0.000 0.811 431 E CB 0.021 29.795 29.700 0.123 0.000 0.746 431 E HN 0.494 nan 8.360 nan 0.000 0.466 432 D N 0.796 121.250 120.400 0.090 0.000 2.344 432 D HA 0.037 4.667 4.640 -0.017 0.000 0.253 432 D C -1.826 174.515 176.300 0.068 0.000 1.255 432 D CA -2.269 51.765 54.000 0.057 0.000 0.894 432 D CB 1.295 42.119 40.800 0.040 0.000 1.067 432 D HN -0.199 nan 8.370 nan 0.000 0.492 433 P HA -0.148 nan 4.420 nan 0.000 0.216 433 P C 0.869 178.198 177.300 0.048 0.000 1.150 433 P CA 1.338 64.476 63.100 0.063 0.000 0.843 433 P CB 0.189 31.907 31.700 0.030 0.000 0.787 434 A N -0.978 121.861 122.820 0.031 0.000 2.172 434 A HA -0.114 4.196 4.320 -0.017 0.000 0.216 434 A C 1.830 179.426 177.584 0.021 0.000 1.154 434 A CA 1.344 53.394 52.037 0.021 0.000 0.701 434 A CB -0.643 18.365 19.000 0.013 0.000 0.789 434 A HN 0.018 nan 8.150 nan 0.000 0.465 435 K N 0.026 120.443 120.400 0.028 0.000 2.374 435 K HA 0.163 4.473 4.320 -0.017 0.000 0.196 435 K C 0.210 176.822 176.600 0.019 0.000 1.023 435 K CA 0.032 56.333 56.287 0.022 0.000 1.103 435 K CB 0.171 32.686 32.500 0.025 0.000 0.848 435 K HN 0.468 nan 8.250 nan 0.000 0.528 436 R N 2.157 122.673 120.500 0.026 0.000 2.490 436 R HA 0.141 4.471 4.340 -0.017 0.000 0.280 436 R C -2.032 174.253 176.300 -0.025 0.000 1.077 436 R CA -1.389 54.717 56.100 0.011 0.000 1.065 436 R CB 0.035 30.359 30.300 0.041 0.000 1.003 436 R HN -0.004 nan 8.270 nan 0.000 0.470 437 P HA 0.045 nan 4.420 nan 0.000 0.272 437 P C -0.837 176.388 177.300 -0.125 0.000 1.240 437 P CA -0.132 62.921 63.100 -0.078 0.000 0.791 437 P CB 0.716 32.361 31.700 -0.092 0.000 0.978 438 K N 0.114 120.466 120.400 -0.080 0.000 2.126 438 K HA 0.204 4.514 4.320 -0.017 0.000 0.257 438 K C 1.232 177.755 176.600 -0.129 0.000 1.007 438 K CA -0.357 55.900 56.287 -0.051 0.000 0.928 438 K CB 0.182 32.709 32.500 0.044 0.000 1.013 438 K HN 0.261 nan 8.250 nan 0.000 0.473 439 F N 1.269 121.200 119.950 -0.032 0.000 2.161 439 F HA -0.212 4.305 4.527 -0.017 0.000 0.300 439 F C 1.369 177.111 175.800 -0.097 0.000 1.089 439 F CA 1.096 59.005 58.000 -0.152 0.000 1.282 439 F CB -0.395 38.461 39.000 -0.240 0.000 1.010 439 F HN 0.637 nan 8.300 nan 0.000 0.485 443 V N 3.468 123.402 119.914 0.034 0.000 2.231 443 V HA -0.126 3.984 4.120 -0.017 0.000 0.248 443 V C -0.025 176.109 176.094 0.067 0.000 1.054 443 V CA 3.263 65.599 62.300 0.061 0.000 1.015 443 V CB -1.883 29.980 31.823 0.068 0.000 0.638 443 V HN 0.385 nan 8.190 nan 0.000 0.444 444 P HA -0.149 nan 4.420 nan 0.000 0.218 444 P C 1.814 179.155 177.300 0.069 0.000 1.148 444 P CA 1.657 64.791 63.100 0.057 0.000 0.822 444 P CB -0.085 31.644 31.700 0.048 0.000 0.784 445 I N -0.858 119.760 120.570 0.079 0.000 2.226 445 I HA -0.221 3.939 4.170 -0.017 0.000 0.245 445 I C 2.553 178.753 176.117 0.137 0.000 1.100 445 I CA 1.341 62.712 61.300 0.118 0.000 1.374 445 I CB -0.624 37.435 38.000 0.098 0.000 1.057 445 I HN -0.134 nan 8.210 nan 0.000 0.413 446 L N 0.090 121.384 121.223 0.119 0.000 2.156 446 L HA -0.141 4.189 4.340 -0.017 0.000 0.208 446 L C 2.425 179.353 176.870 0.098 0.000 1.095 446 L CA 1.091 56.008 54.840 0.127 0.000 0.770 446 L CB -0.451 41.700 42.059 0.154 0.000 0.914 446 L HN 0.214 nan 8.230 nan 0.000 0.439 447 E N 0.185 120.433 120.200 0.081 0.000 2.077 447 E HA -0.143 4.197 4.350 -0.017 0.000 0.193 447 E C 0.782 177.410 176.600 0.046 0.000 0.989 447 E CA 0.890 57.326 56.400 0.059 0.000 0.800 447 E CB 0.133 29.863 29.700 0.051 0.000 0.746 447 E HN 0.419 nan 8.360 nan 0.000 0.452 451 D N 0.000 120.389 120.400 -0.018 0.000 6.856 451 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 451 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 451 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 451 D HN 0.000 nan 8.370 nan 0.000 0.683