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 1h1s_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.975 176.094 -0.199 0.000 1.182 175 V CA 0.000 62.307 62.300 0.012 0.000 1.235 175 V CB 0.000 31.859 31.823 0.060 0.000 1.184 176 P HA -0.153 nan 4.420 nan 0.000 0.225 176 P C 0.944 177.997 177.300 -0.410 0.000 1.138 176 P CA 1.543 64.031 63.100 -1.019 0.000 0.784 176 P CB 0.077 31.422 31.700 -0.591 0.000 0.753 177 D N -2.658 117.564 120.400 -0.295 0.000 2.348 177 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 177 D C 0.660 176.658 176.300 -0.504 0.000 0.970 177 D CA 1.154 54.911 54.000 -0.404 0.000 0.889 177 D CB 0.043 40.512 40.800 -0.551 0.000 0.912 177 D HN 0.382 nan 8.370 nan 0.000 0.524 178 Y N -1.303 119.027 120.300 0.051 0.000 2.563 178 Y HA 0.126 4.676 4.550 -0.000 0.000 0.250 178 Y C 1.534 177.552 175.900 0.197 0.000 1.126 178 Y CA -0.429 57.734 58.100 0.105 0.000 1.231 178 Y CB 0.012 38.528 38.460 0.092 0.000 1.288 178 Y HN -0.080 nan 8.280 nan 0.000 0.537 179 H N 0.364 119.517 119.070 0.139 0.000 2.352 179 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 179 H C 1.717 177.138 175.328 0.156 0.000 1.097 179 H CA 1.878 58.004 56.048 0.129 0.000 1.311 179 H CB 0.225 30.037 29.762 0.083 0.000 1.377 179 H HN 0.146 nan 8.280 nan 0.000 0.504 180 E N 0.192 120.546 120.200 0.257 0.000 2.158 180 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 180 E C 1.816 178.552 176.600 0.228 0.000 0.982 180 E CA 0.548 57.079 56.400 0.218 0.000 0.823 180 E CB -0.124 29.660 29.700 0.140 0.000 0.766 180 E HN 0.446 nan 8.360 nan 0.000 0.468 181 D N 0.260 120.786 120.400 0.209 0.000 2.092 181 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 181 D C 2.105 178.531 176.300 0.209 0.000 0.994 181 D CA 0.889 55.008 54.000 0.198 0.000 0.828 181 D CB -0.243 40.685 40.800 0.214 0.000 0.963 181 D HN 0.218 nan 8.370 nan 0.000 0.450 182 I N 0.339 121.037 120.570 0.215 0.000 2.127 182 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 182 I C 2.475 178.698 176.117 0.176 0.000 1.075 182 I CA 1.264 62.672 61.300 0.181 0.000 1.334 182 I CB -0.367 37.708 38.000 0.124 0.000 1.040 182 I HN 0.072 nan 8.210 nan 0.000 0.405 183 H N 0.880 120.020 119.070 0.117 0.000 2.319 183 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 183 H C 2.257 177.700 175.328 0.191 0.000 1.092 183 H CA 2.517 58.651 56.048 0.143 0.000 1.302 183 H CB -0.307 29.558 29.762 0.170 0.000 1.373 183 H HN 0.140 nan 8.280 nan 0.000 0.497 184 T N -0.243 114.425 114.554 0.189 0.000 2.653 184 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 184 T C 1.601 176.372 174.700 0.119 0.000 1.035 184 T CA 1.807 63.987 62.100 0.133 0.000 1.154 184 T CB -0.729 68.243 68.868 0.174 0.000 0.862 184 T HN 0.469 nan 8.240 nan 0.000 0.441 185 Y N 1.441 121.756 120.300 0.025 0.000 2.263 185 Y HA 0.084 4.634 4.550 -0.000 0.000 0.292 185 Y C 1.947 177.850 175.900 0.005 0.000 1.130 185 Y CA 0.742 58.853 58.100 0.018 0.000 1.179 185 Y CB -0.497 37.973 38.460 0.017 0.000 0.998 185 Y HN 0.155 nan 8.280 nan 0.000 0.532 186 L N -0.490 120.681 121.223 -0.088 0.000 2.141 186 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 186 L C 2.568 179.455 176.870 0.028 0.000 1.094 186 L CA 0.832 55.570 54.840 -0.170 0.000 0.763 186 L CB -0.499 41.364 42.059 -0.327 0.000 0.908 186 L HN 0.032 nan 8.230 nan 0.000 0.437 187 R N 0.266 120.791 120.500 0.041 0.000 2.096 187 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 187 R C 2.069 178.368 176.300 -0.001 0.000 1.127 187 R CA 1.271 57.392 56.100 0.035 0.000 0.968 187 R CB -0.408 29.848 30.300 -0.073 0.000 0.861 187 R HN 0.492 nan 8.270 nan 0.000 0.440 188 E N -0.004 120.171 120.200 -0.042 0.000 2.051 188 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 188 E C 1.646 178.182 176.600 -0.107 0.000 0.991 188 E CA 1.046 57.412 56.400 -0.056 0.000 0.799 188 E CB 0.139 29.819 29.700 -0.033 0.000 0.748 188 E HN 0.045 nan 8.360 nan 0.000 0.449 189 M N 1.034 120.495 119.600 -0.232 0.000 2.319 189 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 189 M C 2.031 178.285 176.300 -0.077 0.000 1.068 189 M CA 1.310 56.483 55.300 -0.213 0.000 1.118 189 M CB -0.965 31.408 32.600 -0.380 0.000 1.395 189 M HN 0.250 nan 8.290 nan 0.000 0.435 190 E N 0.152 120.348 120.200 -0.006 0.000 2.204 190 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 190 E C 1.777 178.395 176.600 0.029 0.000 0.990 190 E CA 1.414 57.846 56.400 0.053 0.000 0.821 190 E CB -0.610 29.172 29.700 0.136 0.000 0.750 190 E HN 0.288 nan 8.360 nan 0.000 0.477 191 V N 1.601 121.523 119.914 0.013 0.000 2.379 191 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 191 V C 2.255 178.353 176.094 0.007 0.000 1.044 191 V CA 2.002 64.310 62.300 0.014 0.000 1.036 191 V CB -0.426 31.405 31.823 0.013 0.000 0.664 191 V HN 0.242 nan 8.190 nan 0.000 0.453 192 K N -0.549 119.847 120.400 -0.006 0.000 2.148 192 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 192 K C 1.733 178.334 176.600 0.001 0.000 1.050 192 K CA 1.507 57.791 56.287 -0.005 0.000 0.942 192 K CB -0.293 32.199 32.500 -0.014 0.000 0.724 192 K HN 0.416 nan 8.250 nan 0.000 0.446 193 C N 1.725 121.027 119.300 0.003 0.000 2.559 193 C HA 0.162 4.622 4.460 -0.000 0.000 0.300 193 C C 0.760 175.770 174.990 0.033 0.000 1.288 193 C CA -0.782 58.246 59.018 0.016 0.000 1.699 193 C CB -1.231 26.519 27.740 0.016 0.000 1.819 193 C HN 0.246 nan 8.230 nan 0.000 0.600 194 K N 2.282 122.701 120.400 0.031 0.000 2.276 194 K HA 0.274 4.594 4.320 -0.000 0.000 0.283 194 K C -2.312 174.315 176.600 0.045 0.000 1.044 194 K CA -0.927 55.386 56.287 0.043 0.000 0.944 194 K CB 0.673 33.195 32.500 0.037 0.000 1.012 194 K HN 0.083 nan 8.250 nan 0.000 0.472 195 P HA 0.011 nan 4.420 nan 0.000 0.273 195 P C -1.461 175.895 177.300 0.093 0.000 1.250 195 P CA -0.346 62.801 63.100 0.078 0.000 0.793 195 P CB 0.369 32.151 31.700 0.136 0.000 1.011 196 K N 0.297 120.768 120.400 0.119 0.000 2.312 196 K HA 0.191 4.511 4.320 -0.000 0.000 0.287 196 K C 0.430 177.125 176.600 0.158 0.000 1.062 196 K CA -0.436 55.919 56.287 0.113 0.000 0.934 196 K CB 0.348 32.900 32.500 0.088 0.000 1.027 196 K HN 0.026 nan 8.250 nan 0.000 0.478 197 V N 3.520 123.470 119.914 0.059 0.000 2.469 197 V HA -0.147 3.973 4.120 -0.000 0.000 0.251 197 V C 1.725 177.792 176.094 -0.045 0.000 1.064 197 V CA 2.127 64.426 62.300 -0.002 0.000 1.066 197 V CB -0.481 31.312 31.823 -0.050 0.000 0.667 197 V HN 1.063 nan 8.190 nan 0.000 0.461 198 G N -1.364 107.424 108.800 -0.019 0.000 3.523 198 G HA2 0.032 3.992 3.960 -0.000 0.000 0.270 198 G HA3 0.032 3.992 3.960 -0.000 0.000 0.270 198 G C 0.924 175.805 174.900 -0.032 0.000 1.134 198 G CA 0.219 45.286 45.100 -0.056 0.000 0.825 198 G HN 0.663 nan 8.290 nan 0.000 0.534 199 Y N -0.887 119.402 120.300 -0.018 0.000 2.333 199 Y HA 0.010 4.560 4.550 -0.000 0.000 0.290 199 Y C 2.189 178.085 175.900 -0.007 0.000 1.144 199 Y CA 1.073 59.166 58.100 -0.012 0.000 1.228 199 Y CB -0.214 38.242 38.460 -0.006 0.000 0.985 199 Y HN 0.191 nan 8.280 nan 0.000 0.542 200 M N 1.187 120.521 119.600 -0.443 0.000 2.229 200 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 200 M C 1.800 178.057 176.300 -0.071 0.000 1.063 200 M CA 1.601 56.741 55.300 -0.267 0.000 1.114 200 M CB -0.377 31.990 32.600 -0.389 0.000 1.387 200 M HN 0.215 nan 8.290 nan 0.000 0.420 201 K N -0.545 119.811 120.400 -0.072 0.000 2.283 201 K HA -0.080 4.239 4.320 -0.000 0.000 0.202 201 K C 1.306 177.907 176.600 0.002 0.000 1.048 201 K CA 0.939 57.206 56.287 -0.034 0.000 0.948 201 K CB 0.039 32.515 32.500 -0.040 0.000 0.742 201 K HN 0.354 nan 8.250 nan 0.000 0.458 202 K N 0.246 120.666 120.400 0.033 0.000 2.404 202 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 202 K C 0.014 176.650 176.600 0.059 0.000 1.023 202 K CA 0.143 56.456 56.287 0.044 0.000 1.094 202 K CB 0.528 33.059 32.500 0.051 0.000 0.841 202 K HN 0.004 nan 8.250 nan 0.000 0.523 203 Q N 1.692 121.540 119.800 0.080 0.000 2.377 203 Q HA 0.104 4.443 4.340 -0.000 0.000 0.249 203 Q C -1.705 174.323 176.000 0.048 0.000 1.005 203 Q CA -1.671 54.183 55.803 0.085 0.000 0.912 203 Q CB 1.250 30.071 28.738 0.138 0.000 1.223 203 Q HN 0.062 nan 8.270 nan 0.000 0.459 204 P HA -0.159 nan 4.420 nan 0.000 0.215 204 P C 0.465 177.779 177.300 0.023 0.000 1.157 204 P CA 1.245 64.359 63.100 0.023 0.000 0.868 204 P CB 0.567 32.278 31.700 0.018 0.000 0.788 205 D N -0.648 119.771 120.400 0.031 0.000 2.379 205 D HA 0.114 4.754 4.640 -0.000 0.000 0.208 205 D C 0.902 177.223 176.300 0.036 0.000 1.065 205 D CA -0.148 53.869 54.000 0.029 0.000 0.848 205 D CB 0.005 40.823 40.800 0.030 0.000 0.949 205 D HN 0.255 nan 8.370 nan 0.000 0.509 206 I N -1.999 118.600 120.570 0.049 0.000 2.846 206 I HA 0.661 4.831 4.170 -0.000 0.000 0.307 206 I C -0.287 175.856 176.117 0.044 0.000 1.053 206 I CA -0.768 60.565 61.300 0.056 0.000 1.050 206 I CB 2.254 40.305 38.000 0.086 0.000 1.239 206 I HN -0.197 nan 8.210 nan 0.000 0.439 207 T N -0.907 113.667 114.554 0.035 0.000 2.864 207 T HA 0.387 4.737 4.350 -0.000 0.000 0.289 207 T C 0.501 175.206 174.700 0.009 0.000 1.082 207 T CA -0.828 61.278 62.100 0.009 0.000 1.009 207 T CB 1.352 70.222 68.868 0.002 0.000 1.234 207 T HN 0.615 nan 8.240 nan 0.000 0.526 208 N N 0.770 119.459 118.700 -0.019 0.000 2.149 208 N HA -0.137 4.602 4.740 -0.000 0.000 0.188 208 N C 2.033 177.557 175.510 0.025 0.000 1.019 208 N CA 1.723 54.764 53.050 -0.014 0.000 0.857 208 N CB -0.556 37.911 38.487 -0.034 0.000 0.997 208 N HN 0.688 nan 8.380 nan 0.000 0.426 209 S N 0.632 116.343 115.700 0.019 0.000 2.383 209 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 209 S C 1.935 176.561 174.600 0.044 0.000 1.026 209 S CA 0.733 58.951 58.200 0.029 0.000 0.981 209 S CB -0.043 63.161 63.200 0.005 0.000 0.818 209 S HN 0.235 nan 8.310 nan 0.000 0.472 210 M N 0.692 120.316 119.600 0.040 0.000 2.296 210 M HA 0.006 4.486 4.480 -0.000 0.000 0.265 210 M C 2.484 178.827 176.300 0.072 0.000 1.064 210 M CA 1.233 56.562 55.300 0.049 0.000 1.109 210 M CB -0.417 32.208 32.600 0.042 0.000 1.396 210 M HN 0.305 nan 8.290 nan 0.000 0.430 211 R N 1.031 121.580 120.500 0.082 0.000 2.092 211 R HA -0.082 4.257 4.340 -0.000 0.000 0.231 211 R C 2.172 178.537 176.300 0.107 0.000 1.119 211 R CA 1.444 57.607 56.100 0.105 0.000 0.970 211 R CB -0.157 30.210 30.300 0.112 0.000 0.864 211 R HN 0.361 nan 8.270 nan 0.000 0.440 212 A N 1.003 123.886 122.820 0.105 0.000 1.898 212 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 212 A C 2.097 179.762 177.584 0.134 0.000 1.181 212 A CA 1.166 53.280 52.037 0.128 0.000 0.620 212 A CB -0.391 18.713 19.000 0.173 0.000 0.819 212 A HN 0.317 nan 8.150 nan 0.000 0.442 213 I N -0.853 119.790 120.570 0.121 0.000 2.179 213 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 213 I C 2.393 178.607 176.117 0.163 0.000 1.088 213 I CA 1.177 62.551 61.300 0.123 0.000 1.357 213 I CB -0.233 37.813 38.000 0.077 0.000 1.051 213 I HN 0.384 nan 8.210 nan 0.000 0.409 214 L N 0.157 121.471 121.223 0.151 0.000 2.012 214 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 214 L C 2.401 179.431 176.870 0.267 0.000 1.073 214 L CA 1.804 56.774 54.840 0.216 0.000 0.748 214 L CB -0.443 41.715 42.059 0.166 0.000 0.891 214 L HN 0.007 nan 8.230 nan 0.000 0.431 215 V N -0.202 119.815 119.914 0.172 0.000 2.427 215 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 215 V C 2.395 178.556 176.094 0.112 0.000 1.051 215 V CA 2.033 64.403 62.300 0.117 0.000 1.048 215 V CB -0.791 31.070 31.823 0.063 0.000 0.666 215 V HN 0.607 nan 8.190 nan 0.000 0.456 216 D N -1.356 119.128 120.400 0.141 0.000 2.144 216 D HA -0.236 4.404 4.640 -0.000 0.000 0.200 216 D C 2.004 178.419 176.300 0.193 0.000 0.978 216 D CA 1.331 55.413 54.000 0.137 0.000 0.833 216 D CB 0.021 40.906 40.800 0.142 0.000 0.961 216 D HN 0.606 nan 8.370 nan 0.000 0.470 217 W N 1.616 122.950 121.300 0.056 0.000 2.388 217 W HA -0.067 4.593 4.660 -0.000 0.000 0.294 217 W C 2.090 178.653 176.519 0.074 0.000 1.212 217 W CA 0.848 58.231 57.345 0.064 0.000 1.271 217 W CB -0.439 29.061 29.460 0.065 0.000 1.126 217 W HN -0.063 nan 8.180 nan 0.000 0.535 218 L N -0.348 120.888 121.223 0.023 0.000 2.093 218 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 218 L C 2.303 179.084 176.870 -0.148 0.000 1.085 218 L CA 1.111 55.840 54.840 -0.185 0.000 0.755 218 L CB -1.229 40.821 42.059 -0.015 0.000 0.904 218 L HN -0.171 nan 8.230 nan 0.000 0.435 219 V N 0.064 119.947 119.914 -0.052 0.000 2.332 219 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 219 V C 2.392 178.461 176.094 -0.041 0.000 1.055 219 V CA 1.959 64.247 62.300 -0.021 0.000 1.038 219 V CB -0.550 31.286 31.823 0.021 0.000 0.651 219 V HN 0.497 nan 8.190 nan 0.000 0.450 220 E N -0.193 119.963 120.200 -0.073 0.000 2.051 220 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 220 E C 2.293 178.813 176.600 -0.134 0.000 0.991 220 E CA 1.455 57.810 56.400 -0.075 0.000 0.799 220 E CB -0.297 29.380 29.700 -0.038 0.000 0.748 220 E HN 0.454 nan 8.360 nan 0.000 0.449 221 V N 1.160 120.892 119.914 -0.304 0.000 2.332 221 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 221 V C 2.370 178.460 176.094 -0.007 0.000 1.055 221 V CA 2.065 64.228 62.300 -0.227 0.000 1.038 221 V CB -0.951 30.532 31.823 -0.567 0.000 0.651 221 V HN 0.425 nan 8.190 nan 0.000 0.450 222 G N -0.790 107.989 108.800 -0.035 0.000 2.422 222 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 222 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 222 G C 1.495 176.430 174.900 0.057 0.000 1.146 222 G CA 0.564 45.689 45.100 0.042 0.000 0.769 222 G HN 0.474 nan 8.290 nan 0.000 0.547 223 E N 0.390 120.603 120.200 0.022 0.000 2.106 223 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 223 E C 2.343 178.926 176.600 -0.028 0.000 0.984 223 E CA 1.130 57.538 56.400 0.014 0.000 0.806 223 E CB -0.115 29.591 29.700 0.010 0.000 0.750 223 E HN 0.544 nan 8.360 nan 0.000 0.458 224 E N 0.289 120.452 120.200 -0.061 0.000 2.051 224 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 224 E C 1.073 177.447 176.600 -0.377 0.000 0.991 224 E CA 1.233 57.508 56.400 -0.209 0.000 0.799 224 E CB -0.309 29.253 29.700 -0.230 0.000 0.748 224 E HN 0.290 nan 8.360 nan 0.000 0.449 225 Y N 0.565 120.828 120.300 -0.062 0.000 2.470 225 Y HA 0.303 4.853 4.550 -0.000 0.000 0.284 225 Y C -0.069 175.818 175.900 -0.022 0.000 1.188 225 Y CA 0.124 58.190 58.100 -0.057 0.000 1.269 225 Y CB -0.016 38.386 38.460 -0.097 0.000 1.094 225 Y HN -0.100 nan 8.280 nan 0.000 0.518 226 K N 0.629 121.066 120.400 0.062 0.000 3.156 226 K HA -0.211 4.109 4.320 -0.000 0.000 0.266 226 K C -0.631 176.028 176.600 0.099 0.000 0.966 226 K CA 0.181 56.504 56.287 0.060 0.000 0.719 226 K CB -1.711 30.805 32.500 0.027 0.000 1.333 226 K HN 0.389 nan 8.250 nan 0.000 0.468 227 L N 1.047 122.340 121.223 0.117 0.000 2.418 227 L HA 0.137 4.477 4.340 -0.000 0.000 0.265 227 L C 1.281 178.219 176.870 0.113 0.000 1.143 227 L CA -0.723 54.189 54.840 0.120 0.000 0.809 227 L CB 0.574 42.703 42.059 0.117 0.000 1.124 227 L HN 0.178 nan 8.230 nan 0.000 0.456 228 Q N 1.300 121.166 119.800 0.111 0.000 2.395 228 Q HA -0.011 4.329 4.340 -0.000 0.000 0.271 228 Q C 0.695 176.773 176.000 0.130 0.000 1.026 228 Q CA 0.046 55.918 55.803 0.114 0.000 0.900 228 Q CB 0.461 29.258 28.738 0.098 0.000 1.266 228 Q HN 0.453 nan 8.270 nan 0.000 0.430 229 N N 1.694 120.489 118.700 0.158 0.000 2.205 229 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 229 N C 1.410 177.050 175.510 0.216 0.000 1.015 229 N CA 1.173 54.344 53.050 0.201 0.000 0.862 229 N CB 0.099 38.725 38.487 0.232 0.000 0.986 229 N HN 0.554 nan 8.380 nan 0.000 0.429 230 E N 0.516 120.788 120.200 0.120 0.000 2.077 230 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 230 E C 1.563 178.216 176.600 0.089 0.000 0.989 230 E CA 1.511 57.953 56.400 0.069 0.000 0.800 230 E CB -0.524 29.195 29.700 0.033 0.000 0.746 230 E HN 0.227 nan 8.360 nan 0.000 0.452 231 T N 1.739 116.348 114.554 0.091 0.000 2.665 231 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 231 T C 1.742 176.451 174.700 0.015 0.000 1.035 231 T CA 1.360 63.498 62.100 0.065 0.000 1.151 231 T CB -0.407 68.516 68.868 0.091 0.000 0.862 231 T HN 0.200 nan 8.240 nan 0.000 0.438 232 L N 0.095 121.347 121.223 0.048 0.000 2.046 232 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 232 L C 2.414 179.246 176.870 -0.063 0.000 1.077 232 L CA 2.029 56.864 54.840 -0.008 0.000 0.747 232 L CB -0.497 41.566 42.059 0.007 0.000 0.896 232 L HN 0.364 nan 8.230 nan 0.000 0.432 233 H N -0.305 118.722 119.070 -0.072 0.000 2.387 233 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 233 H C 2.242 177.460 175.328 -0.182 0.000 1.090 233 H CA 1.900 57.893 56.048 -0.092 0.000 1.332 233 H CB -0.076 29.650 29.762 -0.061 0.000 1.386 233 H HN 0.282 nan 8.280 nan 0.000 0.516 234 L N -0.522 120.617 121.223 -0.140 0.000 2.072 234 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 234 L C 2.746 179.089 176.870 -0.878 0.000 1.079 234 L CA 0.824 55.369 54.840 -0.491 0.000 0.752 234 L CB -0.525 41.243 42.059 -0.484 0.000 0.906 234 L HN 0.319 nan 8.230 nan 0.000 0.436 235 A N -0.030 122.466 122.820 -0.539 0.000 1.892 235 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 235 A C 2.343 179.783 177.584 -0.240 0.000 1.188 235 A CA 2.275 54.083 52.037 -0.382 0.000 0.631 235 A CB -1.020 17.894 19.000 -0.143 0.000 0.822 235 A HN 0.203 nan 8.150 nan 0.000 0.447 236 V N 1.320 121.132 119.914 -0.171 0.000 2.295 236 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 236 V C 2.551 178.618 176.094 -0.045 0.000 1.049 236 V CA 2.164 64.419 62.300 -0.075 0.000 1.024 236 V CB -1.078 30.698 31.823 -0.078 0.000 0.648 236 V HN 0.807 nan 8.190 nan 0.000 0.447 237 N N -0.094 118.547 118.700 -0.098 0.000 2.061 237 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 237 N C 1.989 177.554 175.510 0.091 0.000 1.030 237 N CA 2.094 55.134 53.050 -0.016 0.000 0.856 237 N CB -0.237 38.223 38.487 -0.044 0.000 1.023 237 N HN 0.495 nan 8.380 nan 0.000 0.424 238 Y N 1.430 121.712 120.300 -0.029 0.000 2.165 238 Y HA -0.078 4.471 4.550 -0.000 0.000 0.286 238 Y C 2.561 178.451 175.900 -0.016 0.000 1.155 238 Y CA 0.393 58.467 58.100 -0.043 0.000 1.164 238 Y CB -0.911 37.498 38.460 -0.085 0.000 0.978 238 Y HN 0.081 nan 8.280 nan 0.000 0.513 239 I N -0.029 120.615 120.570 0.123 0.000 2.142 239 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 239 I C 1.996 178.155 176.117 0.070 0.000 1.078 239 I CA 1.672 63.017 61.300 0.075 0.000 1.343 239 I CB -0.406 37.630 38.000 0.059 0.000 1.046 239 I HN 0.104 nan 8.210 nan 0.000 0.405 240 D N 0.759 121.203 120.400 0.073 0.000 2.144 240 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 240 D C 2.344 178.589 176.300 -0.093 0.000 0.984 240 D CA 1.188 55.211 54.000 0.038 0.000 0.834 240 D CB -0.219 40.692 40.800 0.186 0.000 0.955 240 D HN 0.322 nan 8.370 nan 0.000 0.465 241 R N -0.473 120.032 120.500 0.009 0.000 2.090 241 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 241 R C 2.217 178.494 176.300 -0.039 0.000 1.110 241 R CA 0.493 56.586 56.100 -0.012 0.000 0.973 241 R CB -0.364 29.959 30.300 0.039 0.000 0.869 241 R HN 0.157 nan 8.270 nan 0.000 0.440 242 F N 1.270 121.138 119.950 -0.135 0.000 2.113 242 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 242 F C 1.714 177.387 175.800 -0.211 0.000 1.103 242 F CA 1.375 59.290 58.000 -0.142 0.000 1.248 242 F CB -0.030 38.909 39.000 -0.102 0.000 0.999 242 F HN -0.118 nan 8.300 nan 0.000 0.475 243 L N -0.554 120.603 121.223 -0.111 0.000 2.456 243 L HA -0.160 4.180 4.340 -0.000 0.000 0.224 243 L C 2.245 178.709 176.870 -0.677 0.000 1.148 243 L CA 0.721 55.333 54.840 -0.379 0.000 0.825 243 L CB -0.733 41.056 42.059 -0.450 0.000 0.937 243 L HN 0.093 nan 8.230 nan 0.000 0.450 244 S N -0.628 114.702 115.700 -0.616 0.000 2.447 244 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 244 S C 1.923 176.399 174.600 -0.206 0.000 1.006 244 S CA 1.381 59.359 58.200 -0.371 0.000 0.957 244 S CB 0.034 63.123 63.200 -0.185 0.000 0.773 244 S HN 0.653 nan 8.310 nan 0.000 0.507 245 S N -0.994 114.549 115.700 -0.261 0.000 2.649 245 S HA 0.386 4.856 4.470 -0.000 0.000 0.246 245 S C 0.224 174.660 174.600 -0.272 0.000 1.057 245 S CA -0.437 57.630 58.200 -0.221 0.000 1.051 245 S CB 0.253 63.329 63.200 -0.206 0.000 1.018 245 S HN 0.115 nan 8.310 nan 0.000 0.569 246 M N 3.038 122.406 119.600 -0.387 0.000 2.181 246 M HA 0.474 4.954 4.480 -0.000 0.000 0.323 246 M C -0.221 175.970 176.300 -0.183 0.000 1.004 246 M CA -0.377 54.688 55.300 -0.391 0.000 0.941 246 M CB 1.219 33.285 32.600 -0.889 0.000 1.579 246 M HN 0.284 nan 8.290 nan 0.000 0.427 247 S N 3.445 119.088 115.700 -0.095 0.000 2.528 247 S HA 0.562 5.032 4.470 -0.000 0.000 0.277 247 S C -0.557 174.055 174.600 0.019 0.000 1.297 247 S CA -0.415 57.774 58.200 -0.019 0.000 1.052 247 S CB 0.325 63.517 63.200 -0.012 0.000 0.917 247 S HN 0.520 nan 8.310 nan 0.000 0.492 248 V N 6.213 126.162 119.914 0.057 0.000 2.638 248 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 248 V C -0.048 176.085 176.094 0.066 0.000 1.052 248 V CA -0.889 61.459 62.300 0.081 0.000 0.885 248 V CB 1.736 33.636 31.823 0.129 0.000 0.999 248 V HN 0.903 nan 8.190 nan 0.000 0.424 249 L N 4.565 125.822 121.223 0.056 0.000 2.417 249 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 249 L C 2.023 178.924 176.870 0.052 0.000 1.158 249 L CA -0.412 54.456 54.840 0.047 0.000 0.819 249 L CB 0.486 42.568 42.059 0.039 0.000 1.112 249 L HN 0.832 nan 8.230 nan 0.000 0.458 250 R N 1.765 122.291 120.500 0.043 0.000 2.154 250 R HA -0.151 4.189 4.340 -0.000 0.000 0.248 250 R C 1.488 177.813 176.300 0.042 0.000 1.155 250 R CA 1.650 57.774 56.100 0.040 0.000 0.979 250 R CB -0.815 29.501 30.300 0.026 0.000 0.869 250 R HN 0.842 nan 8.270 nan 0.000 0.452 251 G N 0.356 109.184 108.800 0.046 0.000 2.776 251 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.209 251 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.209 251 G C 1.173 176.159 174.900 0.144 0.000 1.145 251 G CA -0.013 45.123 45.100 0.059 0.000 0.791 251 G HN 0.129 nan 8.290 nan 0.000 0.530 252 K N -0.424 120.045 120.400 0.115 0.000 2.391 252 K HA 0.254 4.574 4.320 -0.000 0.000 0.197 252 K C 1.990 178.606 176.600 0.027 0.000 1.087 252 K CA -0.334 56.010 56.287 0.095 0.000 1.012 252 K CB -0.039 32.494 32.500 0.056 0.000 0.925 252 K HN 0.289 nan 8.250 nan 0.000 0.547 253 L N 2.140 123.393 121.223 0.050 0.000 2.081 253 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 253 L C 2.285 179.162 176.870 0.013 0.000 1.080 253 L CA 1.960 56.821 54.840 0.036 0.000 0.754 253 L CB -0.312 41.782 42.059 0.058 0.000 0.893 253 L HN 0.242 nan 8.230 nan 0.000 0.433 254 Q N -1.355 118.463 119.800 0.029 0.000 2.172 254 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 254 Q C 2.177 178.147 176.000 -0.049 0.000 0.964 254 Q CA 1.351 57.156 55.803 0.004 0.000 0.855 254 Q CB -0.141 28.551 28.738 -0.076 0.000 0.918 254 Q HN 0.531 nan 8.270 nan 0.000 0.444 255 L N 0.032 121.070 121.223 -0.309 0.000 2.017 255 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 255 L C 2.093 178.767 176.870 -0.326 0.000 1.073 255 L CA 1.506 55.952 54.840 -0.656 0.000 0.745 255 L CB -0.718 40.736 42.059 -1.009 0.000 0.894 255 L HN 0.077 nan 8.230 nan 0.000 0.432 256 V N 0.115 119.877 119.914 -0.253 0.000 2.295 256 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 256 V C 2.623 178.604 176.094 -0.189 0.000 1.049 256 V CA 1.866 63.983 62.300 -0.305 0.000 1.024 256 V CB -1.679 29.977 31.823 -0.278 0.000 0.648 256 V HN 0.626 nan 8.190 nan 0.000 0.447 257 G N -0.787 107.986 108.800 -0.045 0.000 2.422 257 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 257 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 257 G C 1.691 176.669 174.900 0.130 0.000 1.146 257 G CA 1.513 46.662 45.100 0.082 0.000 0.769 257 G HN 0.474 nan 8.290 nan 0.000 0.547 258 T N 1.612 116.255 114.554 0.148 0.000 2.737 258 T HA 0.038 4.388 4.350 -0.000 0.000 0.265 258 T C 2.858 177.501 174.700 -0.095 0.000 1.038 258 T CA 1.505 63.704 62.100 0.166 0.000 1.144 258 T CB -0.427 68.578 68.868 0.229 0.000 0.866 258 T HN 0.359 nan 8.240 nan 0.000 0.434 259 A N 1.558 124.282 122.820 -0.160 0.000 1.908 259 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 259 A C 2.634 180.101 177.584 -0.195 0.000 1.181 259 A CA 2.054 53.956 52.037 -0.224 0.000 0.627 259 A CB -1.165 17.692 19.000 -0.238 0.000 0.818 259 A HN 0.518 nan 8.150 nan 0.000 0.445 260 A N -1.324 121.422 122.820 -0.124 0.000 1.902 260 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 260 A C 2.179 179.771 177.584 0.013 0.000 1.181 260 A CA 2.223 54.267 52.037 0.011 0.000 0.623 260 A CB -0.458 18.565 19.000 0.039 0.000 0.818 260 A HN 0.534 nan 8.150 nan 0.000 0.443 261 M N -0.902 118.660 119.600 -0.064 0.000 2.229 261 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 261 M C 1.811 177.968 176.300 -0.237 0.000 1.063 261 M CA 1.264 56.532 55.300 -0.054 0.000 1.114 261 M CB -0.504 32.150 32.600 0.089 0.000 1.387 261 M HN 0.373 nan 8.290 nan 0.000 0.420 262 L N -0.282 120.568 121.223 -0.623 0.000 2.017 262 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 262 L C 2.014 178.721 176.870 -0.271 0.000 1.073 262 L CA 1.921 56.255 54.840 -0.843 0.000 0.745 262 L CB -0.847 40.707 42.059 -0.841 0.000 0.894 262 L HN 0.388 nan 8.230 nan 0.000 0.432 263 L N -0.713 120.432 121.223 -0.130 0.000 2.017 263 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 263 L C 2.691 179.674 176.870 0.189 0.000 1.073 263 L CA 1.285 56.134 54.840 0.014 0.000 0.745 263 L CB -0.938 41.101 42.059 -0.033 0.000 0.894 263 L HN 0.395 nan 8.230 nan 0.000 0.432 264 A N -0.441 122.534 122.820 0.259 0.000 1.883 264 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 264 A C 2.491 180.193 177.584 0.197 0.000 1.186 264 A CA 2.290 54.465 52.037 0.230 0.000 0.624 264 A CB -0.765 18.235 19.000 -0.001 0.000 0.822 264 A HN 0.415 nan 8.150 nan 0.000 0.444 265 S N -0.090 115.691 115.700 0.135 0.000 2.359 265 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 265 S C 1.937 176.622 174.600 0.143 0.000 1.035 265 S CA 1.749 60.043 58.200 0.156 0.000 1.018 265 S CB -0.301 63.033 63.200 0.224 0.000 0.876 265 S HN 0.634 nan 8.310 nan 0.000 0.448 266 K N 0.214 120.687 120.400 0.122 0.000 2.063 266 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 266 K C 1.883 178.561 176.600 0.130 0.000 1.048 266 K CA 1.479 57.828 56.287 0.104 0.000 0.928 266 K CB -0.308 32.239 32.500 0.078 0.000 0.713 266 K HN 0.341 nan 8.250 nan 0.000 0.442 267 F N 1.663 121.646 119.950 0.056 0.000 2.113 267 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 267 F C 2.272 178.098 175.800 0.043 0.000 1.103 267 F CA 1.604 59.640 58.000 0.060 0.000 1.248 267 F CB 0.170 39.236 39.000 0.111 0.000 0.999 267 F HN -0.059 nan 8.300 nan 0.000 0.475 268 E N 0.007 120.351 120.200 0.239 0.000 2.307 268 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 268 E C 0.252 176.875 176.600 0.038 0.000 0.975 268 E CA 0.156 56.635 56.400 0.132 0.000 0.878 268 E CB -0.055 29.790 29.700 0.241 0.000 0.845 268 E HN 0.208 nan 8.360 nan 0.000 0.488 269 E N 0.335 120.567 120.200 0.053 0.000 2.343 269 E HA 0.113 4.463 4.350 -0.000 0.000 0.269 269 E C 1.199 177.773 176.600 -0.044 0.000 1.047 269 E CA -0.135 56.285 56.400 0.034 0.000 0.874 269 E CB 1.203 30.956 29.700 0.089 0.000 1.033 269 E HN 0.191 nan 8.360 nan 0.000 0.409 270 I N 0.860 121.368 120.570 -0.102 0.000 2.233 270 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 270 I C 0.327 176.199 176.117 -0.408 0.000 1.093 270 I CA 1.192 62.299 61.300 -0.322 0.000 1.380 270 I CB 0.034 37.758 38.000 -0.459 0.000 1.067 270 I HN 0.369 nan 8.210 nan 0.000 0.413 271 Y N 2.141 122.461 120.300 0.034 0.000 2.863 271 Y HA 0.356 4.906 4.550 -0.000 0.000 0.348 271 Y C -2.164 173.769 175.900 0.056 0.000 1.028 271 Y CA -3.154 54.969 58.100 0.039 0.000 1.213 271 Y CB -0.324 38.157 38.460 0.034 0.000 1.120 271 Y HN 0.005 nan 8.280 nan 0.000 0.598 272 P HA 0.170 nan 4.420 nan 0.000 0.272 272 P C -2.578 174.815 177.300 0.155 0.000 1.223 272 P CA -1.337 61.863 63.100 0.166 0.000 0.784 272 P CB 0.706 32.497 31.700 0.153 0.000 0.923 273 P HA 0.056 nan 4.420 nan 0.000 0.267 273 P C 0.003 177.367 177.300 0.106 0.000 1.200 273 P CA 0.172 63.242 63.100 -0.049 0.000 0.772 273 P CB 0.292 31.630 31.700 -0.605 0.000 0.855 274 E N 0.681 120.917 120.200 0.061 0.000 2.371 274 E HA 0.088 4.438 4.350 -0.000 0.000 0.257 274 E C 0.726 177.453 176.600 0.210 0.000 1.134 274 E CA -0.889 55.586 56.400 0.125 0.000 0.919 274 E CB 0.207 29.954 29.700 0.078 0.000 1.025 274 E HN 0.012 nan 8.360 nan 0.000 0.438 275 V N 1.176 121.220 119.914 0.216 0.000 2.380 275 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 275 V C 2.195 178.426 176.094 0.229 0.000 1.063 275 V CA 2.506 64.955 62.300 0.249 0.000 1.055 275 V CB -1.049 30.855 31.823 0.135 0.000 0.657 275 V HN 0.863 nan 8.190 nan 0.000 0.455 276 A N -0.403 122.503 122.820 0.144 0.000 1.969 276 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 276 A C 2.171 179.830 177.584 0.124 0.000 1.169 276 A CA 1.654 53.765 52.037 0.123 0.000 0.635 276 A CB -0.383 18.661 19.000 0.074 0.000 0.810 276 A HN 0.653 nan 8.150 nan 0.000 0.445 277 E N -1.049 119.176 120.200 0.041 0.000 2.106 277 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 277 E C 1.525 178.082 176.600 -0.072 0.000 0.984 277 E CA 1.163 57.534 56.400 -0.048 0.000 0.806 277 E CB -0.295 29.247 29.700 -0.264 0.000 0.750 277 E HN 0.701 nan 8.360 nan 0.000 0.458 278 F N 0.418 120.389 119.950 0.034 0.000 2.234 278 F HA -0.149 4.377 4.527 -0.000 0.000 0.299 278 F C 2.204 178.108 175.800 0.173 0.000 1.087 278 F CA 0.625 58.667 58.000 0.069 0.000 1.340 278 F CB -0.295 38.719 39.000 0.023 0.000 1.031 278 F HN -0.122 nan 8.300 nan 0.000 0.500 279 V N -0.929 119.174 119.914 0.315 0.000 2.323 279 V HA -0.301 3.819 4.120 -0.000 0.000 0.244 279 V C 2.084 178.346 176.094 0.279 0.000 1.041 279 V CA 1.742 64.209 62.300 0.277 0.000 1.025 279 V CB -1.055 30.897 31.823 0.216 0.000 0.656 279 V HN 0.394 nan 8.190 nan 0.000 0.451 280 Y N 2.177 122.563 120.300 0.143 0.000 2.114 280 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 280 Y C 2.338 178.342 175.900 0.173 0.000 1.165 280 Y CA 2.421 60.599 58.100 0.130 0.000 1.148 280 Y CB -0.405 38.118 38.460 0.105 0.000 0.972 280 Y HN 0.386 nan 8.280 nan 0.000 0.504 281 I N -0.939 119.772 120.570 0.234 0.000 2.423 281 I HA -0.188 3.982 4.170 -0.000 0.000 0.254 281 I C 1.842 178.155 176.117 0.327 0.000 1.151 281 I CA 1.918 63.354 61.300 0.226 0.000 1.421 281 I CB -1.172 37.027 38.000 0.333 0.000 1.079 281 I HN 0.358 nan 8.210 nan 0.000 0.431 282 T N -2.383 112.348 114.554 0.296 0.000 3.317 282 T HA 0.049 4.399 4.350 -0.000 0.000 0.250 282 T C 0.690 175.387 174.700 -0.005 0.000 1.106 282 T CA 0.017 62.215 62.100 0.163 0.000 0.986 282 T CB -0.853 68.158 68.868 0.238 0.000 1.010 282 T HN 0.431 nan 8.240 nan 0.000 0.560 283 D N 3.056 123.420 120.400 -0.060 0.000 2.779 283 D HA -0.163 4.477 4.640 -0.000 0.000 0.223 283 D C -0.205 176.056 176.300 -0.065 0.000 1.227 283 D CA 1.175 55.105 54.000 -0.117 0.000 0.653 283 D CB -1.558 39.169 40.800 -0.120 0.000 0.973 283 D HN 0.648 nan 8.370 nan 0.000 0.402 284 D N -1.432 118.963 120.400 -0.007 0.000 2.811 284 D HA -0.213 4.427 4.640 -0.000 0.000 0.231 284 D C 1.130 177.386 176.300 -0.073 0.000 1.157 284 D CA 1.283 55.288 54.000 0.008 0.000 0.716 284 D CB -1.560 39.256 40.800 0.026 0.000 1.077 284 D HN 0.417 nan 8.370 nan 0.000 0.428 285 T N -1.471 112.978 114.554 -0.176 0.000 2.867 285 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 285 T C 0.658 175.049 174.700 -0.515 0.000 1.057 285 T CA 1.155 62.991 62.100 -0.441 0.000 1.136 285 T CB 0.070 68.479 68.868 -0.764 0.000 0.874 285 T HN 0.303 nan 8.240 nan 0.000 0.466 286 Y N 0.452 120.758 120.300 0.010 0.000 2.602 286 Y HA 0.510 5.060 4.550 -0.000 0.000 0.342 286 Y C 0.616 176.538 175.900 0.037 0.000 1.029 286 Y CA -1.770 56.341 58.100 0.019 0.000 1.080 286 Y CB 0.978 39.450 38.460 0.021 0.000 1.284 286 Y HN -0.123 nan 8.280 nan 0.000 0.485 287 T N -2.783 111.897 114.554 0.211 0.000 2.944 287 T HA 0.318 4.668 4.350 -0.000 0.000 0.284 287 T C 0.951 175.725 174.700 0.123 0.000 1.010 287 T CA -0.862 61.320 62.100 0.137 0.000 1.025 287 T CB 1.691 70.615 68.868 0.093 0.000 1.079 287 T HN 0.719 nan 8.240 nan 0.000 0.516 288 K N 0.298 120.761 120.400 0.104 0.000 2.044 288 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 288 K C 2.161 178.799 176.600 0.062 0.000 1.049 288 K CA 1.732 58.073 56.287 0.090 0.000 0.927 288 K CB -0.210 32.339 32.500 0.082 0.000 0.713 288 K HN 0.574 nan 8.250 nan 0.000 0.443 289 K N 1.141 121.574 120.400 0.055 0.000 2.097 289 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 289 K C 1.874 178.488 176.600 0.023 0.000 1.049 289 K CA 1.693 58.003 56.287 0.037 0.000 0.933 289 K CB -0.082 32.439 32.500 0.035 0.000 0.717 289 K HN 0.290 nan 8.250 nan 0.000 0.442 290 Q N -0.512 119.307 119.800 0.032 0.000 2.123 290 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 290 Q C 1.998 177.970 176.000 -0.045 0.000 0.966 290 Q CA 1.338 57.142 55.803 0.000 0.000 0.845 290 Q CB 0.082 28.838 28.738 0.030 0.000 0.907 290 Q HN 0.103 nan 8.270 nan 0.000 0.439 291 V N 0.662 120.564 119.914 -0.020 0.000 2.295 291 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 291 V C 2.015 178.076 176.094 -0.055 0.000 1.049 291 V CA 1.310 63.579 62.300 -0.051 0.000 1.024 291 V CB -0.362 31.468 31.823 0.011 0.000 0.648 291 V HN 0.276 nan 8.190 nan 0.000 0.447 292 L N -0.466 120.747 121.223 -0.016 0.000 2.141 292 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 292 L C 2.538 179.413 176.870 0.008 0.000 1.094 292 L CA 1.672 56.510 54.840 -0.002 0.000 0.763 292 L CB -0.929 41.144 42.059 0.023 0.000 0.908 292 L HN 0.213 nan 8.230 nan 0.000 0.437 293 R N -1.520 118.973 120.500 -0.011 0.000 2.073 293 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 293 R C 2.126 178.395 176.300 -0.053 0.000 1.120 293 R CA 1.302 57.381 56.100 -0.034 0.000 0.967 293 R CB -0.427 29.843 30.300 -0.051 0.000 0.862 293 R HN 0.261 nan 8.270 nan 0.000 0.436 294 M N 1.461 121.012 119.600 -0.081 0.000 2.159 294 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 294 M C 1.970 178.193 176.300 -0.129 0.000 1.063 294 M CA 1.673 56.898 55.300 -0.125 0.000 1.110 294 M CB -0.292 32.190 32.600 -0.197 0.000 1.374 294 M HN 0.081 nan 8.290 nan 0.000 0.411 295 E N -1.201 118.935 120.200 -0.107 0.000 2.070 295 E HA -0.342 4.008 4.350 -0.000 0.000 0.197 295 E C 2.088 178.649 176.600 -0.066 0.000 1.004 295 E CA 2.032 58.364 56.400 -0.113 0.000 0.805 295 E CB -0.489 29.157 29.700 -0.090 0.000 0.744 295 E HN 0.828 nan 8.360 nan 0.000 0.451 296 H N -0.663 118.336 119.070 -0.119 0.000 2.353 296 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 296 H C 2.291 177.554 175.328 -0.108 0.000 1.090 296 H CA 1.244 57.230 56.048 -0.104 0.000 1.327 296 H CB 0.048 29.783 29.762 -0.045 0.000 1.383 296 H HN 0.245 nan 8.280 nan 0.000 0.508 297 L N 0.456 121.740 121.223 0.102 0.000 2.056 297 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 297 L C 2.351 179.296 176.870 0.125 0.000 1.078 297 L CA 1.126 56.027 54.840 0.102 0.000 0.749 297 L CB -0.631 41.484 42.059 0.094 0.000 0.901 297 L HN 0.217 nan 8.230 nan 0.000 0.433 298 V N -0.267 119.642 119.914 -0.008 0.000 2.287 298 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 298 V C 2.606 178.617 176.094 -0.139 0.000 1.053 298 V CA 2.152 64.420 62.300 -0.053 0.000 1.027 298 V CB -0.643 31.012 31.823 -0.280 0.000 0.646 298 V HN 0.440 nan 8.190 nan 0.000 0.447 299 L N -0.103 120.938 121.223 -0.304 0.000 2.043 299 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 299 L C 2.619 179.175 176.870 -0.522 0.000 1.075 299 L CA 2.304 56.761 54.840 -0.639 0.000 0.752 299 L CB -0.646 40.806 42.059 -1.012 0.000 0.891 299 L HN 0.369 nan 8.230 nan 0.000 0.432 300 K N 0.064 120.332 120.400 -0.220 0.000 2.025 300 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 300 K C 1.972 178.550 176.600 -0.036 0.000 1.049 300 K CA 1.436 57.691 56.287 -0.055 0.000 0.933 300 K CB 0.013 32.559 32.500 0.077 0.000 0.714 300 K HN 0.093 nan 8.250 nan 0.000 0.438 301 V N 1.751 121.656 119.914 -0.015 0.000 2.515 301 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 301 V C 1.996 178.061 176.094 -0.048 0.000 1.058 301 V CA 1.278 63.554 62.300 -0.041 0.000 1.064 301 V CB -0.226 31.553 31.823 -0.073 0.000 0.675 301 V HN 0.339 nan 8.190 nan 0.000 0.461 302 L N 0.625 121.808 121.223 -0.066 0.000 2.592 302 L HA 0.099 4.439 4.340 -0.000 0.000 0.227 302 L C 1.343 178.171 176.870 -0.070 0.000 1.127 302 L CA 0.720 55.508 54.840 -0.087 0.000 0.884 302 L CB -0.839 41.117 42.059 -0.171 0.000 1.065 302 L HN 0.657 nan 8.230 nan 0.000 0.457 303 T N -3.436 111.094 114.554 -0.040 0.000 3.760 303 T HA -0.332 4.017 4.350 -0.000 0.000 0.366 303 T C 0.418 175.233 174.700 0.191 0.000 0.761 303 T CA 0.707 62.851 62.100 0.074 0.000 1.887 303 T CB -2.748 66.163 68.868 0.072 0.000 1.811 303 T HN 0.374 nan 8.240 nan 0.000 0.749 304 F N -1.153 118.751 119.950 -0.076 0.000 3.006 304 F HA -0.160 4.367 4.527 0.000 0.000 0.289 304 F C 0.585 176.330 175.800 -0.093 0.000 0.772 304 F CA 1.174 59.121 58.000 -0.089 0.000 1.162 304 F CB -1.510 37.456 39.000 -0.057 0.000 1.382 304 F HN 0.499 nan 8.300 nan 0.000 0.406 305 D N 1.840 122.241 120.400 0.002 0.000 2.631 305 D HA 0.283 4.923 4.640 -0.000 0.000 0.227 305 D C 1.293 177.525 176.300 -0.114 0.000 1.146 305 D CA -0.058 53.933 54.000 -0.016 0.000 1.009 305 D CB 0.202 41.002 40.800 0.000 0.000 1.057 305 D HN 0.361 nan 8.370 nan 0.000 0.509 306 L N 0.136 121.258 121.223 -0.168 0.000 2.529 306 L HA 0.157 4.497 4.340 -0.000 0.000 0.223 306 L C 1.405 178.015 176.870 -0.433 0.000 1.113 306 L CA 0.126 54.753 54.840 -0.355 0.000 0.861 306 L CB 0.198 41.970 42.059 -0.478 0.000 1.012 306 L HN 0.113 nan 8.230 nan 0.000 0.461 307 A N 1.351 124.007 122.820 -0.273 0.000 3.063 307 A HA 0.561 4.880 4.320 -0.000 0.000 0.263 307 A C 0.605 178.142 177.584 -0.079 0.000 1.736 307 A CA -0.144 51.771 52.037 -0.204 0.000 1.408 307 A CB -0.657 18.449 19.000 0.177 0.000 1.108 307 A HN 0.209 nan 8.150 nan 0.000 0.621 308 A N 2.337 125.099 122.820 -0.096 0.000 2.304 308 A HA 0.739 5.059 4.320 -0.000 0.000 0.301 308 A C -2.625 174.929 177.584 -0.049 0.000 1.132 308 A CA -1.735 50.279 52.037 -0.038 0.000 0.819 308 A CB 0.217 19.227 19.000 0.018 0.000 1.094 308 A HN 0.441 nan 8.150 nan 0.000 0.492 309 P HA 0.355 nan 4.420 nan 0.000 0.271 309 P C -0.135 177.166 177.300 0.001 0.000 1.218 309 P CA 0.145 63.208 63.100 -0.063 0.000 0.780 309 P CB 0.978 32.671 31.700 -0.012 0.000 0.901 310 T N -2.576 111.956 114.554 -0.036 0.000 2.883 310 T HA 0.277 4.627 4.350 -0.000 0.000 0.296 310 T C 0.897 175.613 174.700 0.025 0.000 1.117 310 T CA -0.738 61.371 62.100 0.014 0.000 1.006 310 T CB 0.536 69.374 68.868 -0.051 0.000 1.191 310 T HN -0.047 nan 8.240 nan 0.000 0.508 311 V N 1.536 121.476 119.914 0.044 0.000 2.282 311 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 311 V C 2.815 178.799 176.094 -0.185 0.000 1.057 311 V CA 2.721 65.027 62.300 0.009 0.000 1.032 311 V CB -1.278 30.583 31.823 0.063 0.000 0.645 311 V HN 1.029 nan 8.190 nan 0.000 0.447 312 N N 0.011 118.429 118.700 -0.470 0.000 2.094 312 N HA -0.253 4.487 4.740 -0.000 0.000 0.191 312 N C 1.893 177.202 175.510 -0.335 0.000 1.023 312 N CA 1.985 54.771 53.050 -0.441 0.000 0.857 312 N CB -0.211 37.938 38.487 -0.563 0.000 1.013 312 N HN 0.595 nan 8.380 nan 0.000 0.426 313 Q N -1.539 118.074 119.800 -0.312 0.000 2.170 313 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 313 Q C 1.527 177.235 176.000 -0.488 0.000 0.976 313 Q CA 1.200 56.782 55.803 -0.367 0.000 0.858 313 Q CB -0.118 28.388 28.738 -0.387 0.000 0.907 313 Q HN 0.446 nan 8.270 nan 0.000 0.433 314 F N 0.224 119.960 119.950 -0.357 0.000 2.163 314 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 314 F C 1.977 177.226 175.800 -0.918 0.000 1.094 314 F CA 0.794 58.458 58.000 -0.561 0.000 1.290 314 F CB -0.287 38.413 39.000 -0.500 0.000 1.017 314 F HN 0.001 nan 8.300 nan 0.000 0.483 315 L N -0.742 120.126 121.223 -0.591 0.000 2.013 315 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 315 L C 2.472 178.605 176.870 -1.229 0.000 1.073 315 L CA 1.787 56.142 54.840 -0.808 0.000 0.753 315 L CB -1.049 40.632 42.059 -0.629 0.000 0.890 315 L HN 0.143 nan 8.230 nan 0.000 0.432 316 T N -0.999 113.035 114.554 -0.866 0.000 2.759 316 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 316 T C 1.879 176.386 174.700 -0.321 0.000 1.042 316 T CA 1.448 63.201 62.100 -0.578 0.000 1.140 316 T CB -0.056 68.627 68.868 -0.309 0.000 0.864 316 T HN 0.410 nan 8.240 nan 0.000 0.455 317 Q N -0.689 118.931 119.800 -0.299 0.000 2.083 317 Q HA -0.060 4.280 4.340 -0.000 0.000 0.198 317 Q C 2.063 178.099 176.000 0.060 0.000 0.969 317 Q CA 1.156 56.898 55.803 -0.103 0.000 0.838 317 Q CB -0.167 28.541 28.738 -0.050 0.000 0.900 317 Q HN 0.543 nan 8.270 nan 0.000 0.436 318 Y N -0.603 119.567 120.300 -0.216 0.000 2.274 318 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 318 Y C 1.945 177.660 175.900 -0.308 0.000 1.145 318 Y CA 0.248 58.125 58.100 -0.372 0.000 1.203 318 Y CB -0.594 37.572 38.460 -0.491 0.000 0.984 318 Y HN 0.121 nan 8.280 nan 0.000 0.533 319 F N -0.338 119.529 119.950 -0.139 0.000 2.250 319 F HA -0.177 4.350 4.527 -0.000 0.000 0.301 319 F C 2.133 177.955 175.800 0.037 0.000 1.077 319 F CA 0.497 58.457 58.000 -0.067 0.000 1.348 319 F CB -1.329 37.685 39.000 0.024 0.000 1.040 319 F HN 0.074 nan 8.300 nan 0.000 0.509 320 L N -1.123 120.263 121.223 0.271 0.000 2.362 320 L HA -0.185 4.155 4.340 -0.000 0.000 0.219 320 L C 2.009 178.931 176.870 0.086 0.000 1.134 320 L CA 0.885 55.831 54.840 0.177 0.000 0.807 320 L CB -0.663 41.487 42.059 0.153 0.000 0.927 320 L HN 0.242 nan 8.230 nan 0.000 0.447 321 H N -0.460 118.627 119.070 0.029 0.000 2.539 321 H HA 0.106 4.662 4.556 -0.000 0.000 0.267 321 H C 0.407 175.784 175.328 0.081 0.000 0.982 321 H CA -0.127 55.926 56.048 0.008 0.000 1.146 321 H CB 0.277 29.988 29.762 -0.084 0.000 1.382 321 H HN 0.483 nan 8.280 nan 0.000 0.577 322 Q N 1.314 121.254 119.800 0.235 0.000 2.340 322 Q HA 0.160 4.500 4.340 -0.000 0.000 0.249 322 Q C -0.196 175.872 176.000 0.114 0.000 0.957 322 Q CA 0.124 56.062 55.803 0.226 0.000 0.882 322 Q CB 1.099 29.965 28.738 0.214 0.000 1.235 322 Q HN 0.121 nan 8.270 nan 0.000 0.439 323 Q N 2.515 122.368 119.800 0.089 0.000 2.275 323 Q HA 0.358 4.698 4.340 -0.000 0.000 0.266 323 Q C -2.473 173.547 176.000 0.033 0.000 1.002 323 Q CA -1.573 54.258 55.803 0.047 0.000 0.761 323 Q CB 1.198 29.955 28.738 0.031 0.000 1.255 323 Q HN 0.416 nan 8.270 nan 0.000 0.446 324 P HA 0.513 nan 4.420 nan 0.000 0.282 324 P C -0.882 176.434 177.300 0.026 0.000 1.287 324 P CA -0.658 62.454 63.100 0.020 0.000 0.792 324 P CB 0.516 32.221 31.700 0.009 0.000 1.163 325 A N 1.149 123.983 122.820 0.022 0.000 2.498 325 A HA 0.168 4.488 4.320 -0.000 0.000 0.239 325 A C 0.454 178.025 177.584 -0.023 0.000 1.068 325 A CA -0.003 52.041 52.037 0.011 0.000 0.766 325 A CB -0.659 18.348 19.000 0.011 0.000 1.003 325 A HN 0.655 nan 8.150 nan 0.000 0.497 326 N N 1.250 119.917 118.700 -0.056 0.000 2.448 326 N HA 0.141 4.881 4.740 -0.000 0.000 0.279 326 N C 0.766 176.178 175.510 -0.162 0.000 1.025 326 N CA -0.082 52.916 53.050 -0.088 0.000 0.898 326 N CB 1.477 39.924 38.487 -0.067 0.000 1.303 326 N HN 0.740 nan 8.380 nan 0.000 0.495 327 C N 3.571 122.744 119.300 -0.211 0.000 2.419 327 C HA 0.054 4.514 4.460 -0.000 0.000 0.281 327 C C 2.017 176.737 174.990 -0.451 0.000 1.336 327 C CA 0.584 59.383 59.018 -0.365 0.000 1.770 327 C CB -0.621 26.817 27.740 -0.502 0.000 1.929 327 C HN 0.704 nan 8.230 nan 0.000 0.509 328 K N 1.154 121.361 120.400 -0.323 0.000 2.062 328 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 328 K C 2.148 178.691 176.600 -0.095 0.000 1.051 328 K CA 1.409 57.586 56.287 -0.184 0.000 0.941 328 K CB -0.227 32.215 32.500 -0.098 0.000 0.719 328 K HN 0.438 nan 8.250 nan 0.000 0.440 329 V N 2.026 121.875 119.914 -0.109 0.000 2.332 329 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 329 V C 1.985 178.021 176.094 -0.096 0.000 1.055 329 V CA 1.845 64.097 62.300 -0.080 0.000 1.038 329 V CB -0.444 31.330 31.823 -0.081 0.000 0.651 329 V HN 0.341 nan 8.190 nan 0.000 0.450 330 E N 0.063 120.093 120.200 -0.282 0.000 2.031 330 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 330 E C 2.451 179.069 176.600 0.031 0.000 0.994 330 E CA 1.621 57.698 56.400 -0.539 0.000 0.800 330 E CB -0.262 29.023 29.700 -0.692 0.000 0.752 330 E HN 0.506 nan 8.360 nan 0.000 0.447 331 S N 1.027 116.794 115.700 0.111 0.000 2.382 331 S HA -0.135 4.334 4.470 -0.000 0.000 0.228 331 S C 1.906 176.673 174.600 0.278 0.000 1.027 331 S CA 0.641 59.039 58.200 0.330 0.000 0.991 331 S CB -0.169 63.299 63.200 0.447 0.000 0.823 331 S HN 0.116 nan 8.310 nan 0.000 0.469 332 L N 1.811 123.127 121.223 0.155 0.000 2.093 332 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 332 L C 2.326 179.261 176.870 0.108 0.000 1.085 332 L CA 1.697 56.606 54.840 0.115 0.000 0.755 332 L CB -1.059 41.038 42.059 0.063 0.000 0.904 332 L HN 0.236 nan 8.230 nan 0.000 0.435 333 A N -0.496 122.432 122.820 0.180 0.000 1.877 333 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 333 A C 2.250 179.950 177.584 0.193 0.000 1.186 333 A CA 2.246 54.437 52.037 0.256 0.000 0.620 333 A CB -0.569 18.773 19.000 0.568 0.000 0.822 333 A HN 0.526 nan 8.150 nan 0.000 0.443 334 M N -1.884 117.878 119.600 0.270 0.000 2.080 334 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 334 M C 2.178 178.428 176.300 -0.084 0.000 1.068 334 M CA 2.052 57.469 55.300 0.194 0.000 1.109 334 M CB -0.636 32.184 32.600 0.368 0.000 1.342 334 M HN 0.514 nan 8.290 nan 0.000 0.405 335 F N 1.686 121.281 119.950 -0.593 0.000 2.095 335 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 335 F C 1.864 177.334 175.800 -0.550 0.000 1.104 335 F CA 1.642 58.973 58.000 -1.115 0.000 1.232 335 F CB -0.458 37.904 39.000 -1.064 0.000 0.987 335 F HN -0.033 nan 8.300 nan 0.000 0.475 336 L N -0.071 120.823 121.223 -0.547 0.000 2.046 336 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 336 L C 2.854 179.471 176.870 -0.421 0.000 1.077 336 L CA 1.355 55.845 54.840 -0.583 0.000 0.747 336 L CB -1.625 40.211 42.059 -0.371 0.000 0.896 336 L HN 0.337 nan 8.230 nan 0.000 0.432 337 G N -0.716 107.946 108.800 -0.230 0.000 2.418 337 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 337 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 337 G C 1.462 176.273 174.900 -0.148 0.000 1.158 337 G CA 0.592 45.618 45.100 -0.124 0.000 0.771 337 G HN 0.362 nan 8.290 nan 0.000 0.545 338 E N -0.120 119.978 120.200 -0.171 0.000 2.058 338 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 338 E C 2.597 178.998 176.600 -0.331 0.000 0.997 338 E CA 0.620 56.881 56.400 -0.232 0.000 0.801 338 E CB -0.207 29.400 29.700 -0.155 0.000 0.746 338 E HN 0.404 nan 8.360 nan 0.000 0.450 339 L N 0.738 121.677 121.223 -0.474 0.000 2.089 339 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 339 L C 2.688 179.328 176.870 -0.383 0.000 1.079 339 L CA 1.539 56.104 54.840 -0.458 0.000 0.758 339 L CB -0.689 41.025 42.059 -0.575 0.000 0.891 339 L HN 0.262 nan 8.230 nan 0.000 0.433 340 S N -0.255 115.159 115.700 -0.477 0.000 2.447 340 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 340 S C 1.870 176.312 174.600 -0.264 0.000 1.006 340 S CA 0.690 58.493 58.200 -0.662 0.000 0.957 340 S CB -0.473 62.202 63.200 -0.875 0.000 0.773 340 S HN 0.417 nan 8.310 nan 0.000 0.507 341 L N 0.507 121.602 121.223 -0.214 0.000 2.201 341 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 341 L C 2.386 179.226 176.870 -0.051 0.000 1.105 341 L CA 0.691 55.452 54.840 -0.133 0.000 0.775 341 L CB -0.455 41.466 42.059 -0.230 0.000 0.913 341 L HN 0.340 nan 8.230 nan 0.000 0.440 342 I N -0.672 119.857 120.570 -0.068 0.000 2.333 342 I HA -0.115 4.055 4.170 -0.000 0.000 0.246 342 I C 0.355 176.517 176.117 0.076 0.000 1.106 342 I CA 1.096 62.388 61.300 -0.015 0.000 1.411 342 I CB -0.543 37.391 38.000 -0.110 0.000 1.082 342 I HN 0.173 nan 8.210 nan 0.000 0.420 343 D N 1.633 122.112 120.400 0.131 0.000 2.443 343 D HA 0.338 4.978 4.640 -0.000 0.000 0.221 343 D C 1.135 177.542 176.300 0.178 0.000 1.097 343 D CA 0.009 54.123 54.000 0.190 0.000 0.865 343 D CB 1.885 42.842 40.800 0.261 0.000 1.034 343 D HN 0.032 nan 8.370 nan 0.000 0.511 344 A N 2.456 125.327 122.820 0.085 0.000 1.972 344 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 344 A C 1.060 178.622 177.584 -0.037 0.000 1.169 344 A CA 1.037 53.090 52.037 0.027 0.000 0.635 344 A CB 0.074 19.042 19.000 -0.053 0.000 0.810 344 A HN 0.363 nan 8.150 nan 0.000 0.446 345 D N -0.809 119.559 120.400 -0.054 0.000 2.373 345 D HA 0.336 4.975 4.640 -0.000 0.000 0.227 345 D C -2.038 174.188 176.300 -0.123 0.000 1.091 345 D CA -1.927 52.008 54.000 -0.108 0.000 0.840 345 D CB 1.542 42.287 40.800 -0.092 0.000 1.060 345 D HN 0.141 nan 8.370 nan 0.000 0.502 346 P HA 0.059 nan 4.420 nan 0.000 0.275 346 P C 0.543 177.621 177.300 -0.371 0.000 1.310 346 P CA -0.029 62.856 63.100 -0.357 0.000 0.904 346 P CB 0.178 31.640 31.700 -0.395 0.000 1.381 347 Y N -0.218 120.116 120.300 0.056 0.000 2.509 347 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 347 Y C 2.134 178.060 175.900 0.045 0.000 1.133 347 Y CA 0.471 58.648 58.100 0.130 0.000 1.283 347 Y CB -1.021 37.511 38.460 0.121 0.000 1.001 347 Y HN -0.143 nan 8.280 nan 0.000 0.555 348 L N 0.949 122.213 121.223 0.067 0.000 2.261 348 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 348 L C 2.263 179.095 176.870 -0.064 0.000 1.114 348 L CA 1.592 56.449 54.840 0.027 0.000 0.777 348 L CB -0.766 41.293 42.059 0.001 0.000 0.910 348 L HN 0.300 nan 8.230 nan 0.000 0.440 349 K N -2.114 118.144 120.400 -0.237 0.000 2.432 349 K HA -0.097 4.223 4.320 -0.000 0.000 0.196 349 K C -0.358 176.003 176.600 -0.399 0.000 1.038 349 K CA 0.383 56.451 56.287 -0.366 0.000 0.986 349 K CB -0.174 32.003 32.500 -0.539 0.000 0.782 349 K HN 0.102 nan 8.250 nan 0.000 0.485 350 Y N 1.462 121.768 120.300 0.010 0.000 2.360 350 Y HA 0.356 4.906 4.550 -0.000 0.000 0.337 350 Y C 0.414 176.320 175.900 0.010 0.000 1.039 350 Y CA -1.399 56.703 58.100 0.002 0.000 1.109 350 Y CB 1.190 39.672 38.460 0.037 0.000 1.201 350 Y HN -0.184 nan 8.280 nan 0.000 0.458 351 L N 5.135 126.442 121.223 0.141 0.000 2.439 351 L HA 0.152 4.492 4.340 -0.000 0.000 0.269 351 L C -1.378 175.517 176.870 0.042 0.000 1.179 351 L CA -1.494 53.386 54.840 0.068 0.000 0.828 351 L CB 0.745 42.819 42.059 0.025 0.000 1.106 351 L HN 0.469 nan 8.230 nan 0.000 0.467 352 P HA -0.228 nan 4.420 nan 0.000 0.216 352 P C 1.569 178.822 177.300 -0.079 0.000 1.154 352 P CA 1.705 64.845 63.100 0.065 0.000 0.865 352 P CB 0.114 31.936 31.700 0.203 0.000 0.789 353 S N -1.560 113.882 115.700 -0.430 0.000 2.399 353 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 353 S C 1.948 176.516 174.600 -0.052 0.000 1.022 353 S CA 1.491 59.292 58.200 -0.665 0.000 0.983 353 S CB -1.656 60.998 63.200 -0.909 0.000 0.803 353 S HN -0.023 nan 8.310 nan 0.000 0.480 354 V N 1.971 121.787 119.914 -0.163 0.000 2.346 354 V HA -0.002 4.118 4.120 -0.000 0.000 0.244 354 V C 2.443 178.405 176.094 -0.220 0.000 1.037 354 V CA 1.409 63.506 62.300 -0.339 0.000 1.029 354 V CB -0.723 30.889 31.823 -0.351 0.000 0.663 354 V HN 0.447 nan 8.190 nan 0.000 0.454 355 I N 0.870 121.372 120.570 -0.113 0.000 2.208 355 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 355 I C 2.678 178.780 176.117 -0.024 0.000 1.097 355 I CA 1.665 62.911 61.300 -0.091 0.000 1.363 355 I CB -0.566 37.416 38.000 -0.030 0.000 1.051 355 I HN 0.300 nan 8.210 nan 0.000 0.413 356 A N 0.817 123.668 122.820 0.052 0.000 1.933 356 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 356 A C 2.426 180.255 177.584 0.408 0.000 1.175 356 A CA 1.859 53.996 52.037 0.167 0.000 0.628 356 A CB -1.354 17.676 19.000 0.050 0.000 0.814 356 A HN 0.479 nan 8.150 nan 0.000 0.444 357 G N -0.503 108.500 108.800 0.338 0.000 2.421 357 G HA2 0.013 3.973 3.960 -0.000 0.000 0.216 357 G HA3 0.013 3.973 3.960 -0.000 0.000 0.216 357 G C 1.760 176.598 174.900 -0.103 0.000 1.171 357 G CA 1.424 46.539 45.100 0.025 0.000 0.775 357 G HN 0.772 nan 8.290 nan 0.000 0.543 358 A N 1.183 123.918 122.820 -0.141 0.000 1.877 358 A HA 0.289 4.609 4.320 -0.000 0.000 0.216 358 A C 2.823 180.428 177.584 0.034 0.000 1.186 358 A CA 2.295 54.263 52.037 -0.115 0.000 0.620 358 A CB -0.845 18.042 19.000 -0.188 0.000 0.822 358 A HN 0.792 nan 8.150 nan 0.000 0.443 359 A N -1.329 121.530 122.820 0.066 0.000 1.933 359 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 359 A C 2.042 179.767 177.584 0.234 0.000 1.175 359 A CA 1.644 53.737 52.037 0.094 0.000 0.628 359 A CB -0.681 18.357 19.000 0.063 0.000 0.814 359 A HN 0.666 nan 8.150 nan 0.000 0.444 360 F N 0.182 120.288 119.950 0.261 0.000 2.146 360 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 360 F C 2.167 178.155 175.800 0.314 0.000 1.096 360 F CA 2.058 60.285 58.000 0.378 0.000 1.275 360 F CB -0.691 38.665 39.000 0.592 0.000 1.008 360 F HN 0.507 nan 8.300 nan 0.000 0.480 361 H N -0.278 118.872 119.070 0.134 0.000 2.293 361 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 361 H C 2.142 177.469 175.328 -0.001 0.000 1.082 361 H CA 2.338 58.407 56.048 0.034 0.000 1.308 361 H CB -0.672 29.120 29.762 0.049 0.000 1.375 361 H HN 0.273 nan 8.280 nan 0.000 0.495 362 L N 0.578 121.764 121.223 -0.062 0.000 2.043 362 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 362 L C 2.437 179.292 176.870 -0.024 0.000 1.075 362 L CA 2.105 56.928 54.840 -0.028 0.000 0.752 362 L CB -1.385 40.717 42.059 0.070 0.000 0.891 362 L HN 0.475 nan 8.230 nan 0.000 0.432 363 A N -1.011 121.777 122.820 -0.055 0.000 1.873 363 A HA -0.175 4.144 4.320 -0.000 0.000 0.215 363 A C 2.257 179.768 177.584 -0.122 0.000 1.186 363 A CA 1.715 53.724 52.037 -0.047 0.000 0.616 363 A CB -0.972 18.035 19.000 0.011 0.000 0.823 363 A HN 0.451 nan 8.150 nan 0.000 0.442 364 L N -1.737 119.319 121.223 -0.280 0.000 2.046 364 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 364 L C 2.344 179.101 176.870 -0.189 0.000 1.077 364 L CA 2.290 56.944 54.840 -0.310 0.000 0.747 364 L CB -0.675 41.045 42.059 -0.565 0.000 0.896 364 L HN 0.532 nan 8.230 nan 0.000 0.432 365 Y N -0.251 119.840 120.300 -0.349 0.000 2.163 365 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 365 Y C 2.457 178.285 175.900 -0.120 0.000 1.136 365 Y CA 2.251 60.192 58.100 -0.265 0.000 1.147 365 Y CB -0.663 37.553 38.460 -0.406 0.000 0.987 365 Y HN 0.171 nan 8.280 nan 0.000 0.509 366 T N -0.442 114.067 114.554 -0.074 0.000 2.684 366 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 366 T C 1.972 176.610 174.700 -0.104 0.000 1.036 366 T CA 1.929 64.002 62.100 -0.043 0.000 1.148 366 T CB -0.658 68.303 68.868 0.156 0.000 0.863 366 T HN 0.199 nan 8.240 nan 0.000 0.436 367 V N 1.373 121.235 119.914 -0.087 0.000 2.379 367 V HA -0.040 4.080 4.120 -0.000 0.000 0.243 367 V C 2.724 178.753 176.094 -0.109 0.000 1.035 367 V CA 1.924 64.177 62.300 -0.078 0.000 1.035 367 V CB -0.569 31.218 31.823 -0.060 0.000 0.673 367 V HN 0.700 nan 8.190 nan 0.000 0.457 368 T N -3.740 110.735 114.554 -0.132 0.000 3.010 368 T HA 0.370 4.720 4.350 -0.000 0.000 0.257 368 T C 1.556 176.173 174.700 -0.138 0.000 1.020 368 T CA 1.047 63.081 62.100 -0.111 0.000 0.938 368 T CB 0.963 69.784 68.868 -0.079 0.000 1.049 368 T HN 0.868 nan 8.240 nan 0.000 0.522 369 G N 1.355 110.009 108.800 -0.244 0.000 2.234 369 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 369 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 369 G C 0.052 174.920 174.900 -0.054 0.000 0.987 369 G CA 0.403 45.341 45.100 -0.269 0.000 0.625 369 G HN 0.710 nan 8.290 nan 0.000 0.532 370 Q N 0.169 119.959 119.800 -0.017 0.000 2.316 370 Q HA 0.685 5.025 4.340 -0.000 0.000 0.215 370 Q C -0.024 176.057 176.000 0.134 0.000 1.020 370 Q CA 0.091 55.932 55.803 0.063 0.000 0.970 370 Q CB 1.087 29.838 28.738 0.022 0.000 1.187 370 Q HN 0.233 nan 8.270 nan 0.000 0.546 371 S N -0.542 115.268 115.700 0.183 0.000 2.600 371 S HA 0.240 4.710 4.470 -0.000 0.000 0.300 371 S C -1.344 173.484 174.600 0.379 0.000 1.087 371 S CA -0.798 57.609 58.200 0.344 0.000 0.965 371 S CB 0.775 64.174 63.200 0.330 0.000 1.089 371 S HN 0.607 nan 8.310 nan 0.000 0.496 372 W N 5.604 127.127 121.300 0.372 0.000 2.571 372 W HA -0.042 4.618 4.660 -0.000 0.000 0.351 372 W C -2.540 174.065 176.519 0.144 0.000 1.106 372 W CA -0.491 56.986 57.345 0.220 0.000 1.158 372 W CB 0.076 29.593 29.460 0.095 0.000 1.161 372 W HN 0.339 nan 8.180 nan 0.000 0.578 373 P HA -0.054 nan 4.420 nan 0.000 0.275 373 P C 0.423 177.539 177.300 -0.307 0.000 1.228 373 P CA 0.248 63.256 63.100 -0.154 0.000 0.786 373 P CB 1.104 32.762 31.700 -0.070 0.000 0.927 374 E N 2.858 122.985 120.200 -0.121 0.000 2.114 374 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 374 E C 1.747 178.280 176.600 -0.113 0.000 1.008 374 E CA 2.667 59.016 56.400 -0.085 0.000 0.810 374 E CB -0.962 28.724 29.700 -0.023 0.000 0.739 374 E HN 0.452 nan 8.360 nan 0.000 0.456 375 S N -0.228 115.423 115.700 -0.082 0.000 2.400 375 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 375 S C 2.074 176.583 174.600 -0.152 0.000 1.025 375 S CA 1.351 59.540 58.200 -0.018 0.000 0.993 375 S CB -0.544 62.737 63.200 0.135 0.000 0.808 375 S HN 0.377 nan 8.310 nan 0.000 0.478 376 L N 0.388 121.326 121.223 -0.474 0.000 2.341 376 L HA 0.204 4.544 4.340 -0.000 0.000 0.214 376 L C 2.377 178.965 176.870 -0.470 0.000 1.115 376 L CA 0.459 54.814 54.840 -0.809 0.000 0.820 376 L CB -0.425 40.683 42.059 -1.584 0.000 0.944 376 L HN 0.311 nan 8.230 nan 0.000 0.452 377 I N -0.319 120.067 120.570 -0.306 0.000 2.179 377 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 377 I C 2.654 178.749 176.117 -0.036 0.000 1.088 377 I CA 1.310 62.606 61.300 -0.006 0.000 1.357 377 I CB -0.317 37.710 38.000 0.044 0.000 1.051 377 I HN 0.209 nan 8.210 nan 0.000 0.409 378 R N 0.734 121.193 120.500 -0.068 0.000 2.096 378 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 378 R C 2.365 178.631 176.300 -0.057 0.000 1.127 378 R CA 1.315 57.391 56.100 -0.040 0.000 0.968 378 R CB -0.246 30.041 30.300 -0.023 0.000 0.861 378 R HN 0.318 nan 8.270 nan 0.000 0.440 379 K N 0.257 120.589 120.400 -0.113 0.000 2.001 379 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 379 K C 1.859 178.358 176.600 -0.169 0.000 1.048 379 K CA 1.920 58.108 56.287 -0.164 0.000 0.932 379 K CB 0.066 32.391 32.500 -0.292 0.000 0.715 379 K HN 0.259 nan 8.250 nan 0.000 0.437 380 T N -4.185 110.266 114.554 -0.172 0.000 3.014 380 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 380 T C 1.372 175.885 174.700 -0.312 0.000 1.060 380 T CA 0.618 62.602 62.100 -0.194 0.000 1.040 380 T CB 0.534 69.279 68.868 -0.204 0.000 0.971 380 T HN 0.418 nan 8.240 nan 0.000 0.497 381 G N 0.784 109.509 108.800 -0.125 0.000 2.184 381 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 381 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 381 G C -0.217 174.719 174.900 0.061 0.000 0.975 381 G CA 0.270 45.336 45.100 -0.057 0.000 0.642 381 G HN 0.603 nan 8.290 nan 0.000 0.536 382 Y N 1.813 122.214 120.300 0.167 0.000 2.304 382 Y HA 0.599 5.149 4.550 -0.000 0.000 0.328 382 Y C 1.169 177.195 175.900 0.208 0.000 1.123 382 Y CA -0.622 57.544 58.100 0.110 0.000 1.218 382 Y CB 1.265 39.718 38.460 -0.010 0.000 1.207 382 Y HN 0.350 nan 8.280 nan 0.000 0.495 383 T N -0.992 113.676 114.554 0.190 0.000 2.910 383 T HA 0.332 4.682 4.350 -0.000 0.000 0.287 383 T C 0.663 175.272 174.700 -0.152 0.000 1.050 383 T CA -0.839 61.330 62.100 0.115 0.000 1.011 383 T CB 1.163 70.085 68.868 0.090 0.000 1.195 383 T HN 0.335 nan 8.240 nan 0.000 0.540 384 L N 0.485 121.630 121.223 -0.131 0.000 2.127 384 L HA 0.062 4.402 4.340 -0.000 0.000 0.211 384 L C 2.585 179.321 176.870 -0.222 0.000 1.089 384 L CA 1.799 56.472 54.840 -0.278 0.000 0.757 384 L CB -1.413 40.514 42.059 -0.220 0.000 0.899 384 L HN 0.946 nan 8.230 nan 0.000 0.434 385 E N -0.856 119.269 120.200 -0.125 0.000 2.072 385 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 385 E C 2.314 178.846 176.600 -0.113 0.000 0.985 385 E CA 1.362 57.703 56.400 -0.099 0.000 0.801 385 E CB -0.031 29.640 29.700 -0.049 0.000 0.750 385 E HN 0.566 nan 8.360 nan 0.000 0.452 386 S N -0.459 115.175 115.700 -0.111 0.000 2.436 386 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 386 S C 1.904 176.364 174.600 -0.234 0.000 1.014 386 S CA 0.489 58.616 58.200 -0.120 0.000 0.950 386 S CB -0.221 62.953 63.200 -0.043 0.000 0.784 386 S HN 0.272 nan 8.310 nan 0.000 0.504 387 L N 0.667 121.695 121.223 -0.324 0.000 2.418 387 L HA 0.159 4.498 4.340 -0.000 0.000 0.218 387 L C 2.576 179.254 176.870 -0.320 0.000 1.125 387 L CA 0.545 55.132 54.840 -0.422 0.000 0.835 387 L CB -0.368 41.342 42.059 -0.582 0.000 0.953 387 L HN 0.306 nan 8.230 nan 0.000 0.454 388 K N 1.105 121.359 120.400 -0.243 0.000 2.032 388 K HA -0.223 4.097 4.320 -0.000 0.000 0.218 388 K C -0.562 175.953 176.600 -0.142 0.000 1.054 388 K CA 2.208 58.387 56.287 -0.180 0.000 0.941 388 K CB -0.894 31.528 32.500 -0.130 0.000 0.720 388 K HN 0.119 nan 8.250 nan 0.000 0.449 389 P HA -0.195 nan 4.420 nan 0.000 0.215 389 P C 1.470 178.701 177.300 -0.115 0.000 1.157 389 P CA 1.246 64.327 63.100 -0.032 0.000 0.874 389 P CB -0.124 31.619 31.700 0.072 0.000 0.790 390 C N -1.189 117.863 119.300 -0.415 0.000 2.429 390 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 390 C C 2.493 177.300 174.990 -0.305 0.000 1.262 390 C CA 0.496 59.030 59.018 -0.807 0.000 1.733 390 C CB -2.035 25.069 27.740 -1.059 0.000 2.010 390 C HN 0.076 nan 8.230 nan 0.000 0.483 391 L N 1.142 122.229 121.223 -0.227 0.000 2.017 391 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 391 L C 2.524 179.391 176.870 -0.005 0.000 1.073 391 L CA 2.115 56.889 54.840 -0.109 0.000 0.745 391 L CB -1.062 40.905 42.059 -0.152 0.000 0.894 391 L HN 0.357 nan 8.230 nan 0.000 0.432 392 M N -1.450 118.143 119.600 -0.010 0.000 2.159 392 M HA -0.172 4.307 4.480 -0.000 0.000 0.263 392 M C 1.804 178.159 176.300 0.093 0.000 1.063 392 M CA 1.283 56.622 55.300 0.064 0.000 1.110 392 M CB -1.201 31.419 32.600 0.034 0.000 1.374 392 M HN 0.197 nan 8.290 nan 0.000 0.411 393 D N 0.866 121.301 120.400 0.058 0.000 2.084 393 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 393 D C 2.132 178.555 176.300 0.205 0.000 0.985 393 D CA 1.031 55.081 54.000 0.084 0.000 0.826 393 D CB -0.238 40.570 40.800 0.012 0.000 0.978 393 D HN 0.191 nan 8.370 nan 0.000 0.456 394 L N 0.562 121.915 121.223 0.217 0.000 2.083 394 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 394 L C 2.244 179.250 176.870 0.228 0.000 1.083 394 L CA 1.638 56.600 54.840 0.205 0.000 0.752 394 L CB -0.630 41.464 42.059 0.058 0.000 0.899 394 L HN 0.085 nan 8.230 nan 0.000 0.433 395 H N -1.040 118.100 119.070 0.117 0.000 2.319 395 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 395 H C 2.127 177.536 175.328 0.135 0.000 1.092 395 H CA 1.981 58.117 56.048 0.146 0.000 1.302 395 H CB 0.115 29.930 29.762 0.089 0.000 1.373 395 H HN 0.343 nan 8.280 nan 0.000 0.497 396 Q N -0.369 119.464 119.800 0.054 0.000 2.016 396 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 396 Q C 2.457 178.486 176.000 0.048 0.000 0.978 396 Q CA 1.875 57.660 55.803 -0.029 0.000 0.833 396 Q CB -0.833 27.912 28.738 0.011 0.000 0.895 396 Q HN 0.506 nan 8.270 nan 0.000 0.427 397 T N 1.215 115.847 114.554 0.130 0.000 2.699 397 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 397 T C 1.589 176.378 174.700 0.149 0.000 1.036 397 T CA 1.487 63.673 62.100 0.144 0.000 1.147 397 T CB -0.453 68.522 68.868 0.180 0.000 0.862 397 T HN 0.251 nan 8.240 nan 0.000 0.446 398 Y N 1.723 122.028 120.300 0.007 0.000 2.145 398 Y HA -0.033 4.517 4.550 -0.000 0.000 0.286 398 Y C 2.068 177.986 175.900 0.031 0.000 1.145 398 Y CA 0.700 58.812 58.100 0.021 0.000 1.148 398 Y CB -0.919 37.589 38.460 0.080 0.000 0.981 398 Y HN 0.174 nan 8.280 nan 0.000 0.507 399 L N -0.154 121.060 121.223 -0.016 0.000 2.131 399 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 399 L C 2.028 178.877 176.870 -0.034 0.000 1.092 399 L CA 1.722 56.485 54.840 -0.127 0.000 0.759 399 L CB -0.361 41.566 42.059 -0.221 0.000 0.903 399 L HN 0.094 nan 8.230 nan 0.000 0.435 400 K N -0.567 119.847 120.400 0.023 0.000 2.404 400 K HA 0.164 4.484 4.320 -0.000 0.000 0.194 400 K C 1.974 178.641 176.600 0.111 0.000 1.023 400 K CA 0.422 56.743 56.287 0.058 0.000 1.094 400 K CB 0.217 32.756 32.500 0.064 0.000 0.841 400 K HN 0.173 nan 8.250 nan 0.000 0.523 401 A N 2.611 125.511 122.820 0.133 0.000 1.917 401 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 401 A C -0.596 177.086 177.584 0.163 0.000 1.182 401 A CA 1.300 53.431 52.037 0.156 0.000 0.633 401 A CB -1.277 17.840 19.000 0.195 0.000 0.819 401 A HN 0.145 nan 8.150 nan 0.000 0.448 402 P HA -0.086 nan 4.420 nan 0.000 0.225 402 P C 0.935 178.296 177.300 0.102 0.000 1.148 402 P CA 1.144 64.313 63.100 0.115 0.000 0.779 402 P CB 0.058 31.808 31.700 0.084 0.000 0.780 403 Q N -2.817 117.045 119.800 0.103 0.000 2.319 403 Q HA 0.050 4.390 4.340 -0.000 0.000 0.209 403 Q C 0.687 176.747 176.000 0.100 0.000 0.884 403 Q CA 0.048 55.900 55.803 0.082 0.000 0.938 403 Q CB -0.501 28.270 28.738 0.054 0.000 1.098 403 Q HN 0.382 nan 8.270 nan 0.000 0.517 404 H N -0.530 118.568 119.070 0.047 0.000 2.790 404 H HA 0.145 4.701 4.556 -0.000 0.000 0.358 404 H C 0.806 176.161 175.328 0.045 0.000 1.103 404 H CA 0.674 56.748 56.048 0.044 0.000 1.426 404 H CB 1.321 31.113 29.762 0.050 0.000 1.424 404 H HN 0.211 nan 8.280 nan 0.000 0.599 405 A N 4.428 127.173 122.820 -0.125 0.000 1.972 405 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 405 A C 0.918 178.625 177.584 0.206 0.000 1.169 405 A CA 0.983 53.036 52.037 0.026 0.000 0.635 405 A CB -0.027 18.938 19.000 -0.059 0.000 0.810 405 A HN 0.675 nan 8.150 nan 0.000 0.446 406 Q N -0.498 119.612 119.800 0.517 0.000 2.257 406 Q HA 0.482 4.822 4.340 -0.000 0.000 0.255 406 Q C 0.148 176.265 176.000 0.195 0.000 0.920 406 Q CA 0.027 56.011 55.803 0.301 0.000 0.927 406 Q CB 1.417 30.299 28.738 0.241 0.000 1.229 406 Q HN 0.341 nan 8.270 nan 0.000 0.433 407 Q N 0.424 120.307 119.800 0.138 0.000 2.113 407 Q HA 0.204 4.544 4.340 -0.000 0.000 0.225 407 Q C 0.554 176.625 176.000 0.118 0.000 0.786 407 Q CA 0.075 55.952 55.803 0.124 0.000 0.989 407 Q CB 0.958 29.769 28.738 0.121 0.000 1.174 407 Q HN 0.552 nan 8.270 nan 0.000 0.470 408 S N 0.856 116.621 115.700 0.108 0.000 2.399 408 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 408 S C 1.897 176.577 174.600 0.134 0.000 1.022 408 S CA 0.789 59.053 58.200 0.107 0.000 0.983 408 S CB 0.049 63.305 63.200 0.094 0.000 0.803 408 S HN 0.318 nan 8.310 nan 0.000 0.480 409 I N 0.953 121.611 120.570 0.146 0.000 2.233 409 I HA -0.139 4.031 4.170 -0.000 0.000 0.243 409 I C 2.689 179.049 176.117 0.405 0.000 1.093 409 I CA 1.024 62.471 61.300 0.245 0.000 1.380 409 I CB -0.238 37.828 38.000 0.110 0.000 1.067 409 I HN 0.146 nan 8.210 nan 0.000 0.413 410 R N 0.513 121.225 120.500 0.354 0.000 2.117 410 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 410 R C 2.218 178.638 176.300 0.200 0.000 1.143 410 R CA 1.372 57.679 56.100 0.345 0.000 0.968 410 R CB -0.154 30.306 30.300 0.267 0.000 0.863 410 R HN 0.380 nan 8.270 nan 0.000 0.444 411 E N 0.371 120.669 120.200 0.164 0.000 2.046 411 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 411 E C 1.799 178.461 176.600 0.104 0.000 0.982 411 E CA 0.891 57.358 56.400 0.112 0.000 0.800 411 E CB -0.175 29.580 29.700 0.092 0.000 0.756 411 E HN 0.294 nan 8.360 nan 0.000 0.449 412 K N 0.275 120.748 120.400 0.121 0.000 2.063 412 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 412 K C 1.519 178.121 176.600 0.003 0.000 1.048 412 K CA 1.231 57.553 56.287 0.059 0.000 0.928 412 K CB -0.186 32.332 32.500 0.029 0.000 0.713 412 K HN 0.085 nan 8.250 nan 0.000 0.442 413 Y N 0.897 121.203 120.300 0.010 0.000 2.502 413 Y HA 0.081 4.631 4.550 -0.000 0.000 0.295 413 Y C 1.434 177.308 175.900 -0.044 0.000 1.193 413 Y CA 0.459 58.521 58.100 -0.063 0.000 1.295 413 Y CB 0.358 38.624 38.460 -0.323 0.000 1.059 413 Y HN 0.037 nan 8.280 nan 0.000 0.514 414 K N -0.148 120.297 120.400 0.075 0.000 2.305 414 K HA -0.059 4.261 4.320 -0.000 0.000 0.199 414 K C 0.791 177.413 176.600 0.036 0.000 1.047 414 K CA 0.045 56.356 56.287 0.041 0.000 0.976 414 K CB 0.062 32.582 32.500 0.034 0.000 0.765 414 K HN 0.175 nan 8.250 nan 0.000 0.474 415 N N 0.943 119.672 118.700 0.047 0.000 2.453 415 N HA -0.065 4.674 4.740 -0.000 0.000 0.253 415 N C 0.873 176.340 175.510 -0.072 0.000 1.252 415 N CA 0.256 53.298 53.050 -0.014 0.000 0.917 415 N CB 1.143 39.609 38.487 -0.034 0.000 1.117 415 N HN 0.050 nan 8.380 nan 0.000 0.442 416 S N 2.721 118.343 115.700 -0.130 0.000 2.419 416 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 416 S C 1.693 176.077 174.600 -0.361 0.000 1.016 416 S CA 0.955 59.038 58.200 -0.195 0.000 0.974 416 S CB -0.118 62.987 63.200 -0.158 0.000 0.786 416 S HN 0.734 nan 8.310 nan 0.000 0.492 417 K N 0.483 120.637 120.400 -0.409 0.000 2.152 417 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 417 K C 0.243 176.417 176.600 -0.709 0.000 1.048 417 K CA 1.239 57.161 56.287 -0.608 0.000 0.933 417 K CB -0.180 31.863 32.500 -0.762 0.000 0.721 417 K HN 0.557 nan 8.250 nan 0.000 0.447 418 Y N 0.211 120.404 120.300 -0.179 0.000 2.751 418 Y HA 0.187 4.737 4.550 -0.000 0.000 0.289 418 Y C -0.599 175.392 175.900 0.152 0.000 1.110 418 Y CA -0.625 57.488 58.100 0.022 0.000 1.251 418 Y CB -0.406 38.002 38.460 -0.087 0.000 1.178 418 Y HN 0.174 nan 8.280 nan 0.000 0.540 419 H N -1.192 117.924 119.070 0.076 0.000 2.684 419 H HA -0.198 4.358 4.556 -0.000 0.000 0.309 419 H C 1.753 177.111 175.328 0.049 0.000 1.102 419 H CA 0.679 56.756 56.048 0.048 0.000 1.147 419 H CB -1.574 28.216 29.762 0.048 0.000 1.391 419 H HN 0.609 nan 8.280 nan 0.000 0.398 420 G N -0.675 108.185 108.800 0.100 0.000 2.296 420 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.282 420 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.282 420 G C 1.294 176.222 174.900 0.047 0.000 1.014 420 G CA 1.224 46.362 45.100 0.064 0.000 0.812 420 G HN 1.114 nan 8.290 nan 0.000 0.508 421 V N -1.574 118.382 119.914 0.070 0.000 2.594 421 V HA -0.108 4.012 4.120 -0.000 0.000 0.253 421 V C 2.754 178.735 176.094 -0.189 0.000 1.069 421 V CA 2.541 64.837 62.300 -0.008 0.000 1.082 421 V CB -0.803 31.041 31.823 0.035 0.000 0.680 421 V HN 1.175 nan 8.190 nan 0.000 0.469 422 S N 1.476 116.938 115.700 -0.397 0.000 2.507 422 S HA 0.028 4.498 4.470 -0.000 0.000 0.235 422 S C 1.288 175.806 174.600 -0.136 0.000 0.988 422 S CA 1.369 59.199 58.200 -0.616 0.000 0.944 422 S CB -0.732 62.049 63.200 -0.697 0.000 0.762 422 S HN 0.630 nan 8.310 nan 0.000 0.526 423 L N 0.728 121.918 121.223 -0.055 0.000 2.818 423 L HA 0.505 4.845 4.340 -0.000 0.000 0.243 423 L C 0.140 177.030 176.870 0.033 0.000 1.185 423 L CA -0.117 54.728 54.840 0.009 0.000 0.988 423 L CB -0.580 41.486 42.059 0.013 0.000 1.292 423 L HN 0.184 nan 8.230 nan 0.000 0.519 424 L N 0.198 121.452 121.223 0.052 0.000 2.452 424 L HA 0.131 4.471 4.340 -0.000 0.000 0.267 424 L C 0.339 177.260 176.870 0.084 0.000 1.188 424 L CA 0.054 54.940 54.840 0.075 0.000 0.821 424 L CB 0.237 42.360 42.059 0.106 0.000 1.102 424 L HN 0.262 nan 8.230 nan 0.000 0.470 425 N N 2.191 120.914 118.700 0.038 0.000 2.444 425 N HA 0.238 4.978 4.740 -0.000 0.000 0.271 425 N C -2.368 173.098 175.510 -0.073 0.000 1.069 425 N CA -1.269 51.768 53.050 -0.021 0.000 0.965 425 N CB 0.646 39.120 38.487 -0.022 0.000 1.092 425 N HN 0.393 nan 8.380 nan 0.000 0.476 426 P HA 0.117 nan 4.420 nan 0.000 0.269 426 P C -2.541 174.700 177.300 -0.097 0.000 1.209 426 P CA -0.988 61.828 63.100 -0.474 0.000 0.776 426 P CB -0.165 30.934 31.700 -1.002 0.000 0.876 427 P HA 0.048 nan 4.420 nan 0.000 0.272 427 P C 0.811 178.237 177.300 0.210 0.000 1.223 427 P CA -0.045 63.139 63.100 0.140 0.000 0.784 427 P CB 0.789 32.640 31.700 0.252 0.000 0.923 428 E N 1.127 121.416 120.200 0.149 0.000 2.107 428 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 428 E C 0.215 176.963 176.600 0.247 0.000 0.982 428 E CA 0.678 57.161 56.400 0.139 0.000 0.809 428 E CB -0.288 29.456 29.700 0.074 0.000 0.756 428 E HN 0.550 nan 8.360 nan 0.000 0.459 429 T N -2.553 112.130 114.554 0.215 0.000 2.901 429 T HA 0.474 4.824 4.350 -0.000 0.000 0.293 429 T C 0.578 175.286 174.700 0.012 0.000 1.084 429 T CA -0.904 61.295 62.100 0.164 0.000 1.008 429 T CB 1.577 70.503 68.868 0.097 0.000 1.170 429 T HN 0.083 nan 8.240 nan 0.000 0.509 430 L N 0.147 121.258 121.223 -0.187 0.000 2.513 430 L HA 0.317 4.657 4.340 -0.000 0.000 0.222 430 L C 0.182 176.866 176.870 -0.310 0.000 1.096 430 L CA -0.264 54.348 54.840 -0.380 0.000 0.857 430 L CB -0.588 41.206 42.059 -0.442 0.000 1.026 430 L HN 0.859 nan 8.230 nan 0.000 0.469 431 N N 1.078 119.703 118.700 -0.126 0.000 2.671 431 N HA -0.169 4.571 4.740 -0.000 0.000 0.261 431 N C -0.952 174.488 175.510 -0.117 0.000 1.053 431 N CA 0.217 53.222 53.050 -0.075 0.000 0.732 431 N CB -1.198 37.286 38.487 -0.005 0.000 0.887 431 N HN 0.231 nan 8.380 nan 0.000 0.546 432 L N 0.000 121.155 121.223 -0.114 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.774 54.840 -0.109 0.000 0.813 432 L CB 0.000 41.969 42.059 -0.149 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502