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 2f6i_1_C DATA FIRST_RESID 177 DATA SEQUENCE HMDIKDMKKD VKLFFFKKRI IYLTDEINKK TADELISQLL YLDNINHNDI DATA SEQUENCE KIYINSPGGS INEGLAILDI FNYIKSDIQT ISFGLVASMA SVILASGKKG DATA SEQUENCE KRKSLPNCRI MIHQPLGNAF GXXXXXXIQT KEILYLKKLL YHYLSSFTNQ DATA SEQUENCE TVETIEKDSD RDYYMNALEA KQYGIIDEVI ETKLPHPYF 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 177 H HA 0.000 nan 4.556 nan 0.000 0.296 177 H C 0.000 175.305 175.328 -0.038 0.000 0.993 177 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 177 H CB 0.000 29.771 29.762 0.015 0.000 1.292 178 M N 3.200 122.768 119.600 -0.053 0.000 2.158 178 M HA 0.365 4.845 4.480 -0.001 0.000 0.326 178 M C 0.700 176.966 176.300 -0.055 0.000 1.014 178 M CA 0.322 55.569 55.300 -0.089 0.000 0.961 178 M CB 0.948 33.489 32.600 -0.098 0.000 1.327 178 M HN 0.934 nan 8.290 nan 0.000 0.393 179 D N 3.296 123.676 120.400 -0.034 0.000 2.434 179 D HA 0.337 4.976 4.640 -0.001 0.000 0.232 179 D C 0.286 176.581 176.300 -0.010 0.000 1.166 179 D CA 0.019 54.014 54.000 -0.009 0.000 0.830 179 D CB 0.094 40.904 40.800 0.016 0.000 0.960 179 D HN 0.547 nan 8.370 nan 0.000 0.497 180 I N -0.384 120.162 120.570 -0.038 0.000 2.519 180 I HA 0.408 4.578 4.170 -0.001 0.000 0.287 180 I C 1.946 178.050 176.117 -0.021 0.000 1.047 180 I CA -0.053 61.227 61.300 -0.033 0.000 1.381 180 I CB 1.961 39.916 38.000 -0.076 0.000 1.417 180 I HN 0.205 nan 8.210 nan 0.000 0.540 181 K N 4.182 124.577 120.400 -0.008 0.000 2.360 181 K HA 0.152 4.472 4.320 -0.001 0.000 0.196 181 K C -0.184 176.411 176.600 -0.008 0.000 1.049 181 K CA 0.696 56.979 56.287 -0.006 0.000 1.049 181 K CB -0.210 32.291 32.500 0.001 0.000 0.881 181 K HN 0.875 nan 8.250 nan 0.000 0.542 182 D N -3.202 117.192 120.400 -0.009 0.000 2.599 182 D HA 0.340 4.980 4.640 -0.001 0.000 0.252 182 D C 0.199 176.491 176.300 -0.013 0.000 1.232 182 D CA -0.721 53.273 54.000 -0.009 0.000 0.819 182 D CB 1.050 41.848 40.800 -0.003 0.000 1.401 182 D HN -0.097 nan 8.370 nan 0.000 0.429 183 M N 0.146 119.738 119.600 -0.014 0.000 2.495 183 M HA 0.242 4.722 4.480 -0.001 0.000 0.237 183 M C 0.881 177.175 176.300 -0.009 0.000 1.131 183 M CA 0.306 55.596 55.300 -0.016 0.000 1.032 183 M CB 0.158 32.747 32.600 -0.019 0.000 1.513 183 M HN 0.363 nan 8.290 nan 0.000 0.488 184 K N 0.047 120.444 120.400 -0.006 0.000 2.469 184 K HA 0.219 4.539 4.320 -0.001 0.000 0.228 184 K C 2.406 179.008 176.600 0.004 0.000 1.266 184 K CA 0.540 56.822 56.287 -0.008 0.000 0.775 184 K CB -0.246 32.246 32.500 -0.014 0.000 1.582 184 K HN -0.016 nan 8.250 nan 0.000 0.415 185 K N 1.854 122.257 120.400 0.005 0.000 2.009 185 K HA -0.184 4.136 4.320 -0.001 0.000 0.210 185 K C 1.721 178.346 176.600 0.042 0.000 1.049 185 K CA 2.446 58.740 56.287 0.012 0.000 0.929 185 K CB -1.108 31.395 32.500 0.004 0.000 0.714 185 K HN 0.126 nan 8.250 nan 0.000 0.440 186 D N 0.090 120.514 120.400 0.041 0.000 2.218 186 D HA -0.068 4.572 4.640 -0.001 0.000 0.204 186 D C 1.866 178.227 176.300 0.101 0.000 0.976 186 D CA 1.161 55.199 54.000 0.064 0.000 0.853 186 D CB -0.054 40.766 40.800 0.033 0.000 0.939 186 D HN 0.216 nan 8.370 nan 0.000 0.481 187 V N 0.891 120.856 119.914 0.084 0.000 2.379 187 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 187 V C 2.334 178.621 176.094 0.321 0.000 1.044 187 V CA 1.250 63.630 62.300 0.133 0.000 1.036 187 V CB -0.202 31.686 31.823 0.108 0.000 0.664 187 V HN 0.100 nan 8.190 nan 0.000 0.453 188 K N -0.153 120.388 120.400 0.235 0.000 2.097 188 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 188 K C 2.043 178.849 176.600 0.343 0.000 1.050 188 K CA 1.054 57.510 56.287 0.282 0.000 0.938 188 K CB -0.726 31.827 32.500 0.088 0.000 0.718 188 K HN 0.338 nan 8.250 nan 0.000 0.442 189 L N 0.603 121.971 121.223 0.241 0.000 2.083 189 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 189 L C 2.160 179.198 176.870 0.280 0.000 1.083 189 L CA 1.380 56.368 54.840 0.248 0.000 0.752 189 L CB -0.624 41.530 42.059 0.158 0.000 0.899 189 L HN 0.105 nan 8.230 nan 0.000 0.433 190 F N -0.905 119.092 119.950 0.078 0.000 2.216 190 F HA -0.212 4.314 4.527 -0.000 0.000 0.300 190 F C 1.814 177.583 175.800 -0.052 0.000 1.085 190 F CA 1.504 59.474 58.000 -0.049 0.000 1.326 190 F CB -0.352 38.526 39.000 -0.203 0.000 1.027 190 F HN 0.086 nan 8.300 nan 0.000 0.497 191 F N -1.220 118.899 119.950 0.282 0.000 2.234 191 F HA -0.054 4.472 4.527 -0.001 0.000 0.296 191 F C 2.262 178.173 175.800 0.185 0.000 1.089 191 F CA 1.010 59.147 58.000 0.227 0.000 1.343 191 F CB -0.730 38.567 39.000 0.495 0.000 1.040 191 F HN 0.025 nan 8.300 nan 0.000 0.498 192 F N 1.453 121.558 119.950 0.258 0.000 2.134 192 F HA -0.223 4.303 4.527 -0.001 0.000 0.299 192 F C 2.103 177.946 175.800 0.071 0.000 1.097 192 F CA 1.546 59.640 58.000 0.158 0.000 1.264 192 F CB -0.219 38.853 39.000 0.119 0.000 1.001 192 F HN -0.220 nan 8.300 nan 0.000 0.479 193 K N 0.046 120.422 120.400 -0.040 0.000 2.442 193 K HA -0.115 4.205 4.320 -0.001 0.000 0.198 193 K C 1.086 177.556 176.600 -0.217 0.000 1.042 193 K CA 0.856 57.035 56.287 -0.179 0.000 0.958 193 K CB -0.068 32.361 32.500 -0.118 0.000 0.766 193 K HN 0.282 nan 8.250 nan 0.000 0.474 194 K N 0.384 120.668 120.400 -0.193 0.000 2.440 194 K HA 0.182 4.501 4.320 -0.001 0.000 0.206 194 K C -0.417 176.137 176.600 -0.076 0.000 1.025 194 K CA -0.099 56.093 56.287 -0.159 0.000 1.135 194 K CB 0.582 32.967 32.500 -0.192 0.000 0.856 194 K HN 0.047 nan 8.250 nan 0.000 0.502 195 R N 0.247 120.679 120.500 -0.113 0.000 3.776 195 R HA -0.166 4.174 4.340 -0.001 0.000 0.312 195 R C -0.515 175.781 176.300 -0.006 0.000 1.181 195 R CA 0.766 56.808 56.100 -0.097 0.000 0.836 195 R CB -2.332 27.909 30.300 -0.098 0.000 1.324 195 R HN 0.243 nan 8.270 nan 0.000 0.501 196 I N 1.539 122.176 120.570 0.111 0.000 2.362 196 I HA 0.452 4.621 4.170 -0.001 0.000 0.289 196 I C 0.569 176.850 176.117 0.274 0.000 0.994 196 I CA -0.669 60.718 61.300 0.145 0.000 1.158 196 I CB 1.484 39.647 38.000 0.272 0.000 1.315 196 I HN -0.027 nan 8.210 nan 0.000 0.451 197 I N 5.541 126.194 120.570 0.139 0.000 2.740 197 I HA 0.394 4.564 4.170 -0.001 0.000 0.303 197 I C -1.232 174.957 176.117 0.119 0.000 1.044 197 I CA -0.862 60.587 61.300 0.248 0.000 1.064 197 I CB 2.272 40.402 38.000 0.218 0.000 1.249 197 I HN 0.336 nan 8.210 nan 0.000 0.433 198 Y N 4.624 125.024 120.300 0.166 0.000 2.364 198 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 198 Y C -0.297 175.654 175.900 0.085 0.000 0.975 198 Y CA -0.784 57.408 58.100 0.153 0.000 1.089 198 Y CB 1.701 40.240 38.460 0.132 0.000 1.192 198 Y HN 0.266 nan 8.280 nan 0.000 0.454 199 L N 4.366 125.687 121.223 0.164 0.000 2.599 199 L HA 0.383 4.723 4.340 -0.001 0.000 0.241 199 L C 0.463 177.351 176.870 0.031 0.000 1.207 199 L CA -0.058 54.830 54.840 0.081 0.000 0.987 199 L CB -0.093 41.989 42.059 0.039 0.000 1.318 199 L HN 0.717 nan 8.230 nan 0.000 0.458 200 T N -2.493 112.106 114.554 0.075 0.000 3.215 200 T HA 0.392 4.742 4.350 -0.001 0.000 0.271 200 T C 0.263 174.977 174.700 0.024 0.000 1.012 200 T CA -0.426 61.694 62.100 0.033 0.000 0.899 200 T CB 0.032 68.969 68.868 0.114 0.000 1.089 200 T HN 0.313 nan 8.240 nan 0.000 0.552 201 D N 0.975 121.387 120.400 0.020 0.000 2.497 201 D HA 0.393 5.033 4.640 -0.001 0.000 0.243 201 D C -0.306 175.998 176.300 0.006 0.000 1.039 201 D CA -0.654 53.360 54.000 0.023 0.000 1.052 201 D CB 2.088 42.910 40.800 0.037 0.000 1.344 201 D HN 0.259 nan 8.370 nan 0.000 0.553 202 E N 0.084 120.301 120.200 0.027 0.000 2.404 202 E HA 0.213 4.563 4.350 -0.001 0.000 0.261 202 E C -0.154 176.463 176.600 0.028 0.000 1.074 202 E CA -0.035 56.370 56.400 0.008 0.000 0.917 202 E CB 1.008 30.776 29.700 0.113 0.000 0.965 202 E HN 0.250 nan 8.360 nan 0.000 0.433 203 I N 4.104 124.655 120.570 -0.032 0.000 2.291 203 I HA 0.113 4.283 4.170 -0.001 0.000 0.292 203 I C 0.310 176.506 176.117 0.131 0.000 1.064 203 I CA 0.004 61.311 61.300 0.012 0.000 1.269 203 I CB -0.382 37.587 38.000 -0.052 0.000 1.418 203 I HN 0.527 nan 8.210 nan 0.000 0.485 204 N N 4.212 123.008 118.700 0.160 0.000 3.102 204 N HA 0.316 5.056 4.740 -0.001 0.000 0.299 204 N C 0.452 176.022 175.510 0.100 0.000 1.482 204 N CA -0.870 52.299 53.050 0.199 0.000 0.785 204 N CB 1.336 39.953 38.487 0.217 0.000 1.680 204 N HN 0.075 nan 8.380 nan 0.000 0.594 205 K N 0.935 121.377 120.400 0.071 0.000 2.034 205 K HA -0.213 4.106 4.320 -0.001 0.000 0.214 205 K C 1.937 178.559 176.600 0.038 0.000 1.051 205 K CA 2.026 58.339 56.287 0.043 0.000 0.931 205 K CB -0.365 32.148 32.500 0.022 0.000 0.715 205 K HN 0.581 nan 8.250 nan 0.000 0.446 206 K N -0.593 119.827 120.400 0.033 0.000 1.985 206 K HA -0.151 4.168 4.320 -0.001 0.000 0.210 206 K C 2.021 178.639 176.600 0.030 0.000 1.047 206 K CA 2.199 58.501 56.287 0.026 0.000 0.932 206 K CB -0.497 32.014 32.500 0.020 0.000 0.716 206 K HN 0.496 nan 8.250 nan 0.000 0.439 207 T N -1.423 113.156 114.554 0.041 0.000 2.821 207 T HA -0.031 4.319 4.350 -0.001 0.000 0.267 207 T C 2.021 176.747 174.700 0.044 0.000 1.046 207 T CA 1.051 63.175 62.100 0.040 0.000 1.139 207 T CB -0.391 68.505 68.868 0.047 0.000 0.871 207 T HN 0.279 nan 8.240 nan 0.000 0.454 208 A N 1.976 124.825 122.820 0.048 0.000 1.930 208 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 208 A C 2.124 179.741 177.584 0.054 0.000 1.175 208 A CA 1.923 53.990 52.037 0.050 0.000 0.627 208 A CB -1.100 17.928 19.000 0.046 0.000 0.815 208 A HN 0.631 nan 8.150 nan 0.000 0.443 209 D N -0.361 120.065 120.400 0.044 0.000 2.117 209 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 209 D C 1.863 178.187 176.300 0.039 0.000 0.987 209 D CA 1.705 55.730 54.000 0.042 0.000 0.829 209 D CB -0.161 40.658 40.800 0.032 0.000 0.961 209 D HN 0.635 nan 8.370 nan 0.000 0.460 210 E N -0.419 119.796 120.200 0.025 0.000 2.047 210 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 210 E C 2.119 178.730 176.600 0.019 0.000 0.987 210 E CA 0.547 56.949 56.400 0.003 0.000 0.799 210 E CB -0.194 29.496 29.700 -0.016 0.000 0.752 210 E HN 0.246 nan 8.360 nan 0.000 0.449 211 L N 1.445 122.697 121.223 0.048 0.000 2.042 211 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 211 L C 2.093 179.032 176.870 0.114 0.000 1.076 211 L CA 1.536 56.428 54.840 0.086 0.000 0.749 211 L CB -0.281 41.844 42.059 0.109 0.000 0.893 211 L HN 0.128 nan 8.230 nan 0.000 0.432 212 I N -1.450 119.185 120.570 0.108 0.000 2.179 212 I HA -0.304 3.866 4.170 -0.001 0.000 0.242 212 I C 2.403 178.593 176.117 0.122 0.000 1.088 212 I CA 1.332 62.705 61.300 0.122 0.000 1.357 212 I CB -0.441 37.624 38.000 0.108 0.000 1.051 212 I HN 0.207 nan 8.210 nan 0.000 0.409 213 S N 0.258 116.018 115.700 0.100 0.000 2.359 213 S HA -0.286 4.183 4.470 -0.001 0.000 0.224 213 S C 1.951 176.654 174.600 0.171 0.000 1.035 213 S CA 1.540 59.807 58.200 0.111 0.000 1.018 213 S CB -0.349 62.887 63.200 0.061 0.000 0.876 213 S HN 0.458 nan 8.310 nan 0.000 0.448 214 Q N 0.457 120.345 119.800 0.146 0.000 2.084 214 Q HA -0.020 4.319 4.340 -0.001 0.000 0.202 214 Q C 2.228 178.452 176.000 0.374 0.000 0.978 214 Q CA 1.133 57.104 55.803 0.281 0.000 0.844 214 Q CB -0.324 28.482 28.738 0.113 0.000 0.898 214 Q HN 0.467 nan 8.270 nan 0.000 0.426 215 L N 0.027 121.379 121.223 0.214 0.000 2.027 215 L HA -0.202 4.138 4.340 -0.001 0.000 0.206 215 L C 2.255 179.182 176.870 0.095 0.000 1.074 215 L CA 0.987 55.898 54.840 0.118 0.000 0.745 215 L CB -0.412 41.678 42.059 0.052 0.000 0.898 215 L HN 0.268 nan 8.230 nan 0.000 0.433 216 L N -1.549 119.743 121.223 0.116 0.000 2.083 216 L HA -0.273 4.066 4.340 -0.001 0.000 0.209 216 L C 2.610 179.539 176.870 0.099 0.000 1.083 216 L CA 1.356 56.242 54.840 0.077 0.000 0.752 216 L CB -0.651 41.470 42.059 0.104 0.000 0.899 216 L HN 0.241 nan 8.230 nan 0.000 0.433 217 Y N 0.689 121.039 120.300 0.084 0.000 2.133 217 Y HA -0.240 4.310 4.550 -0.001 0.000 0.287 217 Y C 2.377 178.297 175.900 0.033 0.000 1.134 217 Y CA 1.532 59.688 58.100 0.094 0.000 1.133 217 Y CB -0.164 38.419 38.460 0.206 0.000 0.987 217 Y HN -0.043 nan 8.280 nan 0.000 0.502 218 L N 0.012 121.328 121.223 0.155 0.000 1.989 218 L HA -0.258 4.081 4.340 -0.001 0.000 0.211 218 L C 2.189 178.991 176.870 -0.114 0.000 1.071 218 L CA 1.971 56.780 54.840 -0.053 0.000 0.749 218 L CB -0.761 41.278 42.059 -0.033 0.000 0.890 218 L HN 0.211 nan 8.230 nan 0.000 0.431 219 D N -0.204 120.153 120.400 -0.072 0.000 2.265 219 D HA -0.221 4.418 4.640 -0.001 0.000 0.208 219 D C 1.961 178.255 176.300 -0.010 0.000 0.977 219 D CA 0.737 54.700 54.000 -0.061 0.000 0.871 219 D CB -0.043 40.663 40.800 -0.156 0.000 0.925 219 D HN 0.166 nan 8.370 nan 0.000 0.485 220 N N -0.112 118.520 118.700 -0.113 0.000 2.354 220 N HA -0.084 4.656 4.740 -0.001 0.000 0.179 220 N C 1.563 176.959 175.510 -0.190 0.000 1.021 220 N CA 0.397 53.364 53.050 -0.140 0.000 0.887 220 N CB 0.109 38.477 38.487 -0.199 0.000 0.974 220 N HN 0.181 nan 8.380 nan 0.000 0.437 221 I N 1.346 121.759 120.570 -0.261 0.000 2.110 221 I HA -0.119 4.051 4.170 -0.001 0.000 0.236 221 I C 1.097 177.110 176.117 -0.174 0.000 1.068 221 I CA 1.208 62.363 61.300 -0.242 0.000 1.333 221 I CB -1.085 36.758 38.000 -0.262 0.000 1.054 221 I HN 0.326 nan 8.210 nan 0.000 0.402 222 N N -0.741 117.882 118.700 -0.129 0.000 3.344 222 N HA 0.162 4.901 4.740 -0.001 0.000 0.296 222 N C -0.415 175.122 175.510 0.045 0.000 1.571 222 N CA -0.551 52.413 53.050 -0.143 0.000 0.844 222 N CB 1.511 39.922 38.487 -0.127 0.000 1.718 222 N HN 0.196 nan 8.380 nan 0.000 0.589 223 H N -1.019 117.987 119.070 -0.106 0.000 2.475 223 H HA 0.303 4.859 4.556 -0.001 0.000 0.276 223 H C -0.370 174.900 175.328 -0.097 0.000 1.126 223 H CA -0.801 55.184 56.048 -0.105 0.000 1.023 223 H CB 0.253 29.958 29.762 -0.094 0.000 1.669 223 H HN 0.341 nan 8.280 nan 0.000 0.573 224 N N 1.143 119.849 118.700 0.011 0.000 2.317 224 N HA -0.021 4.718 4.740 -0.001 0.000 0.245 224 N C -0.108 175.370 175.510 -0.054 0.000 1.294 224 N CA 0.022 53.054 53.050 -0.029 0.000 0.924 224 N CB 0.560 39.018 38.487 -0.049 0.000 1.186 224 N HN 0.245 nan 8.380 nan 0.000 0.495 225 D N 0.309 120.671 120.400 -0.063 0.000 2.455 225 D HA 0.192 4.832 4.640 -0.001 0.000 0.241 225 D C -0.034 176.205 176.300 -0.101 0.000 1.138 225 D CA 0.403 54.352 54.000 -0.085 0.000 0.877 225 D CB 0.508 41.262 40.800 -0.076 0.000 1.187 225 D HN 0.246 nan 8.370 nan 0.000 0.451 226 I N 2.215 122.707 120.570 -0.131 0.000 2.354 226 I HA 0.209 4.378 4.170 -0.001 0.000 0.292 226 I C 0.360 176.382 176.117 -0.159 0.000 0.989 226 I CA -0.792 60.425 61.300 -0.139 0.000 1.188 226 I CB 1.312 39.212 38.000 -0.167 0.000 1.342 226 I HN 0.077 nan 8.210 nan 0.000 0.457 227 K N 7.587 127.893 120.400 -0.157 0.000 2.185 227 K HA 0.639 4.959 4.320 -0.001 0.000 0.269 227 K C -1.237 175.197 176.600 -0.277 0.000 0.987 227 K CA -0.487 55.657 56.287 -0.238 0.000 0.865 227 K CB 1.236 33.561 32.500 -0.291 0.000 1.090 227 K HN 0.573 nan 8.250 nan 0.000 0.450 228 I N 5.201 125.599 120.570 -0.287 0.000 2.439 228 I HA 0.200 4.370 4.170 -0.001 0.000 0.285 228 I C -0.996 174.959 176.117 -0.270 0.000 1.021 228 I CA -0.947 60.226 61.300 -0.211 0.000 1.091 228 I CB 1.177 39.168 38.000 -0.015 0.000 1.242 228 I HN 0.602 nan 8.210 nan 0.000 0.439 229 Y N 6.490 126.662 120.300 -0.213 0.000 2.335 229 Y HA 0.450 4.999 4.550 -0.001 0.000 0.331 229 Y C 0.294 176.060 175.900 -0.224 0.000 1.094 229 Y CA -0.252 57.734 58.100 -0.189 0.000 1.253 229 Y CB 0.959 39.291 38.460 -0.213 0.000 1.203 229 Y HN 0.345 nan 8.280 nan 0.000 0.508 230 I N 3.780 124.257 120.570 -0.156 0.000 2.436 230 I HA 0.272 4.441 4.170 -0.001 0.000 0.289 230 I C -0.608 175.223 176.117 -0.476 0.000 1.010 230 I CA -0.709 60.448 61.300 -0.238 0.000 1.098 230 I CB 1.642 39.557 38.000 -0.143 0.000 1.266 230 I HN 0.576 nan 8.210 nan 0.000 0.434 231 N N 4.233 122.679 118.700 -0.423 0.000 2.751 231 N HA 0.246 4.985 4.740 -0.001 0.000 0.238 231 N C -1.719 173.676 175.510 -0.191 0.000 1.351 231 N CA -0.092 52.713 53.050 -0.408 0.000 0.751 231 N CB 1.368 39.497 38.487 -0.596 0.000 1.342 231 N HN 0.599 nan 8.380 nan 0.000 0.540 232 S N 2.112 117.718 115.700 -0.157 0.000 2.536 232 S HA 0.605 5.074 4.470 -0.001 0.000 0.271 232 S C -2.477 172.041 174.600 -0.136 0.000 1.134 232 S CA -1.099 57.030 58.200 -0.119 0.000 0.897 232 S CB 1.761 64.896 63.200 -0.108 0.000 1.094 232 S HN 0.273 nan 8.310 nan 0.000 0.473 233 P HA 0.275 nan 4.420 nan 0.000 0.253 233 P C 0.972 178.137 177.300 -0.225 0.000 1.260 233 P CA 0.903 63.905 63.100 -0.163 0.000 0.800 233 P CB -0.386 31.241 31.700 -0.122 0.000 1.162 234 G N -0.584 108.085 108.800 -0.219 0.000 2.499 234 G HA2 0.103 4.063 3.960 -0.001 0.000 0.232 234 G HA3 0.103 4.063 3.960 -0.001 0.000 0.232 234 G C 0.127 174.803 174.900 -0.375 0.000 1.251 234 G CA -0.057 44.892 45.100 -0.250 0.000 0.917 234 G HN 0.631 nan 8.290 nan 0.000 0.580 235 G N -1.656 106.857 108.800 -0.479 0.000 2.198 235 G HA2 0.517 4.477 3.960 -0.001 0.000 0.057 235 G HA3 0.517 4.477 3.960 -0.001 0.000 0.057 235 G C 0.346 175.036 174.900 -0.350 0.000 0.803 235 G CA 1.153 45.718 45.100 -0.891 0.000 1.140 235 G HN 2.316 nan 8.290 nan 0.000 0.405 236 S N 0.623 116.349 115.700 0.044 0.000 2.489 236 S HA 0.511 4.981 4.470 -0.001 0.000 0.277 236 S C 1.594 176.215 174.600 0.035 0.000 1.230 236 S CA -0.371 57.921 58.200 0.154 0.000 1.053 236 S CB 0.428 63.754 63.200 0.211 0.000 0.955 236 S HN 0.402 nan 8.310 nan 0.000 0.488 237 I N 4.511 125.096 120.570 0.026 0.000 2.439 237 I HA -0.118 4.052 4.170 -0.001 0.000 0.251 237 I C 2.221 178.347 176.117 0.016 0.000 1.139 237 I CA 0.467 61.765 61.300 -0.003 0.000 1.438 237 I CB -0.294 37.700 38.000 -0.011 0.000 1.085 237 I HN 0.650 nan 8.210 nan 0.000 0.427 238 N N 0.849 119.573 118.700 0.040 0.000 2.084 238 N HA -0.169 4.571 4.740 -0.001 0.000 0.190 238 N C 1.705 177.233 175.510 0.030 0.000 1.030 238 N CA 1.270 54.346 53.050 0.042 0.000 0.849 238 N CB -0.134 38.382 38.487 0.048 0.000 1.012 238 N HN 0.303 nan 8.380 nan 0.000 0.423 239 E N 0.217 120.439 120.200 0.036 0.000 2.204 239 E HA -0.050 4.300 4.350 -0.001 0.000 0.194 239 E C 1.896 178.498 176.600 0.004 0.000 0.989 239 E CA 0.495 56.914 56.400 0.031 0.000 0.824 239 E CB -0.443 29.288 29.700 0.052 0.000 0.756 239 E HN 0.413 nan 8.360 nan 0.000 0.477 240 G N 1.039 109.829 108.800 -0.016 0.000 2.394 240 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.214 240 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.214 240 G C 1.692 176.545 174.900 -0.079 0.000 1.176 240 G CA 0.160 45.224 45.100 -0.060 0.000 0.786 240 G HN 0.181 nan 8.290 nan 0.000 0.533 241 L N 0.817 122.008 121.223 -0.053 0.000 2.275 241 L HA 0.002 4.342 4.340 -0.001 0.000 0.215 241 L C 3.289 180.128 176.870 -0.052 0.000 1.119 241 L CA 0.707 55.505 54.840 -0.069 0.000 0.790 241 L CB -0.246 41.808 42.059 -0.008 0.000 0.919 241 L HN 0.311 nan 8.230 nan 0.000 0.443 242 A N 0.417 123.227 122.820 -0.017 0.000 1.897 242 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 242 A C 2.200 179.797 177.584 0.022 0.000 1.181 242 A CA 1.221 53.263 52.037 0.008 0.000 0.620 242 A CB -0.498 18.516 19.000 0.024 0.000 0.821 242 A HN 0.319 nan 8.150 nan 0.000 0.443 243 I N -0.818 119.754 120.570 0.004 0.000 2.286 243 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 243 I C 2.406 178.529 176.117 0.010 0.000 1.115 243 I CA 0.960 62.281 61.300 0.036 0.000 1.392 243 I CB -0.243 37.742 38.000 -0.026 0.000 1.065 243 I HN 0.328 nan 8.210 nan 0.000 0.418 244 L N 0.781 121.927 121.223 -0.128 0.000 2.046 244 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 244 L C 2.016 178.887 176.870 0.001 0.000 1.077 244 L CA 1.986 56.723 54.840 -0.172 0.000 0.747 244 L CB -0.714 41.192 42.059 -0.255 0.000 0.896 244 L HN 0.175 nan 8.230 nan 0.000 0.432 245 D N -0.433 119.966 120.400 -0.001 0.000 2.104 245 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 245 D C 2.275 178.661 176.300 0.143 0.000 0.994 245 D CA 1.397 55.421 54.000 0.040 0.000 0.830 245 D CB -0.058 40.746 40.800 0.006 0.000 0.959 245 D HN 0.243 nan 8.370 nan 0.000 0.452 246 I N 0.433 121.113 120.570 0.183 0.000 2.226 246 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 246 I C 2.310 178.585 176.117 0.264 0.000 1.100 246 I CA 0.746 62.200 61.300 0.257 0.000 1.374 246 I CB -1.095 37.041 38.000 0.225 0.000 1.057 246 I HN -0.066 nan 8.210 nan 0.000 0.413 247 F N 2.017 121.988 119.950 0.035 0.000 2.065 247 F HA -0.249 4.278 4.527 -0.001 0.000 0.298 247 F C 2.306 178.108 175.800 0.003 0.000 1.112 247 F CA 1.699 59.698 58.000 -0.002 0.000 1.212 247 F CB -0.618 38.359 39.000 -0.038 0.000 0.975 247 F HN 0.230 nan 8.300 nan 0.000 0.476 248 N N -1.833 117.006 118.700 0.231 0.000 2.398 248 N HA -0.111 4.629 4.740 -0.001 0.000 0.188 248 N C 1.568 177.181 175.510 0.170 0.000 1.122 248 N CA 0.266 53.406 53.050 0.149 0.000 0.866 248 N CB -0.200 38.371 38.487 0.140 0.000 0.970 248 N HN 0.457 nan 8.380 nan 0.000 0.462 249 Y N 1.809 122.121 120.300 0.019 0.000 2.301 249 Y HA 0.118 4.667 4.550 -0.001 0.000 0.295 249 Y C 1.209 177.081 175.900 -0.047 0.000 1.119 249 Y CA -0.154 57.944 58.100 -0.002 0.000 1.162 249 Y CB 0.348 38.816 38.460 0.013 0.000 1.046 249 Y HN -0.134 nan 8.280 nan 0.000 0.538 250 I N -0.190 120.286 120.570 -0.156 0.000 2.938 250 I HA 0.102 4.272 4.170 -0.001 0.000 0.285 250 I C 0.786 176.721 176.117 -0.303 0.000 1.182 250 I CA -0.557 60.545 61.300 -0.329 0.000 1.388 250 I CB 1.046 38.889 38.000 -0.261 0.000 1.390 250 I HN -0.040 nan 8.210 nan 0.000 0.600 251 K N 2.710 122.832 120.400 -0.464 0.000 2.062 251 K HA 0.096 4.415 4.320 -0.001 0.000 0.205 251 K C 0.682 177.081 176.600 -0.334 0.000 1.051 251 K CA 0.716 56.723 56.287 -0.466 0.000 0.941 251 K CB -0.384 31.572 32.500 -0.907 0.000 0.719 251 K HN 0.738 nan 8.250 nan 0.000 0.440 252 S N 1.958 117.452 115.700 -0.343 0.000 2.558 252 S HA -0.020 4.449 4.470 -0.001 0.000 0.291 252 S C -0.235 174.256 174.600 -0.181 0.000 1.306 252 S CA -0.096 57.987 58.200 -0.195 0.000 1.056 252 S CB 0.276 63.375 63.200 -0.168 0.000 0.836 252 S HN 0.147 nan 8.310 nan 0.000 0.504 253 D N 1.155 121.473 120.400 -0.137 0.000 2.283 253 D HA 0.451 5.090 4.640 -0.001 0.000 0.248 253 D C -0.193 176.006 176.300 -0.168 0.000 1.072 253 D CA -0.042 53.879 54.000 -0.131 0.000 0.929 253 D CB 0.626 41.373 40.800 -0.088 0.000 1.182 253 D HN 0.308 nan 8.370 nan 0.000 0.433 254 I N 1.913 122.372 120.570 -0.186 0.000 2.382 254 I HA 0.171 4.340 4.170 -0.001 0.000 0.286 254 I C -0.352 175.689 176.117 -0.128 0.000 1.002 254 I CA -0.794 60.372 61.300 -0.223 0.000 1.135 254 I CB 1.327 39.065 38.000 -0.437 0.000 1.288 254 I HN 0.260 nan 8.210 nan 0.000 0.448 255 Q N 4.531 124.256 119.800 -0.125 0.000 2.278 255 Q HA 0.519 4.858 4.340 -0.001 0.000 0.257 255 Q C -0.575 175.360 176.000 -0.107 0.000 0.928 255 Q CA -0.799 54.944 55.803 -0.099 0.000 0.932 255 Q CB 1.504 30.181 28.738 -0.100 0.000 1.221 255 Q HN 0.644 nan 8.270 nan 0.000 0.434 256 T N 0.822 115.335 114.554 -0.067 0.000 2.824 256 T HA 0.697 5.046 4.350 -0.001 0.000 0.280 256 T C -0.097 174.564 174.700 -0.065 0.000 0.995 256 T CA -0.729 61.335 62.100 -0.060 0.000 1.009 256 T CB 0.629 69.490 68.868 -0.013 0.000 0.955 256 T HN 0.602 nan 8.240 nan 0.000 0.452 257 I N 3.101 123.626 120.570 -0.075 0.000 2.478 257 I HA 0.372 4.542 4.170 -0.001 0.000 0.287 257 I C 0.198 176.368 176.117 0.088 0.000 1.042 257 I CA -0.871 60.443 61.300 0.022 0.000 1.067 257 I CB 2.179 40.202 38.000 0.039 0.000 1.233 257 I HN 0.894 nan 8.210 nan 0.000 0.431 258 S N 6.441 122.188 115.700 0.079 0.000 2.549 258 S HA 0.884 5.354 4.470 -0.001 0.000 0.297 258 S C -0.693 173.999 174.600 0.153 0.000 1.115 258 S CA -0.502 57.703 58.200 0.008 0.000 1.059 258 S CB 1.728 64.909 63.200 -0.032 0.000 1.046 258 S HN 0.541 nan 8.310 nan 0.000 0.506 259 F N -1.510 118.475 119.950 0.057 0.000 2.678 259 F HA 0.802 5.328 4.527 -0.001 0.000 0.308 259 F C 0.607 176.429 175.800 0.036 0.000 1.118 259 F CA -0.367 57.662 58.000 0.049 0.000 0.959 259 F CB 0.784 39.809 39.000 0.043 0.000 1.305 259 F HN 1.169 nan 8.300 nan 0.000 0.443 260 G N 1.459 110.450 108.800 0.319 0.000 3.031 260 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.289 260 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.289 260 G C -1.519 173.431 174.900 0.083 0.000 1.393 260 G CA 0.376 45.595 45.100 0.198 0.000 1.010 260 G HN 1.454 nan 8.290 nan 0.000 0.579 261 L N 0.036 121.263 121.223 0.007 0.000 2.436 261 L HA 0.812 5.152 4.340 -0.001 0.000 0.268 261 L C -0.617 176.196 176.870 -0.095 0.000 0.974 261 L CA -0.765 54.062 54.840 -0.022 0.000 0.826 261 L CB 2.293 44.356 42.059 0.007 0.000 1.291 261 L HN 0.855 nan 8.230 nan 0.000 0.406 262 V N 3.771 123.611 119.914 -0.122 0.000 2.709 262 V HA 1.018 5.138 4.120 -0.001 0.000 0.308 262 V C -0.368 175.598 176.094 -0.213 0.000 1.062 262 V CA -0.020 62.184 62.300 -0.159 0.000 0.901 262 V CB 1.448 33.185 31.823 -0.143 0.000 1.003 262 V HN 1.047 nan 8.190 nan 0.000 0.425 263 A N 2.566 125.249 122.820 -0.228 0.000 2.609 263 A HA 0.890 5.209 4.320 -0.001 0.000 0.291 263 A C 0.160 177.600 177.584 -0.240 0.000 1.096 263 A CA 0.300 52.158 52.037 -0.298 0.000 0.684 263 A CB 1.599 20.367 19.000 -0.386 0.000 1.282 263 A HN 1.508 nan 8.150 nan 0.000 0.412 264 S N -0.896 114.660 115.700 -0.240 0.000 3.917 264 S HA -0.290 4.179 4.470 -0.001 0.000 0.601 264 S C 1.652 176.178 174.600 -0.124 0.000 2.206 264 S CA 1.966 60.070 58.200 -0.159 0.000 4.167 264 S CB -0.903 62.197 63.200 -0.168 0.000 0.372 264 S HN 1.187 nan 8.310 nan 0.000 0.766 265 M N 1.165 120.691 119.600 -0.123 0.000 2.260 265 M HA -0.104 4.376 4.480 -0.001 0.000 0.261 265 M C 2.402 178.622 176.300 -0.133 0.000 1.066 265 M CA 2.260 57.493 55.300 -0.112 0.000 1.082 265 M CB -2.216 30.316 32.600 -0.113 0.000 1.388 265 M HN 0.669 nan 8.290 nan 0.000 0.419 266 A N -0.794 121.938 122.820 -0.147 0.000 1.902 266 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 266 A C 2.483 179.985 177.584 -0.138 0.000 1.181 266 A CA 2.079 54.027 52.037 -0.149 0.000 0.623 266 A CB -0.721 18.186 19.000 -0.155 0.000 0.818 266 A HN 0.479 nan 8.150 nan 0.000 0.443 267 S N -0.459 115.164 115.700 -0.129 0.000 2.368 267 S HA -0.108 4.362 4.470 -0.001 0.000 0.224 267 S C 1.889 176.459 174.600 -0.050 0.000 1.029 267 S CA 1.370 59.509 58.200 -0.101 0.000 0.988 267 S CB -0.386 62.744 63.200 -0.118 0.000 0.838 267 S HN 0.351 nan 8.310 nan 0.000 0.462 268 V N 2.137 122.034 119.914 -0.028 0.000 2.343 268 V HA -0.146 3.973 4.120 -0.001 0.000 0.247 268 V C 2.045 178.116 176.094 -0.040 0.000 1.051 268 V CA 1.449 63.785 62.300 0.060 0.000 1.036 268 V CB -0.669 31.198 31.823 0.074 0.000 0.654 268 V HN 0.451 nan 8.190 nan 0.000 0.451 269 I N -0.359 120.105 120.570 -0.177 0.000 2.226 269 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 269 I C 2.432 178.396 176.117 -0.256 0.000 1.100 269 I CA 1.388 62.465 61.300 -0.371 0.000 1.374 269 I CB -0.387 37.348 38.000 -0.442 0.000 1.057 269 I HN 0.327 nan 8.210 nan 0.000 0.413 270 L N 1.468 122.600 121.223 -0.150 0.000 2.012 270 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 270 L C 2.468 179.279 176.870 -0.098 0.000 1.073 270 L CA 2.258 57.041 54.840 -0.094 0.000 0.748 270 L CB -0.750 41.263 42.059 -0.078 0.000 0.891 270 L HN 0.175 nan 8.230 nan 0.000 0.431 271 A N -1.185 121.579 122.820 -0.092 0.000 2.119 271 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 271 A C 2.229 179.579 177.584 -0.390 0.000 1.153 271 A CA 1.235 53.215 52.037 -0.095 0.000 0.692 271 A CB -0.871 18.187 19.000 0.098 0.000 0.799 271 A HN 0.663 nan 8.150 nan 0.000 0.458 272 S N -0.521 114.842 115.700 -0.562 0.000 2.593 272 S HA 0.327 4.797 4.470 -0.001 0.000 0.217 272 S C 1.085 175.475 174.600 -0.349 0.000 0.966 272 S CA 0.141 57.796 58.200 -0.908 0.000 0.914 272 S CB -0.614 62.122 63.200 -0.772 0.000 0.776 272 S HN 0.623 nan 8.310 nan 0.000 0.523 273 G N 1.454 110.151 108.800 -0.173 0.000 2.664 273 G HA2 0.194 4.154 3.960 -0.001 0.000 0.242 273 G HA3 0.194 4.154 3.960 -0.001 0.000 0.242 273 G C -0.343 174.504 174.900 -0.089 0.000 1.225 273 G CA -0.775 44.293 45.100 -0.054 0.000 0.849 273 G HN 0.459 nan 8.290 nan 0.000 0.581 274 K N 0.524 120.886 120.400 -0.064 0.000 2.466 274 K HA 0.290 4.610 4.320 -0.001 0.000 0.278 274 K C 0.929 177.499 176.600 -0.050 0.000 1.048 274 K CA 0.249 56.501 56.287 -0.058 0.000 1.088 274 K CB -0.186 32.281 32.500 -0.055 0.000 0.884 274 K HN 0.585 nan 8.250 nan 0.000 0.478 275 K N 2.893 123.268 120.400 -0.041 0.000 2.504 275 K HA 0.071 4.390 4.320 -0.001 0.000 0.278 275 K C 1.122 177.710 176.600 -0.019 0.000 1.025 275 K CA 0.570 56.842 56.287 -0.024 0.000 1.093 275 K CB -0.603 31.894 32.500 -0.005 0.000 0.873 275 K HN 0.946 nan 8.250 nan 0.000 0.483 276 G N 1.271 110.061 108.800 -0.016 0.000 2.213 276 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.236 276 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.236 276 G C 0.723 175.612 174.900 -0.018 0.000 0.991 276 G CA 0.540 45.633 45.100 -0.013 0.000 0.629 276 G HN 0.689 nan 8.290 nan 0.000 0.517 277 K N 0.238 120.622 120.400 -0.027 0.000 2.646 277 K HA 0.255 4.575 4.320 -0.001 0.000 0.206 277 K C 0.381 176.958 176.600 -0.037 0.000 1.069 277 K CA -0.390 55.877 56.287 -0.033 0.000 1.067 277 K CB 0.724 33.198 32.500 -0.044 0.000 0.807 277 K HN 0.235 nan 8.250 nan 0.000 0.482 278 R N 1.578 122.060 120.500 -0.029 0.000 2.265 278 R HA 0.308 4.648 4.340 -0.001 0.000 0.328 278 R C -0.336 175.958 176.300 -0.010 0.000 0.969 278 R CA -0.254 55.830 56.100 -0.027 0.000 0.832 278 R CB 1.168 31.450 30.300 -0.031 0.000 1.139 278 R HN -0.044 nan 8.270 nan 0.000 0.457 279 K N 0.616 121.014 120.400 -0.003 0.000 2.378 279 K HA 0.596 4.915 4.320 -0.001 0.000 0.244 279 K C -0.719 175.908 176.600 0.045 0.000 1.039 279 K CA -0.915 55.385 56.287 0.022 0.000 0.863 279 K CB 2.271 34.789 32.500 0.029 0.000 1.326 279 K HN 0.377 nan 8.250 nan 0.000 0.460 280 S N 0.511 116.254 115.700 0.072 0.000 2.543 280 S HA 0.380 4.849 4.470 -0.001 0.000 0.273 280 S C -1.299 173.384 174.600 0.137 0.000 1.152 280 S CA -0.798 57.465 58.200 0.105 0.000 0.910 280 S CB 0.656 63.903 63.200 0.077 0.000 1.105 280 S HN 0.498 nan 8.310 nan 0.000 0.465 281 L N 4.719 126.050 121.223 0.180 0.000 2.464 281 L HA 0.320 4.659 4.340 -0.001 0.000 0.264 281 L C -1.326 175.655 176.870 0.186 0.000 1.199 281 L CA -1.896 53.045 54.840 0.169 0.000 0.818 281 L CB 0.549 42.710 42.059 0.169 0.000 1.102 281 L HN 0.557 nan 8.230 nan 0.000 0.473 282 P HA -0.191 nan 4.420 nan 0.000 0.217 282 P C 0.468 177.923 177.300 0.259 0.000 1.162 282 P CA 1.691 64.951 63.100 0.267 0.000 0.901 282 P CB 0.071 31.887 31.700 0.194 0.000 0.793 283 N N -2.224 116.587 118.700 0.185 0.000 2.461 283 N HA 0.019 4.758 4.740 -0.001 0.000 0.188 283 N C 0.217 175.825 175.510 0.164 0.000 1.134 283 N CA -0.327 52.822 53.050 0.164 0.000 0.878 283 N CB -0.334 38.193 38.487 0.067 0.000 0.972 283 N HN 0.155 nan 8.380 nan 0.000 0.456 284 C N 1.993 121.395 119.300 0.171 0.000 2.657 284 C HA 0.148 4.608 4.460 -0.001 0.000 0.420 284 C C 0.062 175.123 174.990 0.119 0.000 1.323 284 C CA -0.383 58.720 59.018 0.141 0.000 1.894 284 C CB -0.413 27.405 27.740 0.130 0.000 2.681 284 C HN 0.319 nan 8.230 nan 0.000 0.613 285 R N 5.866 126.421 120.500 0.091 0.000 2.343 285 R HA 0.613 4.952 4.340 -0.001 0.000 0.320 285 R C -0.806 175.480 176.300 -0.023 0.000 0.956 285 R CA -0.272 55.880 56.100 0.087 0.000 0.836 285 R CB 0.970 31.378 30.300 0.180 0.000 1.151 285 R HN 0.717 nan 8.270 nan 0.000 0.450 286 I N 4.683 125.195 120.570 -0.096 0.000 2.474 286 I HA 0.495 4.665 4.170 -0.001 0.000 0.294 286 I C 0.476 176.383 176.117 -0.350 0.000 1.005 286 I CA -0.720 60.458 61.300 -0.203 0.000 1.113 286 I CB 1.682 39.582 38.000 -0.167 0.000 1.289 286 I HN 0.395 nan 8.210 nan 0.000 0.436 287 M N 4.436 123.782 119.600 -0.423 0.000 2.618 287 M HA 0.565 5.045 4.480 -0.001 0.000 0.281 287 M C -0.946 175.111 176.300 -0.405 0.000 1.267 287 M CA -0.586 54.405 55.300 -0.515 0.000 0.845 287 M CB 2.658 34.747 32.600 -0.851 0.000 1.732 287 M HN 0.466 nan 8.290 nan 0.000 0.461 288 I N 0.001 120.413 120.570 -0.264 0.000 2.927 288 I HA 0.029 4.198 4.170 -0.001 0.000 0.268 288 I C 1.062 177.131 176.117 -0.080 0.000 1.153 288 I CA 0.116 61.349 61.300 -0.110 0.000 1.459 288 I CB -0.287 37.731 38.000 0.029 0.000 1.149 288 I HN 0.847 nan 8.210 nan 0.000 0.443 289 H N 1.279 120.319 119.070 -0.050 0.000 2.767 289 H HA 0.197 4.752 4.556 -0.001 0.000 0.380 289 H C -0.317 174.973 175.328 -0.065 0.000 1.409 289 H CA -0.418 55.619 56.048 -0.018 0.000 1.463 289 H CB 0.111 29.867 29.762 -0.010 0.000 1.514 289 H HN 0.111 nan 8.280 nan 0.000 0.619 290 Q N 1.397 121.218 119.800 0.036 0.000 2.431 290 Q HA 0.161 4.500 4.340 -0.001 0.000 0.249 290 Q C -1.794 174.235 176.000 0.049 0.000 1.025 290 Q CA -1.962 53.807 55.803 -0.057 0.000 0.835 290 Q CB 1.681 30.392 28.738 -0.045 0.000 1.207 290 Q HN 0.685 nan 8.270 nan 0.000 0.490 291 P HA -0.127 nan 4.420 nan 0.000 0.223 291 P C 0.756 178.087 177.300 0.051 0.000 1.151 291 P CA 0.946 64.099 63.100 0.089 0.000 0.787 291 P CB 0.441 32.163 31.700 0.037 0.000 0.788 292 L N -1.551 119.655 121.223 -0.028 0.000 2.558 292 L HA 0.292 4.631 4.340 -0.001 0.000 0.225 292 L C 0.988 177.908 176.870 0.084 0.000 1.128 292 L CA 0.450 55.292 54.840 0.003 0.000 0.868 292 L CB -0.701 41.259 42.059 -0.165 0.000 1.006 292 L HN 0.092 nan 8.230 nan 0.000 0.454 293 G N 1.136 109.972 108.800 0.060 0.000 2.697 293 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.686 293 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.686 293 G C 0.264 175.219 174.900 0.092 0.000 1.179 293 G CA -0.138 45.020 45.100 0.096 0.000 0.765 293 G HN 0.258 nan 8.290 nan 0.000 0.649 294 N N 0.051 118.802 118.700 0.085 0.000 2.494 294 N HA 0.140 4.880 4.740 -0.001 0.000 0.182 294 N C 1.679 177.253 175.510 0.106 0.000 1.076 294 N CA 1.228 54.324 53.050 0.077 0.000 0.908 294 N CB 0.211 38.735 38.487 0.061 0.000 0.967 294 N HN 1.318 nan 8.380 nan 0.000 0.449 295 A N -0.052 122.842 122.820 0.123 0.000 2.337 295 A HA 0.218 4.538 4.320 -0.001 0.000 0.227 295 A C 1.295 178.970 177.584 0.151 0.000 1.259 295 A CA -0.761 51.343 52.037 0.111 0.000 0.870 295 A CB -1.136 17.911 19.000 0.078 0.000 0.927 295 A HN 0.251 nan 8.150 nan 0.000 0.497 296 F N 1.174 121.131 119.950 0.012 0.000 2.167 296 F HA -0.160 4.366 4.527 -0.001 0.000 0.301 296 F C 1.709 177.513 175.800 0.007 0.000 1.066 296 F CA 1.059 59.064 58.000 0.009 0.000 1.285 296 F CB -0.096 38.906 39.000 0.004 0.000 1.032 296 F HN 0.506 nan 8.300 nan 0.000 0.495 305 Q N 3.877 123.686 119.800 0.015 0.000 2.465 305 Q HA 0.365 4.704 4.340 -0.001 0.000 0.237 305 Q C 1.347 177.360 176.000 0.021 0.000 1.288 305 Q CA 1.173 56.983 55.803 0.012 0.000 0.888 305 Q CB 0.220 28.961 28.738 0.006 0.000 1.570 305 Q HN 0.912 nan 8.270 nan 0.000 0.532 306 T N 2.731 117.298 114.554 0.022 0.000 2.580 306 T HA -0.226 4.123 4.350 -0.001 0.000 0.265 306 T C 1.178 175.901 174.700 0.038 0.000 1.063 306 T CA 1.782 63.900 62.100 0.030 0.000 1.170 306 T CB -0.032 68.852 68.868 0.027 0.000 0.863 306 T HN 0.565 nan 8.240 nan 0.000 0.418 307 K N 0.420 120.839 120.400 0.031 0.000 2.113 307 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 307 K C 2.461 179.099 176.600 0.063 0.000 1.047 307 K CA 1.450 57.762 56.287 0.041 0.000 0.928 307 K CB -0.144 32.368 32.500 0.021 0.000 0.716 307 K HN 0.293 nan 8.250 nan 0.000 0.446 308 E N 1.272 121.496 120.200 0.040 0.000 2.107 308 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 308 E C 1.721 178.388 176.600 0.111 0.000 0.982 308 E CA 0.849 57.282 56.400 0.056 0.000 0.809 308 E CB -0.064 29.641 29.700 0.008 0.000 0.756 308 E HN 0.223 nan 8.360 nan 0.000 0.459 309 I N 0.269 120.884 120.570 0.074 0.000 2.208 309 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 309 I C 2.245 178.398 176.117 0.060 0.000 1.097 309 I CA 0.971 62.309 61.300 0.064 0.000 1.363 309 I CB -0.284 37.746 38.000 0.050 0.000 1.051 309 I HN 0.182 nan 8.210 nan 0.000 0.413 310 L N -0.526 120.741 121.223 0.073 0.000 2.046 310 L HA -0.260 4.080 4.340 -0.001 0.000 0.208 310 L C 2.714 179.621 176.870 0.062 0.000 1.077 310 L CA 1.484 56.363 54.840 0.065 0.000 0.747 310 L CB -0.736 41.369 42.059 0.077 0.000 0.896 310 L HN 0.266 nan 8.230 nan 0.000 0.432 311 Y N 0.692 120.982 120.300 -0.017 0.000 2.181 311 Y HA -0.238 4.311 4.550 -0.001 0.000 0.288 311 Y C 2.284 178.154 175.900 -0.050 0.000 1.146 311 Y CA 1.523 59.605 58.100 -0.030 0.000 1.164 311 Y CB -0.158 38.286 38.460 -0.026 0.000 0.982 311 Y HN 0.010 nan 8.280 nan 0.000 0.515 312 L N 0.030 121.302 121.223 0.082 0.000 2.141 312 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 312 L C 2.405 179.167 176.870 -0.179 0.000 1.094 312 L CA 1.214 56.040 54.840 -0.023 0.000 0.763 312 L CB -0.473 41.630 42.059 0.073 0.000 0.908 312 L HN 0.178 nan 8.230 nan 0.000 0.437 313 K N 0.547 120.815 120.400 -0.220 0.000 2.044 313 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 313 K C 2.569 178.749 176.600 -0.699 0.000 1.049 313 K CA 1.429 57.433 56.287 -0.472 0.000 0.945 313 K CB -0.215 32.063 32.500 -0.371 0.000 0.724 313 K HN 0.220 nan 8.250 nan 0.000 0.440 314 K N 1.576 121.783 120.400 -0.321 0.000 2.063 314 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 314 K C 2.042 178.614 176.600 -0.047 0.000 1.048 314 K CA 1.585 57.843 56.287 -0.049 0.000 0.928 314 K CB -1.007 31.489 32.500 -0.007 0.000 0.713 314 K HN 0.073 nan 8.250 nan 0.000 0.442 315 L N 0.249 121.288 121.223 -0.307 0.000 2.056 315 L HA 0.081 4.421 4.340 -0.001 0.000 0.207 315 L C 2.420 179.212 176.870 -0.129 0.000 1.078 315 L CA 1.656 56.295 54.840 -0.336 0.000 0.749 315 L CB -0.319 41.466 42.059 -0.456 0.000 0.901 315 L HN 0.488 nan 8.230 nan 0.000 0.433 316 L N -1.848 119.292 121.223 -0.139 0.000 2.017 316 L HA -0.270 4.070 4.340 -0.001 0.000 0.208 316 L C 2.454 179.340 176.870 0.026 0.000 1.073 316 L CA 1.440 56.251 54.840 -0.048 0.000 0.745 316 L CB -0.425 41.515 42.059 -0.199 0.000 0.894 316 L HN 0.246 nan 8.230 nan 0.000 0.432 317 Y N -0.057 120.254 120.300 0.019 0.000 2.128 317 Y HA -0.299 4.251 4.550 -0.001 0.000 0.284 317 Y C 2.645 178.487 175.900 -0.097 0.000 1.154 317 Y CA 1.730 59.815 58.100 -0.024 0.000 1.149 317 Y CB -1.311 37.123 38.460 -0.044 0.000 0.976 317 Y HN 0.353 nan 8.280 nan 0.000 0.505 318 H N -2.149 116.895 119.070 -0.043 0.000 2.319 318 H HA -0.173 4.383 4.556 -0.001 0.000 0.299 318 H C 2.064 177.218 175.328 -0.291 0.000 1.092 318 H CA 2.180 58.106 56.048 -0.203 0.000 1.302 318 H CB -0.803 28.749 29.762 -0.349 0.000 1.373 318 H HN 0.384 nan 8.280 nan 0.000 0.497 319 Y N -0.735 119.485 120.300 -0.132 0.000 2.181 319 Y HA -0.190 4.359 4.550 -0.001 0.000 0.288 319 Y C 2.406 177.899 175.900 -0.679 0.000 1.146 319 Y CA 0.463 58.288 58.100 -0.458 0.000 1.164 319 Y CB -0.091 38.175 38.460 -0.322 0.000 0.982 319 Y HN 0.156 nan 8.280 nan 0.000 0.515 320 L N -0.854 120.326 121.223 -0.073 0.000 2.093 320 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 320 L C 2.553 179.431 176.870 0.012 0.000 1.085 320 L CA 1.695 56.569 54.840 0.056 0.000 0.755 320 L CB -0.917 41.246 42.059 0.173 0.000 0.904 320 L HN 0.098 nan 8.230 nan 0.000 0.435 321 S N -0.939 114.727 115.700 -0.056 0.000 2.359 321 S HA -0.203 4.267 4.470 -0.001 0.000 0.224 321 S C 2.191 176.742 174.600 -0.081 0.000 1.035 321 S CA 1.678 59.832 58.200 -0.077 0.000 1.018 321 S CB -0.551 62.560 63.200 -0.149 0.000 0.876 321 S HN 0.779 nan 8.310 nan 0.000 0.448 322 S N -0.376 115.223 115.700 -0.169 0.000 2.507 322 S HA 0.096 4.566 4.470 -0.001 0.000 0.235 322 S C 1.442 176.080 174.600 0.064 0.000 0.988 322 S CA 0.512 58.645 58.200 -0.113 0.000 0.944 322 S CB -0.740 62.352 63.200 -0.179 0.000 0.762 322 S HN 0.688 nan 8.310 nan 0.000 0.526 323 F N 1.773 121.765 119.950 0.070 0.000 2.582 323 F HA 0.118 4.645 4.527 -0.001 0.000 0.290 323 F C 2.618 178.444 175.800 0.044 0.000 1.115 323 F CA 0.441 58.477 58.000 0.060 0.000 1.445 323 F CB 0.222 39.263 39.000 0.068 0.000 1.126 323 F HN 0.408 nan 8.300 nan 0.000 0.574 324 T N -4.595 110.085 114.554 0.210 0.000 3.010 324 T HA 0.154 4.504 4.350 -0.001 0.000 0.257 324 T C 0.668 175.373 174.700 0.008 0.000 1.020 324 T CA 0.016 62.184 62.100 0.113 0.000 0.938 324 T CB 0.010 68.959 68.868 0.135 0.000 1.049 324 T HN 0.142 nan 8.240 nan 0.000 0.522 325 N N 0.526 119.228 118.700 0.004 0.000 2.936 325 N HA -0.124 4.616 4.740 -0.001 0.000 0.236 325 N C -0.531 174.922 175.510 -0.095 0.000 0.930 325 N CA 0.907 53.935 53.050 -0.037 0.000 0.966 325 N CB -0.959 37.510 38.487 -0.029 0.000 1.090 325 N HN 0.498 nan 8.380 nan 0.000 0.592 326 Q N 0.934 120.650 119.800 -0.140 0.000 2.368 326 Q HA 0.272 4.612 4.340 -0.001 0.000 0.237 326 Q C 1.045 176.958 176.000 -0.145 0.000 0.987 326 Q CA 0.204 55.883 55.803 -0.208 0.000 0.896 326 Q CB 0.607 29.131 28.738 -0.357 0.000 1.241 326 Q HN 0.409 nan 8.270 nan 0.000 0.485 327 T N -3.106 111.362 114.554 -0.144 0.000 2.904 327 T HA 0.239 4.588 4.350 -0.001 0.000 0.290 327 T C 1.403 176.010 174.700 -0.155 0.000 1.018 327 T CA -0.754 61.266 62.100 -0.135 0.000 1.075 327 T CB 0.631 69.430 68.868 -0.116 0.000 0.986 327 T HN 0.245 nan 8.240 nan 0.000 0.523 328 V N 1.805 121.599 119.914 -0.200 0.000 2.469 328 V HA -0.139 3.981 4.120 -0.001 0.000 0.251 328 V C 2.638 178.602 176.094 -0.218 0.000 1.064 328 V CA 1.982 64.131 62.300 -0.251 0.000 1.066 328 V CB -1.138 30.444 31.823 -0.401 0.000 0.667 328 V HN 0.847 nan 8.190 nan 0.000 0.461 329 E N 0.279 120.380 120.200 -0.166 0.000 2.051 329 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 329 E C 2.369 178.886 176.600 -0.139 0.000 0.991 329 E CA 1.871 58.187 56.400 -0.140 0.000 0.799 329 E CB -0.889 28.751 29.700 -0.100 0.000 0.748 329 E HN 0.561 nan 8.360 nan 0.000 0.449 330 T N 1.474 115.960 114.554 -0.114 0.000 2.684 330 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 330 T C 1.755 176.432 174.700 -0.037 0.000 1.036 330 T CA 1.071 63.127 62.100 -0.073 0.000 1.148 330 T CB -0.180 68.637 68.868 -0.085 0.000 0.863 330 T HN 0.025 nan 8.240 nan 0.000 0.436 331 I N 1.388 121.918 120.570 -0.068 0.000 2.127 331 I HA -0.172 3.997 4.170 -0.001 0.000 0.241 331 I C 2.594 178.528 176.117 -0.305 0.000 1.075 331 I CA 1.615 62.882 61.300 -0.054 0.000 1.334 331 I CB -1.312 36.645 38.000 -0.072 0.000 1.040 331 I HN 0.409 nan 8.210 nan 0.000 0.405 332 E N 1.377 121.227 120.200 -0.584 0.000 2.058 332 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 332 E C 2.418 178.837 176.600 -0.302 0.000 0.997 332 E CA 2.387 58.325 56.400 -0.769 0.000 0.801 332 E CB -0.001 29.326 29.700 -0.621 0.000 0.746 332 E HN 0.449 nan 8.360 nan 0.000 0.450 333 K N 1.070 121.363 120.400 -0.178 0.000 2.032 333 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 333 K C 1.800 178.374 176.600 -0.043 0.000 1.048 333 K CA 1.984 58.218 56.287 -0.089 0.000 0.927 333 K CB -1.135 31.322 32.500 -0.073 0.000 0.712 333 K HN 0.253 nan 8.250 nan 0.000 0.441 334 D N -0.151 120.245 120.400 -0.005 0.000 2.117 334 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 334 D C 2.217 178.590 176.300 0.121 0.000 0.987 334 D CA 1.726 55.781 54.000 0.091 0.000 0.829 334 D CB -0.329 40.611 40.800 0.235 0.000 0.961 334 D HN 0.441 nan 8.370 nan 0.000 0.460 335 S N 0.487 116.227 115.700 0.066 0.000 2.356 335 S HA -0.152 4.318 4.470 -0.001 0.000 0.223 335 S C 1.385 176.056 174.600 0.119 0.000 1.032 335 S CA 1.227 59.510 58.200 0.138 0.000 1.005 335 S CB -0.123 63.188 63.200 0.185 0.000 0.867 335 S HN 0.066 nan 8.310 nan 0.000 0.449 336 D N 1.176 121.610 120.400 0.057 0.000 2.309 336 D HA -0.102 4.538 4.640 -0.001 0.000 0.212 336 D C 1.702 178.012 176.300 0.017 0.000 0.968 336 D CA 0.822 54.847 54.000 0.043 0.000 0.882 336 D CB -0.264 40.548 40.800 0.019 0.000 0.918 336 D HN 0.699 nan 8.370 nan 0.000 0.503 337 R N 0.530 121.043 120.500 0.021 0.000 2.515 337 R HA 0.082 4.422 4.340 -0.001 0.000 0.294 337 R C -0.551 175.759 176.300 0.018 0.000 1.021 337 R CA -0.285 55.822 56.100 0.012 0.000 1.081 337 R CB -0.088 30.215 30.300 0.004 0.000 1.263 337 R HN -0.281 nan 8.270 nan 0.000 0.557 338 D N 1.641 121.999 120.400 -0.070 0.000 2.802 338 D HA -0.257 4.383 4.640 -0.001 0.000 0.229 338 D C -1.214 175.172 176.300 0.142 0.000 1.203 338 D CA 1.067 54.882 54.000 -0.309 0.000 0.712 338 D CB -0.934 39.660 40.800 -0.343 0.000 0.973 338 D HN 0.408 nan 8.370 nan 0.000 0.407 339 Y N 1.437 121.791 120.300 0.090 0.000 2.404 339 Y HA 0.321 4.870 4.550 -0.001 0.000 0.344 339 Y C -0.849 175.133 175.900 0.136 0.000 0.995 339 Y CA -0.928 57.250 58.100 0.130 0.000 1.201 339 Y CB 0.192 38.678 38.460 0.042 0.000 1.151 339 Y HN -0.007 nan 8.280 nan 0.000 0.517 340 Y N 6.578 126.851 120.300 -0.044 0.000 2.320 340 Y HA 0.468 5.017 4.550 -0.001 0.000 0.334 340 Y C 0.014 175.665 175.900 -0.416 0.000 1.055 340 Y CA -0.628 57.367 58.100 -0.176 0.000 1.143 340 Y CB 1.106 39.570 38.460 0.006 0.000 1.193 340 Y HN 0.542 nan 8.280 nan 0.000 0.477 341 M N 3.153 122.545 119.600 -0.348 0.000 2.644 341 M HA 0.372 4.851 4.480 -0.001 0.000 0.316 341 M C -0.524 175.751 176.300 -0.041 0.000 1.200 341 M CA -1.016 54.107 55.300 -0.295 0.000 0.944 341 M CB 1.789 34.124 32.600 -0.441 0.000 1.691 341 M HN 0.721 nan 8.290 nan 0.000 0.471 342 N N 0.737 119.470 118.700 0.055 0.000 2.478 342 N HA 0.582 5.321 4.740 -0.001 0.000 0.275 342 N C 0.523 176.108 175.510 0.124 0.000 1.221 342 N CA -0.382 52.765 53.050 0.162 0.000 0.979 342 N CB 0.365 39.025 38.487 0.289 0.000 1.202 342 N HN 0.694 nan 8.380 nan 0.000 0.564 343 A N -0.003 122.952 122.820 0.224 0.000 1.881 343 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 343 A C 1.912 179.453 177.584 -0.071 0.000 1.215 343 A CA 2.018 54.127 52.037 0.120 0.000 0.648 343 A CB -1.244 17.909 19.000 0.254 0.000 0.832 343 A HN 0.687 nan 8.150 nan 0.000 0.455 344 L N 0.086 121.101 121.223 -0.346 0.000 2.017 344 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 344 L C 2.259 179.025 176.870 -0.174 0.000 1.073 344 L CA 2.563 57.130 54.840 -0.454 0.000 0.745 344 L CB -0.804 40.707 42.059 -0.913 0.000 0.894 344 L HN 0.571 nan 8.230 nan 0.000 0.432 345 E N -0.577 119.575 120.200 -0.081 0.000 2.153 345 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 345 E C 2.125 178.749 176.600 0.041 0.000 0.988 345 E CA 0.989 57.402 56.400 0.022 0.000 0.811 345 E CB -0.287 29.452 29.700 0.064 0.000 0.746 345 E HN 0.662 nan 8.360 nan 0.000 0.466 346 A N 1.860 124.672 122.820 -0.013 0.000 1.930 346 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 346 A C 2.087 179.708 177.584 0.061 0.000 1.175 346 A CA 1.501 53.536 52.037 -0.003 0.000 0.627 346 A CB -0.318 18.661 19.000 -0.036 0.000 0.815 346 A HN 0.077 nan 8.150 nan 0.000 0.443 347 K N -0.264 120.145 120.400 0.015 0.000 2.025 347 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 347 K C 2.130 178.755 176.600 0.041 0.000 1.049 347 K CA 1.655 57.950 56.287 0.014 0.000 0.933 347 K CB -0.248 32.230 32.500 -0.037 0.000 0.714 347 K HN 0.612 nan 8.250 nan 0.000 0.438 348 Q N -0.898 118.926 119.800 0.041 0.000 2.226 348 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 348 Q C 1.739 177.797 176.000 0.097 0.000 0.975 348 Q CA 1.470 57.304 55.803 0.051 0.000 0.866 348 Q CB -0.140 28.627 28.738 0.048 0.000 0.915 348 Q HN 0.409 nan 8.270 nan 0.000 0.440 349 Y N -0.070 120.239 120.300 0.017 0.000 2.395 349 Y HA 0.004 4.554 4.550 -0.001 0.000 0.293 349 Y C 1.403 177.321 175.900 0.029 0.000 1.123 349 Y CA 1.412 59.533 58.100 0.036 0.000 1.227 349 Y CB 0.387 38.874 38.460 0.046 0.000 1.012 349 Y HN 0.205 nan 8.280 nan 0.000 0.552 350 G N -0.462 108.430 108.800 0.154 0.000 2.138 350 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.193 350 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.193 350 G C 0.824 175.807 174.900 0.138 0.000 0.998 350 G CA 0.315 45.473 45.100 0.098 0.000 0.668 350 G HN 0.422 nan 8.290 nan 0.000 0.516 351 I N 0.416 121.085 120.570 0.165 0.000 2.400 351 I HA 0.248 4.417 4.170 -0.001 0.000 0.248 351 I C 1.571 177.719 176.117 0.052 0.000 1.109 351 I CA 1.204 62.576 61.300 0.121 0.000 1.425 351 I CB -0.022 38.030 38.000 0.088 0.000 1.094 351 I HN 0.477 nan 8.210 nan 0.000 0.425 352 I N -3.413 117.180 120.570 0.039 0.000 2.892 352 I HA 0.388 4.558 4.170 -0.001 0.000 0.306 352 I C -0.128 175.997 176.117 0.013 0.000 1.078 352 I CA -0.748 60.561 61.300 0.015 0.000 1.032 352 I CB 1.893 39.899 38.000 0.010 0.000 1.229 352 I HN -0.163 nan 8.210 nan 0.000 0.435 353 D N 1.743 122.145 120.400 0.004 0.000 2.216 353 D HA 0.021 4.660 4.640 -0.001 0.000 0.208 353 D C 0.034 176.333 176.300 -0.002 0.000 0.960 353 D CA 1.111 55.112 54.000 0.001 0.000 0.861 353 D CB 0.464 41.262 40.800 -0.003 0.000 0.985 353 D HN 0.801 nan 8.370 nan 0.000 0.493 354 E N -0.391 119.809 120.200 0.000 0.000 2.392 354 E HA 0.451 4.801 4.350 -0.001 0.000 0.279 354 E C -1.353 175.254 176.600 0.011 0.000 0.964 354 E CA -0.840 55.560 56.400 -0.000 0.000 0.777 354 E CB 2.118 31.820 29.700 0.004 0.000 1.249 354 E HN -0.310 nan 8.360 nan 0.000 0.449 355 V N 2.829 122.748 119.914 0.008 0.000 2.364 355 V HA 0.245 4.364 4.120 -0.001 0.000 0.272 355 V C 0.328 176.462 176.094 0.067 0.000 1.036 355 V CA -0.597 61.728 62.300 0.042 0.000 0.880 355 V CB 0.601 32.436 31.823 0.020 0.000 0.991 355 V HN 0.602 nan 8.190 nan 0.000 0.460 356 I N 3.912 124.531 120.570 0.083 0.000 2.668 356 I HA 0.172 4.341 4.170 -0.001 0.000 0.285 356 I C 1.124 177.296 176.117 0.091 0.000 1.168 356 I CA 0.540 61.887 61.300 0.079 0.000 1.424 356 I CB 0.336 38.387 38.000 0.085 0.000 1.377 356 I HN 0.846 nan 8.210 nan 0.000 0.560 357 E N 5.176 125.420 120.200 0.074 0.000 2.373 357 E HA 0.431 4.781 4.350 -0.001 0.000 0.267 357 E C -0.230 176.408 176.600 0.064 0.000 1.032 357 E CA -0.280 56.166 56.400 0.076 0.000 0.889 357 E CB 1.001 30.737 29.700 0.060 0.000 0.984 357 E HN 0.642 nan 8.360 nan 0.000 0.425 358 T N 1.146 115.737 114.554 0.062 0.000 2.901 358 T HA 0.361 4.711 4.350 -0.001 0.000 0.293 358 T C 0.813 175.529 174.700 0.027 0.000 1.084 358 T CA -0.664 61.460 62.100 0.040 0.000 1.008 358 T CB 1.297 70.187 68.868 0.037 0.000 1.170 358 T HN 0.509 nan 8.240 nan 0.000 0.509 359 K N 0.226 120.634 120.400 0.013 0.000 2.442 359 K HA 0.068 4.388 4.320 -0.001 0.000 0.198 359 K C 0.200 176.798 176.600 -0.003 0.000 1.042 359 K CA 0.545 56.836 56.287 0.006 0.000 0.958 359 K CB 0.002 32.502 32.500 -0.001 0.000 0.766 359 K HN 0.116 nan 8.250 nan 0.000 0.474 360 L N 2.086 123.304 121.223 -0.008 0.000 2.316 360 L HA 0.326 4.665 4.340 -0.001 0.000 0.280 360 L C -2.636 174.218 176.870 -0.025 0.000 1.006 360 L CA -2.447 52.375 54.840 -0.029 0.000 0.836 360 L CB 1.089 43.117 42.059 -0.051 0.000 1.221 360 L HN -0.163 nan 8.230 nan 0.000 0.418 361 P HA 0.106 nan 4.420 nan 0.000 0.275 361 P C -0.933 176.324 177.300 -0.072 0.000 1.227 361 P CA -0.150 62.951 63.100 0.001 0.000 0.781 361 P CB 0.614 32.324 31.700 0.017 0.000 0.906 362 H N 4.364 123.317 119.070 -0.195 0.000 2.767 362 H HA 0.119 4.675 4.556 -0.001 0.000 0.316 362 H C -1.487 173.592 175.328 -0.415 0.000 1.059 362 H CA -1.544 54.226 56.048 -0.463 0.000 1.461 362 H CB 0.754 29.899 29.762 -1.028 0.000 1.475 362 H HN 0.208 nan 8.280 nan 0.000 0.531 363 P HA -0.175 nan 4.420 nan 0.000 0.218 363 P C -0.055 177.206 177.300 -0.065 0.000 1.146 363 P CA 1.403 64.273 63.100 -0.382 0.000 0.820 363 P CB 0.050 31.308 31.700 -0.736 0.000 0.778 364 Y N -3.139 117.330 120.300 0.282 0.000 2.607 364 Y HA 0.356 4.905 4.550 -0.001 0.000 0.266 364 Y C 0.852 177.004 175.900 0.419 0.000 1.178 364 Y CA -1.207 57.047 58.100 0.256 0.000 1.226 364 Y CB -0.824 37.782 38.460 0.244 0.000 1.144 364 Y HN -0.067 nan 8.280 nan 0.000 0.528 365 F N 0.000 120.072 119.950 0.204 0.000 2.286 365 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 365 F CA 0.000 58.050 58.000 0.084 0.000 1.383 365 F CB 0.000 39.017 39.000 0.029 0.000 1.145 365 F HN 0.000 nan 8.300 nan 0.000 0.574