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 3hc5_1_A DATA FIRST_RESID 244 DATA SEQUENCE ELTPDQQTLL HFIMDSYNKQ RMPQEITNKI LKEEFSAEEN FLILTEMATN DATA SEQUENCE HVQVLVEFTK KLPGFQTLDH EDQIALLKGS AVEAMFLRSA EIFNKKLPSG DATA SEQUENCE HSDLLEERIR NSGISDEYIT PMFSFYKSIG ELKMTQEEYA LLTAIVILSP DATA SEQUENCE DRQYIKDREA VEKLQEPLLD VLQKLCKIHQ PENPQHFACL LGRLTELRTF DATA SEQUENCE NHHHAEMLMS WRVNDHKFTP LLCEIWDVQ 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 244 E HA 0.000 nan 4.350 nan 0.000 0.291 244 E C 0.000 176.581 176.600 -0.031 0.000 1.382 244 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 244 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 245 L N 0.939 122.149 121.223 -0.022 0.000 3.133 245 L HA -0.164 4.175 4.340 -0.001 0.000 0.697 245 L C 1.286 178.153 176.870 -0.005 0.000 1.093 245 L CA 0.499 55.336 54.840 -0.004 0.000 1.305 245 L CB -1.718 40.349 42.059 0.013 0.000 1.841 245 L HN 0.918 nan 8.230 nan 0.000 0.896 246 T N -0.613 113.936 114.554 -0.007 0.000 2.887 246 T HA 0.298 4.647 4.350 -0.001 0.000 0.371 246 T C -0.777 173.920 174.700 -0.005 0.000 1.126 246 T CA 0.042 62.138 62.100 -0.007 0.000 1.043 246 T CB 0.607 69.471 68.868 -0.007 0.000 1.362 246 T HN 0.416 nan 8.240 nan 0.000 0.525 247 P HA 0.110 nan 4.420 nan 0.000 0.215 247 P C 0.927 178.226 177.300 -0.002 0.000 1.157 247 P CA 1.010 64.106 63.100 -0.007 0.000 0.869 247 P CB -0.203 31.491 31.700 -0.009 0.000 0.781 248 D N -0.355 120.045 120.400 0.000 0.000 2.280 248 D HA -0.175 4.464 4.640 -0.001 0.000 0.206 248 D C 2.204 178.510 176.300 0.011 0.000 0.988 248 D CA 1.227 55.230 54.000 0.005 0.000 0.886 248 D CB -0.167 40.636 40.800 0.004 0.000 0.914 248 D HN 0.395 nan 8.370 nan 0.000 0.473 249 Q N -1.452 118.355 119.800 0.011 0.000 2.287 249 Q HA 0.034 4.373 4.340 -0.001 0.000 0.201 249 Q C 2.535 178.555 176.000 0.033 0.000 0.946 249 Q CA 0.986 56.801 55.803 0.020 0.000 0.868 249 Q CB -0.276 28.469 28.738 0.012 0.000 0.967 249 Q HN 0.326 nan 8.270 nan 0.000 0.516 250 Q N 0.806 120.621 119.800 0.025 0.000 2.368 250 Q HA -0.159 4.181 4.340 -0.001 0.000 0.210 250 Q C 1.782 177.804 176.000 0.037 0.000 0.982 250 Q CA 1.949 57.771 55.803 0.031 0.000 0.884 250 Q CB -0.972 27.765 28.738 -0.002 0.000 0.933 250 Q HN 0.383 nan 8.270 nan 0.000 0.460 251 T N -1.122 113.450 114.554 0.030 0.000 2.983 251 T HA 0.028 4.378 4.350 -0.001 0.000 0.250 251 T C 1.861 176.604 174.700 0.072 0.000 1.037 251 T CA 0.919 63.043 62.100 0.041 0.000 1.142 251 T CB -0.197 68.681 68.868 0.017 0.000 0.876 251 T HN 0.423 nan 8.240 nan 0.000 0.455 252 L N 1.699 122.954 121.223 0.053 0.000 1.994 252 L HA 0.106 4.445 4.340 -0.001 0.000 0.208 252 L C 2.243 179.151 176.870 0.063 0.000 1.071 252 L CA 1.819 56.687 54.840 0.047 0.000 0.745 252 L CB -1.241 40.838 42.059 0.033 0.000 0.892 252 L HN 0.361 nan 8.230 nan 0.000 0.431 253 L N -0.815 120.454 121.223 0.078 0.000 2.043 253 L HA -0.271 4.068 4.340 -0.001 0.000 0.212 253 L C 2.450 179.378 176.870 0.097 0.000 1.075 253 L CA 2.064 56.953 54.840 0.082 0.000 0.752 253 L CB -1.008 41.107 42.059 0.093 0.000 0.891 253 L HN 0.451 nan 8.230 nan 0.000 0.432 254 H N -1.779 117.306 119.070 0.026 0.000 2.423 254 H HA -0.105 4.451 4.556 -0.001 0.000 0.297 254 H C 2.155 177.503 175.328 0.033 0.000 1.075 254 H CA 2.082 58.148 56.048 0.031 0.000 1.342 254 H CB -0.383 29.393 29.762 0.024 0.000 1.395 254 H HN 0.424 nan 8.280 nan 0.000 0.530 255 F N 0.293 120.311 119.950 0.113 0.000 2.146 255 F HA -0.018 4.508 4.527 -0.001 0.000 0.298 255 F C 2.532 178.348 175.800 0.026 0.000 1.096 255 F CA 1.418 59.451 58.000 0.056 0.000 1.275 255 F CB -1.078 37.943 39.000 0.035 0.000 1.008 255 F HN 0.167 nan 8.300 nan 0.000 0.480 256 I N -0.322 120.266 120.570 0.031 0.000 2.202 256 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 256 I C 2.457 178.659 176.117 0.142 0.000 1.091 256 I CA 1.270 62.604 61.300 0.056 0.000 1.368 256 I CB -0.477 37.560 38.000 0.061 0.000 1.058 256 I HN 0.253 nan 8.210 nan 0.000 0.410 257 M N 0.028 119.661 119.600 0.055 0.000 2.460 257 M HA -0.163 4.316 4.480 -0.001 0.000 0.263 257 M C 1.630 177.968 176.300 0.063 0.000 1.071 257 M CA 1.367 56.697 55.300 0.049 0.000 1.096 257 M CB -1.405 31.137 32.600 -0.096 0.000 1.408 257 M HN 0.221 nan 8.290 nan 0.000 0.463 258 D N 0.053 120.472 120.400 0.030 0.000 2.085 258 D HA -0.074 4.565 4.640 -0.001 0.000 0.199 258 D C 1.799 178.154 176.300 0.092 0.000 0.981 258 D CA 1.644 55.664 54.000 0.033 0.000 0.834 258 D CB 0.317 41.132 40.800 0.025 0.000 0.992 258 D HN 0.182 nan 8.370 nan 0.000 0.457 259 S N -0.846 114.927 115.700 0.122 0.000 2.354 259 S HA -0.205 4.264 4.470 -0.001 0.000 0.219 259 S C 1.837 176.639 174.600 0.337 0.000 1.035 259 S CA 1.127 59.431 58.200 0.173 0.000 1.037 259 S CB -0.964 62.265 63.200 0.049 0.000 0.956 259 S HN 0.413 nan 8.310 nan 0.000 0.428 260 Y N 2.646 123.205 120.300 0.431 0.000 2.271 260 Y HA -0.215 4.334 4.550 -0.001 0.000 0.284 260 Y C 2.095 178.029 175.900 0.057 0.000 1.189 260 Y CA 1.472 59.725 58.100 0.254 0.000 1.229 260 Y CB -0.240 38.352 38.460 0.221 0.000 0.973 260 Y HN 0.215 nan 8.280 nan 0.000 0.537 261 N N 0.407 119.202 118.700 0.159 0.000 2.373 261 N HA -0.015 4.724 4.740 -0.001 0.000 0.181 261 N C 0.229 175.731 175.510 -0.014 0.000 1.082 261 N CA 0.735 53.815 53.050 0.050 0.000 0.885 261 N CB -0.044 38.488 38.487 0.075 0.000 0.977 261 N HN 0.270 nan 8.380 nan 0.000 0.462 262 K N 1.104 121.504 120.400 -0.000 0.000 2.472 262 K HA 0.192 4.511 4.320 -0.001 0.000 0.280 262 K C 0.408 176.975 176.600 -0.054 0.000 1.028 262 K CA 0.241 56.518 56.287 -0.015 0.000 1.045 262 K CB -1.249 31.253 32.500 0.003 0.000 0.902 262 K HN 0.420 nan 8.250 nan 0.000 0.478 263 Q N 1.688 121.459 119.800 -0.048 0.000 2.641 263 Q HA 0.422 4.761 4.340 -0.001 0.000 0.225 263 Q C 1.620 177.587 176.000 -0.055 0.000 1.309 263 Q CA 0.580 56.346 55.803 -0.061 0.000 0.935 263 Q CB -0.718 27.991 28.738 -0.047 0.000 1.557 263 Q HN 1.085 nan 8.270 nan 0.000 0.563 264 R N 1.771 122.229 120.500 -0.070 0.000 2.062 264 R HA 0.182 4.521 4.340 -0.001 0.000 0.226 264 R C 1.393 177.660 176.300 -0.054 0.000 1.125 264 R CA 1.281 57.344 56.100 -0.060 0.000 0.966 264 R CB -0.341 29.914 30.300 -0.075 0.000 0.861 264 R HN 0.719 nan 8.270 nan 0.000 0.433 265 M N 2.396 121.962 119.600 -0.057 0.000 2.268 265 M HA 0.192 4.671 4.480 -0.001 0.000 0.349 265 M C -2.251 174.026 176.300 -0.038 0.000 1.485 265 M CA -2.274 53.000 55.300 -0.044 0.000 1.094 265 M CB 0.701 33.276 32.600 -0.041 0.000 1.843 265 M HN 0.032 nan 8.290 nan 0.000 0.460 266 P HA 0.077 nan 4.420 nan 0.000 0.268 266 P C 0.498 177.786 177.300 -0.019 0.000 1.204 266 P CA -0.125 62.959 63.100 -0.027 0.000 0.768 266 P CB 0.569 32.253 31.700 -0.028 0.000 0.842 267 Q N 2.617 122.409 119.800 -0.013 0.000 2.096 267 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 267 Q C 2.167 178.166 176.000 -0.002 0.000 0.982 267 Q CA 2.224 58.028 55.803 0.002 0.000 0.850 267 Q CB -0.286 28.455 28.738 0.004 0.000 0.901 267 Q HN 0.597 nan 8.270 nan 0.000 0.422 268 E N 0.490 120.681 120.200 -0.014 0.000 2.267 268 E HA -0.177 4.172 4.350 -0.001 0.000 0.197 268 E C 1.597 178.177 176.600 -0.034 0.000 0.998 268 E CA 1.406 57.793 56.400 -0.023 0.000 0.830 268 E CB -0.428 29.258 29.700 -0.023 0.000 0.751 268 E HN 0.404 nan 8.360 nan 0.000 0.491 269 I N 1.586 122.137 120.570 -0.032 0.000 2.296 269 I HA -0.115 4.055 4.170 -0.001 0.000 0.242 269 I C 2.936 179.025 176.117 -0.047 0.000 1.087 269 I CA 2.108 63.383 61.300 -0.043 0.000 1.393 269 I CB -1.224 36.752 38.000 -0.041 0.000 1.093 269 I HN 0.516 nan 8.210 nan 0.000 0.421 270 T N -1.261 113.281 114.554 -0.021 0.000 3.007 270 T HA -0.064 4.286 4.350 -0.001 0.000 0.270 270 T C 1.538 176.221 174.700 -0.029 0.000 1.107 270 T CA 0.839 62.942 62.100 0.006 0.000 1.118 270 T CB -0.426 68.475 68.868 0.056 0.000 0.889 270 T HN 0.115 nan 8.240 nan 0.000 0.506 271 N N 1.701 120.365 118.700 -0.059 0.000 2.381 271 N HA 0.023 4.762 4.740 -0.001 0.000 0.182 271 N C 1.661 177.027 175.510 -0.240 0.000 1.025 271 N CA 0.742 53.688 53.050 -0.172 0.000 0.888 271 N CB -0.164 38.278 38.487 -0.076 0.000 0.965 271 N HN 0.604 nan 8.380 nan 0.000 0.438 272 K N 0.436 120.736 120.400 -0.168 0.000 2.211 272 K HA 0.020 4.339 4.320 -0.001 0.000 0.203 272 K C 1.824 178.292 176.600 -0.220 0.000 1.050 272 K CA 0.535 56.721 56.287 -0.169 0.000 0.945 272 K CB 0.002 32.423 32.500 -0.131 0.000 0.732 272 K HN 0.193 nan 8.250 nan 0.000 0.451 273 I N 0.983 121.417 120.570 -0.227 0.000 2.335 273 I HA -0.284 3.886 4.170 -0.001 0.000 0.251 273 I C 2.229 178.224 176.117 -0.203 0.000 1.129 273 I CA 0.900 62.087 61.300 -0.189 0.000 1.402 273 I CB -0.108 37.844 38.000 -0.079 0.000 1.069 273 I HN 0.162 nan 8.210 nan 0.000 0.424 274 L N 1.204 122.234 121.223 -0.322 0.000 2.221 274 L HA -0.075 4.265 4.340 -0.001 0.000 0.202 274 L C 2.252 179.090 176.870 -0.054 0.000 1.074 274 L CA 1.477 56.218 54.840 -0.166 0.000 0.795 274 L CB -0.415 41.442 42.059 -0.337 0.000 0.960 274 L HN 0.137 nan 8.230 nan 0.000 0.458 275 K N -1.092 119.233 120.400 -0.124 0.000 2.361 275 K HA 0.147 4.466 4.320 -0.001 0.000 0.196 275 K C 0.305 176.851 176.600 -0.089 0.000 1.039 275 K CA 0.066 56.312 56.287 -0.069 0.000 1.001 275 K CB -0.150 32.309 32.500 -0.069 0.000 0.795 275 K HN 0.136 nan 8.250 nan 0.000 0.495 276 E N 1.797 121.883 120.200 -0.190 0.000 2.345 276 E HA 0.123 4.472 4.350 -0.001 0.000 0.259 276 E C -0.081 176.357 176.600 -0.269 0.000 1.117 276 E CA 0.171 56.449 56.400 -0.204 0.000 0.913 276 E CB 0.432 29.998 29.700 -0.224 0.000 1.057 276 E HN 0.383 nan 8.360 nan 0.000 0.432 277 E N 1.223 121.336 120.200 -0.144 0.000 2.437 277 E HA 0.091 4.441 4.350 -0.001 0.000 0.263 277 E C -0.656 175.845 176.600 -0.166 0.000 1.030 277 E CA 0.148 56.518 56.400 -0.050 0.000 0.934 277 E CB -0.104 29.597 29.700 0.002 0.000 0.943 277 E HN 0.318 nan 8.360 nan 0.000 0.444 278 F N 1.936 121.898 119.950 0.020 0.000 2.313 278 F HA 0.436 4.962 4.527 -0.001 0.000 0.369 278 F C 0.767 176.590 175.800 0.039 0.000 1.109 278 F CA 0.128 58.147 58.000 0.031 0.000 1.132 278 F CB 1.178 40.195 39.000 0.029 0.000 1.291 278 F HN 0.516 nan 8.300 nan 0.000 0.496 279 S N 0.941 116.723 115.700 0.137 0.000 2.579 279 S HA 0.731 5.200 4.470 -0.001 0.000 0.272 279 S C 0.510 175.183 174.600 0.122 0.000 1.141 279 S CA -0.441 57.832 58.200 0.122 0.000 0.843 279 S CB 1.535 64.785 63.200 0.084 0.000 1.122 279 S HN 0.545 nan 8.310 nan 0.000 0.468 280 A N 1.275 124.174 122.820 0.131 0.000 1.917 280 A HA 0.015 4.334 4.320 -0.001 0.000 0.219 280 A C 2.254 179.944 177.584 0.176 0.000 1.182 280 A CA 2.698 54.831 52.037 0.161 0.000 0.633 280 A CB -1.953 17.138 19.000 0.152 0.000 0.819 280 A HN 1.371 nan 8.150 nan 0.000 0.448 281 E N -0.369 119.913 120.200 0.137 0.000 2.028 281 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 281 E C 1.854 178.538 176.600 0.139 0.000 0.988 281 E CA 1.755 58.241 56.400 0.144 0.000 0.799 281 E CB -0.706 29.045 29.700 0.085 0.000 0.755 281 E HN 0.720 nan 8.360 nan 0.000 0.447 282 E N 1.134 121.377 120.200 0.073 0.000 2.110 282 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 282 E C 1.983 178.580 176.600 -0.004 0.000 0.988 282 E CA 1.474 57.883 56.400 0.015 0.000 0.804 282 E CB -0.188 29.490 29.700 -0.038 0.000 0.745 282 E HN 0.488 nan 8.360 nan 0.000 0.458 283 N N -0.245 118.475 118.700 0.033 0.000 2.104 283 N HA -0.170 4.569 4.740 -0.001 0.000 0.190 283 N C 1.577 177.113 175.510 0.042 0.000 1.024 283 N CA 1.190 54.260 53.050 0.034 0.000 0.853 283 N CB -0.585 37.977 38.487 0.124 0.000 1.008 283 N HN 0.254 nan 8.380 nan 0.000 0.424 284 F N 1.437 121.358 119.950 -0.048 0.000 2.146 284 F HA 0.024 4.551 4.527 -0.001 0.000 0.298 284 F C 1.985 177.685 175.800 -0.168 0.000 1.096 284 F CA 0.877 58.785 58.000 -0.153 0.000 1.275 284 F CB -0.139 38.708 39.000 -0.255 0.000 1.008 284 F HN -0.066 nan 8.300 nan 0.000 0.480 285 L N -0.093 121.127 121.223 -0.006 0.000 2.056 285 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 285 L C 2.460 179.222 176.870 -0.180 0.000 1.078 285 L CA 1.380 56.168 54.840 -0.087 0.000 0.749 285 L CB -0.719 41.348 42.059 0.013 0.000 0.901 285 L HN 0.170 nan 8.230 nan 0.000 0.433 286 I N -0.231 120.253 120.570 -0.145 0.000 2.226 286 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 286 I C 2.413 178.429 176.117 -0.168 0.000 1.100 286 I CA 1.314 62.528 61.300 -0.143 0.000 1.374 286 I CB -0.167 37.752 38.000 -0.135 0.000 1.057 286 I HN 0.231 nan 8.210 nan 0.000 0.413 287 L N -0.153 120.941 121.223 -0.215 0.000 2.141 287 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 287 L C 2.516 179.223 176.870 -0.273 0.000 1.094 287 L CA 1.265 55.977 54.840 -0.215 0.000 0.763 287 L CB -0.706 41.228 42.059 -0.209 0.000 0.908 287 L HN 0.240 nan 8.230 nan 0.000 0.437 288 T N -1.142 113.161 114.554 -0.418 0.000 2.857 288 T HA -0.205 4.144 4.350 -0.001 0.000 0.266 288 T C 1.768 176.362 174.700 -0.177 0.000 1.048 288 T CA 1.290 63.190 62.100 -0.334 0.000 1.139 288 T CB 0.006 68.615 68.868 -0.431 0.000 0.874 288 T HN 0.370 nan 8.240 nan 0.000 0.455 289 E N 0.101 120.204 120.200 -0.161 0.000 2.152 289 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 289 E C 1.981 178.525 176.600 -0.093 0.000 0.983 289 E CA 0.768 57.102 56.400 -0.110 0.000 0.818 289 E CB -0.009 29.633 29.700 -0.098 0.000 0.758 289 E HN 0.185 nan 8.360 nan 0.000 0.467 290 M N 0.607 120.147 119.600 -0.099 0.000 2.099 290 M HA -0.015 4.464 4.480 -0.001 0.000 0.262 290 M C 2.327 178.594 176.300 -0.055 0.000 1.067 290 M CA 1.616 56.868 55.300 -0.080 0.000 1.124 290 M CB -1.238 31.304 32.600 -0.097 0.000 1.353 290 M HN 0.253 nan 8.290 nan 0.000 0.410 291 A N -1.343 121.440 122.820 -0.062 0.000 1.902 291 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 291 A C 2.394 179.931 177.584 -0.080 0.000 1.181 291 A CA 2.379 54.400 52.037 -0.026 0.000 0.623 291 A CB -1.237 17.778 19.000 0.025 0.000 0.818 291 A HN 0.488 nan 8.150 nan 0.000 0.443 292 T N -0.690 113.793 114.554 -0.119 0.000 2.951 292 T HA -0.078 4.271 4.350 -0.001 0.000 0.268 292 T C 1.804 176.441 174.700 -0.104 0.000 1.073 292 T CA 1.414 63.425 62.100 -0.147 0.000 1.134 292 T CB -0.512 68.280 68.868 -0.126 0.000 0.884 292 T HN 0.513 nan 8.240 nan 0.000 0.479 293 N N -0.118 118.542 118.700 -0.067 0.000 2.250 293 N HA -0.071 4.668 4.740 -0.001 0.000 0.181 293 N C 1.678 177.165 175.510 -0.038 0.000 1.017 293 N CA 0.864 53.882 53.050 -0.053 0.000 0.866 293 N CB -0.270 38.192 38.487 -0.042 0.000 0.985 293 N HN 0.501 nan 8.380 nan 0.000 0.429 294 H N 0.991 119.992 119.070 -0.116 0.000 2.423 294 H HA 0.055 4.610 4.556 -0.001 0.000 0.297 294 H C 1.930 177.191 175.328 -0.113 0.000 1.075 294 H CA 0.913 56.892 56.048 -0.116 0.000 1.342 294 H CB -0.044 29.651 29.762 -0.111 0.000 1.395 294 H HN -0.124 nan 8.280 nan 0.000 0.530 295 V N 0.485 120.315 119.914 -0.140 0.000 2.469 295 V HA -0.285 3.834 4.120 -0.001 0.000 0.251 295 V C 2.194 178.178 176.094 -0.183 0.000 1.064 295 V CA 2.146 64.333 62.300 -0.188 0.000 1.066 295 V CB -0.451 31.248 31.823 -0.206 0.000 0.667 295 V HN 0.546 nan 8.190 nan 0.000 0.461 296 Q N -0.776 118.931 119.800 -0.154 0.000 2.123 296 Q HA -0.107 4.232 4.340 -0.001 0.000 0.199 296 Q C 2.338 178.257 176.000 -0.136 0.000 0.966 296 Q CA 1.398 57.129 55.803 -0.121 0.000 0.845 296 Q CB -0.146 28.537 28.738 -0.092 0.000 0.907 296 Q HN 0.556 nan 8.270 nan 0.000 0.439 297 V N 1.061 120.857 119.914 -0.196 0.000 2.427 297 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 297 V C 2.127 178.094 176.094 -0.211 0.000 1.051 297 V CA 1.376 63.552 62.300 -0.207 0.000 1.048 297 V CB -0.434 31.225 31.823 -0.273 0.000 0.666 297 V HN 0.333 nan 8.190 nan 0.000 0.456 298 L N -0.501 120.532 121.223 -0.316 0.000 2.005 298 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 298 L C 2.512 179.341 176.870 -0.069 0.000 1.072 298 L CA 1.239 55.957 54.840 -0.203 0.000 0.744 298 L CB -0.611 41.301 42.059 -0.244 0.000 0.895 298 L HN 0.184 nan 8.230 nan 0.000 0.433 299 V N -0.137 119.716 119.914 -0.102 0.000 2.332 299 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 299 V C 2.229 178.279 176.094 -0.072 0.000 1.055 299 V CA 1.949 64.197 62.300 -0.087 0.000 1.038 299 V CB -0.552 31.235 31.823 -0.060 0.000 0.651 299 V HN 0.451 nan 8.190 nan 0.000 0.450 300 E N -1.076 119.097 120.200 -0.045 0.000 2.347 300 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 300 E C 1.824 178.424 176.600 0.001 0.000 1.008 300 E CA 0.960 57.346 56.400 -0.024 0.000 0.852 300 E CB -0.080 29.607 29.700 -0.021 0.000 0.783 300 E HN 0.708 nan 8.360 nan 0.000 0.505 301 F N 0.241 120.109 119.950 -0.138 0.000 2.262 301 F HA -0.032 4.495 4.527 -0.001 0.000 0.292 301 F C 2.124 177.835 175.800 -0.148 0.000 1.081 301 F CA 1.063 58.995 58.000 -0.113 0.000 1.355 301 F CB -0.202 38.732 39.000 -0.110 0.000 1.069 301 F HN -0.163 nan 8.300 nan 0.000 0.506 302 T N 0.726 115.181 114.554 -0.166 0.000 2.746 302 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 302 T C 2.247 176.574 174.700 -0.623 0.000 1.039 302 T CA 2.300 64.097 62.100 -0.505 0.000 1.142 302 T CB -0.661 67.815 68.868 -0.653 0.000 0.866 302 T HN 0.358 nan 8.240 nan 0.000 0.444 303 K N 1.902 122.095 120.400 -0.345 0.000 2.113 303 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 303 K C 1.996 178.569 176.600 -0.044 0.000 1.047 303 K CA 1.750 58.002 56.287 -0.058 0.000 0.928 303 K CB -0.817 31.692 32.500 0.015 0.000 0.716 303 K HN 0.492 nan 8.250 nan 0.000 0.446 304 K N -0.250 120.052 120.400 -0.162 0.000 2.432 304 K HA 0.198 4.517 4.320 -0.001 0.000 0.196 304 K C 0.205 176.688 176.600 -0.195 0.000 1.038 304 K CA -0.169 56.023 56.287 -0.159 0.000 0.986 304 K CB -0.199 32.186 32.500 -0.191 0.000 0.782 304 K HN 0.312 nan 8.250 nan 0.000 0.485 305 L N 2.970 124.041 121.223 -0.255 0.000 2.462 305 L HA 0.099 4.438 4.340 -0.001 0.000 0.272 305 L C -2.180 174.683 176.870 -0.012 0.000 1.166 305 L CA -2.052 52.678 54.840 -0.184 0.000 0.880 305 L CB 0.024 41.968 42.059 -0.193 0.000 1.142 305 L HN -0.217 nan 8.230 nan 0.000 0.473 306 P HA -0.091 nan 4.420 nan 0.000 0.257 306 P C 0.801 178.130 177.300 0.049 0.000 1.162 306 P CA 1.052 64.163 63.100 0.018 0.000 0.762 306 P CB 0.412 32.118 31.700 0.010 0.000 0.753 307 G N 2.837 111.663 108.800 0.043 0.000 2.168 307 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.263 307 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.263 307 G C 0.716 175.633 174.900 0.030 0.000 0.977 307 G CA 0.259 45.374 45.100 0.025 0.000 0.659 307 G HN 0.514 nan 8.290 nan 0.000 0.533 308 F N 0.832 120.759 119.950 -0.039 0.000 2.146 308 F HA 0.045 4.572 4.527 -0.001 0.000 0.298 308 F C 2.553 178.328 175.800 -0.042 0.000 1.096 308 F CA 2.411 60.389 58.000 -0.037 0.000 1.275 308 F CB -0.077 38.900 39.000 -0.039 0.000 1.008 308 F HN 0.337 nan 8.300 nan 0.000 0.480 309 Q N -0.598 119.190 119.800 -0.019 0.000 2.541 309 Q HA -0.065 4.274 4.340 -0.001 0.000 0.215 309 Q C 1.571 177.470 176.000 -0.169 0.000 0.977 309 Q CA 1.181 56.931 55.803 -0.089 0.000 0.934 309 Q CB -0.412 28.352 28.738 0.043 0.000 0.988 309 Q HN 0.672 nan 8.270 nan 0.000 0.521 310 T N -0.735 113.711 114.554 -0.179 0.000 3.069 310 T HA 0.279 4.628 4.350 -0.001 0.000 0.252 310 T C 0.613 175.176 174.700 -0.229 0.000 1.053 310 T CA -0.062 61.941 62.100 -0.163 0.000 0.964 310 T CB 0.136 68.948 68.868 -0.094 0.000 1.005 310 T HN -0.023 nan 8.240 nan 0.000 0.532 311 L N 1.521 122.542 121.223 -0.336 0.000 2.439 311 L HA 0.350 4.689 4.340 -0.001 0.000 0.261 311 L C 0.316 176.952 176.870 -0.389 0.000 1.153 311 L CA -1.072 53.565 54.840 -0.339 0.000 0.808 311 L CB 0.828 42.631 42.059 -0.426 0.000 1.126 311 L HN 0.204 nan 8.230 nan 0.000 0.460 312 D N -0.179 120.060 120.400 -0.270 0.000 2.487 312 D HA -0.089 4.551 4.640 -0.001 0.000 0.243 312 D C 1.333 177.485 176.300 -0.247 0.000 1.154 312 D CA 0.249 54.108 54.000 -0.236 0.000 0.876 312 D CB 0.584 41.322 40.800 -0.104 0.000 1.161 312 D HN 0.380 nan 8.370 nan 0.000 0.478 313 H N 2.955 121.977 119.070 -0.079 0.000 2.426 313 H HA -0.172 4.383 4.556 -0.001 0.000 0.298 313 H C 1.971 177.277 175.328 -0.038 0.000 1.107 313 H CA 1.785 57.795 56.048 -0.064 0.000 1.298 313 H CB -0.313 29.426 29.762 -0.039 0.000 1.377 313 H HN 0.750 nan 8.280 nan 0.000 0.519 314 E N 1.708 121.952 120.200 0.073 0.000 2.106 314 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 314 E C 1.797 178.420 176.600 0.038 0.000 0.984 314 E CA 1.261 57.692 56.400 0.051 0.000 0.806 314 E CB -0.218 29.507 29.700 0.042 0.000 0.750 314 E HN 0.486 nan 8.360 nan 0.000 0.458 315 D N 0.155 120.558 120.400 0.005 0.000 2.183 315 D HA -0.103 4.536 4.640 -0.001 0.000 0.203 315 D C 2.133 178.448 176.300 0.024 0.000 0.969 315 D CA 1.046 55.053 54.000 0.012 0.000 0.842 315 D CB -0.222 40.562 40.800 -0.026 0.000 0.957 315 D HN 0.565 nan 8.370 nan 0.000 0.484 316 Q N -0.051 119.727 119.800 -0.037 0.000 2.135 316 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 316 Q C 1.985 178.106 176.000 0.201 0.000 0.981 316 Q CA 0.818 56.639 55.803 0.031 0.000 0.856 316 Q CB 0.043 28.729 28.738 -0.088 0.000 0.902 316 Q HN 0.250 nan 8.270 nan 0.000 0.425 317 I N 0.612 121.256 120.570 0.122 0.000 2.233 317 I HA -0.172 3.998 4.170 -0.001 0.000 0.243 317 I C 2.287 178.468 176.117 0.107 0.000 1.093 317 I CA 1.206 62.571 61.300 0.107 0.000 1.380 317 I CB -0.901 37.136 38.000 0.062 0.000 1.067 317 I HN 0.081 nan 8.210 nan 0.000 0.413 318 A N 0.270 123.151 122.820 0.102 0.000 1.917 318 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 318 A C 2.346 180.016 177.584 0.143 0.000 1.182 318 A CA 1.716 53.828 52.037 0.125 0.000 0.633 318 A CB -1.000 18.086 19.000 0.144 0.000 0.819 318 A HN 0.416 nan 8.150 nan 0.000 0.448 319 L N -0.947 120.371 121.223 0.157 0.000 2.027 319 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 319 L C 2.617 179.580 176.870 0.156 0.000 1.074 319 L CA 1.073 56.017 54.840 0.174 0.000 0.745 319 L CB -0.579 41.629 42.059 0.248 0.000 0.898 319 L HN 0.376 nan 8.230 nan 0.000 0.433 320 L N -0.267 121.051 121.223 0.159 0.000 2.017 320 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 320 L C 2.706 179.636 176.870 0.101 0.000 1.073 320 L CA 1.436 56.340 54.840 0.106 0.000 0.745 320 L CB -0.531 41.583 42.059 0.091 0.000 0.894 320 L HN 0.231 nan 8.230 nan 0.000 0.432 321 K N -0.107 120.358 120.400 0.109 0.000 2.148 321 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 321 K C 2.077 178.768 176.600 0.152 0.000 1.050 321 K CA 1.299 57.660 56.287 0.124 0.000 0.942 321 K CB -0.372 32.191 32.500 0.104 0.000 0.724 321 K HN 0.415 nan 8.250 nan 0.000 0.446 322 G N 1.247 110.130 108.800 0.140 0.000 2.408 322 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.215 322 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.215 322 G C 1.537 176.506 174.900 0.115 0.000 1.156 322 G CA 0.864 46.042 45.100 0.130 0.000 0.793 322 G HN 0.399 nan 8.290 nan 0.000 0.535 323 S N 0.206 115.976 115.700 0.117 0.000 2.535 323 S HA 0.506 4.975 4.470 -0.001 0.000 0.214 323 S C 2.383 177.060 174.600 0.128 0.000 0.980 323 S CA 0.966 59.233 58.200 0.111 0.000 0.907 323 S CB 0.319 63.584 63.200 0.107 0.000 0.790 323 S HN 0.477 nan 8.310 nan 0.000 0.510 324 A N 2.417 125.328 122.820 0.151 0.000 1.870 324 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 324 A C 2.324 180.046 177.584 0.230 0.000 1.224 324 A CA 2.375 54.530 52.037 0.197 0.000 0.650 324 A CB -1.495 17.671 19.000 0.277 0.000 0.836 324 A HN 0.462 nan 8.150 nan 0.000 0.454 325 V N -0.261 119.762 119.914 0.180 0.000 2.255 325 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 325 V C 2.486 178.695 176.094 0.191 0.000 1.051 325 V CA 2.541 64.874 62.300 0.055 0.000 1.018 325 V CB -0.949 30.779 31.823 -0.159 0.000 0.641 325 V HN 0.690 nan 8.190 nan 0.000 0.445 326 E N 0.128 120.422 120.200 0.155 0.000 2.058 326 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 326 E C 2.285 179.003 176.600 0.197 0.000 0.997 326 E CA 1.483 57.975 56.400 0.153 0.000 0.801 326 E CB -0.421 29.329 29.700 0.084 0.000 0.746 326 E HN 0.597 nan 8.360 nan 0.000 0.450 327 A N 0.661 123.585 122.820 0.173 0.000 1.978 327 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 327 A C 2.104 179.812 177.584 0.205 0.000 1.170 327 A CA 1.429 53.575 52.037 0.181 0.000 0.636 327 A CB -0.428 18.661 19.000 0.147 0.000 0.810 327 A HN 0.172 nan 8.150 nan 0.000 0.448 328 M N -2.418 117.293 119.600 0.185 0.000 2.200 328 M HA 0.009 4.488 4.480 -0.001 0.000 0.265 328 M C 1.856 178.150 176.300 -0.009 0.000 1.066 328 M CA 1.226 56.565 55.300 0.066 0.000 1.127 328 M CB -0.272 32.365 32.600 0.061 0.000 1.379 328 M HN 0.458 nan 8.290 nan 0.000 0.420 329 F N 0.443 120.418 119.950 0.042 0.000 2.234 329 F HA -0.134 4.392 4.527 -0.001 0.000 0.299 329 F C 2.060 178.005 175.800 0.242 0.000 1.087 329 F CA 1.116 59.165 58.000 0.083 0.000 1.340 329 F CB -0.147 38.747 39.000 -0.176 0.000 1.031 329 F HN 0.017 nan 8.300 nan 0.000 0.500 330 L N -0.682 120.768 121.223 0.377 0.000 2.056 330 L HA -0.212 4.128 4.340 -0.001 0.000 0.207 330 L C 2.612 179.625 176.870 0.239 0.000 1.078 330 L CA 1.054 56.110 54.840 0.361 0.000 0.749 330 L CB -0.397 41.843 42.059 0.302 0.000 0.901 330 L HN 0.013 nan 8.230 nan 0.000 0.433 331 R N 0.594 121.150 120.500 0.093 0.000 2.075 331 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 331 R C 2.525 178.687 176.300 -0.230 0.000 1.126 331 R CA 2.040 58.087 56.100 -0.089 0.000 0.963 331 R CB -0.703 29.449 30.300 -0.247 0.000 0.858 331 R HN 0.467 nan 8.270 nan 0.000 0.435 332 S N -0.099 115.460 115.700 -0.236 0.000 2.368 332 S HA -0.049 4.421 4.470 -0.001 0.000 0.224 332 S C 2.220 176.497 174.600 -0.538 0.000 1.029 332 S CA 0.890 58.812 58.200 -0.463 0.000 0.988 332 S CB -0.699 62.307 63.200 -0.323 0.000 0.838 332 S HN 0.388 nan 8.310 nan 0.000 0.462 333 A N 1.991 124.795 122.820 -0.026 0.000 1.917 333 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 333 A C 2.213 179.770 177.584 -0.046 0.000 1.182 333 A CA 1.849 53.972 52.037 0.143 0.000 0.633 333 A CB -0.962 18.335 19.000 0.496 0.000 0.819 333 A HN 0.701 nan 8.150 nan 0.000 0.448 334 E N -0.407 119.685 120.200 -0.181 0.000 2.110 334 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 334 E C 1.845 178.197 176.600 -0.413 0.000 0.988 334 E CA 1.111 57.187 56.400 -0.540 0.000 0.804 334 E CB -0.131 29.078 29.700 -0.817 0.000 0.745 334 E HN 0.559 nan 8.360 nan 0.000 0.458 335 I N 0.560 120.847 120.570 -0.472 0.000 2.179 335 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 335 I C 2.038 177.912 176.117 -0.405 0.000 1.088 335 I CA 1.315 62.309 61.300 -0.511 0.000 1.357 335 I CB -1.082 36.472 38.000 -0.742 0.000 1.051 335 I HN 0.162 nan 8.210 nan 0.000 0.409 336 F N 1.241 121.063 119.950 -0.213 0.000 2.234 336 F HA -0.050 4.476 4.527 -0.001 0.000 0.296 336 F C 2.339 178.090 175.800 -0.081 0.000 1.089 336 F CA 0.883 58.790 58.000 -0.154 0.000 1.343 336 F CB -1.372 37.480 39.000 -0.246 0.000 1.040 336 F HN 0.181 nan 8.300 nan 0.000 0.498 337 N N 0.166 118.926 118.700 0.099 0.000 2.109 337 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 337 N C 1.254 176.790 175.510 0.042 0.000 1.034 337 N CA 0.956 54.065 53.050 0.099 0.000 0.846 337 N CB -0.157 38.430 38.487 0.166 0.000 1.010 337 N HN 0.165 nan 8.380 nan 0.000 0.425 338 K N 0.688 121.061 120.400 -0.045 0.000 2.410 338 K HA 0.134 4.454 4.320 -0.001 0.000 0.200 338 K C -0.104 176.454 176.600 -0.070 0.000 1.023 338 K CA 0.018 56.272 56.287 -0.054 0.000 1.149 338 K CB 0.641 33.084 32.500 -0.096 0.000 0.859 338 K HN 0.135 nan 8.250 nan 0.000 0.514 339 K N 1.272 121.634 120.400 -0.064 0.000 3.311 339 K HA -0.192 4.127 4.320 -0.001 0.000 0.270 339 K C -0.121 176.412 176.600 -0.111 0.000 0.927 339 K CA 1.047 57.295 56.287 -0.065 0.000 0.706 339 K CB -2.862 29.625 32.500 -0.022 0.000 1.418 339 K HN 0.335 nan 8.250 nan 0.000 0.459 340 L N -0.387 120.738 121.223 -0.163 0.000 2.559 340 L HA 0.041 4.381 4.340 -0.001 0.000 0.274 340 L C -0.139 176.607 176.870 -0.207 0.000 1.205 340 L CA -1.243 53.491 54.840 -0.176 0.000 0.907 340 L CB 0.403 42.337 42.059 -0.209 0.000 1.153 340 L HN 0.316 nan 8.230 nan 0.000 0.490 341 P HA -0.220 nan 4.420 nan 0.000 0.216 341 P C 1.420 178.447 177.300 -0.455 0.000 1.153 341 P CA 1.913 64.858 63.100 -0.257 0.000 0.858 341 P CB 0.260 31.863 31.700 -0.161 0.000 0.789 342 S N -0.331 115.179 115.700 -0.317 0.000 2.500 342 S HA 0.003 4.472 4.470 -0.001 0.000 0.239 342 S C 2.136 176.558 174.600 -0.296 0.000 0.989 342 S CA 1.429 59.465 58.200 -0.273 0.000 0.951 342 S CB -1.274 61.843 63.200 -0.139 0.000 0.759 342 S HN 0.306 nan 8.310 nan 0.000 0.523 343 G N -0.624 107.969 108.800 -0.345 0.000 2.662 343 G HA2 0.286 4.245 3.960 -0.001 0.000 0.212 343 G HA3 0.286 4.245 3.960 -0.001 0.000 0.212 343 G C 0.346 175.193 174.900 -0.089 0.000 1.141 343 G CA 0.278 45.251 45.100 -0.212 0.000 0.797 343 G HN 0.669 nan 8.290 nan 0.000 0.531 344 H N -0.005 119.039 119.070 -0.043 0.000 2.677 344 H HA -0.176 4.379 4.556 -0.001 0.000 0.321 344 H C 1.837 177.196 175.328 0.052 0.000 1.171 344 H CA 0.480 56.535 56.048 0.012 0.000 1.139 344 H CB -1.888 27.892 29.762 0.029 0.000 1.515 344 H HN 0.275 nan 8.280 nan 0.000 0.423 345 S N 0.011 115.752 115.700 0.069 0.000 2.427 345 S HA -0.333 4.137 4.470 -0.001 0.000 0.261 345 S C 2.043 176.820 174.600 0.296 0.000 1.091 345 S CA 2.150 60.456 58.200 0.177 0.000 1.251 345 S CB -0.012 63.275 63.200 0.144 0.000 1.160 345 S HN 0.702 nan 8.310 nan 0.000 0.436 346 D N 0.781 121.294 120.400 0.189 0.000 2.149 346 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 346 D C 1.933 178.330 176.300 0.162 0.000 0.990 346 D CA 0.997 55.081 54.000 0.140 0.000 0.839 346 D CB -0.361 40.483 40.800 0.073 0.000 0.948 346 D HN 0.422 nan 8.370 nan 0.000 0.460 347 L N 0.045 121.394 121.223 0.212 0.000 2.240 347 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 347 L C 2.304 179.373 176.870 0.331 0.000 1.106 347 L CA 0.091 55.107 54.840 0.294 0.000 0.793 347 L CB -0.128 42.140 42.059 0.349 0.000 0.927 347 L HN 0.038 nan 8.230 nan 0.000 0.446 348 L N 0.372 121.774 121.223 0.299 0.000 2.072 348 L HA -0.172 4.167 4.340 -0.001 0.000 0.205 348 L C 2.439 179.541 176.870 0.386 0.000 1.079 348 L CA 1.721 56.738 54.840 0.295 0.000 0.752 348 L CB -0.384 41.816 42.059 0.236 0.000 0.906 348 L HN 0.228 nan 8.230 nan 0.000 0.436 349 E N -0.808 119.643 120.200 0.418 0.000 2.110 349 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 349 E C 1.916 178.626 176.600 0.184 0.000 0.988 349 E CA 1.189 57.752 56.400 0.272 0.000 0.804 349 E CB -0.017 29.697 29.700 0.023 0.000 0.745 349 E HN 0.483 nan 8.360 nan 0.000 0.458 350 E N 0.487 120.794 120.200 0.178 0.000 2.085 350 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 350 E C 2.178 178.930 176.600 0.252 0.000 0.994 350 E CA 1.059 57.559 56.400 0.166 0.000 0.801 350 E CB -0.138 29.653 29.700 0.150 0.000 0.743 350 E HN 0.347 nan 8.360 nan 0.000 0.453 351 R N 0.045 120.727 120.500 0.303 0.000 2.115 351 R HA 0.058 4.398 4.340 -0.001 0.000 0.226 351 R C 2.504 178.954 176.300 0.249 0.000 1.100 351 R CA 0.655 56.905 56.100 0.251 0.000 0.980 351 R CB -0.121 30.278 30.300 0.165 0.000 0.875 351 R HN 0.180 nan 8.270 nan 0.000 0.445 352 I N 0.345 121.092 120.570 0.295 0.000 2.406 352 I HA -0.172 3.997 4.170 -0.001 0.000 0.249 352 I C 1.983 178.310 176.117 0.351 0.000 1.122 352 I CA 1.020 62.533 61.300 0.356 0.000 1.431 352 I CB -0.096 38.186 38.000 0.469 0.000 1.087 352 I HN 0.077 nan 8.210 nan 0.000 0.424 353 R N 0.623 121.288 120.500 0.275 0.000 2.339 353 R HA -0.015 4.324 4.340 -0.001 0.000 0.199 353 R C 0.662 177.064 176.300 0.170 0.000 1.018 353 R CA 0.466 56.676 56.100 0.182 0.000 1.036 353 R CB -0.314 30.004 30.300 0.030 0.000 0.899 353 R HN 0.383 nan 8.270 nan 0.000 0.473 354 N N 0.065 118.890 118.700 0.209 0.000 2.651 354 N HA 0.008 4.747 4.740 -0.001 0.000 0.277 354 N C -0.546 175.109 175.510 0.242 0.000 1.787 354 N CA -0.074 53.094 53.050 0.196 0.000 0.818 354 N CB 0.725 39.313 38.487 0.168 0.000 1.316 354 N HN -0.011 nan 8.380 nan 0.000 0.503 355 S N -1.073 114.813 115.700 0.311 0.000 2.952 355 S HA 0.357 4.826 4.470 -0.001 0.000 0.251 355 S C 1.030 175.971 174.600 0.569 0.000 1.021 355 S CA 0.118 58.564 58.200 0.409 0.000 1.067 355 S CB 0.755 64.213 63.200 0.429 0.000 1.002 355 S HN 0.448 nan 8.310 nan 0.000 0.574 356 G N 1.514 110.556 108.800 0.403 0.000 2.131 356 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.223 356 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.223 356 G C -0.155 174.823 174.900 0.129 0.000 0.990 356 G CA -0.068 45.241 45.100 0.348 0.000 0.671 356 G HN 0.601 nan 8.290 nan 0.000 0.521 357 I N 1.596 122.258 120.570 0.152 0.000 2.353 357 I HA 0.445 4.614 4.170 -0.001 0.000 0.293 357 I C 1.100 177.248 176.117 0.053 0.000 0.992 357 I CA -0.538 60.768 61.300 0.009 0.000 1.268 357 I CB 1.718 39.806 38.000 0.145 0.000 1.387 357 I HN 0.196 nan 8.210 nan 0.000 0.478 358 S N 3.790 119.505 115.700 0.025 0.000 2.572 358 S HA 0.009 4.478 4.470 -0.001 0.000 0.279 358 S C 0.977 175.535 174.600 -0.070 0.000 1.341 358 S CA -0.427 57.747 58.200 -0.043 0.000 1.043 358 S CB 0.627 63.743 63.200 -0.139 0.000 0.887 358 S HN 0.584 nan 8.310 nan 0.000 0.516 359 D N 2.445 122.798 120.400 -0.078 0.000 2.265 359 D HA -0.129 4.511 4.640 -0.001 0.000 0.208 359 D C 1.591 177.799 176.300 -0.153 0.000 0.977 359 D CA 1.138 55.100 54.000 -0.062 0.000 0.871 359 D CB -0.166 40.601 40.800 -0.054 0.000 0.925 359 D HN 0.860 nan 8.370 nan 0.000 0.485 360 E N -0.833 119.156 120.200 -0.351 0.000 2.204 360 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 360 E C 1.141 177.348 176.600 -0.654 0.000 0.990 360 E CA 0.874 56.936 56.400 -0.564 0.000 0.821 360 E CB 0.111 29.306 29.700 -0.841 0.000 0.750 360 E HN 0.483 nan 8.360 nan 0.000 0.477 361 Y N -1.274 118.952 120.300 -0.122 0.000 2.558 361 Y HA 0.070 4.620 4.550 -0.001 0.000 0.273 361 Y C 2.119 178.069 175.900 0.084 0.000 1.100 361 Y CA -0.628 57.407 58.100 -0.108 0.000 1.276 361 Y CB 0.314 38.712 38.460 -0.104 0.000 1.196 361 Y HN 0.026 nan 8.280 nan 0.000 0.527 362 I N 0.438 121.151 120.570 0.238 0.000 2.226 362 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 362 I C 2.039 178.384 176.117 0.380 0.000 1.100 362 I CA 1.678 63.191 61.300 0.355 0.000 1.374 362 I CB -1.262 36.914 38.000 0.293 0.000 1.057 362 I HN 0.244 nan 8.210 nan 0.000 0.413 363 T N 1.787 116.468 114.554 0.211 0.000 2.622 363 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 363 T C -0.213 174.621 174.700 0.222 0.000 1.047 363 T CA 1.747 63.960 62.100 0.188 0.000 1.159 363 T CB -1.368 67.546 68.868 0.076 0.000 0.863 363 T HN 0.221 nan 8.240 nan 0.000 0.422 364 P HA -0.076 nan 4.420 nan 0.000 0.215 364 P C 1.787 179.325 177.300 0.397 0.000 1.157 364 P CA 1.043 64.282 63.100 0.233 0.000 0.868 364 P CB -0.181 31.602 31.700 0.137 0.000 0.788 365 M N -1.791 118.069 119.600 0.434 0.000 2.110 365 M HA -0.249 4.230 4.480 -0.001 0.000 0.257 365 M C 1.781 177.957 176.300 -0.208 0.000 1.071 365 M CA 2.212 57.621 55.300 0.182 0.000 1.096 365 M CB -0.606 32.091 32.600 0.162 0.000 1.300 365 M HN -0.166 nan 8.290 nan 0.000 0.411 366 F N -0.718 119.332 119.950 0.167 0.000 2.325 366 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 366 F C 2.905 178.810 175.800 0.175 0.000 1.090 366 F CA 1.395 59.520 58.000 0.209 0.000 1.392 366 F CB -0.609 38.490 39.000 0.164 0.000 1.053 366 F HN 0.293 nan 8.300 nan 0.000 0.521 367 S N 0.093 115.971 115.700 0.295 0.000 2.368 367 S HA -0.248 4.221 4.470 -0.001 0.000 0.224 367 S C 2.119 176.846 174.600 0.211 0.000 1.029 367 S CA 1.176 59.513 58.200 0.228 0.000 0.988 367 S CB -0.687 62.634 63.200 0.202 0.000 0.838 367 S HN 0.376 nan 8.310 nan 0.000 0.462 368 F N 1.496 121.489 119.950 0.072 0.000 2.095 368 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 368 F C 1.789 177.610 175.800 0.035 0.000 1.104 368 F CA 1.640 59.649 58.000 0.014 0.000 1.232 368 F CB -0.923 37.999 39.000 -0.131 0.000 0.987 368 F HN 0.250 nan 8.300 nan 0.000 0.475 369 Y N 1.153 121.415 120.300 -0.063 0.000 2.165 369 Y HA -0.166 4.383 4.550 -0.001 0.000 0.286 369 Y C 2.792 178.650 175.900 -0.070 0.000 1.155 369 Y CA 2.003 60.031 58.100 -0.120 0.000 1.164 369 Y CB -1.653 36.841 38.460 0.056 0.000 0.978 369 Y HN 0.168 nan 8.280 nan 0.000 0.513 370 K N 0.440 120.944 120.400 0.173 0.000 2.002 370 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 370 K C 2.305 178.934 176.600 0.049 0.000 1.048 370 K CA 1.970 58.330 56.287 0.121 0.000 0.930 370 K CB -1.535 31.043 32.500 0.130 0.000 0.714 370 K HN 0.526 nan 8.250 nan 0.000 0.438 371 S N 0.399 116.106 115.700 0.011 0.000 2.402 371 S HA -0.047 4.422 4.470 -0.001 0.000 0.229 371 S C 2.111 176.674 174.600 -0.061 0.000 1.021 371 S CA 1.129 59.323 58.200 -0.009 0.000 0.974 371 S CB -0.400 62.808 63.200 0.013 0.000 0.800 371 S HN 0.510 nan 8.310 nan 0.000 0.484 372 I N 2.111 122.574 120.570 -0.178 0.000 2.546 372 I HA 0.050 4.219 4.170 -0.001 0.000 0.255 372 I C 2.223 178.314 176.117 -0.043 0.000 1.163 372 I CA 0.993 62.179 61.300 -0.190 0.000 1.457 372 I CB -0.552 37.186 38.000 -0.436 0.000 1.092 372 I HN 0.391 nan 8.210 nan 0.000 0.434 373 G N 0.111 108.921 108.800 0.017 0.000 2.421 373 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 373 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 373 G C 1.376 176.317 174.900 0.068 0.000 1.143 373 G CA 0.401 45.553 45.100 0.086 0.000 0.784 373 G HN 0.487 nan 8.290 nan 0.000 0.541 374 E N -0.011 120.216 120.200 0.046 0.000 2.409 374 E HA 0.049 4.398 4.350 -0.001 0.000 0.198 374 E C 2.018 178.652 176.600 0.056 0.000 1.024 374 E CA 0.006 56.435 56.400 0.048 0.000 0.861 374 E CB -0.071 29.653 29.700 0.040 0.000 0.788 374 E HN 0.399 nan 8.360 nan 0.000 0.521 375 L N 0.322 121.577 121.223 0.053 0.000 2.554 375 L HA 0.002 4.342 4.340 -0.001 0.000 0.226 375 L C 1.219 178.160 176.870 0.119 0.000 1.137 375 L CA 0.344 55.242 54.840 0.096 0.000 0.863 375 L CB -0.530 41.550 42.059 0.035 0.000 0.985 375 L HN 0.081 nan 8.230 nan 0.000 0.451 376 K N 0.676 121.127 120.400 0.084 0.000 3.490 376 K HA -0.244 4.075 4.320 -0.001 0.000 0.273 376 K C 0.167 176.818 176.600 0.086 0.000 0.916 376 K CA 1.418 57.755 56.287 0.084 0.000 0.718 376 K CB -2.779 29.754 32.500 0.056 0.000 1.477 376 K HN 0.395 nan 8.250 nan 0.000 0.452 377 M N 1.000 120.644 119.600 0.073 0.000 2.198 377 M HA 0.290 4.769 4.480 -0.001 0.000 0.315 377 M C 1.449 177.821 176.300 0.121 0.000 1.134 377 M CA 0.444 55.749 55.300 0.008 0.000 1.171 377 M CB 1.170 33.554 32.600 -0.361 0.000 1.413 377 M HN 0.716 nan 8.290 nan 0.000 0.467 378 T N -2.418 112.182 114.554 0.077 0.000 2.936 378 T HA 0.186 4.535 4.350 -0.001 0.000 0.282 378 T C 0.578 175.400 174.700 0.205 0.000 1.003 378 T CA -0.871 61.295 62.100 0.110 0.000 1.005 378 T CB 1.503 70.374 68.868 0.004 0.000 1.097 378 T HN 0.751 nan 8.240 nan 0.000 0.532 379 Q N -0.158 119.732 119.800 0.150 0.000 2.226 379 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 379 Q C 1.842 177.836 176.000 -0.010 0.000 0.975 379 Q CA 1.577 57.455 55.803 0.126 0.000 0.866 379 Q CB -0.061 28.721 28.738 0.072 0.000 0.915 379 Q HN 0.826 nan 8.270 nan 0.000 0.440 380 E N 0.078 120.263 120.200 -0.026 0.000 2.107 380 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 380 E C 1.796 178.350 176.600 -0.077 0.000 0.982 380 E CA 1.001 57.358 56.400 -0.071 0.000 0.809 380 E CB 0.070 29.739 29.700 -0.051 0.000 0.756 380 E HN 0.441 nan 8.360 nan 0.000 0.459 381 E N 0.176 120.346 120.200 -0.050 0.000 2.072 381 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 381 E C 1.800 178.320 176.600 -0.133 0.000 0.985 381 E CA 0.880 57.232 56.400 -0.080 0.000 0.801 381 E CB -0.133 29.509 29.700 -0.097 0.000 0.750 381 E HN 0.309 nan 8.360 nan 0.000 0.452 382 Y N 0.842 121.077 120.300 -0.108 0.000 2.128 382 Y HA -0.260 4.289 4.550 -0.001 0.000 0.284 382 Y C 2.480 178.203 175.900 -0.295 0.000 1.154 382 Y CA 1.237 59.264 58.100 -0.122 0.000 1.149 382 Y CB -0.267 38.151 38.460 -0.070 0.000 0.976 382 Y HN 0.069 nan 8.280 nan 0.000 0.505 383 A N -0.144 122.378 122.820 -0.497 0.000 1.898 383 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 383 A C 2.184 179.660 177.584 -0.178 0.000 1.181 383 A CA 1.471 53.003 52.037 -0.841 0.000 0.620 383 A CB -1.041 17.325 19.000 -1.057 0.000 0.819 383 A HN 0.470 nan 8.150 nan 0.000 0.442 384 L N -0.641 120.526 121.223 -0.095 0.000 2.141 384 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 384 L C 2.525 179.424 176.870 0.050 0.000 1.094 384 L CA 0.473 55.322 54.840 0.015 0.000 0.763 384 L CB -0.406 41.663 42.059 0.017 0.000 0.908 384 L HN 0.336 nan 8.230 nan 0.000 0.437 385 L N -0.232 121.002 121.223 0.019 0.000 2.027 385 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 385 L C 2.508 179.433 176.870 0.091 0.000 1.074 385 L CA 2.042 56.908 54.840 0.043 0.000 0.745 385 L CB -1.063 40.996 42.059 -0.000 0.000 0.898 385 L HN 0.281 nan 8.230 nan 0.000 0.433 386 T N 0.180 114.799 114.554 0.109 0.000 2.746 386 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 386 T C 1.894 176.718 174.700 0.207 0.000 1.039 386 T CA 1.282 63.475 62.100 0.155 0.000 1.142 386 T CB -0.227 68.731 68.868 0.150 0.000 0.866 386 T HN 0.458 nan 8.240 nan 0.000 0.444 387 A N 0.941 123.917 122.820 0.260 0.000 1.972 387 A HA 0.025 4.344 4.320 -0.001 0.000 0.219 387 A C 2.236 179.917 177.584 0.162 0.000 1.169 387 A CA 1.032 53.232 52.037 0.273 0.000 0.635 387 A CB -0.710 18.435 19.000 0.242 0.000 0.810 387 A HN 0.547 nan 8.150 nan 0.000 0.446 388 I N -0.790 119.859 120.570 0.131 0.000 2.353 388 I HA -0.151 4.018 4.170 -0.001 0.000 0.248 388 I C 2.216 178.392 176.117 0.098 0.000 1.119 388 I CA 0.700 62.063 61.300 0.105 0.000 1.417 388 I CB -0.182 37.875 38.000 0.094 0.000 1.078 388 I HN 0.133 nan 8.210 nan 0.000 0.421 389 V N 1.173 121.151 119.914 0.106 0.000 2.358 389 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 389 V C 2.306 178.463 176.094 0.105 0.000 1.047 389 V CA 1.736 64.095 62.300 0.097 0.000 1.035 389 V CB -0.294 31.593 31.823 0.105 0.000 0.658 389 V HN 0.304 nan 8.190 nan 0.000 0.452 390 I N -0.292 120.352 120.570 0.123 0.000 2.226 390 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 390 I C 1.286 177.478 176.117 0.124 0.000 1.100 390 I CA 1.455 62.825 61.300 0.116 0.000 1.374 390 I CB -0.127 37.942 38.000 0.115 0.000 1.057 390 I HN 0.197 nan 8.210 nan 0.000 0.413 391 L N 1.113 122.410 121.223 0.125 0.000 2.934 391 L HA 0.155 4.494 4.340 -0.001 0.000 0.233 391 L C 0.071 177.002 176.870 0.102 0.000 1.358 391 L CA -0.158 54.761 54.840 0.132 0.000 1.233 391 L CB -0.560 41.574 42.059 0.127 0.000 1.594 391 L HN 0.029 nan 8.230 nan 0.000 0.439 392 S N 2.019 117.776 115.700 0.095 0.000 2.404 392 S HA 0.207 4.677 4.470 -0.001 0.000 0.309 392 S C -1.175 173.464 174.600 0.065 0.000 1.076 392 S CA -0.981 57.262 58.200 0.071 0.000 1.095 392 S CB 1.082 64.320 63.200 0.062 0.000 0.972 392 S HN 0.250 nan 8.310 nan 0.000 0.484 393 P HA -0.142 nan 4.420 nan 0.000 0.226 393 P C 0.650 177.969 177.300 0.032 0.000 1.146 393 P CA 0.801 63.927 63.100 0.042 0.000 0.773 393 P CB 0.310 32.030 31.700 0.033 0.000 0.772 394 D N 0.057 120.474 120.400 0.029 0.000 2.117 394 D HA -0.055 4.584 4.640 -0.001 0.000 0.198 394 D C 0.677 176.987 176.300 0.017 0.000 0.982 394 D CA 0.660 54.669 54.000 0.015 0.000 0.828 394 D CB -0.205 40.601 40.800 0.010 0.000 0.967 394 D HN 0.069 nan 8.370 nan 0.000 0.464 395 R N 1.649 122.173 120.500 0.039 0.000 2.505 395 R HA -0.092 4.248 4.340 -0.001 0.000 0.274 395 R C 0.628 176.954 176.300 0.044 0.000 0.955 395 R CA 0.346 56.479 56.100 0.056 0.000 1.109 395 R CB -0.019 30.336 30.300 0.092 0.000 0.890 395 R HN 0.203 nan 8.270 nan 0.000 0.415 396 Q N 1.850 121.664 119.800 0.024 0.000 2.432 396 Q HA -0.114 4.226 4.340 -0.001 0.000 0.264 396 Q C -0.346 175.680 176.000 0.043 0.000 1.035 396 Q CA 0.186 55.934 55.803 -0.091 0.000 0.908 396 Q CB 0.271 28.877 28.738 -0.221 0.000 1.280 396 Q HN 0.639 nan 8.270 nan 0.000 0.455 397 Y N -0.882 119.435 120.300 0.027 0.000 4.907 397 Y HA -0.255 4.295 4.550 -0.001 0.000 0.246 397 Y C -0.110 175.806 175.900 0.025 0.000 0.968 397 Y CA 0.136 58.253 58.100 0.027 0.000 1.961 397 Y CB -1.530 36.950 38.460 0.034 0.000 1.487 397 Y HN 0.446 nan 8.280 nan 0.000 0.575 398 I N 1.026 121.668 120.570 0.121 0.000 2.529 398 I HA 0.135 4.304 4.170 -0.001 0.000 0.284 398 I C 1.396 177.548 176.117 0.058 0.000 1.082 398 I CA 0.971 62.322 61.300 0.084 0.000 1.406 398 I CB 1.120 39.155 38.000 0.058 0.000 1.405 398 I HN 0.289 nan 8.210 nan 0.000 0.548 399 K N 3.883 124.311 120.400 0.047 0.000 2.323 399 K HA 0.009 4.328 4.320 -0.001 0.000 0.197 399 K C 0.576 177.184 176.600 0.014 0.000 1.043 399 K CA 0.752 57.058 56.287 0.031 0.000 0.997 399 K CB 0.065 32.583 32.500 0.029 0.000 0.807 399 K HN 0.650 nan 8.250 nan 0.000 0.497 400 D N -0.150 120.254 120.400 0.007 0.000 2.656 400 D HA 0.196 4.835 4.640 -0.001 0.000 0.303 400 D C 0.155 176.456 176.300 0.003 0.000 1.199 400 D CA -0.470 53.529 54.000 -0.001 0.000 0.797 400 D CB 0.055 40.846 40.800 -0.015 0.000 1.170 400 D HN 0.245 nan 8.370 nan 0.000 0.509 401 R N 0.228 120.734 120.500 0.009 0.000 2.397 401 R HA -0.060 4.279 4.340 -0.001 0.000 0.213 401 R C 1.495 177.802 176.300 0.011 0.000 1.102 401 R CA 1.259 57.367 56.100 0.013 0.000 1.040 401 R CB 0.055 30.361 30.300 0.011 0.000 0.844 401 R HN 0.435 nan 8.270 nan 0.000 0.478 402 E N 0.247 120.450 120.200 0.006 0.000 2.413 402 E HA 0.209 4.558 4.350 -0.001 0.000 0.203 402 E C 1.684 178.286 176.600 0.005 0.000 0.957 402 E CA 0.498 56.902 56.400 0.006 0.000 0.950 402 E CB 0.148 29.850 29.700 0.003 0.000 0.957 402 E HN 0.376 nan 8.360 nan 0.000 0.497 403 A N 0.371 123.189 122.820 -0.002 0.000 2.119 403 A HA 0.250 4.569 4.320 -0.001 0.000 0.216 403 A C 2.440 180.024 177.584 0.000 0.000 1.152 403 A CA 1.381 53.412 52.037 -0.010 0.000 0.708 403 A CB -0.087 18.896 19.000 -0.029 0.000 0.805 403 A HN 0.357 nan 8.150 nan 0.000 0.460 404 V N -0.230 119.692 119.914 0.013 0.000 2.379 404 V HA -0.053 4.066 4.120 -0.001 0.000 0.243 404 V C 3.007 179.126 176.094 0.042 0.000 1.035 404 V CA 2.031 64.353 62.300 0.035 0.000 1.035 404 V CB -1.179 30.672 31.823 0.047 0.000 0.673 404 V HN 0.687 nan 8.190 nan 0.000 0.457 405 E N 1.057 121.277 120.200 0.033 0.000 2.097 405 E HA -0.358 3.992 4.350 -0.001 0.000 0.196 405 E C 2.297 178.917 176.600 0.034 0.000 1.000 405 E CA 2.681 59.102 56.400 0.034 0.000 0.804 405 E CB -1.032 28.683 29.700 0.026 0.000 0.740 405 E HN 0.709 nan 8.360 nan 0.000 0.454 406 K N 0.216 120.632 120.400 0.025 0.000 2.147 406 K HA 0.183 4.502 4.320 -0.001 0.000 0.205 406 K C 2.323 178.940 176.600 0.028 0.000 1.049 406 K CA 1.419 57.719 56.287 0.022 0.000 0.936 406 K CB -0.654 31.853 32.500 0.012 0.000 0.722 406 K HN 0.473 nan 8.250 nan 0.000 0.446 407 L N -0.213 121.031 121.223 0.035 0.000 2.270 407 L HA -0.024 4.316 4.340 -0.001 0.000 0.210 407 L C 3.012 179.916 176.870 0.056 0.000 1.104 407 L CA 0.978 55.846 54.840 0.046 0.000 0.804 407 L CB 0.101 42.196 42.059 0.060 0.000 0.937 407 L HN 0.548 nan 8.230 nan 0.000 0.450 408 Q N 0.409 120.244 119.800 0.059 0.000 2.123 408 Q HA -0.186 4.154 4.340 -0.001 0.000 0.196 408 Q C 2.334 178.372 176.000 0.064 0.000 0.958 408 Q CA 1.609 57.452 55.803 0.067 0.000 0.841 408 Q CB 0.089 28.869 28.738 0.068 0.000 0.915 408 Q HN 0.486 nan 8.270 nan 0.000 0.455 409 E N 1.188 121.421 120.200 0.055 0.000 2.113 409 E HA -0.243 4.106 4.350 -0.001 0.000 0.210 409 E C -0.315 176.314 176.600 0.049 0.000 1.040 409 E CA 1.956 58.388 56.400 0.053 0.000 0.847 409 E CB -2.338 27.386 29.700 0.040 0.000 0.755 409 E HN 0.517 nan 8.360 nan 0.000 0.459 410 P HA -0.112 nan 4.420 nan 0.000 0.216 410 P C 1.571 178.892 177.300 0.036 0.000 1.150 410 P CA 1.242 64.361 63.100 0.031 0.000 0.843 410 P CB -0.117 31.599 31.700 0.028 0.000 0.787 411 L N -1.807 119.446 121.223 0.050 0.000 2.072 411 L HA -0.127 4.213 4.340 -0.001 0.000 0.205 411 L C 2.443 179.358 176.870 0.074 0.000 1.079 411 L CA 1.189 56.065 54.840 0.060 0.000 0.752 411 L CB -0.943 41.160 42.059 0.073 0.000 0.906 411 L HN -0.037 nan 8.230 nan 0.000 0.436 412 L N -0.384 120.899 121.223 0.101 0.000 2.083 412 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 412 L C 2.234 179.137 176.870 0.055 0.000 1.083 412 L CA 1.031 55.974 54.840 0.171 0.000 0.752 412 L CB -0.593 41.597 42.059 0.219 0.000 0.899 412 L HN 0.271 nan 8.230 nan 0.000 0.433 413 D N -0.244 120.165 120.400 0.015 0.000 2.104 413 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 413 D C 2.276 178.523 176.300 -0.088 0.000 0.994 413 D CA 1.216 55.185 54.000 -0.051 0.000 0.830 413 D CB -0.269 40.521 40.800 -0.017 0.000 0.959 413 D HN 0.088 nan 8.370 nan 0.000 0.452 414 V N 0.819 120.712 119.914 -0.035 0.000 2.626 414 V HA -0.164 3.956 4.120 -0.001 0.000 0.252 414 V C 2.305 178.374 176.094 -0.041 0.000 1.067 414 V CA 0.852 63.137 62.300 -0.025 0.000 1.081 414 V CB -0.350 31.480 31.823 0.011 0.000 0.686 414 V HN 0.126 nan 8.190 nan 0.000 0.468 415 L N 0.101 121.297 121.223 -0.045 0.000 2.044 415 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 415 L C 2.494 179.225 176.870 -0.232 0.000 1.075 415 L CA 2.156 56.978 54.840 -0.029 0.000 0.747 415 L CB -0.750 41.383 42.059 0.124 0.000 0.903 415 L HN 0.370 nan 8.230 nan 0.000 0.435 416 Q N -0.160 119.247 119.800 -0.655 0.000 2.030 416 Q HA -0.282 4.058 4.340 -0.001 0.000 0.204 416 Q C 2.301 178.040 176.000 -0.435 0.000 0.986 416 Q CA 3.042 58.163 55.803 -1.136 0.000 0.843 416 Q CB -0.187 27.782 28.738 -1.281 0.000 0.904 416 Q HN 0.511 nan 8.270 nan 0.000 0.420 417 K N 0.910 121.152 120.400 -0.263 0.000 1.987 417 K HA -0.175 4.145 4.320 -0.001 0.000 0.216 417 K C 1.932 178.495 176.600 -0.062 0.000 1.051 417 K CA 1.854 58.062 56.287 -0.132 0.000 0.942 417 K CB -1.651 30.799 32.500 -0.083 0.000 0.722 417 K HN 0.414 nan 8.250 nan 0.000 0.444 418 L N 0.343 121.569 121.223 0.005 0.000 2.270 418 L HA -0.254 4.086 4.340 -0.001 0.000 0.217 418 L C 2.727 179.722 176.870 0.208 0.000 1.107 418 L CA 1.159 56.095 54.840 0.160 0.000 0.772 418 L CB -0.547 41.590 42.059 0.130 0.000 0.902 418 L HN 0.588 nan 8.230 nan 0.000 0.439 419 C N -0.476 118.873 119.300 0.081 0.000 2.544 419 C HA -0.057 4.403 4.460 -0.001 0.000 0.280 419 C C 3.212 178.243 174.990 0.067 0.000 1.295 419 C CA 1.039 60.139 59.018 0.137 0.000 1.702 419 C CB -0.728 27.113 27.740 0.168 0.000 2.090 419 C HN 0.553 nan 8.230 nan 0.000 0.493 420 K N 0.531 120.926 120.400 -0.009 0.000 2.280 420 K HA 0.085 4.404 4.320 -0.001 0.000 0.202 420 K C 1.687 178.241 176.600 -0.076 0.000 1.047 420 K CA 1.744 58.012 56.287 -0.032 0.000 0.942 420 K CB -1.408 31.059 32.500 -0.055 0.000 0.739 420 K HN 0.607 nan 8.250 nan 0.000 0.457 421 I N 0.820 121.311 120.570 -0.133 0.000 2.206 421 I HA -0.030 4.139 4.170 -0.001 0.000 0.239 421 I C 2.342 178.208 176.117 -0.419 0.000 1.078 421 I CA 1.986 63.080 61.300 -0.343 0.000 1.367 421 I CB -1.091 36.567 38.000 -0.570 0.000 1.078 421 I HN 0.731 nan 8.210 nan 0.000 0.413 422 H N -0.373 118.683 119.070 -0.023 0.000 2.586 422 H HA 0.405 4.960 4.556 -0.001 0.000 0.273 422 H C 0.402 175.697 175.328 -0.054 0.000 0.997 422 H CA 0.152 56.182 56.048 -0.031 0.000 1.177 422 H CB 0.331 30.078 29.762 -0.025 0.000 1.471 422 H HN 0.595 nan 8.280 nan 0.000 0.538 423 Q N 0.305 120.123 119.800 0.029 0.000 2.333 423 Q HA 0.177 4.516 4.340 -0.001 0.000 0.365 423 Q C -2.083 173.909 176.000 -0.014 0.000 0.882 423 Q CA -1.140 54.644 55.803 -0.033 0.000 1.124 423 Q CB 1.531 30.198 28.738 -0.117 0.000 1.345 423 Q HN 0.387 nan 8.270 nan 0.000 0.409 424 P HA -0.113 nan 4.420 nan 0.000 0.221 424 P C 0.888 178.186 177.300 -0.003 0.000 1.150 424 P CA 0.912 64.004 63.100 -0.013 0.000 0.800 424 P CB 0.463 32.147 31.700 -0.026 0.000 0.787 425 E N -0.112 120.083 120.200 -0.008 0.000 2.095 425 E HA -0.213 4.136 4.350 -0.001 0.000 0.212 425 E C 1.015 177.620 176.600 0.009 0.000 1.044 425 E CA 1.127 57.525 56.400 -0.003 0.000 0.857 425 E CB -0.447 29.246 29.700 -0.011 0.000 0.764 425 E HN 0.265 nan 8.360 nan 0.000 0.462 426 N N -0.402 118.308 118.700 0.016 0.000 2.461 426 N HA 0.080 4.820 4.740 -0.001 0.000 0.284 426 N C -2.488 173.063 175.510 0.068 0.000 1.049 426 N CA -1.733 51.341 53.050 0.040 0.000 0.889 426 N CB 1.705 40.221 38.487 0.050 0.000 1.365 426 N HN -0.191 nan 8.380 nan 0.000 0.499 427 P HA 0.057 nan 4.420 nan 0.000 0.256 427 P C 0.067 177.434 177.300 0.112 0.000 1.335 427 P CA 0.451 63.600 63.100 0.081 0.000 0.808 427 P CB 0.464 32.197 31.700 0.055 0.000 1.305 428 Q N -1.635 118.237 119.800 0.119 0.000 2.247 428 Q HA 0.023 4.363 4.340 -0.001 0.000 0.211 428 Q C 1.477 177.563 176.000 0.143 0.000 0.861 428 Q CA 0.087 55.956 55.803 0.111 0.000 0.949 428 Q CB -0.358 28.424 28.738 0.074 0.000 1.115 428 Q HN 0.446 nan 8.270 nan 0.000 0.507 429 H N 0.069 119.190 119.070 0.085 0.000 2.357 429 H HA -0.100 4.455 4.556 -0.001 0.000 0.301 429 H C 1.511 176.925 175.328 0.143 0.000 1.082 429 H CA 1.397 57.499 56.048 0.089 0.000 1.342 429 H CB -0.033 29.779 29.762 0.083 0.000 1.389 429 H HN 0.147 nan 8.280 nan 0.000 0.511 430 F N 1.001 120.960 119.950 0.015 0.000 2.095 430 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 430 F C 2.473 178.229 175.800 -0.074 0.000 1.104 430 F CA 1.493 59.467 58.000 -0.044 0.000 1.232 430 F CB -1.158 37.849 39.000 0.011 0.000 0.987 430 F HN 0.259 nan 8.300 nan 0.000 0.475 431 A N -0.579 122.196 122.820 -0.075 0.000 1.908 431 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 431 A C 2.479 179.956 177.584 -0.178 0.000 1.181 431 A CA 1.896 53.825 52.037 -0.180 0.000 0.627 431 A CB -1.659 17.308 19.000 -0.056 0.000 0.818 431 A HN 0.550 nan 8.150 nan 0.000 0.445 432 C N -0.747 118.473 119.300 -0.133 0.000 2.413 432 C HA -0.088 4.372 4.460 -0.001 0.000 0.276 432 C C 2.656 177.541 174.990 -0.175 0.000 1.236 432 C CA 1.039 59.979 59.018 -0.130 0.000 1.735 432 C CB -1.552 26.123 27.740 -0.109 0.000 2.031 432 C HN 0.636 nan 8.230 nan 0.000 0.474 433 L N 0.404 121.470 121.223 -0.261 0.000 1.990 433 L HA -0.214 4.125 4.340 -0.001 0.000 0.213 433 L C 2.539 179.303 176.870 -0.177 0.000 1.072 433 L CA 1.620 56.326 54.840 -0.223 0.000 0.755 433 L CB -0.786 41.141 42.059 -0.219 0.000 0.889 433 L HN 0.413 nan 8.230 nan 0.000 0.432 434 L N -0.530 120.532 121.223 -0.269 0.000 2.191 434 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 434 L C 2.661 179.444 176.870 -0.146 0.000 1.103 434 L CA 1.101 55.791 54.840 -0.251 0.000 0.769 434 L CB -1.203 40.607 42.059 -0.415 0.000 0.908 434 L HN 0.346 nan 8.230 nan 0.000 0.438 435 G N -0.078 108.646 108.800 -0.126 0.000 2.421 435 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 435 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 435 G C 1.673 176.562 174.900 -0.019 0.000 1.171 435 G CA 0.207 45.266 45.100 -0.068 0.000 0.775 435 G HN 0.154 nan 8.290 nan 0.000 0.543 436 R N 0.354 120.857 120.500 0.004 0.000 2.127 436 R HA 0.035 4.375 4.340 -0.001 0.000 0.238 436 R C 2.614 178.976 176.300 0.104 0.000 1.134 436 R CA 0.468 56.632 56.100 0.106 0.000 0.975 436 R CB -1.128 29.244 30.300 0.120 0.000 0.865 436 R HN 0.429 nan 8.270 nan 0.000 0.447 437 L N 0.050 121.291 121.223 0.030 0.000 2.043 437 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 437 L C 2.227 179.094 176.870 -0.005 0.000 1.075 437 L CA 1.835 56.684 54.840 0.015 0.000 0.752 437 L CB -0.887 41.161 42.059 -0.018 0.000 0.891 437 L HN 0.196 nan 8.230 nan 0.000 0.432 438 T N -1.090 113.453 114.554 -0.018 0.000 2.708 438 T HA -0.243 4.106 4.350 -0.001 0.000 0.266 438 T C 1.813 176.485 174.700 -0.047 0.000 1.037 438 T CA 1.522 63.599 62.100 -0.039 0.000 1.146 438 T CB -0.134 68.709 68.868 -0.042 0.000 0.865 438 T HN 0.375 nan 8.240 nan 0.000 0.435 439 E N 0.427 120.629 120.200 0.003 0.000 2.153 439 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 439 E C 2.208 178.771 176.600 -0.061 0.000 0.988 439 E CA 0.631 57.038 56.400 0.011 0.000 0.811 439 E CB -0.168 29.648 29.700 0.193 0.000 0.746 439 E HN 0.416 nan 8.360 nan 0.000 0.466 440 L N 0.597 121.768 121.223 -0.086 0.000 2.012 440 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 440 L C 2.715 179.508 176.870 -0.128 0.000 1.073 440 L CA 1.221 55.923 54.840 -0.231 0.000 0.748 440 L CB -0.314 41.676 42.059 -0.115 0.000 0.891 440 L HN 0.166 nan 8.230 nan 0.000 0.431 441 R N -0.920 119.515 120.500 -0.108 0.000 2.133 441 R HA -0.197 4.142 4.340 -0.001 0.000 0.247 441 R C 2.042 178.222 176.300 -0.200 0.000 1.151 441 R CA 1.896 57.927 56.100 -0.114 0.000 0.971 441 R CB -1.180 29.064 30.300 -0.093 0.000 0.866 441 R HN 0.382 nan 8.270 nan 0.000 0.447 442 T N 0.967 115.332 114.554 -0.316 0.000 2.778 442 T HA -0.134 4.215 4.350 -0.001 0.000 0.269 442 T C 1.264 175.458 174.700 -0.843 0.000 1.050 442 T CA 1.321 63.072 62.100 -0.583 0.000 1.137 442 T CB -0.233 68.200 68.868 -0.726 0.000 0.860 442 T HN 0.174 nan 8.240 nan 0.000 0.468 443 F N 1.527 121.133 119.950 -0.573 0.000 2.748 443 F HA 0.131 4.658 4.527 -0.001 0.000 0.299 443 F C 2.209 177.867 175.800 -0.236 0.000 1.154 443 F CA -0.027 57.669 58.000 -0.508 0.000 1.446 443 F CB -0.472 37.941 39.000 -0.978 0.000 1.112 443 F HN 0.129 nan 8.300 nan 0.000 0.584 444 N N -0.150 118.499 118.700 -0.085 0.000 2.084 444 N HA -0.231 4.509 4.740 -0.001 0.000 0.190 444 N C 1.849 177.350 175.510 -0.014 0.000 1.030 444 N CA 1.576 54.612 53.050 -0.022 0.000 0.849 444 N CB -0.626 37.847 38.487 -0.023 0.000 1.012 444 N HN 0.365 nan 8.380 nan 0.000 0.423 445 H N 0.705 119.681 119.070 -0.157 0.000 2.293 445 H HA -0.037 4.518 4.556 -0.001 0.000 0.300 445 H C 1.888 177.177 175.328 -0.065 0.000 1.082 445 H CA 2.030 58.010 56.048 -0.113 0.000 1.308 445 H CB -0.451 29.222 29.762 -0.149 0.000 1.375 445 H HN 0.406 nan 8.280 nan 0.000 0.495 446 H N -1.496 117.450 119.070 -0.206 0.000 2.357 446 H HA -0.206 4.349 4.556 -0.001 0.000 0.296 446 H C 2.219 177.194 175.328 -0.588 0.000 1.108 446 H CA 1.024 56.806 56.048 -0.443 0.000 1.273 446 H CB -0.112 29.524 29.762 -0.209 0.000 1.367 446 H HN 0.512 nan 8.280 nan 0.000 0.498 447 H N 0.611 119.553 119.070 -0.213 0.000 2.423 447 H HA -0.018 4.537 4.556 -0.001 0.000 0.297 447 H C 2.209 177.340 175.328 -0.328 0.000 1.075 447 H CA 0.992 56.886 56.048 -0.257 0.000 1.342 447 H CB 0.143 29.787 29.762 -0.198 0.000 1.395 447 H HN 0.424 nan 8.280 nan 0.000 0.530 448 A N 0.947 123.618 122.820 -0.249 0.000 1.969 448 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 448 A C 2.277 179.690 177.584 -0.285 0.000 1.169 448 A CA 1.184 53.086 52.037 -0.225 0.000 0.635 448 A CB -0.075 18.831 19.000 -0.157 0.000 0.810 448 A HN 0.371 nan 8.150 nan 0.000 0.445 449 E N -0.420 119.530 120.200 -0.417 0.000 2.112 449 E HA -0.069 4.281 4.350 -0.001 0.000 0.190 449 E C 1.998 178.364 176.600 -0.390 0.000 0.979 449 E CA 0.937 57.125 56.400 -0.353 0.000 0.814 449 E CB -0.386 29.105 29.700 -0.350 0.000 0.762 449 E HN 0.709 nan 8.360 nan 0.000 0.460 450 M N 0.381 119.599 119.600 -0.638 0.000 2.159 450 M HA -0.110 4.369 4.480 -0.001 0.000 0.263 450 M C 2.305 178.320 176.300 -0.474 0.000 1.063 450 M CA 1.170 56.021 55.300 -0.749 0.000 1.110 450 M CB -0.203 31.842 32.600 -0.925 0.000 1.374 450 M HN 0.040 nan 8.290 nan 0.000 0.411 451 L N -0.738 120.354 121.223 -0.218 0.000 2.093 451 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 451 L C 2.622 179.635 176.870 0.238 0.000 1.085 451 L CA 0.729 55.679 54.840 0.184 0.000 0.755 451 L CB -0.567 41.464 42.059 -0.047 0.000 0.904 451 L HN 0.387 nan 8.230 nan 0.000 0.435 452 M N -0.711 118.920 119.600 0.051 0.000 2.086 452 M HA -0.193 4.286 4.480 -0.001 0.000 0.261 452 M C 2.623 178.979 176.300 0.092 0.000 1.067 452 M CA 1.706 57.049 55.300 0.073 0.000 1.116 452 M CB -1.131 31.473 32.600 0.006 0.000 1.348 452 M HN 0.232 nan 8.290 nan 0.000 0.407 453 S N -0.074 115.631 115.700 0.008 0.000 2.353 453 S HA -0.178 4.291 4.470 -0.001 0.000 0.222 453 S C 1.791 176.469 174.600 0.130 0.000 1.035 453 S CA 1.248 59.444 58.200 -0.006 0.000 1.025 453 S CB -0.285 62.825 63.200 -0.150 0.000 0.902 453 S HN 0.484 nan 8.310 nan 0.000 0.440 454 W N 2.036 123.430 121.300 0.158 0.000 2.335 454 W HA -0.016 4.643 4.660 -0.001 0.000 0.311 454 W C 2.649 179.273 176.519 0.174 0.000 1.213 454 W CA 0.848 58.327 57.345 0.224 0.000 1.274 454 W CB -1.056 28.568 29.460 0.273 0.000 1.148 454 W HN 0.350 nan 8.180 nan 0.000 0.498 455 R N 0.443 121.199 120.500 0.426 0.000 2.073 455 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 455 R C 2.032 178.413 176.300 0.135 0.000 1.134 455 R CA 1.944 58.205 56.100 0.267 0.000 0.952 455 R CB -1.809 28.662 30.300 0.285 0.000 0.850 455 R HN 0.308 nan 8.270 nan 0.000 0.433 456 V N -0.473 119.510 119.914 0.115 0.000 3.241 456 V HA -0.014 4.105 4.120 -0.001 0.000 0.269 456 V C 0.866 176.972 176.094 0.019 0.000 1.151 456 V CA 1.377 63.711 62.300 0.057 0.000 1.158 456 V CB -0.493 31.358 31.823 0.046 0.000 0.764 456 V HN 0.136 nan 8.190 nan 0.000 0.508 457 N N 0.999 119.709 118.700 0.017 0.000 2.273 457 N HA 0.111 4.850 4.740 -0.001 0.000 0.231 457 N C 0.239 175.589 175.510 -0.267 0.000 1.134 457 N CA 0.684 53.681 53.050 -0.089 0.000 0.856 457 N CB 0.174 38.639 38.487 -0.037 0.000 1.068 457 N HN 0.657 nan 8.380 nan 0.000 0.510 458 D N 0.917 121.220 120.400 -0.162 0.000 2.697 458 D HA -0.215 4.424 4.640 -0.001 0.000 0.238 458 D C -0.801 175.304 176.300 -0.325 0.000 1.152 458 D CA 1.015 54.900 54.000 -0.191 0.000 0.666 458 D CB -1.767 38.928 40.800 -0.173 0.000 1.037 458 D HN 0.482 nan 8.370 nan 0.000 0.423 459 H N -0.291 118.636 119.070 -0.238 0.000 2.463 459 H HA 0.674 5.229 4.556 -0.001 0.000 0.332 459 H C 0.752 175.817 175.328 -0.438 0.000 1.127 459 H CA -0.010 55.751 56.048 -0.478 0.000 1.238 459 H CB 1.097 30.342 29.762 -0.861 0.000 1.478 459 H HN 0.211 nan 8.280 nan 0.000 0.499 460 K N 3.026 123.322 120.400 -0.173 0.000 2.159 460 K HA 0.443 4.762 4.320 -0.001 0.000 0.266 460 K C -1.210 175.259 176.600 -0.219 0.000 0.975 460 K CA -0.434 55.767 56.287 -0.143 0.000 0.865 460 K CB 0.458 32.948 32.500 -0.017 0.000 1.087 460 K HN 0.496 nan 8.250 nan 0.000 0.446 461 F N -0.017 120.027 119.950 0.156 0.000 2.808 461 F HA 0.637 5.164 4.527 -0.001 0.000 0.257 461 F C 1.392 177.203 175.800 0.018 0.000 1.286 461 F CA 0.022 58.074 58.000 0.088 0.000 0.999 461 F CB 1.657 40.737 39.000 0.134 0.000 2.005 461 F HN 0.614 nan 8.300 nan 0.000 0.528 462 T N -2.921 111.759 114.554 0.209 0.000 2.896 462 T HA 0.381 4.730 4.350 -0.001 0.000 0.297 462 T C -2.505 172.217 174.700 0.038 0.000 1.108 462 T CA -1.924 60.215 62.100 0.065 0.000 1.004 462 T CB 1.835 70.696 68.868 -0.011 0.000 1.159 462 T HN -0.029 nan 8.240 nan 0.000 0.499 463 P HA -0.083 nan 4.420 nan 0.000 0.216 463 P C 1.659 178.937 177.300 -0.037 0.000 1.153 463 P CA 0.434 63.535 63.100 0.003 0.000 0.858 463 P CB 0.024 31.721 31.700 -0.004 0.000 0.789 464 L N -0.990 120.190 121.223 -0.071 0.000 2.017 464 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 464 L C 2.166 178.904 176.870 -0.221 0.000 1.073 464 L CA 1.798 56.563 54.840 -0.124 0.000 0.745 464 L CB -1.399 40.583 42.059 -0.127 0.000 0.894 464 L HN -0.102 nan 8.230 nan 0.000 0.432 465 L N -1.692 119.360 121.223 -0.285 0.000 2.046 465 L HA -0.268 4.071 4.340 -0.001 0.000 0.208 465 L C 2.629 179.278 176.870 -0.367 0.000 1.077 465 L CA 1.338 55.834 54.840 -0.573 0.000 0.747 465 L CB -0.855 40.849 42.059 -0.593 0.000 0.896 465 L HN 0.358 nan 8.230 nan 0.000 0.432 466 C N -0.257 118.981 119.300 -0.103 0.000 2.413 466 C HA -0.181 4.278 4.460 -0.001 0.000 0.277 466 C C 2.770 177.768 174.990 0.013 0.000 1.265 466 C CA 1.051 60.086 59.018 0.028 0.000 1.752 466 C CB -0.669 27.127 27.740 0.093 0.000 1.998 466 C HN 0.552 nan 8.230 nan 0.000 0.489 467 E N 0.511 120.688 120.200 -0.038 0.000 2.015 467 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 467 E C 2.046 178.629 176.600 -0.029 0.000 0.991 467 E CA 1.050 57.434 56.400 -0.026 0.000 0.802 467 E CB -0.256 29.420 29.700 -0.041 0.000 0.759 467 E HN 0.624 nan 8.360 nan 0.000 0.447 468 I N -0.025 120.479 120.570 -0.110 0.000 2.454 468 I HA -0.218 3.951 4.170 -0.001 0.000 0.254 468 I C 0.915 177.069 176.117 0.061 0.000 1.156 468 I CA 0.829 62.069 61.300 -0.099 0.000 1.433 468 I CB 0.074 37.924 38.000 -0.249 0.000 1.082 468 I HN 0.353 nan 8.210 nan 0.000 0.432 469 W N 1.182 122.475 121.300 -0.012 0.000 3.239 469 W HA 0.196 4.855 4.660 -0.001 0.000 0.348 469 W C 0.085 176.612 176.519 0.013 0.000 1.183 469 W CA -0.504 56.842 57.345 0.001 0.000 1.819 469 W CB -0.763 28.691 29.460 -0.012 0.000 1.091 469 W HN 0.089 nan 8.180 nan 0.000 0.629 470 D N 0.336 120.851 120.400 0.192 0.000 2.812 470 D HA -0.190 4.449 4.640 -0.001 0.000 0.237 470 D C 0.055 176.437 176.300 0.137 0.000 1.162 470 D CA 1.026 55.102 54.000 0.125 0.000 0.740 470 D CB -1.339 39.522 40.800 0.102 0.000 1.000 470 D HN 0.165 nan 8.370 nan 0.000 0.416 471 V N -0.075 119.926 119.914 0.145 0.000 2.334 471 V HA 0.576 4.695 4.120 -0.001 0.000 0.267 471 V C 1.035 177.210 176.094 0.135 0.000 1.040 471 V CA 0.404 62.798 62.300 0.158 0.000 0.866 471 V CB 1.043 32.983 31.823 0.195 0.000 1.019 471 V HN 0.395 nan 8.190 nan 0.000 0.468 472 Q N 0.000 119.870 119.800 0.117 0.000 2.315 472 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 472 Q CA 0.000 55.860 55.803 0.094 0.000 1.022 472 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 472 Q HN 0.000 nan 8.270 nan 0.000 0.481