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 3fli_1_A DATA FIRST_RESID 248 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 XXXXXXXFTP LLCEIWDV 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 248 E HA 0.000 nan 4.350 nan 0.000 0.291 248 E C 0.000 176.577 176.600 -0.039 0.000 1.382 248 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 248 E CB 0.000 29.667 29.700 -0.054 0.000 0.812 249 L N 4.193 125.393 121.223 -0.039 0.000 2.513 249 L HA 0.067 4.404 4.340 -0.005 0.000 0.272 249 L C 1.156 178.018 176.870 -0.014 0.000 1.187 249 L CA 0.481 55.305 54.840 -0.026 0.000 0.895 249 L CB -0.063 41.984 42.059 -0.020 0.000 1.147 249 L HN 0.211 nan 8.230 nan 0.000 0.483 250 T N 0.866 115.415 114.554 -0.009 0.000 2.795 250 T HA 0.069 4.416 4.350 -0.005 0.000 0.314 250 T C -1.668 173.036 174.700 0.007 0.000 1.069 250 T CA -1.297 60.802 62.100 -0.001 0.000 1.071 250 T CB 0.681 69.550 68.868 0.002 0.000 0.988 250 T HN 0.382 nan 8.240 nan 0.000 0.543 251 P HA -0.081 nan 4.420 nan 0.000 0.216 251 P C 1.091 178.406 177.300 0.026 0.000 1.153 251 P CA 1.091 64.200 63.100 0.015 0.000 0.858 251 P CB -0.043 31.664 31.700 0.012 0.000 0.789 252 D N -0.821 119.597 120.400 0.030 0.000 2.104 252 D HA -0.171 4.466 4.640 -0.005 0.000 0.194 252 D C 2.115 178.448 176.300 0.056 0.000 0.994 252 D CA 1.195 55.222 54.000 0.046 0.000 0.830 252 D CB -0.625 40.199 40.800 0.039 0.000 0.959 252 D HN 0.298 nan 8.370 nan 0.000 0.452 253 Q N 0.024 119.848 119.800 0.040 0.000 2.119 253 Q HA -0.145 4.192 4.340 -0.005 0.000 0.201 253 Q C 2.270 178.300 176.000 0.050 0.000 0.972 253 Q CA 0.973 56.802 55.803 0.043 0.000 0.847 253 Q CB -0.091 28.659 28.738 0.020 0.000 0.903 253 Q HN 0.412 nan 8.270 nan 0.000 0.433 254 Q N -0.207 119.616 119.800 0.038 0.000 2.096 254 Q HA -0.183 4.154 4.340 -0.005 0.000 0.204 254 Q C 2.344 178.383 176.000 0.066 0.000 0.982 254 Q CA 1.992 57.819 55.803 0.040 0.000 0.850 254 Q CB -0.265 28.489 28.738 0.027 0.000 0.901 254 Q HN 0.528 nan 8.270 nan 0.000 0.422 255 T N -0.563 114.025 114.554 0.056 0.000 2.812 255 T HA -0.119 4.228 4.350 -0.005 0.000 0.264 255 T C 1.806 176.587 174.700 0.134 0.000 1.042 255 T CA 0.830 62.943 62.100 0.022 0.000 1.140 255 T CB -0.285 68.578 68.868 -0.007 0.000 0.870 255 T HN 0.146 nan 8.240 nan 0.000 0.445 256 L N 1.096 122.434 121.223 0.192 0.000 1.990 256 L HA 0.066 4.403 4.340 -0.005 0.000 0.213 256 L C 2.388 179.384 176.870 0.210 0.000 1.072 256 L CA 1.824 56.803 54.840 0.231 0.000 0.755 256 L CB -1.384 40.762 42.059 0.146 0.000 0.889 256 L HN 0.382 nan 8.230 nan 0.000 0.432 257 L N -0.799 120.513 121.223 0.148 0.000 2.012 257 L HA -0.282 4.055 4.340 -0.005 0.000 0.210 257 L C 2.550 179.520 176.870 0.167 0.000 1.073 257 L CA 2.398 57.317 54.840 0.132 0.000 0.748 257 L CB -0.999 41.108 42.059 0.081 0.000 0.891 257 L HN 0.580 nan 8.230 nan 0.000 0.431 258 H N -2.007 117.074 119.070 0.019 0.000 2.319 258 H HA -0.224 4.329 4.556 -0.005 0.000 0.299 258 H C 2.078 177.405 175.328 -0.000 0.000 1.092 258 H CA 1.977 58.000 56.048 -0.041 0.000 1.302 258 H CB -0.070 29.593 29.762 -0.164 0.000 1.373 258 H HN 0.366 nan 8.280 nan 0.000 0.497 259 F N 0.518 120.576 119.950 0.181 0.000 2.126 259 F HA -0.208 4.317 4.527 -0.004 0.000 0.299 259 F C 2.470 178.338 175.800 0.113 0.000 1.096 259 F CA 1.295 59.348 58.000 0.088 0.000 1.255 259 F CB -0.496 38.516 39.000 0.019 0.000 0.997 259 F HN 0.210 nan 8.300 nan 0.000 0.479 260 I N -0.919 119.841 120.570 0.316 0.000 2.179 260 I HA -0.335 3.832 4.170 -0.005 0.000 0.242 260 I C 2.327 178.664 176.117 0.367 0.000 1.088 260 I CA 1.017 62.493 61.300 0.294 0.000 1.357 260 I CB -0.360 37.790 38.000 0.251 0.000 1.051 260 I HN 0.070 nan 8.210 nan 0.000 0.409 261 M N -0.251 119.513 119.600 0.274 0.000 2.229 261 M HA -0.177 4.300 4.480 -0.005 0.000 0.264 261 M C 1.793 178.254 176.300 0.269 0.000 1.063 261 M CA 1.527 56.978 55.300 0.251 0.000 1.114 261 M CB -1.384 31.295 32.600 0.132 0.000 1.387 261 M HN 0.152 nan 8.290 nan 0.000 0.420 262 D N 0.011 120.574 120.400 0.272 0.000 2.123 262 D HA -0.134 4.503 4.640 -0.005 0.000 0.196 262 D C 2.223 178.660 176.300 0.227 0.000 0.992 262 D CA 1.640 55.781 54.000 0.235 0.000 0.833 262 D CB -0.095 40.847 40.800 0.237 0.000 0.954 262 D HN 0.312 nan 8.370 nan 0.000 0.455 263 S N -1.399 114.476 115.700 0.292 0.000 2.388 263 S HA -0.118 4.349 4.470 -0.005 0.000 0.223 263 S C 2.022 176.848 174.600 0.377 0.000 1.034 263 S CA 0.248 58.639 58.200 0.317 0.000 0.963 263 S CB -0.508 62.863 63.200 0.285 0.000 0.827 263 S HN 0.283 nan 8.310 nan 0.000 0.481 264 Y N 2.380 122.869 120.300 0.314 0.000 2.181 264 Y HA -0.163 4.384 4.550 -0.005 0.000 0.284 264 Y C 1.795 177.717 175.900 0.036 0.000 1.179 264 Y CA 2.146 60.300 58.100 0.090 0.000 1.179 264 Y CB -0.389 38.127 38.460 0.094 0.000 0.973 264 Y HN 0.416 nan 8.280 nan 0.000 0.519 265 N N -0.413 118.380 118.700 0.155 0.000 2.515 265 N HA -0.057 4.680 4.740 -0.005 0.000 0.191 265 N C 0.977 176.490 175.510 0.005 0.000 1.182 265 N CA 0.172 53.259 53.050 0.062 0.000 0.879 265 N CB 0.025 38.575 38.487 0.104 0.000 0.984 265 N HN 0.318 nan 8.380 nan 0.000 0.453 266 K N 0.528 120.921 120.400 -0.011 0.000 2.367 266 K HA 0.020 4.337 4.320 -0.005 0.000 0.194 266 K C 0.343 176.892 176.600 -0.085 0.000 1.027 266 K CA 0.008 56.279 56.287 -0.026 0.000 1.075 266 K CB 0.342 32.848 32.500 0.010 0.000 0.845 266 K HN 0.398 nan 8.250 nan 0.000 0.529 267 Q N 1.036 120.739 119.800 -0.163 0.000 2.417 267 Q HA 0.144 4.481 4.340 -0.005 0.000 0.241 267 Q C -0.582 175.335 176.000 -0.138 0.000 1.008 267 Q CA -0.412 55.275 55.803 -0.194 0.000 0.901 267 Q CB 0.598 29.147 28.738 -0.315 0.000 1.259 267 Q HN -0.045 nan 8.270 nan 0.000 0.489 268 R N 0.964 121.393 120.500 -0.119 0.000 2.585 268 R HA 0.064 4.401 4.340 -0.005 0.000 0.275 268 R C 0.275 176.519 176.300 -0.092 0.000 1.018 268 R CA 0.175 56.223 56.100 -0.087 0.000 1.072 268 R CB 0.308 30.565 30.300 -0.072 0.000 0.953 268 R HN 0.551 nan 8.270 nan 0.000 0.419 269 M N 4.429 123.987 119.600 -0.069 0.000 2.240 269 M HA 0.062 4.539 4.480 -0.005 0.000 0.333 269 M C -1.355 174.908 176.300 -0.063 0.000 1.110 269 M CA -1.680 53.582 55.300 -0.064 0.000 1.173 269 M CB 0.357 32.932 32.600 -0.043 0.000 1.458 269 M HN 0.292 nan 8.290 nan 0.000 0.458 270 P HA -0.177 nan 4.420 nan 0.000 0.216 270 P C 1.135 178.409 177.300 -0.044 0.000 1.153 270 P CA 1.565 64.625 63.100 -0.065 0.000 0.858 270 P CB 0.074 31.732 31.700 -0.071 0.000 0.789 271 Q N -0.640 119.141 119.800 -0.033 0.000 2.167 271 Q HA -0.175 4.163 4.340 -0.005 0.000 0.202 271 Q C 2.097 178.089 176.000 -0.014 0.000 0.970 271 Q CA 1.067 56.859 55.803 -0.017 0.000 0.855 271 Q CB -0.386 28.346 28.738 -0.010 0.000 0.911 271 Q HN 0.438 nan 8.270 nan 0.000 0.438 272 E N 0.151 120.338 120.200 -0.022 0.000 2.118 272 E HA -0.204 4.143 4.350 -0.005 0.000 0.195 272 E C 1.771 178.361 176.600 -0.017 0.000 0.992 272 E CA 0.797 57.185 56.400 -0.020 0.000 0.804 272 E CB 0.079 29.762 29.700 -0.029 0.000 0.741 272 E HN 0.318 nan 8.360 nan 0.000 0.458 273 I N 0.251 120.807 120.570 -0.024 0.000 2.339 273 I HA -0.136 4.031 4.170 -0.005 0.000 0.245 273 I C 2.362 178.478 176.117 -0.002 0.000 1.096 273 I CA 1.238 62.526 61.300 -0.020 0.000 1.408 273 I CB -1.086 36.892 38.000 -0.037 0.000 1.092 273 I HN 0.049 nan 8.210 nan 0.000 0.423 274 T N 1.279 115.831 114.554 -0.003 0.000 2.896 274 T HA -0.049 4.298 4.350 -0.005 0.000 0.263 274 T C 1.676 176.380 174.700 0.007 0.000 1.050 274 T CA 0.883 62.987 62.100 0.006 0.000 1.140 274 T CB -0.037 68.829 68.868 -0.003 0.000 0.877 274 T HN 0.206 nan 8.240 nan 0.000 0.457 275 N N 1.468 120.174 118.700 0.011 0.000 2.094 275 N HA -0.067 4.670 4.740 -0.005 0.000 0.191 275 N C 1.803 177.325 175.510 0.020 0.000 1.023 275 N CA 1.081 54.143 53.050 0.019 0.000 0.857 275 N CB -0.186 38.313 38.487 0.020 0.000 1.013 275 N HN 0.391 nan 8.380 nan 0.000 0.426 276 K N 0.420 120.833 120.400 0.021 0.000 2.057 276 K HA 0.015 4.332 4.320 -0.005 0.000 0.207 276 K C 1.942 178.579 176.600 0.061 0.000 1.049 276 K CA 0.900 57.207 56.287 0.034 0.000 0.931 276 K CB -0.103 32.413 32.500 0.025 0.000 0.714 276 K HN 0.163 nan 8.250 nan 0.000 0.440 277 I N 0.548 121.155 120.570 0.062 0.000 2.617 277 I HA -0.182 3.985 4.170 -0.005 0.000 0.256 277 I C 1.568 177.720 176.117 0.059 0.000 1.167 277 I CA 0.836 62.200 61.300 0.106 0.000 1.469 277 I CB 0.135 38.194 38.000 0.098 0.000 1.098 277 I HN 0.099 nan 8.210 nan 0.000 0.436 278 L N 0.946 122.154 121.223 -0.026 0.000 2.640 278 L HA 0.105 4.442 4.340 -0.005 0.000 0.230 278 L C 0.892 177.702 176.870 -0.100 0.000 1.123 278 L CA -0.200 54.543 54.840 -0.163 0.000 0.900 278 L CB -0.225 41.651 42.059 -0.304 0.000 1.146 278 L HN 0.187 nan 8.230 nan 0.000 0.484 279 K N -0.267 120.138 120.400 0.009 0.000 2.336 279 K HA 0.126 4.443 4.320 -0.005 0.000 0.262 279 K C 1.241 177.875 176.600 0.056 0.000 0.992 279 K CA 0.565 56.877 56.287 0.042 0.000 0.927 279 K CB 0.372 32.907 32.500 0.058 0.000 0.956 279 K HN 0.025 nan 8.250 nan 0.000 0.495 280 E N 1.273 121.508 120.200 0.059 0.000 2.085 280 E HA -0.126 4.221 4.350 -0.005 0.000 0.194 280 E C 1.123 177.776 176.600 0.089 0.000 0.994 280 E CA 1.985 58.423 56.400 0.063 0.000 0.801 280 E CB -0.871 28.862 29.700 0.055 0.000 0.743 280 E HN 0.831 nan 8.360 nan 0.000 0.453 281 E N -0.558 119.698 120.200 0.092 0.000 2.089 281 E HA 0.587 4.934 4.350 -0.005 0.000 0.284 281 E C -0.834 175.860 176.600 0.157 0.000 1.023 281 E CA -0.621 55.839 56.400 0.101 0.000 0.819 281 E CB 0.025 29.759 29.700 0.057 0.000 1.076 281 E HN 0.591 nan 8.360 nan 0.000 0.396 282 F N 2.517 122.474 119.950 0.012 0.000 2.547 282 F HA 0.625 5.149 4.527 -0.005 0.000 0.316 282 F C -0.069 175.744 175.800 0.022 0.000 1.121 282 F CA -0.546 57.463 58.000 0.016 0.000 0.911 282 F CB 2.261 41.268 39.000 0.011 0.000 1.179 282 F HN 0.431 nan 8.300 nan 0.000 0.443 283 S N 4.001 119.165 115.700 -0.894 0.000 2.548 283 S HA 0.715 5.183 4.470 -0.005 0.000 0.286 283 S C 0.357 174.310 174.600 -1.078 0.000 1.098 283 S CA -0.317 57.411 58.200 -0.786 0.000 0.930 283 S CB 1.470 64.484 63.200 -0.310 0.000 1.070 283 S HN 1.140 nan 8.310 nan 0.000 0.480 284 A N 1.310 123.786 122.820 -0.573 0.000 1.978 284 A HA -0.066 4.251 4.320 -0.005 0.000 0.220 284 A C 1.772 179.287 177.584 -0.115 0.000 1.170 284 A CA 1.948 53.857 52.037 -0.214 0.000 0.636 284 A CB -0.958 18.051 19.000 0.015 0.000 0.810 284 A HN 0.867 nan 8.150 nan 0.000 0.448 285 E N -0.044 120.073 120.200 -0.139 0.000 2.028 285 E HA -0.130 4.217 4.350 -0.005 0.000 0.190 285 E C 1.999 178.582 176.600 -0.029 0.000 0.984 285 E CA 1.471 57.835 56.400 -0.060 0.000 0.800 285 E CB -0.350 29.305 29.700 -0.073 0.000 0.758 285 E HN 0.919 nan 8.360 nan 0.000 0.448 286 E N 0.740 120.879 120.200 -0.102 0.000 2.204 286 E HA -0.184 4.163 4.350 -0.005 0.000 0.194 286 E C 1.912 178.488 176.600 -0.040 0.000 0.989 286 E CA 1.164 57.524 56.400 -0.067 0.000 0.824 286 E CB -0.226 29.421 29.700 -0.089 0.000 0.756 286 E HN 0.149 nan 8.360 nan 0.000 0.477 287 N N -0.419 118.223 118.700 -0.097 0.000 2.188 287 N HA -0.152 4.585 4.740 -0.005 0.000 0.184 287 N C 1.625 177.198 175.510 0.105 0.000 1.018 287 N CA 0.985 54.048 53.050 0.021 0.000 0.858 287 N CB -0.154 38.380 38.487 0.078 0.000 0.989 287 N HN 0.235 nan 8.380 nan 0.000 0.426 288 F N 1.882 121.839 119.950 0.012 0.000 2.134 288 F HA -0.072 4.452 4.527 -0.005 0.000 0.299 288 F C 2.169 177.998 175.800 0.048 0.000 1.097 288 F CA 1.054 59.084 58.000 0.050 0.000 1.264 288 F CB -0.174 38.847 39.000 0.036 0.000 1.001 288 F HN -0.015 nan 8.300 nan 0.000 0.479 289 L N -0.279 121.066 121.223 0.203 0.000 2.083 289 L HA -0.236 4.101 4.340 -0.005 0.000 0.209 289 L C 2.401 179.277 176.870 0.011 0.000 1.083 289 L CA 1.230 56.133 54.840 0.105 0.000 0.752 289 L CB -0.678 41.427 42.059 0.077 0.000 0.899 289 L HN 0.188 nan 8.230 nan 0.000 0.433 290 I N -0.315 120.259 120.570 0.007 0.000 2.226 290 I HA -0.310 3.857 4.170 -0.005 0.000 0.245 290 I C 2.421 178.516 176.117 -0.037 0.000 1.100 290 I CA 1.331 62.628 61.300 -0.005 0.000 1.374 290 I CB -0.163 37.849 38.000 0.019 0.000 1.057 290 I HN 0.213 nan 8.210 nan 0.000 0.413 291 L N -0.100 121.077 121.223 -0.076 0.000 2.083 291 L HA -0.199 4.138 4.340 -0.005 0.000 0.209 291 L C 2.596 179.381 176.870 -0.142 0.000 1.083 291 L CA 1.476 56.243 54.840 -0.122 0.000 0.752 291 L CB -0.865 41.079 42.059 -0.191 0.000 0.899 291 L HN 0.264 nan 8.230 nan 0.000 0.433 292 T N -1.159 113.287 114.554 -0.179 0.000 2.746 292 T HA -0.210 4.137 4.350 -0.005 0.000 0.267 292 T C 1.832 176.498 174.700 -0.056 0.000 1.039 292 T CA 1.253 63.311 62.100 -0.070 0.000 1.142 292 T CB -0.140 68.746 68.868 0.031 0.000 0.866 292 T HN 0.296 nan 8.240 nan 0.000 0.444 293 E N 1.179 121.351 120.200 -0.048 0.000 2.047 293 E HA -0.079 4.268 4.350 -0.005 0.000 0.191 293 E C 2.194 178.759 176.600 -0.058 0.000 0.987 293 E CA 1.101 57.474 56.400 -0.046 0.000 0.799 293 E CB -0.260 29.421 29.700 -0.030 0.000 0.752 293 E HN 0.511 nan 8.360 nan 0.000 0.449 294 M N 0.135 119.702 119.600 -0.054 0.000 2.149 294 M HA -0.161 4.316 4.480 -0.005 0.000 0.261 294 M C 2.396 178.667 176.300 -0.049 0.000 1.064 294 M CA 1.665 56.935 55.300 -0.050 0.000 1.102 294 M CB -0.258 32.312 32.600 -0.051 0.000 1.369 294 M HN 0.114 nan 8.290 nan 0.000 0.408 295 A N -0.136 122.642 122.820 -0.070 0.000 1.898 295 A HA -0.126 4.191 4.320 -0.005 0.000 0.216 295 A C 2.197 179.699 177.584 -0.137 0.000 1.181 295 A CA 2.083 54.076 52.037 -0.074 0.000 0.620 295 A CB -1.072 17.900 19.000 -0.046 0.000 0.819 295 A HN 0.446 nan 8.150 nan 0.000 0.442 296 T N 0.494 114.941 114.554 -0.178 0.000 2.708 296 T HA -0.174 4.173 4.350 -0.005 0.000 0.266 296 T C 1.995 176.619 174.700 -0.126 0.000 1.037 296 T CA 1.340 63.326 62.100 -0.190 0.000 1.146 296 T CB -0.471 68.309 68.868 -0.147 0.000 0.865 296 T HN 0.682 nan 8.240 nan 0.000 0.435 297 N N 0.775 119.422 118.700 -0.089 0.000 2.120 297 N HA -0.223 4.514 4.740 -0.005 0.000 0.188 297 N C 1.919 177.372 175.510 -0.095 0.000 1.024 297 N CA 1.251 54.251 53.050 -0.082 0.000 0.852 297 N CB -0.361 38.087 38.487 -0.064 0.000 1.003 297 N HN 0.513 nan 8.380 nan 0.000 0.424 298 H N 0.840 119.831 119.070 -0.131 0.000 2.319 298 H HA -0.069 4.484 4.556 -0.005 0.000 0.299 298 H C 2.051 177.306 175.328 -0.122 0.000 1.092 298 H CA 1.738 57.706 56.048 -0.134 0.000 1.302 298 H CB 0.007 29.686 29.762 -0.139 0.000 1.373 298 H HN 0.068 nan 8.280 nan 0.000 0.497 299 V N 1.375 121.238 119.914 -0.084 0.000 2.307 299 V HA -0.264 3.853 4.120 -0.005 0.000 0.245 299 V C 2.814 178.820 176.094 -0.147 0.000 1.045 299 V CA 2.107 64.341 62.300 -0.111 0.000 1.024 299 V CB -0.742 31.000 31.823 -0.136 0.000 0.651 299 V HN 0.452 nan 8.190 nan 0.000 0.449 300 Q N -0.121 119.596 119.800 -0.139 0.000 2.077 300 Q HA -0.233 4.104 4.340 -0.005 0.000 0.206 300 Q C 2.205 178.131 176.000 -0.124 0.000 0.989 300 Q CA 2.684 58.418 55.803 -0.116 0.000 0.853 300 Q CB -0.171 28.507 28.738 -0.100 0.000 0.907 300 Q HN 0.511 nan 8.270 nan 0.000 0.418 301 V N 0.969 120.779 119.914 -0.173 0.000 2.427 301 V HA -0.228 3.889 4.120 -0.005 0.000 0.248 301 V C 2.284 178.274 176.094 -0.174 0.000 1.051 301 V CA 1.354 63.548 62.300 -0.177 0.000 1.048 301 V CB -0.585 31.100 31.823 -0.230 0.000 0.666 301 V HN 0.426 nan 8.190 nan 0.000 0.456 302 L N 0.154 121.217 121.223 -0.267 0.000 2.017 302 L HA -0.102 4.235 4.340 -0.005 0.000 0.208 302 L C 2.378 179.218 176.870 -0.051 0.000 1.073 302 L CA 1.861 56.603 54.840 -0.163 0.000 0.745 302 L CB -0.640 41.297 42.059 -0.204 0.000 0.894 302 L HN 0.117 nan 8.230 nan 0.000 0.432 303 V N 0.028 119.896 119.914 -0.077 0.000 2.252 303 V HA -0.341 3.776 4.120 -0.005 0.000 0.249 303 V C 2.697 178.750 176.094 -0.068 0.000 1.056 303 V CA 2.103 64.362 62.300 -0.068 0.000 1.022 303 V CB -0.778 31.010 31.823 -0.058 0.000 0.641 303 V HN 0.584 nan 8.190 nan 0.000 0.445 304 E N -0.089 120.083 120.200 -0.047 0.000 2.085 304 E HA -0.257 4.090 4.350 -0.005 0.000 0.194 304 E C 1.894 178.490 176.600 -0.007 0.000 0.994 304 E CA 1.601 57.982 56.400 -0.031 0.000 0.801 304 E CB -0.491 29.195 29.700 -0.022 0.000 0.743 304 E HN 0.529 nan 8.360 nan 0.000 0.453 305 F N 1.007 120.877 119.950 -0.134 0.000 2.161 305 F HA -0.232 4.293 4.527 -0.004 0.000 0.300 305 F C 2.338 178.023 175.800 -0.191 0.000 1.089 305 F CA 2.295 60.224 58.000 -0.118 0.000 1.282 305 F CB -0.825 38.116 39.000 -0.099 0.000 1.010 305 F HN 0.219 nan 8.300 nan 0.000 0.485 306 T N -2.317 112.065 114.554 -0.288 0.000 2.867 306 T HA -0.172 4.175 4.350 -0.005 0.000 0.268 306 T C 1.926 176.365 174.700 -0.435 0.000 1.057 306 T CA 1.377 63.057 62.100 -0.700 0.000 1.136 306 T CB -0.510 67.712 68.868 -1.076 0.000 0.874 306 T HN 0.312 nan 8.240 nan 0.000 0.466 307 K N 0.787 121.060 120.400 -0.212 0.000 2.103 307 K HA -0.009 4.308 4.320 -0.005 0.000 0.207 307 K C 2.275 178.802 176.600 -0.122 0.000 1.048 307 K CA 1.069 57.297 56.287 -0.098 0.000 0.930 307 K CB 0.033 32.491 32.500 -0.070 0.000 0.716 307 K HN 0.205 nan 8.250 nan 0.000 0.444 308 K N 0.364 120.648 120.400 -0.193 0.000 2.352 308 K HA 0.076 4.393 4.320 -0.005 0.000 0.194 308 K C 0.301 176.728 176.600 -0.289 0.000 1.038 308 K CA -0.104 56.060 56.287 -0.204 0.000 1.023 308 K CB -0.089 32.328 32.500 -0.139 0.000 0.840 308 K HN 0.031 nan 8.250 nan 0.000 0.519 309 L N 4.029 125.012 121.223 -0.400 0.000 2.562 309 L HA 0.108 4.445 4.340 -0.005 0.000 0.271 309 L C -2.483 174.289 176.870 -0.164 0.000 1.167 309 L CA -1.750 52.852 54.840 -0.396 0.000 0.917 309 L CB 0.007 41.765 42.059 -0.502 0.000 1.187 309 L HN -0.123 nan 8.230 nan 0.000 0.482 310 P HA 0.184 nan 4.420 nan 0.000 0.262 310 P C 0.721 178.002 177.300 -0.031 0.000 1.182 310 P CA 1.040 64.062 63.100 -0.129 0.000 0.761 310 P CB 0.643 32.278 31.700 -0.110 0.000 0.795 311 G N 2.596 111.377 108.800 -0.031 0.000 2.267 311 G HA2 -0.394 3.563 3.960 -0.005 0.000 0.257 311 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.257 311 G C 0.942 175.867 174.900 0.040 0.000 0.998 311 G CA 0.298 45.400 45.100 0.002 0.000 0.620 311 G HN 0.512 nan 8.290 nan 0.000 0.529 312 F N 1.371 121.281 119.950 -0.067 0.000 2.171 312 F HA 0.047 4.575 4.527 0.001 0.000 0.300 312 F C 2.622 178.408 175.800 -0.023 0.000 1.090 312 F CA 2.461 60.435 58.000 -0.042 0.000 1.293 312 F CB 0.089 39.051 39.000 -0.063 0.000 1.013 312 F HN 0.333 nan 8.300 nan 0.000 0.486 313 Q N -0.584 119.310 119.800 0.157 0.000 2.415 313 Q HA -0.045 4.292 4.340 -0.005 0.000 0.206 313 Q C 1.779 177.799 176.000 0.034 0.000 0.946 313 Q CA 1.008 56.867 55.803 0.094 0.000 0.951 313 Q CB -0.070 28.720 28.738 0.087 0.000 1.026 313 Q HN 0.503 nan 8.270 nan 0.000 0.510 314 T N -2.602 111.945 114.554 -0.011 0.000 3.088 314 T HA 0.113 4.460 4.350 -0.005 0.000 0.259 314 T C 0.848 175.517 174.700 -0.052 0.000 1.122 314 T CA -0.065 62.022 62.100 -0.023 0.000 1.095 314 T CB 0.025 68.875 68.868 -0.030 0.000 0.930 314 T HN 0.032 nan 8.240 nan 0.000 0.508 315 L N 2.275 123.433 121.223 -0.108 0.000 2.452 315 L HA 0.231 4.568 4.340 -0.005 0.000 0.267 315 L C 0.880 177.710 176.870 -0.067 0.000 1.188 315 L CA -0.642 54.114 54.840 -0.140 0.000 0.821 315 L CB 0.246 42.122 42.059 -0.305 0.000 1.102 315 L HN 0.320 nan 8.230 nan 0.000 0.470 316 D N 0.831 121.185 120.400 -0.077 0.000 2.583 316 D HA -0.117 4.520 4.640 -0.005 0.000 0.232 316 D C 1.001 177.315 176.300 0.022 0.000 1.128 316 D CA 0.421 54.380 54.000 -0.068 0.000 0.859 316 D CB 0.562 41.325 40.800 -0.062 0.000 1.169 316 D HN 0.547 nan 8.370 nan 0.000 0.481 317 H N 2.818 121.863 119.070 -0.042 0.000 2.353 317 H HA -0.111 4.443 4.556 -0.002 0.000 0.300 317 H C 1.668 176.990 175.328 -0.009 0.000 1.090 317 H CA 1.011 57.046 56.048 -0.022 0.000 1.327 317 H CB 0.462 30.220 29.762 -0.006 0.000 1.383 317 H HN 0.593 nan 8.280 nan 0.000 0.508 318 E N 0.582 120.853 120.200 0.119 0.000 2.085 318 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 318 E C 1.712 178.346 176.600 0.056 0.000 0.994 318 E CA 1.244 57.685 56.400 0.067 0.000 0.801 318 E CB 0.023 29.745 29.700 0.037 0.000 0.743 318 E HN 0.464 nan 8.360 nan 0.000 0.453 319 D N 0.597 121.015 120.400 0.030 0.000 2.117 319 D HA -0.154 4.483 4.640 -0.005 0.000 0.197 319 D C 1.968 178.262 176.300 -0.009 0.000 0.987 319 D CA 0.936 54.942 54.000 0.010 0.000 0.829 319 D CB -0.212 40.567 40.800 -0.034 0.000 0.961 319 D HN 0.210 nan 8.370 nan 0.000 0.460 320 Q N -0.196 119.573 119.800 -0.051 0.000 2.077 320 Q HA -0.144 4.193 4.340 -0.005 0.000 0.206 320 Q C 2.143 178.272 176.000 0.215 0.000 0.989 320 Q CA 0.822 56.606 55.803 -0.032 0.000 0.853 320 Q CB 0.002 28.751 28.738 0.018 0.000 0.907 320 Q HN 0.305 nan 8.270 nan 0.000 0.418 321 I N 0.374 121.032 120.570 0.146 0.000 2.315 321 I HA -0.192 3.975 4.170 -0.005 0.000 0.248 321 I C 2.294 178.498 176.117 0.145 0.000 1.117 321 I CA 1.152 62.535 61.300 0.139 0.000 1.404 321 I CB -1.460 36.592 38.000 0.085 0.000 1.071 321 I HN 0.123 nan 8.210 nan 0.000 0.419 322 A N 0.715 123.617 122.820 0.135 0.000 1.969 322 A HA -0.111 4.206 4.320 -0.005 0.000 0.218 322 A C 2.402 180.093 177.584 0.178 0.000 1.169 322 A CA 1.064 53.197 52.037 0.160 0.000 0.635 322 A CB -0.628 18.475 19.000 0.172 0.000 0.810 322 A HN 0.376 nan 8.150 nan 0.000 0.445 323 L N -1.226 120.113 121.223 0.193 0.000 2.072 323 L HA -0.120 4.217 4.340 -0.005 0.000 0.205 323 L C 2.501 179.520 176.870 0.248 0.000 1.079 323 L CA 0.734 55.713 54.840 0.233 0.000 0.752 323 L CB -0.451 41.789 42.059 0.303 0.000 0.906 323 L HN 0.396 nan 8.230 nan 0.000 0.436 324 L N 0.296 121.680 121.223 0.269 0.000 1.989 324 L HA -0.236 4.101 4.340 -0.005 0.000 0.211 324 L C 2.497 179.458 176.870 0.152 0.000 1.071 324 L CA 1.909 56.858 54.840 0.182 0.000 0.749 324 L CB -0.567 41.586 42.059 0.156 0.000 0.890 324 L HN 0.116 nan 8.230 nan 0.000 0.431 325 K N -1.056 119.436 120.400 0.153 0.000 2.097 325 K HA -0.072 4.245 4.320 -0.005 0.000 0.206 325 K C 1.907 178.598 176.600 0.151 0.000 1.049 325 K CA 1.136 57.515 56.287 0.153 0.000 0.933 325 K CB -0.632 31.956 32.500 0.147 0.000 0.717 325 K HN 0.530 nan 8.250 nan 0.000 0.442 326 G N 0.765 109.656 108.800 0.150 0.000 2.534 326 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.217 326 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.217 326 G C 1.430 176.396 174.900 0.111 0.000 1.128 326 G CA 0.977 46.152 45.100 0.125 0.000 0.784 326 G HN 0.403 nan 8.290 nan 0.000 0.542 327 S N -0.653 115.124 115.700 0.128 0.000 2.512 327 S HA 0.522 4.989 4.470 -0.005 0.000 0.216 327 S C 2.301 176.975 174.600 0.124 0.000 1.006 327 S CA 0.916 59.192 58.200 0.126 0.000 0.915 327 S CB 0.431 63.720 63.200 0.148 0.000 0.824 327 S HN 0.374 nan 8.310 nan 0.000 0.497 328 A N 2.030 124.929 122.820 0.131 0.000 1.877 328 A HA 0.058 4.375 4.320 -0.005 0.000 0.216 328 A C 2.249 179.897 177.584 0.107 0.000 1.186 328 A CA 1.882 54.014 52.037 0.159 0.000 0.620 328 A CB -1.117 18.013 19.000 0.216 0.000 0.822 328 A HN 0.428 nan 8.150 nan 0.000 0.443 329 V N -0.049 119.873 119.914 0.013 0.000 2.379 329 V HA -0.234 3.883 4.120 -0.005 0.000 0.245 329 V C 2.403 178.508 176.094 0.020 0.000 1.044 329 V CA 2.198 64.414 62.300 -0.140 0.000 1.036 329 V CB -0.826 30.799 31.823 -0.329 0.000 0.664 329 V HN 0.639 nan 8.190 nan 0.000 0.453 330 E N 0.454 120.708 120.200 0.090 0.000 2.051 330 E HA -0.216 4.131 4.350 -0.005 0.000 0.192 330 E C 2.355 179.030 176.600 0.125 0.000 0.991 330 E CA 1.356 57.841 56.400 0.143 0.000 0.799 330 E CB -0.398 29.377 29.700 0.125 0.000 0.748 330 E HN 0.582 nan 8.360 nan 0.000 0.449 331 A N 1.464 124.353 122.820 0.115 0.000 1.917 331 A HA -0.266 4.051 4.320 -0.005 0.000 0.219 331 A C 2.159 179.732 177.584 -0.017 0.000 1.182 331 A CA 1.812 53.934 52.037 0.141 0.000 0.633 331 A CB -0.583 18.554 19.000 0.229 0.000 0.819 331 A HN 0.281 nan 8.150 nan 0.000 0.448 332 M N -1.922 117.511 119.600 -0.278 0.000 2.117 332 M HA -0.110 4.367 4.480 -0.005 0.000 0.262 332 M C 1.806 177.767 176.300 -0.565 0.000 1.065 332 M CA 1.851 56.663 55.300 -0.813 0.000 1.114 332 M CB -0.199 31.943 32.600 -0.764 0.000 1.361 332 M HN 0.386 nan 8.290 nan 0.000 0.408 333 F N 0.158 119.923 119.950 -0.307 0.000 2.186 333 F HA -0.157 4.366 4.527 -0.006 0.000 0.299 333 F C 2.196 177.999 175.800 0.005 0.000 1.090 333 F CA 1.098 58.922 58.000 -0.295 0.000 1.307 333 F CB -0.603 37.912 39.000 -0.809 0.000 1.019 333 F HN 0.135 nan 8.300 nan 0.000 0.489 334 L N -0.173 121.192 121.223 0.236 0.000 2.046 334 L HA -0.227 4.110 4.340 -0.005 0.000 0.208 334 L C 2.685 179.634 176.870 0.132 0.000 1.077 334 L CA 1.382 56.417 54.840 0.324 0.000 0.747 334 L CB -0.255 41.997 42.059 0.322 0.000 0.896 334 L HN 0.070 nan 8.230 nan 0.000 0.432 335 R N -0.206 120.292 120.500 -0.003 0.000 2.092 335 R HA -0.095 4.242 4.340 -0.005 0.000 0.231 335 R C 2.249 178.417 176.300 -0.220 0.000 1.119 335 R CA 1.847 57.880 56.100 -0.112 0.000 0.970 335 R CB -0.509 29.746 30.300 -0.075 0.000 0.864 335 R HN 0.234 nan 8.270 nan 0.000 0.440 336 S N 0.281 115.817 115.700 -0.273 0.000 2.382 336 S HA -0.103 4.364 4.470 -0.005 0.000 0.228 336 S C 1.945 176.151 174.600 -0.658 0.000 1.027 336 S CA 1.100 59.036 58.200 -0.440 0.000 0.991 336 S CB -0.431 62.489 63.200 -0.466 0.000 0.823 336 S HN 0.554 nan 8.310 nan 0.000 0.469 337 A N 1.533 124.066 122.820 -0.478 0.000 1.883 337 A HA -0.203 4.114 4.320 -0.005 0.000 0.217 337 A C 2.054 179.545 177.584 -0.156 0.000 1.186 337 A CA 1.874 53.761 52.037 -0.250 0.000 0.624 337 A CB -0.757 18.346 19.000 0.170 0.000 0.822 337 A HN 0.600 nan 8.150 nan 0.000 0.444 338 E N -0.247 119.752 120.200 -0.334 0.000 2.058 338 E HA -0.204 4.143 4.350 -0.005 0.000 0.194 338 E C 1.914 178.352 176.600 -0.272 0.000 0.997 338 E CA 1.527 57.578 56.400 -0.581 0.000 0.801 338 E CB -0.262 28.844 29.700 -0.991 0.000 0.746 338 E HN 0.655 nan 8.360 nan 0.000 0.450 339 I N 0.248 120.682 120.570 -0.226 0.000 2.163 339 I HA -0.254 3.913 4.170 -0.005 0.000 0.243 339 I C 2.341 178.412 176.117 -0.077 0.000 1.085 339 I CA 1.158 62.373 61.300 -0.141 0.000 1.347 339 I CB -0.325 37.594 38.000 -0.134 0.000 1.044 339 I HN 0.214 nan 8.210 nan 0.000 0.408 340 F N 1.971 121.793 119.950 -0.213 0.000 2.216 340 F HA -0.223 4.301 4.527 -0.005 0.000 0.300 340 F C 1.873 177.663 175.800 -0.016 0.000 1.085 340 F CA 1.801 59.739 58.000 -0.103 0.000 1.326 340 F CB -0.348 38.557 39.000 -0.158 0.000 1.027 340 F HN 0.071 nan 8.300 nan 0.000 0.497 341 N N -0.248 118.443 118.700 -0.016 0.000 2.461 341 N HA -0.041 4.696 4.740 -0.005 0.000 0.188 341 N C -0.316 175.144 175.510 -0.084 0.000 1.134 341 N CA 0.112 53.140 53.050 -0.037 0.000 0.878 341 N CB 0.009 38.555 38.487 0.099 0.000 0.972 341 N HN -0.039 nan 8.380 nan 0.000 0.456 342 K N 1.555 121.891 120.400 -0.106 0.000 2.350 342 K HA 0.049 4.366 4.320 -0.005 0.000 0.279 342 K C 0.299 176.836 176.600 -0.104 0.000 1.027 342 K CA -0.141 56.096 56.287 -0.085 0.000 0.969 342 K CB 0.835 33.289 32.500 -0.076 0.000 0.954 342 K HN 0.087 nan 8.250 nan 0.000 0.474 343 K N 3.052 123.408 120.400 -0.072 0.000 2.485 343 K HA 0.041 4.358 4.320 -0.005 0.000 0.277 343 K C -0.419 176.144 176.600 -0.062 0.000 0.990 343 K CA 0.272 56.518 56.287 -0.069 0.000 0.994 343 K CB 0.350 32.822 32.500 -0.047 0.000 0.906 343 K HN 0.411 nan 8.250 nan 0.000 0.488 344 L N 4.569 125.756 121.223 -0.060 0.000 2.350 344 L HA 0.463 4.800 4.340 -0.005 0.000 0.260 344 L C -2.104 174.736 176.870 -0.051 0.000 1.015 344 L CA -2.405 52.419 54.840 -0.026 0.000 0.821 344 L CB 2.050 44.110 42.059 0.003 0.000 1.370 344 L HN 0.645 nan 8.230 nan 0.000 0.416 345 P HA 0.068 nan 4.420 nan 0.000 0.271 345 P C -0.836 176.326 177.300 -0.229 0.000 1.244 345 P CA -0.521 62.453 63.100 -0.210 0.000 0.793 345 P CB 0.281 31.769 31.700 -0.353 0.000 0.984 346 S N -0.264 115.320 115.700 -0.194 0.000 2.626 346 S HA 0.244 4.711 4.470 -0.005 0.000 0.303 346 S C 1.385 175.922 174.600 -0.105 0.000 1.256 346 S CA 0.222 58.348 58.200 -0.123 0.000 1.069 346 S CB -0.952 62.190 63.200 -0.096 0.000 0.807 346 S HN 1.053 nan 8.310 nan 0.000 0.500 347 G N 2.405 111.194 108.800 -0.018 0.000 2.234 347 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.260 347 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.260 347 G C 0.576 175.568 174.900 0.154 0.000 0.987 347 G CA 0.648 45.779 45.100 0.052 0.000 0.625 347 G HN 0.803 nan 8.290 nan 0.000 0.532 348 H N 0.582 119.625 119.070 -0.046 0.000 2.482 348 H HA 0.280 4.833 4.556 -0.005 0.000 0.286 348 H C 2.771 178.064 175.328 -0.058 0.000 1.017 348 H CA 1.470 57.488 56.048 -0.050 0.000 1.322 348 H CB -0.037 29.697 29.762 -0.047 0.000 1.426 348 H HN 0.426 nan 8.280 nan 0.000 0.546 349 S N 0.065 115.785 115.700 0.033 0.000 2.387 349 S HA -0.100 4.367 4.470 -0.005 0.000 0.226 349 S C 1.477 176.091 174.600 0.024 0.000 1.026 349 S CA 0.988 59.153 58.200 -0.057 0.000 0.972 349 S CB 0.059 63.142 63.200 -0.195 0.000 0.814 349 S HN 0.428 nan 8.310 nan 0.000 0.477 350 D N 1.411 121.822 120.400 0.018 0.000 2.097 350 D HA -0.066 4.571 4.640 -0.005 0.000 0.195 350 D C 1.859 178.139 176.300 -0.034 0.000 0.989 350 D CA 0.640 54.641 54.000 0.001 0.000 0.827 350 D CB -0.423 40.377 40.800 0.001 0.000 0.966 350 D HN 0.193 nan 8.370 nan 0.000 0.456 351 L N 0.491 121.693 121.223 -0.035 0.000 2.083 351 L HA -0.088 4.249 4.340 -0.005 0.000 0.209 351 L C 2.067 178.857 176.870 -0.132 0.000 1.083 351 L CA 1.120 55.896 54.840 -0.106 0.000 0.752 351 L CB -0.644 41.329 42.059 -0.142 0.000 0.899 351 L HN 0.014 nan 8.230 nan 0.000 0.433 352 L N -0.073 121.113 121.223 -0.062 0.000 1.989 352 L HA -0.247 4.090 4.340 -0.005 0.000 0.211 352 L C 2.519 179.436 176.870 0.077 0.000 1.071 352 L CA 2.322 57.179 54.840 0.029 0.000 0.749 352 L CB -0.943 41.196 42.059 0.132 0.000 0.890 352 L HN 0.556 nan 8.230 nan 0.000 0.431 353 E N -0.878 119.325 120.200 0.005 0.000 2.058 353 E HA -0.314 4.033 4.350 -0.005 0.000 0.194 353 E C 2.089 178.543 176.600 -0.245 0.000 0.997 353 E CA 1.427 57.592 56.400 -0.392 0.000 0.801 353 E CB -0.121 29.192 29.700 -0.645 0.000 0.746 353 E HN 0.571 nan 8.360 nan 0.000 0.450 354 E N 0.485 120.590 120.200 -0.160 0.000 2.110 354 E HA -0.161 4.186 4.350 -0.005 0.000 0.193 354 E C 2.075 178.616 176.600 -0.098 0.000 0.988 354 E CA 1.372 57.702 56.400 -0.117 0.000 0.804 354 E CB 0.042 29.672 29.700 -0.117 0.000 0.745 354 E HN 0.204 nan 8.360 nan 0.000 0.458 355 R N -0.318 120.079 120.500 -0.172 0.000 2.073 355 R HA 0.015 4.352 4.340 -0.005 0.000 0.229 355 R C 2.508 178.891 176.300 0.138 0.000 1.120 355 R CA 1.378 57.342 56.100 -0.228 0.000 0.967 355 R CB -0.340 29.606 30.300 -0.589 0.000 0.862 355 R HN 0.252 nan 8.270 nan 0.000 0.436 356 I N 0.618 121.298 120.570 0.183 0.000 2.286 356 I HA -0.276 3.892 4.170 -0.005 0.000 0.248 356 I C 2.324 178.617 176.117 0.293 0.000 1.115 356 I CA 1.302 62.784 61.300 0.303 0.000 1.392 356 I CB -0.158 38.118 38.000 0.460 0.000 1.065 356 I HN 0.133 nan 8.210 nan 0.000 0.418 357 R N 0.421 121.052 120.500 0.218 0.000 2.193 357 R HA -0.141 4.196 4.340 -0.005 0.000 0.229 357 R C 0.757 177.157 176.300 0.166 0.000 1.110 357 R CA 0.899 57.105 56.100 0.175 0.000 0.988 357 R CB -0.350 29.995 30.300 0.075 0.000 0.871 357 R HN 0.253 nan 8.270 nan 0.000 0.458 358 N N -0.124 118.690 118.700 0.189 0.000 2.990 358 N HA 0.082 4.819 4.740 -0.005 0.000 0.288 358 N C -0.987 174.708 175.510 0.309 0.000 1.624 358 N CA -0.149 53.032 53.050 0.218 0.000 0.961 358 N CB 0.938 39.549 38.487 0.207 0.000 1.259 358 N HN -0.217 nan 8.380 nan 0.000 0.489 359 S N -0.058 115.809 115.700 0.278 0.000 2.937 359 S HA 0.369 4.836 4.470 -0.005 0.000 0.252 359 S C 0.936 175.714 174.600 0.297 0.000 1.022 359 S CA -0.022 58.362 58.200 0.306 0.000 1.079 359 S CB 0.532 63.937 63.200 0.341 0.000 1.035 359 S HN 0.695 nan 8.310 nan 0.000 0.594 360 G N 2.095 111.009 108.800 0.190 0.000 2.157 360 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.239 360 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.239 360 G C -0.034 174.948 174.900 0.137 0.000 0.982 360 G CA 0.222 45.381 45.100 0.098 0.000 0.650 360 G HN 0.598 nan 8.290 nan 0.000 0.527 361 I N 1.145 121.844 120.570 0.215 0.000 2.569 361 I HA 0.738 4.905 4.170 -0.005 0.000 0.296 361 I C 0.471 176.729 176.117 0.235 0.000 1.028 361 I CA -0.314 61.125 61.300 0.232 0.000 1.082 361 I CB 1.936 40.096 38.000 0.265 0.000 1.264 361 I HN 0.343 nan 8.210 nan 0.000 0.429 362 S N 3.365 119.232 115.700 0.277 0.000 2.617 362 S HA 0.106 4.573 4.470 -0.005 0.000 0.269 362 S C 0.761 175.436 174.600 0.124 0.000 1.292 362 S CA 0.061 58.365 58.200 0.174 0.000 1.010 362 S CB 1.416 64.695 63.200 0.131 0.000 0.944 362 S HN 0.843 nan 8.310 nan 0.000 0.536 363 D N 0.622 121.044 120.400 0.037 0.000 2.265 363 D HA -0.182 4.455 4.640 -0.005 0.000 0.208 363 D C 1.690 177.930 176.300 -0.100 0.000 0.977 363 D CA 1.635 55.638 54.000 0.005 0.000 0.871 363 D CB -0.167 40.628 40.800 -0.007 0.000 0.925 363 D HN 0.811 nan 8.370 nan 0.000 0.485 364 E N -1.547 118.494 120.200 -0.265 0.000 2.171 364 E HA -0.242 4.105 4.350 -0.005 0.000 0.197 364 E C 1.150 177.374 176.600 -0.627 0.000 0.997 364 E CA 1.166 57.249 56.400 -0.529 0.000 0.810 364 E CB -0.034 29.165 29.700 -0.834 0.000 0.738 364 E HN 0.564 nan 8.360 nan 0.000 0.467 365 Y N -0.849 119.391 120.300 -0.099 0.000 2.353 365 Y HA 0.025 4.572 4.550 -0.005 0.000 0.294 365 Y C 2.222 178.100 175.900 -0.036 0.000 1.135 365 Y CA -0.291 57.729 58.100 -0.132 0.000 1.176 365 Y CB 0.055 38.489 38.460 -0.043 0.000 1.124 365 Y HN 0.024 nan 8.280 nan 0.000 0.537 366 I N 0.217 120.897 120.570 0.182 0.000 2.226 366 I HA -0.252 3.915 4.170 -0.005 0.000 0.245 366 I C 2.080 178.310 176.117 0.187 0.000 1.100 366 I CA 1.604 63.032 61.300 0.213 0.000 1.374 366 I CB -1.609 36.560 38.000 0.283 0.000 1.057 366 I HN 0.247 nan 8.210 nan 0.000 0.413 367 T N 1.906 116.522 114.554 0.104 0.000 2.674 367 T HA -0.088 4.259 4.350 -0.005 0.000 0.265 367 T C -0.148 174.582 174.700 0.050 0.000 1.039 367 T CA 1.680 63.830 62.100 0.084 0.000 1.150 367 T CB -1.260 67.620 68.868 0.020 0.000 0.864 367 T HN 0.200 nan 8.240 nan 0.000 0.427 368 P HA -0.167 nan 4.420 nan 0.000 0.216 368 P C 1.811 179.123 177.300 0.019 0.000 1.154 368 P CA 1.367 64.463 63.100 -0.006 0.000 0.865 368 P CB -0.281 31.392 31.700 -0.045 0.000 0.789 369 M N -3.287 116.308 119.600 -0.009 0.000 2.123 369 M HA -0.094 4.383 4.480 -0.005 0.000 0.263 369 M C 1.787 177.633 176.300 -0.756 0.000 1.069 369 M CA 2.055 57.221 55.300 -0.224 0.000 1.133 369 M CB -1.178 31.272 32.600 -0.251 0.000 1.356 369 M HN -0.226 nan 8.290 nan 0.000 0.415 370 F N 1.586 121.288 119.950 -0.413 0.000 2.234 370 F HA -0.084 4.440 4.527 -0.004 0.000 0.299 370 F C 2.526 178.204 175.800 -0.203 0.000 1.087 370 F CA 1.544 59.298 58.000 -0.410 0.000 1.340 370 F CB -0.447 38.414 39.000 -0.232 0.000 1.031 370 F HN 0.278 nan 8.300 nan 0.000 0.500 371 S N 0.192 115.924 115.700 0.055 0.000 2.382 371 S HA -0.213 4.254 4.470 -0.005 0.000 0.228 371 S C 1.800 176.460 174.600 0.100 0.000 1.027 371 S CA 1.113 59.361 58.200 0.080 0.000 0.991 371 S CB -0.826 62.414 63.200 0.068 0.000 0.823 371 S HN 0.410 nan 8.310 nan 0.000 0.469 372 F N 2.058 121.980 119.950 -0.047 0.000 2.069 372 F HA -0.162 4.362 4.527 -0.005 0.000 0.298 372 F C 2.016 177.906 175.800 0.149 0.000 1.113 372 F CA 1.218 59.242 58.000 0.041 0.000 1.214 372 F CB -0.815 38.263 39.000 0.129 0.000 0.978 372 F HN 0.217 nan 8.300 nan 0.000 0.474 373 Y N 0.307 120.593 120.300 -0.023 0.000 2.128 373 Y HA -0.296 4.251 4.550 -0.005 0.000 0.284 373 Y C 2.522 178.420 175.900 -0.004 0.000 1.154 373 Y CA 1.363 59.388 58.100 -0.124 0.000 1.149 373 Y CB -0.550 37.781 38.460 -0.215 0.000 0.976 373 Y HN 0.043 nan 8.280 nan 0.000 0.505 374 K N -0.164 120.372 120.400 0.227 0.000 2.057 374 K HA -0.156 4.161 4.320 -0.005 0.000 0.206 374 K C 2.493 179.163 176.600 0.118 0.000 1.050 374 K CA 1.302 57.731 56.287 0.237 0.000 0.935 374 K CB -0.325 32.317 32.500 0.236 0.000 0.715 374 K HN 0.050 nan 8.250 nan 0.000 0.439 375 S N 1.292 117.025 115.700 0.054 0.000 2.351 375 S HA -0.154 4.313 4.470 -0.005 0.000 0.220 375 S C 1.946 176.531 174.600 -0.024 0.000 1.035 375 S CA 1.212 59.423 58.200 0.018 0.000 1.031 375 S CB -0.229 62.982 63.200 0.019 0.000 0.928 375 S HN 0.322 nan 8.310 nan 0.000 0.433 376 I N 0.939 121.420 120.570 -0.148 0.000 2.361 376 I HA -0.069 4.098 4.170 -0.005 0.000 0.251 376 I C 2.274 178.389 176.117 -0.003 0.000 1.133 376 I CA 1.233 62.445 61.300 -0.147 0.000 1.413 376 I CB -0.779 36.987 38.000 -0.389 0.000 1.073 376 I HN 0.490 nan 8.210 nan 0.000 0.424 377 G N 0.255 109.089 108.800 0.057 0.000 2.469 377 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.220 377 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.220 377 G C 1.400 176.355 174.900 0.093 0.000 1.136 377 G CA 0.754 45.930 45.100 0.126 0.000 0.759 377 G HN 0.512 nan 8.290 nan 0.000 0.562 378 E N 0.034 120.277 120.200 0.072 0.000 2.409 378 E HA 0.028 4.375 4.350 -0.005 0.000 0.198 378 E C 2.271 178.904 176.600 0.055 0.000 1.024 378 E CA 0.057 56.493 56.400 0.059 0.000 0.861 378 E CB -0.107 29.624 29.700 0.053 0.000 0.788 378 E HN 0.445 nan 8.360 nan 0.000 0.521 379 L N 0.571 121.833 121.223 0.066 0.000 2.395 379 L HA -0.037 4.300 4.340 -0.005 0.000 0.218 379 L C 0.411 177.334 176.870 0.088 0.000 1.130 379 L CA 0.297 55.201 54.840 0.106 0.000 0.826 379 L CB -0.182 41.958 42.059 0.135 0.000 0.941 379 L HN -0.003 nan 8.230 nan 0.000 0.451 380 K N 0.417 120.851 120.400 0.058 0.000 3.150 380 K HA -0.173 4.144 4.320 -0.005 0.000 0.267 380 K C -0.139 176.470 176.600 0.014 0.000 1.028 380 K CA 0.880 57.186 56.287 0.031 0.000 0.753 380 K CB -1.878 30.617 32.500 -0.008 0.000 1.288 380 K HN 0.380 nan 8.250 nan 0.000 0.473 381 M N 0.829 120.440 119.600 0.019 0.000 2.245 381 M HA -0.009 4.468 4.480 -0.005 0.000 0.344 381 M C 1.482 177.770 176.300 -0.020 0.000 1.170 381 M CA 0.547 55.806 55.300 -0.069 0.000 1.135 381 M CB 0.447 32.755 32.600 -0.486 0.000 1.574 381 M HN 0.311 nan 8.290 nan 0.000 0.452 382 T N -1.126 113.378 114.554 -0.084 0.000 2.788 382 T HA 0.077 4.424 4.350 -0.005 0.000 0.287 382 T C 0.822 175.561 174.700 0.066 0.000 1.007 382 T CA -0.690 61.354 62.100 -0.093 0.000 1.005 382 T CB 1.079 69.702 68.868 -0.410 0.000 1.012 382 T HN 0.797 nan 8.240 nan 0.000 0.530 383 Q N 0.107 119.963 119.800 0.094 0.000 2.135 383 Q HA -0.200 4.137 4.340 -0.005 0.000 0.204 383 Q C 2.066 178.081 176.000 0.024 0.000 0.981 383 Q CA 1.900 57.795 55.803 0.155 0.000 0.856 383 Q CB -0.164 28.652 28.738 0.130 0.000 0.902 383 Q HN 0.866 nan 8.270 nan 0.000 0.425 384 E N 0.103 120.302 120.200 -0.002 0.000 2.110 384 E HA -0.213 4.134 4.350 -0.005 0.000 0.193 384 E C 1.878 178.474 176.600 -0.007 0.000 0.988 384 E CA 1.359 57.762 56.400 0.005 0.000 0.804 384 E CB 0.047 29.821 29.700 0.122 0.000 0.745 384 E HN 0.457 nan 8.360 nan 0.000 0.458 385 E N -0.172 120.027 120.200 -0.002 0.000 2.072 385 E HA -0.161 4.186 4.350 -0.005 0.000 0.190 385 E C 1.784 178.327 176.600 -0.094 0.000 0.982 385 E CA 0.818 57.200 56.400 -0.029 0.000 0.803 385 E CB -0.102 29.570 29.700 -0.047 0.000 0.755 385 E HN 0.270 nan 8.360 nan 0.000 0.453 386 Y N 0.903 121.167 120.300 -0.061 0.000 2.128 386 Y HA -0.266 4.281 4.550 -0.005 0.000 0.284 386 Y C 2.408 178.156 175.900 -0.255 0.000 1.154 386 Y CA 1.301 59.355 58.100 -0.075 0.000 1.149 386 Y CB -0.714 37.750 38.460 0.007 0.000 0.976 386 Y HN 0.060 nan 8.280 nan 0.000 0.505 387 A N -0.089 122.443 122.820 -0.481 0.000 1.865 387 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 387 A C 2.242 179.740 177.584 -0.143 0.000 1.191 387 A CA 1.657 53.232 52.037 -0.770 0.000 0.623 387 A CB -0.988 17.499 19.000 -0.854 0.000 0.826 387 A HN 0.373 nan 8.150 nan 0.000 0.444 388 L N -1.172 120.024 121.223 -0.045 0.000 2.046 388 L HA -0.136 4.201 4.340 -0.005 0.000 0.208 388 L C 2.553 179.479 176.870 0.093 0.000 1.077 388 L CA 1.664 56.543 54.840 0.065 0.000 0.747 388 L CB -1.216 40.886 42.059 0.071 0.000 0.896 388 L HN 0.469 nan 8.230 nan 0.000 0.432 389 L N -0.495 120.767 121.223 0.065 0.000 2.093 389 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 389 L C 2.435 179.382 176.870 0.128 0.000 1.085 389 L CA 1.623 56.515 54.840 0.086 0.000 0.755 389 L CB -0.563 41.527 42.059 0.052 0.000 0.904 389 L HN 0.188 nan 8.230 nan 0.000 0.435 390 T N -0.225 114.411 114.554 0.137 0.000 2.684 390 T HA -0.232 4.115 4.350 -0.005 0.000 0.267 390 T C 1.925 176.758 174.700 0.221 0.000 1.036 390 T CA 1.465 63.665 62.100 0.166 0.000 1.148 390 T CB -0.635 68.312 68.868 0.131 0.000 0.863 390 T HN 0.506 nan 8.240 nan 0.000 0.436 391 A N 0.917 123.904 122.820 0.278 0.000 1.940 391 A HA -0.060 4.257 4.320 -0.005 0.000 0.219 391 A C 2.304 180.022 177.584 0.223 0.000 1.176 391 A CA 1.354 53.584 52.037 0.322 0.000 0.631 391 A CB -0.815 18.359 19.000 0.290 0.000 0.814 391 A HN 0.548 nan 8.150 nan 0.000 0.446 392 I N -0.829 119.848 120.570 0.177 0.000 2.286 392 I HA -0.176 3.991 4.170 -0.005 0.000 0.245 392 I C 2.334 178.534 176.117 0.139 0.000 1.104 392 I CA 0.822 62.209 61.300 0.145 0.000 1.397 392 I CB -0.256 37.818 38.000 0.123 0.000 1.072 392 I HN 0.146 nan 8.210 nan 0.000 0.417 393 V N 1.265 121.266 119.914 0.145 0.000 2.287 393 V HA -0.305 3.812 4.120 -0.005 0.000 0.248 393 V C 2.303 178.490 176.094 0.156 0.000 1.053 393 V CA 2.071 64.454 62.300 0.138 0.000 1.027 393 V CB -0.415 31.495 31.823 0.144 0.000 0.646 393 V HN 0.326 nan 8.190 nan 0.000 0.447 394 I N -0.651 120.034 120.570 0.191 0.000 2.202 394 I HA -0.173 3.994 4.170 -0.005 0.000 0.242 394 I C 1.292 177.563 176.117 0.258 0.000 1.091 394 I CA 1.367 62.801 61.300 0.224 0.000 1.368 394 I CB -0.142 37.998 38.000 0.232 0.000 1.058 394 I HN 0.189 nan 8.210 nan 0.000 0.410 395 L N 1.348 122.714 121.223 0.238 0.000 2.821 395 L HA 0.118 4.455 4.340 -0.005 0.000 0.239 395 L C 0.091 177.038 176.870 0.130 0.000 1.391 395 L CA -0.114 54.845 54.840 0.198 0.000 1.231 395 L CB -0.601 41.570 42.059 0.187 0.000 1.598 395 L HN 0.038 nan 8.230 nan 0.000 0.428 396 S N 1.221 116.994 115.700 0.121 0.000 2.411 396 S HA 0.238 4.705 4.470 -0.005 0.000 0.294 396 S C -1.496 173.141 174.600 0.061 0.000 1.115 396 S CA -1.017 57.233 58.200 0.083 0.000 1.071 396 S CB 1.232 64.480 63.200 0.079 0.000 0.967 396 S HN 0.159 nan 8.310 nan 0.000 0.488 397 P HA -0.057 nan 4.420 nan 0.000 0.226 397 P C 0.612 177.924 177.300 0.019 0.000 1.153 397 P CA 0.733 63.850 63.100 0.029 0.000 0.777 397 P CB 0.021 31.735 31.700 0.023 0.000 0.794 398 D N -2.090 118.320 120.400 0.017 0.000 2.342 398 D HA 0.005 4.642 4.640 -0.005 0.000 0.221 398 D C 0.411 176.706 176.300 -0.008 0.000 1.101 398 D CA -0.119 53.881 54.000 0.000 0.000 0.837 398 D CB -0.202 40.595 40.800 -0.005 0.000 0.938 398 D HN -0.077 nan 8.370 nan 0.000 0.508 399 R N 1.060 121.567 120.500 0.011 0.000 2.679 399 R HA 0.093 4.430 4.340 -0.005 0.000 0.268 399 R C 0.608 176.884 176.300 -0.040 0.000 1.044 399 R CA -0.165 55.939 56.100 0.007 0.000 1.105 399 R CB 0.144 30.477 30.300 0.056 0.000 0.989 399 R HN 0.355 nan 8.270 nan 0.000 0.447 400 Q N 1.197 120.926 119.800 -0.119 0.000 2.315 400 Q HA -0.104 4.233 4.340 -0.005 0.000 0.289 400 Q C -0.446 175.412 176.000 -0.237 0.000 1.044 400 Q CA 0.518 56.112 55.803 -0.349 0.000 0.920 400 Q CB 0.189 28.552 28.738 -0.624 0.000 1.214 400 Q HN 0.534 nan 8.270 nan 0.000 0.392 401 Y N -0.360 119.954 120.300 0.022 0.000 4.936 401 Y HA -0.257 4.288 4.550 -0.007 0.000 0.266 401 Y C -0.091 175.819 175.900 0.017 0.000 0.909 401 Y CA -0.079 58.033 58.100 0.021 0.000 1.828 401 Y CB -1.669 36.808 38.460 0.028 0.000 1.283 401 Y HN 0.497 nan 8.280 nan 0.000 0.511 402 I N 2.229 122.868 120.570 0.116 0.000 2.618 402 I HA -0.039 4.129 4.170 -0.005 0.000 0.284 402 I C 1.439 177.587 176.117 0.053 0.000 1.146 402 I CA 0.347 61.691 61.300 0.072 0.000 1.425 402 I CB 1.215 39.239 38.000 0.039 0.000 1.383 402 I HN 0.299 nan 8.210 nan 0.000 0.562 403 K N 2.623 123.047 120.400 0.039 0.000 2.202 403 K HA 0.001 4.318 4.320 -0.005 0.000 0.201 403 K C 0.115 176.720 176.600 0.008 0.000 1.051 403 K CA 0.561 56.863 56.287 0.026 0.000 0.977 403 K CB 0.296 32.808 32.500 0.020 0.000 0.792 403 K HN 0.479 nan 8.250 nan 0.000 0.469 404 D N 0.775 121.174 120.400 -0.002 0.000 2.432 404 D HA 0.148 4.785 4.640 -0.005 0.000 0.265 404 D C 0.419 176.712 176.300 -0.011 0.000 1.160 404 D CA -0.167 53.827 54.000 -0.011 0.000 0.911 404 D CB 0.538 41.325 40.800 -0.022 0.000 1.052 404 D HN -0.061 nan 8.370 nan 0.000 0.508 405 R N 1.392 121.890 120.500 -0.004 0.000 2.090 405 R HA -0.039 4.298 4.340 -0.005 0.000 0.228 405 R C 1.493 177.792 176.300 -0.002 0.000 1.110 405 R CA 0.864 56.964 56.100 -0.001 0.000 0.973 405 R CB 0.308 30.609 30.300 0.002 0.000 0.869 405 R HN 0.441 nan 8.270 nan 0.000 0.440 406 E N 0.815 121.013 120.200 -0.004 0.000 2.118 406 E HA -0.198 4.149 4.350 -0.005 0.000 0.195 406 E C 2.023 178.619 176.600 -0.007 0.000 0.992 406 E CA 1.212 57.610 56.400 -0.003 0.000 0.804 406 E CB -0.096 29.602 29.700 -0.004 0.000 0.741 406 E HN 0.370 nan 8.360 nan 0.000 0.458 407 A N 0.731 123.541 122.820 -0.016 0.000 1.933 407 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 407 A C 2.453 180.021 177.584 -0.027 0.000 1.175 407 A CA 1.106 53.127 52.037 -0.026 0.000 0.628 407 A CB -0.439 18.537 19.000 -0.040 0.000 0.814 407 A HN 0.117 nan 8.150 nan 0.000 0.444 408 V N -0.128 119.772 119.914 -0.024 0.000 2.379 408 V HA -0.237 3.880 4.120 -0.005 0.000 0.245 408 V C 2.341 178.443 176.094 0.014 0.000 1.044 408 V CA 2.069 64.362 62.300 -0.012 0.000 1.036 408 V CB -0.898 30.923 31.823 -0.004 0.000 0.664 408 V HN 0.608 nan 8.190 nan 0.000 0.453 409 E N 0.266 120.475 120.200 0.015 0.000 2.097 409 E HA -0.277 4.070 4.350 -0.005 0.000 0.196 409 E C 2.268 178.882 176.600 0.025 0.000 1.000 409 E CA 1.467 57.881 56.400 0.023 0.000 0.804 409 E CB -0.175 29.535 29.700 0.017 0.000 0.740 409 E HN 0.560 nan 8.360 nan 0.000 0.454 410 K N 0.131 120.539 120.400 0.015 0.000 2.280 410 K HA -0.113 4.204 4.320 -0.005 0.000 0.202 410 K C 1.999 178.612 176.600 0.021 0.000 1.047 410 K CA 0.754 57.050 56.287 0.014 0.000 0.942 410 K CB 0.046 32.549 32.500 0.005 0.000 0.739 410 K HN 0.167 nan 8.250 nan 0.000 0.457 411 L N -0.032 121.206 121.223 0.025 0.000 2.298 411 L HA -0.027 4.310 4.340 -0.005 0.000 0.209 411 L C 2.593 179.500 176.870 0.061 0.000 1.084 411 L CA 0.494 55.358 54.840 0.040 0.000 0.816 411 L CB -0.200 41.883 42.059 0.040 0.000 0.967 411 L HN 0.172 nan 8.230 nan 0.000 0.460 412 Q N 0.288 120.126 119.800 0.064 0.000 2.079 412 Q HA -0.194 4.143 4.340 -0.005 0.000 0.200 412 Q C 2.021 178.066 176.000 0.075 0.000 0.974 412 Q CA 1.258 57.108 55.803 0.079 0.000 0.840 412 Q CB 0.256 29.039 28.738 0.076 0.000 0.898 412 Q HN 0.387 nan 8.270 nan 0.000 0.430 413 E N -0.123 120.113 120.200 0.060 0.000 2.051 413 E HA -0.141 4.206 4.350 -0.005 0.000 0.192 413 E C -0.653 175.980 176.600 0.054 0.000 0.991 413 E CA 1.184 57.619 56.400 0.058 0.000 0.799 413 E CB -1.353 28.373 29.700 0.044 0.000 0.748 413 E HN 0.442 nan 8.360 nan 0.000 0.449 414 P HA -0.122 nan 4.420 nan 0.000 0.218 414 P C 1.656 178.987 177.300 0.052 0.000 1.148 414 P CA 1.032 64.157 63.100 0.042 0.000 0.822 414 P CB -0.120 31.605 31.700 0.041 0.000 0.784 415 L N -1.757 119.508 121.223 0.071 0.000 2.056 415 L HA -0.133 4.204 4.340 -0.005 0.000 0.207 415 L C 2.487 179.415 176.870 0.096 0.000 1.078 415 L CA 1.158 56.050 54.840 0.087 0.000 0.749 415 L CB -1.005 41.118 42.059 0.107 0.000 0.901 415 L HN -0.064 nan 8.230 nan 0.000 0.433 416 L N -0.326 120.965 121.223 0.113 0.000 2.042 416 L HA -0.258 4.079 4.340 -0.005 0.000 0.210 416 L C 2.290 179.193 176.870 0.056 0.000 1.076 416 L CA 1.194 56.134 54.840 0.167 0.000 0.749 416 L CB -0.665 41.515 42.059 0.202 0.000 0.893 416 L HN 0.280 nan 8.230 nan 0.000 0.432 417 D N -0.373 120.031 120.400 0.006 0.000 2.104 417 D HA -0.168 4.469 4.640 -0.005 0.000 0.194 417 D C 2.331 178.581 176.300 -0.083 0.000 0.994 417 D CA 1.247 55.207 54.000 -0.067 0.000 0.830 417 D CB -0.367 40.415 40.800 -0.031 0.000 0.959 417 D HN 0.100 nan 8.370 nan 0.000 0.452 418 V N 0.957 120.858 119.914 -0.022 0.000 2.295 418 V HA -0.219 3.898 4.120 -0.005 0.000 0.246 418 V C 2.466 178.549 176.094 -0.020 0.000 1.049 418 V CA 1.120 63.413 62.300 -0.012 0.000 1.024 418 V CB -0.469 31.372 31.823 0.030 0.000 0.648 418 V HN 0.140 nan 8.190 nan 0.000 0.447 419 L N 0.019 121.254 121.223 0.020 0.000 2.046 419 L HA -0.217 4.120 4.340 -0.005 0.000 0.208 419 L C 2.511 179.354 176.870 -0.045 0.000 1.077 419 L CA 2.316 57.201 54.840 0.074 0.000 0.747 419 L CB -0.843 41.348 42.059 0.219 0.000 0.896 419 L HN 0.431 nan 8.230 nan 0.000 0.432 420 Q N -0.687 118.876 119.800 -0.396 0.000 2.084 420 Q HA -0.258 4.080 4.340 -0.005 0.000 0.202 420 Q C 2.223 178.025 176.000 -0.331 0.000 0.978 420 Q CA 1.893 57.197 55.803 -0.833 0.000 0.844 420 Q CB -0.044 27.910 28.738 -1.306 0.000 0.898 420 Q HN 0.511 nan 8.270 nan 0.000 0.426 421 K N 0.103 120.374 120.400 -0.216 0.000 2.032 421 K HA -0.145 4.172 4.320 -0.005 0.000 0.209 421 K C 2.176 178.715 176.600 -0.102 0.000 1.048 421 K CA 1.443 57.652 56.287 -0.131 0.000 0.927 421 K CB -0.173 32.266 32.500 -0.103 0.000 0.712 421 K HN 0.268 nan 8.250 nan 0.000 0.441 422 L N 0.560 121.741 121.223 -0.068 0.000 2.042 422 L HA -0.294 4.043 4.340 -0.005 0.000 0.210 422 L C 2.684 179.580 176.870 0.044 0.000 1.076 422 L CA 1.092 55.899 54.840 -0.056 0.000 0.749 422 L CB -0.682 41.426 42.059 0.081 0.000 0.893 422 L HN 0.348 nan 8.230 nan 0.000 0.432 423 C N 0.027 119.409 119.300 0.138 0.000 2.413 423 C HA -0.167 4.290 4.460 -0.005 0.000 0.276 423 C C 2.795 177.875 174.990 0.151 0.000 1.248 423 C CA 0.777 59.961 59.018 0.276 0.000 1.742 423 C CB -0.769 27.161 27.740 0.316 0.000 2.017 423 C HN 0.437 nan 8.230 nan 0.000 0.481 424 K N 0.327 120.752 120.400 0.041 0.000 2.155 424 K HA -0.007 4.310 4.320 -0.005 0.000 0.203 424 K C 1.743 178.325 176.600 -0.031 0.000 1.052 424 K CA 1.097 57.386 56.287 0.004 0.000 0.948 424 K CB -0.221 32.261 32.500 -0.030 0.000 0.728 424 K HN 0.528 nan 8.250 nan 0.000 0.448 425 I N 0.174 120.687 120.570 -0.096 0.000 2.163 425 I HA -0.252 3.915 4.170 -0.005 0.000 0.240 425 I C 1.978 178.020 176.117 -0.124 0.000 1.081 425 I CA 1.507 62.706 61.300 -0.168 0.000 1.353 425 I CB -0.219 37.587 38.000 -0.324 0.000 1.054 425 I HN 0.215 nan 8.210 nan 0.000 0.407 426 H N -0.467 118.606 119.070 0.005 0.000 2.482 426 H HA 0.101 4.654 4.556 -0.005 0.000 0.286 426 H C 0.440 175.740 175.328 -0.048 0.000 1.017 426 H CA 0.422 56.463 56.048 -0.012 0.000 1.322 426 H CB 0.348 30.113 29.762 0.004 0.000 1.426 426 H HN 0.306 nan 8.280 nan 0.000 0.546 427 Q N 1.007 120.841 119.800 0.057 0.000 3.122 427 Q HA 0.124 4.462 4.340 -0.005 0.000 0.282 427 Q C -2.121 173.878 176.000 -0.003 0.000 0.947 427 Q CA -1.533 54.249 55.803 -0.035 0.000 0.812 427 Q CB 1.692 30.308 28.738 -0.205 0.000 1.333 427 Q HN 0.340 nan 8.270 nan 0.000 0.430 428 P HA -0.136 nan 4.420 nan 0.000 0.223 428 P C 0.376 177.680 177.300 0.006 0.000 1.151 428 P CA 1.071 64.174 63.100 0.004 0.000 0.787 428 P CB 0.522 32.220 31.700 -0.003 0.000 0.788 429 E N -0.465 119.736 120.200 0.002 0.000 2.444 429 E HA 0.073 4.420 4.350 -0.005 0.000 0.191 429 E C 0.327 176.933 176.600 0.010 0.000 1.041 429 E CA 0.019 56.422 56.400 0.005 0.000 0.883 429 E CB -0.538 29.162 29.700 -0.000 0.000 1.024 429 E HN 0.418 nan 8.360 nan 0.000 0.470 430 N N 1.658 120.368 118.700 0.017 0.000 2.841 430 N HA 0.109 4.846 4.740 -0.005 0.000 0.257 430 N C -1.962 173.595 175.510 0.078 0.000 1.396 430 N CA -1.587 51.484 53.050 0.034 0.000 0.823 430 N CB 1.136 39.624 38.487 0.001 0.000 1.162 430 N HN -0.222 nan 8.380 nan 0.000 0.503 431 P HA -0.114 nan 4.420 nan 0.000 0.225 431 P C 0.641 178.009 177.300 0.113 0.000 1.148 431 P CA 1.040 64.189 63.100 0.083 0.000 0.779 431 P CB 0.438 32.172 31.700 0.056 0.000 0.780 432 Q N -1.669 118.196 119.800 0.108 0.000 2.436 432 Q HA -0.114 4.223 4.340 -0.005 0.000 0.209 432 Q C 2.028 178.115 176.000 0.146 0.000 0.965 432 Q CA 0.705 56.571 55.803 0.106 0.000 0.910 432 Q CB -1.002 27.783 28.738 0.078 0.000 0.980 432 Q HN 0.396 nan 8.270 nan 0.000 0.491 433 H N -0.474 118.642 119.070 0.076 0.000 2.319 433 H HA -0.169 4.385 4.556 -0.004 0.000 0.299 433 H C 1.398 176.788 175.328 0.104 0.000 1.092 433 H CA 1.623 57.716 56.048 0.076 0.000 1.302 433 H CB -0.225 29.586 29.762 0.082 0.000 1.373 433 H HN 0.323 nan 8.280 nan 0.000 0.497 434 F N 0.770 120.704 119.950 -0.026 0.000 2.102 434 F HA -0.102 4.421 4.527 -0.006 0.000 0.298 434 F C 2.512 178.263 175.800 -0.081 0.000 1.105 434 F CA 1.551 59.500 58.000 -0.086 0.000 1.239 434 F CB -1.072 37.918 39.000 -0.016 0.000 0.991 434 F HN 0.234 nan 8.300 nan 0.000 0.474 435 A N -0.448 122.275 122.820 -0.162 0.000 1.940 435 A HA -0.231 4.086 4.320 -0.005 0.000 0.219 435 A C 2.411 179.877 177.584 -0.197 0.000 1.176 435 A CA 1.823 53.729 52.037 -0.218 0.000 0.631 435 A CB -1.731 17.230 19.000 -0.065 0.000 0.814 435 A HN 0.582 nan 8.150 nan 0.000 0.446 436 C N -0.654 118.565 119.300 -0.136 0.000 2.401 436 C HA -0.123 4.334 4.460 -0.005 0.000 0.276 436 C C 2.607 177.493 174.990 -0.174 0.000 1.233 436 C CA 1.167 60.117 59.018 -0.114 0.000 1.753 436 C CB -1.476 26.230 27.740 -0.055 0.000 2.029 436 C HN 0.631 nan 8.230 nan 0.000 0.478 437 L N -0.049 121.003 121.223 -0.286 0.000 2.156 437 L HA -0.078 4.259 4.340 -0.005 0.000 0.208 437 L C 2.493 179.224 176.870 -0.232 0.000 1.095 437 L CA 1.016 55.704 54.840 -0.254 0.000 0.770 437 L CB -0.672 41.219 42.059 -0.281 0.000 0.914 437 L HN 0.402 nan 8.230 nan 0.000 0.439 438 L N 0.014 121.022 121.223 -0.359 0.000 2.042 438 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 438 L C 2.734 179.513 176.870 -0.152 0.000 1.076 438 L CA 1.485 56.146 54.840 -0.298 0.000 0.749 438 L CB -1.251 40.575 42.059 -0.389 0.000 0.893 438 L HN 0.324 nan 8.230 nan 0.000 0.432 439 G N -0.098 108.626 108.800 -0.127 0.000 2.476 439 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.218 439 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.218 439 G C 1.677 176.567 174.900 -0.015 0.000 1.164 439 G CA 0.448 45.510 45.100 -0.062 0.000 0.768 439 G HN 0.196 nan 8.290 nan 0.000 0.560 440 R N -0.350 120.156 120.500 0.011 0.000 2.148 440 R HA 0.088 4.425 4.340 -0.005 0.000 0.227 440 R C 2.451 178.809 176.300 0.098 0.000 1.103 440 R CA 0.187 56.355 56.100 0.115 0.000 0.983 440 R CB -1.026 29.365 30.300 0.151 0.000 0.874 440 R HN 0.314 nan 8.270 nan 0.000 0.451 441 L N 0.645 121.888 121.223 0.033 0.000 1.990 441 L HA -0.197 4.140 4.340 -0.005 0.000 0.213 441 L C 2.146 179.020 176.870 0.008 0.000 1.072 441 L CA 2.008 56.864 54.840 0.027 0.000 0.755 441 L CB -1.241 40.815 42.059 -0.005 0.000 0.889 441 L HN 0.160 nan 8.230 nan 0.000 0.432 442 T N -1.607 112.935 114.554 -0.019 0.000 2.770 442 T HA -0.189 4.158 4.350 -0.005 0.000 0.263 442 T C 1.775 176.427 174.700 -0.080 0.000 1.039 442 T CA 1.246 63.318 62.100 -0.046 0.000 1.142 442 T CB -0.090 68.747 68.868 -0.052 0.000 0.868 442 T HN 0.409 nan 8.240 nan 0.000 0.435 443 E N 0.589 120.750 120.200 -0.065 0.000 2.085 443 E HA -0.164 4.183 4.350 -0.005 0.000 0.194 443 E C 1.984 178.418 176.600 -0.277 0.000 0.994 443 E CA 0.846 57.164 56.400 -0.137 0.000 0.801 443 E CB -0.145 29.551 29.700 -0.006 0.000 0.743 443 E HN 0.142 nan 8.360 nan 0.000 0.453 444 L N 1.474 122.613 121.223 -0.139 0.000 2.137 444 L HA -0.211 4.126 4.340 -0.005 0.000 0.213 444 L C 2.325 179.139 176.870 -0.093 0.000 1.085 444 L CA 1.676 56.465 54.840 -0.085 0.000 0.760 444 L CB -0.951 41.156 42.059 0.080 0.000 0.893 444 L HN 0.217 nan 8.230 nan 0.000 0.434 445 R N -0.951 119.479 120.500 -0.116 0.000 2.193 445 R HA -0.125 4.212 4.340 -0.005 0.000 0.229 445 R C 2.015 178.191 176.300 -0.207 0.000 1.110 445 R CA 1.559 57.594 56.100 -0.109 0.000 0.988 445 R CB -0.756 29.493 30.300 -0.086 0.000 0.871 445 R HN 0.607 nan 8.270 nan 0.000 0.458 446 T N -1.409 112.918 114.554 -0.378 0.000 2.881 446 T HA -0.122 4.225 4.350 -0.005 0.000 0.270 446 T C 1.705 175.971 174.700 -0.724 0.000 1.068 446 T CA 0.975 62.745 62.100 -0.550 0.000 1.131 446 T CB -0.428 68.037 68.868 -0.670 0.000 0.871 446 T HN 0.167 nan 8.240 nan 0.000 0.479 447 F N 2.220 121.848 119.950 -0.536 0.000 2.365 447 F HA 0.035 4.558 4.527 -0.006 0.000 0.300 447 F C 2.536 178.171 175.800 -0.275 0.000 1.090 447 F CA 0.395 58.052 58.000 -0.571 0.000 1.408 447 F CB -0.453 38.081 39.000 -0.777 0.000 1.060 447 F HN 0.147 nan 8.300 nan 0.000 0.534 448 N N -0.221 118.469 118.700 -0.018 0.000 2.104 448 N HA -0.252 4.485 4.740 -0.005 0.000 0.190 448 N C 1.734 177.266 175.510 0.035 0.000 1.024 448 N CA 1.710 54.770 53.050 0.017 0.000 0.853 448 N CB -0.723 37.767 38.487 0.005 0.000 1.008 448 N HN 0.396 nan 8.380 nan 0.000 0.424 449 H N 0.324 119.343 119.070 -0.085 0.000 2.299 449 H HA 0.006 4.559 4.556 -0.005 0.000 0.302 449 H C 1.913 177.290 175.328 0.082 0.000 1.078 449 H CA 1.883 57.914 56.048 -0.029 0.000 1.323 449 H CB -0.335 29.387 29.762 -0.066 0.000 1.381 449 H HN 0.407 nan 8.280 nan 0.000 0.498 450 H N -1.952 117.073 119.070 -0.075 0.000 2.289 450 H HA -0.195 4.359 4.556 -0.004 0.000 0.296 450 H C 2.216 177.454 175.328 -0.150 0.000 1.091 450 H CA 1.194 57.210 56.048 -0.054 0.000 1.274 450 H CB -0.167 29.652 29.762 0.094 0.000 1.364 450 H HN 0.508 nan 8.280 nan 0.000 0.490 451 H N 0.537 119.595 119.070 -0.020 0.000 2.352 451 H HA -0.115 4.438 4.556 -0.005 0.000 0.299 451 H C 2.277 177.442 175.328 -0.272 0.000 1.097 451 H CA 1.459 57.416 56.048 -0.153 0.000 1.311 451 H CB -0.166 29.518 29.762 -0.129 0.000 1.377 451 H HN 0.375 nan 8.280 nan 0.000 0.504 452 A N 0.946 123.684 122.820 -0.136 0.000 1.883 452 A HA -0.208 4.109 4.320 -0.005 0.000 0.217 452 A C 2.306 179.750 177.584 -0.233 0.000 1.186 452 A CA 1.840 53.774 52.037 -0.171 0.000 0.624 452 A CB -0.467 18.485 19.000 -0.080 0.000 0.822 452 A HN 0.567 nan 8.150 nan 0.000 0.444 453 E N -0.794 119.232 120.200 -0.289 0.000 2.038 453 E HA -0.244 4.103 4.350 -0.005 0.000 0.195 453 E C 2.085 178.459 176.600 -0.378 0.000 1.000 453 E CA 1.454 57.700 56.400 -0.258 0.000 0.803 453 E CB -0.431 29.158 29.700 -0.184 0.000 0.750 453 E HN 0.702 nan 8.360 nan 0.000 0.448 454 M N 0.432 119.620 119.600 -0.688 0.000 2.082 454 M HA -0.224 4.253 4.480 -0.005 0.000 0.258 454 M C 2.208 178.272 176.300 -0.393 0.000 1.069 454 M CA 1.374 56.194 55.300 -0.801 0.000 1.102 454 M CB -0.131 32.010 32.600 -0.766 0.000 1.336 454 M HN 0.072 nan 8.290 nan 0.000 0.404 455 L N 0.315 121.292 121.223 -0.409 0.000 2.046 455 L HA -0.225 4.112 4.340 -0.005 0.000 0.208 455 L C 2.495 179.329 176.870 -0.059 0.000 1.077 455 L CA 1.677 56.388 54.840 -0.215 0.000 0.747 455 L CB -1.033 40.827 42.059 -0.332 0.000 0.896 455 L HN 0.358 nan 8.230 nan 0.000 0.432 456 M N -0.768 118.772 119.600 -0.100 0.000 2.116 456 M HA -0.192 4.285 4.480 -0.005 0.000 0.255 456 M C 1.473 177.769 176.300 -0.005 0.000 1.075 456 M CA 1.521 56.801 55.300 -0.035 0.000 1.087 456 M CB -0.609 31.966 32.600 -0.042 0.000 1.340 456 M HN 0.462 nan 8.290 nan 0.000 0.402 466 T N -1.265 113.385 114.554 0.159 0.000 2.868 466 T HA 0.284 4.631 4.350 -0.005 0.000 0.292 466 T C -2.223 172.481 174.700 0.007 0.000 1.028 466 T CA -1.331 60.789 62.100 0.034 0.000 1.059 466 T CB 1.267 70.120 68.868 -0.025 0.000 0.991 466 T HN 0.239 nan 8.240 nan 0.000 0.531 467 P HA -0.092 nan 4.420 nan 0.000 0.216 467 P C 1.610 178.883 177.300 -0.046 0.000 1.150 467 P CA 0.378 63.469 63.100 -0.014 0.000 0.843 467 P CB -0.039 31.651 31.700 -0.015 0.000 0.787 468 L N -1.068 120.106 121.223 -0.082 0.000 2.056 468 L HA -0.100 4.237 4.340 -0.005 0.000 0.207 468 L C 2.146 178.897 176.870 -0.197 0.000 1.078 468 L CA 1.721 56.489 54.840 -0.120 0.000 0.749 468 L CB -1.324 40.657 42.059 -0.130 0.000 0.901 468 L HN -0.118 nan 8.230 nan 0.000 0.433 469 L N -1.632 119.415 121.223 -0.294 0.000 2.093 469 L HA -0.248 4.089 4.340 -0.005 0.000 0.208 469 L C 2.574 179.304 176.870 -0.233 0.000 1.085 469 L CA 1.108 55.621 54.840 -0.544 0.000 0.755 469 L CB -0.782 40.784 42.059 -0.822 0.000 0.904 469 L HN 0.357 nan 8.230 nan 0.000 0.435 470 C N -0.287 118.979 119.300 -0.056 0.000 2.422 470 C HA -0.144 4.313 4.460 -0.005 0.000 0.279 470 C C 2.752 177.763 174.990 0.035 0.000 1.305 470 C CA 0.855 59.901 59.018 0.047 0.000 1.757 470 C CB -0.545 27.239 27.740 0.073 0.000 1.962 470 C HN 0.515 nan 8.230 nan 0.000 0.499 471 E N 0.889 121.085 120.200 -0.008 0.000 2.072 471 E HA -0.069 4.278 4.350 -0.005 0.000 0.190 471 E C 1.901 178.516 176.600 0.024 0.000 0.982 471 E CA 1.306 57.709 56.400 0.004 0.000 0.803 471 E CB -0.084 29.606 29.700 -0.017 0.000 0.755 471 E HN 0.421 nan 8.360 nan 0.000 0.453 472 I N -1.048 119.524 120.570 0.003 0.000 2.810 472 I HA -0.055 4.113 4.170 -0.005 0.000 0.262 472 I C 1.503 177.746 176.117 0.211 0.000 1.131 472 I CA 0.480 61.815 61.300 0.059 0.000 1.453 472 I CB -1.072 36.922 38.000 -0.010 0.000 1.161 472 I HN 0.243 nan 8.210 nan 0.000 0.444 473 W N 1.770 123.065 121.300 -0.009 0.000 2.584 473 W HA 0.011 4.667 4.660 -0.006 0.000 0.264 473 W C -0.069 176.459 176.519 0.014 0.000 1.264 473 W CA -0.283 57.059 57.345 -0.006 0.000 1.306 473 W CB -0.949 28.484 29.460 -0.045 0.000 1.110 473 W HN 0.198 nan 8.180 nan 0.000 0.606 474 D N -0.060 120.479 120.400 0.230 0.000 3.861 474 D HA -0.137 4.500 4.640 -0.005 0.000 0.222 474 D C 0.127 176.522 176.300 0.158 0.000 1.063 474 D CA 1.023 55.116 54.000 0.155 0.000 1.163 474 D CB -1.163 39.708 40.800 0.118 0.000 0.765 474 D HN 0.106 nan 8.370 nan 0.000 0.383 475 V N 0.000 120.011 119.914 0.162 0.000 2.409 475 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 475 V CA 0.000 62.403 62.300 0.172 0.000 1.235 475 V CB 0.000 31.977 31.823 0.257 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556