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 2r9g_1_P DATA FIRST_RESID 230 DATA SEQUENCE ALTHDKNGDA HYDVISAFQK SIRGSDVDAA LHYLARLVEA GDLASICRRL DATA SEQUENCE MVIGYEDIGL GNPAAAARTV NAVLAAEKLG LPEARIPLAD VVVDLCLSPK DATA SEQUENCE SNSAYMALDA ALADIREGKA GDVPDHLRDS HYXXXXXXXR GVGYQYPHHF DATA SEQUENCE DQAWVNQQYL PDKLKNAQYY QPKDTGKYEQ ALGQQYYRIK EWKE 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 230 A HA 0.000 nan 4.320 nan 0.000 0.244 230 A C 0.000 177.468 177.584 -0.193 0.000 1.274 230 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 230 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 231 L N -0.053 121.046 121.223 -0.207 0.000 2.416 231 L HA 0.189 4.529 4.340 0.000 0.000 0.216 231 L C 1.222 177.884 176.870 -0.347 0.000 1.098 231 L CA 1.315 56.024 54.840 -0.218 0.000 0.840 231 L CB 0.237 42.237 42.059 -0.097 0.000 0.981 231 L HN 0.749 nan 8.230 nan 0.000 0.462 232 T N -1.687 112.631 114.554 -0.394 0.000 2.912 232 T HA 0.355 4.705 4.350 0.000 0.000 0.288 232 T C 0.091 174.445 174.700 -0.577 0.000 1.030 232 T CA -0.437 61.435 62.100 -0.379 0.000 1.020 232 T CB 0.945 69.709 68.868 -0.174 0.000 1.056 232 T HN 0.117 nan 8.240 nan 0.000 0.480 233 H N 1.748 120.796 119.070 -0.038 0.000 2.767 233 H HA 0.241 4.797 4.556 0.000 0.000 0.260 233 H C -0.312 174.998 175.328 -0.030 0.000 1.172 233 H CA -0.502 55.525 56.048 -0.034 0.000 1.048 233 H CB 0.249 29.988 29.762 -0.039 0.000 1.697 233 H HN 0.603 nan 8.280 nan 0.000 0.606 234 D N 1.412 121.829 120.400 0.028 0.000 2.455 234 D HA -0.041 4.599 4.640 0.000 0.000 0.241 234 D C 1.659 177.970 176.300 0.019 0.000 1.138 234 D CA 0.139 54.147 54.000 0.013 0.000 0.877 234 D CB 1.354 42.150 40.800 -0.008 0.000 1.187 234 D HN -0.050 nan 8.370 nan 0.000 0.451 235 K N 2.822 123.232 120.400 0.017 0.000 2.063 235 K HA -0.187 4.133 4.320 0.000 0.000 0.208 235 K C 1.374 177.988 176.600 0.024 0.000 1.048 235 K CA 1.660 57.959 56.287 0.020 0.000 0.928 235 K CB -0.284 32.225 32.500 0.016 0.000 0.713 235 K HN 0.481 nan 8.250 nan 0.000 0.442 236 N N -1.118 117.600 118.700 0.030 0.000 2.463 236 N HA 0.009 4.749 4.740 0.000 0.000 0.181 236 N C 0.359 175.878 175.510 0.016 0.000 1.078 236 N CA 1.048 54.117 53.050 0.032 0.000 0.902 236 N CB 0.320 38.840 38.487 0.056 0.000 0.970 236 N HN 0.380 nan 8.380 nan 0.000 0.451 237 G N -0.082 108.720 108.800 0.004 0.000 2.137 237 G HA2 -0.238 3.722 3.960 0.000 0.000 0.237 237 G HA3 -0.238 3.722 3.960 0.000 0.000 0.237 237 G C -0.611 174.269 174.900 -0.033 0.000 1.002 237 G CA 0.085 45.176 45.100 -0.016 0.000 0.702 237 G HN 0.402 nan 8.290 nan 0.000 0.515 238 D N 0.688 121.070 120.400 -0.029 0.000 2.382 238 D HA 0.463 5.103 4.640 0.000 0.000 0.240 238 D C 1.148 177.367 176.300 -0.135 0.000 1.146 238 D CA 0.689 54.652 54.000 -0.061 0.000 0.897 238 D CB 1.051 41.834 40.800 -0.028 0.000 1.197 238 D HN 0.614 nan 8.370 nan 0.000 0.432 239 A N 2.108 124.782 122.820 -0.245 0.000 2.531 239 A HA -0.073 4.247 4.320 0.000 0.000 0.236 239 A C 1.510 178.808 177.584 -0.475 0.000 1.062 239 A CA -0.118 51.630 52.037 -0.481 0.000 0.760 239 A CB 0.073 18.493 19.000 -0.966 0.000 0.995 239 A HN 0.816 nan 8.150 nan 0.000 0.501 240 H N 1.947 120.752 119.070 -0.442 0.000 2.387 240 H HA -0.266 4.290 4.556 0.000 0.000 0.299 240 H C 1.452 176.683 175.328 -0.162 0.000 1.090 240 H CA 2.436 58.347 56.048 -0.228 0.000 1.332 240 H CB -0.786 28.902 29.762 -0.123 0.000 1.386 240 H HN 0.943 nan 8.280 nan 0.000 0.516 241 Y N 0.760 120.626 120.300 -0.722 0.000 2.352 241 Y HA 0.026 4.576 4.550 0.000 0.000 0.292 241 Y C 1.565 177.333 175.900 -0.221 0.000 1.136 241 Y CA 0.632 58.434 58.100 -0.496 0.000 1.227 241 Y CB -0.303 37.880 38.460 -0.462 0.000 0.991 241 Y HN 0.019 nan 8.280 nan 0.000 0.545 242 D N 0.709 121.003 120.400 -0.176 0.000 2.162 242 D HA -0.091 4.549 4.640 0.000 0.000 0.203 242 D C 2.297 178.524 176.300 -0.123 0.000 0.967 242 D CA 1.186 55.140 54.000 -0.077 0.000 0.840 242 D CB -0.071 40.669 40.800 -0.100 0.000 0.972 242 D HN 0.363 nan 8.370 nan 0.000 0.482 243 V N 1.429 121.264 119.914 -0.132 0.000 2.379 243 V HA -0.166 3.954 4.120 0.000 0.000 0.245 243 V C 2.470 178.498 176.094 -0.110 0.000 1.044 243 V CA 0.756 62.984 62.300 -0.120 0.000 1.036 243 V CB -0.095 31.705 31.823 -0.037 0.000 0.664 243 V HN 0.169 nan 8.190 nan 0.000 0.453 244 I N 0.451 120.993 120.570 -0.047 0.000 2.208 244 I HA -0.225 3.945 4.170 0.000 0.000 0.245 244 I C 2.727 178.875 176.117 0.052 0.000 1.097 244 I CA 2.168 63.493 61.300 0.042 0.000 1.363 244 I CB -1.079 36.941 38.000 0.033 0.000 1.051 244 I HN 0.428 nan 8.210 nan 0.000 0.413 245 S N 0.581 116.270 115.700 -0.019 0.000 2.368 245 S HA -0.111 4.359 4.470 0.000 0.000 0.224 245 S C 2.246 176.787 174.600 -0.099 0.000 1.029 245 S CA 1.405 59.583 58.200 -0.037 0.000 0.988 245 S CB -0.140 63.045 63.200 -0.026 0.000 0.838 245 S HN 0.454 nan 8.310 nan 0.000 0.462 246 A N 0.676 123.359 122.820 -0.228 0.000 1.933 246 A HA 0.017 4.337 4.320 0.000 0.000 0.218 246 A C 1.954 179.327 177.584 -0.353 0.000 1.175 246 A CA 1.540 53.302 52.037 -0.458 0.000 0.628 246 A CB -1.071 17.307 19.000 -1.038 0.000 0.814 246 A HN 0.650 nan 8.150 nan 0.000 0.444 247 F N 0.718 120.449 119.950 -0.365 0.000 2.069 247 F HA -0.230 4.297 4.527 0.000 0.000 0.298 247 F C 2.474 178.250 175.800 -0.040 0.000 1.113 247 F CA 2.208 60.157 58.000 -0.085 0.000 1.214 247 F CB -0.781 38.201 39.000 -0.030 0.000 0.978 247 F HN 0.427 nan 8.300 nan 0.000 0.474 248 Q N 0.359 120.083 119.800 -0.128 0.000 2.050 248 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 248 Q C 2.173 178.073 176.000 -0.167 0.000 0.980 248 Q CA 2.183 57.858 55.803 -0.214 0.000 0.840 248 Q CB -0.190 28.482 28.738 -0.110 0.000 0.898 248 Q HN 0.419 nan 8.270 nan 0.000 0.424 249 K N -0.216 120.122 120.400 -0.104 0.000 2.097 249 K HA -0.064 4.256 4.320 0.000 0.000 0.206 249 K C 2.311 178.885 176.600 -0.044 0.000 1.049 249 K CA 1.373 57.620 56.287 -0.067 0.000 0.933 249 K CB -0.010 32.460 32.500 -0.050 0.000 0.717 249 K HN 0.111 nan 8.250 nan 0.000 0.442 250 S N 1.331 117.020 115.700 -0.018 0.000 2.356 250 S HA -0.109 4.361 4.470 0.000 0.000 0.223 250 S C 1.996 176.579 174.600 -0.028 0.000 1.032 250 S CA 1.134 59.361 58.200 0.045 0.000 1.005 250 S CB -0.224 63.100 63.200 0.206 0.000 0.867 250 S HN 0.195 nan 8.310 nan 0.000 0.449 251 I N 1.138 121.627 120.570 -0.134 0.000 2.163 251 I HA -0.171 3.999 4.170 0.000 0.000 0.240 251 I C 2.746 178.792 176.117 -0.118 0.000 1.081 251 I CA 1.148 62.347 61.300 -0.168 0.000 1.353 251 I CB -0.345 37.463 38.000 -0.319 0.000 1.054 251 I HN 0.206 nan 8.210 nan 0.000 0.407 252 R N 1.281 121.708 120.500 -0.122 0.000 2.103 252 R HA -0.177 4.163 4.340 0.000 0.000 0.242 252 R C 2.005 178.275 176.300 -0.050 0.000 1.142 252 R CA 1.836 57.885 56.100 -0.085 0.000 0.960 252 R CB -0.532 29.718 30.300 -0.084 0.000 0.858 252 R HN 0.434 nan 8.270 nan 0.000 0.439 253 G N -1.141 107.636 108.800 -0.037 0.000 3.026 253 G HA2 -0.027 3.933 3.960 0.000 0.000 0.208 253 G HA3 -0.027 3.933 3.960 0.000 0.000 0.208 253 G C 0.245 175.140 174.900 -0.009 0.000 1.169 253 G CA 0.456 45.548 45.100 -0.014 0.000 0.788 253 G HN 0.334 nan 8.290 nan 0.000 0.533 254 S N -0.469 115.219 115.700 -0.020 0.000 3.476 254 S HA -0.176 4.294 4.470 0.000 0.000 0.309 254 S C 0.056 174.656 174.600 -0.000 0.000 1.222 254 S CA 0.878 59.069 58.200 -0.015 0.000 0.922 254 S CB -1.044 62.149 63.200 -0.012 0.000 1.023 254 S HN 0.600 nan 8.310 nan 0.000 0.591 255 D N 1.093 121.501 120.400 0.013 0.000 2.428 255 D HA 0.434 5.074 4.640 0.000 0.000 0.221 255 D C 1.161 177.486 176.300 0.041 0.000 1.123 255 D CA -0.232 53.787 54.000 0.031 0.000 0.869 255 D CB 1.122 41.954 40.800 0.053 0.000 1.032 255 D HN 0.088 nan 8.370 nan 0.000 0.506 256 V N 3.611 123.542 119.914 0.029 0.000 2.295 256 V HA -0.211 3.909 4.120 0.000 0.000 0.246 256 V C 1.827 177.954 176.094 0.054 0.000 1.049 256 V CA 1.448 63.769 62.300 0.036 0.000 1.024 256 V CB -0.200 31.636 31.823 0.022 0.000 0.648 256 V HN 0.510 nan 8.190 nan 0.000 0.447 257 D N 0.427 120.851 120.400 0.040 0.000 2.144 257 D HA -0.086 4.554 4.640 0.000 0.000 0.200 257 D C 2.242 178.570 176.300 0.046 0.000 0.978 257 D CA 1.617 55.637 54.000 0.033 0.000 0.833 257 D CB -0.191 40.613 40.800 0.006 0.000 0.961 257 D HN 0.454 nan 8.370 nan 0.000 0.470 258 A N 1.326 124.182 122.820 0.060 0.000 1.898 258 A HA -0.013 4.307 4.320 0.000 0.000 0.216 258 A C 2.347 180.058 177.584 0.213 0.000 1.181 258 A CA 2.033 54.121 52.037 0.084 0.000 0.620 258 A CB -0.645 18.455 19.000 0.167 0.000 0.819 258 A HN 0.228 nan 8.150 nan 0.000 0.442 259 A N -0.453 122.517 122.820 0.251 0.000 1.933 259 A HA -0.006 4.314 4.320 0.000 0.000 0.218 259 A C 2.148 179.951 177.584 0.365 0.000 1.175 259 A CA 1.462 53.711 52.037 0.353 0.000 0.628 259 A CB -0.519 18.575 19.000 0.157 0.000 0.814 259 A HN 0.468 nan 8.150 nan 0.000 0.444 260 L N -1.732 119.609 121.223 0.197 0.000 2.109 260 L HA -0.123 4.217 4.340 0.000 0.000 0.207 260 L C 2.576 179.487 176.870 0.067 0.000 1.086 260 L CA 1.455 56.374 54.840 0.131 0.000 0.760 260 L CB -0.580 41.529 42.059 0.083 0.000 0.910 260 L HN 0.672 nan 8.230 nan 0.000 0.437 261 H N -0.469 118.568 119.070 -0.056 0.000 2.319 261 H HA -0.243 4.313 4.556 0.000 0.000 0.299 261 H C 2.037 177.259 175.328 -0.177 0.000 1.092 261 H CA 2.135 58.076 56.048 -0.179 0.000 1.302 261 H CB -0.224 29.332 29.762 -0.343 0.000 1.373 261 H HN 0.208 nan 8.280 nan 0.000 0.497 262 Y N -0.452 119.782 120.300 -0.110 0.000 2.242 262 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 262 Y C 2.509 178.213 175.900 -0.326 0.000 1.137 262 Y CA 0.985 58.974 58.100 -0.185 0.000 1.181 262 Y CB -0.742 37.788 38.460 0.117 0.000 0.989 262 Y HN 0.289 nan 8.280 nan 0.000 0.527 263 L N 0.422 121.551 121.223 -0.157 0.000 2.012 263 L HA -0.181 4.159 4.340 0.000 0.000 0.210 263 L C 2.356 179.084 176.870 -0.237 0.000 1.073 263 L CA 2.094 56.704 54.840 -0.383 0.000 0.748 263 L CB -1.135 40.862 42.059 -0.104 0.000 0.891 263 L HN 0.129 nan 8.230 nan 0.000 0.431 264 A N -0.464 122.256 122.820 -0.166 0.000 1.940 264 A HA -0.196 4.124 4.320 0.000 0.000 0.219 264 A C 2.323 179.807 177.584 -0.167 0.000 1.176 264 A CA 1.568 53.519 52.037 -0.142 0.000 0.631 264 A CB -0.538 18.398 19.000 -0.108 0.000 0.814 264 A HN 0.499 nan 8.150 nan 0.000 0.446 265 R N -0.483 119.873 120.500 -0.240 0.000 2.081 265 R HA -0.055 4.285 4.340 0.000 0.000 0.235 265 R C 2.029 178.257 176.300 -0.121 0.000 1.131 265 R CA 1.353 57.347 56.100 -0.177 0.000 0.960 265 R CB -0.783 29.411 30.300 -0.176 0.000 0.856 265 R HN 0.568 nan 8.270 nan 0.000 0.436 266 L N 0.171 121.295 121.223 -0.164 0.000 2.109 266 L HA -0.090 4.250 4.340 0.000 0.000 0.207 266 L C 2.520 179.320 176.870 -0.116 0.000 1.086 266 L CA 0.586 55.335 54.840 -0.152 0.000 0.760 266 L CB -0.410 41.486 42.059 -0.271 0.000 0.910 266 L HN -0.085 nan 8.230 nan 0.000 0.437 267 V N -0.115 119.724 119.914 -0.126 0.000 2.295 267 V HA -0.287 3.833 4.120 0.000 0.000 0.246 267 V C 2.535 178.592 176.094 -0.062 0.000 1.049 267 V CA 1.941 64.190 62.300 -0.085 0.000 1.024 267 V CB -0.367 31.409 31.823 -0.078 0.000 0.648 267 V HN 0.396 nan 8.190 nan 0.000 0.447 268 E N 0.392 120.555 120.200 -0.062 0.000 2.110 268 E HA -0.170 4.180 4.350 0.000 0.000 0.193 268 E C 2.154 178.736 176.600 -0.030 0.000 0.988 268 E CA 1.525 57.898 56.400 -0.044 0.000 0.804 268 E CB -0.516 29.158 29.700 -0.043 0.000 0.745 268 E HN 0.539 nan 8.360 nan 0.000 0.458 269 A N -0.839 121.971 122.820 -0.017 0.000 1.933 269 A HA 0.083 4.403 4.320 0.000 0.000 0.218 269 A C 2.064 179.649 177.584 0.002 0.000 1.175 269 A CA 1.986 54.041 52.037 0.029 0.000 0.628 269 A CB -0.656 18.370 19.000 0.043 0.000 0.814 269 A HN 0.542 nan 8.150 nan 0.000 0.444 270 G N -1.477 107.309 108.800 -0.024 0.000 2.201 270 G HA2 -0.194 3.767 3.960 0.000 0.000 0.212 270 G HA3 -0.194 3.767 3.960 0.000 0.000 0.212 270 G C 0.029 174.914 174.900 -0.026 0.000 0.994 270 G CA 0.419 45.496 45.100 -0.038 0.000 0.644 270 G HN 0.546 nan 8.290 nan 0.000 0.508 271 D N 1.141 121.534 120.400 -0.012 0.000 2.517 271 D HA 0.380 5.020 4.640 0.000 0.000 0.220 271 D C 1.700 177.993 176.300 -0.012 0.000 1.158 271 D CA -0.469 53.526 54.000 -0.007 0.000 0.992 271 D CB 0.423 41.224 40.800 0.002 0.000 1.058 271 D HN 0.157 nan 8.370 nan 0.000 0.516 272 L N 3.915 125.130 121.223 -0.014 0.000 2.046 272 L HA -0.051 4.289 4.340 0.000 0.000 0.208 272 L C 2.033 178.905 176.870 0.002 0.000 1.077 272 L CA 2.056 56.889 54.840 -0.012 0.000 0.747 272 L CB -0.562 41.490 42.059 -0.011 0.000 0.896 272 L HN 0.340 nan 8.230 nan 0.000 0.432 273 A N -1.788 121.037 122.820 0.008 0.000 1.972 273 A HA -0.199 4.121 4.320 0.000 0.000 0.219 273 A C 2.521 180.123 177.584 0.030 0.000 1.169 273 A CA 1.823 53.871 52.037 0.018 0.000 0.635 273 A CB -0.912 18.097 19.000 0.015 0.000 0.810 273 A HN 0.528 nan 8.150 nan 0.000 0.446 274 S N -0.716 115.003 115.700 0.032 0.000 2.414 274 S HA -0.013 4.457 4.470 0.000 0.000 0.227 274 S C 1.853 176.487 174.600 0.057 0.000 1.022 274 S CA 0.894 59.126 58.200 0.053 0.000 0.958 274 S CB -0.486 62.756 63.200 0.069 0.000 0.797 274 S HN 0.495 nan 8.310 nan 0.000 0.493 275 I N 0.988 121.573 120.570 0.026 0.000 2.179 275 I HA -0.228 3.942 4.170 0.000 0.000 0.242 275 I C 2.522 178.690 176.117 0.085 0.000 1.088 275 I CA 0.972 62.282 61.300 0.017 0.000 1.357 275 I CB -0.655 37.313 38.000 -0.054 0.000 1.051 275 I HN 0.384 nan 8.210 nan 0.000 0.409 276 C N 0.624 119.960 119.300 0.060 0.000 2.401 276 C HA -0.177 4.283 4.460 0.000 0.000 0.276 276 C C 2.970 178.008 174.990 0.079 0.000 1.233 276 C CA 0.978 60.036 59.018 0.067 0.000 1.753 276 C CB -1.270 26.497 27.740 0.045 0.000 2.029 276 C HN 0.410 nan 8.230 nan 0.000 0.478 277 R N 0.026 120.569 120.500 0.073 0.000 2.073 277 R HA -0.125 4.215 4.340 0.000 0.000 0.234 277 R C 2.414 178.766 176.300 0.088 0.000 1.134 277 R CA 1.455 57.599 56.100 0.073 0.000 0.952 277 R CB -0.333 30.005 30.300 0.062 0.000 0.850 277 R HN 0.347 nan 8.270 nan 0.000 0.433 278 R N 0.945 121.514 120.500 0.114 0.000 2.092 278 R HA -0.002 4.338 4.340 0.000 0.000 0.231 278 R C 2.097 178.472 176.300 0.124 0.000 1.119 278 R CA 1.053 57.233 56.100 0.133 0.000 0.970 278 R CB -0.541 29.883 30.300 0.207 0.000 0.864 278 R HN 0.187 nan 8.270 nan 0.000 0.440 279 L N -0.442 120.882 121.223 0.169 0.000 2.046 279 L HA -0.205 4.135 4.340 0.000 0.000 0.208 279 L C 2.282 179.175 176.870 0.038 0.000 1.077 279 L CA 1.594 56.499 54.840 0.109 0.000 0.747 279 L CB -0.217 41.933 42.059 0.151 0.000 0.896 279 L HN 0.341 nan 8.230 nan 0.000 0.432 280 M N -1.529 118.117 119.600 0.078 0.000 2.117 280 M HA -0.209 4.271 4.480 0.000 0.000 0.262 280 M C 2.229 178.629 176.300 0.166 0.000 1.065 280 M CA 1.362 56.740 55.300 0.129 0.000 1.114 280 M CB -0.279 32.420 32.600 0.165 0.000 1.361 280 M HN 0.083 nan 8.290 nan 0.000 0.408 281 V N 0.909 120.880 119.914 0.096 0.000 2.287 281 V HA -0.293 3.827 4.120 0.000 0.000 0.248 281 V C 2.163 178.247 176.094 -0.016 0.000 1.053 281 V CA 1.972 64.301 62.300 0.049 0.000 1.027 281 V CB -0.535 31.297 31.823 0.015 0.000 0.646 281 V HN 0.422 nan 8.190 nan 0.000 0.447 282 I N 0.443 120.979 120.570 -0.058 0.000 2.226 282 I HA -0.147 4.023 4.170 0.000 0.000 0.245 282 I C 2.607 178.640 176.117 -0.140 0.000 1.100 282 I CA 1.672 62.892 61.300 -0.132 0.000 1.374 282 I CB -0.996 36.884 38.000 -0.201 0.000 1.057 282 I HN 0.389 nan 8.210 nan 0.000 0.413 283 G N 0.119 108.832 108.800 -0.145 0.000 2.446 283 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 283 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 283 G C 1.473 176.209 174.900 -0.274 0.000 1.168 283 G CA 0.824 45.779 45.100 -0.242 0.000 0.771 283 G HN 0.300 nan 8.290 nan 0.000 0.551 284 Y N 0.260 120.512 120.300 -0.079 0.000 2.395 284 Y HA 0.135 4.685 4.550 0.000 0.000 0.293 284 Y C 2.655 178.496 175.900 -0.099 0.000 1.123 284 Y CA 1.080 59.138 58.100 -0.070 0.000 1.227 284 Y CB 0.042 38.472 38.460 -0.049 0.000 1.012 284 Y HN 0.299 nan 8.280 nan 0.000 0.552 285 E N -0.107 120.063 120.200 -0.048 0.000 2.042 285 E HA -0.146 4.204 4.350 0.000 0.000 0.189 285 E C 0.996 177.476 176.600 -0.200 0.000 0.974 285 E CA 1.294 57.538 56.400 -0.261 0.000 0.806 285 E CB 0.152 29.571 29.700 -0.468 0.000 0.769 285 E HN 0.386 nan 8.360 nan 0.000 0.451 286 D N -0.612 119.695 120.400 -0.154 0.000 2.388 286 D HA 0.044 4.684 4.640 0.000 0.000 0.208 286 D C 1.638 177.893 176.300 -0.074 0.000 1.035 286 D CA 0.258 54.191 54.000 -0.112 0.000 0.875 286 D CB 0.553 41.277 40.800 -0.126 0.000 0.984 286 D HN 0.172 nan 8.370 nan 0.000 0.508 287 I N 0.455 120.972 120.570 -0.090 0.000 2.681 287 I HA 0.138 4.308 4.170 0.000 0.000 0.247 287 I C 1.998 178.082 176.117 -0.056 0.000 1.091 287 I CA 0.950 62.201 61.300 -0.081 0.000 1.442 287 I CB -0.625 37.304 38.000 -0.119 0.000 1.219 287 I HN 0.076 nan 8.210 nan 0.000 0.451 288 G N 1.207 109.966 108.800 -0.068 0.000 2.665 288 G HA2 -0.371 3.589 3.960 0.000 0.000 0.326 288 G HA3 -0.371 3.589 3.960 0.000 0.000 0.326 288 G C 1.102 175.998 174.900 -0.007 0.000 1.231 288 G CA 0.851 45.951 45.100 -0.001 0.000 0.992 288 G HN 0.336 nan 8.290 nan 0.000 0.549 289 L N 2.424 123.674 121.223 0.044 0.000 2.376 289 L HA 0.178 4.518 4.340 0.000 0.000 0.219 289 L C 3.161 180.071 176.870 0.067 0.000 1.133 289 L CA 1.062 55.944 54.840 0.070 0.000 0.816 289 L CB -0.682 41.462 42.059 0.141 0.000 0.933 289 L HN 0.657 nan 8.230 nan 0.000 0.449 290 G N -0.005 108.815 108.800 0.034 0.000 2.450 290 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 290 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 290 G C 0.741 175.636 174.900 -0.008 0.000 1.130 290 G CA 0.687 45.800 45.100 0.022 0.000 0.760 290 G HN 0.366 nan 8.290 nan 0.000 0.557 291 N N -0.977 117.683 118.700 -0.066 0.000 2.976 291 N HA 0.222 4.962 4.740 0.000 0.000 0.220 291 N C -2.359 173.037 175.510 -0.190 0.000 1.428 291 N CA -1.170 51.810 53.050 -0.118 0.000 0.748 291 N CB 1.464 39.897 38.487 -0.090 0.000 1.484 291 N HN -0.190 nan 8.380 nan 0.000 0.578 292 P HA -0.076 nan 4.420 nan 0.000 0.216 292 P C 1.103 178.267 177.300 -0.227 0.000 1.150 292 P CA 1.318 64.250 63.100 -0.279 0.000 0.837 292 P CB 0.413 31.831 31.700 -0.470 0.000 0.786 293 A N 0.111 122.795 122.820 -0.226 0.000 1.877 293 A HA -0.103 4.217 4.320 0.000 0.000 0.216 293 A C 2.354 179.859 177.584 -0.132 0.000 1.186 293 A CA 2.149 54.098 52.037 -0.147 0.000 0.620 293 A CB -1.629 17.302 19.000 -0.114 0.000 0.822 293 A HN 0.193 nan 8.150 nan 0.000 0.443 294 A N -0.267 122.469 122.820 -0.139 0.000 1.933 294 A HA 0.170 4.490 4.320 0.000 0.000 0.218 294 A C 2.461 179.927 177.584 -0.197 0.000 1.175 294 A CA 2.045 54.001 52.037 -0.135 0.000 0.628 294 A CB -0.901 18.030 19.000 -0.114 0.000 0.814 294 A HN 1.030 nan 8.150 nan 0.000 0.444 295 A N -0.161 122.491 122.820 -0.279 0.000 1.898 295 A HA 0.209 4.529 4.320 0.000 0.000 0.216 295 A C 2.481 179.726 177.584 -0.566 0.000 1.181 295 A CA 1.884 53.611 52.037 -0.516 0.000 0.620 295 A CB -0.946 17.672 19.000 -0.635 0.000 0.819 295 A HN 1.030 nan 8.150 nan 0.000 0.442 296 A N -0.243 122.405 122.820 -0.286 0.000 1.972 296 A HA -0.132 4.188 4.320 0.000 0.000 0.219 296 A C 2.167 179.717 177.584 -0.057 0.000 1.169 296 A CA 1.315 53.307 52.037 -0.076 0.000 0.635 296 A CB -0.439 18.556 19.000 -0.009 0.000 0.810 296 A HN 0.522 nan 8.150 nan 0.000 0.446 297 R N -0.307 120.140 120.500 -0.088 0.000 2.285 297 R HA -0.077 4.263 4.340 0.000 0.000 0.213 297 R C 2.229 178.500 176.300 -0.048 0.000 1.068 297 R CA 1.449 57.516 56.100 -0.054 0.000 1.004 297 R CB -0.539 29.727 30.300 -0.055 0.000 0.873 297 R HN 0.800 nan 8.270 nan 0.000 0.467 298 T N -1.939 112.566 114.554 -0.082 0.000 2.867 298 T HA -0.059 4.291 4.350 0.000 0.000 0.268 298 T C 1.975 176.679 174.700 0.006 0.000 1.057 298 T CA 1.070 63.139 62.100 -0.052 0.000 1.136 298 T CB -0.303 68.505 68.868 -0.100 0.000 0.874 298 T HN -0.038 nan 8.240 nan 0.000 0.466 299 V N 2.603 122.536 119.914 0.031 0.000 2.453 299 V HA -0.108 4.012 4.120 0.000 0.000 0.247 299 V C 2.533 178.650 176.094 0.037 0.000 1.048 299 V CA 1.888 64.227 62.300 0.066 0.000 1.049 299 V CB -1.046 30.844 31.823 0.111 0.000 0.672 299 V HN 0.447 nan 8.190 nan 0.000 0.457 300 N N 1.180 119.893 118.700 0.022 0.000 2.120 300 N HA -0.123 4.617 4.740 0.000 0.000 0.188 300 N C 1.860 177.378 175.510 0.013 0.000 1.024 300 N CA 1.604 54.663 53.050 0.014 0.000 0.852 300 N CB -0.551 37.940 38.487 0.006 0.000 1.003 300 N HN 0.474 nan 8.380 nan 0.000 0.424 301 A N 0.363 123.189 122.820 0.010 0.000 1.902 301 A HA -0.074 4.246 4.320 0.000 0.000 0.217 301 A C 2.347 179.943 177.584 0.020 0.000 1.181 301 A CA 1.176 53.221 52.037 0.013 0.000 0.623 301 A CB -0.823 18.184 19.000 0.012 0.000 0.818 301 A HN 0.118 nan 8.150 nan 0.000 0.443 302 V N 0.177 120.107 119.914 0.027 0.000 2.343 302 V HA -0.262 3.858 4.120 0.000 0.000 0.247 302 V C 2.575 178.684 176.094 0.024 0.000 1.051 302 V CA 1.992 64.311 62.300 0.031 0.000 1.036 302 V CB -0.750 31.098 31.823 0.042 0.000 0.654 302 V HN 0.580 nan 8.190 nan 0.000 0.451 303 L N 0.006 121.242 121.223 0.023 0.000 2.046 303 L HA -0.177 4.163 4.340 0.000 0.000 0.208 303 L C 2.746 179.624 176.870 0.013 0.000 1.077 303 L CA 1.622 56.472 54.840 0.018 0.000 0.747 303 L CB -0.883 41.187 42.059 0.017 0.000 0.896 303 L HN 0.361 nan 8.230 nan 0.000 0.432 304 A N 0.202 123.029 122.820 0.012 0.000 1.865 304 A HA -0.212 4.108 4.320 0.000 0.000 0.217 304 A C 2.568 180.157 177.584 0.008 0.000 1.191 304 A CA 1.908 53.950 52.037 0.009 0.000 0.623 304 A CB -0.872 18.133 19.000 0.008 0.000 0.826 304 A HN 0.399 nan 8.150 nan 0.000 0.444 305 A N -0.324 122.502 122.820 0.011 0.000 1.908 305 A HA -0.229 4.091 4.320 0.000 0.000 0.218 305 A C 1.921 179.509 177.584 0.007 0.000 1.181 305 A CA 1.886 53.928 52.037 0.009 0.000 0.627 305 A CB -0.592 18.416 19.000 0.013 0.000 0.818 305 A HN 0.668 nan 8.150 nan 0.000 0.445 306 E N -0.459 119.747 120.200 0.009 0.000 2.106 306 E HA -0.155 4.195 4.350 0.000 0.000 0.192 306 E C 1.986 178.589 176.600 0.004 0.000 0.984 306 E CA 1.289 57.694 56.400 0.007 0.000 0.806 306 E CB -0.098 29.608 29.700 0.010 0.000 0.750 306 E HN 0.605 nan 8.360 nan 0.000 0.458 307 K N 0.113 120.515 120.400 0.005 0.000 2.228 307 K HA -0.013 4.308 4.320 0.000 0.000 0.202 307 K C 1.939 178.539 176.600 0.001 0.000 1.051 307 K CA 0.577 56.865 56.287 0.003 0.000 0.960 307 K CB 0.212 32.714 32.500 0.004 0.000 0.743 307 K HN 0.096 nan 8.250 nan 0.000 0.458 308 L N -0.239 120.985 121.223 0.001 0.000 2.221 308 L HA 0.140 4.480 4.340 0.000 0.000 0.202 308 L C 1.061 177.929 176.870 -0.004 0.000 1.074 308 L CA 0.333 55.172 54.840 -0.001 0.000 0.795 308 L CB -0.512 41.546 42.059 -0.001 0.000 0.960 308 L HN 0.291 nan 8.230 nan 0.000 0.458 309 G N 0.603 109.401 108.800 -0.004 0.000 2.888 309 G HA2 -0.258 3.702 3.960 0.000 0.000 0.441 309 G HA3 -0.258 3.702 3.960 0.000 0.000 0.441 309 G C -0.533 174.361 174.900 -0.010 0.000 1.461 309 G CA -0.704 44.392 45.100 -0.007 0.000 0.897 309 G HN 0.079 nan 8.290 nan 0.000 0.547 310 L N 1.693 122.908 121.223 -0.014 0.000 2.439 310 L HA 0.303 4.643 4.340 0.000 0.000 0.269 310 L C 0.136 176.995 176.870 -0.018 0.000 1.179 310 L CA -1.002 53.828 54.840 -0.018 0.000 0.828 310 L CB 0.877 42.921 42.059 -0.024 0.000 1.106 310 L HN 0.671 nan 8.230 nan 0.000 0.467 311 P HA -0.018 nan 4.420 nan 0.000 0.230 311 P C 0.815 178.107 177.300 -0.013 0.000 1.168 311 P CA 0.715 63.805 63.100 -0.017 0.000 0.793 311 P CB 0.376 32.066 31.700 -0.016 0.000 0.851 312 E N 0.608 120.802 120.200 -0.010 0.000 2.204 312 E HA -0.078 4.272 4.350 0.000 0.000 0.195 312 E C 2.094 178.692 176.600 -0.004 0.000 0.990 312 E CA 0.896 57.292 56.400 -0.006 0.000 0.821 312 E CB -0.364 29.334 29.700 -0.005 0.000 0.750 312 E HN 0.249 nan 8.360 nan 0.000 0.477 313 A N 2.268 125.085 122.820 -0.005 0.000 2.032 313 A HA -0.256 4.064 4.320 0.000 0.000 0.221 313 A C 2.120 179.704 177.584 -0.001 0.000 1.165 313 A CA 1.656 53.692 52.037 -0.002 0.000 0.645 313 A CB -0.694 18.303 19.000 -0.004 0.000 0.807 313 A HN 0.278 nan 8.150 nan 0.000 0.453 314 R N 0.008 120.504 120.500 -0.006 0.000 2.152 314 R HA -0.065 4.275 4.340 0.000 0.000 0.232 314 R C 1.654 177.956 176.300 0.004 0.000 1.117 314 R CA 1.710 57.807 56.100 -0.006 0.000 0.981 314 R CB -0.695 29.597 30.300 -0.014 0.000 0.870 314 R HN 0.506 nan 8.270 nan 0.000 0.451 315 I N 2.153 122.725 120.570 0.004 0.000 2.133 315 I HA -0.126 4.044 4.170 0.000 0.000 0.238 315 I C -0.435 175.688 176.117 0.011 0.000 1.074 315 I CA 0.759 62.063 61.300 0.006 0.000 1.342 315 I CB -1.323 36.679 38.000 0.003 0.000 1.053 315 I HN 0.137 nan 8.210 nan 0.000 0.404 316 P HA -0.155 nan 4.420 nan 0.000 0.218 316 P C 1.971 179.283 177.300 0.021 0.000 1.148 316 P CA 1.601 64.709 63.100 0.013 0.000 0.822 316 P CB -0.088 31.619 31.700 0.011 0.000 0.784 317 L N -0.571 120.669 121.223 0.028 0.000 2.046 317 L HA -0.148 4.192 4.340 0.000 0.000 0.208 317 L C 2.793 179.701 176.870 0.063 0.000 1.077 317 L CA 1.606 56.477 54.840 0.051 0.000 0.747 317 L CB -1.352 40.736 42.059 0.049 0.000 0.896 317 L HN -0.050 nan 8.230 nan 0.000 0.432 318 A N 0.234 123.081 122.820 0.045 0.000 1.883 318 A HA -0.249 4.071 4.320 0.000 0.000 0.217 318 A C 1.927 179.534 177.584 0.037 0.000 1.186 318 A CA 2.141 54.206 52.037 0.046 0.000 0.624 318 A CB -0.599 18.418 19.000 0.029 0.000 0.822 318 A HN 0.364 nan 8.150 nan 0.000 0.444 319 D N -0.465 119.949 120.400 0.023 0.000 2.123 319 D HA -0.105 4.535 4.640 0.000 0.000 0.196 319 D C 2.002 178.307 176.300 0.008 0.000 0.992 319 D CA 1.391 55.398 54.000 0.012 0.000 0.833 319 D CB -0.512 40.292 40.800 0.006 0.000 0.954 319 D HN 0.201 nan 8.370 nan 0.000 0.455 320 V N 0.398 120.319 119.914 0.012 0.000 2.379 320 V HA -0.170 3.950 4.120 0.000 0.000 0.245 320 V C 2.577 178.669 176.094 -0.004 0.000 1.044 320 V CA 0.827 63.126 62.300 -0.003 0.000 1.036 320 V CB -0.160 31.662 31.823 -0.001 0.000 0.664 320 V HN 0.049 nan 8.190 nan 0.000 0.453 321 V N -0.160 119.774 119.914 0.033 0.000 2.287 321 V HA -0.246 3.874 4.120 0.000 0.000 0.248 321 V C 2.401 178.498 176.094 0.004 0.000 1.053 321 V CA 2.157 64.477 62.300 0.034 0.000 1.027 321 V CB -0.447 31.458 31.823 0.138 0.000 0.646 321 V HN 0.417 nan 8.190 nan 0.000 0.447 322 V N 0.210 120.133 119.914 0.015 0.000 2.295 322 V HA -0.273 3.847 4.120 0.000 0.000 0.246 322 V C 2.408 178.494 176.094 -0.013 0.000 1.049 322 V CA 2.292 64.594 62.300 0.005 0.000 1.024 322 V CB -0.764 31.065 31.823 0.010 0.000 0.648 322 V HN 0.597 nan 8.190 nan 0.000 0.447 323 D N 0.330 120.719 120.400 -0.019 0.000 2.116 323 D HA -0.184 4.456 4.640 0.000 0.000 0.193 323 D C 2.037 178.309 176.300 -0.047 0.000 0.998 323 D CA 1.648 55.629 54.000 -0.031 0.000 0.836 323 D CB -0.240 40.538 40.800 -0.036 0.000 0.951 323 D HN 0.382 nan 8.370 nan 0.000 0.449 324 L N -0.338 120.848 121.223 -0.061 0.000 2.141 324 L HA -0.154 4.186 4.340 0.000 0.000 0.209 324 L C 2.813 179.638 176.870 -0.075 0.000 1.094 324 L CA 0.629 55.418 54.840 -0.084 0.000 0.763 324 L CB -0.340 41.652 42.059 -0.113 0.000 0.908 324 L HN 0.224 nan 8.230 nan 0.000 0.437 325 C N -0.198 119.067 119.300 -0.059 0.000 2.440 325 C HA -0.102 4.358 4.460 0.000 0.000 0.278 325 C C 2.327 177.297 174.990 -0.033 0.000 1.295 325 C CA 0.595 59.585 59.018 -0.046 0.000 1.738 325 C CB -0.580 27.145 27.740 -0.025 0.000 1.987 325 C HN 0.433 nan 8.230 nan 0.000 0.492 326 L N -0.298 120.909 121.223 -0.028 0.000 2.728 326 L HA 0.160 4.500 4.340 0.000 0.000 0.238 326 L C 0.695 177.552 176.870 -0.021 0.000 1.143 326 L CA 0.041 54.869 54.840 -0.019 0.000 0.937 326 L CB -0.169 41.882 42.059 -0.012 0.000 1.225 326 L HN 0.086 nan 8.230 nan 0.000 0.507 327 S N 0.177 115.858 115.700 -0.031 0.000 2.632 327 S HA 0.364 4.834 4.470 0.000 0.000 0.271 327 S C -2.237 172.348 174.600 -0.025 0.000 1.260 327 S CA -1.003 57.178 58.200 -0.031 0.000 1.010 327 S CB 1.031 64.202 63.200 -0.048 0.000 0.965 327 S HN -0.094 nan 8.310 nan 0.000 0.534 328 P HA 0.075 nan 4.420 nan 0.000 0.264 328 P C -0.748 176.544 177.300 -0.013 0.000 1.183 328 P CA 0.091 63.187 63.100 -0.006 0.000 0.763 328 P CB 0.350 32.055 31.700 0.009 0.000 0.807 329 K N 1.666 122.061 120.400 -0.009 0.000 2.159 329 K HA 0.606 4.926 4.320 0.000 0.000 0.266 329 K C -0.222 176.382 176.600 0.007 0.000 0.975 329 K CA -0.384 55.895 56.287 -0.013 0.000 0.865 329 K CB 1.739 34.228 32.500 -0.017 0.000 1.087 329 K HN 0.276 nan 8.250 nan 0.000 0.446 330 S N 1.686 117.394 115.700 0.013 0.000 2.603 330 S HA 0.211 4.681 4.470 0.000 0.000 0.274 330 S C -0.342 174.295 174.600 0.062 0.000 1.168 330 S CA -0.762 57.464 58.200 0.043 0.000 0.963 330 S CB 0.370 63.608 63.200 0.063 0.000 1.078 330 S HN 0.664 nan 8.310 nan 0.000 0.477 331 N N 2.963 121.719 118.700 0.093 0.000 2.214 331 N HA 0.042 4.782 4.740 0.000 0.000 0.214 331 N C 1.291 176.931 175.510 0.217 0.000 1.132 331 N CA 0.479 53.633 53.050 0.173 0.000 0.856 331 N CB -0.022 38.591 38.487 0.210 0.000 1.020 331 N HN 0.492 nan 8.380 nan 0.000 0.509 332 S N 0.349 116.147 115.700 0.164 0.000 2.359 332 S HA -0.102 4.368 4.470 0.000 0.000 0.224 332 S C 2.057 176.810 174.600 0.255 0.000 1.035 332 S CA 1.012 59.317 58.200 0.175 0.000 1.018 332 S CB -0.740 62.556 63.200 0.159 0.000 0.876 332 S HN 0.384 nan 8.310 nan 0.000 0.448 333 A N 0.703 123.665 122.820 0.237 0.000 1.930 333 A HA 0.031 4.351 4.320 0.000 0.000 0.217 333 A C 2.072 179.736 177.584 0.134 0.000 1.175 333 A CA 1.423 53.543 52.037 0.139 0.000 0.627 333 A CB -1.196 17.838 19.000 0.057 0.000 0.815 333 A HN 0.706 nan 8.150 nan 0.000 0.443 334 Y N 0.404 120.730 120.300 0.044 0.000 2.114 334 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 334 Y C 2.262 178.174 175.900 0.020 0.000 1.143 334 Y CA 2.199 60.313 58.100 0.024 0.000 1.135 334 Y CB -0.319 38.158 38.460 0.028 0.000 0.980 334 Y HN 0.217 nan 8.280 nan 0.000 0.499 335 M N 0.097 119.598 119.600 -0.166 0.000 2.159 335 M HA -0.138 4.342 4.480 0.000 0.000 0.263 335 M C 2.453 178.681 176.300 -0.120 0.000 1.063 335 M CA 1.549 56.708 55.300 -0.236 0.000 1.110 335 M CB -1.455 31.109 32.600 -0.059 0.000 1.374 335 M HN 0.512 nan 8.290 nan 0.000 0.411 336 A N 0.460 123.280 122.820 0.001 0.000 1.902 336 A HA -0.154 4.166 4.320 0.000 0.000 0.217 336 A C 2.193 179.734 177.584 -0.071 0.000 1.181 336 A CA 1.342 53.421 52.037 0.070 0.000 0.623 336 A CB -0.844 18.278 19.000 0.202 0.000 0.818 336 A HN 0.421 nan 8.150 nan 0.000 0.443 337 L N -0.118 121.039 121.223 -0.110 0.000 2.093 337 L HA -0.119 4.221 4.340 0.000 0.000 0.208 337 L C 1.444 178.175 176.870 -0.232 0.000 1.085 337 L CA 2.340 57.075 54.840 -0.176 0.000 0.755 337 L CB -0.563 41.431 42.059 -0.108 0.000 0.904 337 L HN 0.293 nan 8.230 nan 0.000 0.435 338 D N -0.265 119.990 120.400 -0.241 0.000 2.219 338 D HA -0.068 4.572 4.640 0.000 0.000 0.205 338 D C 2.158 178.343 176.300 -0.192 0.000 0.970 338 D CA 1.217 55.076 54.000 -0.235 0.000 0.851 338 D CB 0.051 40.653 40.800 -0.329 0.000 0.943 338 D HN 0.507 nan 8.370 nan 0.000 0.488 339 A N 0.774 123.486 122.820 -0.180 0.000 1.968 339 A HA 0.067 4.387 4.320 0.000 0.000 0.217 339 A C 2.263 179.677 177.584 -0.284 0.000 1.169 339 A CA 1.618 53.594 52.037 -0.102 0.000 0.638 339 A CB -0.373 18.679 19.000 0.087 0.000 0.812 339 A HN 0.210 nan 8.150 nan 0.000 0.446 340 A N -0.403 122.002 122.820 -0.692 0.000 1.968 340 A HA 0.075 4.395 4.320 0.000 0.000 0.217 340 A C 2.086 179.448 177.584 -0.370 0.000 1.169 340 A CA 1.212 52.670 52.037 -0.965 0.000 0.638 340 A CB -0.473 17.891 19.000 -1.059 0.000 0.812 340 A HN 0.443 nan 8.150 nan 0.000 0.446 341 L N -0.838 120.234 121.223 -0.253 0.000 2.141 341 L HA -0.143 4.197 4.340 0.000 0.000 0.209 341 L C 3.019 179.833 176.870 -0.093 0.000 1.094 341 L CA 0.829 55.584 54.840 -0.142 0.000 0.763 341 L CB -0.356 41.632 42.059 -0.119 0.000 0.908 341 L HN 0.440 nan 8.230 nan 0.000 0.437 342 A N -0.189 122.577 122.820 -0.090 0.000 1.902 342 A HA -0.225 4.095 4.320 0.000 0.000 0.217 342 A C 1.884 179.461 177.584 -0.011 0.000 1.181 342 A CA 1.921 53.934 52.037 -0.040 0.000 0.623 342 A CB -0.457 18.527 19.000 -0.026 0.000 0.818 342 A HN 0.323 nan 8.150 nan 0.000 0.443 343 D N -0.087 120.316 120.400 0.004 0.000 2.144 343 D HA -0.094 4.546 4.640 0.000 0.000 0.199 343 D C 1.745 178.059 176.300 0.024 0.000 0.984 343 D CA 1.053 55.081 54.000 0.048 0.000 0.834 343 D CB -0.295 40.583 40.800 0.129 0.000 0.955 343 D HN 0.513 nan 8.370 nan 0.000 0.465 344 I N 0.291 120.858 120.570 -0.005 0.000 2.353 344 I HA -0.163 4.007 4.170 0.000 0.000 0.248 344 I C 2.343 178.455 176.117 -0.007 0.000 1.119 344 I CA 0.839 62.135 61.300 -0.007 0.000 1.417 344 I CB 0.030 38.016 38.000 -0.024 0.000 1.078 344 I HN -0.137 nan 8.210 nan 0.000 0.421 345 R N 0.495 120.987 120.500 -0.014 0.000 2.115 345 R HA -0.110 4.230 4.340 0.000 0.000 0.226 345 R C 1.655 177.953 176.300 -0.003 0.000 1.100 345 R CA 0.980 57.074 56.100 -0.012 0.000 0.980 345 R CB -0.092 30.198 30.300 -0.018 0.000 0.875 345 R HN 0.370 nan 8.270 nan 0.000 0.445 346 E N -0.580 119.621 120.200 0.003 0.000 2.502 346 E HA 0.069 4.419 4.350 0.000 0.000 0.194 346 E C 0.449 177.057 176.600 0.012 0.000 1.062 346 E CA 0.315 56.720 56.400 0.009 0.000 0.867 346 E CB 0.616 30.325 29.700 0.015 0.000 0.888 346 E HN 0.456 nan 8.360 nan 0.000 0.510 347 G N 1.995 110.801 108.800 0.011 0.000 2.225 347 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 347 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 347 G C 0.551 175.463 174.900 0.020 0.000 1.060 347 G CA 0.494 45.602 45.100 0.013 0.000 0.833 347 G HN 0.265 nan 8.290 nan 0.000 0.498 348 K N -0.270 120.148 120.400 0.030 0.000 2.374 348 K HA 0.509 4.829 4.320 0.000 0.000 0.196 348 K C 1.623 178.251 176.600 0.047 0.000 1.023 348 K CA 0.414 56.725 56.287 0.041 0.000 1.103 348 K CB 0.565 33.098 32.500 0.054 0.000 0.848 348 K HN 0.634 nan 8.250 nan 0.000 0.528 349 A N 1.286 124.131 122.820 0.040 0.000 2.425 349 A HA 0.493 4.813 4.320 0.000 0.000 0.242 349 A C 0.568 178.173 177.584 0.035 0.000 1.077 349 A CA 0.184 52.246 52.037 0.042 0.000 0.781 349 A CB 0.352 19.369 19.000 0.028 0.000 1.020 349 A HN 0.298 nan 8.150 nan 0.000 0.494 350 G N -0.207 108.615 108.800 0.038 0.000 3.140 350 G HA2 0.542 4.502 3.960 0.000 0.000 0.271 350 G HA3 0.542 4.502 3.960 0.000 0.000 0.271 350 G C -1.207 173.708 174.900 0.025 0.000 1.370 350 G CA -0.595 44.523 45.100 0.031 0.000 1.014 350 G HN 0.612 nan 8.290 nan 0.000 0.541 351 D N -0.342 120.071 120.400 0.022 0.000 2.362 351 D HA 0.281 4.921 4.640 0.000 0.000 0.242 351 D C 0.589 176.899 176.300 0.016 0.000 1.132 351 D CA -0.098 53.911 54.000 0.015 0.000 0.907 351 D CB 1.658 42.466 40.800 0.014 0.000 1.195 351 D HN 0.046 nan 8.370 nan 0.000 0.429 352 V N 4.147 124.064 119.914 0.005 0.000 2.493 352 V HA 0.054 4.174 4.120 0.000 0.000 0.292 352 V C -1.851 174.234 176.094 -0.015 0.000 1.016 352 V CA -0.968 61.327 62.300 -0.008 0.000 1.097 352 V CB 0.152 31.962 31.823 -0.022 0.000 0.947 352 V HN 0.459 nan 8.190 nan 0.000 0.479 353 P HA 0.036 nan 4.420 nan 0.000 0.265 353 P C 0.654 177.933 177.300 -0.036 0.000 1.193 353 P CA 0.016 63.115 63.100 -0.000 0.000 0.765 353 P CB 0.492 32.194 31.700 0.003 0.000 0.823 354 D N 1.397 121.836 120.400 0.066 0.000 2.158 354 D HA -0.208 4.432 4.640 0.000 0.000 0.197 354 D C 1.516 177.854 176.300 0.063 0.000 0.995 354 D CA 1.511 55.547 54.000 0.060 0.000 0.846 354 D CB -0.348 40.500 40.800 0.080 0.000 0.941 354 D HN 0.648 nan 8.370 nan 0.000 0.456 355 H N -0.098 118.989 119.070 0.028 0.000 2.563 355 H HA 0.046 4.602 4.556 0.000 0.000 0.272 355 H C 1.720 177.089 175.328 0.068 0.000 1.005 355 H CA 0.339 56.425 56.048 0.064 0.000 1.171 355 H CB -0.362 29.444 29.762 0.072 0.000 1.351 355 H HN 0.207 nan 8.280 nan 0.000 0.602 356 L N 0.288 121.292 121.223 -0.366 0.000 2.693 356 L HA 0.246 4.586 4.340 0.000 0.000 0.235 356 L C 0.790 177.556 176.870 -0.173 0.000 1.127 356 L CA -0.191 54.475 54.840 -0.289 0.000 0.914 356 L CB 0.309 42.203 42.059 -0.275 0.000 1.193 356 L HN -0.010 nan 8.230 nan 0.000 0.502 357 R N 0.768 121.199 120.500 -0.115 0.000 2.641 357 R HA 0.047 4.387 4.340 0.000 0.000 0.269 357 R C -0.180 176.083 176.300 -0.061 0.000 1.074 357 R CA -0.450 55.614 56.100 -0.061 0.000 1.133 357 R CB 0.499 30.785 30.300 -0.024 0.000 1.029 357 R HN -0.136 nan 8.270 nan 0.000 0.488 358 D N 0.803 121.200 120.400 -0.004 0.000 2.363 358 D HA -0.041 4.599 4.640 0.000 0.000 0.263 358 D C 0.837 177.149 176.300 0.021 0.000 1.258 358 D CA 0.255 54.280 54.000 0.042 0.000 0.907 358 D CB 0.780 41.699 40.800 0.197 0.000 1.107 358 D HN 0.502 nan 8.370 nan 0.000 0.495 359 S N 3.426 119.044 115.700 -0.136 0.000 2.515 359 S HA -0.139 4.331 4.470 0.000 0.000 0.231 359 S C 1.478 175.950 174.600 -0.212 0.000 0.987 359 S CA 0.445 58.538 58.200 -0.179 0.000 0.936 359 S CB -0.261 62.797 63.200 -0.236 0.000 0.766 359 S HN 0.577 nan 8.310 nan 0.000 0.528 360 H N -0.152 118.883 119.070 -0.057 0.000 2.495 360 H HA 0.220 4.776 4.556 0.000 0.000 0.287 360 H C 0.039 175.167 175.328 -0.334 0.000 1.033 360 H CA 0.729 56.649 56.048 -0.213 0.000 1.307 360 H CB -0.110 29.463 29.762 -0.315 0.000 1.401 360 H HN 0.496 nan 8.280 nan 0.000 0.555 370 G N 0.834 109.655 108.800 0.036 0.000 2.316 370 G HA2 -0.254 3.706 3.960 0.000 0.000 0.203 370 G HA3 -0.254 3.706 3.960 0.000 0.000 0.203 370 G C -0.007 174.946 174.900 0.088 0.000 0.999 370 G CA -0.067 45.050 45.100 0.028 0.000 0.649 370 G HN 0.695 nan 8.290 nan 0.000 0.489 371 V N -0.584 119.380 119.914 0.083 0.000 2.715 371 V HA 0.695 4.815 4.120 0.000 0.000 0.299 371 V C 1.577 177.743 176.094 0.121 0.000 1.054 371 V CA 0.822 63.176 62.300 0.090 0.000 1.077 371 V CB 0.886 32.740 31.823 0.052 0.000 0.972 371 V HN 2.252 nan 8.190 nan 0.000 0.484 372 G N 2.004 110.869 108.800 0.108 0.000 2.213 372 G HA2 -0.288 3.672 3.960 0.000 0.000 0.226 372 G HA3 -0.288 3.672 3.960 0.000 0.000 0.226 372 G C -0.076 174.894 174.900 0.117 0.000 0.992 372 G CA 0.213 45.355 45.100 0.070 0.000 0.632 372 G HN 1.626 nan 8.290 nan 0.000 0.511 373 Y N 3.419 123.781 120.300 0.104 0.000 2.632 373 Y HA 0.473 5.023 4.550 0.000 0.000 0.329 373 Y C 0.603 176.589 175.900 0.143 0.000 1.174 373 Y CA 0.187 58.374 58.100 0.145 0.000 1.469 373 Y CB 0.503 39.042 38.460 0.131 0.000 1.242 373 Y HN 0.337 nan 8.280 nan 0.000 0.540 374 Q N 6.382 125.819 119.800 -0.605 0.000 2.307 374 Q HA 0.111 4.451 4.340 0.000 0.000 0.262 374 Q C -1.573 173.989 176.000 -0.730 0.000 0.961 374 Q CA -0.910 54.635 55.803 -0.431 0.000 0.882 374 Q CB 2.009 30.597 28.738 -0.250 0.000 1.264 374 Q HN 0.753 nan 8.270 nan 0.000 0.446 375 Y N 4.742 124.812 120.300 -0.383 0.000 2.477 375 Y HA 0.212 4.762 4.550 0.000 0.000 0.349 375 Y C -1.950 173.930 175.900 -0.034 0.000 0.977 375 Y CA -2.389 55.552 58.100 -0.264 0.000 1.214 375 Y CB 1.014 39.334 38.460 -0.234 0.000 1.124 375 Y HN 0.507 nan 8.280 nan 0.000 0.521 376 P HA -0.235 nan 4.420 nan 0.000 0.216 376 P C 1.195 178.384 177.300 -0.185 0.000 1.150 376 P CA 1.883 64.848 63.100 -0.226 0.000 0.843 376 P CB 0.171 31.646 31.700 -0.374 0.000 0.787 377 H N -1.999 116.808 119.070 -0.438 0.000 2.518 377 H HA -0.092 4.464 4.556 0.000 0.000 0.292 377 H C 1.634 176.938 175.328 -0.040 0.000 1.068 377 H CA 1.172 57.049 56.048 -0.284 0.000 1.275 377 H CB -0.877 28.616 29.762 -0.450 0.000 1.375 377 H HN 0.497 nan 8.280 nan 0.000 0.563 378 H N -1.365 117.754 119.070 0.081 0.000 2.548 378 H HA 0.059 4.615 4.556 0.000 0.000 0.268 378 H C 0.039 175.172 175.328 -0.326 0.000 0.975 378 H CA -0.385 55.590 56.048 -0.121 0.000 1.195 378 H CB 0.298 29.898 29.762 -0.271 0.000 1.397 378 H HN 0.063 nan 8.280 nan 0.000 0.572 379 F N 0.262 120.261 119.950 0.082 0.000 2.509 379 F HA 0.141 4.668 4.527 0.000 0.000 0.334 379 F C 0.458 176.270 175.800 0.020 0.000 1.060 379 F CA -1.436 56.577 58.000 0.021 0.000 0.997 379 F CB 0.791 39.764 39.000 -0.046 0.000 1.271 379 F HN -0.100 nan 8.300 nan 0.000 0.488 380 D N 0.906 121.428 120.400 0.202 0.000 2.455 380 D HA 0.033 4.673 4.640 0.000 0.000 0.241 380 D C 0.155 176.510 176.300 0.091 0.000 1.138 380 D CA 0.839 54.898 54.000 0.099 0.000 0.877 380 D CB 0.479 41.301 40.800 0.036 0.000 1.187 380 D HN 0.468 nan 8.370 nan 0.000 0.451 381 Q N 2.303 122.158 119.800 0.091 0.000 2.406 381 Q HA -0.308 4.032 4.340 0.000 0.000 0.236 381 Q C 0.611 176.728 176.000 0.195 0.000 0.799 381 Q CA 1.056 56.938 55.803 0.131 0.000 1.286 381 Q CB -2.456 26.336 28.738 0.090 0.000 1.615 381 Q HN 1.138 nan 8.270 nan 0.000 0.621 382 A N -1.675 121.251 122.820 0.178 0.000 2.704 382 A HA -0.108 4.213 4.320 0.000 0.000 0.299 382 A C -0.210 177.476 177.584 0.169 0.000 1.507 382 A CA 1.881 54.005 52.037 0.147 0.000 0.776 382 A CB -2.147 16.931 19.000 0.130 0.000 1.027 382 A HN 0.609 nan 8.150 nan 0.000 0.475 383 W N -1.193 120.099 121.300 -0.013 0.000 3.022 383 W HA 0.592 5.252 4.660 0.000 0.000 0.335 383 W C -1.214 175.185 176.519 -0.200 0.000 1.133 383 W CA -0.333 56.983 57.345 -0.049 0.000 1.219 383 W CB 1.591 31.097 29.460 0.077 0.000 1.409 383 W HN 0.719 nan 8.180 nan 0.000 0.507 384 V N 6.568 125.714 119.914 -1.279 0.000 2.841 384 V HA 0.394 4.514 4.120 0.000 0.000 0.310 384 V C -0.894 174.099 176.094 -1.834 0.000 1.090 384 V CA -0.933 60.452 62.300 -1.525 0.000 0.930 384 V CB 1.910 32.857 31.823 -1.461 0.000 1.014 384 V HN 0.559 nan 8.190 nan 0.000 0.425 385 N N 5.089 122.902 118.700 -1.479 0.000 2.427 385 N HA 0.221 4.961 4.740 0.000 0.000 0.269 385 N C -0.667 174.514 175.510 -0.548 0.000 1.235 385 N CA 0.595 53.164 53.050 -0.802 0.000 0.934 385 N CB 0.605 38.899 38.487 -0.322 0.000 1.121 385 N HN 0.850 nan 8.380 nan 0.000 0.480 386 Q N 1.928 121.462 119.800 -0.443 0.000 2.386 386 Q HA 0.140 4.480 4.340 0.000 0.000 0.274 386 Q C -1.531 174.172 176.000 -0.495 0.000 1.011 386 Q CA -0.688 54.814 55.803 -0.501 0.000 0.867 386 Q CB 1.575 29.921 28.738 -0.653 0.000 1.409 386 Q HN 0.543 nan 8.270 nan 0.000 0.395 387 Q N 2.243 121.839 119.800 -0.340 0.000 2.304 387 Q HA 0.121 4.461 4.340 0.000 0.000 0.260 387 Q C -0.911 174.946 176.000 -0.239 0.000 0.965 387 Q CA 0.445 56.154 55.803 -0.157 0.000 0.898 387 Q CB 0.540 29.267 28.738 -0.018 0.000 1.196 387 Q HN 0.793 nan 8.270 nan 0.000 0.402 388 Y N 2.242 122.618 120.300 0.128 0.000 2.652 388 Y HA 0.201 4.751 4.550 0.000 0.000 0.275 388 Y C 0.251 176.189 175.900 0.063 0.000 1.133 388 Y CA -0.293 57.857 58.100 0.084 0.000 1.246 388 Y CB 0.593 39.102 38.460 0.081 0.000 1.334 388 Y HN 0.450 nan 8.280 nan 0.000 0.493 389 L N 3.097 124.451 121.223 0.218 0.000 2.456 389 L HA 0.138 4.478 4.340 0.000 0.000 0.272 389 L C -2.111 174.823 176.870 0.107 0.000 1.189 389 L CA -1.756 53.174 54.840 0.149 0.000 0.846 389 L CB 0.124 42.259 42.059 0.127 0.000 1.111 389 L HN -0.113 nan 8.230 nan 0.000 0.475 390 P HA -0.036 nan 4.420 nan 0.000 0.269 390 P C -0.067 177.269 177.300 0.060 0.000 1.217 390 P CA -0.171 62.969 63.100 0.066 0.000 0.783 390 P CB 0.510 32.245 31.700 0.059 0.000 0.898 391 D N 1.169 121.600 120.400 0.051 0.000 2.104 391 D HA -0.162 4.478 4.640 0.000 0.000 0.194 391 D C 1.511 177.833 176.300 0.036 0.000 0.994 391 D CA 1.559 55.583 54.000 0.041 0.000 0.830 391 D CB -0.168 40.652 40.800 0.034 0.000 0.959 391 D HN 0.452 nan 8.370 nan 0.000 0.452 392 K N -0.094 120.328 120.400 0.036 0.000 2.211 392 K HA -0.083 4.237 4.320 0.000 0.000 0.204 392 K C 1.288 177.912 176.600 0.039 0.000 1.047 392 K CA 0.658 56.966 56.287 0.035 0.000 0.935 392 K CB 0.053 32.574 32.500 0.035 0.000 0.728 392 K HN 0.175 nan 8.250 nan 0.000 0.452 393 L N 0.830 122.082 121.223 0.049 0.000 3.066 393 L HA 0.128 4.468 4.340 0.000 0.000 0.265 393 L C 1.385 178.275 176.870 0.034 0.000 1.232 393 L CA -0.305 54.565 54.840 0.051 0.000 1.031 393 L CB 0.428 42.541 42.059 0.091 0.000 1.379 393 L HN 0.026 nan 8.230 nan 0.000 0.563 394 K N -0.998 119.421 120.400 0.032 0.000 2.280 394 K HA -0.068 4.252 4.320 0.000 0.000 0.202 394 K C 0.685 177.292 176.600 0.012 0.000 1.047 394 K CA 1.193 57.498 56.287 0.031 0.000 0.942 394 K CB -0.029 32.489 32.500 0.030 0.000 0.739 394 K HN 0.283 nan 8.250 nan 0.000 0.457 395 N N 1.003 119.700 118.700 -0.005 0.000 2.236 395 N HA 0.103 4.843 4.740 0.000 0.000 0.196 395 N C -0.120 175.350 175.510 -0.066 0.000 1.114 395 N CA 0.291 53.328 53.050 -0.021 0.000 0.859 395 N CB 0.675 39.154 38.487 -0.012 0.000 0.982 395 N HN 0.274 nan 8.380 nan 0.000 0.493 396 A N 0.932 123.684 122.820 -0.113 0.000 2.511 396 A HA 0.147 4.467 4.320 0.000 0.000 0.242 396 A C 0.183 177.532 177.584 -0.390 0.000 1.069 396 A CA 0.387 52.242 52.037 -0.304 0.000 0.763 396 A CB 0.255 19.020 19.000 -0.392 0.000 1.001 396 A HN 0.213 nan 8.150 nan 0.000 0.498 397 Q N 0.737 120.260 119.800 -0.461 0.000 2.285 397 Q HA 0.491 4.831 4.340 0.000 0.000 0.269 397 Q C -1.157 174.656 176.000 -0.311 0.000 1.030 397 Q CA -0.459 55.169 55.803 -0.291 0.000 0.788 397 Q CB 1.645 30.352 28.738 -0.052 0.000 1.266 397 Q HN 0.835 nan 8.270 nan 0.000 0.438 398 Y N 0.054 120.418 120.300 0.108 0.000 2.664 398 Y HA 0.116 4.667 4.550 0.000 0.000 0.278 398 Y C -0.004 175.949 175.900 0.087 0.000 1.130 398 Y CA -0.229 57.918 58.100 0.078 0.000 1.260 398 Y CB 0.372 38.874 38.460 0.070 0.000 1.369 398 Y HN 0.586 nan 8.280 nan 0.000 0.499 399 Y N 4.631 124.982 120.300 0.085 0.000 2.383 399 Y HA 0.342 4.893 4.550 0.000 0.000 0.344 399 Y C -0.376 175.377 175.900 -0.246 0.000 0.986 399 Y CA -1.409 56.628 58.100 -0.105 0.000 1.175 399 Y CB 0.254 38.593 38.460 -0.203 0.000 1.152 399 Y HN 0.155 nan 8.280 nan 0.000 0.511 400 Q N 8.352 127.789 119.800 -0.605 0.000 2.425 400 Q HA 0.412 4.752 4.340 0.000 0.000 0.254 400 Q C -2.869 172.600 176.000 -0.884 0.000 1.032 400 Q CA -2.330 53.103 55.803 -0.617 0.000 0.798 400 Q CB 1.536 30.146 28.738 -0.213 0.000 1.210 400 Q HN 0.455 nan 8.270 nan 0.000 0.491 401 P HA -0.000 nan 4.420 nan 0.000 0.266 401 P C -0.617 176.504 177.300 -0.299 0.000 1.195 401 P CA 0.197 62.791 63.100 -0.844 0.000 0.768 401 P CB 1.009 32.325 31.700 -0.640 0.000 0.838 402 K N 1.487 121.804 120.400 -0.138 0.000 2.185 402 K HA 0.279 4.599 4.320 0.000 0.000 0.240 402 K C 0.035 176.635 176.600 0.001 0.000 0.983 402 K CA -0.529 55.731 56.287 -0.044 0.000 0.873 402 K CB 0.944 33.436 32.500 -0.014 0.000 1.118 402 K HN 0.404 nan 8.250 nan 0.000 0.441 403 D N -1.171 119.236 120.400 0.011 0.000 2.623 403 D HA -0.043 4.597 4.640 0.000 0.000 0.252 403 D C 0.871 177.185 176.300 0.023 0.000 1.294 403 D CA -0.237 53.777 54.000 0.023 0.000 0.824 403 D CB 0.115 40.929 40.800 0.023 0.000 1.070 403 D HN 0.528 nan 8.370 nan 0.000 0.487 404 T N -3.225 111.344 114.554 0.024 0.000 2.995 404 T HA 0.217 4.567 4.350 0.000 0.000 0.269 404 T C 1.085 175.801 174.700 0.027 0.000 1.091 404 T CA 0.569 62.681 62.100 0.021 0.000 1.128 404 T CB 0.028 68.907 68.868 0.017 0.000 0.891 404 T HN 0.246 nan 8.240 nan 0.000 0.492 405 G N -0.549 108.276 108.800 0.042 0.000 2.619 405 G HA2 0.500 4.460 3.960 0.000 0.000 0.296 405 G HA3 0.500 4.460 3.960 0.000 0.000 0.296 405 G C 0.101 175.043 174.900 0.069 0.000 1.334 405 G CA -0.921 44.211 45.100 0.053 0.000 0.934 405 G HN 0.008 nan 8.290 nan 0.000 0.476 406 K N -0.266 120.176 120.400 0.070 0.000 2.147 406 K HA -0.132 4.188 4.320 0.000 0.000 0.205 406 K C 1.672 178.316 176.600 0.074 0.000 1.049 406 K CA 1.207 57.530 56.287 0.061 0.000 0.936 406 K CB -0.095 32.437 32.500 0.053 0.000 0.722 406 K HN 0.553 nan 8.250 nan 0.000 0.446 407 Y N 1.716 122.023 120.300 0.011 0.000 2.163 407 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 407 Y C 2.266 178.178 175.900 0.020 0.000 1.136 407 Y CA 1.585 59.694 58.100 0.013 0.000 1.147 407 Y CB 0.170 38.636 38.460 0.010 0.000 0.987 407 Y HN 0.058 nan 8.280 nan 0.000 0.509 408 E N -0.524 119.795 120.200 0.198 0.000 2.358 408 E HA -0.180 4.170 4.350 0.000 0.000 0.195 408 E C 1.927 178.554 176.600 0.046 0.000 1.010 408 E CA 0.458 56.938 56.400 0.133 0.000 0.856 408 E CB 0.078 29.873 29.700 0.158 0.000 0.795 408 E HN 0.647 nan 8.360 nan 0.000 0.504 409 Q N -0.109 119.707 119.800 0.027 0.000 2.050 409 Q HA -0.153 4.188 4.340 0.000 0.000 0.202 409 Q C 2.195 178.182 176.000 -0.022 0.000 0.980 409 Q CA 1.476 57.285 55.803 0.009 0.000 0.840 409 Q CB -0.116 28.629 28.738 0.011 0.000 0.898 409 Q HN 0.263 nan 8.270 nan 0.000 0.424 410 A N 0.862 123.637 122.820 -0.074 0.000 1.902 410 A HA -0.152 4.168 4.320 0.000 0.000 0.217 410 A C 2.059 179.570 177.584 -0.121 0.000 1.181 410 A CA 1.063 53.030 52.037 -0.117 0.000 0.623 410 A CB -0.664 18.221 19.000 -0.193 0.000 0.818 410 A HN 0.283 nan 8.150 nan 0.000 0.443 411 L N -0.852 120.291 121.223 -0.132 0.000 2.083 411 L HA -0.124 4.216 4.340 0.000 0.000 0.209 411 L C 2.821 179.690 176.870 -0.002 0.000 1.083 411 L CA 1.137 55.937 54.840 -0.068 0.000 0.752 411 L CB -0.942 41.110 42.059 -0.012 0.000 0.899 411 L HN 0.510 nan 8.230 nan 0.000 0.433 412 G N -0.740 108.059 108.800 -0.003 0.000 2.418 412 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 412 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 412 G C 1.508 176.408 174.900 -0.001 0.000 1.158 412 G CA 0.320 45.400 45.100 -0.033 0.000 0.771 412 G HN 0.365 nan 8.290 nan 0.000 0.545 413 Q N -0.719 119.093 119.800 0.019 0.000 2.119 413 Q HA -0.110 4.230 4.340 0.000 0.000 0.201 413 Q C 2.574 178.527 176.000 -0.080 0.000 0.972 413 Q CA 1.428 57.239 55.803 0.015 0.000 0.847 413 Q CB -0.109 28.619 28.738 -0.017 0.000 0.903 413 Q HN 0.491 nan 8.270 nan 0.000 0.433 414 Q N -0.195 119.538 119.800 -0.111 0.000 2.079 414 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 414 Q C 1.616 177.481 176.000 -0.225 0.000 0.974 414 Q CA 1.470 57.155 55.803 -0.197 0.000 0.840 414 Q CB -0.396 28.260 28.738 -0.136 0.000 0.898 414 Q HN 0.490 nan 8.270 nan 0.000 0.430 415 Y N -0.421 119.722 120.300 -0.261 0.000 2.128 415 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 415 Y C 1.570 177.268 175.900 -0.337 0.000 1.154 415 Y CA 2.142 60.063 58.100 -0.298 0.000 1.149 415 Y CB -0.433 37.824 38.460 -0.338 0.000 0.976 415 Y HN 0.267 nan 8.280 nan 0.000 0.505 416 Y N -0.650 119.570 120.300 -0.133 0.000 2.395 416 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 416 Y C 2.746 178.426 175.900 -0.367 0.000 1.123 416 Y CA 0.900 58.859 58.100 -0.234 0.000 1.227 416 Y CB -0.254 38.150 38.460 -0.093 0.000 1.012 416 Y HN 0.008 nan 8.280 nan 0.000 0.552 417 R N 0.919 121.213 120.500 -0.343 0.000 2.081 417 R HA -0.178 4.162 4.340 0.000 0.000 0.235 417 R C 1.863 177.497 176.300 -1.110 0.000 1.131 417 R CA 1.716 57.383 56.100 -0.722 0.000 0.960 417 R CB -0.396 29.400 30.300 -0.840 0.000 0.856 417 R HN 0.359 nan 8.270 nan 0.000 0.436 418 I N 0.859 120.875 120.570 -0.922 0.000 2.315 418 I HA -0.236 3.934 4.170 0.000 0.000 0.248 418 I C 2.180 178.068 176.117 -0.382 0.000 1.117 418 I CA 1.007 61.842 61.300 -0.775 0.000 1.404 418 I CB -0.143 37.526 38.000 -0.551 0.000 1.071 418 I HN 0.068 nan 8.210 nan 0.000 0.419 419 K N 0.886 121.080 120.400 -0.342 0.000 2.057 419 K HA -0.185 4.136 4.320 0.000 0.000 0.207 419 K C 1.933 178.475 176.600 -0.097 0.000 1.049 419 K CA 1.501 57.681 56.287 -0.178 0.000 0.931 419 K CB -0.298 32.114 32.500 -0.146 0.000 0.714 419 K HN 0.449 nan 8.250 nan 0.000 0.440 420 E N -0.557 119.549 120.200 -0.156 0.000 2.106 420 E HA -0.156 4.194 4.350 0.000 0.000 0.192 420 E C 1.903 178.532 176.600 0.049 0.000 0.984 420 E CA 0.671 57.022 56.400 -0.081 0.000 0.806 420 E CB -0.052 29.567 29.700 -0.135 0.000 0.750 420 E HN 0.336 nan 8.360 nan 0.000 0.458 421 W N 1.398 122.598 121.300 -0.168 0.000 2.374 421 W HA -0.072 4.588 4.660 0.000 0.000 0.288 421 W C 1.651 178.190 176.519 0.034 0.000 1.218 421 W CA 0.692 57.940 57.345 -0.162 0.000 1.245 421 W CB -0.382 28.739 29.460 -0.565 0.000 1.126 421 W HN 0.002 nan 8.180 nan 0.000 0.545 422 K N -0.092 120.474 120.400 0.276 0.000 2.525 422 K HA -0.024 4.296 4.320 0.000 0.000 0.192 422 K C 0.383 177.075 176.600 0.153 0.000 1.029 422 K CA 0.509 56.961 56.287 0.275 0.000 1.029 422 K CB 0.104 32.746 32.500 0.238 0.000 0.814 422 K HN 0.175 nan 8.250 nan 0.000 0.503 423 E N 0.000 120.272 120.200 0.120 0.000 2.725 423 E HA 0.000 4.350 4.350 0.000 0.000 0.291 423 E CA 0.000 56.444 56.400 0.074 0.000 0.976 423 E CB 0.000 29.727 29.700 0.045 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440