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 3pce_1_Q DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.297 177.300 -0.005 0.000 1.155 301 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.308 122.507 122.820 -0.007 0.000 2.366 302 A HA 0.633 4.954 4.320 0.002 0.000 0.249 302 A C 0.308 177.893 177.584 0.002 0.000 1.084 302 A CA 0.761 52.795 52.037 -0.004 0.000 0.794 302 A CB -0.152 18.845 19.000 -0.005 0.000 1.034 302 A HN 1.042 nan 8.150 nan 0.000 0.491 303 Q N 0.294 120.098 119.800 0.006 0.000 2.397 303 Q HA 0.517 4.858 4.340 0.002 0.000 0.275 303 Q C -0.926 175.081 176.000 0.012 0.000 1.090 303 Q CA -0.325 55.481 55.803 0.006 0.000 0.809 303 Q CB 1.255 29.992 28.738 -0.002 0.000 1.362 303 Q HN 0.881 nan 8.270 nan 0.000 0.431 304 D N 0.657 121.064 120.400 0.010 0.000 2.455 304 D HA 0.149 4.790 4.640 0.002 0.000 0.234 304 D C 0.355 176.649 176.300 -0.010 0.000 1.224 304 D CA 0.460 54.467 54.000 0.013 0.000 0.999 304 D CB 0.073 40.880 40.800 0.013 0.000 1.072 304 D HN 0.650 nan 8.370 nan 0.000 0.514 305 N N 0.514 119.202 118.700 -0.020 0.000 2.193 305 N HA 0.110 4.851 4.740 0.002 0.000 0.210 305 N C -0.262 175.188 175.510 -0.100 0.000 1.215 305 N CA -0.478 52.541 53.050 -0.053 0.000 0.901 305 N CB 0.813 39.273 38.487 -0.045 0.000 1.060 305 N HN 0.009 nan 8.380 nan 0.000 0.508 306 S N -0.177 115.453 115.700 -0.116 0.000 2.638 306 S HA 0.605 5.076 4.470 0.002 0.000 0.302 306 S C -0.914 173.512 174.600 -0.290 0.000 1.096 306 S CA -0.819 57.223 58.200 -0.263 0.000 0.953 306 S CB 1.562 64.540 63.200 -0.369 0.000 1.107 306 S HN 0.065 nan 8.310 nan 0.000 0.503 307 R N 0.736 120.968 120.500 -0.447 0.000 2.750 307 R HA 0.536 4.877 4.340 0.002 0.000 0.281 307 R C -1.727 174.250 176.300 -0.539 0.000 0.972 307 R CA -0.475 55.440 56.100 -0.309 0.000 0.912 307 R CB 1.049 31.246 30.300 -0.171 0.000 1.187 307 R HN 0.513 nan 8.270 nan 0.000 0.464 308 F N 0.461 120.428 119.950 0.028 0.000 2.458 308 F HA 0.316 4.843 4.527 0.001 0.000 0.336 308 F C 0.606 176.432 175.800 0.043 0.000 1.114 308 F CA -1.048 56.980 58.000 0.047 0.000 0.987 308 F CB 1.532 40.555 39.000 0.039 0.000 1.130 308 F HN 0.021 nan 8.300 nan 0.000 0.458 309 V N 4.929 124.964 119.914 0.202 0.000 2.644 309 V HA -0.099 4.022 4.120 0.002 0.000 0.305 309 V C 0.633 176.790 176.094 0.106 0.000 1.053 309 V CA -0.228 62.133 62.300 0.103 0.000 1.186 309 V CB -0.361 31.469 31.823 0.010 0.000 0.895 309 V HN 0.343 nan 8.190 nan 0.000 0.490 310 I N 5.327 125.943 120.570 0.076 0.000 2.683 310 I HA 0.089 4.260 4.170 0.002 0.000 0.286 310 I C 1.140 177.297 176.117 0.067 0.000 1.175 310 I CA 0.351 61.694 61.300 0.072 0.000 1.429 310 I CB -0.333 37.701 38.000 0.057 0.000 1.371 310 I HN 0.648 nan 8.210 nan 0.000 0.569 311 R N 3.429 123.980 120.500 0.085 0.000 2.679 311 R HA 0.009 4.350 4.340 0.002 0.000 0.268 311 R C -0.073 176.306 176.300 0.131 0.000 1.044 311 R CA -0.299 55.877 56.100 0.126 0.000 1.105 311 R CB 0.359 30.743 30.300 0.141 0.000 0.989 311 R HN 0.467 nan 8.270 nan 0.000 0.447 312 D N 1.931 122.433 120.400 0.170 0.000 2.456 312 D HA 0.072 4.713 4.640 0.002 0.000 0.219 312 D C 0.367 176.839 176.300 0.285 0.000 1.126 312 D CA -0.188 53.908 54.000 0.160 0.000 0.890 312 D CB 0.571 41.413 40.800 0.069 0.000 1.025 312 D HN 0.324 nan 8.370 nan 0.000 0.511 313 R N 2.371 122.998 120.500 0.211 0.000 2.339 313 R HA 0.067 4.408 4.340 0.002 0.000 0.199 313 R C 0.762 177.175 176.300 0.189 0.000 1.018 313 R CA 0.243 56.467 56.100 0.206 0.000 1.036 313 R CB 0.247 30.620 30.300 0.123 0.000 0.899 313 R HN 0.289 nan 8.270 nan 0.000 0.473 314 N N -0.799 118.017 118.700 0.193 0.000 2.254 314 N HA -0.069 4.672 4.740 0.002 0.000 0.190 314 N C 0.652 176.289 175.510 0.211 0.000 1.107 314 N CA 0.323 53.471 53.050 0.163 0.000 0.869 314 N CB 0.270 38.835 38.487 0.130 0.000 0.983 314 N HN 0.390 nan 8.380 nan 0.000 0.487 315 W N 1.392 122.705 121.300 0.021 0.000 2.580 315 W HA 0.060 4.720 4.660 -0.000 0.000 0.287 315 W C 0.251 176.727 176.519 -0.070 0.000 1.175 315 W CA 0.586 57.899 57.345 -0.053 0.000 1.409 315 W CB -0.113 29.277 29.460 -0.117 0.000 1.101 315 W HN -0.035 nan 8.180 nan 0.000 0.558 316 H N 1.640 120.809 119.070 0.165 0.000 2.679 316 H HA 0.121 4.678 4.556 0.003 0.000 0.369 316 H C -1.766 173.568 175.328 0.009 0.000 1.178 316 H CA -0.848 55.233 56.048 0.054 0.000 1.419 316 H CB 0.203 30.031 29.762 0.109 0.000 1.458 316 H HN -0.143 nan 8.280 nan 0.000 0.605 317 P HA 0.016 nan 4.420 nan 0.000 0.269 317 P C 0.068 177.427 177.300 0.099 0.000 1.209 317 P CA -0.254 62.894 63.100 0.079 0.000 0.776 317 P CB 1.171 32.916 31.700 0.075 0.000 0.876 318 K N 1.185 121.630 120.400 0.076 0.000 2.117 318 K HA 0.344 4.665 4.320 0.002 0.000 0.240 318 K C 1.503 178.143 176.600 0.067 0.000 1.031 318 K CA -0.435 55.894 56.287 0.069 0.000 0.909 318 K CB 0.222 32.756 32.500 0.056 0.000 1.097 318 K HN 0.414 nan 8.250 nan 0.000 0.492 319 A N 0.691 123.542 122.820 0.051 0.000 1.854 319 A HA -0.082 4.239 4.320 0.002 0.000 0.214 319 A C 0.805 178.412 177.584 0.037 0.000 1.192 319 A CA 0.972 53.034 52.037 0.042 0.000 0.611 319 A CB -0.248 18.767 19.000 0.025 0.000 0.832 319 A HN 0.407 nan 8.150 nan 0.000 0.442 320 L N 2.119 123.361 121.223 0.032 0.000 2.268 320 L HA 0.437 4.778 4.340 0.002 0.000 0.289 320 L C -0.201 176.694 176.870 0.043 0.000 1.064 320 L CA 0.744 55.599 54.840 0.025 0.000 0.824 320 L CB 0.556 42.624 42.059 0.015 0.000 1.202 320 L HN 0.266 nan 8.230 nan 0.000 0.433 321 T N 2.801 117.392 114.554 0.061 0.000 3.209 321 T HA 0.379 4.730 4.350 0.002 0.000 0.366 321 T C -1.947 172.812 174.700 0.097 0.000 1.293 321 T CA -1.404 60.748 62.100 0.087 0.000 1.417 321 T CB 0.800 69.745 68.868 0.128 0.000 1.013 321 T HN 0.380 nan 8.240 nan 0.000 0.572 322 P HA -0.144 nan 4.420 nan 0.000 0.218 322 P C 0.956 178.295 177.300 0.064 0.000 1.147 322 P CA 1.156 64.282 63.100 0.043 0.000 0.827 322 P CB 0.150 31.863 31.700 0.022 0.000 0.778 323 D N -2.324 118.128 120.400 0.087 0.000 2.218 323 D HA -0.143 4.498 4.640 0.002 0.000 0.204 323 D C 0.566 176.977 176.300 0.184 0.000 0.976 323 D CA 0.892 54.948 54.000 0.093 0.000 0.853 323 D CB -0.681 40.160 40.800 0.067 0.000 0.939 323 D HN 0.221 nan 8.370 nan 0.000 0.481 324 Y N 2.385 122.725 120.300 0.067 0.000 2.650 324 Y HA 0.170 4.722 4.550 0.002 0.000 0.343 324 Y C 1.050 177.006 175.900 0.093 0.000 1.078 324 Y CA -1.040 57.143 58.100 0.138 0.000 1.356 324 Y CB -0.257 38.290 38.460 0.145 0.000 1.204 324 Y HN -0.240 nan 8.280 nan 0.000 0.508 325 K N 1.579 122.057 120.400 0.130 0.000 2.059 325 K HA -0.196 4.125 4.320 0.002 0.000 0.212 325 K C 1.690 178.210 176.600 -0.133 0.000 1.050 325 K CA 2.382 58.657 56.287 -0.019 0.000 0.927 325 K CB -0.134 32.356 32.500 -0.016 0.000 0.714 325 K HN 0.541 nan 8.250 nan 0.000 0.447 326 T N 0.749 115.161 114.554 -0.237 0.000 2.897 326 T HA -0.156 4.195 4.350 0.002 0.000 0.271 326 T C 1.988 176.492 174.700 -0.327 0.000 1.084 326 T CA 1.568 63.506 62.100 -0.269 0.000 1.123 326 T CB -0.310 68.410 68.868 -0.246 0.000 0.865 326 T HN 0.429 nan 8.240 nan 0.000 0.496 327 S N 0.964 116.385 115.700 -0.466 0.000 2.447 327 S HA -0.025 4.447 4.470 0.002 0.000 0.233 327 S C 1.975 176.499 174.600 -0.128 0.000 1.006 327 S CA 0.455 58.486 58.200 -0.282 0.000 0.957 327 S CB -0.673 62.384 63.200 -0.237 0.000 0.773 327 S HN 0.515 nan 8.310 nan 0.000 0.507 328 I N 2.063 122.570 120.570 -0.104 0.000 2.127 328 I HA -0.136 4.035 4.170 0.002 0.000 0.241 328 I C 2.941 179.029 176.117 -0.048 0.000 1.075 328 I CA 1.531 62.798 61.300 -0.056 0.000 1.334 328 I CB -0.478 37.497 38.000 -0.041 0.000 1.040 328 I HN 0.471 nan 8.210 nan 0.000 0.405 329 A N 0.014 122.800 122.820 -0.057 0.000 2.169 329 A HA 0.056 4.378 4.320 0.002 0.000 0.212 329 A C 1.869 179.427 177.584 -0.043 0.000 1.153 329 A CA 0.492 52.503 52.037 -0.043 0.000 0.756 329 A CB -0.238 18.739 19.000 -0.039 0.000 0.813 329 A HN 0.338 nan 8.150 nan 0.000 0.471 330 R N 0.519 120.984 120.500 -0.059 0.000 2.633 330 R HA 0.157 4.498 4.340 0.002 0.000 0.348 330 R C -0.527 175.751 176.300 -0.036 0.000 1.100 330 R CA 0.387 56.458 56.100 -0.049 0.000 1.068 330 R CB 0.363 30.625 30.300 -0.063 0.000 1.351 330 R HN 0.467 nan 8.270 nan 0.000 0.575 331 S N 0.682 116.365 115.700 -0.028 0.000 2.473 331 S HA 0.527 4.998 4.470 0.002 0.000 0.307 331 S C -2.357 172.239 174.600 -0.007 0.000 1.094 331 S CA -1.679 56.513 58.200 -0.013 0.000 1.070 331 S CB 1.965 65.159 63.200 -0.010 0.000 1.019 331 S HN -0.065 nan 8.310 nan 0.000 0.480 332 P HA 0.305 nan 4.420 nan 0.000 0.269 332 P C 0.125 177.426 177.300 0.003 0.000 1.209 332 P CA -0.520 62.581 63.100 0.000 0.000 0.776 332 P CB 0.649 32.351 31.700 0.003 0.000 0.876 333 R N 0.216 120.718 120.500 0.002 0.000 2.237 333 R HA 0.131 4.472 4.340 0.002 0.000 0.195 333 R C 0.807 177.111 176.300 0.006 0.000 0.956 333 R CA 0.410 56.513 56.100 0.004 0.000 1.029 333 R CB 0.150 30.451 30.300 0.001 0.000 0.972 333 R HN 0.575 nan 8.270 nan 0.000 0.493 334 Q N 0.358 120.161 119.800 0.006 0.000 2.260 334 Q HA 0.429 4.770 4.340 0.002 0.000 0.238 334 Q C -0.316 175.690 176.000 0.010 0.000 0.948 334 Q CA -0.301 55.506 55.803 0.007 0.000 0.895 334 Q CB 1.433 30.174 28.738 0.006 0.000 1.218 334 Q HN 0.070 nan 8.270 nan 0.000 0.470 335 A N 1.750 124.577 122.820 0.011 0.000 2.366 335 A HA 0.370 4.691 4.320 0.002 0.000 0.249 335 A C 0.047 177.639 177.584 0.013 0.000 1.084 335 A CA -0.435 51.611 52.037 0.014 0.000 0.794 335 A CB 0.137 19.146 19.000 0.015 0.000 1.034 335 A HN 0.670 nan 8.150 nan 0.000 0.491 336 L N 1.197 122.429 121.223 0.015 0.000 2.461 336 L HA 0.204 4.545 4.340 0.002 0.000 0.272 336 L C -0.232 176.647 176.870 0.015 0.000 1.197 336 L CA -0.433 54.415 54.840 0.014 0.000 0.836 336 L CB 0.548 42.617 42.059 0.015 0.000 1.105 336 L HN 0.387 nan 8.230 nan 0.000 0.477 337 V N 2.047 121.969 119.914 0.014 0.000 2.383 337 V HA 0.148 4.269 4.120 0.002 0.000 0.275 337 V C 0.336 176.440 176.094 0.017 0.000 1.036 337 V CA -0.349 61.960 62.300 0.015 0.000 0.889 337 V CB 1.357 33.188 31.823 0.013 0.000 0.985 337 V HN 0.799 nan 8.190 nan 0.000 0.459 338 S N 6.511 122.223 115.700 0.020 0.000 2.545 338 S HA 0.666 5.137 4.470 0.002 0.000 0.275 338 S C -0.145 174.469 174.600 0.023 0.000 1.299 338 S CA -0.327 57.887 58.200 0.023 0.000 1.048 338 S CB 0.506 63.722 63.200 0.026 0.000 0.938 338 S HN 0.679 nan 8.310 nan 0.000 0.496 339 I N 0.017 120.602 120.570 0.025 0.000 2.828 339 I HA 0.670 4.841 4.170 0.002 0.000 0.302 339 I C -2.617 173.520 176.117 0.032 0.000 1.101 339 I CA -2.696 58.619 61.300 0.026 0.000 1.031 339 I CB 1.427 39.441 38.000 0.022 0.000 1.231 339 I HN 0.326 nan 8.210 nan 0.000 0.427 340 P HA 0.209 nan 4.420 nan 0.000 0.271 340 P C -1.120 176.205 177.300 0.041 0.000 1.218 340 P CA -0.163 62.959 63.100 0.037 0.000 0.780 340 P CB 0.685 32.405 31.700 0.032 0.000 0.901 341 Q N 0.813 120.644 119.800 0.053 0.000 2.337 341 Q HA 0.342 4.683 4.340 0.002 0.000 0.270 341 Q C 0.436 176.468 176.000 0.054 0.000 1.002 341 Q CA 0.117 55.960 55.803 0.067 0.000 0.888 341 Q CB 0.543 29.341 28.738 0.101 0.000 1.222 341 Q HN 0.647 nan 8.270 nan 0.000 0.400 342 S N 1.121 116.852 115.700 0.053 0.000 2.704 342 S HA 0.367 4.838 4.470 0.002 0.000 0.296 342 S C 0.619 175.247 174.600 0.048 0.000 1.138 342 S CA -0.940 57.284 58.200 0.041 0.000 0.875 342 S CB 0.727 63.944 63.200 0.029 0.000 1.151 342 S HN 0.782 nan 8.310 nan 0.000 0.500 343 I N 1.264 121.857 120.570 0.037 0.000 2.399 343 I HA -0.183 3.988 4.170 0.002 0.000 0.254 343 I C 2.026 178.163 176.117 0.034 0.000 1.146 343 I CA 1.518 62.840 61.300 0.037 0.000 1.412 343 I CB -0.336 37.678 38.000 0.023 0.000 1.076 343 I HN 0.760 nan 8.210 nan 0.000 0.432 344 S N 0.480 116.196 115.700 0.027 0.000 2.368 344 S HA -0.188 4.283 4.470 0.002 0.000 0.225 344 S C 1.642 176.253 174.600 0.019 0.000 1.030 344 S CA 1.720 59.931 58.200 0.019 0.000 0.999 344 S CB -0.102 63.107 63.200 0.016 0.000 0.844 344 S HN 0.535 nan 8.310 nan 0.000 0.459 345 E N 0.051 120.269 120.200 0.031 0.000 2.276 345 E HA 0.032 4.383 4.350 0.002 0.000 0.193 345 E C 1.955 178.578 176.600 0.037 0.000 0.983 345 E CA 0.959 57.374 56.400 0.025 0.000 0.861 345 E CB -0.116 29.605 29.700 0.036 0.000 0.817 345 E HN 0.583 nan 8.360 nan 0.000 0.485 346 T N -1.708 112.911 114.554 0.108 0.000 3.144 346 T HA 0.111 4.462 4.350 0.002 0.000 0.249 346 T C 0.725 175.547 174.700 0.202 0.000 1.089 346 T CA 0.209 62.458 62.100 0.248 0.000 0.989 346 T CB -0.358 68.700 68.868 0.317 0.000 0.992 346 T HN 0.122 nan 8.240 nan 0.000 0.540 347 T N -2.322 112.278 114.554 0.077 0.000 2.883 347 T HA 0.834 5.185 4.350 0.002 0.000 0.284 347 T C -0.012 174.686 174.700 -0.004 0.000 1.041 347 T CA -0.484 61.645 62.100 0.047 0.000 1.007 347 T CB 1.852 70.737 68.868 0.029 0.000 1.220 347 T HN 0.622 nan 8.240 nan 0.000 0.552 348 G N 0.274 109.059 108.800 -0.025 0.000 2.356 348 G HA2 0.589 4.550 3.960 0.002 0.000 0.294 348 G HA3 0.589 4.550 3.960 0.002 0.000 0.294 348 G C -3.181 171.649 174.900 -0.118 0.000 1.423 348 G CA -1.002 44.066 45.100 -0.053 0.000 0.806 348 G HN 0.800 nan 8.290 nan 0.000 0.527 349 P HA 0.238 nan 4.420 nan 0.000 0.271 349 P C -1.039 175.887 177.300 -0.624 0.000 1.216 349 P CA -0.371 62.452 63.100 -0.462 0.000 0.776 349 P CB 1.184 32.486 31.700 -0.663 0.000 0.881 350 N N 1.834 120.174 118.700 -0.599 0.000 2.392 350 N HA 0.197 4.939 4.740 0.002 0.000 0.283 350 N C -0.588 174.598 175.510 -0.540 0.000 1.003 350 N CA -0.513 52.283 53.050 -0.423 0.000 0.892 350 N CB 0.437 38.783 38.487 -0.234 0.000 1.193 350 N HN 0.157 nan 8.380 nan 0.000 0.487 351 F N 1.189 121.140 119.950 0.001 0.000 2.641 351 F HA 0.248 4.776 4.527 0.002 0.000 0.302 351 F C 2.079 177.911 175.800 0.054 0.000 1.098 351 F CA -0.272 57.749 58.000 0.035 0.000 1.318 351 F CB 0.164 39.237 39.000 0.121 0.000 1.035 351 F HN 0.422 nan 8.300 nan 0.000 0.551 352 S N -0.628 115.094 115.700 0.036 0.000 2.420 352 S HA -0.239 4.232 4.470 0.002 0.000 0.237 352 S C 1.272 175.897 174.600 0.043 0.000 1.023 352 S CA 1.549 59.747 58.200 -0.003 0.000 0.991 352 S CB -0.566 62.492 63.200 -0.236 0.000 0.792 352 S HN 0.601 nan 8.310 nan 0.000 0.488 353 H N -0.832 118.295 119.070 0.096 0.000 2.520 353 H HA 0.335 4.892 4.556 0.002 0.000 0.284 353 H C -0.122 175.182 175.328 -0.040 0.000 1.037 353 H CA -0.739 55.331 56.048 0.036 0.000 1.168 353 H CB 0.207 29.977 29.762 0.014 0.000 1.497 353 H HN 0.148 nan 8.280 nan 0.000 0.547 354 L N 1.670 122.863 121.223 -0.049 0.000 2.416 354 L HA 0.252 4.593 4.340 0.002 0.000 0.272 354 L C 0.908 177.432 176.870 -0.578 0.000 1.161 354 L CA -0.058 54.570 54.840 -0.353 0.000 0.845 354 L CB 0.730 42.507 42.059 -0.470 0.000 1.119 354 L HN 0.160 nan 8.230 nan 0.000 0.464 355 G N 5.143 113.722 108.800 -0.367 0.000 2.741 355 G HA2 0.263 4.224 3.960 0.002 0.000 0.301 355 G HA3 0.263 4.224 3.960 0.002 0.000 0.301 355 G C -0.479 174.286 174.900 -0.226 0.000 0.834 355 G CA -0.390 44.584 45.100 -0.211 0.000 1.683 355 G HN 0.437 nan 8.290 nan 0.000 0.506 356 F N 1.468 121.442 119.950 0.039 0.000 2.429 356 F HA 0.430 4.959 4.527 0.002 0.000 0.348 356 F C 1.359 177.169 175.800 0.018 0.000 1.109 356 F CA -0.265 57.755 58.000 0.033 0.000 1.232 356 F CB 1.014 40.032 39.000 0.030 0.000 1.157 356 F HN 0.425 nan 8.300 nan 0.000 0.564 357 G N 0.698 109.618 108.800 0.200 0.000 2.572 357 G HA2 0.401 4.362 3.960 0.002 0.000 0.261 357 G HA3 0.401 4.362 3.960 0.002 0.000 0.261 357 G C 0.699 175.646 174.900 0.078 0.000 1.197 357 G CA -0.225 44.931 45.100 0.093 0.000 0.870 357 G HN 0.910 nan 8.290 nan 0.000 0.548 358 A N 0.016 122.786 122.820 -0.082 0.000 2.067 358 A HA 0.008 4.329 4.320 0.002 0.000 0.219 358 A C 1.363 178.883 177.584 -0.106 0.000 1.158 358 A CA 1.083 53.014 52.037 -0.177 0.000 0.661 358 A CB -0.230 18.563 19.000 -0.346 0.000 0.801 358 A HN 0.621 nan 8.150 nan 0.000 0.452 359 H N -0.901 118.293 119.070 0.207 0.000 2.475 359 H HA 0.166 4.723 4.556 0.002 0.000 0.276 359 H C 0.120 175.571 175.328 0.205 0.000 1.126 359 H CA -0.366 55.783 56.048 0.168 0.000 1.023 359 H CB 0.003 29.813 29.762 0.080 0.000 1.669 359 H HN 0.361 nan 8.280 nan 0.000 0.573 360 D N 0.328 120.962 120.400 0.390 0.000 2.144 360 D HA -0.137 4.504 4.640 0.002 0.000 0.199 360 D C 1.789 178.333 176.300 0.408 0.000 0.984 360 D CA 1.317 55.523 54.000 0.343 0.000 0.834 360 D CB -0.041 40.951 40.800 0.321 0.000 0.955 360 D HN 0.768 nan 8.370 nan 0.000 0.465 361 H N -2.451 116.768 119.070 0.249 0.000 2.551 361 H HA 0.255 4.812 4.556 0.002 0.000 0.271 361 H C -0.295 175.254 175.328 0.369 0.000 0.984 361 H CA -0.360 55.913 56.048 0.375 0.000 1.164 361 H CB 0.328 30.133 29.762 0.071 0.000 1.437 361 H HN -0.212 nan 8.280 nan 0.000 0.550 362 D N 1.123 121.400 120.400 -0.205 0.000 2.477 362 D HA 0.091 4.732 4.640 0.002 0.000 0.239 362 D C 0.412 176.719 176.300 0.012 0.000 1.102 362 D CA -0.598 53.307 54.000 -0.158 0.000 0.901 362 D CB 1.016 41.654 40.800 -0.271 0.000 1.026 362 D HN 0.197 nan 8.370 nan 0.000 0.515 363 L N 3.194 124.456 121.223 0.064 0.000 2.549 363 L HA -0.029 4.312 4.340 0.002 0.000 0.229 363 L C 1.944 178.885 176.870 0.118 0.000 1.158 363 L CA 0.531 55.400 54.840 0.047 0.000 0.842 363 L CB -0.309 41.776 42.059 0.043 0.000 0.952 363 L HN 0.439 nan 8.230 nan 0.000 0.452 364 L N -1.392 119.894 121.223 0.105 0.000 2.179 364 L HA -0.054 4.287 4.340 0.002 0.000 0.208 364 L C 1.900 178.805 176.870 0.058 0.000 1.096 364 L CA 1.666 56.568 54.840 0.103 0.000 0.779 364 L CB -0.277 41.819 42.059 0.062 0.000 0.922 364 L HN 0.213 nan 8.230 nan 0.000 0.443 365 L N -1.116 120.104 121.223 -0.004 0.000 2.749 365 L HA 0.149 4.490 4.340 0.002 0.000 0.242 365 L C 1.463 178.343 176.870 0.017 0.000 1.103 365 L CA 0.112 54.918 54.840 -0.057 0.000 0.906 365 L CB -0.280 41.599 42.059 -0.300 0.000 1.228 365 L HN 0.273 nan 8.230 nan 0.000 0.517 366 N N 0.467 119.213 118.700 0.077 0.000 2.521 366 N HA -0.111 4.630 4.740 0.002 0.000 0.188 366 N C 0.305 175.896 175.510 0.135 0.000 1.146 366 N CA 0.233 53.359 53.050 0.127 0.000 0.893 366 N CB -0.092 38.482 38.487 0.144 0.000 0.975 366 N HN 0.194 nan 8.380 nan 0.000 0.451 372 L N 1.604 122.857 121.223 0.050 0.000 2.399 372 L HA 0.575 4.916 4.340 0.002 0.000 0.266 372 L C -1.756 175.153 176.870 0.066 0.000 1.114 372 L CA -1.937 52.937 54.840 0.057 0.000 0.804 372 L CB 0.763 42.841 42.059 0.032 0.000 1.146 372 L HN 0.283 nan 8.230 nan 0.000 0.451 373 P HA 0.245 nan 4.420 nan 0.000 0.272 373 P C -0.595 176.691 177.300 -0.022 0.000 1.230 373 P CA -0.174 62.959 63.100 0.055 0.000 0.788 373 P CB 0.518 32.271 31.700 0.088 0.000 0.949 374 I N 0.709 121.241 120.570 -0.065 0.000 2.396 374 I HA 0.631 4.802 4.170 0.002 0.000 0.292 374 I C 0.977 177.011 176.117 -0.138 0.000 0.999 374 I CA 0.528 61.782 61.300 -0.078 0.000 1.310 374 I CB 0.733 38.697 38.000 -0.061 0.000 1.404 374 I HN 0.580 nan 8.210 nan 0.000 0.496 375 G N 4.361 113.090 108.800 -0.117 0.000 2.359 375 G HA2 -0.007 3.954 3.960 0.002 0.000 0.314 375 G HA3 -0.007 3.954 3.960 0.002 0.000 0.314 375 G C -1.355 173.479 174.900 -0.110 0.000 1.364 375 G CA -1.017 43.995 45.100 -0.145 0.000 0.978 375 G HN 0.550 nan 8.290 nan 0.000 0.615 376 E N 0.772 120.901 120.200 -0.118 0.000 2.220 376 E HA 0.263 4.614 4.350 0.002 0.000 0.272 376 E C 0.423 176.994 176.600 -0.049 0.000 1.099 376 E CA 0.009 56.364 56.400 -0.077 0.000 0.907 376 E CB 0.593 30.242 29.700 -0.086 0.000 1.022 376 E HN 0.362 nan 8.360 nan 0.000 0.428 377 R N 3.591 124.083 120.500 -0.014 0.000 2.370 377 R HA 0.285 4.626 4.340 0.002 0.000 0.309 377 R C 0.257 176.593 176.300 0.060 0.000 1.059 377 R CA 0.140 56.252 56.100 0.020 0.000 0.981 377 R CB -0.054 30.259 30.300 0.022 0.000 0.972 377 R HN 0.535 nan 8.270 nan 0.000 0.437 378 I N -0.932 119.696 120.570 0.097 0.000 2.994 378 I HA 0.553 4.724 4.170 0.002 0.000 0.306 378 I C -0.838 175.394 176.117 0.192 0.000 1.195 378 I CA -1.286 60.117 61.300 0.171 0.000 1.001 378 I CB 2.117 40.280 38.000 0.272 0.000 1.244 378 I HN 0.383 nan 8.210 nan 0.000 0.437 379 I N 3.718 124.417 120.570 0.216 0.000 2.404 379 I HA 0.469 4.641 4.170 0.002 0.000 0.293 379 I C -0.796 175.507 176.117 0.309 0.000 0.992 379 I CA -1.085 60.348 61.300 0.223 0.000 1.149 379 I CB 2.073 40.160 38.000 0.145 0.000 1.315 379 I HN 0.308 nan 8.210 nan 0.000 0.446 380 V N 5.837 125.974 119.914 0.370 0.000 2.357 380 V HA 0.801 4.922 4.120 0.002 0.000 0.284 380 V C 0.064 176.396 176.094 0.396 0.000 1.018 380 V CA -0.302 62.274 62.300 0.459 0.000 0.841 380 V CB 1.103 33.263 31.823 0.561 0.000 0.991 380 V HN 0.865 nan 8.190 nan 0.000 0.437 381 A N 3.534 126.460 122.820 0.177 0.000 2.566 381 A HA 1.082 5.403 4.320 0.002 0.000 0.292 381 A C -0.095 177.307 177.584 -0.303 0.000 1.112 381 A CA -0.091 51.793 52.037 -0.255 0.000 0.707 381 A CB 2.207 21.129 19.000 -0.131 0.000 1.302 381 A HN 1.545 nan 8.150 nan 0.000 0.409 382 G N -0.479 107.938 108.800 -0.638 0.000 2.321 382 G HA2 0.526 4.487 3.960 0.002 0.000 0.296 382 G HA3 0.526 4.487 3.960 0.002 0.000 0.296 382 G C -1.583 173.250 174.900 -0.112 0.000 1.287 382 G CA -0.661 44.327 45.100 -0.186 0.000 0.846 382 G HN 0.779 nan 8.290 nan 0.000 0.508 383 R N -0.902 119.578 120.500 -0.034 0.000 2.740 383 R HA 0.703 5.044 4.340 0.002 0.000 0.282 383 R C -1.161 175.105 176.300 -0.057 0.000 0.969 383 R CA -0.612 55.350 56.100 -0.229 0.000 0.918 383 R CB 2.263 32.265 30.300 -0.497 0.000 1.175 383 R HN 0.392 nan 8.270 nan 0.000 0.464 384 V N 4.972 124.859 119.914 -0.046 0.000 2.370 384 V HA 0.428 4.549 4.120 0.002 0.000 0.283 384 V C -0.051 176.010 176.094 -0.055 0.000 1.023 384 V CA -0.516 61.774 62.300 -0.017 0.000 0.857 384 V CB 1.237 33.085 31.823 0.040 0.000 0.985 384 V HN 0.606 nan 8.190 nan 0.000 0.443 385 V N 1.624 121.509 119.914 -0.049 0.000 3.141 385 V HA 0.870 4.991 4.120 0.002 0.000 0.312 385 V C -0.872 175.223 176.094 0.002 0.000 1.157 385 V CA -0.832 61.451 62.300 -0.029 0.000 1.041 385 V CB 2.357 34.152 31.823 -0.047 0.000 1.071 385 V HN 0.795 nan 8.190 nan 0.000 0.441 386 D N 0.457 120.878 120.400 0.035 0.000 2.440 386 D HA 0.307 4.948 4.640 0.002 0.000 0.258 386 D C 0.734 177.034 176.300 -0.000 0.000 1.092 386 D CA -0.485 53.550 54.000 0.058 0.000 1.016 386 D CB 1.275 42.162 40.800 0.145 0.000 1.141 386 D HN 0.636 nan 8.370 nan 0.000 0.552 387 Q N -1.021 118.733 119.800 -0.076 0.000 2.297 387 Q HA -0.170 4.171 4.340 0.002 0.000 0.208 387 Q C 0.878 176.720 176.000 -0.263 0.000 0.981 387 Q CA 1.290 56.962 55.803 -0.218 0.000 0.876 387 Q CB -0.378 28.169 28.738 -0.319 0.000 0.921 387 Q HN 0.529 nan 8.270 nan 0.000 0.446 388 Y N -0.723 119.568 120.300 -0.016 0.000 2.546 388 Y HA 0.139 4.691 4.550 0.002 0.000 0.287 388 Y C 1.682 177.570 175.900 -0.020 0.000 1.158 388 Y CA 0.610 58.699 58.100 -0.018 0.000 1.307 388 Y CB 0.342 38.793 38.460 -0.016 0.000 1.036 388 Y HN 0.207 nan 8.280 nan 0.000 0.532 389 G N 0.346 109.195 108.800 0.083 0.000 2.157 389 G HA2 -0.311 3.650 3.960 0.002 0.000 0.248 389 G HA3 -0.311 3.650 3.960 0.002 0.000 0.248 389 G C 0.349 175.273 174.900 0.040 0.000 0.979 389 G CA 0.129 45.252 45.100 0.039 0.000 0.650 389 G HN 0.328 nan 8.290 nan 0.000 0.529 390 K N 1.186 121.629 120.400 0.072 0.000 2.249 390 K HA 0.473 4.794 4.320 0.002 0.000 0.280 390 K C -2.335 174.278 176.600 0.023 0.000 1.033 390 K CA -1.773 54.542 56.287 0.047 0.000 0.946 390 K CB 1.131 33.668 32.500 0.062 0.000 1.005 390 K HN 0.039 nan 8.250 nan 0.000 0.469 391 P HA 0.007 nan 4.420 nan 0.000 0.271 391 P C -1.041 176.260 177.300 0.002 0.000 1.218 391 P CA -0.402 62.679 63.100 -0.032 0.000 0.780 391 P CB 0.718 32.390 31.700 -0.047 0.000 0.901 392 V N 4.646 124.561 119.914 0.001 0.000 2.284 392 V HA 0.290 4.411 4.120 0.002 0.000 0.274 392 V C -1.979 174.134 176.094 0.032 0.000 1.023 392 V CA -1.737 60.583 62.300 0.034 0.000 0.808 392 V CB 0.940 32.794 31.823 0.051 0.000 1.035 392 V HN 0.566 nan 8.190 nan 0.000 0.445 393 P HA 0.317 nan 4.420 nan 0.000 0.279 393 P C -0.078 177.253 177.300 0.052 0.000 1.252 393 P CA -0.448 62.675 63.100 0.039 0.000 0.811 393 P CB 0.477 32.198 31.700 0.035 0.000 1.035 394 N N -2.647 116.086 118.700 0.054 0.000 2.716 394 N HA -0.159 4.582 4.740 0.002 0.000 0.250 394 N C -0.282 175.291 175.510 0.105 0.000 1.033 394 N CA 0.990 54.082 53.050 0.069 0.000 0.727 394 N CB -1.645 36.877 38.487 0.058 0.000 0.950 394 N HN 0.440 nan 8.380 nan 0.000 0.541 395 T N 0.090 114.707 114.554 0.106 0.000 2.929 395 T HA 0.551 4.902 4.350 0.002 0.000 0.284 395 T C -0.456 174.340 174.700 0.161 0.000 1.014 395 T CA -0.729 61.459 62.100 0.147 0.000 1.051 395 T CB 0.977 69.915 68.868 0.116 0.000 1.028 395 T HN 0.199 nan 8.240 nan 0.000 0.485 396 L N 5.461 126.818 121.223 0.224 0.000 2.281 396 L HA 0.574 4.915 4.340 0.002 0.000 0.285 396 L C -1.005 175.933 176.870 0.113 0.000 1.074 396 L CA -0.035 54.901 54.840 0.160 0.000 0.817 396 L CB 0.612 42.717 42.059 0.076 0.000 1.168 396 L HN 0.360 nan 8.230 nan 0.000 0.434 397 V N 5.377 125.356 119.914 0.110 0.000 2.378 397 V HA 0.485 4.606 4.120 0.002 0.000 0.288 397 V C -0.218 176.001 176.094 0.209 0.000 1.016 397 V CA -0.669 61.717 62.300 0.143 0.000 0.840 397 V CB 1.330 33.206 31.823 0.088 0.000 0.994 397 V HN 0.764 nan 8.190 nan 0.000 0.431 398 E N 4.975 125.250 120.200 0.126 0.000 2.227 398 E HA 0.826 5.177 4.350 0.002 0.000 0.268 398 E C -0.732 175.811 176.600 -0.096 0.000 0.907 398 E CA -0.831 55.618 56.400 0.082 0.000 0.786 398 E CB 2.404 32.169 29.700 0.107 0.000 1.191 398 E HN 0.738 nan 8.360 nan 0.000 0.411 399 M N 0.406 119.865 119.600 -0.236 0.000 2.531 399 M HA 0.749 5.231 4.480 0.002 0.000 0.286 399 M C -1.896 174.376 176.300 -0.046 0.000 1.232 399 M CA -0.724 54.283 55.300 -0.489 0.000 0.877 399 M CB 1.325 33.150 32.600 -1.291 0.000 1.726 399 M HN 0.581 nan 8.290 nan 0.000 0.463 400 W N 0.858 122.035 121.300 -0.205 0.000 3.296 400 W HA 0.836 5.497 4.660 0.003 0.000 0.314 400 W C -1.869 174.718 176.519 0.113 0.000 1.238 400 W CA -0.404 56.913 57.345 -0.048 0.000 1.193 400 W CB 0.844 30.297 29.460 -0.011 0.000 1.383 400 W HN 1.207 nan 8.180 nan 0.000 0.545 401 Q N 1.883 121.811 119.800 0.213 0.000 2.738 401 Q HA 0.775 5.116 4.340 0.002 0.000 0.301 401 Q C -1.382 174.523 176.000 -0.157 0.000 0.901 401 Q CA -1.104 54.728 55.803 0.048 0.000 0.756 401 Q CB 1.428 30.140 28.738 -0.043 0.000 1.463 401 Q HN 0.999 nan 8.270 nan 0.000 0.432 402 A N 1.077 123.508 122.820 -0.647 0.000 2.240 402 A HA 0.561 4.882 4.320 0.002 0.000 0.292 402 A C -0.123 177.318 177.584 -0.239 0.000 1.121 402 A CA 0.006 51.594 52.037 -0.748 0.000 0.851 402 A CB 0.009 18.450 19.000 -0.931 0.000 1.167 402 A HN 0.852 nan 8.150 nan 0.000 0.503 403 N N -0.944 117.620 118.700 -0.227 0.000 2.374 403 N HA 0.385 5.126 4.740 0.002 0.000 0.284 403 N C 0.857 176.154 175.510 -0.356 0.000 1.280 403 N CA 0.254 53.058 53.050 -0.409 0.000 0.963 403 N CB 0.059 38.391 38.487 -0.257 0.000 1.141 403 N HN 0.603 nan 8.380 nan 0.000 0.565 404 A N -1.384 121.210 122.820 -0.377 0.000 2.070 404 A HA 0.069 4.390 4.320 0.002 0.000 0.220 404 A C 1.818 179.326 177.584 -0.128 0.000 1.159 404 A CA 1.590 53.477 52.037 -0.249 0.000 0.656 404 A CB -1.425 17.437 19.000 -0.230 0.000 0.800 404 A HN 0.814 nan 8.150 nan 0.000 0.453 405 G N -2.191 106.558 108.800 -0.084 0.000 2.939 405 G HA2 0.371 4.332 3.960 0.002 0.000 0.210 405 G HA3 0.371 4.332 3.960 0.002 0.000 0.210 405 G C 1.083 176.080 174.900 0.161 0.000 1.160 405 G CA 0.475 45.592 45.100 0.029 0.000 0.770 405 G HN 1.603 nan 8.290 nan 0.000 0.543 406 G N -0.529 108.317 108.800 0.076 0.000 2.132 406 G HA2 -0.235 3.726 3.960 0.002 0.000 0.234 406 G HA3 -0.235 3.726 3.960 0.002 0.000 0.234 406 G C 0.282 175.223 174.900 0.068 0.000 0.989 406 G CA 0.192 45.380 45.100 0.147 0.000 0.676 406 G HN 0.674 nan 8.290 nan 0.000 0.522 407 R N -0.016 120.495 120.500 0.018 0.000 2.312 407 R HA 0.676 5.017 4.340 0.002 0.000 0.311 407 R C -0.426 175.830 176.300 -0.073 0.000 1.004 407 R CA -0.986 55.141 56.100 0.045 0.000 0.902 407 R CB 0.159 30.492 30.300 0.055 0.000 1.073 407 R HN 0.166 nan 8.270 nan 0.000 0.457 408 Y N 2.258 122.538 120.300 -0.035 0.000 2.320 408 Y HA 0.343 4.894 4.550 0.002 0.000 0.324 408 Y C 0.887 176.810 175.900 0.039 0.000 1.190 408 Y CA -0.353 57.747 58.100 -0.000 0.000 1.215 408 Y CB 1.214 39.652 38.460 -0.037 0.000 1.221 408 Y HN 0.406 nan 8.280 nan 0.000 0.486 409 R N 3.739 124.354 120.500 0.192 0.000 3.266 409 R HA 0.109 4.450 4.340 0.002 0.000 0.224 409 R C -1.326 175.062 176.300 0.147 0.000 1.525 409 R CA 0.102 56.257 56.100 0.092 0.000 1.364 409 R CB -0.587 29.684 30.300 -0.047 0.000 1.276 409 R HN 0.654 nan 8.270 nan 0.000 0.660 410 H N 1.779 120.883 119.070 0.057 0.000 3.029 410 H HA 0.142 4.700 4.556 0.002 0.000 0.358 410 H C -0.043 175.295 175.328 0.016 0.000 1.129 410 H CA -0.676 55.384 56.048 0.019 0.000 1.230 410 H CB 1.390 31.145 29.762 -0.011 0.000 1.827 410 H HN 0.290 nan 8.280 nan 0.000 0.530 411 K N 2.418 122.850 120.400 0.053 0.000 2.049 411 K HA -0.267 4.054 4.320 0.002 0.000 0.219 411 K C 1.104 177.854 176.600 0.249 0.000 1.056 411 K CA 2.403 58.752 56.287 0.103 0.000 0.946 411 K CB -0.123 32.361 32.500 -0.027 0.000 0.723 411 K HN 0.597 nan 8.250 nan 0.000 0.453 412 N N 0.803 119.809 118.700 0.509 0.000 2.609 412 N HA -0.093 4.648 4.740 0.002 0.000 0.190 412 N C -0.092 175.460 175.510 0.070 0.000 1.157 412 N CA -0.110 53.045 53.050 0.174 0.000 0.918 412 N CB 0.044 38.557 38.487 0.043 0.000 0.978 412 N HN 0.154 nan 8.380 nan 0.000 0.448 413 D N 0.688 121.162 120.400 0.123 0.000 2.380 413 D HA 0.126 4.767 4.640 0.002 0.000 0.230 413 D C 0.202 176.570 176.300 0.113 0.000 1.154 413 D CA -0.344 53.711 54.000 0.092 0.000 0.859 413 D CB 0.536 41.406 40.800 0.117 0.000 1.045 413 D HN -0.102 nan 8.370 nan 0.000 0.495 414 R N 3.018 123.585 120.500 0.113 0.000 2.468 414 R HA 0.078 4.419 4.340 0.002 0.000 0.280 414 R C -0.136 176.256 176.300 0.153 0.000 0.963 414 R CA -0.664 55.501 56.100 0.108 0.000 1.083 414 R CB -1.204 29.145 30.300 0.083 0.000 1.200 414 R HN 0.433 nan 8.270 nan 0.000 0.541 415 Y N 2.587 122.912 120.300 0.041 0.000 2.597 415 Y HA -0.059 4.492 4.550 0.002 0.000 0.336 415 Y C 1.707 177.636 175.900 0.048 0.000 1.216 415 Y CA -0.610 57.519 58.100 0.049 0.000 1.463 415 Y CB 0.835 39.333 38.460 0.063 0.000 1.303 415 Y HN 0.085 nan 8.280 nan 0.000 0.576 416 L N 3.342 124.322 121.223 -0.404 0.000 2.456 416 L HA 0.221 4.563 4.340 0.002 0.000 0.224 416 L C 0.607 177.199 176.870 -0.462 0.000 1.148 416 L CA 0.877 55.498 54.840 -0.366 0.000 0.825 416 L CB -1.073 40.866 42.059 -0.200 0.000 0.937 416 L HN 0.650 nan 8.230 nan 0.000 0.450 417 A N 2.425 124.770 122.820 -0.792 0.000 2.450 417 A HA 0.517 4.838 4.320 0.002 0.000 0.255 417 A C -2.085 175.397 177.584 -0.170 0.000 1.096 417 A CA -1.224 50.577 52.037 -0.393 0.000 0.778 417 A CB -0.452 18.369 19.000 -0.299 0.000 1.031 417 A HN 0.254 nan 8.150 nan 0.000 0.494 418 P HA 0.197 nan 4.420 nan 0.000 0.272 418 P C -0.422 176.860 177.300 -0.029 0.000 1.240 418 P CA -0.128 62.940 63.100 -0.053 0.000 0.791 418 P CB 0.516 32.191 31.700 -0.041 0.000 0.978 419 L N 1.135 122.353 121.223 -0.009 0.000 2.395 419 L HA 0.232 4.573 4.340 0.002 0.000 0.269 419 L C 0.965 177.836 176.870 0.002 0.000 1.133 419 L CA -0.171 54.669 54.840 0.001 0.000 0.812 419 L CB 0.249 42.316 42.059 0.013 0.000 1.125 419 L HN 0.369 nan 8.230 nan 0.000 0.452 420 D N 4.048 124.450 120.400 0.003 0.000 2.329 420 D HA 0.183 4.824 4.640 0.002 0.000 0.232 420 D C -1.629 174.705 176.300 0.058 0.000 1.088 420 D CA -2.128 51.884 54.000 0.020 0.000 0.835 420 D CB 1.762 42.558 40.800 -0.007 0.000 1.078 420 D HN 0.188 nan 8.370 nan 0.000 0.495 421 P HA -0.141 nan 4.420 nan 0.000 0.220 421 P C -0.136 177.338 177.300 0.290 0.000 1.144 421 P CA 1.001 64.204 63.100 0.172 0.000 0.800 421 P CB 0.238 32.011 31.700 0.122 0.000 0.772 422 N N -1.685 117.156 118.700 0.236 0.000 2.321 422 N HA 0.222 4.963 4.740 0.002 0.000 0.242 422 N C -0.811 174.905 175.510 0.342 0.000 1.141 422 N CA -0.272 52.980 53.050 0.336 0.000 0.864 422 N CB -0.052 38.558 38.487 0.205 0.000 1.100 422 N HN 0.064 nan 8.380 nan 0.000 0.510 423 F N -0.584 119.283 119.950 -0.137 0.000 2.562 423 F HA 0.566 5.094 4.527 0.002 0.000 0.319 423 F C 0.901 176.174 175.800 -0.878 0.000 1.154 423 F CA -0.905 56.901 58.000 -0.323 0.000 0.931 423 F CB 1.339 40.228 39.000 -0.185 0.000 1.198 423 F HN -0.035 nan 8.300 nan 0.000 0.444 424 G N 1.914 109.945 108.800 -1.281 0.000 2.599 424 G HA2 0.368 4.329 3.960 0.002 0.000 0.210 424 G HA3 0.368 4.329 3.960 0.002 0.000 0.210 424 G C 1.028 175.440 174.900 -0.814 0.000 1.177 424 G CA 0.324 44.797 45.100 -1.046 0.000 0.835 424 G HN 1.745 nan 8.290 nan 0.000 0.575 425 G N -1.440 106.693 108.800 -1.113 0.000 2.138 425 G HA2 -0.080 3.881 3.960 0.002 0.000 0.193 425 G HA3 -0.080 3.881 3.960 0.002 0.000 0.193 425 G C -0.106 174.675 174.900 -0.199 0.000 0.998 425 G CA 0.063 44.773 45.100 -0.650 0.000 0.668 425 G HN 1.010 nan 8.290 nan 0.000 0.516 426 V N -0.159 119.652 119.914 -0.172 0.000 2.555 426 V HA 0.962 5.083 4.120 0.002 0.000 0.302 426 V C 0.660 176.727 176.094 -0.045 0.000 1.038 426 V CA -0.021 62.256 62.300 -0.039 0.000 0.887 426 V CB 1.756 33.575 31.823 -0.006 0.000 0.991 426 V HN 1.139 nan 8.190 nan 0.000 0.434 427 G N 3.428 112.192 108.800 -0.060 0.000 2.690 427 G HA2 0.845 4.806 3.960 0.002 0.000 0.293 427 G HA3 0.845 4.806 3.960 0.002 0.000 0.293 427 G C -1.369 173.615 174.900 0.139 0.000 1.399 427 G CA -1.011 44.103 45.100 0.024 0.000 0.890 427 G HN 0.891 nan 8.290 nan 0.000 0.485 428 R N -1.610 119.168 120.500 0.463 0.000 2.680 428 R HA 0.795 5.136 4.340 0.002 0.000 0.269 428 R C -1.475 175.053 176.300 0.379 0.000 1.026 428 R CA -0.881 55.485 56.100 0.444 0.000 0.889 428 R CB 1.489 31.959 30.300 0.282 0.000 1.241 428 R HN 0.960 nan 8.270 nan 0.000 0.463 429 C N 2.420 121.795 119.300 0.126 0.000 3.006 429 C HA 0.578 5.039 4.460 0.002 0.000 0.359 429 C C -1.457 173.377 174.990 -0.259 0.000 1.103 429 C CA -0.734 58.136 59.018 -0.246 0.000 1.286 429 C CB 1.493 28.935 27.740 -0.497 0.000 1.694 429 C HN 0.909 nan 8.230 nan 0.000 0.511 430 L N 5.290 126.223 121.223 -0.483 0.000 2.312 430 L HA 0.628 4.969 4.340 0.002 0.000 0.281 430 L C 1.146 177.944 176.870 -0.120 0.000 1.070 430 L CA 0.801 55.476 54.840 -0.275 0.000 0.805 430 L CB 1.770 43.580 42.059 -0.414 0.000 1.174 430 L HN 0.958 nan 8.230 nan 0.000 0.434 431 T N 0.315 114.870 114.554 0.001 0.000 2.855 431 T HA 0.262 4.614 4.350 0.002 0.000 0.314 431 T C 0.044 174.762 174.700 0.030 0.000 1.077 431 T CA -0.538 61.593 62.100 0.051 0.000 1.095 431 T CB 0.469 69.392 68.868 0.091 0.000 0.987 431 T HN 0.688 nan 8.240 nan 0.000 0.546 432 D N 0.419 120.855 120.400 0.060 0.000 2.511 432 D HA 0.229 4.871 4.640 0.002 0.000 0.276 432 D C 1.218 177.556 176.300 0.064 0.000 1.220 432 D CA -0.898 53.136 54.000 0.056 0.000 1.077 432 D CB -0.011 40.833 40.800 0.074 0.000 1.126 432 D HN 0.404 nan 8.370 nan 0.000 0.583 433 S N -1.228 114.510 115.700 0.063 0.000 2.469 433 S HA -0.104 4.368 4.470 0.002 0.000 0.238 433 S C 0.816 175.455 174.600 0.065 0.000 0.998 433 S CA 0.737 58.970 58.200 0.056 0.000 0.957 433 S CB -0.239 62.990 63.200 0.049 0.000 0.764 433 S HN 0.461 nan 8.310 nan 0.000 0.514 434 D N -0.288 120.177 120.400 0.109 0.000 2.369 434 D HA 0.232 4.873 4.640 0.002 0.000 0.211 434 D C 1.271 177.524 176.300 -0.078 0.000 1.077 434 D CA 0.471 54.535 54.000 0.106 0.000 0.842 434 D CB 0.655 41.636 40.800 0.302 0.000 0.947 434 D HN 0.467 nan 8.370 nan 0.000 0.509 435 G N 0.947 109.712 108.800 -0.058 0.000 2.157 435 G HA2 -0.284 3.677 3.960 0.002 0.000 0.248 435 G HA3 -0.284 3.677 3.960 0.002 0.000 0.248 435 G C -0.061 174.714 174.900 -0.208 0.000 0.979 435 G CA -0.129 44.886 45.100 -0.141 0.000 0.650 435 G HN 0.272 nan 8.290 nan 0.000 0.529 436 Y N 0.156 120.481 120.300 0.041 0.000 2.299 436 Y HA 0.613 5.164 4.550 0.001 0.000 0.326 436 Y C 0.640 176.560 175.900 0.033 0.000 1.164 436 Y CA -0.385 57.717 58.100 0.003 0.000 1.234 436 Y CB 0.777 39.203 38.460 -0.057 0.000 1.219 436 Y HN 0.433 nan 8.280 nan 0.000 0.497 437 Y N -0.935 119.444 120.300 0.132 0.000 2.609 437 Y HA 0.846 5.397 4.550 0.001 0.000 0.342 437 Y C -0.870 175.018 175.900 -0.019 0.000 1.058 437 Y CA -1.539 56.547 58.100 -0.024 0.000 1.055 437 Y CB 1.797 40.231 38.460 -0.043 0.000 1.292 437 Y HN 0.493 nan 8.280 nan 0.000 0.476 438 S N 1.155 116.764 115.700 -0.152 0.000 2.543 438 S HA 0.790 5.262 4.470 0.002 0.000 0.274 438 S C -2.073 172.433 174.600 -0.157 0.000 1.149 438 S CA -0.687 57.441 58.200 -0.119 0.000 0.866 438 S CB 1.065 64.234 63.200 -0.052 0.000 1.111 438 S HN 0.637 nan 8.310 nan 0.000 0.457 439 F N 1.000 121.142 119.950 0.319 0.000 2.588 439 F HA 0.715 5.243 4.527 0.001 0.000 0.314 439 F C 0.280 176.182 175.800 0.171 0.000 1.069 439 F CA -0.730 57.425 58.000 0.258 0.000 0.931 439 F CB 2.169 41.323 39.000 0.257 0.000 1.260 439 F HN 0.737 nan 8.300 nan 0.000 0.465 440 R N 1.391 122.079 120.500 0.313 0.000 2.476 440 R HA 0.693 5.034 4.340 0.002 0.000 0.305 440 R C -1.126 175.284 176.300 0.185 0.000 0.965 440 R CA 0.034 56.246 56.100 0.188 0.000 0.867 440 R CB 1.938 32.290 30.300 0.086 0.000 1.176 440 R HN 0.910 nan 8.270 nan 0.000 0.447 441 T N 2.979 117.643 114.554 0.184 0.000 2.637 441 T HA 0.506 4.857 4.350 0.002 0.000 0.303 441 T C -1.377 173.392 174.700 0.114 0.000 1.288 441 T CA -0.589 61.628 62.100 0.196 0.000 1.040 441 T CB 0.764 69.757 68.868 0.207 0.000 1.644 441 T HN 0.538 nan 8.240 nan 0.000 0.480 442 I N -0.050 120.544 120.570 0.039 0.000 2.603 442 I HA 0.704 4.876 4.170 0.002 0.000 0.300 442 I C -0.267 175.752 176.117 -0.163 0.000 1.017 442 I CA -1.101 60.133 61.300 -0.110 0.000 1.098 442 I CB 1.519 39.357 38.000 -0.269 0.000 1.279 442 I HN 0.547 nan 8.210 nan 0.000 0.437 443 K N 5.750 126.023 120.400 -0.210 0.000 2.416 443 K HA 0.304 4.626 4.320 0.002 0.000 0.283 443 K C -2.251 174.139 176.600 -0.350 0.000 1.037 443 K CA -1.319 54.748 56.287 -0.366 0.000 0.995 443 K CB 0.473 32.676 32.500 -0.495 0.000 0.938 443 K HN 0.499 nan 8.250 nan 0.000 0.475 444 P HA 0.099 nan 4.420 nan 0.000 0.274 444 P C -0.323 176.850 177.300 -0.212 0.000 1.231 444 P CA -0.410 62.537 63.100 -0.256 0.000 0.790 444 P CB 1.125 32.695 31.700 -0.217 0.000 0.951 445 G N 2.211 110.935 108.800 -0.127 0.000 2.476 445 G HA2 0.499 4.460 3.960 0.002 0.000 0.286 445 G HA3 0.499 4.460 3.960 0.002 0.000 0.286 445 G C -2.628 172.326 174.900 0.091 0.000 1.177 445 G CA -1.443 43.642 45.100 -0.025 0.000 0.870 445 G HN 0.311 nan 8.290 nan 0.000 0.528 446 P HA 0.316 nan 4.420 nan 0.000 0.273 446 P C -1.214 176.285 177.300 0.331 0.000 1.250 446 P CA 0.013 63.207 63.100 0.157 0.000 0.793 446 P CB 0.353 32.147 31.700 0.156 0.000 1.011 447 Y N -3.388 117.075 120.300 0.271 0.000 2.521 447 Y HA 0.625 5.176 4.550 0.003 0.000 0.332 447 Y C -3.188 172.600 175.900 -0.187 0.000 1.121 447 Y CA -3.242 54.852 58.100 -0.010 0.000 1.037 447 Y CB 0.533 38.930 38.460 -0.104 0.000 1.330 447 Y HN 0.183 nan 8.280 nan 0.000 0.452 448 P HA 0.243 nan 4.420 nan 0.000 0.281 448 P C -1.131 176.043 177.300 -0.210 0.000 1.249 448 P CA 0.156 62.596 63.100 -1.098 0.000 0.810 448 P CB 1.332 31.928 31.700 -1.841 0.000 1.008 449 W N 1.098 122.154 121.300 -0.407 0.000 3.167 449 W HA 0.415 5.076 4.660 0.001 0.000 0.324 449 W C -1.041 175.396 176.519 -0.136 0.000 1.230 449 W CA -1.171 56.082 57.345 -0.153 0.000 1.184 449 W CB 0.516 29.966 29.460 -0.016 0.000 1.414 449 W HN 0.219 nan 8.180 nan 0.000 0.551 450 R N 2.969 123.419 120.500 -0.083 0.000 2.609 450 R HA 0.075 4.416 4.340 0.002 0.000 0.271 450 R C -0.110 175.960 176.300 -0.383 0.000 1.403 450 R CA 0.215 56.181 56.100 -0.224 0.000 1.138 450 R CB 0.012 30.265 30.300 -0.078 0.000 1.142 450 R HN 0.502 nan 8.270 nan 0.000 0.559 451 N N 0.956 119.226 118.700 -0.716 0.000 2.833 451 N HA 0.148 4.889 4.740 0.002 0.000 0.168 451 N C 0.583 175.849 175.510 -0.407 0.000 1.383 451 N CA 0.315 52.933 53.050 -0.720 0.000 1.103 451 N CB 0.134 37.786 38.487 -1.391 0.000 1.235 451 N HN 0.360 nan 8.380 nan 0.000 0.437 452 G N -0.296 108.256 108.800 -0.413 0.000 2.588 452 G HA2 0.291 4.252 3.960 0.002 0.000 0.281 452 G HA3 0.291 4.252 3.960 0.002 0.000 0.281 452 G C -1.779 172.983 174.900 -0.229 0.000 1.236 452 G CA -0.674 44.288 45.100 -0.230 0.000 0.969 452 G HN 0.342 nan 8.290 nan 0.000 0.504 453 P HA -0.018 nan 4.420 nan 0.000 0.225 453 P C 0.484 177.729 177.300 -0.091 0.000 1.148 453 P CA 1.095 64.133 63.100 -0.103 0.000 0.779 453 P CB 0.338 32.005 31.700 -0.055 0.000 0.780 454 N N -0.516 118.134 118.700 -0.083 0.000 2.651 454 N HA 0.065 4.806 4.740 0.002 0.000 0.277 454 N C -1.457 174.070 175.510 0.028 0.000 1.787 454 N CA -0.187 52.870 53.050 0.011 0.000 0.818 454 N CB -0.191 38.368 38.487 0.120 0.000 1.316 454 N HN -0.279 nan 8.380 nan 0.000 0.503 455 D N 0.330 120.595 120.400 -0.224 0.000 2.210 455 D HA 0.331 4.972 4.640 0.002 0.000 0.249 455 D C -0.633 175.544 176.300 -0.205 0.000 1.078 455 D CA 0.334 54.215 54.000 -0.198 0.000 0.875 455 D CB 0.736 41.205 40.800 -0.552 0.000 1.175 455 D HN 0.252 nan 8.370 nan 0.000 0.440 456 W N 1.803 123.184 121.300 0.134 0.000 2.900 456 W HA 0.297 4.958 4.660 0.002 0.000 0.336 456 W C 0.182 176.741 176.519 0.068 0.000 1.064 456 W CA -0.891 56.536 57.345 0.137 0.000 1.237 456 W CB 1.177 30.649 29.460 0.020 0.000 1.391 456 W HN -0.097 nan 8.180 nan 0.000 0.468 457 R N 2.861 123.369 120.500 0.014 0.000 2.490 457 R HA 0.305 4.646 4.340 0.002 0.000 0.280 457 R C -2.254 174.003 176.300 -0.072 0.000 1.077 457 R CA -2.001 53.941 56.100 -0.264 0.000 1.065 457 R CB -0.068 29.759 30.300 -0.788 0.000 1.003 457 R HN 0.100 nan 8.270 nan 0.000 0.470 458 P HA 0.044 nan 4.420 nan 0.000 0.272 458 P C -0.624 176.808 177.300 0.220 0.000 1.230 458 P CA -0.264 62.870 63.100 0.057 0.000 0.788 458 P CB 0.472 32.149 31.700 -0.037 0.000 0.949 459 A N 2.452 125.384 122.820 0.186 0.000 2.540 459 A HA 0.307 4.628 4.320 0.002 0.000 0.239 459 A C 0.337 178.145 177.584 0.374 0.000 1.061 459 A CA 0.562 52.704 52.037 0.175 0.000 0.758 459 A CB -0.725 18.291 19.000 0.028 0.000 0.991 459 A HN 0.792 nan 8.150 nan 0.000 0.502 460 H N -0.293 118.860 119.070 0.138 0.000 3.037 460 H HA 0.636 5.193 4.556 0.002 0.000 0.355 460 H C -1.888 173.325 175.328 -0.192 0.000 1.263 460 H CA -1.114 54.865 56.048 -0.116 0.000 1.129 460 H CB 0.924 30.488 29.762 -0.331 0.000 1.861 460 H HN 0.447 nan 8.280 nan 0.000 0.546 461 I N 2.555 122.947 120.570 -0.297 0.000 2.433 461 I HA 0.181 4.352 4.170 0.002 0.000 0.292 461 I C 0.018 175.914 176.117 -0.369 0.000 1.001 461 I CA -0.683 60.450 61.300 -0.278 0.000 1.119 461 I CB 1.540 39.465 38.000 -0.125 0.000 1.289 461 I HN 0.443 nan 8.210 nan 0.000 0.438 462 H N 5.893 124.637 119.070 -0.543 0.000 2.610 462 H HA 0.364 4.921 4.556 0.002 0.000 0.336 462 H C -1.113 173.758 175.328 -0.762 0.000 1.087 462 H CA 0.225 55.753 56.048 -0.866 0.000 1.405 462 H CB 1.183 29.709 29.762 -2.060 0.000 1.460 462 H HN 0.288 nan 8.280 nan 0.000 0.538 463 F N 0.029 119.731 119.950 -0.413 0.000 2.563 463 F HA 0.461 4.990 4.527 0.003 0.000 0.316 463 F C 0.573 176.390 175.800 0.028 0.000 1.076 463 F CA -0.692 57.215 58.000 -0.156 0.000 0.921 463 F CB 2.441 41.409 39.000 -0.053 0.000 1.209 463 F HN 0.550 nan 8.300 nan 0.000 0.462 464 G N 2.842 111.815 108.800 0.287 0.000 2.666 464 G HA2 0.689 4.650 3.960 0.002 0.000 0.303 464 G HA3 0.689 4.650 3.960 0.002 0.000 0.303 464 G C -1.850 173.174 174.900 0.207 0.000 1.412 464 G CA -0.491 44.769 45.100 0.267 0.000 0.979 464 G HN 0.393 nan 8.290 nan 0.000 0.507 465 I N 1.815 122.491 120.570 0.176 0.000 2.466 465 I HA 0.280 4.451 4.170 0.002 0.000 0.289 465 I C 1.307 177.498 176.117 0.123 0.000 1.026 465 I CA -0.619 60.767 61.300 0.143 0.000 1.078 465 I CB 2.123 40.197 38.000 0.124 0.000 1.249 465 I HN 0.569 nan 8.210 nan 0.000 0.429 466 S N 4.457 120.242 115.700 0.142 0.000 2.325 466 S HA 0.347 4.818 4.470 0.002 0.000 0.213 466 S C 1.150 175.818 174.600 0.114 0.000 1.031 466 S CA 0.605 58.909 58.200 0.173 0.000 0.984 466 S CB -0.783 62.617 63.200 0.333 0.000 0.939 466 S HN 1.513 nan 8.310 nan 0.000 0.438 467 G N 1.630 110.497 108.800 0.113 0.000 2.725 467 G HA2 -0.129 3.832 3.960 0.002 0.000 0.220 467 G HA3 -0.129 3.832 3.960 0.002 0.000 0.220 467 G C -2.031 172.905 174.900 0.059 0.000 1.357 467 G CA -0.199 44.943 45.100 0.070 0.000 0.866 467 G HN 0.438 nan 8.290 nan 0.000 0.548 468 P HA 0.142 nan 4.420 nan 0.000 0.233 468 P C 0.731 178.043 177.300 0.019 0.000 1.167 468 P CA 1.870 65.018 63.100 0.080 0.000 0.770 468 P CB 0.115 31.936 31.700 0.201 0.000 0.837 469 S N -1.126 114.506 115.700 -0.113 0.000 2.643 469 S HA 0.340 4.811 4.470 0.002 0.000 0.270 469 S C 0.891 175.393 174.600 -0.164 0.000 1.166 469 S CA -0.708 57.394 58.200 -0.164 0.000 0.815 469 S CB 0.195 63.217 63.200 -0.296 0.000 1.139 469 S HN -0.036 nan 8.310 nan 0.000 0.472 470 I N -1.119 119.380 120.570 -0.118 0.000 2.676 470 I HA 0.238 4.409 4.170 0.002 0.000 0.259 470 I C 2.153 178.197 176.117 -0.122 0.000 1.194 470 I CA 1.079 62.334 61.300 -0.076 0.000 1.473 470 I CB -0.679 37.300 38.000 -0.035 0.000 1.096 470 I HN 0.664 nan 8.210 nan 0.000 0.443 471 A N 2.003 124.689 122.820 -0.224 0.000 1.969 471 A HA -0.134 4.187 4.320 0.002 0.000 0.218 471 A C 2.454 179.873 177.584 -0.275 0.000 1.169 471 A CA 2.155 54.036 52.037 -0.260 0.000 0.635 471 A CB -1.127 17.633 19.000 -0.400 0.000 0.810 471 A HN 0.633 nan 8.150 nan 0.000 0.445 472 T N -2.300 112.045 114.554 -0.349 0.000 3.054 472 T HA 0.091 4.442 4.350 0.002 0.000 0.259 472 T C 0.954 175.612 174.700 -0.070 0.000 1.092 472 T CA 0.597 62.570 62.100 -0.212 0.000 1.121 472 T CB -0.377 68.361 68.868 -0.217 0.000 0.912 472 T HN 0.327 nan 8.240 nan 0.000 0.489 473 K N 1.662 122.032 120.400 -0.051 0.000 2.550 473 K HA 0.253 4.574 4.320 0.002 0.000 0.280 473 K C -0.775 175.845 176.600 0.034 0.000 0.987 473 K CA -0.171 56.126 56.287 0.016 0.000 1.048 473 K CB -0.114 32.406 32.500 0.033 0.000 0.879 473 K HN 0.394 nan 8.250 nan 0.000 0.491 474 L N 4.945 126.212 121.223 0.074 0.000 2.472 474 L HA 0.583 4.924 4.340 0.002 0.000 0.260 474 L C -1.621 175.329 176.870 0.134 0.000 0.963 474 L CA -0.526 54.371 54.840 0.094 0.000 0.829 474 L CB 1.663 43.787 42.059 0.107 0.000 1.348 474 L HN 0.798 nan 8.230 nan 0.000 0.408 475 I N 3.020 123.673 120.570 0.139 0.000 2.509 475 I HA 0.676 4.848 4.170 0.002 0.000 0.293 475 I C -0.239 175.970 176.117 0.152 0.000 1.020 475 I CA -0.166 61.243 61.300 0.182 0.000 1.088 475 I CB 2.258 40.393 38.000 0.224 0.000 1.267 475 I HN 0.722 nan 8.210 nan 0.000 0.430 476 T N 4.185 118.824 114.554 0.141 0.000 2.645 476 T HA 0.480 4.831 4.350 0.002 0.000 0.300 476 T C -1.858 172.811 174.700 -0.053 0.000 1.210 476 T CA -0.472 61.667 62.100 0.065 0.000 1.034 476 T CB 1.812 70.734 68.868 0.090 0.000 1.537 476 T HN 0.589 nan 8.240 nan 0.000 0.492 477 Q N 0.979 120.645 119.800 -0.223 0.000 2.359 477 Q HA 0.573 4.914 4.340 0.002 0.000 0.274 477 Q C -1.451 174.033 176.000 -0.860 0.000 1.074 477 Q CA -0.693 54.778 55.803 -0.553 0.000 0.810 477 Q CB 3.051 31.369 28.738 -0.700 0.000 1.342 477 Q HN 0.628 nan 8.270 nan 0.000 0.427 478 L N 2.069 122.689 121.223 -1.006 0.000 2.309 478 L HA 0.564 4.905 4.340 0.002 0.000 0.282 478 L C -1.618 174.525 176.870 -1.212 0.000 1.036 478 L CA -0.477 53.568 54.840 -1.325 0.000 0.806 478 L CB 0.598 41.762 42.059 -1.492 0.000 1.220 478 L HN 0.594 nan 8.230 nan 0.000 0.429 479 Y N 3.114 123.049 120.300 -0.608 0.000 2.587 479 Y HA 0.530 5.081 4.550 0.002 0.000 0.337 479 Y C -0.684 174.834 175.900 -0.636 0.000 1.065 479 Y CA -0.746 57.093 58.100 -0.435 0.000 1.126 479 Y CB 1.438 39.774 38.460 -0.206 0.000 1.279 479 Y HN 0.352 nan 8.280 nan 0.000 0.489 480 F N 0.258 120.198 119.950 -0.018 0.000 2.420 480 F HA 0.284 4.811 4.527 0.001 0.000 0.342 480 F C 0.435 176.253 175.800 0.029 0.000 1.113 480 F CA -1.194 56.746 58.000 -0.101 0.000 1.059 480 F CB 1.132 39.980 39.000 -0.254 0.000 1.128 480 F HN 0.440 nan 8.300 nan 0.000 0.475 481 E N 1.855 122.215 120.200 0.266 0.000 2.765 481 E HA 0.195 4.547 4.350 0.002 0.000 0.256 481 E C 1.257 177.965 176.600 0.181 0.000 0.935 481 E CA 1.285 57.816 56.400 0.219 0.000 0.954 481 E CB 0.150 30.023 29.700 0.288 0.000 0.908 481 E HN 0.918 nan 8.360 nan 0.000 0.500 482 G N 4.098 112.965 108.800 0.111 0.000 2.205 482 G HA2 -0.327 3.634 3.960 0.002 0.000 0.261 482 G HA3 -0.327 3.634 3.960 0.002 0.000 0.261 482 G C 0.128 175.059 174.900 0.051 0.000 0.980 482 G CA 0.192 45.336 45.100 0.073 0.000 0.632 482 G HN 0.749 nan 8.290 nan 0.000 0.533 483 D N 1.779 122.218 120.400 0.066 0.000 2.479 483 D HA 0.177 4.818 4.640 0.002 0.000 0.257 483 D C 0.220 176.517 176.300 -0.005 0.000 1.230 483 D CA -0.774 53.248 54.000 0.036 0.000 0.912 483 D CB 1.116 41.960 40.800 0.073 0.000 1.130 483 D HN 0.275 nan 8.370 nan 0.000 0.515 484 P HA -0.118 nan 4.420 nan 0.000 0.225 484 P C 1.719 178.991 177.300 -0.047 0.000 1.148 484 P CA 0.584 63.664 63.100 -0.035 0.000 0.779 484 P CB 0.337 32.014 31.700 -0.039 0.000 0.780 485 L N -0.988 120.205 121.223 -0.049 0.000 2.217 485 L HA -0.071 4.270 4.340 0.002 0.000 0.211 485 L C 2.667 179.481 176.870 -0.093 0.000 1.107 485 L CA 0.657 55.468 54.840 -0.049 0.000 0.783 485 L CB -0.715 41.330 42.059 -0.022 0.000 0.919 485 L HN -0.139 nan 8.230 nan 0.000 0.442 486 I N 0.646 121.137 120.570 -0.132 0.000 2.113 486 I HA -0.264 3.907 4.170 0.002 0.000 0.242 486 I C -0.389 175.610 176.117 -0.196 0.000 1.064 486 I CA 1.623 62.782 61.300 -0.235 0.000 1.320 486 I CB -1.735 36.124 38.000 -0.236 0.000 1.028 486 I HN 0.256 nan 8.210 nan 0.000 0.406 487 P HA -0.090 nan 4.420 nan 0.000 0.230 487 P C 1.383 178.637 177.300 -0.076 0.000 1.158 487 P CA 1.425 64.469 63.100 -0.094 0.000 0.769 487 P CB -0.063 31.598 31.700 -0.064 0.000 0.807 488 M N -2.476 117.082 119.600 -0.069 0.000 2.382 488 M HA 0.088 4.569 4.480 0.002 0.000 0.247 488 M C 0.564 176.853 176.300 -0.019 0.000 1.104 488 M CA -0.065 55.216 55.300 -0.032 0.000 1.030 488 M CB 0.087 32.683 32.600 -0.007 0.000 1.424 488 M HN -0.134 nan 8.290 nan 0.000 0.486 489 C N 2.967 122.229 119.300 -0.064 0.000 2.482 489 C HA 0.215 4.676 4.460 0.002 0.000 0.378 489 C C -1.086 173.877 174.990 -0.045 0.000 1.284 489 C CA -1.534 57.455 59.018 -0.049 0.000 1.826 489 C CB 0.355 27.985 27.740 -0.182 0.000 2.473 489 C HN 0.259 nan 8.230 nan 0.000 0.562 490 P HA -0.092 nan 4.420 nan 0.000 0.218 490 P C 1.399 178.683 177.300 -0.027 0.000 1.148 490 P CA 1.523 64.653 63.100 0.050 0.000 0.822 490 P CB 0.064 31.849 31.700 0.141 0.000 0.784 491 I N -1.401 119.076 120.570 -0.154 0.000 2.252 491 I HA -0.173 3.998 4.170 0.002 0.000 0.245 491 I C 2.129 178.127 176.117 -0.198 0.000 1.102 491 I CA 1.162 62.263 61.300 -0.332 0.000 1.385 491 I CB -0.561 37.083 38.000 -0.594 0.000 1.064 491 I HN -0.177 nan 8.210 nan 0.000 0.414 492 V N 0.958 120.741 119.914 -0.218 0.000 2.343 492 V HA -0.270 3.851 4.120 0.002 0.000 0.247 492 V C 2.166 178.175 176.094 -0.142 0.000 1.051 492 V CA 1.761 63.926 62.300 -0.225 0.000 1.036 492 V CB -0.636 30.947 31.823 -0.401 0.000 0.654 492 V HN 0.386 nan 8.190 nan 0.000 0.451 493 K N 0.827 121.161 120.400 -0.111 0.000 2.515 493 K HA -0.074 4.247 4.320 0.002 0.000 0.196 493 K C 2.160 178.739 176.600 -0.035 0.000 1.038 493 K CA 1.131 57.378 56.287 -0.068 0.000 0.967 493 K CB -0.224 32.247 32.500 -0.048 0.000 0.780 493 K HN 0.664 nan 8.250 nan 0.000 0.483 494 S N 0.817 116.501 115.700 -0.026 0.000 2.442 494 S HA -0.091 4.380 4.470 0.002 0.000 0.236 494 S C 0.899 175.495 174.600 -0.008 0.000 1.007 494 S CA 0.501 58.714 58.200 0.021 0.000 0.965 494 S CB -0.435 62.801 63.200 0.060 0.000 0.773 494 S HN 0.170 nan 8.310 nan 0.000 0.504 495 I N 1.930 122.466 120.570 -0.057 0.000 2.301 495 I HA 0.331 4.502 4.170 0.002 0.000 0.292 495 I C 1.404 177.453 176.117 -0.113 0.000 1.046 495 I CA -0.304 60.930 61.300 -0.109 0.000 1.282 495 I CB 1.140 39.033 38.000 -0.178 0.000 1.409 495 I HN 0.201 nan 8.210 nan 0.000 0.484 496 A N 5.352 128.117 122.820 -0.092 0.000 1.969 496 A HA -0.149 4.172 4.320 0.002 0.000 0.218 496 A C 1.096 178.625 177.584 -0.092 0.000 1.169 496 A CA 0.939 52.935 52.037 -0.067 0.000 0.635 496 A CB -0.395 18.590 19.000 -0.025 0.000 0.810 496 A HN 0.824 nan 8.150 nan 0.000 0.445 497 N N 0.144 118.745 118.700 -0.166 0.000 2.422 497 N HA 0.222 4.964 4.740 0.002 0.000 0.266 497 N C -1.670 173.705 175.510 -0.226 0.000 1.007 497 N CA -1.829 51.115 53.050 -0.177 0.000 0.941 497 N CB 1.601 39.985 38.487 -0.171 0.000 1.115 497 N HN -0.026 nan 8.380 nan 0.000 0.492 498 P HA -0.184 nan 4.420 nan 0.000 0.216 498 P C 0.332 177.564 177.300 -0.114 0.000 1.150 498 P CA 1.431 64.468 63.100 -0.105 0.000 0.843 498 P CB 0.343 32.012 31.700 -0.052 0.000 0.787 499 E N 0.273 120.418 120.200 -0.092 0.000 2.153 499 E HA -0.101 4.250 4.350 0.002 0.000 0.194 499 E C 2.317 178.826 176.600 -0.152 0.000 0.988 499 E CA 1.480 57.871 56.400 -0.015 0.000 0.811 499 E CB -0.874 28.931 29.700 0.176 0.000 0.746 499 E HN 0.244 nan 8.360 nan 0.000 0.466 500 A N 0.396 122.856 122.820 -0.600 0.000 1.930 500 A HA -0.122 4.199 4.320 0.002 0.000 0.217 500 A C 2.421 179.778 177.584 -0.378 0.000 1.175 500 A CA 1.093 52.565 52.037 -0.942 0.000 0.627 500 A CB -0.562 17.473 19.000 -1.608 0.000 0.815 500 A HN 0.144 nan 8.150 nan 0.000 0.443 501 V N 0.172 119.925 119.914 -0.268 0.000 2.343 501 V HA -0.284 3.837 4.120 0.002 0.000 0.247 501 V C 2.671 178.741 176.094 -0.040 0.000 1.051 501 V CA 2.014 64.236 62.300 -0.130 0.000 1.036 501 V CB -0.829 30.918 31.823 -0.127 0.000 0.654 501 V HN 0.525 nan 8.190 nan 0.000 0.451 502 Q N -0.077 119.702 119.800 -0.036 0.000 2.197 502 Q HA -0.276 4.065 4.340 0.002 0.000 0.207 502 Q C 2.214 178.249 176.000 0.059 0.000 0.984 502 Q CA 1.657 57.472 55.803 0.021 0.000 0.869 502 Q CB -0.502 28.256 28.738 0.032 0.000 0.906 502 Q HN 0.697 nan 8.270 nan 0.000 0.426 503 Q N -0.333 119.499 119.800 0.054 0.000 2.364 503 Q HA -0.031 4.310 4.340 0.002 0.000 0.207 503 Q C 1.578 177.662 176.000 0.139 0.000 0.970 503 Q CA 0.513 56.365 55.803 0.083 0.000 0.888 503 Q CB 0.136 28.939 28.738 0.109 0.000 0.951 503 Q HN 0.384 nan 8.270 nan 0.000 0.469 504 L N 0.120 121.437 121.223 0.158 0.000 2.607 504 L HA 0.217 4.558 4.340 0.002 0.000 0.228 504 L C 0.441 177.400 176.870 0.149 0.000 1.123 504 L CA -0.144 54.828 54.840 0.220 0.000 0.890 504 L CB 0.347 42.497 42.059 0.153 0.000 1.103 504 L HN 0.083 nan 8.230 nan 0.000 0.468 505 I N 1.089 121.754 120.570 0.159 0.000 2.325 505 I HA 0.263 4.434 4.170 0.002 0.000 0.291 505 I C 0.646 176.839 176.117 0.126 0.000 1.019 505 I CA -0.371 60.983 61.300 0.091 0.000 1.302 505 I CB 1.348 39.405 38.000 0.094 0.000 1.401 505 I HN -0.030 nan 8.210 nan 0.000 0.485 506 A N 7.855 130.665 122.820 -0.017 0.000 2.409 506 A HA 0.377 4.698 4.320 0.002 0.000 0.262 506 A C -0.089 177.660 177.584 0.275 0.000 1.113 506 A CA -0.500 51.606 52.037 0.116 0.000 0.790 506 A CB 0.246 19.164 19.000 -0.137 0.000 1.046 506 A HN 0.550 nan 8.150 nan 0.000 0.496 507 K N 2.051 122.617 120.400 0.277 0.000 2.156 507 K HA 0.305 4.626 4.320 0.002 0.000 0.271 507 K C -0.380 176.305 176.600 0.141 0.000 0.995 507 K CA -0.761 55.654 56.287 0.214 0.000 0.890 507 K CB 1.578 34.149 32.500 0.118 0.000 1.073 507 K HN 0.636 nan 8.250 nan 0.000 0.454 508 L N 2.264 123.494 121.223 0.011 0.000 2.499 508 L HA 0.006 4.347 4.340 0.002 0.000 0.273 508 L C -0.153 176.592 176.870 -0.208 0.000 1.195 508 L CA 0.720 55.319 54.840 -0.402 0.000 0.882 508 L CB 0.143 42.033 42.059 -0.281 0.000 1.133 508 L HN 0.482 nan 8.230 nan 0.000 0.483 509 D N 5.137 125.384 120.400 -0.255 0.000 2.438 509 D HA 0.185 4.827 4.640 0.002 0.000 0.257 509 D C 0.766 177.004 176.300 -0.104 0.000 1.148 509 D CA -0.399 53.535 54.000 -0.111 0.000 0.902 509 D CB 0.773 41.544 40.800 -0.048 0.000 1.062 509 D HN 0.529 nan 8.370 nan 0.000 0.518 510 M N 1.515 121.063 119.600 -0.085 0.000 2.229 510 M HA -0.091 4.390 4.480 0.002 0.000 0.264 510 M C 1.337 177.611 176.300 -0.043 0.000 1.063 510 M CA 0.739 56.000 55.300 -0.064 0.000 1.114 510 M CB -0.677 31.894 32.600 -0.050 0.000 1.387 510 M HN 0.376 nan 8.290 nan 0.000 0.420 511 N N 0.750 119.428 118.700 -0.037 0.000 2.166 511 N HA -0.163 4.578 4.740 0.002 0.000 0.186 511 N C 1.268 176.761 175.510 -0.029 0.000 1.019 511 N CA 1.188 54.221 53.050 -0.028 0.000 0.856 511 N CB -0.446 38.026 38.487 -0.025 0.000 0.993 511 N HN 0.372 nan 8.380 nan 0.000 0.426 512 N N 0.317 118.999 118.700 -0.030 0.000 2.336 512 N HA 0.140 4.881 4.740 0.002 0.000 0.189 512 N C -0.278 175.224 175.510 -0.013 0.000 1.113 512 N CA -0.155 52.881 53.050 -0.023 0.000 0.858 512 N CB 0.224 38.699 38.487 -0.020 0.000 0.970 512 N HN 0.156 nan 8.380 nan 0.000 0.471 513 A N 0.093 122.901 122.820 -0.020 0.000 2.366 513 A HA 0.351 4.672 4.320 0.002 0.000 0.249 513 A C -0.160 177.421 177.584 -0.004 0.000 1.084 513 A CA -0.262 51.769 52.037 -0.010 0.000 0.794 513 A CB 0.170 19.155 19.000 -0.024 0.000 1.034 513 A HN 0.255 nan 8.150 nan 0.000 0.491 514 N N 1.522 120.225 118.700 0.005 0.000 2.485 514 N HA 0.408 5.149 4.740 0.002 0.000 0.243 514 N C -2.852 172.660 175.510 0.003 0.000 0.987 514 N CA -1.497 51.556 53.050 0.006 0.000 0.940 514 N CB 0.981 39.476 38.487 0.013 0.000 1.122 514 N HN 0.270 nan 8.380 nan 0.000 0.509 515 P HA -0.016 nan 4.420 nan 0.000 0.263 515 P C 0.446 177.746 177.300 0.000 0.000 1.175 515 P CA 0.244 63.343 63.100 -0.003 0.000 0.761 515 P CB 0.382 32.080 31.700 -0.004 0.000 0.794 516 M N -0.414 119.186 119.600 -0.001 0.000 2.762 516 M HA -0.261 4.220 4.480 0.002 0.000 0.190 516 M C 0.287 176.589 176.300 0.003 0.000 0.586 516 M CA 1.395 56.695 55.300 0.000 0.000 0.620 516 M CB -2.015 30.585 32.600 -0.000 0.000 2.269 516 M HN 0.504 nan 8.290 nan 0.000 0.563 517 D N -0.422 119.981 120.400 0.005 0.000 3.018 517 D HA 0.242 4.883 4.640 0.002 0.000 0.198 517 D C 0.080 176.388 176.300 0.014 0.000 1.474 517 D CA 1.606 55.612 54.000 0.009 0.000 1.429 517 D CB 0.789 41.596 40.800 0.011 0.000 1.289 517 D HN 0.588 nan 8.370 nan 0.000 0.310 518 C N 0.717 120.028 119.300 0.018 0.000 3.170 518 C HA 0.767 5.228 4.460 0.002 0.000 0.319 518 C C -0.013 174.994 174.990 0.028 0.000 1.260 518 C CA -1.313 57.723 59.018 0.030 0.000 1.374 518 C CB 0.241 28.008 27.740 0.045 0.000 1.739 518 C HN 0.330 nan 8.230 nan 0.000 0.479 519 L N 1.826 123.072 121.223 0.039 0.000 2.490 519 L HA 0.774 5.115 4.340 0.002 0.000 0.245 519 L C 0.699 177.596 176.870 0.046 0.000 1.185 519 L CA 0.109 54.960 54.840 0.018 0.000 0.813 519 L CB 1.031 43.102 42.059 0.021 0.000 1.233 519 L HN 1.114 nan 8.230 nan 0.000 0.489 520 A N 0.059 122.855 122.820 -0.039 0.000 2.547 520 A HA 0.678 4.999 4.320 0.002 0.000 0.297 520 A C -1.926 175.548 177.584 -0.182 0.000 1.056 520 A CA -0.369 51.675 52.037 0.013 0.000 0.688 520 A CB 1.049 20.062 19.000 0.022 0.000 1.282 520 A HN 0.458 nan 8.150 nan 0.000 0.400 521 Y N 0.226 120.615 120.300 0.149 0.000 2.485 521 Y HA 0.719 5.270 4.550 0.001 0.000 0.345 521 Y C 0.369 176.357 175.900 0.146 0.000 0.998 521 Y CA -0.464 57.733 58.100 0.162 0.000 1.059 521 Y CB 2.121 40.716 38.460 0.226 0.000 1.234 521 Y HN 0.777 nan 8.280 nan 0.000 0.461 522 R N 2.656 123.306 120.500 0.250 0.000 2.338 522 R HA 0.533 4.875 4.340 0.002 0.000 0.317 522 R C -2.264 174.207 176.300 0.285 0.000 0.968 522 R CA -0.581 55.638 56.100 0.198 0.000 0.849 522 R CB 0.409 30.778 30.300 0.114 0.000 1.128 522 R HN 0.547 nan 8.270 nan 0.000 0.448 523 F N 4.527 124.533 119.950 0.093 0.000 2.716 523 F HA 0.413 4.941 4.527 0.001 0.000 0.354 523 F C -1.269 174.583 175.800 0.087 0.000 1.168 523 F CA -0.974 57.052 58.000 0.043 0.000 1.045 523 F CB 1.145 40.116 39.000 -0.049 0.000 1.311 523 F HN 0.555 nan 8.300 nan 0.000 0.477 524 D N 6.026 126.239 120.400 -0.311 0.000 2.264 524 D HA 0.490 5.131 4.640 0.002 0.000 0.249 524 D C -0.206 175.744 176.300 -0.583 0.000 1.070 524 D CA 0.222 54.050 54.000 -0.286 0.000 0.912 524 D CB 2.247 42.957 40.800 -0.150 0.000 1.193 524 D HN 0.428 nan 8.370 nan 0.000 0.427 525 I N 0.815 121.176 120.570 -0.349 0.000 2.498 525 I HA 0.243 4.414 4.170 0.002 0.000 0.290 525 I C -0.609 175.415 176.117 -0.155 0.000 1.032 525 I CA -0.969 60.133 61.300 -0.331 0.000 1.073 525 I CB 2.246 40.092 38.000 -0.257 0.000 1.251 525 I HN -0.089 nan 8.210 nan 0.000 0.426 526 V N 6.761 126.603 119.914 -0.120 0.000 2.357 526 V HA 0.464 4.585 4.120 0.002 0.000 0.284 526 V C 0.073 176.159 176.094 -0.013 0.000 1.018 526 V CA -0.512 61.752 62.300 -0.060 0.000 0.841 526 V CB 1.406 33.190 31.823 -0.065 0.000 0.991 526 V HN 0.490 nan 8.190 nan 0.000 0.437 527 L N 3.778 125.007 121.223 0.009 0.000 2.358 527 L HA 0.611 4.952 4.340 0.002 0.000 0.268 527 L C 0.739 177.643 176.870 0.056 0.000 1.032 527 L CA -1.024 53.842 54.840 0.043 0.000 0.805 527 L CB 1.202 43.293 42.059 0.053 0.000 1.253 527 L HN 0.544 nan 8.230 nan 0.000 0.452 528 R N 0.406 120.954 120.500 0.080 0.000 2.566 528 R HA 0.047 4.388 4.340 0.002 0.000 0.273 528 R C 0.272 176.688 176.300 0.192 0.000 0.981 528 R CA 0.070 56.239 56.100 0.116 0.000 1.091 528 R CB 0.002 30.388 30.300 0.143 0.000 0.924 528 R HN 0.801 nan 8.270 nan 0.000 0.411 529 G N 1.781 110.637 108.800 0.094 0.000 2.398 529 G HA2 0.003 3.964 3.960 0.002 0.000 0.246 529 G HA3 0.003 3.964 3.960 0.002 0.000 0.246 529 G C -0.614 174.498 174.900 0.354 0.000 1.289 529 G CA -0.337 44.834 45.100 0.119 0.000 0.869 529 G HN 0.562 nan 8.290 nan 0.000 0.543 530 Q N 1.067 121.076 119.800 0.349 0.000 2.307 530 Q HA 0.522 4.863 4.340 0.002 0.000 0.262 530 Q C 0.229 176.135 176.000 -0.157 0.000 0.961 530 Q CA -0.879 54.866 55.803 -0.097 0.000 0.882 530 Q CB 1.021 29.713 28.738 -0.077 0.000 1.264 530 Q HN 0.776 nan 8.270 nan 0.000 0.446 531 R N 0.302 120.628 120.500 -0.290 0.000 2.888 531 R HA 0.775 5.116 4.340 0.002 0.000 0.264 531 R C -1.128 174.987 176.300 -0.308 0.000 1.045 531 R CA -0.836 55.079 56.100 -0.308 0.000 0.962 531 R CB 0.706 30.856 30.300 -0.250 0.000 1.210 531 R HN 0.362 nan 8.270 nan 0.000 0.479 532 K N 0.433 120.678 120.400 -0.258 0.000 2.154 532 K HA 0.284 4.605 4.320 0.002 0.000 0.264 532 K C 0.284 176.717 176.600 -0.278 0.000 1.008 532 K CA -0.091 56.064 56.287 -0.220 0.000 0.937 532 K CB 0.431 32.837 32.500 -0.157 0.000 1.002 532 K HN 0.782 nan 8.250 nan 0.000 0.469 533 T N -0.364 114.050 114.554 -0.232 0.000 2.856 533 T HA 0.488 4.839 4.350 0.002 0.000 0.306 533 T C 0.055 174.632 174.700 -0.206 0.000 1.062 533 T CA 0.321 62.273 62.100 -0.247 0.000 1.083 533 T CB 0.080 68.871 68.868 -0.128 0.000 0.984 533 T HN 1.176 nan 8.240 nan 0.000 0.542 534 H N -1.524 117.525 119.070 -0.034 0.000 3.085 534 H HA 0.411 4.968 4.556 0.002 0.000 0.356 534 H C -0.464 174.902 175.328 0.064 0.000 1.178 534 H CA -2.467 53.527 56.048 -0.091 0.000 1.214 534 H CB -0.473 29.265 29.762 -0.039 0.000 1.881 534 H HN 0.599 nan 8.280 nan 0.000 0.538 535 F N -0.753 119.297 119.950 0.165 0.000 3.019 535 F HA -0.265 4.263 4.527 0.002 0.000 0.259 535 F C 0.638 176.486 175.800 0.081 0.000 0.976 535 F CA 1.288 59.339 58.000 0.084 0.000 0.876 535 F CB -1.466 37.556 39.000 0.037 0.000 0.784 535 F HN 0.713 nan 8.300 nan 0.000 0.786 536 E N 0.000 120.300 120.200 0.166 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.468 56.400 0.113 0.000 0.976 536 E CB 0.000 29.735 29.700 0.058 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440