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 3pcn_1_M 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 0.000 177.298 177.300 -0.003 0.000 1.155 301 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 302 A N -0.100 122.717 122.820 -0.004 0.000 2.445 302 A HA 0.575 4.896 4.320 0.003 0.000 0.242 302 A C 0.398 177.987 177.584 0.007 0.000 1.075 302 A CA 0.886 52.925 52.037 0.002 0.000 0.777 302 A CB -0.369 18.633 19.000 0.002 0.000 1.013 302 A HN 1.040 nan 8.150 nan 0.000 0.493 303 Q N 0.689 120.496 119.800 0.012 0.000 2.356 303 Q HA 0.496 4.838 4.340 0.003 0.000 0.270 303 Q C -0.750 175.260 176.000 0.017 0.000 1.058 303 Q CA -0.265 55.544 55.803 0.010 0.000 0.802 303 Q CB 1.228 29.968 28.738 0.002 0.000 1.303 303 Q HN 0.866 nan 8.270 nan 0.000 0.444 304 D N 0.979 121.387 120.400 0.014 0.000 2.545 304 D HA 0.079 4.720 4.640 0.003 0.000 0.227 304 D C 0.481 176.777 176.300 -0.005 0.000 1.150 304 D CA 0.478 54.488 54.000 0.017 0.000 1.046 304 D CB 0.027 40.838 40.800 0.018 0.000 1.098 304 D HN 0.645 nan 8.370 nan 0.000 0.502 305 N N -0.259 118.432 118.700 -0.014 0.000 2.348 305 N HA 0.048 4.790 4.740 0.003 0.000 0.183 305 N C 0.038 175.493 175.510 -0.092 0.000 1.094 305 N CA -0.286 52.736 53.050 -0.047 0.000 0.885 305 N CB 0.471 38.933 38.487 -0.041 0.000 1.065 305 N HN -0.029 nan 8.380 nan 0.000 0.472 306 S N -0.102 115.534 115.700 -0.107 0.000 2.722 306 S HA 0.593 5.065 4.470 0.003 0.000 0.292 306 S C -0.442 174.002 174.600 -0.260 0.000 1.135 306 S CA -0.778 57.270 58.200 -0.253 0.000 1.003 306 S CB 1.379 64.336 63.200 -0.404 0.000 1.067 306 S HN 0.080 nan 8.310 nan 0.000 0.546 307 R N 0.413 120.650 120.500 -0.439 0.000 2.673 307 R HA 0.504 4.846 4.340 0.003 0.000 0.281 307 R C -1.856 174.142 176.300 -0.503 0.000 0.991 307 R CA -0.462 55.468 56.100 -0.282 0.000 0.896 307 R CB 1.066 31.265 30.300 -0.168 0.000 1.201 307 R HN 0.534 nan 8.270 nan 0.000 0.457 308 F N 0.609 120.575 119.950 0.025 0.000 2.482 308 F HA 0.346 4.875 4.527 0.002 0.000 0.331 308 F C 0.680 176.503 175.800 0.038 0.000 1.115 308 F CA -1.027 56.998 58.000 0.043 0.000 0.955 308 F CB 1.596 40.617 39.000 0.035 0.000 1.136 308 F HN 0.020 nan 8.300 nan 0.000 0.452 309 V N 4.961 124.986 119.914 0.185 0.000 2.720 309 V HA -0.102 4.020 4.120 0.003 0.000 0.307 309 V C 0.662 176.815 176.094 0.100 0.000 1.071 309 V CA -0.198 62.158 62.300 0.093 0.000 1.199 309 V CB -0.330 31.493 31.823 -0.000 0.000 0.900 309 V HN 0.348 nan 8.190 nan 0.000 0.494 310 I N 5.064 125.677 120.570 0.072 0.000 2.710 310 I HA 0.092 4.263 4.170 0.003 0.000 0.286 310 I C 1.078 177.234 176.117 0.065 0.000 1.181 310 I CA 0.364 61.705 61.300 0.069 0.000 1.430 310 I CB -0.298 37.735 38.000 0.055 0.000 1.367 310 I HN 0.646 nan 8.210 nan 0.000 0.577 311 R N 3.228 123.774 120.500 0.077 0.000 2.590 311 R HA 0.027 4.369 4.340 0.003 0.000 0.274 311 R C -0.118 176.259 176.300 0.130 0.000 1.061 311 R CA -0.309 55.860 56.100 0.115 0.000 1.081 311 R CB 0.341 30.696 30.300 0.092 0.000 0.984 311 R HN 0.466 nan 8.270 nan 0.000 0.448 312 D N 2.129 122.640 120.400 0.185 0.000 2.428 312 D HA 0.074 4.715 4.640 0.003 0.000 0.221 312 D C 0.351 176.836 176.300 0.308 0.000 1.123 312 D CA -0.169 53.936 54.000 0.176 0.000 0.869 312 D CB 0.659 41.513 40.800 0.090 0.000 1.032 312 D HN 0.344 nan 8.370 nan 0.000 0.506 313 R N 2.508 123.138 120.500 0.216 0.000 2.313 313 R HA 0.105 4.447 4.340 0.003 0.000 0.199 313 R C 0.822 177.235 176.300 0.189 0.000 0.958 313 R CA 0.128 56.350 56.100 0.205 0.000 1.047 313 R CB 0.327 30.697 30.300 0.117 0.000 0.955 313 R HN 0.305 nan 8.270 nan 0.000 0.481 314 N N -0.605 118.212 118.700 0.196 0.000 2.325 314 N HA -0.080 4.661 4.740 0.003 0.000 0.182 314 N C 0.779 176.415 175.510 0.210 0.000 1.088 314 N CA 0.383 53.532 53.050 0.165 0.000 0.879 314 N CB 0.262 38.827 38.487 0.130 0.000 0.983 314 N HN 0.383 nan 8.380 nan 0.000 0.471 315 W N 1.613 122.929 121.300 0.026 0.000 2.526 315 W HA 0.037 4.698 4.660 0.001 0.000 0.294 315 W C 0.320 176.795 176.519 -0.074 0.000 1.181 315 W CA 0.632 57.948 57.345 -0.049 0.000 1.373 315 W CB -0.126 29.273 29.460 -0.102 0.000 1.112 315 W HN -0.020 nan 8.180 nan 0.000 0.545 316 H N 1.552 120.711 119.070 0.147 0.000 2.679 316 H HA 0.111 4.669 4.556 0.003 0.000 0.369 316 H C -1.769 173.563 175.328 0.006 0.000 1.178 316 H CA -0.838 55.238 56.048 0.046 0.000 1.419 316 H CB 0.142 29.965 29.762 0.101 0.000 1.458 316 H HN -0.141 nan 8.280 nan 0.000 0.605 317 P HA 0.002 nan 4.420 nan 0.000 0.269 317 P C 0.159 177.520 177.300 0.101 0.000 1.209 317 P CA -0.233 62.913 63.100 0.077 0.000 0.776 317 P CB 1.102 32.848 31.700 0.077 0.000 0.876 318 K N 1.360 121.807 120.400 0.079 0.000 2.120 318 K HA 0.276 4.597 4.320 0.003 0.000 0.245 318 K C 1.538 178.181 176.600 0.072 0.000 1.024 318 K CA -0.251 56.079 56.287 0.072 0.000 0.906 318 K CB 0.301 32.836 32.500 0.058 0.000 1.051 318 K HN 0.436 nan 8.250 nan 0.000 0.491 319 A N 0.993 123.846 122.820 0.056 0.000 1.872 319 A HA -0.085 4.237 4.320 0.003 0.000 0.214 319 A C 0.775 178.384 177.584 0.041 0.000 1.187 319 A CA 0.962 53.027 52.037 0.046 0.000 0.614 319 A CB -0.129 18.888 19.000 0.029 0.000 0.826 319 A HN 0.394 nan 8.150 nan 0.000 0.442 320 L N 1.987 123.232 121.223 0.036 0.000 2.259 320 L HA 0.461 4.802 4.340 0.003 0.000 0.288 320 L C -0.204 176.693 176.870 0.046 0.000 1.051 320 L CA 0.594 55.451 54.840 0.028 0.000 0.824 320 L CB 0.722 42.792 42.059 0.018 0.000 1.206 320 L HN 0.235 nan 8.230 nan 0.000 0.429 321 T N 2.649 117.241 114.554 0.064 0.000 3.209 321 T HA 0.388 4.740 4.350 0.003 0.000 0.366 321 T C -1.984 172.777 174.700 0.102 0.000 1.293 321 T CA -1.468 60.687 62.100 0.091 0.000 1.417 321 T CB 0.901 69.850 68.868 0.135 0.000 1.013 321 T HN 0.350 nan 8.240 nan 0.000 0.572 322 P HA -0.172 nan 4.420 nan 0.000 0.218 322 P C 1.062 178.402 177.300 0.067 0.000 1.150 322 P CA 1.244 64.371 63.100 0.045 0.000 0.841 322 P CB 0.125 31.839 31.700 0.024 0.000 0.784 323 D N -2.519 117.936 120.400 0.092 0.000 2.219 323 D HA -0.147 4.494 4.640 0.003 0.000 0.205 323 D C 0.630 177.042 176.300 0.186 0.000 0.970 323 D CA 0.855 54.913 54.000 0.097 0.000 0.851 323 D CB -0.580 40.264 40.800 0.074 0.000 0.943 323 D HN 0.242 nan 8.370 nan 0.000 0.488 324 Y N 2.645 122.990 120.300 0.076 0.000 2.714 324 Y HA 0.167 4.719 4.550 0.003 0.000 0.333 324 Y C 1.098 177.058 175.900 0.100 0.000 1.220 324 Y CA -1.126 57.064 58.100 0.151 0.000 1.513 324 Y CB -0.470 38.084 38.460 0.156 0.000 1.435 324 Y HN -0.250 nan 8.280 nan 0.000 0.489 325 K N 1.213 121.695 120.400 0.136 0.000 2.097 325 K HA -0.245 4.077 4.320 0.003 0.000 0.214 325 K C 1.681 178.205 176.600 -0.128 0.000 1.052 325 K CA 2.497 58.776 56.287 -0.014 0.000 0.932 325 K CB -0.096 32.390 32.500 -0.022 0.000 0.716 325 K HN 0.518 nan 8.250 nan 0.000 0.455 326 T N 0.621 115.024 114.554 -0.252 0.000 2.833 326 T HA -0.143 4.209 4.350 0.003 0.000 0.269 326 T C 2.011 176.490 174.700 -0.369 0.000 1.054 326 T CA 1.576 63.488 62.100 -0.313 0.000 1.135 326 T CB -0.283 68.422 68.868 -0.272 0.000 0.869 326 T HN 0.450 nan 8.240 nan 0.000 0.466 327 S N 1.201 116.586 115.700 -0.525 0.000 2.442 327 S HA -0.032 4.440 4.470 0.003 0.000 0.236 327 S C 1.990 176.509 174.600 -0.135 0.000 1.007 327 S CA 0.512 58.533 58.200 -0.299 0.000 0.965 327 S CB -0.774 62.296 63.200 -0.217 0.000 0.773 327 S HN 0.521 nan 8.310 nan 0.000 0.504 328 I N 2.053 122.556 120.570 -0.112 0.000 2.127 328 I HA -0.173 3.998 4.170 0.003 0.000 0.241 328 I C 2.933 179.021 176.117 -0.049 0.000 1.075 328 I CA 1.593 62.857 61.300 -0.060 0.000 1.334 328 I CB -0.553 37.419 38.000 -0.047 0.000 1.040 328 I HN 0.479 nan 8.210 nan 0.000 0.405 329 A N 0.173 122.959 122.820 -0.057 0.000 2.218 329 A HA 0.069 4.390 4.320 0.003 0.000 0.209 329 A C 1.674 179.233 177.584 -0.042 0.000 1.168 329 A CA 0.335 52.346 52.037 -0.042 0.000 0.804 329 A CB -0.226 18.752 19.000 -0.037 0.000 0.834 329 A HN 0.366 nan 8.150 nan 0.000 0.482 330 R N 0.549 121.014 120.500 -0.057 0.000 2.700 330 R HA 0.190 4.532 4.340 0.003 0.000 0.377 330 R C -0.642 175.637 176.300 -0.035 0.000 1.130 330 R CA 0.370 56.441 56.100 -0.047 0.000 1.055 330 R CB 0.384 30.649 30.300 -0.058 0.000 1.387 330 R HN 0.426 nan 8.270 nan 0.000 0.580 331 S N 0.357 116.040 115.700 -0.028 0.000 2.532 331 S HA 0.560 5.031 4.470 0.003 0.000 0.299 331 S C -2.476 172.120 174.600 -0.007 0.000 1.105 331 S CA -1.669 56.524 58.200 -0.013 0.000 1.018 331 S CB 2.141 65.335 63.200 -0.010 0.000 1.021 331 S HN -0.070 nan 8.310 nan 0.000 0.483 332 P HA 0.369 nan 4.420 nan 0.000 0.271 332 P C 0.092 177.394 177.300 0.003 0.000 1.218 332 P CA -0.597 62.504 63.100 0.001 0.000 0.780 332 P CB 0.649 32.352 31.700 0.003 0.000 0.901 333 R N 0.011 120.513 120.500 0.003 0.000 2.282 333 R HA 0.132 4.473 4.340 0.003 0.000 0.195 333 R C 0.599 176.902 176.300 0.006 0.000 0.909 333 R CA 0.363 56.466 56.100 0.004 0.000 1.039 333 R CB 0.202 30.504 30.300 0.002 0.000 1.015 333 R HN 0.574 nan 8.270 nan 0.000 0.513 334 Q N 0.452 120.256 119.800 0.006 0.000 2.227 334 Q HA 0.444 4.785 4.340 0.003 0.000 0.245 334 Q C -0.289 175.717 176.000 0.010 0.000 0.926 334 Q CA -0.380 55.427 55.803 0.008 0.000 0.895 334 Q CB 1.509 30.250 28.738 0.006 0.000 1.230 334 Q HN 0.042 nan 8.270 nan 0.000 0.450 335 A N 2.321 125.148 122.820 0.012 0.000 2.445 335 A HA 0.299 4.620 4.320 0.003 0.000 0.242 335 A C 0.114 177.706 177.584 0.013 0.000 1.075 335 A CA -0.363 51.683 52.037 0.014 0.000 0.777 335 A CB 0.087 19.096 19.000 0.015 0.000 1.013 335 A HN 0.685 nan 8.150 nan 0.000 0.493 336 L N 1.619 122.851 121.223 0.015 0.000 2.439 336 L HA 0.194 4.536 4.340 0.003 0.000 0.269 336 L C -0.171 176.708 176.870 0.015 0.000 1.179 336 L CA -0.456 54.393 54.840 0.014 0.000 0.828 336 L CB 0.699 42.767 42.059 0.014 0.000 1.106 336 L HN 0.407 nan 8.230 nan 0.000 0.467 337 V N 2.250 122.173 119.914 0.013 0.000 2.385 337 V HA 0.116 4.237 4.120 0.003 0.000 0.269 337 V C 0.423 176.527 176.094 0.017 0.000 1.043 337 V CA -0.257 62.052 62.300 0.014 0.000 0.906 337 V CB 1.189 33.019 31.823 0.012 0.000 0.995 337 V HN 0.775 nan 8.190 nan 0.000 0.467 338 S N 6.485 122.197 115.700 0.019 0.000 2.549 338 S HA 0.595 5.067 4.470 0.003 0.000 0.279 338 S C -0.101 174.512 174.600 0.023 0.000 1.321 338 S CA -0.249 57.964 58.200 0.023 0.000 1.054 338 S CB 0.301 63.517 63.200 0.026 0.000 0.899 338 S HN 0.684 nan 8.310 nan 0.000 0.497 339 I N 0.532 121.118 120.570 0.025 0.000 2.769 339 I HA 0.661 4.833 4.170 0.003 0.000 0.298 339 I C -2.691 173.446 176.117 0.033 0.000 1.128 339 I CA -2.721 58.595 61.300 0.026 0.000 1.031 339 I CB 1.534 39.548 38.000 0.022 0.000 1.235 339 I HN 0.320 nan 8.210 nan 0.000 0.423 340 P HA 0.237 nan 4.420 nan 0.000 0.271 340 P C -1.089 176.237 177.300 0.043 0.000 1.218 340 P CA -0.147 62.976 63.100 0.039 0.000 0.780 340 P CB 0.616 32.337 31.700 0.035 0.000 0.901 341 Q N 0.702 120.535 119.800 0.054 0.000 2.332 341 Q HA 0.374 4.716 4.340 0.003 0.000 0.263 341 Q C 0.408 176.441 176.000 0.055 0.000 0.979 341 Q CA 0.084 55.928 55.803 0.068 0.000 0.885 341 Q CB 0.624 29.424 28.738 0.102 0.000 1.218 341 Q HN 0.647 nan 8.270 nan 0.000 0.405 342 S N 1.335 117.067 115.700 0.054 0.000 2.740 342 S HA 0.385 4.856 4.470 0.003 0.000 0.300 342 S C 0.626 175.255 174.600 0.048 0.000 1.147 342 S CA -0.918 57.308 58.200 0.042 0.000 0.871 342 S CB 0.616 63.834 63.200 0.031 0.000 1.173 342 S HN 0.764 nan 8.310 nan 0.000 0.510 343 I N 1.233 121.825 120.570 0.037 0.000 2.423 343 I HA -0.150 4.022 4.170 0.003 0.000 0.254 343 I C 2.070 178.208 176.117 0.034 0.000 1.151 343 I CA 1.327 62.649 61.300 0.038 0.000 1.421 343 I CB -0.354 37.660 38.000 0.024 0.000 1.079 343 I HN 0.759 nan 8.210 nan 0.000 0.431 344 S N 0.595 116.311 115.700 0.027 0.000 2.368 344 S HA -0.196 4.276 4.470 0.003 0.000 0.225 344 S C 1.619 176.230 174.600 0.018 0.000 1.030 344 S CA 1.726 59.937 58.200 0.019 0.000 0.999 344 S CB -0.106 63.103 63.200 0.015 0.000 0.844 344 S HN 0.520 nan 8.310 nan 0.000 0.459 345 E N -0.012 120.206 120.200 0.029 0.000 2.364 345 E HA 0.049 4.401 4.350 0.003 0.000 0.196 345 E C 1.960 178.579 176.600 0.033 0.000 0.990 345 E CA 0.876 57.288 56.400 0.021 0.000 0.886 345 E CB -0.208 29.511 29.700 0.032 0.000 0.866 345 E HN 0.592 nan 8.360 nan 0.000 0.493 346 T N -1.754 112.864 114.554 0.107 0.000 3.107 346 T HA 0.097 4.449 4.350 0.003 0.000 0.249 346 T C 0.790 175.612 174.700 0.203 0.000 1.096 346 T CA 0.265 62.518 62.100 0.255 0.000 1.012 346 T CB -0.363 68.687 68.868 0.304 0.000 0.977 346 T HN 0.128 nan 8.240 nan 0.000 0.527 347 T N -2.123 112.479 114.554 0.078 0.000 2.926 347 T HA 0.817 5.169 4.350 0.003 0.000 0.289 347 T C -0.024 174.676 174.700 -0.001 0.000 1.054 347 T CA -0.428 61.702 62.100 0.049 0.000 1.015 347 T CB 1.916 70.803 68.868 0.031 0.000 1.167 347 T HN 0.582 nan 8.240 nan 0.000 0.526 348 G N 0.410 109.202 108.800 -0.014 0.000 2.451 348 G HA2 0.614 4.575 3.960 0.003 0.000 0.292 348 G HA3 0.614 4.575 3.960 0.003 0.000 0.292 348 G C -3.200 171.650 174.900 -0.082 0.000 1.427 348 G CA -1.054 44.023 45.100 -0.037 0.000 0.792 348 G HN 0.798 nan 8.290 nan 0.000 0.498 349 P HA 0.290 nan 4.420 nan 0.000 0.274 349 P C -1.044 176.006 177.300 -0.417 0.000 1.231 349 P CA -0.515 62.359 63.100 -0.376 0.000 0.790 349 P CB 1.131 32.437 31.700 -0.657 0.000 0.951 350 N N 1.653 120.082 118.700 -0.452 0.000 2.443 350 N HA 0.188 4.929 4.740 0.003 0.000 0.269 350 N C -0.839 174.448 175.510 -0.371 0.000 0.985 350 N CA -0.503 52.385 53.050 -0.271 0.000 0.921 350 N CB 0.336 38.743 38.487 -0.134 0.000 1.195 350 N HN 0.150 nan 8.380 nan 0.000 0.492 351 F N 1.545 121.504 119.950 0.015 0.000 2.660 351 F HA 0.232 4.760 4.527 0.003 0.000 0.297 351 F C 1.998 177.812 175.800 0.024 0.000 1.132 351 F CA -0.310 57.707 58.000 0.028 0.000 1.372 351 F CB 0.201 39.263 39.000 0.103 0.000 1.003 351 F HN 0.411 nan 8.300 nan 0.000 0.524 352 S N -0.756 114.949 115.700 0.009 0.000 2.383 352 S HA -0.232 4.240 4.470 0.003 0.000 0.229 352 S C 1.286 175.802 174.600 -0.141 0.000 1.030 352 S CA 1.481 59.621 58.200 -0.101 0.000 1.002 352 S CB -0.487 62.530 63.200 -0.305 0.000 0.829 352 S HN 0.594 nan 8.310 nan 0.000 0.467 353 H N -0.447 118.668 119.070 0.075 0.000 2.524 353 H HA 0.355 4.913 4.556 0.003 0.000 0.280 353 H C 0.004 175.304 175.328 -0.046 0.000 1.018 353 H CA -0.620 55.441 56.048 0.021 0.000 1.165 353 H CB 0.083 29.846 29.762 0.001 0.000 1.411 353 H HN 0.161 nan 8.280 nan 0.000 0.569 354 L N 1.323 122.512 121.223 -0.057 0.000 2.426 354 L HA 0.257 4.599 4.340 0.003 0.000 0.271 354 L C 0.911 177.508 176.870 -0.455 0.000 1.169 354 L CA -0.071 54.588 54.840 -0.302 0.000 0.836 354 L CB 0.753 42.540 42.059 -0.454 0.000 1.112 354 L HN 0.155 nan 8.230 nan 0.000 0.465 355 G N 4.744 113.360 108.800 -0.307 0.000 2.639 355 G HA2 0.304 4.265 3.960 0.003 0.000 0.312 355 G HA3 0.304 4.265 3.960 0.003 0.000 0.312 355 G C -0.647 174.143 174.900 -0.184 0.000 0.911 355 G CA -0.378 44.621 45.100 -0.168 0.000 1.410 355 G HN 0.409 nan 8.290 nan 0.000 0.469 356 F N 1.660 121.632 119.950 0.038 0.000 2.412 356 F HA 0.458 4.987 4.527 0.003 0.000 0.348 356 F C 1.329 177.140 175.800 0.018 0.000 1.102 356 F CA -0.389 57.629 58.000 0.030 0.000 1.196 356 F CB 1.211 40.224 39.000 0.021 0.000 1.144 356 F HN 0.456 nan 8.300 nan 0.000 0.541 357 G N 0.854 109.780 108.800 0.210 0.000 2.634 357 G HA2 0.374 4.336 3.960 0.003 0.000 0.255 357 G HA3 0.374 4.336 3.960 0.003 0.000 0.255 357 G C 0.794 175.745 174.900 0.084 0.000 1.205 357 G CA -0.180 44.983 45.100 0.105 0.000 0.884 357 G HN 0.900 nan 8.290 nan 0.000 0.549 358 A N -0.260 122.527 122.820 -0.054 0.000 1.972 358 A HA -0.030 4.292 4.320 0.003 0.000 0.219 358 A C 1.482 178.994 177.584 -0.119 0.000 1.169 358 A CA 1.257 53.192 52.037 -0.170 0.000 0.635 358 A CB -0.281 18.476 19.000 -0.406 0.000 0.810 358 A HN 0.633 nan 8.150 nan 0.000 0.446 359 H N -1.015 118.177 119.070 0.203 0.000 2.475 359 H HA 0.153 4.711 4.556 0.003 0.000 0.276 359 H C 0.236 175.695 175.328 0.219 0.000 1.126 359 H CA -0.252 55.899 56.048 0.171 0.000 1.023 359 H CB -0.001 29.807 29.762 0.077 0.000 1.669 359 H HN 0.373 nan 8.280 nan 0.000 0.573 360 D N 0.679 121.309 120.400 0.384 0.000 2.133 360 D HA -0.175 4.467 4.640 0.003 0.000 0.195 360 D C 1.847 178.375 176.300 0.379 0.000 0.997 360 D CA 1.554 55.752 54.000 0.331 0.000 0.840 360 D CB -0.103 40.880 40.800 0.304 0.000 0.947 360 D HN 0.774 nan 8.370 nan 0.000 0.452 361 H N -2.453 116.731 119.070 0.191 0.000 2.539 361 H HA 0.228 4.786 4.556 0.002 0.000 0.269 361 H C -0.248 175.267 175.328 0.313 0.000 0.980 361 H CA -0.272 55.940 56.048 0.274 0.000 1.152 361 H CB 0.294 30.041 29.762 -0.025 0.000 1.407 361 H HN -0.177 nan 8.280 nan 0.000 0.564 362 D N 1.147 121.452 120.400 -0.159 0.000 2.472 362 D HA 0.077 4.719 4.640 0.003 0.000 0.234 362 D C 0.394 176.713 176.300 0.032 0.000 1.088 362 D CA -0.643 53.272 54.000 -0.141 0.000 0.882 362 D CB 1.092 41.714 40.800 -0.297 0.000 1.037 362 D HN 0.197 nan 8.370 nan 0.000 0.520 363 L N 3.367 124.649 121.223 0.098 0.000 2.551 363 L HA -0.018 4.324 4.340 0.003 0.000 0.228 363 L C 1.927 178.901 176.870 0.173 0.000 1.153 363 L CA 0.501 55.401 54.840 0.100 0.000 0.851 363 L CB -0.332 41.790 42.059 0.105 0.000 0.959 363 L HN 0.438 nan 8.230 nan 0.000 0.451 364 L N -1.464 119.838 121.223 0.133 0.000 2.270 364 L HA -0.002 4.339 4.340 0.003 0.000 0.210 364 L C 1.828 178.732 176.870 0.056 0.000 1.104 364 L CA 1.544 56.454 54.840 0.117 0.000 0.804 364 L CB -0.161 41.936 42.059 0.063 0.000 0.937 364 L HN 0.208 nan 8.230 nan 0.000 0.450 365 L N -1.055 120.159 121.223 -0.015 0.000 2.749 365 L HA 0.154 4.496 4.340 0.003 0.000 0.242 365 L C 1.232 178.091 176.870 -0.019 0.000 1.103 365 L CA 0.082 54.863 54.840 -0.099 0.000 0.906 365 L CB -0.157 41.657 42.059 -0.408 0.000 1.228 365 L HN 0.285 nan 8.230 nan 0.000 0.517 366 N N 0.317 119.058 118.700 0.067 0.000 2.449 366 N HA -0.060 4.682 4.740 0.003 0.000 0.191 366 N C -0.018 175.587 175.510 0.159 0.000 1.161 366 N CA 0.217 53.349 53.050 0.136 0.000 0.863 366 N CB 0.044 38.632 38.487 0.167 0.000 0.980 366 N HN 0.217 nan 8.380 nan 0.000 0.458 372 L N 1.858 123.110 121.223 0.049 0.000 2.309 372 L HA 0.676 5.018 4.340 0.003 0.000 0.282 372 L C -1.905 175.001 176.870 0.060 0.000 1.036 372 L CA -2.190 52.681 54.840 0.052 0.000 0.806 372 L CB 1.405 43.479 42.059 0.026 0.000 1.220 372 L HN 0.312 nan 8.230 nan 0.000 0.429 373 P HA 0.214 nan 4.420 nan 0.000 0.270 373 P C -0.664 176.619 177.300 -0.028 0.000 1.223 373 P CA -0.033 63.099 63.100 0.053 0.000 0.785 373 P CB 0.505 32.246 31.700 0.068 0.000 0.923 374 I N 0.977 121.508 120.570 -0.064 0.000 2.331 374 I HA 0.632 4.804 4.170 0.003 0.000 0.292 374 I C 0.888 176.919 176.117 -0.142 0.000 0.998 374 I CA 0.694 61.947 61.300 -0.078 0.000 1.267 374 I CB 0.811 38.778 38.000 -0.055 0.000 1.386 374 I HN 0.578 nan 8.210 nan 0.000 0.476 375 G N 4.452 113.176 108.800 -0.127 0.000 2.361 375 G HA2 0.034 3.996 3.960 0.003 0.000 0.305 375 G HA3 0.034 3.996 3.960 0.003 0.000 0.305 375 G C -1.442 173.384 174.900 -0.123 0.000 1.367 375 G CA -1.020 43.986 45.100 -0.158 0.000 0.951 375 G HN 0.505 nan 8.290 nan 0.000 0.615 376 E N 0.774 120.898 120.200 -0.127 0.000 2.265 376 E HA 0.259 4.611 4.350 0.003 0.000 0.272 376 E C 0.363 176.923 176.600 -0.066 0.000 1.067 376 E CA 0.020 56.370 56.400 -0.084 0.000 0.900 376 E CB 0.659 30.303 29.700 -0.092 0.000 1.017 376 E HN 0.350 nan 8.360 nan 0.000 0.431 377 R N 3.571 124.054 120.500 -0.029 0.000 2.401 377 R HA 0.299 4.640 4.340 0.003 0.000 0.299 377 R C 0.320 176.647 176.300 0.044 0.000 1.064 377 R CA 0.134 56.236 56.100 0.002 0.000 1.000 377 R CB 0.011 30.317 30.300 0.010 0.000 0.973 377 R HN 0.536 nan 8.270 nan 0.000 0.438 378 I N -1.061 119.557 120.570 0.080 0.000 3.074 378 I HA 0.572 4.744 4.170 0.003 0.000 0.310 378 I C -0.832 175.392 176.117 0.178 0.000 1.153 378 I CA -1.363 60.030 61.300 0.155 0.000 0.993 378 I CB 2.150 40.301 38.000 0.251 0.000 1.237 378 I HN 0.395 nan 8.210 nan 0.000 0.443 379 I N 3.269 123.965 120.570 0.209 0.000 2.406 379 I HA 0.449 4.621 4.170 0.003 0.000 0.290 379 I C -0.862 175.432 176.117 0.295 0.000 0.999 379 I CA -1.040 60.388 61.300 0.214 0.000 1.124 379 I CB 2.093 40.177 38.000 0.140 0.000 1.289 379 I HN 0.285 nan 8.210 nan 0.000 0.441 380 V N 5.931 126.058 119.914 0.355 0.000 2.357 380 V HA 0.776 4.897 4.120 0.003 0.000 0.284 380 V C 0.124 176.442 176.094 0.373 0.000 1.018 380 V CA -0.266 62.294 62.300 0.434 0.000 0.841 380 V CB 1.156 33.295 31.823 0.527 0.000 0.991 380 V HN 0.855 nan 8.190 nan 0.000 0.437 381 A N 3.657 126.577 122.820 0.167 0.000 2.527 381 A HA 1.086 5.407 4.320 0.003 0.000 0.293 381 A C -0.011 177.402 177.584 -0.286 0.000 1.117 381 A CA -0.085 51.833 52.037 -0.200 0.000 0.723 381 A CB 2.247 21.201 19.000 -0.075 0.000 1.313 381 A HN 1.471 nan 8.150 nan 0.000 0.411 382 G N -0.414 108.032 108.800 -0.591 0.000 2.325 382 G HA2 0.520 4.482 3.960 0.003 0.000 0.295 382 G HA3 0.520 4.482 3.960 0.003 0.000 0.295 382 G C -1.617 173.163 174.900 -0.201 0.000 1.274 382 G CA -0.688 44.276 45.100 -0.227 0.000 0.857 382 G HN 0.765 nan 8.290 nan 0.000 0.499 383 R N -0.890 119.541 120.500 -0.113 0.000 2.744 383 R HA 0.661 5.003 4.340 0.003 0.000 0.279 383 R C -1.272 174.980 176.300 -0.080 0.000 0.977 383 R CA -0.633 55.299 56.100 -0.280 0.000 0.906 383 R CB 2.378 32.301 30.300 -0.629 0.000 1.197 383 R HN 0.406 nan 8.270 nan 0.000 0.463 384 V N 4.976 124.857 119.914 -0.055 0.000 2.347 384 V HA 0.383 4.504 4.120 0.003 0.000 0.280 384 V C 0.098 176.155 176.094 -0.062 0.000 1.021 384 V CA -0.527 61.755 62.300 -0.030 0.000 0.847 384 V CB 1.087 32.925 31.823 0.025 0.000 0.990 384 V HN 0.575 nan 8.190 nan 0.000 0.444 385 V N 1.728 121.607 119.914 -0.059 0.000 3.126 385 V HA 0.864 4.986 4.120 0.003 0.000 0.314 385 V C -0.775 175.317 176.094 -0.005 0.000 1.138 385 V CA -0.807 61.471 62.300 -0.036 0.000 1.034 385 V CB 2.360 34.151 31.823 -0.054 0.000 1.075 385 V HN 0.774 nan 8.190 nan 0.000 0.442 386 D N 0.477 120.893 120.400 0.028 0.000 2.440 386 D HA 0.302 4.943 4.640 0.003 0.000 0.258 386 D C 0.742 177.039 176.300 -0.006 0.000 1.092 386 D CA -0.408 53.623 54.000 0.052 0.000 1.016 386 D CB 1.462 42.342 40.800 0.133 0.000 1.141 386 D HN 0.638 nan 8.370 nan 0.000 0.552 387 Q N -0.859 118.894 119.800 -0.078 0.000 2.234 387 Q HA -0.181 4.160 4.340 0.003 0.000 0.206 387 Q C 0.991 176.826 176.000 -0.274 0.000 0.980 387 Q CA 1.393 57.061 55.803 -0.225 0.000 0.869 387 Q CB -0.327 28.210 28.738 -0.335 0.000 0.912 387 Q HN 0.548 nan 8.270 nan 0.000 0.436 388 Y N -0.906 119.383 120.300 -0.019 0.000 2.546 388 Y HA 0.133 4.685 4.550 0.003 0.000 0.287 388 Y C 1.627 177.514 175.900 -0.023 0.000 1.158 388 Y CA 0.654 58.740 58.100 -0.022 0.000 1.307 388 Y CB 0.408 38.855 38.460 -0.022 0.000 1.036 388 Y HN 0.201 nan 8.280 nan 0.000 0.532 389 G N 0.442 109.290 108.800 0.080 0.000 2.141 389 G HA2 -0.303 3.659 3.960 0.003 0.000 0.242 389 G HA3 -0.303 3.659 3.960 0.003 0.000 0.242 389 G C 0.255 175.179 174.900 0.040 0.000 0.982 389 G CA 0.010 45.132 45.100 0.036 0.000 0.662 389 G HN 0.327 nan 8.290 nan 0.000 0.527 390 K N 1.446 121.888 120.400 0.070 0.000 2.276 390 K HA 0.477 4.799 4.320 0.003 0.000 0.283 390 K C -2.045 174.570 176.600 0.026 0.000 1.044 390 K CA -1.907 54.408 56.287 0.048 0.000 0.944 390 K CB 1.269 33.808 32.500 0.065 0.000 1.012 390 K HN 0.065 nan 8.250 nan 0.000 0.472 391 P HA -0.015 nan 4.420 nan 0.000 0.269 391 P C -0.865 176.440 177.300 0.008 0.000 1.215 391 P CA -0.305 62.782 63.100 -0.021 0.000 0.780 391 P CB 0.686 32.365 31.700 -0.034 0.000 0.898 392 V N 4.135 124.053 119.914 0.006 0.000 2.257 392 V HA 0.268 4.389 4.120 0.003 0.000 0.269 392 V C -1.844 174.272 176.094 0.037 0.000 1.040 392 V CA -1.775 60.547 62.300 0.036 0.000 0.813 392 V CB 0.864 32.717 31.823 0.050 0.000 1.065 392 V HN 0.574 nan 8.190 nan 0.000 0.457 393 P HA 0.260 nan 4.420 nan 0.000 0.279 393 P C -0.074 177.259 177.300 0.055 0.000 1.252 393 P CA -0.312 62.816 63.100 0.045 0.000 0.811 393 P CB 0.509 32.234 31.700 0.041 0.000 1.035 394 N N -2.240 116.493 118.700 0.056 0.000 2.716 394 N HA -0.152 4.590 4.740 0.003 0.000 0.250 394 N C -0.329 175.243 175.510 0.103 0.000 1.033 394 N CA 0.730 53.821 53.050 0.068 0.000 0.727 394 N CB -1.393 37.124 38.487 0.051 0.000 0.950 394 N HN 0.453 nan 8.380 nan 0.000 0.541 395 T N 0.330 114.945 114.554 0.102 0.000 2.895 395 T HA 0.536 4.888 4.350 0.003 0.000 0.283 395 T C -0.441 174.339 174.700 0.132 0.000 1.014 395 T CA -0.713 61.469 62.100 0.135 0.000 1.037 395 T CB 1.158 70.089 68.868 0.105 0.000 1.006 395 T HN 0.210 nan 8.240 nan 0.000 0.468 396 L N 5.497 126.823 121.223 0.173 0.000 2.290 396 L HA 0.582 4.924 4.340 0.003 0.000 0.284 396 L C -1.019 175.891 176.870 0.066 0.000 1.078 396 L CA 0.031 54.929 54.840 0.097 0.000 0.815 396 L CB 0.632 42.676 42.059 -0.024 0.000 1.162 396 L HN 0.363 nan 8.230 nan 0.000 0.435 397 V N 5.300 125.253 119.914 0.066 0.000 2.378 397 V HA 0.490 4.611 4.120 0.003 0.000 0.288 397 V C -0.307 175.904 176.094 0.194 0.000 1.016 397 V CA -0.666 61.703 62.300 0.116 0.000 0.840 397 V CB 1.283 33.143 31.823 0.061 0.000 0.994 397 V HN 0.779 nan 8.190 nan 0.000 0.431 398 E N 5.070 125.339 120.200 0.114 0.000 2.212 398 E HA 0.834 5.186 4.350 0.003 0.000 0.268 398 E C -0.737 175.779 176.600 -0.140 0.000 0.902 398 E CA -0.845 55.598 56.400 0.071 0.000 0.779 398 E CB 2.496 32.260 29.700 0.107 0.000 1.172 398 E HN 0.747 nan 8.360 nan 0.000 0.409 399 M N 0.370 119.803 119.600 -0.278 0.000 2.531 399 M HA 0.760 5.242 4.480 0.003 0.000 0.286 399 M C -1.894 174.357 176.300 -0.082 0.000 1.232 399 M CA -0.695 54.260 55.300 -0.575 0.000 0.877 399 M CB 1.382 33.118 32.600 -1.440 0.000 1.726 399 M HN 0.588 nan 8.290 nan 0.000 0.463 400 W N 0.648 121.797 121.300 -0.252 0.000 3.213 400 W HA 0.845 5.508 4.660 0.003 0.000 0.318 400 W C -1.874 174.675 176.519 0.051 0.000 1.248 400 W CA -0.394 56.894 57.345 -0.095 0.000 1.187 400 W CB 0.841 30.264 29.460 -0.061 0.000 1.403 400 W HN 1.199 nan 8.180 nan 0.000 0.556 401 Q N 1.471 121.370 119.800 0.165 0.000 2.841 401 Q HA 0.758 5.099 4.340 0.003 0.000 0.309 401 Q C -1.418 174.493 176.000 -0.148 0.000 0.868 401 Q CA -1.158 54.645 55.803 0.000 0.000 0.760 401 Q CB 1.275 29.944 28.738 -0.115 0.000 1.454 401 Q HN 0.988 nan 8.270 nan 0.000 0.449 402 A N 0.946 123.384 122.820 -0.638 0.000 2.240 402 A HA 0.626 4.948 4.320 0.003 0.000 0.292 402 A C -0.250 177.211 177.584 -0.206 0.000 1.121 402 A CA -0.031 51.590 52.037 -0.693 0.000 0.851 402 A CB 0.061 18.469 19.000 -0.987 0.000 1.167 402 A HN 0.811 nan 8.150 nan 0.000 0.503 403 N N -0.883 117.724 118.700 -0.156 0.000 2.366 403 N HA 0.388 5.130 4.740 0.003 0.000 0.277 403 N C 0.886 176.221 175.510 -0.291 0.000 1.275 403 N CA 0.207 53.087 53.050 -0.282 0.000 0.964 403 N CB 0.156 38.562 38.487 -0.136 0.000 1.167 403 N HN 0.640 nan 8.380 nan 0.000 0.568 404 A N -1.133 121.486 122.820 -0.335 0.000 2.032 404 A HA -0.016 4.305 4.320 0.003 0.000 0.221 404 A C 1.794 179.304 177.584 -0.123 0.000 1.165 404 A CA 1.836 53.729 52.037 -0.240 0.000 0.645 404 A CB -1.491 17.372 19.000 -0.229 0.000 0.807 404 A HN 0.835 nan 8.150 nan 0.000 0.453 405 G N -2.552 106.211 108.800 -0.061 0.000 2.986 405 G HA2 0.387 4.349 3.960 0.003 0.000 0.213 405 G HA3 0.387 4.349 3.960 0.003 0.000 0.213 405 G C 1.063 176.075 174.900 0.186 0.000 1.156 405 G CA 0.482 45.610 45.100 0.046 0.000 0.763 405 G HN 1.632 nan 8.290 nan 0.000 0.547 406 G N -0.391 108.474 108.800 0.108 0.000 2.132 406 G HA2 -0.232 3.730 3.960 0.003 0.000 0.228 406 G HA3 -0.232 3.730 3.960 0.003 0.000 0.228 406 G C 0.248 175.340 174.900 0.320 0.000 1.000 406 G CA 0.168 45.379 45.100 0.185 0.000 0.693 406 G HN 0.673 nan 8.290 nan 0.000 0.515 407 R N -0.099 120.513 120.500 0.187 0.000 2.312 407 R HA 0.678 5.020 4.340 0.003 0.000 0.311 407 R C -0.545 175.811 176.300 0.093 0.000 1.004 407 R CA -0.826 55.420 56.100 0.243 0.000 0.902 407 R CB 0.204 30.606 30.300 0.170 0.000 1.073 407 R HN 0.166 nan 8.270 nan 0.000 0.457 408 Y N 2.349 122.737 120.300 0.148 0.000 2.334 408 Y HA 0.381 4.932 4.550 0.002 0.000 0.328 408 Y C 0.728 176.684 175.900 0.094 0.000 1.130 408 Y CA -0.487 57.660 58.100 0.078 0.000 1.163 408 Y CB 1.478 39.938 38.460 -0.001 0.000 1.207 408 Y HN 0.402 nan 8.280 nan 0.000 0.471 409 R N 3.908 124.545 120.500 0.228 0.000 3.235 409 R HA 0.150 4.491 4.340 0.003 0.000 0.232 409 R C -1.415 174.975 176.300 0.149 0.000 1.475 409 R CA 0.038 56.201 56.100 0.106 0.000 1.405 409 R CB -0.467 29.794 30.300 -0.065 0.000 1.266 409 R HN 0.686 nan 8.270 nan 0.000 0.650 410 H N 1.977 121.088 119.070 0.068 0.000 3.026 410 H HA 0.119 4.676 4.556 0.003 0.000 0.352 410 H C -0.028 175.322 175.328 0.036 0.000 1.090 410 H CA -0.584 55.477 56.048 0.022 0.000 1.268 410 H CB 1.336 31.083 29.762 -0.025 0.000 1.816 410 H HN 0.307 nan 8.280 nan 0.000 0.518 411 K N 2.443 122.876 120.400 0.056 0.000 2.066 411 K HA -0.278 4.044 4.320 0.003 0.000 0.221 411 K C 1.111 177.834 176.600 0.205 0.000 1.056 411 K CA 2.466 58.807 56.287 0.089 0.000 0.950 411 K CB -0.084 32.411 32.500 -0.008 0.000 0.726 411 K HN 0.597 nan 8.250 nan 0.000 0.456 412 N N 0.749 119.671 118.700 0.370 0.000 2.609 412 N HA -0.097 4.645 4.740 0.003 0.000 0.190 412 N C -0.104 175.501 175.510 0.159 0.000 1.157 412 N CA -0.122 53.054 53.050 0.210 0.000 0.918 412 N CB 0.040 38.612 38.487 0.141 0.000 0.978 412 N HN 0.166 nan 8.380 nan 0.000 0.448 413 D N 0.607 121.128 120.400 0.201 0.000 2.347 413 D HA 0.123 4.765 4.640 0.003 0.000 0.235 413 D C 0.268 176.708 176.300 0.233 0.000 1.149 413 D CA -0.345 53.800 54.000 0.241 0.000 0.850 413 D CB 0.576 41.555 40.800 0.298 0.000 1.061 413 D HN -0.146 nan 8.370 nan 0.000 0.487 414 R N 2.915 123.551 120.500 0.227 0.000 2.427 414 R HA 0.084 4.426 4.340 0.003 0.000 0.262 414 R C -0.247 176.180 176.300 0.211 0.000 0.943 414 R CA -0.644 55.561 56.100 0.176 0.000 1.081 414 R CB -1.247 29.125 30.300 0.121 0.000 1.166 414 R HN 0.453 nan 8.270 nan 0.000 0.534 415 Y N 2.513 122.891 120.300 0.131 0.000 2.597 415 Y HA -0.084 4.468 4.550 0.003 0.000 0.336 415 Y C 1.636 177.583 175.900 0.077 0.000 1.216 415 Y CA -0.565 57.579 58.100 0.074 0.000 1.463 415 Y CB 0.788 39.308 38.460 0.100 0.000 1.303 415 Y HN 0.089 nan 8.280 nan 0.000 0.576 416 L N 3.716 124.747 121.223 -0.319 0.000 2.551 416 L HA 0.253 4.595 4.340 0.003 0.000 0.228 416 L C 0.601 177.200 176.870 -0.452 0.000 1.153 416 L CA 0.798 55.447 54.840 -0.318 0.000 0.851 416 L CB -1.205 40.748 42.059 -0.177 0.000 0.959 416 L HN 0.651 nan 8.230 nan 0.000 0.451 417 A N 2.474 124.797 122.820 -0.827 0.000 2.440 417 A HA 0.505 4.826 4.320 0.003 0.000 0.251 417 A C -2.134 175.354 177.584 -0.160 0.000 1.089 417 A CA -1.085 50.691 52.037 -0.436 0.000 0.779 417 A CB -0.453 18.330 19.000 -0.361 0.000 1.022 417 A HN 0.284 nan 8.150 nan 0.000 0.492 418 P HA 0.304 nan 4.420 nan 0.000 0.274 418 P C -0.378 176.928 177.300 0.010 0.000 1.237 418 P CA -0.264 62.821 63.100 -0.025 0.000 0.793 418 P CB 0.661 32.348 31.700 -0.021 0.000 0.977 419 L N 1.008 122.251 121.223 0.033 0.000 2.466 419 L HA 0.263 4.604 4.340 0.003 0.000 0.257 419 L C 0.925 177.827 176.870 0.052 0.000 1.189 419 L CA -0.002 54.869 54.840 0.052 0.000 0.813 419 L CB 0.152 42.249 42.059 0.063 0.000 1.118 419 L HN 0.376 nan 8.230 nan 0.000 0.471 420 D N 1.551 121.993 120.400 0.069 0.000 2.381 420 D HA 0.220 4.862 4.640 0.003 0.000 0.235 420 D C -1.711 174.677 176.300 0.146 0.000 1.068 420 D CA -2.155 51.898 54.000 0.088 0.000 0.832 420 D CB 1.818 42.659 40.800 0.069 0.000 1.101 420 D HN 0.119 nan 8.370 nan 0.000 0.515 421 P HA -0.159 nan 4.420 nan 0.000 0.217 421 P C 0.092 177.593 177.300 0.335 0.000 1.148 421 P CA 1.202 64.429 63.100 0.212 0.000 0.834 421 P CB 0.280 32.059 31.700 0.130 0.000 0.783 422 N N -2.289 116.586 118.700 0.291 0.000 2.235 422 N HA 0.154 4.896 4.740 0.003 0.000 0.209 422 N C -0.487 175.293 175.510 0.450 0.000 1.122 422 N CA -0.262 53.000 53.050 0.354 0.000 0.845 422 N CB -0.067 38.541 38.487 0.202 0.000 1.004 422 N HN 0.081 nan 8.380 nan 0.000 0.499 423 F N -0.325 119.688 119.950 0.104 0.000 2.518 423 F HA 0.570 5.099 4.527 0.003 0.000 0.323 423 F C 0.965 176.333 175.800 -0.720 0.000 1.129 423 F CA -0.974 56.938 58.000 -0.147 0.000 0.920 423 F CB 1.364 40.298 39.000 -0.109 0.000 1.160 423 F HN -0.087 nan 8.300 nan 0.000 0.440 424 G N 2.005 110.020 108.800 -1.307 0.000 2.615 424 G HA2 0.374 4.336 3.960 0.003 0.000 0.213 424 G HA3 0.374 4.336 3.960 0.003 0.000 0.213 424 G C 0.908 175.234 174.900 -0.957 0.000 1.215 424 G CA 0.293 44.607 45.100 -1.309 0.000 0.843 424 G HN 1.697 nan 8.290 nan 0.000 0.571 425 G N -1.575 106.560 108.800 -1.109 0.000 2.141 425 G HA2 0.021 3.983 3.960 0.003 0.000 0.164 425 G HA3 0.021 3.983 3.960 0.003 0.000 0.164 425 G C -0.270 174.499 174.900 -0.219 0.000 1.009 425 G CA -0.026 44.675 45.100 -0.666 0.000 0.677 425 G HN 1.070 nan 8.290 nan 0.000 0.508 426 V N -0.394 119.405 119.914 -0.192 0.000 2.656 426 V HA 0.978 5.099 4.120 0.003 0.000 0.307 426 V C 0.588 176.668 176.094 -0.023 0.000 1.051 426 V CA -0.058 62.215 62.300 -0.047 0.000 0.893 426 V CB 1.837 33.648 31.823 -0.020 0.000 0.999 426 V HN 1.157 nan 8.190 nan 0.000 0.426 427 G N 3.259 112.052 108.800 -0.012 0.000 2.690 427 G HA2 0.855 4.816 3.960 0.003 0.000 0.291 427 G HA3 0.855 4.816 3.960 0.003 0.000 0.291 427 G C -1.416 173.627 174.900 0.238 0.000 1.403 427 G CA -1.024 44.158 45.100 0.136 0.000 0.864 427 G HN 0.896 nan 8.290 nan 0.000 0.480 428 R N -1.545 119.231 120.500 0.460 0.000 2.604 428 R HA 0.750 5.091 4.340 0.003 0.000 0.270 428 R C -1.467 174.953 176.300 0.200 0.000 1.052 428 R CA -0.817 55.502 56.100 0.366 0.000 0.902 428 R CB 1.367 31.829 30.300 0.269 0.000 1.233 428 R HN 0.830 nan 8.270 nan 0.000 0.455 429 C N 3.075 122.366 119.300 -0.016 0.000 2.880 429 C HA 0.637 5.099 4.460 0.003 0.000 0.320 429 C C -1.368 173.414 174.990 -0.347 0.000 1.176 429 C CA -0.803 57.995 59.018 -0.367 0.000 1.390 429 C CB 1.604 28.990 27.740 -0.590 0.000 1.846 429 C HN 0.935 nan 8.230 nan 0.000 0.478 430 L N 5.617 126.532 121.223 -0.513 0.000 2.264 430 L HA 0.588 4.930 4.340 0.003 0.000 0.289 430 L C 1.034 177.833 176.870 -0.118 0.000 1.044 430 L CA 0.593 55.273 54.840 -0.266 0.000 0.807 430 L CB 1.639 43.514 42.059 -0.307 0.000 1.192 430 L HN 0.962 nan 8.230 nan 0.000 0.425 431 T N 0.587 115.138 114.554 -0.005 0.000 2.855 431 T HA 0.220 4.572 4.350 0.003 0.000 0.322 431 T C 0.103 174.824 174.700 0.036 0.000 1.088 431 T CA -0.390 61.742 62.100 0.054 0.000 1.104 431 T CB 0.389 69.312 68.868 0.092 0.000 0.996 431 T HN 0.709 nan 8.240 nan 0.000 0.549 432 D N 0.571 121.009 120.400 0.064 0.000 2.506 432 D HA 0.246 4.888 4.640 0.003 0.000 0.272 432 D C 1.382 177.724 176.300 0.070 0.000 1.214 432 D CA -0.664 53.371 54.000 0.059 0.000 1.067 432 D CB 0.002 40.843 40.800 0.069 0.000 1.117 432 D HN 0.429 nan 8.370 nan 0.000 0.578 433 S N -1.023 114.716 115.700 0.065 0.000 2.420 433 S HA -0.172 4.299 4.470 0.003 0.000 0.237 433 S C 0.999 175.643 174.600 0.073 0.000 1.023 433 S CA 1.263 59.499 58.200 0.060 0.000 0.991 433 S CB -0.290 62.941 63.200 0.052 0.000 0.792 433 S HN 0.545 nan 8.310 nan 0.000 0.488 434 D N 0.033 120.505 120.400 0.120 0.000 2.349 434 D HA 0.238 4.879 4.640 0.003 0.000 0.214 434 D C 1.304 177.603 176.300 -0.001 0.000 1.063 434 D CA 0.604 54.689 54.000 0.141 0.000 0.847 434 D CB 0.503 41.502 40.800 0.332 0.000 0.933 434 D HN 0.513 nan 8.370 nan 0.000 0.513 435 G N 0.985 109.784 108.800 -0.003 0.000 2.141 435 G HA2 -0.279 3.682 3.960 0.003 0.000 0.242 435 G HA3 -0.279 3.682 3.960 0.003 0.000 0.242 435 G C -0.100 174.717 174.900 -0.139 0.000 0.982 435 G CA -0.205 44.846 45.100 -0.082 0.000 0.662 435 G HN 0.266 nan 8.290 nan 0.000 0.527 436 Y N 0.168 120.498 120.300 0.049 0.000 2.299 436 Y HA 0.602 5.153 4.550 0.002 0.000 0.326 436 Y C 0.650 176.582 175.900 0.053 0.000 1.164 436 Y CA -0.270 57.840 58.100 0.017 0.000 1.234 436 Y CB 0.794 39.227 38.460 -0.045 0.000 1.219 436 Y HN 0.436 nan 8.280 nan 0.000 0.497 437 Y N -0.687 119.694 120.300 0.136 0.000 2.609 437 Y HA 0.834 5.386 4.550 0.002 0.000 0.342 437 Y C -0.911 174.993 175.900 0.006 0.000 1.058 437 Y CA -1.436 56.657 58.100 -0.011 0.000 1.055 437 Y CB 1.845 40.291 38.460 -0.023 0.000 1.292 437 Y HN 0.480 nan 8.280 nan 0.000 0.476 438 S N 1.365 117.002 115.700 -0.104 0.000 2.543 438 S HA 0.787 5.259 4.470 0.003 0.000 0.274 438 S C -2.073 172.461 174.600 -0.110 0.000 1.149 438 S CA -0.692 57.466 58.200 -0.070 0.000 0.866 438 S CB 0.860 64.045 63.200 -0.025 0.000 1.111 438 S HN 0.679 nan 8.310 nan 0.000 0.457 439 F N 1.051 121.183 119.950 0.303 0.000 2.613 439 F HA 0.707 5.236 4.527 0.002 0.000 0.314 439 F C 0.266 176.164 175.800 0.164 0.000 1.075 439 F CA -0.787 57.360 58.000 0.245 0.000 0.945 439 F CB 2.135 41.275 39.000 0.233 0.000 1.310 439 F HN 0.697 nan 8.300 nan 0.000 0.467 440 R N 1.338 122.020 120.500 0.303 0.000 2.476 440 R HA 0.679 5.020 4.340 0.003 0.000 0.305 440 R C -1.132 175.280 176.300 0.186 0.000 0.965 440 R CA 0.026 56.235 56.100 0.183 0.000 0.867 440 R CB 1.952 32.300 30.300 0.080 0.000 1.176 440 R HN 0.919 nan 8.270 nan 0.000 0.447 441 T N 2.856 117.518 114.554 0.180 0.000 2.612 441 T HA 0.532 4.883 4.350 0.003 0.000 0.296 441 T C -1.440 173.311 174.700 0.086 0.000 1.148 441 T CA -0.544 61.670 62.100 0.190 0.000 1.077 441 T CB 0.735 69.726 68.868 0.204 0.000 1.591 441 T HN 0.507 nan 8.240 nan 0.000 0.479 442 I N -0.024 120.532 120.570 -0.024 0.000 2.603 442 I HA 0.710 4.882 4.170 0.003 0.000 0.300 442 I C -0.322 175.660 176.117 -0.225 0.000 1.017 442 I CA -1.069 60.120 61.300 -0.184 0.000 1.098 442 I CB 1.471 39.255 38.000 -0.360 0.000 1.279 442 I HN 0.564 nan 8.210 nan 0.000 0.437 443 K N 5.660 125.907 120.400 -0.254 0.000 2.416 443 K HA 0.338 4.659 4.320 0.003 0.000 0.283 443 K C -2.273 174.091 176.600 -0.393 0.000 1.037 443 K CA -1.279 54.762 56.287 -0.409 0.000 0.995 443 K CB 0.472 32.663 32.500 -0.516 0.000 0.938 443 K HN 0.531 nan 8.250 nan 0.000 0.475 444 P HA 0.152 nan 4.420 nan 0.000 0.276 444 P C -0.434 176.702 177.300 -0.273 0.000 1.244 444 P CA -0.478 62.430 63.100 -0.320 0.000 0.801 444 P CB 1.158 32.670 31.700 -0.313 0.000 1.006 445 G N 0.888 109.582 108.800 -0.177 0.000 2.461 445 G HA2 0.557 4.518 3.960 0.003 0.000 0.329 445 G HA3 0.557 4.518 3.960 0.003 0.000 0.329 445 G C -2.743 172.180 174.900 0.039 0.000 1.170 445 G CA -1.747 43.316 45.100 -0.061 0.000 0.935 445 G HN 0.289 nan 8.290 nan 0.000 0.492 446 P HA 0.127 nan 4.420 nan 0.000 0.268 446 P C -1.338 176.190 177.300 0.379 0.000 1.208 446 P CA 0.133 63.395 63.100 0.270 0.000 0.777 446 P CB 0.375 32.238 31.700 0.271 0.000 0.875 447 Y N 2.964 123.398 120.300 0.224 0.000 2.346 447 Y HA 0.443 4.995 4.550 0.002 0.000 0.332 447 Y C -2.696 173.129 175.900 -0.125 0.000 0.985 447 Y CA -2.777 55.324 58.100 0.001 0.000 1.112 447 Y CB 1.771 40.288 38.460 0.094 0.000 1.170 447 Y HN 0.273 nan 8.280 nan 0.000 0.447 448 P HA 0.195 nan 4.420 nan 0.000 0.279 448 P C -1.260 175.543 177.300 -0.829 0.000 1.239 448 P CA 0.178 62.461 63.100 -1.362 0.000 0.789 448 P CB 0.797 31.304 31.700 -1.988 0.000 0.933 449 W N 1.859 122.755 121.300 -0.675 0.000 3.213 449 W HA 0.404 5.065 4.660 0.002 0.000 0.318 449 W C -1.173 175.212 176.519 -0.224 0.000 1.248 449 W CA -1.183 55.961 57.345 -0.335 0.000 1.187 449 W CB 0.557 29.990 29.460 -0.044 0.000 1.403 449 W HN 0.225 nan 8.180 nan 0.000 0.556 450 R N 2.857 123.255 120.500 -0.171 0.000 2.429 450 R HA 0.150 4.492 4.340 0.003 0.000 0.302 450 R C -0.167 175.899 176.300 -0.391 0.000 1.268 450 R CA 0.147 56.086 56.100 -0.269 0.000 1.090 450 R CB 0.236 30.463 30.300 -0.121 0.000 1.102 450 R HN 0.547 nan 8.270 nan 0.000 0.522 451 N N 1.378 119.661 118.700 -0.695 0.000 3.153 451 N HA 0.136 4.878 4.740 0.003 0.000 0.177 451 N C 0.452 175.709 175.510 -0.422 0.000 1.389 451 N CA 0.352 52.973 53.050 -0.715 0.000 1.117 451 N CB 0.251 37.850 38.487 -1.481 0.000 1.201 451 N HN 0.389 nan 8.380 nan 0.000 0.503 452 G N -0.348 108.191 108.800 -0.436 0.000 2.557 452 G HA2 0.362 4.323 3.960 0.003 0.000 0.292 452 G HA3 0.362 4.323 3.960 0.003 0.000 0.292 452 G C -1.837 172.921 174.900 -0.237 0.000 1.237 452 G CA -0.797 44.157 45.100 -0.243 0.000 0.978 452 G HN 0.322 nan 8.290 nan 0.000 0.498 453 P HA -0.005 nan 4.420 nan 0.000 0.223 453 P C 0.452 177.689 177.300 -0.105 0.000 1.151 453 P CA 0.975 64.005 63.100 -0.116 0.000 0.787 453 P CB 0.371 32.031 31.700 -0.068 0.000 0.788 454 N N -0.161 118.489 118.700 -0.084 0.000 2.664 454 N HA 0.088 4.830 4.740 0.003 0.000 0.287 454 N C -1.494 174.043 175.510 0.044 0.000 1.869 454 N CA -0.229 52.828 53.050 0.012 0.000 0.832 454 N CB -0.180 38.378 38.487 0.119 0.000 1.293 454 N HN -0.285 nan 8.380 nan 0.000 0.498 455 D N 0.413 120.700 120.400 -0.188 0.000 2.177 455 D HA 0.361 5.002 4.640 0.003 0.000 0.247 455 D C -0.710 175.508 176.300 -0.137 0.000 1.063 455 D CA 0.233 54.151 54.000 -0.137 0.000 0.867 455 D CB 0.716 41.228 40.800 -0.480 0.000 1.168 455 D HN 0.254 nan 8.370 nan 0.000 0.445 456 W N 2.042 123.458 121.300 0.193 0.000 2.830 456 W HA 0.312 4.974 4.660 0.003 0.000 0.335 456 W C 0.148 176.823 176.519 0.260 0.000 1.043 456 W CA -0.896 56.582 57.345 0.221 0.000 1.239 456 W CB 1.135 30.642 29.460 0.079 0.000 1.378 456 W HN -0.109 nan 8.180 nan 0.000 0.456 457 R N 3.209 123.960 120.500 0.418 0.000 2.438 457 R HA 0.314 4.656 4.340 0.003 0.000 0.287 457 R C -2.134 174.343 176.300 0.295 0.000 1.077 457 R CA -2.112 54.114 56.100 0.210 0.000 1.034 457 R CB -0.117 30.252 30.300 0.115 0.000 0.993 457 R HN 0.127 nan 8.270 nan 0.000 0.459 458 P HA 0.030 nan 4.420 nan 0.000 0.271 458 P C -0.637 176.872 177.300 0.348 0.000 1.244 458 P CA -0.338 62.888 63.100 0.210 0.000 0.793 458 P CB 0.394 32.149 31.700 0.092 0.000 0.984 459 A N 1.708 124.676 122.820 0.247 0.000 2.488 459 A HA 0.387 4.709 4.320 0.003 0.000 0.249 459 A C 0.373 178.173 177.584 0.360 0.000 1.083 459 A CA 0.375 52.506 52.037 0.156 0.000 0.768 459 A CB -0.736 18.238 19.000 -0.044 0.000 1.017 459 A HN 0.808 nan 8.150 nan 0.000 0.496 460 H N -0.076 119.066 119.070 0.121 0.000 3.042 460 H HA 0.646 5.204 4.556 0.003 0.000 0.346 460 H C -1.891 173.297 175.328 -0.233 0.000 1.294 460 H CA -1.072 54.914 56.048 -0.103 0.000 1.141 460 H CB 0.903 30.482 29.762 -0.304 0.000 1.872 460 H HN 0.449 nan 8.280 nan 0.000 0.541 461 I N 2.037 122.399 120.570 -0.347 0.000 2.474 461 I HA 0.213 4.384 4.170 0.003 0.000 0.294 461 I C -0.044 175.781 176.117 -0.486 0.000 1.005 461 I CA -0.808 60.272 61.300 -0.367 0.000 1.113 461 I CB 1.907 39.788 38.000 -0.197 0.000 1.289 461 I HN 0.446 nan 8.210 nan 0.000 0.436 462 H N 5.343 124.021 119.070 -0.653 0.000 2.580 462 H HA 0.384 4.942 4.556 0.003 0.000 0.322 462 H C -1.176 173.605 175.328 -0.913 0.000 1.082 462 H CA 0.100 55.549 56.048 -0.997 0.000 1.383 462 H CB 1.286 29.736 29.762 -2.186 0.000 1.450 462 H HN 0.282 nan 8.280 nan 0.000 0.505 463 F N 0.138 119.781 119.950 -0.510 0.000 2.546 463 F HA 0.461 4.990 4.527 0.003 0.000 0.320 463 F C 0.582 176.361 175.800 -0.035 0.000 1.076 463 F CA -0.643 57.217 58.000 -0.233 0.000 0.928 463 F CB 2.440 41.379 39.000 -0.103 0.000 1.189 463 F HN 0.554 nan 8.300 nan 0.000 0.465 464 G N 3.161 112.103 108.800 0.238 0.000 2.683 464 G HA2 0.681 4.642 3.960 0.003 0.000 0.299 464 G HA3 0.681 4.642 3.960 0.003 0.000 0.299 464 G C -1.807 173.202 174.900 0.181 0.000 1.432 464 G CA -0.467 44.778 45.100 0.242 0.000 0.978 464 G HN 0.406 nan 8.290 nan 0.000 0.513 465 I N 1.803 122.464 120.570 0.151 0.000 2.466 465 I HA 0.293 4.465 4.170 0.003 0.000 0.289 465 I C 1.248 177.423 176.117 0.098 0.000 1.026 465 I CA -0.656 60.712 61.300 0.115 0.000 1.078 465 I CB 2.218 40.276 38.000 0.097 0.000 1.249 465 I HN 0.540 nan 8.210 nan 0.000 0.429 466 S N 4.017 119.782 115.700 0.108 0.000 2.356 466 S HA 0.424 4.896 4.470 0.003 0.000 0.219 466 S C 1.149 175.806 174.600 0.094 0.000 1.036 466 S CA 0.490 58.771 58.200 0.135 0.000 0.965 466 S CB -0.600 62.754 63.200 0.257 0.000 0.864 466 S HN 1.436 nan 8.310 nan 0.000 0.471 467 G N 1.817 110.674 108.800 0.095 0.000 2.741 467 G HA2 -0.137 3.825 3.960 0.003 0.000 0.222 467 G HA3 -0.137 3.825 3.960 0.003 0.000 0.222 467 G C -2.002 172.936 174.900 0.063 0.000 1.364 467 G CA -0.245 44.893 45.100 0.064 0.000 0.866 467 G HN 0.373 nan 8.290 nan 0.000 0.555 468 P HA 0.109 nan 4.420 nan 0.000 0.221 468 P C 0.962 178.276 177.300 0.023 0.000 1.150 468 P CA 2.029 65.184 63.100 0.091 0.000 0.800 468 P CB 0.023 31.858 31.700 0.224 0.000 0.787 469 S N -1.462 114.162 115.700 -0.127 0.000 2.705 469 S HA 0.394 4.866 4.470 0.003 0.000 0.280 469 S C 0.923 175.419 174.600 -0.174 0.000 1.174 469 S CA -0.711 57.386 58.200 -0.172 0.000 0.823 469 S CB 0.346 63.362 63.200 -0.306 0.000 1.162 469 S HN 0.010 nan 8.310 nan 0.000 0.487 470 I N -1.513 118.980 120.570 -0.127 0.000 3.001 470 I HA 0.275 4.446 4.170 0.003 0.000 0.268 470 I C 1.979 178.018 176.117 -0.130 0.000 1.267 470 I CA 0.919 62.168 61.300 -0.084 0.000 1.472 470 I CB -0.546 37.431 38.000 -0.039 0.000 1.089 470 I HN 0.643 nan 8.210 nan 0.000 0.468 471 A N 1.808 124.483 122.820 -0.241 0.000 2.016 471 A HA -0.093 4.229 4.320 0.003 0.000 0.217 471 A C 2.420 179.838 177.584 -0.276 0.000 1.162 471 A CA 1.848 53.726 52.037 -0.266 0.000 0.662 471 A CB -0.964 17.806 19.000 -0.383 0.000 0.812 471 A HN 0.621 nan 8.150 nan 0.000 0.450 472 T N -2.569 111.779 114.554 -0.343 0.000 3.037 472 T HA 0.116 4.468 4.350 0.003 0.000 0.252 472 T C 0.910 175.565 174.700 -0.074 0.000 1.073 472 T CA 0.498 62.475 62.100 -0.205 0.000 1.091 472 T CB -0.382 68.350 68.868 -0.227 0.000 0.935 472 T HN 0.282 nan 8.240 nan 0.000 0.488 473 K N 1.663 122.027 120.400 -0.059 0.000 2.530 473 K HA 0.245 4.566 4.320 0.003 0.000 0.280 473 K C -0.793 175.821 176.600 0.023 0.000 1.004 473 K CA -0.128 56.163 56.287 0.006 0.000 1.071 473 K CB -0.169 32.342 32.500 0.019 0.000 0.876 473 K HN 0.388 nan 8.250 nan 0.000 0.487 474 L N 5.198 126.457 121.223 0.060 0.000 2.434 474 L HA 0.585 4.927 4.340 0.003 0.000 0.260 474 L C -1.526 175.415 176.870 0.118 0.000 0.983 474 L CA -0.582 54.307 54.840 0.081 0.000 0.820 474 L CB 1.746 43.861 42.059 0.093 0.000 1.361 474 L HN 0.770 nan 8.230 nan 0.000 0.410 475 I N 3.118 123.763 120.570 0.127 0.000 2.436 475 I HA 0.587 4.759 4.170 0.003 0.000 0.289 475 I C -0.208 175.988 176.117 0.132 0.000 1.010 475 I CA -0.174 61.224 61.300 0.162 0.000 1.098 475 I CB 2.047 40.169 38.000 0.203 0.000 1.266 475 I HN 0.676 nan 8.210 nan 0.000 0.434 476 T N 4.559 119.181 114.554 0.113 0.000 2.618 476 T HA 0.514 4.865 4.350 0.003 0.000 0.286 476 T C -1.709 172.945 174.700 -0.076 0.000 1.027 476 T CA -0.428 61.699 62.100 0.046 0.000 1.063 476 T CB 1.899 70.811 68.868 0.074 0.000 1.440 476 T HN 0.599 nan 8.240 nan 0.000 0.505 477 Q N 1.038 120.699 119.800 -0.232 0.000 2.315 477 Q HA 0.520 4.862 4.340 0.003 0.000 0.273 477 Q C -1.510 173.969 176.000 -0.868 0.000 1.053 477 Q CA -0.608 54.851 55.803 -0.572 0.000 0.817 477 Q CB 2.948 31.250 28.738 -0.727 0.000 1.326 477 Q HN 0.630 nan 8.270 nan 0.000 0.423 478 L N 2.343 122.952 121.223 -1.024 0.000 2.307 478 L HA 0.562 4.903 4.340 0.003 0.000 0.282 478 L C -1.609 174.523 176.870 -1.231 0.000 1.051 478 L CA -0.461 53.564 54.840 -1.359 0.000 0.804 478 L CB 0.552 41.701 42.059 -1.517 0.000 1.197 478 L HN 0.600 nan 8.230 nan 0.000 0.431 479 Y N 3.101 123.033 120.300 -0.612 0.000 2.598 479 Y HA 0.530 5.082 4.550 0.003 0.000 0.340 479 Y C -0.632 174.913 175.900 -0.592 0.000 1.038 479 Y CA -0.786 57.071 58.100 -0.404 0.000 1.100 479 Y CB 1.563 39.912 38.460 -0.185 0.000 1.281 479 Y HN 0.349 nan 8.280 nan 0.000 0.488 480 F N 0.185 120.129 119.950 -0.011 0.000 2.421 480 F HA 0.290 4.818 4.527 0.002 0.000 0.337 480 F C 0.503 176.320 175.800 0.028 0.000 1.105 480 F CA -1.264 56.672 58.000 -0.107 0.000 1.049 480 F CB 1.040 39.867 39.000 -0.289 0.000 1.139 480 F HN 0.423 nan 8.300 nan 0.000 0.479 481 E N 1.522 121.877 120.200 0.259 0.000 2.652 481 E HA 0.192 4.543 4.350 0.003 0.000 0.255 481 E C 1.206 177.917 176.600 0.184 0.000 0.952 481 E CA 1.237 57.769 56.400 0.221 0.000 0.947 481 E CB 0.123 29.991 29.700 0.280 0.000 0.912 481 E HN 0.923 nan 8.360 nan 0.000 0.489 482 G N 4.224 113.094 108.800 0.116 0.000 2.234 482 G HA2 -0.320 3.641 3.960 0.003 0.000 0.260 482 G HA3 -0.320 3.641 3.960 0.003 0.000 0.260 482 G C 0.163 175.098 174.900 0.059 0.000 0.987 482 G CA 0.180 45.327 45.100 0.079 0.000 0.625 482 G HN 0.737 nan 8.290 nan 0.000 0.532 483 D N 1.965 122.410 120.400 0.075 0.000 2.554 483 D HA 0.145 4.786 4.640 0.003 0.000 0.251 483 D C 0.181 176.490 176.300 0.015 0.000 1.213 483 D CA -0.568 53.464 54.000 0.052 0.000 0.900 483 D CB 1.076 41.932 40.800 0.093 0.000 1.135 483 D HN 0.297 nan 8.370 nan 0.000 0.522 484 P HA -0.098 nan 4.420 nan 0.000 0.230 484 P C 1.676 178.963 177.300 -0.021 0.000 1.158 484 P CA 0.473 63.564 63.100 -0.015 0.000 0.769 484 P CB 0.375 32.062 31.700 -0.022 0.000 0.807 485 L N -0.994 120.220 121.223 -0.014 0.000 2.313 485 L HA -0.032 4.310 4.340 0.003 0.000 0.214 485 L C 2.652 179.498 176.870 -0.041 0.000 1.119 485 L CA 0.470 55.308 54.840 -0.002 0.000 0.809 485 L CB -0.602 41.482 42.059 0.041 0.000 0.933 485 L HN -0.151 nan 8.230 nan 0.000 0.449 486 I N 0.851 121.369 120.570 -0.086 0.000 2.091 486 I HA -0.281 3.890 4.170 0.003 0.000 0.240 486 I C -0.415 175.600 176.117 -0.169 0.000 1.046 486 I CA 1.767 62.951 61.300 -0.193 0.000 1.306 486 I CB -1.580 36.304 38.000 -0.193 0.000 1.018 486 I HN 0.258 nan 8.210 nan 0.000 0.404 487 P HA -0.081 nan 4.420 nan 0.000 0.234 487 P C 1.312 178.581 177.300 -0.051 0.000 1.167 487 P CA 1.376 64.430 63.100 -0.076 0.000 0.763 487 P CB -0.059 31.612 31.700 -0.049 0.000 0.835 488 M N -2.457 117.122 119.600 -0.036 0.000 2.414 488 M HA 0.095 4.577 4.480 0.003 0.000 0.251 488 M C 0.677 176.990 176.300 0.022 0.000 1.116 488 M CA -0.078 55.223 55.300 0.002 0.000 1.056 488 M CB -0.064 32.552 32.600 0.026 0.000 1.388 488 M HN -0.142 nan 8.290 nan 0.000 0.487 489 C N 3.760 123.053 119.300 -0.012 0.000 2.624 489 C HA 0.155 4.616 4.460 0.003 0.000 0.397 489 C C -1.004 173.984 174.990 -0.003 0.000 1.331 489 C CA -1.383 57.637 59.018 0.004 0.000 1.716 489 C CB 0.222 27.900 27.740 -0.103 0.000 2.452 489 C HN 0.261 nan 8.230 nan 0.000 0.586 490 P HA -0.096 nan 4.420 nan 0.000 0.216 490 P C 1.484 178.784 177.300 0.001 0.000 1.150 490 P CA 1.560 64.715 63.100 0.091 0.000 0.837 490 P CB 0.048 31.868 31.700 0.199 0.000 0.786 491 I N -1.362 119.133 120.570 -0.126 0.000 2.252 491 I HA -0.173 3.998 4.170 0.003 0.000 0.245 491 I C 2.132 178.139 176.117 -0.184 0.000 1.102 491 I CA 1.185 62.285 61.300 -0.333 0.000 1.385 491 I CB -0.511 37.153 38.000 -0.560 0.000 1.064 491 I HN -0.171 nan 8.210 nan 0.000 0.414 492 V N 0.887 120.687 119.914 -0.190 0.000 2.295 492 V HA -0.273 3.848 4.120 0.003 0.000 0.246 492 V C 2.154 178.171 176.094 -0.128 0.000 1.049 492 V CA 1.776 63.953 62.300 -0.205 0.000 1.024 492 V CB -0.625 30.976 31.823 -0.370 0.000 0.648 492 V HN 0.366 nan 8.190 nan 0.000 0.447 493 K N 0.876 121.219 120.400 -0.095 0.000 2.574 493 K HA -0.084 4.237 4.320 0.003 0.000 0.193 493 K C 2.159 178.743 176.600 -0.027 0.000 1.035 493 K CA 1.114 57.367 56.287 -0.056 0.000 0.982 493 K CB -0.228 32.253 32.500 -0.031 0.000 0.795 493 K HN 0.668 nan 8.250 nan 0.000 0.491 494 S N 0.624 116.313 115.700 -0.019 0.000 2.442 494 S HA -0.079 4.393 4.470 0.003 0.000 0.236 494 S C 0.877 175.476 174.600 -0.002 0.000 1.007 494 S CA 0.434 58.651 58.200 0.028 0.000 0.965 494 S CB -0.354 62.886 63.200 0.066 0.000 0.773 494 S HN 0.154 nan 8.310 nan 0.000 0.504 495 I N 1.887 122.426 120.570 -0.052 0.000 2.352 495 I HA 0.313 4.485 4.170 0.003 0.000 0.290 495 I C 1.379 177.430 176.117 -0.109 0.000 1.036 495 I CA -0.255 60.981 61.300 -0.106 0.000 1.336 495 I CB 1.276 39.171 38.000 -0.175 0.000 1.407 495 I HN 0.228 nan 8.210 nan 0.000 0.497 496 A N 5.361 128.124 122.820 -0.096 0.000 1.970 496 A HA -0.098 4.223 4.320 0.003 0.000 0.216 496 A C 1.052 178.578 177.584 -0.097 0.000 1.170 496 A CA 0.713 52.708 52.037 -0.070 0.000 0.645 496 A CB -0.357 18.627 19.000 -0.027 0.000 0.816 496 A HN 0.823 nan 8.150 nan 0.000 0.447 497 N N 0.268 118.864 118.700 -0.173 0.000 2.422 497 N HA 0.236 4.977 4.740 0.003 0.000 0.266 497 N C -1.718 173.655 175.510 -0.228 0.000 1.007 497 N CA -1.802 51.138 53.050 -0.183 0.000 0.941 497 N CB 1.641 40.001 38.487 -0.213 0.000 1.115 497 N HN -0.026 nan 8.380 nan 0.000 0.492 498 P HA -0.148 nan 4.420 nan 0.000 0.220 498 P C 0.232 177.469 177.300 -0.104 0.000 1.148 498 P CA 1.317 64.356 63.100 -0.101 0.000 0.803 498 P CB 0.328 31.998 31.700 -0.050 0.000 0.782 499 E N 0.163 120.310 120.200 -0.088 0.000 2.150 499 E HA -0.062 4.289 4.350 0.003 0.000 0.193 499 E C 2.265 178.789 176.600 -0.125 0.000 0.985 499 E CA 1.109 57.508 56.400 -0.002 0.000 0.814 499 E CB -0.484 29.324 29.700 0.180 0.000 0.752 499 E HN 0.220 nan 8.360 nan 0.000 0.466 500 A N 0.568 123.044 122.820 -0.574 0.000 1.929 500 A HA -0.089 4.233 4.320 0.003 0.000 0.216 500 A C 2.399 179.765 177.584 -0.363 0.000 1.176 500 A CA 0.750 52.250 52.037 -0.895 0.000 0.628 500 A CB -0.385 17.639 19.000 -1.626 0.000 0.816 500 A HN 0.120 nan 8.150 nan 0.000 0.444 501 V N 0.204 119.967 119.914 -0.252 0.000 2.407 501 V HA -0.257 3.864 4.120 0.003 0.000 0.248 501 V C 2.650 178.724 176.094 -0.032 0.000 1.055 501 V CA 1.933 64.160 62.300 -0.122 0.000 1.049 501 V CB -0.718 31.032 31.823 -0.122 0.000 0.662 501 V HN 0.531 nan 8.190 nan 0.000 0.455 502 Q N -0.186 119.598 119.800 -0.027 0.000 2.181 502 Q HA -0.254 4.088 4.340 0.003 0.000 0.205 502 Q C 2.223 178.261 176.000 0.064 0.000 0.980 502 Q CA 1.572 57.391 55.803 0.027 0.000 0.862 502 Q CB -0.371 28.388 28.738 0.035 0.000 0.905 502 Q HN 0.703 nan 8.270 nan 0.000 0.429 503 Q N -0.295 119.542 119.800 0.061 0.000 2.369 503 Q HA 0.003 4.344 4.340 0.003 0.000 0.206 503 Q C 1.722 177.810 176.000 0.148 0.000 0.963 503 Q CA 0.475 56.326 55.803 0.080 0.000 0.894 503 Q CB 0.183 28.975 28.738 0.089 0.000 0.965 503 Q HN 0.366 nan 8.270 nan 0.000 0.475 504 L N 0.293 121.618 121.223 0.170 0.000 2.592 504 L HA 0.184 4.526 4.340 0.003 0.000 0.227 504 L C 0.451 177.422 176.870 0.169 0.000 1.127 504 L CA -0.066 54.918 54.840 0.240 0.000 0.884 504 L CB 0.308 42.485 42.059 0.197 0.000 1.065 504 L HN 0.105 nan 8.230 nan 0.000 0.457 505 I N 0.880 121.552 120.570 0.170 0.000 2.304 505 I HA 0.261 4.432 4.170 0.003 0.000 0.291 505 I C 0.640 176.830 176.117 0.121 0.000 1.018 505 I CA -0.344 61.012 61.300 0.094 0.000 1.260 505 I CB 1.308 39.366 38.000 0.096 0.000 1.390 505 I HN -0.048 nan 8.210 nan 0.000 0.475 506 A N 7.874 130.688 122.820 -0.011 0.000 2.388 506 A HA 0.454 4.776 4.320 0.003 0.000 0.257 506 A C -0.123 177.616 177.584 0.258 0.000 1.095 506 A CA -0.486 51.625 52.037 0.123 0.000 0.791 506 A CB 0.348 19.283 19.000 -0.107 0.000 1.029 506 A HN 0.565 nan 8.150 nan 0.000 0.489 507 K N 1.788 122.347 120.400 0.265 0.000 2.138 507 K HA 0.361 4.682 4.320 0.003 0.000 0.263 507 K C -0.527 176.121 176.600 0.081 0.000 0.965 507 K CA -0.895 55.510 56.287 0.196 0.000 0.868 507 K CB 1.781 34.343 32.500 0.104 0.000 1.083 507 K HN 0.593 nan 8.250 nan 0.000 0.443 508 L N 2.023 123.207 121.223 -0.066 0.000 2.525 508 L HA -0.015 4.326 4.340 0.003 0.000 0.278 508 L C -0.184 176.543 176.870 -0.239 0.000 1.218 508 L CA 0.922 55.495 54.840 -0.446 0.000 0.878 508 L CB 0.053 41.963 42.059 -0.250 0.000 1.127 508 L HN 0.545 nan 8.230 nan 0.000 0.492 509 D N 4.733 124.968 120.400 -0.275 0.000 2.378 509 D HA 0.178 4.819 4.640 0.003 0.000 0.265 509 D C 0.749 176.986 176.300 -0.106 0.000 1.229 509 D CA -0.369 53.557 54.000 -0.123 0.000 0.914 509 D CB 0.652 41.414 40.800 -0.064 0.000 1.140 509 D HN 0.494 nan 8.370 nan 0.000 0.516 510 M N 1.115 120.662 119.600 -0.088 0.000 2.213 510 M HA -0.094 4.388 4.480 0.003 0.000 0.263 510 M C 1.264 177.538 176.300 -0.042 0.000 1.062 510 M CA 0.797 56.059 55.300 -0.063 0.000 1.105 510 M CB -0.667 31.904 32.600 -0.049 0.000 1.385 510 M HN 0.353 nan 8.290 nan 0.000 0.417 511 N N 0.612 119.290 118.700 -0.037 0.000 2.289 511 N HA -0.146 4.596 4.740 0.003 0.000 0.184 511 N C 1.208 176.701 175.510 -0.028 0.000 1.016 511 N CA 1.057 54.090 53.050 -0.028 0.000 0.872 511 N CB -0.392 38.080 38.487 -0.024 0.000 0.973 511 N HN 0.380 nan 8.380 nan 0.000 0.433 512 N N 0.170 118.853 118.700 -0.029 0.000 2.254 512 N HA 0.160 4.901 4.740 0.003 0.000 0.190 512 N C -0.210 175.293 175.510 -0.013 0.000 1.107 512 N CA -0.153 52.883 53.050 -0.022 0.000 0.869 512 N CB 0.307 38.784 38.487 -0.017 0.000 0.983 512 N HN 0.135 nan 8.380 nan 0.000 0.487 513 A N 0.256 123.065 122.820 -0.019 0.000 2.406 513 A HA 0.310 4.632 4.320 0.003 0.000 0.243 513 A C -0.148 177.433 177.584 -0.004 0.000 1.082 513 A CA -0.143 51.888 52.037 -0.010 0.000 0.786 513 A CB 0.131 19.118 19.000 -0.022 0.000 1.029 513 A HN 0.229 nan 8.150 nan 0.000 0.495 514 N N 1.741 120.443 118.700 0.004 0.000 2.501 514 N HA 0.390 5.132 4.740 0.003 0.000 0.245 514 N C -2.881 172.630 175.510 0.002 0.000 0.974 514 N CA -1.502 51.550 53.050 0.004 0.000 0.941 514 N CB 1.004 39.497 38.487 0.011 0.000 1.122 514 N HN 0.270 nan 8.380 nan 0.000 0.507 515 P HA -0.012 nan 4.420 nan 0.000 0.263 515 P C 0.456 177.755 177.300 -0.001 0.000 1.175 515 P CA 0.234 63.332 63.100 -0.003 0.000 0.761 515 P CB 0.380 32.077 31.700 -0.004 0.000 0.794 516 M N -0.561 119.038 119.600 -0.001 0.000 2.818 516 M HA -0.248 4.233 4.480 0.003 0.000 0.194 516 M C 0.224 176.525 176.300 0.001 0.000 0.586 516 M CA 1.297 56.597 55.300 -0.001 0.000 0.664 516 M CB -2.116 30.483 32.600 -0.001 0.000 2.418 516 M HN 0.477 nan 8.290 nan 0.000 0.517 517 D N -0.314 120.088 120.400 0.004 0.000 3.093 517 D HA 0.296 4.937 4.640 0.003 0.000 0.206 517 D C 0.218 176.524 176.300 0.011 0.000 1.512 517 D CA 1.645 55.649 54.000 0.007 0.000 1.420 517 D CB 0.851 41.657 40.800 0.010 0.000 1.166 517 D HN 0.602 nan 8.370 nan 0.000 0.285 518 C N 0.411 119.720 119.300 0.016 0.000 3.239 518 C HA 0.777 5.238 4.460 0.003 0.000 0.317 518 C C -0.121 174.884 174.990 0.026 0.000 1.310 518 C CA -1.224 57.809 59.018 0.026 0.000 1.371 518 C CB 0.363 28.127 27.740 0.040 0.000 1.714 518 C HN 0.330 nan 8.230 nan 0.000 0.473 519 L N 1.540 122.786 121.223 0.038 0.000 2.569 519 L HA 0.847 5.189 4.340 0.003 0.000 0.247 519 L C 0.641 177.539 176.870 0.046 0.000 1.135 519 L CA -0.118 54.733 54.840 0.018 0.000 0.812 519 L CB 1.164 43.232 42.059 0.014 0.000 1.431 519 L HN 1.115 nan 8.230 nan 0.000 0.499 520 A N -0.290 122.514 122.820 -0.027 0.000 2.549 520 A HA 0.702 5.023 4.320 0.003 0.000 0.297 520 A C -1.951 175.530 177.584 -0.173 0.000 1.061 520 A CA -0.342 51.705 52.037 0.016 0.000 0.690 520 A CB 1.125 20.137 19.000 0.019 0.000 1.287 520 A HN 0.457 nan 8.150 nan 0.000 0.402 521 Y N 0.114 120.495 120.300 0.136 0.000 2.485 521 Y HA 0.723 5.275 4.550 0.002 0.000 0.345 521 Y C 0.332 176.308 175.900 0.128 0.000 0.998 521 Y CA -0.444 57.742 58.100 0.144 0.000 1.059 521 Y CB 2.216 40.794 38.460 0.196 0.000 1.234 521 Y HN 0.763 nan 8.280 nan 0.000 0.461 522 R N 2.749 123.389 120.500 0.234 0.000 2.393 522 R HA 0.528 4.870 4.340 0.003 0.000 0.315 522 R C -2.347 174.113 176.300 0.267 0.000 0.952 522 R CA -0.563 55.647 56.100 0.184 0.000 0.842 522 R CB 0.406 30.766 30.300 0.100 0.000 1.163 522 R HN 0.544 nan 8.270 nan 0.000 0.450 523 F N 4.455 124.438 119.950 0.055 0.000 2.716 523 F HA 0.426 4.954 4.527 0.002 0.000 0.354 523 F C -1.299 174.533 175.800 0.053 0.000 1.168 523 F CA -0.968 57.036 58.000 0.007 0.000 1.045 523 F CB 1.240 40.190 39.000 -0.083 0.000 1.311 523 F HN 0.542 nan 8.300 nan 0.000 0.477 524 D N 6.694 126.895 120.400 -0.331 0.000 2.177 524 D HA 0.463 5.105 4.640 0.003 0.000 0.247 524 D C -0.100 175.857 176.300 -0.571 0.000 1.063 524 D CA 0.157 53.975 54.000 -0.303 0.000 0.867 524 D CB 2.331 43.031 40.800 -0.167 0.000 1.168 524 D HN 0.410 nan 8.370 nan 0.000 0.445 525 I N 1.058 121.392 120.570 -0.392 0.000 2.474 525 I HA 0.298 4.470 4.170 0.003 0.000 0.294 525 I C -0.452 175.561 176.117 -0.173 0.000 1.005 525 I CA -1.049 60.039 61.300 -0.354 0.000 1.113 525 I CB 2.155 39.986 38.000 -0.283 0.000 1.289 525 I HN -0.092 nan 8.210 nan 0.000 0.436 526 V N 6.791 126.629 119.914 -0.126 0.000 2.378 526 V HA 0.442 4.564 4.120 0.003 0.000 0.288 526 V C 0.042 176.125 176.094 -0.018 0.000 1.016 526 V CA -0.520 61.741 62.300 -0.066 0.000 0.840 526 V CB 1.504 33.286 31.823 -0.069 0.000 0.994 526 V HN 0.480 nan 8.190 nan 0.000 0.431 527 L N 3.934 125.160 121.223 0.004 0.000 2.375 527 L HA 0.613 4.955 4.340 0.003 0.000 0.268 527 L C 0.707 177.610 176.870 0.056 0.000 1.058 527 L CA -0.989 53.875 54.840 0.040 0.000 0.803 527 L CB 1.086 43.174 42.059 0.047 0.000 1.212 527 L HN 0.541 nan 8.230 nan 0.000 0.451 528 R N 0.596 121.146 120.500 0.083 0.000 2.566 528 R HA 0.058 4.400 4.340 0.003 0.000 0.273 528 R C 0.369 176.781 176.300 0.187 0.000 0.981 528 R CA 0.043 56.212 56.100 0.115 0.000 1.091 528 R CB -0.064 30.327 30.300 0.153 0.000 0.924 528 R HN 0.825 nan 8.270 nan 0.000 0.411 529 G N 1.774 110.619 108.800 0.074 0.000 2.380 529 G HA2 -0.032 3.929 3.960 0.003 0.000 0.242 529 G HA3 -0.032 3.929 3.960 0.003 0.000 0.242 529 G C -0.565 174.516 174.900 0.302 0.000 1.298 529 G CA -0.318 44.830 45.100 0.080 0.000 0.878 529 G HN 0.566 nan 8.290 nan 0.000 0.542 530 Q N 0.835 120.827 119.800 0.320 0.000 2.293 530 Q HA 0.546 4.888 4.340 0.003 0.000 0.261 530 Q C 0.176 176.094 176.000 -0.137 0.000 0.960 530 Q CA -0.901 54.841 55.803 -0.100 0.000 0.882 530 Q CB 1.108 29.780 28.738 -0.110 0.000 1.275 530 Q HN 0.781 nan 8.270 nan 0.000 0.445 531 R N 0.081 120.408 120.500 -0.288 0.000 2.888 531 R HA 0.762 5.103 4.340 0.003 0.000 0.264 531 R C -1.165 174.948 176.300 -0.312 0.000 1.045 531 R CA -0.873 55.045 56.100 -0.302 0.000 0.962 531 R CB 0.717 30.864 30.300 -0.256 0.000 1.210 531 R HN 0.380 nan 8.270 nan 0.000 0.479 532 K N 0.451 120.686 120.400 -0.274 0.000 2.154 532 K HA 0.284 4.606 4.320 0.003 0.000 0.264 532 K C 0.238 176.669 176.600 -0.281 0.000 1.008 532 K CA -0.069 56.080 56.287 -0.229 0.000 0.937 532 K CB 0.392 32.788 32.500 -0.174 0.000 1.002 532 K HN 0.771 nan 8.250 nan 0.000 0.469 533 T N -0.228 114.196 114.554 -0.217 0.000 2.898 533 T HA 0.499 4.850 4.350 0.003 0.000 0.301 533 T C 0.019 174.625 174.700 -0.157 0.000 1.049 533 T CA 0.067 62.044 62.100 -0.204 0.000 1.095 533 T CB 0.142 68.949 68.868 -0.102 0.000 0.976 533 T HN 1.098 nan 8.240 nan 0.000 0.539 534 H N -0.871 118.161 119.070 -0.064 0.000 3.046 534 H HA 0.438 4.996 4.556 0.002 0.000 0.363 534 H C -0.386 174.940 175.328 -0.003 0.000 1.203 534 H CA -2.628 53.325 56.048 -0.159 0.000 1.169 534 H CB -0.295 29.366 29.762 -0.168 0.000 1.851 534 H HN 0.560 nan 8.280 nan 0.000 0.546 535 F N -0.868 119.165 119.950 0.138 0.000 3.082 535 F HA -0.269 4.260 4.527 0.002 0.000 0.272 535 F C 0.682 176.523 175.800 0.070 0.000 0.936 535 F CA 1.314 59.345 58.000 0.053 0.000 0.920 535 F CB -1.662 37.323 39.000 -0.025 0.000 0.901 535 F HN 0.716 nan 8.300 nan 0.000 0.695 536 E N 0.000 120.302 120.200 0.171 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.473 56.400 0.122 0.000 0.976 536 E CB 0.000 29.746 29.700 0.077 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440