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_N 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 0.000 177.300 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.029 122.790 122.820 -0.002 0.000 2.425 302 A HA 0.595 4.916 4.320 0.002 0.000 0.242 302 A C 0.171 177.760 177.584 0.007 0.000 1.077 302 A CA 0.849 52.887 52.037 0.002 0.000 0.781 302 A CB -0.281 18.718 19.000 -0.000 0.000 1.020 302 A HN 0.854 nan 8.150 nan 0.000 0.494 303 Q N 0.389 120.196 119.800 0.012 0.000 2.394 303 Q HA 0.519 4.860 4.340 0.002 0.000 0.273 303 Q C -0.890 175.121 176.000 0.019 0.000 1.089 303 Q CA -0.252 55.558 55.803 0.011 0.000 0.812 303 Q CB 1.250 29.990 28.738 0.003 0.000 1.353 303 Q HN 0.891 nan 8.270 nan 0.000 0.438 304 D N 0.782 121.192 120.400 0.016 0.000 2.470 304 D HA 0.173 4.814 4.640 0.002 0.000 0.226 304 D C 0.280 176.579 176.300 -0.002 0.000 1.196 304 D CA 0.301 54.313 54.000 0.020 0.000 0.979 304 D CB 0.169 40.981 40.800 0.020 0.000 1.059 304 D HN 0.623 nan 8.370 nan 0.000 0.515 305 N N 0.497 119.190 118.700 -0.011 0.000 2.159 305 N HA 0.112 4.853 4.740 0.002 0.000 0.217 305 N C -0.649 174.808 175.510 -0.089 0.000 1.223 305 N CA -0.475 52.548 53.050 -0.044 0.000 0.896 305 N CB 0.826 39.290 38.487 -0.038 0.000 1.064 305 N HN 0.013 nan 8.380 nan 0.000 0.518 306 S N -0.101 115.539 115.700 -0.100 0.000 2.634 306 S HA 0.635 5.106 4.470 0.002 0.000 0.296 306 S C -0.907 173.544 174.600 -0.248 0.000 1.104 306 S CA -0.868 57.184 58.200 -0.247 0.000 0.920 306 S CB 2.005 64.964 63.200 -0.402 0.000 1.111 306 S HN 0.045 nan 8.310 nan 0.000 0.493 307 R N 0.711 120.974 120.500 -0.395 0.000 2.686 307 R HA 0.544 4.885 4.340 0.002 0.000 0.286 307 R C -1.750 174.280 176.300 -0.451 0.000 0.969 307 R CA -0.438 55.511 56.100 -0.252 0.000 0.898 307 R CB 1.089 31.295 30.300 -0.157 0.000 1.183 307 R HN 0.534 nan 8.270 nan 0.000 0.456 308 F N 0.566 120.532 119.950 0.026 0.000 2.469 308 F HA 0.326 4.854 4.527 0.001 0.000 0.332 308 F C 0.677 176.499 175.800 0.037 0.000 1.103 308 F CA -1.086 56.939 58.000 0.042 0.000 0.979 308 F CB 1.503 40.525 39.000 0.035 0.000 1.137 308 F HN 0.026 nan 8.300 nan 0.000 0.463 309 V N 4.934 124.954 119.914 0.176 0.000 2.617 309 V HA -0.086 4.035 4.120 0.002 0.000 0.304 309 V C 0.592 176.745 176.094 0.098 0.000 1.040 309 V CA -0.255 62.098 62.300 0.089 0.000 1.149 309 V CB -0.412 31.409 31.823 -0.003 0.000 0.914 309 V HN 0.339 nan 8.190 nan 0.000 0.487 310 I N 5.425 126.038 120.570 0.071 0.000 2.683 310 I HA 0.104 4.275 4.170 0.002 0.000 0.286 310 I C 1.127 177.284 176.117 0.067 0.000 1.175 310 I CA 0.296 61.638 61.300 0.069 0.000 1.429 310 I CB -0.342 37.691 38.000 0.056 0.000 1.371 310 I HN 0.634 nan 8.210 nan 0.000 0.569 311 R N 3.436 123.985 120.500 0.082 0.000 2.623 311 R HA 0.004 4.345 4.340 0.002 0.000 0.271 311 R C -0.101 176.280 176.300 0.136 0.000 1.043 311 R CA -0.265 55.910 56.100 0.124 0.000 1.083 311 R CB 0.369 30.731 30.300 0.103 0.000 0.974 311 R HN 0.474 nan 8.270 nan 0.000 0.436 312 D N 2.281 122.797 120.400 0.193 0.000 2.456 312 D HA 0.075 4.716 4.640 0.002 0.000 0.219 312 D C 0.471 176.957 176.300 0.311 0.000 1.126 312 D CA -0.185 53.926 54.000 0.186 0.000 0.890 312 D CB 0.535 41.400 40.800 0.107 0.000 1.025 312 D HN 0.332 nan 8.370 nan 0.000 0.511 313 R N 2.278 122.911 120.500 0.221 0.000 2.339 313 R HA 0.087 4.428 4.340 0.002 0.000 0.199 313 R C 0.972 177.384 176.300 0.186 0.000 1.018 313 R CA 0.254 56.478 56.100 0.206 0.000 1.036 313 R CB 0.300 30.675 30.300 0.124 0.000 0.899 313 R HN 0.347 nan 8.270 nan 0.000 0.473 314 N N -0.557 118.257 118.700 0.191 0.000 2.325 314 N HA -0.084 4.657 4.740 0.002 0.000 0.182 314 N C 0.846 176.477 175.510 0.201 0.000 1.088 314 N CA 0.326 53.471 53.050 0.158 0.000 0.879 314 N CB 0.284 38.847 38.487 0.126 0.000 0.983 314 N HN 0.394 nan 8.380 nan 0.000 0.471 315 W N 1.910 123.224 121.300 0.023 0.000 2.526 315 W HA 0.024 4.684 4.660 -0.000 0.000 0.294 315 W C 0.580 177.046 176.519 -0.090 0.000 1.181 315 W CA 0.675 57.985 57.345 -0.058 0.000 1.373 315 W CB -0.191 29.198 29.460 -0.118 0.000 1.112 315 W HN -0.019 nan 8.180 nan 0.000 0.545 316 H N 1.494 120.652 119.070 0.146 0.000 2.745 316 H HA 0.079 4.636 4.556 0.003 0.000 0.373 316 H C -1.765 173.560 175.328 -0.006 0.000 1.226 316 H CA -0.582 55.489 56.048 0.040 0.000 1.435 316 H CB -0.122 29.700 29.762 0.101 0.000 1.461 316 H HN -0.120 nan 8.280 nan 0.000 0.616 317 P HA 0.018 nan 4.420 nan 0.000 0.271 317 P C 0.000 177.359 177.300 0.097 0.000 1.218 317 P CA -0.307 62.836 63.100 0.070 0.000 0.780 317 P CB 1.026 32.770 31.700 0.073 0.000 0.901 318 K N 1.285 121.729 120.400 0.074 0.000 2.120 318 K HA 0.320 4.641 4.320 0.002 0.000 0.245 318 K C 1.501 178.142 176.600 0.068 0.000 1.024 318 K CA -0.400 55.928 56.287 0.069 0.000 0.906 318 K CB 0.155 32.688 32.500 0.054 0.000 1.051 318 K HN 0.435 nan 8.250 nan 0.000 0.491 319 A N 0.949 123.801 122.820 0.052 0.000 1.855 319 A HA -0.086 4.235 4.320 0.002 0.000 0.215 319 A C 0.791 178.395 177.584 0.034 0.000 1.191 319 A CA 0.960 53.022 52.037 0.041 0.000 0.613 319 A CB -0.227 18.788 19.000 0.026 0.000 0.829 319 A HN 0.430 nan 8.150 nan 0.000 0.442 320 L N 1.985 123.225 121.223 0.029 0.000 2.268 320 L HA 0.458 4.799 4.340 0.002 0.000 0.289 320 L C -0.169 176.724 176.870 0.038 0.000 1.064 320 L CA 0.714 55.567 54.840 0.021 0.000 0.824 320 L CB 0.689 42.756 42.059 0.013 0.000 1.202 320 L HN 0.250 nan 8.230 nan 0.000 0.433 321 T N 2.881 117.468 114.554 0.054 0.000 3.133 321 T HA 0.399 4.750 4.350 0.002 0.000 0.368 321 T C -1.964 172.792 174.700 0.094 0.000 1.190 321 T CA -1.443 60.708 62.100 0.084 0.000 1.282 321 T CB 0.915 69.860 68.868 0.128 0.000 1.042 321 T HN 0.387 nan 8.240 nan 0.000 0.536 322 P HA -0.154 nan 4.420 nan 0.000 0.218 322 P C 1.055 178.394 177.300 0.064 0.000 1.152 322 P CA 1.213 64.337 63.100 0.040 0.000 0.857 322 P CB 0.147 31.859 31.700 0.020 0.000 0.787 323 D N -2.355 118.096 120.400 0.085 0.000 2.263 323 D HA -0.153 4.489 4.640 0.002 0.000 0.208 323 D C 0.554 176.961 176.300 0.179 0.000 0.971 323 D CA 0.903 54.958 54.000 0.092 0.000 0.867 323 D CB -0.563 40.279 40.800 0.069 0.000 0.929 323 D HN 0.238 nan 8.370 nan 0.000 0.492 324 Y N 2.334 122.674 120.300 0.066 0.000 2.676 324 Y HA 0.182 4.733 4.550 0.002 0.000 0.338 324 Y C 1.069 177.023 175.900 0.090 0.000 1.057 324 Y CA -1.201 56.983 58.100 0.139 0.000 1.314 324 Y CB -0.257 38.291 38.460 0.148 0.000 1.164 324 Y HN -0.257 nan 8.280 nan 0.000 0.509 325 K N 1.546 122.036 120.400 0.150 0.000 2.052 325 K HA -0.222 4.099 4.320 0.002 0.000 0.215 325 K C 1.615 178.143 176.600 -0.121 0.000 1.053 325 K CA 2.549 58.830 56.287 -0.009 0.000 0.934 325 K CB -0.177 32.314 32.500 -0.014 0.000 0.717 325 K HN 0.546 nan 8.250 nan 0.000 0.450 326 T N 0.764 115.188 114.554 -0.216 0.000 2.849 326 T HA -0.157 4.194 4.350 0.002 0.000 0.270 326 T C 2.018 176.518 174.700 -0.334 0.000 1.066 326 T CA 1.575 63.519 62.100 -0.261 0.000 1.130 326 T CB -0.314 68.425 68.868 -0.215 0.000 0.864 326 T HN 0.436 nan 8.240 nan 0.000 0.481 327 S N 1.170 116.581 115.700 -0.481 0.000 2.423 327 S HA -0.033 4.438 4.470 0.002 0.000 0.231 327 S C 2.002 176.520 174.600 -0.137 0.000 1.014 327 S CA 0.447 58.466 58.200 -0.302 0.000 0.965 327 S CB -0.723 62.325 63.200 -0.252 0.000 0.785 327 S HN 0.537 nan 8.310 nan 0.000 0.495 328 I N 2.079 122.580 120.570 -0.114 0.000 2.091 328 I HA -0.196 3.975 4.170 0.002 0.000 0.239 328 I C 2.955 179.041 176.117 -0.051 0.000 1.061 328 I CA 1.659 62.922 61.300 -0.061 0.000 1.317 328 I CB -0.576 37.397 38.000 -0.045 0.000 1.031 328 I HN 0.493 nan 8.210 nan 0.000 0.401 329 A N 0.051 122.836 122.820 -0.058 0.000 2.218 329 A HA 0.063 4.385 4.320 0.002 0.000 0.209 329 A C 1.801 179.358 177.584 -0.044 0.000 1.168 329 A CA 0.360 52.370 52.037 -0.044 0.000 0.804 329 A CB -0.219 18.759 19.000 -0.038 0.000 0.834 329 A HN 0.347 nan 8.150 nan 0.000 0.482 330 R N 0.601 121.064 120.500 -0.062 0.000 2.633 330 R HA 0.178 4.520 4.340 0.002 0.000 0.348 330 R C -0.640 175.637 176.300 -0.038 0.000 1.100 330 R CA 0.365 56.434 56.100 -0.051 0.000 1.068 330 R CB 0.338 30.599 30.300 -0.064 0.000 1.351 330 R HN 0.460 nan 8.270 nan 0.000 0.575 331 S N 0.305 115.986 115.700 -0.030 0.000 2.532 331 S HA 0.548 5.019 4.470 0.002 0.000 0.299 331 S C -2.400 172.195 174.600 -0.008 0.000 1.105 331 S CA -1.666 56.525 58.200 -0.015 0.000 1.018 331 S CB 2.119 65.311 63.200 -0.013 0.000 1.021 331 S HN -0.066 nan 8.310 nan 0.000 0.483 332 P HA 0.310 nan 4.420 nan 0.000 0.270 332 P C 0.047 177.348 177.300 0.002 0.000 1.223 332 P CA -0.488 62.612 63.100 0.000 0.000 0.785 332 P CB 0.609 32.311 31.700 0.004 0.000 0.923 333 R N -0.388 120.113 120.500 0.002 0.000 2.307 333 R HA 0.150 4.492 4.340 0.002 0.000 0.200 333 R C 0.692 176.995 176.300 0.006 0.000 0.893 333 R CA 0.374 56.476 56.100 0.003 0.000 1.042 333 R CB 0.181 30.482 30.300 0.001 0.000 1.059 333 R HN 0.569 nan 8.270 nan 0.000 0.530 334 Q N 0.471 120.275 119.800 0.006 0.000 2.260 334 Q HA 0.449 4.790 4.340 0.002 0.000 0.242 334 Q C -0.286 175.720 176.000 0.010 0.000 0.932 334 Q CA -0.342 55.465 55.803 0.007 0.000 0.891 334 Q CB 1.493 30.235 28.738 0.006 0.000 1.222 334 Q HN 0.052 nan 8.270 nan 0.000 0.453 335 A N 2.151 124.978 122.820 0.012 0.000 2.445 335 A HA 0.289 4.611 4.320 0.002 0.000 0.242 335 A C 0.126 177.718 177.584 0.014 0.000 1.075 335 A CA -0.382 51.664 52.037 0.014 0.000 0.777 335 A CB 0.087 19.097 19.000 0.016 0.000 1.013 335 A HN 0.687 nan 8.150 nan 0.000 0.493 336 L N 1.675 122.907 121.223 0.016 0.000 2.456 336 L HA 0.163 4.504 4.340 0.002 0.000 0.272 336 L C -0.183 176.696 176.870 0.016 0.000 1.189 336 L CA -0.347 54.501 54.840 0.014 0.000 0.846 336 L CB 0.599 42.668 42.059 0.016 0.000 1.111 336 L HN 0.409 nan 8.230 nan 0.000 0.475 337 V N 2.442 122.365 119.914 0.014 0.000 2.383 337 V HA 0.143 4.264 4.120 0.002 0.000 0.275 337 V C 0.358 176.462 176.094 0.017 0.000 1.036 337 V CA -0.343 61.967 62.300 0.015 0.000 0.889 337 V CB 1.359 33.189 31.823 0.013 0.000 0.985 337 V HN 0.793 nan 8.190 nan 0.000 0.459 338 S N 6.521 122.233 115.700 0.020 0.000 2.548 338 S HA 0.660 5.131 4.470 0.002 0.000 0.277 338 S C -0.128 174.485 174.600 0.023 0.000 1.315 338 S CA -0.315 57.899 58.200 0.023 0.000 1.050 338 S CB 0.505 63.721 63.200 0.026 0.000 0.918 338 S HN 0.691 nan 8.310 nan 0.000 0.497 339 I N 0.064 120.649 120.570 0.025 0.000 2.865 339 I HA 0.689 4.860 4.170 0.002 0.000 0.302 339 I C -2.654 173.482 176.117 0.032 0.000 1.140 339 I CA -2.700 58.615 61.300 0.026 0.000 1.021 339 I CB 1.529 39.542 38.000 0.022 0.000 1.233 339 I HN 0.333 nan 8.210 nan 0.000 0.427 340 P HA 0.248 nan 4.420 nan 0.000 0.274 340 P C -1.141 176.184 177.300 0.042 0.000 1.231 340 P CA -0.182 62.940 63.100 0.037 0.000 0.790 340 P CB 0.700 32.420 31.700 0.033 0.000 0.951 341 Q N 0.606 120.437 119.800 0.052 0.000 2.352 341 Q HA 0.389 4.730 4.340 0.002 0.000 0.260 341 Q C 0.364 176.396 176.000 0.053 0.000 0.976 341 Q CA 0.106 55.948 55.803 0.066 0.000 0.881 341 Q CB 0.663 29.460 28.738 0.099 0.000 1.235 341 Q HN 0.661 nan 8.270 nan 0.000 0.419 342 S N 0.920 116.652 115.700 0.053 0.000 2.732 342 S HA 0.362 4.833 4.470 0.002 0.000 0.293 342 S C 0.527 175.156 174.600 0.049 0.000 1.159 342 S CA -0.897 57.328 58.200 0.042 0.000 0.847 342 S CB 0.540 63.758 63.200 0.030 0.000 1.169 342 S HN 0.747 nan 8.310 nan 0.000 0.501 343 I N 1.361 121.954 120.570 0.038 0.000 2.335 343 I HA -0.160 4.011 4.170 0.002 0.000 0.251 343 I C 2.209 178.346 176.117 0.034 0.000 1.129 343 I CA 1.749 63.072 61.300 0.038 0.000 1.402 343 I CB -0.377 37.638 38.000 0.024 0.000 1.069 343 I HN 0.749 nan 8.210 nan 0.000 0.424 344 S N 0.386 116.102 115.700 0.026 0.000 2.370 344 S HA -0.224 4.247 4.470 0.002 0.000 0.226 344 S C 1.716 176.326 174.600 0.017 0.000 1.033 344 S CA 1.973 60.184 58.200 0.018 0.000 1.011 344 S CB -0.208 63.001 63.200 0.015 0.000 0.852 344 S HN 0.548 nan 8.310 nan 0.000 0.457 345 E N -0.044 120.173 120.200 0.029 0.000 2.276 345 E HA 0.030 4.381 4.350 0.002 0.000 0.193 345 E C 2.071 178.688 176.600 0.028 0.000 0.983 345 E CA 1.033 57.446 56.400 0.021 0.000 0.861 345 E CB -0.225 29.494 29.700 0.030 0.000 0.817 345 E HN 0.617 nan 8.360 nan 0.000 0.485 346 T N -1.662 112.950 114.554 0.097 0.000 3.129 346 T HA 0.069 4.421 4.350 0.002 0.000 0.251 346 T C 0.828 175.635 174.700 0.177 0.000 1.117 346 T CA 0.311 62.545 62.100 0.224 0.000 1.034 346 T CB -0.434 68.609 68.868 0.291 0.000 0.968 346 T HN 0.136 nan 8.240 nan 0.000 0.526 347 T N -2.046 112.547 114.554 0.066 0.000 2.940 347 T HA 0.807 5.158 4.350 0.002 0.000 0.288 347 T C -0.013 174.678 174.700 -0.015 0.000 1.045 347 T CA -0.448 61.673 62.100 0.036 0.000 1.018 347 T CB 1.944 70.827 68.868 0.026 0.000 1.151 347 T HN 0.566 nan 8.240 nan 0.000 0.529 348 G N 0.423 109.205 108.800 -0.030 0.000 2.451 348 G HA2 0.608 4.569 3.960 0.002 0.000 0.292 348 G HA3 0.608 4.569 3.960 0.002 0.000 0.292 348 G C -3.146 171.687 174.900 -0.112 0.000 1.427 348 G CA -1.079 43.987 45.100 -0.056 0.000 0.792 348 G HN 0.801 nan 8.290 nan 0.000 0.498 349 P HA 0.210 nan 4.420 nan 0.000 0.271 349 P C -0.965 175.984 177.300 -0.586 0.000 1.216 349 P CA -0.396 62.447 63.100 -0.427 0.000 0.776 349 P CB 1.066 32.409 31.700 -0.594 0.000 0.881 350 N N 2.030 120.403 118.700 -0.545 0.000 2.408 350 N HA 0.156 4.897 4.740 0.002 0.000 0.280 350 N C -0.455 174.732 175.510 -0.539 0.000 1.002 350 N CA -0.425 52.387 53.050 -0.397 0.000 0.907 350 N CB 0.470 38.840 38.487 -0.195 0.000 1.161 350 N HN 0.137 nan 8.380 nan 0.000 0.488 351 F N 1.506 121.463 119.950 0.013 0.000 2.660 351 F HA 0.222 4.750 4.527 0.002 0.000 0.302 351 F C 2.181 178.004 175.800 0.039 0.000 1.103 351 F CA -0.276 57.745 58.000 0.035 0.000 1.340 351 F CB 0.049 39.111 39.000 0.104 0.000 1.048 351 F HN 0.439 nan 8.300 nan 0.000 0.551 352 S N -0.454 115.245 115.700 -0.002 0.000 2.392 352 S HA -0.267 4.204 4.470 0.002 0.000 0.232 352 S C 1.376 175.883 174.600 -0.155 0.000 1.041 352 S CA 1.767 59.888 58.200 -0.132 0.000 1.026 352 S CB -0.525 62.412 63.200 -0.438 0.000 0.845 352 S HN 0.588 nan 8.310 nan 0.000 0.465 353 H N -0.717 118.420 119.070 0.111 0.000 2.526 353 H HA 0.347 4.904 4.556 0.002 0.000 0.274 353 H C 0.021 175.361 175.328 0.020 0.000 0.999 353 H CA -0.627 55.461 56.048 0.066 0.000 1.157 353 H CB 0.116 29.896 29.762 0.029 0.000 1.407 353 H HN 0.164 nan 8.280 nan 0.000 0.568 354 L N 1.479 122.728 121.223 0.043 0.000 2.426 354 L HA 0.232 4.573 4.340 0.002 0.000 0.271 354 L C 0.918 177.590 176.870 -0.330 0.000 1.169 354 L CA -0.031 54.687 54.840 -0.204 0.000 0.836 354 L CB 0.701 42.561 42.059 -0.332 0.000 1.112 354 L HN 0.158 nan 8.230 nan 0.000 0.465 355 G N 5.009 113.669 108.800 -0.234 0.000 2.621 355 G HA2 0.290 4.251 3.960 0.002 0.000 0.306 355 G HA3 0.290 4.251 3.960 0.002 0.000 0.306 355 G C -0.560 174.245 174.900 -0.157 0.000 0.893 355 G CA -0.381 44.649 45.100 -0.116 0.000 1.486 355 G HN 0.432 nan 8.290 nan 0.000 0.477 356 F N 1.458 121.428 119.950 0.033 0.000 2.389 356 F HA 0.487 5.015 4.527 0.002 0.000 0.337 356 F C 1.295 177.101 175.800 0.011 0.000 1.112 356 F CA -0.296 57.718 58.000 0.025 0.000 1.192 356 F CB 1.285 40.297 39.000 0.020 0.000 1.185 356 F HN 0.460 nan 8.300 nan 0.000 0.552 357 G N 0.447 109.372 108.800 0.208 0.000 2.507 357 G HA2 0.416 4.377 3.960 0.002 0.000 0.271 357 G HA3 0.416 4.377 3.960 0.002 0.000 0.271 357 G C 0.701 175.647 174.900 0.076 0.000 1.189 357 G CA -0.236 44.922 45.100 0.097 0.000 0.859 357 G HN 0.907 nan 8.290 nan 0.000 0.542 358 A N 0.177 122.959 122.820 -0.063 0.000 1.978 358 A HA -0.067 4.254 4.320 0.002 0.000 0.220 358 A C 1.461 178.987 177.584 -0.097 0.000 1.170 358 A CA 1.295 53.228 52.037 -0.173 0.000 0.636 358 A CB -0.327 18.434 19.000 -0.399 0.000 0.810 358 A HN 0.631 nan 8.150 nan 0.000 0.448 359 H N -0.922 118.269 119.070 0.202 0.000 2.469 359 H HA 0.179 4.736 4.556 0.002 0.000 0.286 359 H C 0.142 175.611 175.328 0.235 0.000 1.106 359 H CA -0.252 55.916 56.048 0.199 0.000 1.055 359 H CB -0.019 29.801 29.762 0.097 0.000 1.618 359 H HN 0.393 nan 8.280 nan 0.000 0.559 360 D N 0.285 120.920 120.400 0.392 0.000 2.149 360 D HA -0.144 4.497 4.640 0.002 0.000 0.198 360 D C 1.888 178.431 176.300 0.406 0.000 0.990 360 D CA 1.350 55.557 54.000 0.345 0.000 0.839 360 D CB -0.044 40.957 40.800 0.336 0.000 0.948 360 D HN 0.771 nan 8.370 nan 0.000 0.460 361 H N -2.493 116.716 119.070 0.233 0.000 2.551 361 H HA 0.218 4.775 4.556 0.002 0.000 0.271 361 H C -0.197 175.335 175.328 0.341 0.000 0.984 361 H CA -0.258 55.983 56.048 0.321 0.000 1.164 361 H CB 0.342 30.120 29.762 0.026 0.000 1.437 361 H HN -0.194 nan 8.280 nan 0.000 0.550 362 D N 1.048 121.340 120.400 -0.181 0.000 2.477 362 D HA 0.085 4.726 4.640 0.002 0.000 0.239 362 D C 0.485 176.800 176.300 0.026 0.000 1.102 362 D CA -0.589 53.315 54.000 -0.160 0.000 0.901 362 D CB 0.958 41.584 40.800 -0.289 0.000 1.026 362 D HN 0.203 nan 8.370 nan 0.000 0.515 363 L N 3.064 124.336 121.223 0.083 0.000 2.456 363 L HA -0.065 4.276 4.340 0.002 0.000 0.224 363 L C 1.971 178.926 176.870 0.142 0.000 1.148 363 L CA 0.605 55.496 54.840 0.085 0.000 0.825 363 L CB -0.266 41.858 42.059 0.109 0.000 0.937 363 L HN 0.441 nan 8.230 nan 0.000 0.450 364 L N -1.505 119.788 121.223 0.116 0.000 2.240 364 L HA -0.064 4.277 4.340 0.002 0.000 0.211 364 L C 1.909 178.814 176.870 0.058 0.000 1.106 364 L CA 1.636 56.540 54.840 0.107 0.000 0.793 364 L CB -0.254 41.841 42.059 0.059 0.000 0.927 364 L HN 0.215 nan 8.230 nan 0.000 0.446 365 L N -1.240 119.981 121.223 -0.003 0.000 2.717 365 L HA 0.116 4.457 4.340 0.002 0.000 0.239 365 L C 1.577 178.465 176.870 0.030 0.000 1.086 365 L CA 0.177 54.980 54.840 -0.060 0.000 0.897 365 L CB -0.245 41.604 42.059 -0.350 0.000 1.214 365 L HN 0.284 nan 8.230 nan 0.000 0.508 366 N N 0.614 119.370 118.700 0.093 0.000 2.550 366 N HA -0.142 4.600 4.740 0.002 0.000 0.186 366 N C 0.374 175.966 175.510 0.137 0.000 1.110 366 N CA 0.413 53.547 53.050 0.141 0.000 0.912 366 N CB -0.180 38.403 38.487 0.159 0.000 0.968 366 N HN 0.210 nan 8.380 nan 0.000 0.448 372 L N 1.499 122.754 121.223 0.053 0.000 2.357 372 L HA 0.606 4.947 4.340 0.002 0.000 0.273 372 L C -1.825 175.085 176.870 0.066 0.000 1.080 372 L CA -2.148 52.727 54.840 0.057 0.000 0.803 372 L CB 0.958 43.035 42.059 0.031 0.000 1.174 372 L HN 0.286 nan 8.230 nan 0.000 0.443 373 P HA 0.251 nan 4.420 nan 0.000 0.274 373 P C -0.453 176.834 177.300 -0.021 0.000 1.231 373 P CA -0.197 62.937 63.100 0.057 0.000 0.790 373 P CB 0.556 32.314 31.700 0.096 0.000 0.951 374 I N 1.380 121.915 120.570 -0.058 0.000 2.395 374 I HA 0.569 4.740 4.170 0.002 0.000 0.289 374 I C 1.041 177.081 176.117 -0.128 0.000 1.023 374 I CA 0.681 61.938 61.300 -0.072 0.000 1.350 374 I CB 0.392 38.359 38.000 -0.056 0.000 1.409 374 I HN 0.599 nan 8.210 nan 0.000 0.507 375 G N 4.720 113.454 108.800 -0.111 0.000 2.359 375 G HA2 -0.027 3.934 3.960 0.002 0.000 0.314 375 G HA3 -0.027 3.934 3.960 0.002 0.000 0.314 375 G C -1.254 173.582 174.900 -0.107 0.000 1.364 375 G CA -1.001 44.015 45.100 -0.140 0.000 0.978 375 G HN 0.562 nan 8.290 nan 0.000 0.615 376 E N 0.915 121.046 120.200 -0.116 0.000 2.238 376 E HA 0.225 4.576 4.350 0.002 0.000 0.264 376 E C 0.495 177.065 176.600 -0.050 0.000 1.136 376 E CA 0.058 56.411 56.400 -0.077 0.000 0.929 376 E CB 0.413 30.060 29.700 -0.088 0.000 1.010 376 E HN 0.358 nan 8.360 nan 0.000 0.440 377 R N 3.540 124.029 120.500 -0.017 0.000 2.421 377 R HA 0.259 4.600 4.340 0.002 0.000 0.305 377 R C 0.292 176.624 176.300 0.053 0.000 1.039 377 R CA 0.205 56.314 56.100 0.015 0.000 1.003 377 R CB -0.104 30.206 30.300 0.017 0.000 0.959 377 R HN 0.528 nan 8.270 nan 0.000 0.427 378 I N -0.992 119.632 120.570 0.090 0.000 2.994 378 I HA 0.536 4.707 4.170 0.002 0.000 0.306 378 I C -0.836 175.391 176.117 0.183 0.000 1.195 378 I CA -1.276 60.121 61.300 0.162 0.000 1.001 378 I CB 2.084 40.238 38.000 0.256 0.000 1.244 378 I HN 0.385 nan 8.210 nan 0.000 0.437 379 I N 4.005 124.698 120.570 0.206 0.000 2.377 379 I HA 0.465 4.636 4.170 0.002 0.000 0.293 379 I C -0.776 175.517 176.117 0.295 0.000 0.987 379 I CA -1.043 60.384 61.300 0.212 0.000 1.185 379 I CB 2.025 40.108 38.000 0.138 0.000 1.341 379 I HN 0.312 nan 8.210 nan 0.000 0.455 380 V N 6.104 126.232 119.914 0.356 0.000 2.357 380 V HA 0.799 4.920 4.120 0.002 0.000 0.284 380 V C 0.058 176.380 176.094 0.382 0.000 1.018 380 V CA -0.290 62.276 62.300 0.444 0.000 0.841 380 V CB 1.137 33.285 31.823 0.541 0.000 0.991 380 V HN 0.856 nan 8.190 nan 0.000 0.437 381 A N 3.584 126.508 122.820 0.173 0.000 2.566 381 A HA 1.080 5.401 4.320 0.002 0.000 0.292 381 A C -0.084 177.319 177.584 -0.301 0.000 1.112 381 A CA -0.074 51.828 52.037 -0.226 0.000 0.707 381 A CB 2.221 21.154 19.000 -0.112 0.000 1.302 381 A HN 1.525 nan 8.150 nan 0.000 0.409 382 G N -0.380 108.029 108.800 -0.652 0.000 2.325 382 G HA2 0.525 4.486 3.960 0.002 0.000 0.295 382 G HA3 0.525 4.486 3.960 0.002 0.000 0.295 382 G C -1.636 173.201 174.900 -0.104 0.000 1.274 382 G CA -0.706 44.275 45.100 -0.200 0.000 0.857 382 G HN 0.748 nan 8.290 nan 0.000 0.499 383 R N -0.889 119.613 120.500 0.004 0.000 2.750 383 R HA 0.672 5.013 4.340 0.002 0.000 0.281 383 R C -1.186 175.094 176.300 -0.032 0.000 0.972 383 R CA -0.636 55.366 56.100 -0.163 0.000 0.912 383 R CB 2.350 32.403 30.300 -0.412 0.000 1.187 383 R HN 0.392 nan 8.270 nan 0.000 0.464 384 V N 4.812 124.706 119.914 -0.033 0.000 2.370 384 V HA 0.388 4.510 4.120 0.002 0.000 0.283 384 V C 0.104 176.164 176.094 -0.055 0.000 1.023 384 V CA -0.555 61.735 62.300 -0.016 0.000 0.857 384 V CB 1.155 33.001 31.823 0.037 0.000 0.985 384 V HN 0.581 nan 8.190 nan 0.000 0.443 385 V N 1.748 121.633 119.914 -0.048 0.000 3.126 385 V HA 0.880 5.002 4.120 0.002 0.000 0.314 385 V C -0.773 175.322 176.094 0.002 0.000 1.138 385 V CA -0.781 61.502 62.300 -0.029 0.000 1.034 385 V CB 2.348 34.144 31.823 -0.045 0.000 1.075 385 V HN 0.799 nan 8.190 nan 0.000 0.442 386 D N 0.457 120.876 120.400 0.032 0.000 2.440 386 D HA 0.310 4.951 4.640 0.002 0.000 0.258 386 D C 0.741 177.036 176.300 -0.009 0.000 1.092 386 D CA -0.444 53.587 54.000 0.053 0.000 1.016 386 D CB 1.341 42.224 40.800 0.137 0.000 1.141 386 D HN 0.619 nan 8.370 nan 0.000 0.552 387 Q N -1.080 118.667 119.800 -0.087 0.000 2.234 387 Q HA -0.175 4.166 4.340 0.002 0.000 0.206 387 Q C 1.035 176.858 176.000 -0.295 0.000 0.980 387 Q CA 1.380 57.042 55.803 -0.235 0.000 0.869 387 Q CB -0.312 28.227 28.738 -0.332 0.000 0.912 387 Q HN 0.539 nan 8.270 nan 0.000 0.436 388 Y N -1.008 119.283 120.300 -0.016 0.000 2.546 388 Y HA 0.117 4.669 4.550 0.002 0.000 0.287 388 Y C 1.640 177.528 175.900 -0.020 0.000 1.158 388 Y CA 0.717 58.805 58.100 -0.019 0.000 1.307 388 Y CB 0.408 38.857 38.460 -0.018 0.000 1.036 388 Y HN 0.205 nan 8.280 nan 0.000 0.532 389 G N 0.456 109.306 108.800 0.083 0.000 2.141 389 G HA2 -0.297 3.664 3.960 0.002 0.000 0.231 389 G HA3 -0.297 3.664 3.960 0.002 0.000 0.231 389 G C 0.248 175.175 174.900 0.045 0.000 0.984 389 G CA 0.056 45.181 45.100 0.042 0.000 0.660 389 G HN 0.364 nan 8.290 nan 0.000 0.525 390 K N 1.310 121.755 120.400 0.075 0.000 2.249 390 K HA 0.542 4.864 4.320 0.002 0.000 0.280 390 K C -2.173 174.441 176.600 0.023 0.000 1.033 390 K CA -1.773 54.543 56.287 0.049 0.000 0.946 390 K CB 1.390 33.930 32.500 0.066 0.000 1.005 390 K HN 0.054 nan 8.250 nan 0.000 0.469 391 P HA -0.004 nan 4.420 nan 0.000 0.272 391 P C -0.927 176.372 177.300 -0.000 0.000 1.223 391 P CA -0.405 62.673 63.100 -0.036 0.000 0.784 391 P CB 0.733 32.398 31.700 -0.058 0.000 0.923 392 V N 3.841 123.753 119.914 -0.004 0.000 2.266 392 V HA 0.261 4.382 4.120 0.002 0.000 0.271 392 V C -1.976 174.135 176.094 0.027 0.000 1.032 392 V CA -1.753 60.566 62.300 0.030 0.000 0.806 392 V CB 0.926 32.778 31.823 0.048 0.000 1.052 392 V HN 0.566 nan 8.190 nan 0.000 0.449 393 P HA 0.260 nan 4.420 nan 0.000 0.276 393 P C -0.086 177.240 177.300 0.044 0.000 1.244 393 P CA -0.316 62.803 63.100 0.031 0.000 0.801 393 P CB 0.382 32.098 31.700 0.027 0.000 1.006 394 N N -2.435 116.292 118.700 0.044 0.000 2.699 394 N HA -0.163 4.578 4.740 0.002 0.000 0.256 394 N C -0.310 175.258 175.510 0.096 0.000 0.993 394 N CA 0.921 54.005 53.050 0.055 0.000 0.759 394 N CB -1.654 36.855 38.487 0.036 0.000 0.906 394 N HN 0.437 nan 8.380 nan 0.000 0.541 395 T N 0.113 114.729 114.554 0.104 0.000 2.918 395 T HA 0.552 4.903 4.350 0.002 0.000 0.286 395 T C -0.471 174.335 174.700 0.176 0.000 1.026 395 T CA -0.770 61.422 62.100 0.152 0.000 1.031 395 T CB 1.063 70.001 68.868 0.117 0.000 1.046 395 T HN 0.217 nan 8.240 nan 0.000 0.479 396 L N 5.292 126.663 121.223 0.247 0.000 2.313 396 L HA 0.537 4.878 4.340 0.002 0.000 0.282 396 L C -0.970 175.979 176.870 0.131 0.000 1.092 396 L CA 0.081 55.034 54.840 0.190 0.000 0.831 396 L CB 0.448 42.571 42.059 0.107 0.000 1.159 396 L HN 0.359 nan 8.230 nan 0.000 0.442 397 V N 5.260 125.252 119.914 0.130 0.000 2.378 397 V HA 0.502 4.623 4.120 0.002 0.000 0.288 397 V C -0.252 175.975 176.094 0.222 0.000 1.016 397 V CA -0.680 61.712 62.300 0.153 0.000 0.840 397 V CB 1.276 33.151 31.823 0.087 0.000 0.994 397 V HN 0.761 nan 8.190 nan 0.000 0.431 398 E N 5.026 125.302 120.200 0.125 0.000 2.238 398 E HA 0.827 5.178 4.350 0.002 0.000 0.267 398 E C -0.794 175.747 176.600 -0.099 0.000 0.887 398 E CA -0.832 55.616 56.400 0.080 0.000 0.769 398 E CB 2.480 32.244 29.700 0.106 0.000 1.187 398 E HN 0.756 nan 8.360 nan 0.000 0.416 399 M N 0.429 119.895 119.600 -0.223 0.000 2.531 399 M HA 0.756 5.237 4.480 0.002 0.000 0.286 399 M C -1.891 174.412 176.300 0.006 0.000 1.232 399 M CA -0.737 54.297 55.300 -0.443 0.000 0.877 399 M CB 1.314 33.140 32.600 -1.291 0.000 1.726 399 M HN 0.572 nan 8.290 nan 0.000 0.463 400 W N 0.834 122.026 121.300 -0.180 0.000 3.217 400 W HA 0.839 5.501 4.660 0.003 0.000 0.323 400 W C -1.844 174.769 176.519 0.157 0.000 1.216 400 W CA -0.416 56.918 57.345 -0.018 0.000 1.194 400 W CB 0.909 30.373 29.460 0.006 0.000 1.397 400 W HN 1.180 nan 8.180 nan 0.000 0.537 401 Q N 1.920 121.884 119.800 0.273 0.000 2.738 401 Q HA 0.791 5.132 4.340 0.002 0.000 0.301 401 Q C -1.247 174.749 176.000 -0.007 0.000 0.901 401 Q CA -1.200 54.695 55.803 0.153 0.000 0.756 401 Q CB 1.455 30.186 28.738 -0.013 0.000 1.463 401 Q HN 0.905 nan 8.270 nan 0.000 0.432 402 A N 0.973 123.462 122.820 -0.552 0.000 2.240 402 A HA 0.562 4.883 4.320 0.002 0.000 0.292 402 A C -0.128 177.325 177.584 -0.219 0.000 1.121 402 A CA 0.023 51.626 52.037 -0.723 0.000 0.851 402 A CB -0.028 18.310 19.000 -1.103 0.000 1.167 402 A HN 0.841 nan 8.150 nan 0.000 0.503 403 N N -1.112 117.458 118.700 -0.217 0.000 2.431 403 N HA 0.395 5.137 4.740 0.002 0.000 0.289 403 N C 0.835 176.142 175.510 -0.340 0.000 1.277 403 N CA 0.260 53.084 53.050 -0.376 0.000 0.972 403 N CB 0.045 38.394 38.487 -0.230 0.000 1.143 403 N HN 0.594 nan 8.380 nan 0.000 0.578 404 A N -1.498 121.108 122.820 -0.356 0.000 2.067 404 A HA 0.098 4.419 4.320 0.002 0.000 0.219 404 A C 1.777 179.286 177.584 -0.124 0.000 1.158 404 A CA 1.515 53.407 52.037 -0.242 0.000 0.661 404 A CB -1.364 17.495 19.000 -0.234 0.000 0.801 404 A HN 0.809 nan 8.150 nan 0.000 0.452 405 G N -2.254 106.502 108.800 -0.073 0.000 3.088 405 G HA2 0.383 4.344 3.960 0.002 0.000 0.217 405 G HA3 0.383 4.344 3.960 0.002 0.000 0.217 405 G C 1.049 176.052 174.900 0.171 0.000 1.159 405 G CA 0.452 45.573 45.100 0.036 0.000 0.760 405 G HN 1.577 nan 8.290 nan 0.000 0.550 406 G N -0.379 108.470 108.800 0.080 0.000 2.132 406 G HA2 -0.241 3.720 3.960 0.002 0.000 0.234 406 G HA3 -0.241 3.720 3.960 0.002 0.000 0.234 406 G C 0.292 175.214 174.900 0.038 0.000 0.989 406 G CA 0.194 45.369 45.100 0.125 0.000 0.676 406 G HN 0.683 nan 8.290 nan 0.000 0.522 407 R N 0.021 120.525 120.500 0.007 0.000 2.265 407 R HA 0.664 5.005 4.340 0.002 0.000 0.319 407 R C -0.399 175.849 176.300 -0.088 0.000 1.006 407 R CA -0.948 55.168 56.100 0.026 0.000 0.880 407 R CB 0.117 30.450 30.300 0.055 0.000 1.077 407 R HN 0.158 nan 8.270 nan 0.000 0.454 408 Y N 2.368 122.651 120.300 -0.028 0.000 2.320 408 Y HA 0.336 4.887 4.550 0.002 0.000 0.324 408 Y C 0.896 176.821 175.900 0.041 0.000 1.190 408 Y CA -0.285 57.819 58.100 0.006 0.000 1.215 408 Y CB 1.190 39.630 38.460 -0.033 0.000 1.221 408 Y HN 0.403 nan 8.280 nan 0.000 0.486 409 R N 3.607 124.235 120.500 0.213 0.000 3.657 409 R HA 0.123 4.464 4.340 0.002 0.000 0.220 409 R C -1.340 175.046 176.300 0.144 0.000 1.548 409 R CA 0.051 56.212 56.100 0.101 0.000 1.465 409 R CB -0.562 29.709 30.300 -0.048 0.000 1.330 409 R HN 0.641 nan 8.270 nan 0.000 0.707 410 H N 1.641 120.743 119.070 0.053 0.000 2.947 410 H HA 0.140 4.697 4.556 0.002 0.000 0.354 410 H C 0.009 175.345 175.328 0.012 0.000 1.085 410 H CA -0.635 55.420 56.048 0.012 0.000 1.253 410 H CB 1.388 31.135 29.762 -0.025 0.000 1.757 410 H HN 0.276 nan 8.280 nan 0.000 0.523 411 K N 2.484 122.959 120.400 0.125 0.000 2.071 411 K HA -0.251 4.070 4.320 0.002 0.000 0.217 411 K C 1.172 177.902 176.600 0.218 0.000 1.054 411 K CA 2.300 58.669 56.287 0.136 0.000 0.937 411 K CB -0.068 32.460 32.500 0.047 0.000 0.719 411 K HN 0.576 nan 8.250 nan 0.000 0.454 412 N N 0.780 119.715 118.700 0.392 0.000 2.573 412 N HA -0.102 4.639 4.740 0.002 0.000 0.187 412 N C -0.049 175.489 175.510 0.046 0.000 1.107 412 N CA -0.008 53.120 53.050 0.131 0.000 0.918 412 N CB 0.016 38.514 38.487 0.017 0.000 0.966 412 N HN 0.162 nan 8.380 nan 0.000 0.448 413 D N 0.554 121.004 120.400 0.084 0.000 2.339 413 D HA 0.122 4.763 4.640 0.002 0.000 0.241 413 D C 0.248 176.610 176.300 0.104 0.000 1.183 413 D CA -0.289 53.758 54.000 0.078 0.000 0.859 413 D CB 0.574 41.442 40.800 0.112 0.000 1.067 413 D HN -0.110 nan 8.370 nan 0.000 0.484 414 R N 3.081 123.645 120.500 0.107 0.000 2.509 414 R HA 0.070 4.412 4.340 0.002 0.000 0.300 414 R C -0.211 176.176 176.300 0.145 0.000 0.985 414 R CA -0.643 55.519 56.100 0.103 0.000 1.092 414 R CB -1.155 29.193 30.300 0.080 0.000 1.237 414 R HN 0.454 nan 8.270 nan 0.000 0.546 415 Y N 2.703 123.026 120.300 0.038 0.000 2.597 415 Y HA -0.072 4.480 4.550 0.002 0.000 0.336 415 Y C 1.742 177.667 175.900 0.042 0.000 1.216 415 Y CA -0.472 57.654 58.100 0.044 0.000 1.463 415 Y CB 0.827 39.320 38.460 0.055 0.000 1.303 415 Y HN 0.074 nan 8.280 nan 0.000 0.576 416 L N 3.438 124.409 121.223 -0.420 0.000 2.362 416 L HA 0.194 4.535 4.340 0.002 0.000 0.219 416 L C 0.776 177.367 176.870 -0.466 0.000 1.134 416 L CA 0.927 55.542 54.840 -0.375 0.000 0.807 416 L CB -1.108 40.824 42.059 -0.212 0.000 0.927 416 L HN 0.667 nan 8.230 nan 0.000 0.447 417 A N 2.421 124.745 122.820 -0.826 0.000 2.477 417 A HA 0.457 4.778 4.320 0.002 0.000 0.246 417 A C -2.103 175.372 177.584 -0.182 0.000 1.078 417 A CA -1.044 50.756 52.037 -0.395 0.000 0.770 417 A CB -0.566 18.271 19.000 -0.271 0.000 1.011 417 A HN 0.283 nan 8.150 nan 0.000 0.494 418 P HA 0.273 nan 4.420 nan 0.000 0.274 418 P C -0.392 176.890 177.300 -0.029 0.000 1.246 418 P CA -0.283 62.784 63.100 -0.054 0.000 0.795 418 P CB 0.589 32.264 31.700 -0.041 0.000 1.006 419 L N 1.083 122.301 121.223 -0.009 0.000 2.436 419 L HA 0.211 4.552 4.340 0.002 0.000 0.265 419 L C 0.980 177.852 176.870 0.004 0.000 1.168 419 L CA -0.065 54.777 54.840 0.002 0.000 0.815 419 L CB 0.184 42.252 42.059 0.014 0.000 1.109 419 L HN 0.367 nan 8.230 nan 0.000 0.462 420 D N 3.593 123.997 120.400 0.008 0.000 2.329 420 D HA 0.176 4.817 4.640 0.002 0.000 0.232 420 D C -1.602 174.734 176.300 0.060 0.000 1.088 420 D CA -2.049 51.967 54.000 0.027 0.000 0.835 420 D CB 1.714 42.523 40.800 0.015 0.000 1.078 420 D HN 0.200 nan 8.370 nan 0.000 0.495 421 P HA -0.123 nan 4.420 nan 0.000 0.220 421 P C -0.074 177.403 177.300 0.295 0.000 1.144 421 P CA 0.956 64.162 63.100 0.177 0.000 0.800 421 P CB 0.288 32.063 31.700 0.125 0.000 0.772 422 N N -1.803 117.044 118.700 0.245 0.000 2.273 422 N HA 0.206 4.947 4.740 0.002 0.000 0.231 422 N C -0.778 174.946 175.510 0.357 0.000 1.134 422 N CA -0.307 52.942 53.050 0.332 0.000 0.856 422 N CB 0.016 38.623 38.487 0.200 0.000 1.068 422 N HN 0.060 nan 8.380 nan 0.000 0.510 423 F N -0.551 119.344 119.950 -0.093 0.000 2.557 423 F HA 0.561 5.089 4.527 0.002 0.000 0.316 423 F C 0.871 176.164 175.800 -0.845 0.000 1.141 423 F CA -0.892 56.935 58.000 -0.288 0.000 0.922 423 F CB 1.390 40.290 39.000 -0.168 0.000 1.194 423 F HN -0.062 nan 8.300 nan 0.000 0.443 424 G N 1.880 109.898 108.800 -1.304 0.000 2.599 424 G HA2 0.374 4.335 3.960 0.002 0.000 0.210 424 G HA3 0.374 4.335 3.960 0.002 0.000 0.210 424 G C 0.970 175.384 174.900 -0.810 0.000 1.177 424 G CA 0.292 44.776 45.100 -1.027 0.000 0.835 424 G HN 1.739 nan 8.290 nan 0.000 0.575 425 G N -1.410 106.748 108.800 -1.070 0.000 2.135 425 G HA2 -0.022 3.939 3.960 0.002 0.000 0.183 425 G HA3 -0.022 3.939 3.960 0.002 0.000 0.183 425 G C -0.200 174.619 174.900 -0.135 0.000 1.004 425 G CA -0.000 44.769 45.100 -0.551 0.000 0.677 425 G HN 1.099 nan 8.290 nan 0.000 0.512 426 V N -0.472 119.359 119.914 -0.139 0.000 2.656 426 V HA 0.975 5.097 4.120 0.002 0.000 0.307 426 V C 0.562 176.651 176.094 -0.008 0.000 1.051 426 V CA -0.123 62.167 62.300 -0.016 0.000 0.893 426 V CB 1.792 33.619 31.823 0.005 0.000 0.999 426 V HN 1.204 nan 8.190 nan 0.000 0.426 427 G N 3.330 112.124 108.800 -0.010 0.000 2.690 427 G HA2 0.862 4.823 3.960 0.002 0.000 0.293 427 G HA3 0.862 4.823 3.960 0.002 0.000 0.293 427 G C -1.370 173.649 174.900 0.200 0.000 1.399 427 G CA -1.014 44.148 45.100 0.105 0.000 0.890 427 G HN 0.944 nan 8.290 nan 0.000 0.485 428 R N -1.569 119.234 120.500 0.504 0.000 2.643 428 R HA 0.760 5.102 4.340 0.002 0.000 0.269 428 R C -1.558 174.967 176.300 0.376 0.000 1.037 428 R CA -0.863 55.519 56.100 0.470 0.000 0.894 428 R CB 1.391 31.889 30.300 0.329 0.000 1.238 428 R HN 0.926 nan 8.270 nan 0.000 0.459 429 C N 2.823 122.219 119.300 0.161 0.000 2.891 429 C HA 0.601 5.062 4.460 0.002 0.000 0.342 429 C C -1.360 173.507 174.990 -0.205 0.000 1.126 429 C CA -0.749 58.136 59.018 -0.222 0.000 1.322 429 C CB 1.520 28.967 27.740 -0.489 0.000 1.763 429 C HN 0.926 nan 8.230 nan 0.000 0.491 430 L N 5.466 126.433 121.223 -0.427 0.000 2.292 430 L HA 0.603 4.944 4.340 0.002 0.000 0.284 430 L C 1.060 177.869 176.870 -0.101 0.000 1.065 430 L CA 0.652 55.369 54.840 -0.206 0.000 0.806 430 L CB 1.759 43.632 42.059 -0.310 0.000 1.175 430 L HN 0.940 nan 8.230 nan 0.000 0.431 431 T N 0.380 114.940 114.554 0.010 0.000 2.903 431 T HA 0.258 4.609 4.350 0.002 0.000 0.314 431 T C 0.053 174.771 174.700 0.029 0.000 1.078 431 T CA -0.606 61.525 62.100 0.052 0.000 1.114 431 T CB 0.471 69.391 68.868 0.088 0.000 0.987 431 T HN 0.683 nan 8.240 nan 0.000 0.548 432 D N 1.201 121.634 120.400 0.055 0.000 2.440 432 D HA 0.213 4.854 4.640 0.002 0.000 0.269 432 D C 1.338 177.673 176.300 0.058 0.000 1.249 432 D CA -0.769 53.262 54.000 0.052 0.000 1.055 432 D CB -0.180 40.663 40.800 0.072 0.000 1.104 432 D HN 0.389 nan 8.370 nan 0.000 0.561 433 S N -1.126 114.609 115.700 0.059 0.000 2.419 433 S HA -0.135 4.336 4.470 0.002 0.000 0.235 433 S C 0.933 175.569 174.600 0.060 0.000 1.019 433 S CA 1.115 59.346 58.200 0.052 0.000 0.982 433 S CB -0.288 62.940 63.200 0.047 0.000 0.789 433 S HN 0.495 nan 8.310 nan 0.000 0.490 434 D N -0.013 120.453 120.400 0.109 0.000 2.340 434 D HA 0.227 4.868 4.640 0.002 0.000 0.217 434 D C 1.241 177.453 176.300 -0.146 0.000 1.081 434 D CA 0.500 54.554 54.000 0.091 0.000 0.842 434 D CB 0.450 41.459 40.800 0.348 0.000 0.934 434 D HN 0.484 nan 8.370 nan 0.000 0.511 435 G N 1.106 109.854 108.800 -0.087 0.000 2.136 435 G HA2 -0.288 3.673 3.960 0.002 0.000 0.242 435 G HA3 -0.288 3.673 3.960 0.002 0.000 0.242 435 G C -0.124 174.646 174.900 -0.218 0.000 0.989 435 G CA -0.158 44.851 45.100 -0.152 0.000 0.682 435 G HN 0.281 nan 8.290 nan 0.000 0.522 436 Y N -0.063 120.270 120.300 0.055 0.000 2.310 436 Y HA 0.615 5.166 4.550 0.002 0.000 0.326 436 Y C 0.652 176.592 175.900 0.066 0.000 1.151 436 Y CA -0.397 57.718 58.100 0.025 0.000 1.195 436 Y CB 0.815 39.250 38.460 -0.042 0.000 1.210 436 Y HN 0.440 nan 8.280 nan 0.000 0.483 437 Y N -0.919 119.470 120.300 0.150 0.000 2.609 437 Y HA 0.853 5.404 4.550 0.002 0.000 0.342 437 Y C -0.890 175.010 175.900 0.001 0.000 1.058 437 Y CA -1.459 56.637 58.100 -0.007 0.000 1.055 437 Y CB 1.808 40.262 38.460 -0.010 0.000 1.292 437 Y HN 0.505 nan 8.280 nan 0.000 0.476 438 S N 1.038 116.671 115.700 -0.112 0.000 2.543 438 S HA 0.801 5.272 4.470 0.002 0.000 0.274 438 S C -2.013 172.484 174.600 -0.172 0.000 1.149 438 S CA -0.723 57.427 58.200 -0.083 0.000 0.866 438 S CB 1.151 64.340 63.200 -0.018 0.000 1.111 438 S HN 0.658 nan 8.310 nan 0.000 0.457 439 F N 0.740 120.870 119.950 0.301 0.000 2.599 439 F HA 0.712 5.240 4.527 0.002 0.000 0.311 439 F C 0.243 176.132 175.800 0.149 0.000 1.076 439 F CA -0.739 57.402 58.000 0.235 0.000 0.937 439 F CB 2.180 41.322 39.000 0.237 0.000 1.282 439 F HN 0.716 nan 8.300 nan 0.000 0.460 440 R N 1.265 121.935 120.500 0.283 0.000 2.480 440 R HA 0.743 5.084 4.340 0.002 0.000 0.306 440 R C -1.116 175.292 176.300 0.178 0.000 0.958 440 R CA -0.011 56.191 56.100 0.170 0.000 0.861 440 R CB 2.072 32.414 30.300 0.070 0.000 1.171 440 R HN 0.910 nan 8.270 nan 0.000 0.445 441 T N 2.871 117.531 114.554 0.176 0.000 2.649 441 T HA 0.463 4.814 4.350 0.002 0.000 0.305 441 T C -1.458 173.305 174.700 0.104 0.000 1.409 441 T CA -0.580 61.634 62.100 0.191 0.000 1.021 441 T CB 0.716 69.707 68.868 0.206 0.000 1.726 441 T HN 0.546 nan 8.240 nan 0.000 0.475 442 I N -0.014 120.567 120.570 0.020 0.000 2.603 442 I HA 0.694 4.865 4.170 0.002 0.000 0.300 442 I C -0.250 175.768 176.117 -0.165 0.000 1.017 442 I CA -1.074 60.150 61.300 -0.127 0.000 1.098 442 I CB 1.537 39.361 38.000 -0.293 0.000 1.279 442 I HN 0.511 nan 8.210 nan 0.000 0.437 443 K N 5.534 125.808 120.400 -0.210 0.000 2.416 443 K HA 0.331 4.652 4.320 0.002 0.000 0.283 443 K C -2.260 174.130 176.600 -0.350 0.000 1.037 443 K CA -1.417 54.652 56.287 -0.364 0.000 0.995 443 K CB 0.502 32.702 32.500 -0.500 0.000 0.938 443 K HN 0.470 nan 8.250 nan 0.000 0.475 444 P HA 0.079 nan 4.420 nan 0.000 0.272 444 P C -0.313 176.858 177.300 -0.216 0.000 1.230 444 P CA -0.366 62.583 63.100 -0.252 0.000 0.788 444 P CB 0.908 32.484 31.700 -0.207 0.000 0.949 445 G N 1.442 110.163 108.800 -0.132 0.000 2.437 445 G HA2 0.540 4.501 3.960 0.002 0.000 0.319 445 G HA3 0.540 4.501 3.960 0.002 0.000 0.319 445 G C -2.565 172.384 174.900 0.080 0.000 1.158 445 G CA -1.535 43.544 45.100 -0.035 0.000 0.899 445 G HN 0.337 nan 8.290 nan 0.000 0.502 446 P HA 0.264 nan 4.420 nan 0.000 0.274 446 P C -1.316 176.170 177.300 0.310 0.000 1.260 446 P CA 0.013 63.202 63.100 0.148 0.000 0.793 446 P CB 0.399 32.183 31.700 0.140 0.000 1.048 447 Y N -3.964 116.480 120.300 0.240 0.000 2.521 447 Y HA 0.581 5.132 4.550 0.003 0.000 0.332 447 Y C -3.190 172.598 175.900 -0.186 0.000 1.121 447 Y CA -3.078 55.005 58.100 -0.028 0.000 1.037 447 Y CB 0.593 38.960 38.460 -0.156 0.000 1.330 447 Y HN 0.179 nan 8.280 nan 0.000 0.452 448 P HA 0.201 nan 4.420 nan 0.000 0.277 448 P C -1.092 176.114 177.300 -0.157 0.000 1.240 448 P CA 0.265 62.767 63.100 -0.997 0.000 0.798 448 P CB 1.197 31.938 31.700 -1.597 0.000 0.979 449 W N 1.621 122.682 121.300 -0.398 0.000 3.167 449 W HA 0.410 5.071 4.660 0.001 0.000 0.324 449 W C -1.060 175.376 176.519 -0.139 0.000 1.230 449 W CA -1.259 55.995 57.345 -0.152 0.000 1.184 449 W CB 0.479 29.927 29.460 -0.019 0.000 1.414 449 W HN 0.237 nan 8.180 nan 0.000 0.551 450 R N 3.108 123.540 120.500 -0.112 0.000 2.441 450 R HA 0.089 4.430 4.340 0.002 0.000 0.300 450 R C -0.179 175.868 176.300 -0.422 0.000 1.284 450 R CA 0.264 56.218 56.100 -0.242 0.000 1.069 450 R CB 0.064 30.312 30.300 -0.088 0.000 1.087 450 R HN 0.520 nan 8.270 nan 0.000 0.519 451 N N 1.109 119.376 118.700 -0.721 0.000 2.927 451 N HA 0.156 4.897 4.740 0.002 0.000 0.156 451 N C 0.402 175.662 175.510 -0.418 0.000 1.474 451 N CA 0.299 52.899 53.050 -0.750 0.000 1.124 451 N CB 0.195 37.751 38.487 -1.552 0.000 1.132 451 N HN 0.377 nan 8.380 nan 0.000 0.444 452 G N -0.243 108.316 108.800 -0.401 0.000 2.580 452 G HA2 0.332 4.293 3.960 0.002 0.000 0.278 452 G HA3 0.332 4.293 3.960 0.002 0.000 0.278 452 G C -1.816 172.949 174.900 -0.226 0.000 1.212 452 G CA -0.757 44.209 45.100 -0.223 0.000 0.939 452 G HN 0.324 nan 8.290 nan 0.000 0.513 453 P HA -0.034 nan 4.420 nan 0.000 0.222 453 P C 0.518 177.764 177.300 -0.090 0.000 1.147 453 P CA 1.076 64.114 63.100 -0.103 0.000 0.790 453 P CB 0.347 32.016 31.700 -0.053 0.000 0.780 454 N N -0.351 118.307 118.700 -0.071 0.000 2.664 454 N HA 0.084 4.825 4.740 0.002 0.000 0.287 454 N C -1.464 174.077 175.510 0.053 0.000 1.869 454 N CA -0.197 52.872 53.050 0.032 0.000 0.832 454 N CB -0.219 38.350 38.487 0.136 0.000 1.293 454 N HN -0.261 nan 8.380 nan 0.000 0.498 455 D N 0.248 120.530 120.400 -0.198 0.000 2.177 455 D HA 0.383 5.024 4.640 0.002 0.000 0.247 455 D C -0.674 175.515 176.300 -0.185 0.000 1.063 455 D CA 0.247 54.148 54.000 -0.165 0.000 0.867 455 D CB 0.742 41.224 40.800 -0.530 0.000 1.168 455 D HN 0.226 nan 8.370 nan 0.000 0.445 456 W N 1.839 123.236 121.300 0.162 0.000 2.900 456 W HA 0.307 4.968 4.660 0.002 0.000 0.336 456 W C 0.043 176.582 176.519 0.035 0.000 1.064 456 W CA -0.908 56.513 57.345 0.127 0.000 1.237 456 W CB 1.093 30.559 29.460 0.011 0.000 1.391 456 W HN -0.113 nan 8.180 nan 0.000 0.468 457 R N 3.136 123.612 120.500 -0.040 0.000 2.442 457 R HA 0.263 4.604 4.340 0.002 0.000 0.291 457 R C -2.229 174.008 176.300 -0.105 0.000 1.069 457 R CA -2.343 53.556 56.100 -0.334 0.000 1.022 457 R CB -0.270 29.513 30.300 -0.861 0.000 0.976 457 R HN 0.110 nan 8.270 nan 0.000 0.443 458 P HA 0.032 nan 4.420 nan 0.000 0.270 458 P C -0.606 176.826 177.300 0.219 0.000 1.223 458 P CA -0.309 62.816 63.100 0.042 0.000 0.785 458 P CB 0.473 32.135 31.700 -0.064 0.000 0.923 459 A N 2.616 125.552 122.820 0.194 0.000 2.546 459 A HA 0.331 4.652 4.320 0.002 0.000 0.243 459 A C 0.365 178.195 177.584 0.410 0.000 1.063 459 A CA 0.522 52.677 52.037 0.197 0.000 0.757 459 A CB -0.745 18.276 19.000 0.034 0.000 0.991 459 A HN 0.803 nan 8.150 nan 0.000 0.503 460 H N -0.106 119.061 119.070 0.163 0.000 3.064 460 H HA 0.600 5.157 4.556 0.002 0.000 0.352 460 H C -1.901 173.299 175.328 -0.214 0.000 1.260 460 H CA -1.178 54.790 56.048 -0.133 0.000 1.160 460 H CB 0.767 30.302 29.762 -0.378 0.000 1.879 460 H HN 0.450 nan 8.280 nan 0.000 0.544 461 I N 2.685 123.032 120.570 -0.372 0.000 2.433 461 I HA 0.180 4.351 4.170 0.002 0.000 0.292 461 I C 0.022 175.890 176.117 -0.415 0.000 1.001 461 I CA -0.724 60.380 61.300 -0.325 0.000 1.119 461 I CB 1.522 39.441 38.000 -0.134 0.000 1.289 461 I HN 0.449 nan 8.210 nan 0.000 0.438 462 H N 5.910 124.666 119.070 -0.524 0.000 2.646 462 H HA 0.319 4.877 4.556 0.002 0.000 0.325 462 H C -1.067 173.843 175.328 -0.697 0.000 1.075 462 H CA 0.251 55.794 56.048 -0.841 0.000 1.421 462 H CB 1.042 29.537 29.762 -2.112 0.000 1.461 462 H HN 0.275 nan 8.280 nan 0.000 0.525 463 F N 0.227 119.926 119.950 -0.419 0.000 2.532 463 F HA 0.449 4.977 4.527 0.003 0.000 0.321 463 F C 0.682 176.496 175.800 0.024 0.000 1.089 463 F CA -0.712 57.194 58.000 -0.158 0.000 0.926 463 F CB 2.351 41.324 39.000 -0.045 0.000 1.168 463 F HN 0.543 nan 8.300 nan 0.000 0.459 464 G N 3.182 112.154 108.800 0.286 0.000 2.683 464 G HA2 0.680 4.641 3.960 0.002 0.000 0.299 464 G HA3 0.680 4.641 3.960 0.002 0.000 0.299 464 G C -1.765 173.260 174.900 0.207 0.000 1.432 464 G CA -0.483 44.780 45.100 0.272 0.000 0.978 464 G HN 0.402 nan 8.290 nan 0.000 0.513 465 I N 1.816 122.493 120.570 0.178 0.000 2.466 465 I HA 0.277 4.448 4.170 0.002 0.000 0.289 465 I C 1.264 177.455 176.117 0.123 0.000 1.026 465 I CA -0.680 60.706 61.300 0.144 0.000 1.078 465 I CB 2.105 40.182 38.000 0.127 0.000 1.249 465 I HN 0.536 nan 8.210 nan 0.000 0.429 466 S N 4.154 119.939 115.700 0.142 0.000 2.335 466 S HA 0.344 4.815 4.470 0.002 0.000 0.217 466 S C 1.191 175.852 174.600 0.101 0.000 1.032 466 S CA 0.516 58.815 58.200 0.164 0.000 0.985 466 S CB -0.772 62.617 63.200 0.314 0.000 0.896 466 S HN 1.481 nan 8.310 nan 0.000 0.445 467 G N 1.934 110.795 108.800 0.102 0.000 2.741 467 G HA2 -0.150 3.811 3.960 0.002 0.000 0.222 467 G HA3 -0.150 3.811 3.960 0.002 0.000 0.222 467 G C -1.952 172.976 174.900 0.047 0.000 1.364 467 G CA -0.190 44.946 45.100 0.061 0.000 0.866 467 G HN 0.406 nan 8.290 nan 0.000 0.555 468 P HA 0.132 nan 4.420 nan 0.000 0.229 468 P C 0.783 178.073 177.300 -0.017 0.000 1.160 468 P CA 1.824 64.959 63.100 0.058 0.000 0.777 468 P CB 0.092 31.910 31.700 0.197 0.000 0.814 469 S N -1.127 114.469 115.700 -0.174 0.000 2.671 469 S HA 0.393 4.864 4.470 0.002 0.000 0.277 469 S C 0.985 175.470 174.600 -0.191 0.000 1.165 469 S CA -0.747 57.320 58.200 -0.222 0.000 0.822 469 S CB 0.481 63.423 63.200 -0.429 0.000 1.150 469 S HN -0.009 nan 8.310 nan 0.000 0.479 470 I N -1.316 119.175 120.570 -0.132 0.000 2.614 470 I HA 0.186 4.357 4.170 0.002 0.000 0.258 470 I C 2.142 178.182 176.117 -0.128 0.000 1.189 470 I CA 1.138 62.388 61.300 -0.083 0.000 1.462 470 I CB -0.657 37.319 38.000 -0.039 0.000 1.092 470 I HN 0.672 nan 8.210 nan 0.000 0.442 471 A N 1.910 124.591 122.820 -0.232 0.000 1.972 471 A HA -0.159 4.162 4.320 0.002 0.000 0.219 471 A C 2.433 179.859 177.584 -0.263 0.000 1.169 471 A CA 2.279 54.163 52.037 -0.255 0.000 0.635 471 A CB -1.157 17.664 19.000 -0.298 0.000 0.810 471 A HN 0.663 nan 8.150 nan 0.000 0.446 472 T N -2.597 111.758 114.554 -0.333 0.000 3.057 472 T HA 0.137 4.488 4.350 0.002 0.000 0.254 472 T C 0.865 175.525 174.700 -0.066 0.000 1.094 472 T CA 0.482 62.465 62.100 -0.195 0.000 1.088 472 T CB -0.353 68.384 68.868 -0.218 0.000 0.934 472 T HN 0.350 nan 8.240 nan 0.000 0.497 473 K N 1.577 121.946 120.400 -0.051 0.000 2.550 473 K HA 0.265 4.586 4.320 0.002 0.000 0.280 473 K C -0.772 175.849 176.600 0.035 0.000 0.987 473 K CA -0.179 56.117 56.287 0.016 0.000 1.048 473 K CB -0.033 32.485 32.500 0.029 0.000 0.879 473 K HN 0.345 nan 8.250 nan 0.000 0.491 474 L N 4.972 126.240 121.223 0.075 0.000 2.466 474 L HA 0.577 4.918 4.340 0.002 0.000 0.258 474 L C -1.624 175.328 176.870 0.137 0.000 0.973 474 L CA -0.549 54.349 54.840 0.097 0.000 0.826 474 L CB 1.780 43.905 42.059 0.109 0.000 1.372 474 L HN 0.789 nan 8.230 nan 0.000 0.409 475 I N 3.058 123.715 120.570 0.144 0.000 2.436 475 I HA 0.641 4.812 4.170 0.002 0.000 0.289 475 I C -0.260 175.948 176.117 0.152 0.000 1.010 475 I CA -0.184 61.225 61.300 0.183 0.000 1.098 475 I CB 2.112 40.249 38.000 0.229 0.000 1.266 475 I HN 0.676 nan 8.210 nan 0.000 0.434 476 T N 4.442 119.078 114.554 0.137 0.000 2.681 476 T HA 0.506 4.858 4.350 0.002 0.000 0.296 476 T C -1.766 172.902 174.700 -0.053 0.000 1.157 476 T CA -0.474 61.664 62.100 0.063 0.000 1.025 476 T CB 1.904 70.821 68.868 0.082 0.000 1.441 476 T HN 0.597 nan 8.240 nan 0.000 0.504 477 Q N 1.056 120.719 119.800 -0.228 0.000 2.331 477 Q HA 0.569 4.910 4.340 0.002 0.000 0.272 477 Q C -1.389 174.088 176.000 -0.871 0.000 1.062 477 Q CA -0.679 54.795 55.803 -0.549 0.000 0.806 477 Q CB 3.000 31.311 28.738 -0.712 0.000 1.312 477 Q HN 0.629 nan 8.270 nan 0.000 0.431 478 L N 2.365 122.974 121.223 -1.023 0.000 2.307 478 L HA 0.536 4.877 4.340 0.002 0.000 0.282 478 L C -1.577 174.543 176.870 -1.251 0.000 1.051 478 L CA -0.455 53.591 54.840 -1.323 0.000 0.804 478 L CB 0.496 41.642 42.059 -1.523 0.000 1.197 478 L HN 0.598 nan 8.230 nan 0.000 0.431 479 Y N 3.280 123.211 120.300 -0.615 0.000 2.567 479 Y HA 0.535 5.086 4.550 0.002 0.000 0.333 479 Y C -0.624 174.900 175.900 -0.627 0.000 1.106 479 Y CA -0.755 57.070 58.100 -0.458 0.000 1.157 479 Y CB 1.349 39.680 38.460 -0.215 0.000 1.277 479 Y HN 0.347 nan 8.280 nan 0.000 0.490 480 F N 0.113 120.051 119.950 -0.020 0.000 2.420 480 F HA 0.290 4.817 4.527 0.001 0.000 0.342 480 F C 0.458 176.269 175.800 0.018 0.000 1.113 480 F CA -1.294 56.636 58.000 -0.117 0.000 1.059 480 F CB 1.060 39.888 39.000 -0.288 0.000 1.128 480 F HN 0.436 nan 8.300 nan 0.000 0.475 481 E N 1.610 121.962 120.200 0.254 0.000 2.708 481 E HA 0.163 4.514 4.350 0.002 0.000 0.260 481 E C 1.262 177.969 176.600 0.179 0.000 0.937 481 E CA 1.309 57.838 56.400 0.215 0.000 0.953 481 E CB 0.150 30.017 29.700 0.278 0.000 0.915 481 E HN 0.931 nan 8.360 nan 0.000 0.487 482 G N 4.121 112.986 108.800 0.108 0.000 2.234 482 G HA2 -0.330 3.631 3.960 0.002 0.000 0.260 482 G HA3 -0.330 3.631 3.960 0.002 0.000 0.260 482 G C 0.150 175.078 174.900 0.047 0.000 0.987 482 G CA 0.220 45.362 45.100 0.070 0.000 0.625 482 G HN 0.745 nan 8.290 nan 0.000 0.532 483 D N 1.838 122.275 120.400 0.060 0.000 2.479 483 D HA 0.190 4.831 4.640 0.002 0.000 0.257 483 D C 0.111 176.405 176.300 -0.010 0.000 1.230 483 D CA -0.787 53.232 54.000 0.032 0.000 0.912 483 D CB 1.072 41.914 40.800 0.070 0.000 1.130 483 D HN 0.265 nan 8.370 nan 0.000 0.515 484 P HA -0.107 nan 4.420 nan 0.000 0.222 484 P C 1.777 179.045 177.300 -0.053 0.000 1.147 484 P CA 0.575 63.651 63.100 -0.039 0.000 0.790 484 P CB 0.286 31.960 31.700 -0.043 0.000 0.780 485 L N -1.088 120.102 121.223 -0.055 0.000 2.201 485 L HA -0.103 4.238 4.340 0.002 0.000 0.212 485 L C 2.616 179.428 176.870 -0.096 0.000 1.105 485 L CA 0.761 55.567 54.840 -0.056 0.000 0.775 485 L CB -0.767 41.273 42.059 -0.032 0.000 0.913 485 L HN -0.133 nan 8.230 nan 0.000 0.440 486 I N 0.678 121.168 120.570 -0.133 0.000 2.091 486 I HA -0.286 3.885 4.170 0.002 0.000 0.240 486 I C -0.304 175.694 176.117 -0.198 0.000 1.046 486 I CA 1.827 62.989 61.300 -0.230 0.000 1.306 486 I CB -1.602 36.272 38.000 -0.211 0.000 1.018 486 I HN 0.269 nan 8.210 nan 0.000 0.404 487 P HA -0.110 nan 4.420 nan 0.000 0.234 487 P C 1.363 178.616 177.300 -0.078 0.000 1.167 487 P CA 1.498 64.539 63.100 -0.098 0.000 0.763 487 P CB -0.062 31.597 31.700 -0.068 0.000 0.835 488 M N -1.942 117.616 119.600 -0.070 0.000 2.465 488 M HA 0.082 4.563 4.480 0.002 0.000 0.249 488 M C 0.879 177.165 176.300 -0.022 0.000 1.130 488 M CA -0.024 55.256 55.300 -0.033 0.000 1.067 488 M CB -0.050 32.544 32.600 -0.009 0.000 1.394 488 M HN -0.124 nan 8.290 nan 0.000 0.483 489 C N 3.324 122.583 119.300 -0.068 0.000 2.566 489 C HA 0.178 4.639 4.460 0.002 0.000 0.393 489 C C -0.998 173.963 174.990 -0.049 0.000 1.309 489 C CA -1.491 57.492 59.018 -0.059 0.000 1.801 489 C CB 0.354 27.974 27.740 -0.201 0.000 2.493 489 C HN 0.258 nan 8.230 nan 0.000 0.575 490 P HA -0.099 nan 4.420 nan 0.000 0.216 490 P C 1.418 178.697 177.300 -0.035 0.000 1.150 490 P CA 1.601 64.733 63.100 0.053 0.000 0.837 490 P CB 0.049 31.842 31.700 0.155 0.000 0.786 491 I N -1.240 119.226 120.570 -0.173 0.000 2.226 491 I HA -0.194 3.977 4.170 0.002 0.000 0.245 491 I C 2.226 178.226 176.117 -0.195 0.000 1.100 491 I CA 1.251 62.350 61.300 -0.336 0.000 1.374 491 I CB -0.725 36.922 38.000 -0.588 0.000 1.057 491 I HN -0.191 nan 8.210 nan 0.000 0.413 492 V N 0.746 120.527 119.914 -0.223 0.000 2.343 492 V HA -0.273 3.848 4.120 0.002 0.000 0.247 492 V C 2.255 178.262 176.094 -0.145 0.000 1.051 492 V CA 1.762 63.924 62.300 -0.229 0.000 1.036 492 V CB -0.644 30.931 31.823 -0.412 0.000 0.654 492 V HN 0.374 nan 8.190 nan 0.000 0.451 493 K N 0.736 121.067 120.400 -0.114 0.000 2.442 493 K HA -0.102 4.219 4.320 0.002 0.000 0.198 493 K C 2.234 178.812 176.600 -0.036 0.000 1.042 493 K CA 1.228 57.473 56.287 -0.069 0.000 0.958 493 K CB -0.225 32.247 32.500 -0.046 0.000 0.766 493 K HN 0.664 nan 8.250 nan 0.000 0.474 494 S N 0.739 116.426 115.700 -0.022 0.000 2.442 494 S HA -0.093 4.378 4.470 0.002 0.000 0.236 494 S C 0.881 175.475 174.600 -0.009 0.000 1.007 494 S CA 0.494 58.709 58.200 0.025 0.000 0.965 494 S CB -0.393 62.849 63.200 0.070 0.000 0.773 494 S HN 0.151 nan 8.310 nan 0.000 0.504 495 I N 1.893 122.427 120.570 -0.060 0.000 2.337 495 I HA 0.327 4.498 4.170 0.002 0.000 0.291 495 I C 1.390 177.434 176.117 -0.120 0.000 1.046 495 I CA -0.265 60.965 61.300 -0.116 0.000 1.324 495 I CB 1.233 39.124 38.000 -0.181 0.000 1.409 495 I HN 0.219 nan 8.210 nan 0.000 0.494 496 A N 5.313 128.070 122.820 -0.105 0.000 1.968 496 A HA -0.123 4.198 4.320 0.002 0.000 0.217 496 A C 1.095 178.614 177.584 -0.109 0.000 1.169 496 A CA 0.839 52.828 52.037 -0.080 0.000 0.638 496 A CB -0.383 18.595 19.000 -0.036 0.000 0.812 496 A HN 0.817 nan 8.150 nan 0.000 0.446 497 N N 0.189 118.771 118.700 -0.195 0.000 2.414 497 N HA 0.248 4.989 4.740 0.002 0.000 0.256 497 N C -1.861 173.505 175.510 -0.240 0.000 1.029 497 N CA -1.890 51.037 53.050 -0.205 0.000 0.948 497 N CB 1.540 39.903 38.487 -0.205 0.000 1.102 497 N HN -0.043 nan 8.380 nan 0.000 0.496 498 P HA -0.169 nan 4.420 nan 0.000 0.218 498 P C 0.428 177.665 177.300 -0.104 0.000 1.148 498 P CA 1.322 64.360 63.100 -0.105 0.000 0.822 498 P CB 0.300 31.967 31.700 -0.055 0.000 0.784 499 E N -0.279 119.872 120.200 -0.081 0.000 2.153 499 E HA -0.103 4.248 4.350 0.002 0.000 0.194 499 E C 2.189 178.728 176.600 -0.101 0.000 0.988 499 E CA 1.219 57.623 56.400 0.006 0.000 0.811 499 E CB -0.519 29.287 29.700 0.176 0.000 0.746 499 E HN 0.185 nan 8.360 nan 0.000 0.466 500 A N 0.297 122.793 122.820 -0.541 0.000 1.968 500 A HA -0.103 4.218 4.320 0.002 0.000 0.217 500 A C 2.374 179.756 177.584 -0.337 0.000 1.169 500 A CA 0.845 52.376 52.037 -0.843 0.000 0.638 500 A CB -0.367 17.669 19.000 -1.607 0.000 0.812 500 A HN 0.128 nan 8.150 nan 0.000 0.446 501 V N 0.176 119.945 119.914 -0.243 0.000 2.343 501 V HA -0.271 3.851 4.120 0.002 0.000 0.247 501 V C 2.639 178.712 176.094 -0.034 0.000 1.051 501 V CA 1.963 64.189 62.300 -0.123 0.000 1.036 501 V CB -0.799 30.949 31.823 -0.125 0.000 0.654 501 V HN 0.529 nan 8.190 nan 0.000 0.451 502 Q N -0.168 119.619 119.800 -0.021 0.000 2.181 502 Q HA -0.283 4.058 4.340 0.002 0.000 0.205 502 Q C 2.207 178.248 176.000 0.067 0.000 0.980 502 Q CA 1.712 57.533 55.803 0.030 0.000 0.862 502 Q CB -0.411 28.350 28.738 0.039 0.000 0.905 502 Q HN 0.746 nan 8.270 nan 0.000 0.429 503 Q N -0.007 119.835 119.800 0.071 0.000 2.364 503 Q HA -0.038 4.304 4.340 0.002 0.000 0.207 503 Q C 1.533 177.620 176.000 0.145 0.000 0.970 503 Q CA 0.453 56.316 55.803 0.100 0.000 0.888 503 Q CB 0.179 28.998 28.738 0.136 0.000 0.951 503 Q HN 0.346 nan 8.270 nan 0.000 0.469 504 L N 0.237 121.549 121.223 0.148 0.000 2.592 504 L HA 0.217 4.558 4.340 0.002 0.000 0.227 504 L C 0.198 177.137 176.870 0.116 0.000 1.127 504 L CA -0.161 54.792 54.840 0.188 0.000 0.884 504 L CB 0.401 42.546 42.059 0.143 0.000 1.065 504 L HN 0.132 nan 8.230 nan 0.000 0.457 505 I N 1.081 121.730 120.570 0.133 0.000 2.297 505 I HA 0.238 4.409 4.170 0.002 0.000 0.291 505 I C 0.708 176.884 176.117 0.098 0.000 1.033 505 I CA -0.387 60.955 61.300 0.071 0.000 1.253 505 I CB 1.253 39.304 38.000 0.084 0.000 1.396 505 I HN -0.029 nan 8.210 nan 0.000 0.476 506 A N 8.161 130.960 122.820 -0.034 0.000 2.477 506 A HA 0.321 4.642 4.320 0.002 0.000 0.246 506 A C 0.017 177.763 177.584 0.271 0.000 1.078 506 A CA -0.269 51.835 52.037 0.111 0.000 0.770 506 A CB 0.215 19.142 19.000 -0.122 0.000 1.011 506 A HN 0.595 nan 8.150 nan 0.000 0.494 507 K N 2.066 122.637 120.400 0.285 0.000 2.138 507 K HA 0.328 4.649 4.320 0.002 0.000 0.263 507 K C -0.629 176.057 176.600 0.144 0.000 0.965 507 K CA -0.884 55.539 56.287 0.227 0.000 0.868 507 K CB 1.815 34.391 32.500 0.126 0.000 1.083 507 K HN 0.583 nan 8.250 nan 0.000 0.443 508 L N 2.504 123.715 121.223 -0.019 0.000 2.584 508 L HA -0.040 4.301 4.340 0.002 0.000 0.272 508 L C -0.223 176.521 176.870 -0.210 0.000 1.195 508 L CA 0.841 55.435 54.840 -0.410 0.000 0.920 508 L CB -0.127 41.762 42.059 -0.284 0.000 1.173 508 L HN 0.499 nan 8.230 nan 0.000 0.489 509 D N 5.233 125.482 120.400 -0.252 0.000 2.432 509 D HA 0.169 4.810 4.640 0.002 0.000 0.265 509 D C 0.864 177.103 176.300 -0.102 0.000 1.160 509 D CA -0.375 53.561 54.000 -0.107 0.000 0.911 509 D CB 0.701 41.475 40.800 -0.043 0.000 1.052 509 D HN 0.490 nan 8.370 nan 0.000 0.508 510 M N 1.323 120.871 119.600 -0.087 0.000 2.213 510 M HA -0.102 4.379 4.480 0.002 0.000 0.263 510 M C 1.277 177.551 176.300 -0.043 0.000 1.062 510 M CA 0.849 56.109 55.300 -0.065 0.000 1.105 510 M CB -0.684 31.884 32.600 -0.052 0.000 1.385 510 M HN 0.365 nan 8.290 nan 0.000 0.417 511 N N 0.520 119.198 118.700 -0.036 0.000 2.289 511 N HA -0.147 4.594 4.740 0.002 0.000 0.184 511 N C 1.149 176.642 175.510 -0.028 0.000 1.016 511 N CA 1.009 54.042 53.050 -0.028 0.000 0.872 511 N CB -0.434 38.038 38.487 -0.024 0.000 0.973 511 N HN 0.378 nan 8.380 nan 0.000 0.433 512 N N 0.343 119.026 118.700 -0.029 0.000 2.280 512 N HA 0.147 4.888 4.740 0.002 0.000 0.192 512 N C -0.241 175.261 175.510 -0.012 0.000 1.109 512 N CA -0.179 52.858 53.050 -0.022 0.000 0.855 512 N CB 0.268 38.745 38.487 -0.016 0.000 0.974 512 N HN 0.147 nan 8.380 nan 0.000 0.482 513 A N 0.165 122.973 122.820 -0.020 0.000 2.366 513 A HA 0.324 4.645 4.320 0.002 0.000 0.249 513 A C -0.117 177.464 177.584 -0.006 0.000 1.084 513 A CA -0.190 51.840 52.037 -0.013 0.000 0.794 513 A CB 0.145 19.128 19.000 -0.027 0.000 1.034 513 A HN 0.249 nan 8.150 nan 0.000 0.491 514 N N 1.597 120.298 118.700 0.003 0.000 2.485 514 N HA 0.401 5.142 4.740 0.002 0.000 0.243 514 N C -2.870 172.640 175.510 0.001 0.000 0.987 514 N CA -1.515 51.538 53.050 0.004 0.000 0.940 514 N CB 0.983 39.477 38.487 0.011 0.000 1.122 514 N HN 0.270 nan 8.380 nan 0.000 0.509 515 P HA -0.018 nan 4.420 nan 0.000 0.263 515 P C 0.356 177.655 177.300 -0.002 0.000 1.175 515 P CA 0.254 63.352 63.100 -0.004 0.000 0.761 515 P CB 0.367 32.064 31.700 -0.006 0.000 0.794 516 M N -0.255 119.344 119.600 -0.003 0.000 2.612 516 M HA -0.262 4.220 4.480 0.002 0.000 0.194 516 M C 0.203 176.503 176.300 0.001 0.000 0.530 516 M CA 1.323 56.622 55.300 -0.002 0.000 0.548 516 M CB -1.992 30.607 32.600 -0.002 0.000 2.013 516 M HN 0.500 nan 8.290 nan 0.000 0.711 517 D N -0.392 120.009 120.400 0.003 0.000 3.001 517 D HA 0.268 4.909 4.640 0.002 0.000 0.183 517 D C 0.024 176.330 176.300 0.010 0.000 1.502 517 D CA 1.563 55.567 54.000 0.007 0.000 1.490 517 D CB 0.751 41.557 40.800 0.009 0.000 1.274 517 D HN 0.590 nan 8.370 nan 0.000 0.269 518 C N 0.902 120.211 119.300 0.015 0.000 3.086 518 C HA 0.794 5.256 4.460 0.002 0.000 0.311 518 C C 0.015 175.018 174.990 0.023 0.000 1.260 518 C CA -1.284 57.749 59.018 0.025 0.000 1.426 518 C CB 0.355 28.120 27.740 0.041 0.000 1.826 518 C HN 0.355 nan 8.230 nan 0.000 0.474 519 L N 1.833 123.075 121.223 0.032 0.000 2.469 519 L HA 0.781 5.122 4.340 0.002 0.000 0.253 519 L C 0.679 177.577 176.870 0.047 0.000 1.143 519 L CA -0.002 54.845 54.840 0.012 0.000 0.804 519 L CB 1.060 43.122 42.059 0.005 0.000 1.214 519 L HN 1.097 nan 8.230 nan 0.000 0.476 520 A N 0.167 122.972 122.820 -0.025 0.000 2.549 520 A HA 0.722 5.043 4.320 0.002 0.000 0.297 520 A C -1.941 175.563 177.584 -0.134 0.000 1.061 520 A CA -0.374 51.685 52.037 0.037 0.000 0.690 520 A CB 1.207 20.226 19.000 0.031 0.000 1.287 520 A HN 0.468 nan 8.150 nan 0.000 0.402 521 Y N 0.060 120.445 120.300 0.141 0.000 2.446 521 Y HA 0.705 5.256 4.550 0.001 0.000 0.345 521 Y C 0.300 176.286 175.900 0.144 0.000 0.984 521 Y CA -0.499 57.694 58.100 0.155 0.000 1.058 521 Y CB 2.155 40.742 38.460 0.212 0.000 1.220 521 Y HN 0.780 nan 8.280 nan 0.000 0.455 522 R N 2.744 123.401 120.500 0.262 0.000 2.338 522 R HA 0.572 4.913 4.340 0.002 0.000 0.317 522 R C -2.228 174.247 176.300 0.291 0.000 0.968 522 R CA -0.502 55.720 56.100 0.204 0.000 0.849 522 R CB 0.422 30.792 30.300 0.117 0.000 1.128 522 R HN 0.552 nan 8.270 nan 0.000 0.448 523 F N 4.360 124.361 119.950 0.085 0.000 2.745 523 F HA 0.415 4.943 4.527 0.001 0.000 0.343 523 F C -1.408 174.452 175.800 0.101 0.000 1.196 523 F CA -0.986 57.041 58.000 0.045 0.000 1.021 523 F CB 1.279 40.257 39.000 -0.036 0.000 1.297 523 F HN 0.552 nan 8.300 nan 0.000 0.486 524 D N 6.249 126.436 120.400 -0.354 0.000 2.193 524 D HA 0.512 5.153 4.640 0.002 0.000 0.249 524 D C -0.343 175.608 176.300 -0.582 0.000 1.034 524 D CA 0.096 53.916 54.000 -0.299 0.000 0.902 524 D CB 2.482 43.199 40.800 -0.138 0.000 1.182 524 D HN 0.421 nan 8.370 nan 0.000 0.436 525 I N 1.013 121.362 120.570 -0.368 0.000 2.465 525 I HA 0.252 4.423 4.170 0.002 0.000 0.291 525 I C -0.535 175.491 176.117 -0.151 0.000 1.014 525 I CA -0.933 60.166 61.300 -0.336 0.000 1.093 525 I CB 2.117 39.957 38.000 -0.266 0.000 1.267 525 I HN -0.075 nan 8.210 nan 0.000 0.431 526 V N 6.849 126.697 119.914 -0.110 0.000 2.384 526 V HA 0.454 4.575 4.120 0.002 0.000 0.287 526 V C 0.089 176.180 176.094 -0.005 0.000 1.020 526 V CA -0.582 61.686 62.300 -0.053 0.000 0.850 526 V CB 1.353 33.142 31.823 -0.057 0.000 0.987 526 V HN 0.478 nan 8.190 nan 0.000 0.436 527 L N 3.935 125.167 121.223 0.014 0.000 2.352 527 L HA 0.600 4.942 4.340 0.002 0.000 0.269 527 L C 0.713 177.619 176.870 0.059 0.000 1.034 527 L CA -0.954 53.914 54.840 0.048 0.000 0.806 527 L CB 1.197 43.290 42.059 0.056 0.000 1.244 527 L HN 0.558 nan 8.230 nan 0.000 0.447 528 R N 0.587 121.139 120.500 0.087 0.000 2.583 528 R HA 0.052 4.393 4.340 0.002 0.000 0.274 528 R C 0.370 176.778 176.300 0.180 0.000 0.998 528 R CA 0.024 56.192 56.100 0.114 0.000 1.081 528 R CB 0.050 30.444 30.300 0.155 0.000 0.940 528 R HN 0.823 nan 8.270 nan 0.000 0.413 529 G N 1.932 110.768 108.800 0.060 0.000 2.340 529 G HA2 -0.041 3.920 3.960 0.002 0.000 0.245 529 G HA3 -0.041 3.920 3.960 0.002 0.000 0.245 529 G C -0.516 174.551 174.900 0.279 0.000 1.294 529 G CA -0.306 44.829 45.100 0.059 0.000 0.896 529 G HN 0.577 nan 8.290 nan 0.000 0.522 530 Q N 1.221 121.195 119.800 0.291 0.000 2.307 530 Q HA 0.539 4.880 4.340 0.002 0.000 0.262 530 Q C 0.195 176.122 176.000 -0.121 0.000 0.961 530 Q CA -0.887 54.838 55.803 -0.131 0.000 0.882 530 Q CB 0.885 29.563 28.738 -0.100 0.000 1.264 530 Q HN 0.766 nan 8.270 nan 0.000 0.446 531 R N 0.323 120.667 120.500 -0.261 0.000 2.808 531 R HA 0.748 5.089 4.340 0.002 0.000 0.272 531 R C -1.217 174.908 176.300 -0.292 0.000 0.995 531 R CA -0.865 55.069 56.100 -0.276 0.000 0.917 531 R CB 0.808 30.979 30.300 -0.215 0.000 1.217 531 R HN 0.383 nan 8.270 nan 0.000 0.471 532 K N 0.653 120.903 120.400 -0.251 0.000 2.185 532 K HA 0.279 4.600 4.320 0.002 0.000 0.271 532 K C 0.274 176.716 176.600 -0.264 0.000 1.013 532 K CA -0.033 56.127 56.287 -0.213 0.000 0.943 532 K CB 0.231 32.639 32.500 -0.155 0.000 0.998 532 K HN 0.779 nan 8.250 nan 0.000 0.468 533 T N -0.072 114.355 114.554 -0.212 0.000 2.900 533 T HA 0.448 4.799 4.350 0.002 0.000 0.307 533 T C 0.078 174.680 174.700 -0.163 0.000 1.065 533 T CA 0.250 62.223 62.100 -0.212 0.000 1.105 533 T CB 0.032 68.837 68.868 -0.106 0.000 0.979 533 T HN 1.104 nan 8.240 nan 0.000 0.544 534 H N -1.346 117.713 119.070 -0.018 0.000 3.038 534 H HA 0.427 4.984 4.556 0.002 0.000 0.362 534 H C -0.416 174.974 175.328 0.103 0.000 1.167 534 H CA -2.628 53.388 56.048 -0.054 0.000 1.197 534 H CB -0.311 29.450 29.762 -0.002 0.000 1.840 534 H HN 0.577 nan 8.280 nan 0.000 0.540 535 F N -0.607 119.436 119.950 0.155 0.000 3.021 535 F HA -0.270 4.258 4.527 0.002 0.000 0.256 535 F C 0.615 176.461 175.800 0.076 0.000 0.976 535 F CA 1.316 59.361 58.000 0.075 0.000 0.861 535 F CB -1.428 37.586 39.000 0.022 0.000 0.778 535 F HN 0.687 nan 8.300 nan 0.000 0.765 536 E N 0.000 120.303 120.200 0.171 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.471 56.400 0.118 0.000 0.976 536 E CB 0.000 29.740 29.700 0.067 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440