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 2pcd_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 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 302 A N -0.019 122.800 122.820 -0.002 0.000 2.366 302 A HA 0.641 4.962 4.320 0.002 0.000 0.249 302 A C 0.125 177.712 177.584 0.006 0.000 1.084 302 A CA 0.739 52.777 52.037 0.002 0.000 0.794 302 A CB -0.147 18.853 19.000 -0.000 0.000 1.034 302 A HN 0.864 nan 8.150 nan 0.000 0.491 303 Q N 0.046 119.852 119.800 0.010 0.000 2.413 303 Q HA 0.527 4.869 4.340 0.002 0.000 0.276 303 Q C -0.975 175.034 176.000 0.014 0.000 1.099 303 Q CA -0.299 55.509 55.803 0.008 0.000 0.814 303 Q CB 1.214 29.953 28.738 0.001 0.000 1.379 303 Q HN 0.855 nan 8.270 nan 0.000 0.436 304 D N 0.512 120.918 120.400 0.011 0.000 2.470 304 D HA 0.183 4.824 4.640 0.002 0.000 0.226 304 D C 0.250 176.546 176.300 -0.007 0.000 1.196 304 D CA 0.270 54.279 54.000 0.014 0.000 0.979 304 D CB 0.092 40.901 40.800 0.015 0.000 1.059 304 D HN 0.630 nan 8.370 nan 0.000 0.515 305 N N 0.270 118.961 118.700 -0.015 0.000 2.159 305 N HA 0.108 4.849 4.740 0.002 0.000 0.217 305 N C -0.457 174.999 175.510 -0.090 0.000 1.223 305 N CA -0.461 52.560 53.050 -0.048 0.000 0.896 305 N CB 0.795 39.256 38.487 -0.044 0.000 1.064 305 N HN -0.015 nan 8.380 nan 0.000 0.518 306 S N -0.034 115.609 115.700 -0.095 0.000 2.648 306 S HA 0.646 5.117 4.470 0.002 0.000 0.305 306 S C -0.822 173.634 174.600 -0.239 0.000 1.094 306 S CA -0.800 57.260 58.200 -0.233 0.000 0.983 306 S CB 1.688 64.704 63.200 -0.306 0.000 1.101 306 S HN 0.070 nan 8.310 nan 0.000 0.514 307 R N 0.690 120.935 120.500 -0.425 0.000 2.673 307 R HA 0.537 4.878 4.340 0.002 0.000 0.281 307 R C -1.786 174.203 176.300 -0.519 0.000 0.991 307 R CA -0.460 55.471 56.100 -0.282 0.000 0.896 307 R CB 1.093 31.289 30.300 -0.173 0.000 1.201 307 R HN 0.533 nan 8.270 nan 0.000 0.457 308 F N 0.237 120.201 119.950 0.024 0.000 2.508 308 F HA 0.368 4.896 4.527 0.001 0.000 0.325 308 F C 0.635 176.459 175.800 0.041 0.000 1.090 308 F CA -1.104 56.922 58.000 0.043 0.000 0.945 308 F CB 1.569 40.592 39.000 0.038 0.000 1.156 308 F HN 0.003 nan 8.300 nan 0.000 0.463 309 V N 4.874 124.904 119.914 0.193 0.000 2.540 309 V HA -0.051 4.070 4.120 0.002 0.000 0.297 309 V C 0.591 176.748 176.094 0.105 0.000 1.024 309 V CA -0.356 62.003 62.300 0.099 0.000 1.105 309 V CB -0.309 31.523 31.823 0.014 0.000 0.938 309 V HN 0.353 nan 8.190 nan 0.000 0.482 310 I N 5.589 126.206 120.570 0.078 0.000 2.845 310 I HA 0.027 4.198 4.170 0.002 0.000 0.296 310 I C 1.157 177.315 176.117 0.069 0.000 1.216 310 I CA 0.545 61.888 61.300 0.072 0.000 1.438 310 I CB -0.401 37.633 38.000 0.057 0.000 1.342 310 I HN 0.640 nan 8.210 nan 0.000 0.577 311 R N 3.532 124.082 120.500 0.084 0.000 2.643 311 R HA 0.044 4.385 4.340 0.002 0.000 0.270 311 R C -0.109 176.270 176.300 0.132 0.000 1.061 311 R CA -0.401 55.773 56.100 0.124 0.000 1.107 311 R CB 0.400 30.770 30.300 0.116 0.000 0.999 311 R HN 0.461 nan 8.270 nan 0.000 0.460 312 D N 1.938 122.444 120.400 0.177 0.000 2.456 312 D HA 0.080 4.721 4.640 0.002 0.000 0.219 312 D C 0.412 176.893 176.300 0.302 0.000 1.126 312 D CA -0.190 53.910 54.000 0.167 0.000 0.890 312 D CB 0.619 41.464 40.800 0.076 0.000 1.025 312 D HN 0.331 nan 8.370 nan 0.000 0.511 313 R N 2.327 122.959 120.500 0.221 0.000 2.323 313 R HA 0.100 4.441 4.340 0.002 0.000 0.198 313 R C 0.848 177.265 176.300 0.195 0.000 0.988 313 R CA 0.285 56.512 56.100 0.212 0.000 1.041 313 R CB 0.283 30.657 30.300 0.123 0.000 0.926 313 R HN 0.356 nan 8.270 nan 0.000 0.476 314 N N -0.635 118.182 118.700 0.195 0.000 2.254 314 N HA -0.084 4.657 4.740 0.002 0.000 0.190 314 N C 0.752 176.390 175.510 0.214 0.000 1.107 314 N CA 0.297 53.446 53.050 0.164 0.000 0.869 314 N CB 0.311 38.875 38.487 0.128 0.000 0.983 314 N HN 0.403 nan 8.380 nan 0.000 0.487 315 W N 1.788 123.101 121.300 0.021 0.000 2.580 315 W HA 0.054 4.714 4.660 -0.000 0.000 0.287 315 W C 0.456 176.927 176.519 -0.080 0.000 1.175 315 W CA 0.585 57.896 57.345 -0.057 0.000 1.409 315 W CB -0.077 29.310 29.460 -0.122 0.000 1.101 315 W HN -0.031 nan 8.180 nan 0.000 0.558 316 H N 1.696 120.868 119.070 0.170 0.000 2.679 316 H HA 0.107 4.665 4.556 0.002 0.000 0.369 316 H C -1.756 173.579 175.328 0.012 0.000 1.178 316 H CA -0.745 55.339 56.048 0.060 0.000 1.419 316 H CB 0.183 30.013 29.762 0.113 0.000 1.458 316 H HN -0.127 nan 8.280 nan 0.000 0.605 317 P HA 0.019 nan 4.420 nan 0.000 0.271 317 P C -0.083 177.279 177.300 0.103 0.000 1.218 317 P CA -0.279 62.870 63.100 0.082 0.000 0.780 317 P CB 1.177 32.924 31.700 0.077 0.000 0.901 318 K N 1.233 121.680 120.400 0.079 0.000 2.102 318 K HA 0.340 4.661 4.320 0.002 0.000 0.244 318 K C 1.506 178.148 176.600 0.070 0.000 1.021 318 K CA -0.491 55.839 56.287 0.072 0.000 0.913 318 K CB 0.372 32.907 32.500 0.058 0.000 1.062 318 K HN 0.421 nan 8.250 nan 0.000 0.485 319 A N 0.983 123.836 122.820 0.055 0.000 1.858 319 A HA -0.116 4.205 4.320 0.002 0.000 0.216 319 A C 0.829 178.436 177.584 0.039 0.000 1.190 319 A CA 1.150 53.214 52.037 0.045 0.000 0.617 319 A CB -0.232 18.784 19.000 0.028 0.000 0.827 319 A HN 0.419 nan 8.150 nan 0.000 0.443 320 L N 1.809 123.052 121.223 0.033 0.000 2.259 320 L HA 0.471 4.812 4.340 0.002 0.000 0.288 320 L C -0.172 176.723 176.870 0.042 0.000 1.051 320 L CA 0.698 55.553 54.840 0.024 0.000 0.824 320 L CB 0.776 42.844 42.059 0.015 0.000 1.206 320 L HN 0.258 nan 8.230 nan 0.000 0.429 321 T N 2.635 117.223 114.554 0.058 0.000 3.133 321 T HA 0.392 4.743 4.350 0.002 0.000 0.368 321 T C -2.056 172.700 174.700 0.093 0.000 1.190 321 T CA -1.388 60.763 62.100 0.085 0.000 1.282 321 T CB 0.939 69.883 68.868 0.127 0.000 1.042 321 T HN 0.365 nan 8.240 nan 0.000 0.536 322 P HA -0.117 nan 4.420 nan 0.000 0.218 322 P C 0.996 178.332 177.300 0.059 0.000 1.146 322 P CA 1.098 64.221 63.100 0.038 0.000 0.820 322 P CB 0.120 31.831 31.700 0.018 0.000 0.778 323 D N -2.472 117.978 120.400 0.084 0.000 2.264 323 D HA -0.142 4.499 4.640 0.002 0.000 0.208 323 D C 0.497 176.900 176.300 0.172 0.000 0.966 323 D CA 0.884 54.936 54.000 0.087 0.000 0.864 323 D CB -0.571 40.269 40.800 0.068 0.000 0.933 323 D HN 0.235 nan 8.370 nan 0.000 0.499 324 Y N 2.406 122.742 120.300 0.061 0.000 2.676 324 Y HA 0.187 4.738 4.550 0.002 0.000 0.338 324 Y C 1.073 177.024 175.900 0.085 0.000 1.057 324 Y CA -1.249 56.929 58.100 0.130 0.000 1.314 324 Y CB -0.230 38.319 38.460 0.149 0.000 1.164 324 Y HN -0.259 nan 8.280 nan 0.000 0.509 325 K N 1.571 122.034 120.400 0.105 0.000 2.052 325 K HA -0.227 4.094 4.320 0.002 0.000 0.215 325 K C 1.573 178.082 176.600 -0.152 0.000 1.053 325 K CA 2.586 58.851 56.287 -0.038 0.000 0.934 325 K CB -0.222 32.259 32.500 -0.032 0.000 0.717 325 K HN 0.557 nan 8.250 nan 0.000 0.450 326 T N 0.847 115.245 114.554 -0.260 0.000 2.849 326 T HA -0.148 4.203 4.350 0.002 0.000 0.270 326 T C 2.013 176.505 174.700 -0.347 0.000 1.066 326 T CA 1.602 63.533 62.100 -0.282 0.000 1.130 326 T CB -0.318 68.412 68.868 -0.231 0.000 0.864 326 T HN 0.425 nan 8.240 nan 0.000 0.481 327 S N 1.025 116.419 115.700 -0.510 0.000 2.474 327 S HA 0.013 4.484 4.470 0.002 0.000 0.235 327 S C 1.957 176.474 174.600 -0.139 0.000 0.997 327 S CA 0.271 58.291 58.200 -0.299 0.000 0.949 327 S CB -0.790 62.264 63.200 -0.243 0.000 0.766 327 S HN 0.530 nan 8.310 nan 0.000 0.517 328 I N 1.840 122.339 120.570 -0.119 0.000 2.127 328 I HA -0.147 4.024 4.170 0.002 0.000 0.241 328 I C 2.909 178.996 176.117 -0.051 0.000 1.075 328 I CA 1.570 62.832 61.300 -0.064 0.000 1.334 328 I CB -0.519 37.450 38.000 -0.051 0.000 1.040 328 I HN 0.485 nan 8.210 nan 0.000 0.405 329 A N 0.042 122.827 122.820 -0.058 0.000 2.238 329 A HA 0.096 4.417 4.320 0.002 0.000 0.210 329 A C 1.755 179.314 177.584 -0.042 0.000 1.179 329 A CA 0.259 52.270 52.037 -0.043 0.000 0.827 329 A CB -0.173 18.804 19.000 -0.038 0.000 0.856 329 A HN 0.325 nan 8.150 nan 0.000 0.488 330 R N 0.621 121.087 120.500 -0.056 0.000 2.696 330 R HA 0.182 4.523 4.340 0.002 0.000 0.355 330 R C -0.672 175.610 176.300 -0.031 0.000 1.138 330 R CA 0.351 56.424 56.100 -0.044 0.000 1.059 330 R CB 0.386 30.653 30.300 -0.055 0.000 1.380 330 R HN 0.453 nan 8.270 nan 0.000 0.578 331 S N -0.030 115.656 115.700 -0.025 0.000 2.532 331 S HA 0.570 5.041 4.470 0.002 0.000 0.299 331 S C -2.579 172.018 174.600 -0.005 0.000 1.105 331 S CA -1.745 56.449 58.200 -0.011 0.000 1.018 331 S CB 2.212 65.407 63.200 -0.009 0.000 1.021 331 S HN -0.122 nan 8.310 nan 0.000 0.483 332 P HA 0.370 nan 4.420 nan 0.000 0.269 332 P C 0.365 177.667 177.300 0.003 0.000 1.215 332 P CA -0.616 62.486 63.100 0.002 0.000 0.780 332 P CB 0.527 32.230 31.700 0.006 0.000 0.898 333 R N -0.193 120.308 120.500 0.003 0.000 2.279 333 R HA 0.150 4.491 4.340 0.002 0.000 0.195 333 R C 0.473 176.777 176.300 0.007 0.000 0.905 333 R CA 0.413 56.516 56.100 0.004 0.000 1.044 333 R CB 0.086 30.387 30.300 0.002 0.000 1.056 333 R HN 0.550 nan 8.270 nan 0.000 0.535 334 Q N 0.554 120.358 119.800 0.006 0.000 2.260 334 Q HA 0.430 4.771 4.340 0.002 0.000 0.242 334 Q C -0.285 175.722 176.000 0.010 0.000 0.932 334 Q CA -0.299 55.508 55.803 0.008 0.000 0.891 334 Q CB 1.341 30.083 28.738 0.007 0.000 1.222 334 Q HN 0.079 nan 8.270 nan 0.000 0.453 335 A N 2.081 124.908 122.820 0.012 0.000 2.445 335 A HA 0.315 4.636 4.320 0.002 0.000 0.242 335 A C 0.041 177.634 177.584 0.014 0.000 1.075 335 A CA -0.381 51.665 52.037 0.015 0.000 0.777 335 A CB 0.071 19.080 19.000 0.015 0.000 1.013 335 A HN 0.671 nan 8.150 nan 0.000 0.493 336 L N 1.627 122.859 121.223 0.016 0.000 2.426 336 L HA 0.204 4.545 4.340 0.002 0.000 0.271 336 L C -0.218 176.662 176.870 0.016 0.000 1.169 336 L CA -0.442 54.407 54.840 0.015 0.000 0.836 336 L CB 0.582 42.650 42.059 0.016 0.000 1.112 336 L HN 0.395 nan 8.230 nan 0.000 0.465 337 V N 2.244 122.166 119.914 0.015 0.000 2.383 337 V HA 0.146 4.267 4.120 0.002 0.000 0.275 337 V C 0.336 176.441 176.094 0.018 0.000 1.036 337 V CA -0.350 61.959 62.300 0.015 0.000 0.889 337 V CB 1.305 33.136 31.823 0.013 0.000 0.985 337 V HN 0.802 nan 8.190 nan 0.000 0.459 338 S N 6.646 122.358 115.700 0.020 0.000 2.548 338 S HA 0.649 5.120 4.470 0.002 0.000 0.277 338 S C -0.111 174.503 174.600 0.024 0.000 1.315 338 S CA -0.330 57.884 58.200 0.024 0.000 1.050 338 S CB 0.514 63.730 63.200 0.027 0.000 0.918 338 S HN 0.694 nan 8.310 nan 0.000 0.497 339 I N 0.015 120.600 120.570 0.026 0.000 2.934 339 I HA 0.714 4.885 4.170 0.002 0.000 0.306 339 I C -2.666 173.471 176.117 0.032 0.000 1.110 339 I CA -2.745 58.570 61.300 0.026 0.000 1.019 339 I CB 1.385 39.399 38.000 0.023 0.000 1.227 339 I HN 0.323 nan 8.210 nan 0.000 0.434 340 P HA 0.286 nan 4.420 nan 0.000 0.274 340 P C -1.195 176.130 177.300 0.042 0.000 1.231 340 P CA -0.253 62.869 63.100 0.038 0.000 0.790 340 P CB 0.656 32.377 31.700 0.034 0.000 0.951 341 Q N 0.510 120.341 119.800 0.053 0.000 2.352 341 Q HA 0.425 4.766 4.340 0.002 0.000 0.260 341 Q C 0.282 176.313 176.000 0.052 0.000 0.976 341 Q CA 0.048 55.890 55.803 0.066 0.000 0.881 341 Q CB 0.722 29.519 28.738 0.098 0.000 1.235 341 Q HN 0.657 nan 8.270 nan 0.000 0.419 342 S N 0.846 116.577 115.700 0.052 0.000 2.720 342 S HA 0.357 4.828 4.470 0.002 0.000 0.287 342 S C 0.560 175.187 174.600 0.046 0.000 1.168 342 S CA -0.897 57.327 58.200 0.040 0.000 0.832 342 S CB 0.487 63.705 63.200 0.030 0.000 1.166 342 S HN 0.754 nan 8.310 nan 0.000 0.493 343 I N 1.346 121.938 120.570 0.036 0.000 2.315 343 I HA -0.190 3.981 4.170 0.002 0.000 0.251 343 I C 2.135 178.272 176.117 0.033 0.000 1.125 343 I CA 1.749 63.070 61.300 0.035 0.000 1.392 343 I CB -0.313 37.701 38.000 0.022 0.000 1.065 343 I HN 0.745 nan 8.210 nan 0.000 0.424 344 S N 0.185 115.901 115.700 0.027 0.000 2.382 344 S HA -0.180 4.291 4.470 0.002 0.000 0.228 344 S C 1.664 176.275 174.600 0.018 0.000 1.027 344 S CA 1.648 59.859 58.200 0.019 0.000 0.991 344 S CB -0.136 63.074 63.200 0.016 0.000 0.823 344 S HN 0.531 nan 8.310 nan 0.000 0.469 345 E N -0.091 120.127 120.200 0.030 0.000 2.364 345 E HA 0.041 4.392 4.350 0.002 0.000 0.196 345 E C 2.012 178.632 176.600 0.034 0.000 0.990 345 E CA 0.890 57.304 56.400 0.023 0.000 0.886 345 E CB -0.042 29.679 29.700 0.036 0.000 0.866 345 E HN 0.578 nan 8.360 nan 0.000 0.493 346 T N -1.787 112.825 114.554 0.096 0.000 3.107 346 T HA 0.072 4.423 4.350 0.002 0.000 0.249 346 T C 0.858 175.661 174.700 0.172 0.000 1.096 346 T CA 0.287 62.516 62.100 0.215 0.000 1.012 346 T CB -0.313 68.720 68.868 0.275 0.000 0.977 346 T HN 0.112 nan 8.240 nan 0.000 0.527 347 T N -1.893 112.702 114.554 0.068 0.000 2.940 347 T HA 0.808 5.159 4.350 0.002 0.000 0.288 347 T C -0.004 174.691 174.700 -0.008 0.000 1.045 347 T CA -0.474 61.648 62.100 0.037 0.000 1.018 347 T CB 1.932 70.815 68.868 0.025 0.000 1.151 347 T HN 0.544 nan 8.240 nan 0.000 0.529 348 G N 0.427 109.211 108.800 -0.026 0.000 2.506 348 G HA2 0.629 4.590 3.960 0.002 0.000 0.292 348 G HA3 0.629 4.590 3.960 0.002 0.000 0.292 348 G C -3.138 171.695 174.900 -0.112 0.000 1.425 348 G CA -1.105 43.963 45.100 -0.053 0.000 0.788 348 G HN 0.796 nan 8.290 nan 0.000 0.490 349 P HA 0.229 nan 4.420 nan 0.000 0.271 349 P C -1.044 175.931 177.300 -0.542 0.000 1.218 349 P CA -0.426 62.409 63.100 -0.442 0.000 0.780 349 P CB 1.150 32.436 31.700 -0.690 0.000 0.901 350 N N 1.874 120.268 118.700 -0.511 0.000 2.417 350 N HA 0.160 4.901 4.740 0.002 0.000 0.274 350 N C -0.517 174.744 175.510 -0.414 0.000 0.987 350 N CA -0.447 52.404 53.050 -0.331 0.000 0.912 350 N CB 0.426 38.818 38.487 -0.160 0.000 1.177 350 N HN 0.128 nan 8.380 nan 0.000 0.490 351 F N 1.534 121.503 119.950 0.033 0.000 2.692 351 F HA 0.216 4.743 4.527 0.002 0.000 0.303 351 F C 2.178 178.035 175.800 0.095 0.000 1.114 351 F CA -0.216 57.831 58.000 0.078 0.000 1.361 351 F CB 0.036 39.124 39.000 0.146 0.000 1.063 351 F HN 0.444 nan 8.300 nan 0.000 0.550 352 S N -0.491 115.238 115.700 0.048 0.000 2.392 352 S HA -0.267 4.204 4.470 0.002 0.000 0.232 352 S C 1.445 175.983 174.600 -0.104 0.000 1.041 352 S CA 1.777 59.915 58.200 -0.103 0.000 1.026 352 S CB -0.506 62.448 63.200 -0.411 0.000 0.845 352 S HN 0.590 nan 8.310 nan 0.000 0.465 353 H N -0.874 118.291 119.070 0.158 0.000 2.551 353 H HA 0.343 4.901 4.556 0.002 0.000 0.271 353 H C 0.149 175.532 175.328 0.093 0.000 0.984 353 H CA -0.645 55.471 56.048 0.114 0.000 1.164 353 H CB 0.162 29.960 29.762 0.060 0.000 1.437 353 H HN 0.172 nan 8.280 nan 0.000 0.550 354 L N 1.475 122.800 121.223 0.169 0.000 2.456 354 L HA 0.195 4.536 4.340 0.002 0.000 0.272 354 L C 0.943 177.716 176.870 -0.161 0.000 1.189 354 L CA 0.055 54.853 54.840 -0.070 0.000 0.846 354 L CB 0.651 42.586 42.059 -0.207 0.000 1.111 354 L HN 0.155 nan 8.230 nan 0.000 0.475 355 G N 4.698 113.398 108.800 -0.167 0.000 2.621 355 G HA2 0.270 4.231 3.960 0.002 0.000 0.306 355 G HA3 0.270 4.231 3.960 0.002 0.000 0.306 355 G C -0.532 174.275 174.900 -0.156 0.000 0.893 355 G CA -0.398 44.657 45.100 -0.075 0.000 1.486 355 G HN 0.414 nan 8.290 nan 0.000 0.477 356 F N 1.560 121.536 119.950 0.044 0.000 2.429 356 F HA 0.440 4.968 4.527 0.002 0.000 0.348 356 F C 1.363 177.179 175.800 0.027 0.000 1.109 356 F CA -0.003 58.020 58.000 0.039 0.000 1.232 356 F CB 1.247 40.269 39.000 0.037 0.000 1.157 356 F HN 0.463 nan 8.300 nan 0.000 0.564 357 G N 0.741 109.653 108.800 0.186 0.000 2.562 357 G HA2 0.416 4.377 3.960 0.002 0.000 0.275 357 G HA3 0.416 4.377 3.960 0.002 0.000 0.275 357 G C 0.709 175.666 174.900 0.095 0.000 1.196 357 G CA -0.223 44.932 45.100 0.093 0.000 0.908 357 G HN 0.884 nan 8.290 nan 0.000 0.524 358 A N -0.366 122.425 122.820 -0.048 0.000 1.972 358 A HA -0.037 4.284 4.320 0.002 0.000 0.219 358 A C 1.533 179.082 177.584 -0.058 0.000 1.169 358 A CA 1.282 53.240 52.037 -0.132 0.000 0.635 358 A CB -0.332 18.449 19.000 -0.364 0.000 0.810 358 A HN 0.623 nan 8.150 nan 0.000 0.446 359 H N -0.920 118.265 119.070 0.191 0.000 2.486 359 H HA 0.157 4.714 4.556 0.002 0.000 0.284 359 H C 0.240 175.675 175.328 0.177 0.000 1.103 359 H CA -0.129 56.006 56.048 0.146 0.000 1.089 359 H CB -0.017 29.787 29.762 0.070 0.000 1.603 359 H HN 0.389 nan 8.280 nan 0.000 0.557 360 D N 0.450 121.069 120.400 0.365 0.000 2.182 360 D HA -0.147 4.494 4.640 0.002 0.000 0.201 360 D C 1.782 178.325 176.300 0.404 0.000 0.986 360 D CA 1.349 55.559 54.000 0.350 0.000 0.847 360 D CB -0.058 40.975 40.800 0.390 0.000 0.942 360 D HN 0.772 nan 8.370 nan 0.000 0.467 361 H N -2.724 116.502 119.070 0.261 0.000 2.586 361 H HA 0.261 4.818 4.556 0.002 0.000 0.273 361 H C -0.277 175.258 175.328 0.345 0.000 0.997 361 H CA -0.365 55.889 56.048 0.342 0.000 1.177 361 H CB 0.375 30.175 29.762 0.064 0.000 1.471 361 H HN -0.201 nan 8.280 nan 0.000 0.538 362 D N 1.126 121.386 120.400 -0.234 0.000 2.462 362 D HA 0.088 4.729 4.640 0.002 0.000 0.249 362 D C 0.489 176.795 176.300 0.010 0.000 1.117 362 D CA -0.578 53.319 54.000 -0.171 0.000 0.900 362 D CB 0.960 41.575 40.800 -0.309 0.000 1.039 362 D HN 0.203 nan 8.370 nan 0.000 0.516 363 L N 2.969 124.239 121.223 0.078 0.000 2.362 363 L HA -0.065 4.276 4.340 0.002 0.000 0.219 363 L C 2.021 178.981 176.870 0.151 0.000 1.134 363 L CA 0.623 55.513 54.840 0.083 0.000 0.807 363 L CB -0.277 41.835 42.059 0.088 0.000 0.927 363 L HN 0.431 nan 8.230 nan 0.000 0.447 364 L N -1.356 119.940 121.223 0.122 0.000 2.217 364 L HA -0.064 4.277 4.340 0.002 0.000 0.211 364 L C 1.765 178.664 176.870 0.048 0.000 1.107 364 L CA 1.637 56.541 54.840 0.107 0.000 0.783 364 L CB -0.223 41.872 42.059 0.061 0.000 0.919 364 L HN 0.221 nan 8.230 nan 0.000 0.442 365 L N -1.295 119.912 121.223 -0.026 0.000 2.920 365 L HA 0.173 4.514 4.340 0.002 0.000 0.257 365 L C 1.332 178.185 176.870 -0.030 0.000 1.150 365 L CA 0.027 54.802 54.840 -0.107 0.000 0.959 365 L CB -0.146 41.660 42.059 -0.422 0.000 1.321 365 L HN 0.243 nan 8.230 nan 0.000 0.555 366 N N 0.371 119.107 118.700 0.061 0.000 2.467 366 N HA -0.086 4.655 4.740 0.002 0.000 0.184 366 N C 0.373 175.971 175.510 0.147 0.000 1.106 366 N CA 0.141 53.270 53.050 0.132 0.000 0.892 366 N CB -0.021 38.559 38.487 0.154 0.000 0.969 366 N HN 0.197 nan 8.380 nan 0.000 0.454 372 L N 1.263 122.513 121.223 0.045 0.000 2.334 372 L HA 0.671 5.012 4.340 0.002 0.000 0.275 372 L C -1.870 175.033 176.870 0.055 0.000 1.036 372 L CA -2.252 52.618 54.840 0.049 0.000 0.807 372 L CB 1.226 43.300 42.059 0.025 0.000 1.231 372 L HN 0.308 nan 8.230 nan 0.000 0.438 373 P HA 0.254 nan 4.420 nan 0.000 0.272 373 P C -0.587 176.688 177.300 -0.042 0.000 1.223 373 P CA -0.097 63.023 63.100 0.033 0.000 0.784 373 P CB 0.521 32.254 31.700 0.055 0.000 0.923 374 I N 1.029 121.552 120.570 -0.078 0.000 2.396 374 I HA 0.631 4.802 4.170 0.002 0.000 0.292 374 I C 1.014 177.042 176.117 -0.147 0.000 0.999 374 I CA 0.503 61.751 61.300 -0.087 0.000 1.310 374 I CB 0.807 38.768 38.000 -0.065 0.000 1.404 374 I HN 0.608 nan 8.210 nan 0.000 0.496 375 G N 4.415 113.139 108.800 -0.127 0.000 2.361 375 G HA2 -0.024 3.937 3.960 0.002 0.000 0.331 375 G HA3 -0.024 3.937 3.960 0.002 0.000 0.331 375 G C -1.346 173.483 174.900 -0.119 0.000 1.324 375 G CA -1.015 43.993 45.100 -0.154 0.000 0.984 375 G HN 0.560 nan 8.290 nan 0.000 0.586 376 E N 0.689 120.815 120.200 -0.124 0.000 2.265 376 E HA 0.307 4.658 4.350 0.002 0.000 0.272 376 E C 0.447 177.013 176.600 -0.057 0.000 1.067 376 E CA -0.056 56.296 56.400 -0.080 0.000 0.900 376 E CB 0.710 30.358 29.700 -0.086 0.000 1.017 376 E HN 0.387 nan 8.360 nan 0.000 0.431 377 R N 3.462 123.951 120.500 -0.019 0.000 2.370 377 R HA 0.296 4.638 4.340 0.002 0.000 0.309 377 R C 0.201 176.536 176.300 0.059 0.000 1.059 377 R CA 0.127 56.236 56.100 0.015 0.000 0.981 377 R CB 0.009 30.320 30.300 0.018 0.000 0.972 377 R HN 0.537 nan 8.270 nan 0.000 0.437 378 I N -0.832 119.795 120.570 0.095 0.000 2.994 378 I HA 0.549 4.720 4.170 0.002 0.000 0.306 378 I C -0.839 175.394 176.117 0.195 0.000 1.195 378 I CA -1.264 60.140 61.300 0.172 0.000 1.001 378 I CB 2.105 40.268 38.000 0.271 0.000 1.244 378 I HN 0.387 nan 8.210 nan 0.000 0.437 379 I N 3.757 124.458 120.570 0.219 0.000 2.404 379 I HA 0.495 4.666 4.170 0.002 0.000 0.293 379 I C -0.817 175.484 176.117 0.306 0.000 0.992 379 I CA -1.055 60.381 61.300 0.226 0.000 1.149 379 I CB 2.112 40.203 38.000 0.151 0.000 1.315 379 I HN 0.311 nan 8.210 nan 0.000 0.446 380 V N 5.862 125.999 119.914 0.372 0.000 2.378 380 V HA 0.802 4.923 4.120 0.002 0.000 0.288 380 V C -0.029 176.297 176.094 0.387 0.000 1.016 380 V CA -0.311 62.261 62.300 0.452 0.000 0.840 380 V CB 1.257 33.414 31.823 0.556 0.000 0.994 380 V HN 0.851 nan 8.190 nan 0.000 0.431 381 A N 3.542 126.472 122.820 0.182 0.000 2.566 381 A HA 1.084 5.405 4.320 0.002 0.000 0.292 381 A C -0.067 177.324 177.584 -0.323 0.000 1.112 381 A CA -0.080 51.839 52.037 -0.197 0.000 0.707 381 A CB 2.248 21.209 19.000 -0.065 0.000 1.302 381 A HN 1.531 nan 8.150 nan 0.000 0.409 382 G N -0.412 107.990 108.800 -0.662 0.000 2.321 382 G HA2 0.529 4.490 3.960 0.002 0.000 0.296 382 G HA3 0.529 4.490 3.960 0.002 0.000 0.296 382 G C -1.616 173.147 174.900 -0.228 0.000 1.287 382 G CA -0.700 44.242 45.100 -0.263 0.000 0.846 382 G HN 0.765 nan 8.290 nan 0.000 0.508 383 R N -0.922 119.496 120.500 -0.137 0.000 2.750 383 R HA 0.676 5.017 4.340 0.002 0.000 0.281 383 R C -1.240 175.010 176.300 -0.083 0.000 0.972 383 R CA -0.631 55.291 56.100 -0.297 0.000 0.912 383 R CB 2.371 32.343 30.300 -0.547 0.000 1.187 383 R HN 0.390 nan 8.270 nan 0.000 0.464 384 V N 5.051 124.933 119.914 -0.054 0.000 2.347 384 V HA 0.373 4.494 4.120 0.002 0.000 0.280 384 V C 0.071 176.130 176.094 -0.057 0.000 1.021 384 V CA -0.509 61.776 62.300 -0.025 0.000 0.847 384 V CB 1.177 33.020 31.823 0.033 0.000 0.990 384 V HN 0.582 nan 8.190 nan 0.000 0.444 385 V N 1.739 121.621 119.914 -0.053 0.000 3.126 385 V HA 0.872 4.993 4.120 0.002 0.000 0.314 385 V C -0.676 175.420 176.094 0.005 0.000 1.138 385 V CA -0.824 61.459 62.300 -0.030 0.000 1.034 385 V CB 2.301 34.095 31.823 -0.047 0.000 1.075 385 V HN 0.777 nan 8.190 nan 0.000 0.442 386 D N 0.160 120.584 120.400 0.040 0.000 2.487 386 D HA 0.299 4.940 4.640 0.002 0.000 0.262 386 D C 0.752 177.061 176.300 0.014 0.000 1.130 386 D CA -0.481 53.560 54.000 0.069 0.000 1.038 386 D CB 1.272 42.165 40.800 0.156 0.000 1.142 386 D HN 0.611 nan 8.370 nan 0.000 0.575 387 Q N -1.139 118.629 119.800 -0.052 0.000 2.234 387 Q HA -0.173 4.168 4.340 0.002 0.000 0.206 387 Q C 1.027 176.865 176.000 -0.270 0.000 0.980 387 Q CA 1.380 57.059 55.803 -0.207 0.000 0.869 387 Q CB -0.343 28.211 28.738 -0.307 0.000 0.912 387 Q HN 0.541 nan 8.270 nan 0.000 0.436 388 Y N -0.999 119.290 120.300 -0.018 0.000 2.546 388 Y HA 0.130 4.681 4.550 0.002 0.000 0.287 388 Y C 1.610 177.496 175.900 -0.022 0.000 1.158 388 Y CA 0.607 58.694 58.100 -0.022 0.000 1.307 388 Y CB 0.434 38.881 38.460 -0.021 0.000 1.036 388 Y HN 0.196 nan 8.280 nan 0.000 0.532 389 G N 0.522 109.372 108.800 0.083 0.000 2.141 389 G HA2 -0.299 3.662 3.960 0.002 0.000 0.231 389 G HA3 -0.299 3.662 3.960 0.002 0.000 0.231 389 G C 0.210 175.136 174.900 0.042 0.000 0.984 389 G CA 0.007 45.131 45.100 0.040 0.000 0.660 389 G HN 0.337 nan 8.290 nan 0.000 0.525 390 K N 1.045 121.488 120.400 0.070 0.000 2.234 390 K HA 0.522 4.843 4.320 0.002 0.000 0.282 390 K C -2.345 174.270 176.600 0.025 0.000 1.039 390 K CA -1.930 54.385 56.287 0.047 0.000 0.928 390 K CB 1.192 33.729 32.500 0.062 0.000 1.039 390 K HN 0.017 nan 8.250 nan 0.000 0.470 391 P HA -0.050 nan 4.420 nan 0.000 0.269 391 P C -1.192 176.112 177.300 0.006 0.000 1.215 391 P CA -0.358 62.728 63.100 -0.023 0.000 0.780 391 P CB 0.678 32.361 31.700 -0.028 0.000 0.898 392 V N 4.381 124.298 119.914 0.004 0.000 2.289 392 V HA 0.298 4.419 4.120 0.002 0.000 0.272 392 V C -2.022 174.091 176.094 0.032 0.000 1.026 392 V CA -1.647 60.674 62.300 0.035 0.000 0.807 392 V CB 1.135 32.987 31.823 0.048 0.000 1.044 392 V HN 0.569 nan 8.190 nan 0.000 0.443 393 P HA 0.328 nan 4.420 nan 0.000 0.282 393 P C -0.173 177.151 177.300 0.041 0.000 1.259 393 P CA -0.387 62.733 63.100 0.034 0.000 0.826 393 P CB 0.642 32.359 31.700 0.029 0.000 1.064 394 N N -2.353 116.369 118.700 0.036 0.000 2.725 394 N HA -0.142 4.599 4.740 0.002 0.000 0.251 394 N C -0.398 175.162 175.510 0.084 0.000 1.031 394 N CA 0.809 53.883 53.050 0.041 0.000 0.720 394 N CB -1.640 36.861 38.487 0.023 0.000 0.930 394 N HN 0.448 nan 8.380 nan 0.000 0.543 395 T N 0.267 114.877 114.554 0.093 0.000 2.888 395 T HA 0.565 4.916 4.350 0.002 0.000 0.284 395 T C -0.466 174.328 174.700 0.157 0.000 1.017 395 T CA -0.705 61.480 62.100 0.142 0.000 1.022 395 T CB 1.197 70.132 68.868 0.110 0.000 1.013 395 T HN 0.218 nan 8.240 nan 0.000 0.465 396 L N 5.259 126.616 121.223 0.223 0.000 2.290 396 L HA 0.601 4.942 4.340 0.002 0.000 0.284 396 L C -1.027 175.915 176.870 0.120 0.000 1.078 396 L CA 0.011 54.946 54.840 0.157 0.000 0.815 396 L CB 0.691 42.769 42.059 0.032 0.000 1.162 396 L HN 0.365 nan 8.230 nan 0.000 0.435 397 V N 5.131 125.123 119.914 0.131 0.000 2.409 397 V HA 0.514 4.635 4.120 0.002 0.000 0.291 397 V C -0.285 175.947 176.094 0.229 0.000 1.020 397 V CA -0.667 61.731 62.300 0.165 0.000 0.848 397 V CB 1.369 33.259 31.823 0.112 0.000 0.990 397 V HN 0.783 nan 8.190 nan 0.000 0.430 398 E N 4.574 124.858 120.200 0.140 0.000 2.256 398 E HA 0.853 5.204 4.350 0.002 0.000 0.267 398 E C -0.827 175.720 176.600 -0.089 0.000 0.892 398 E CA -0.861 55.596 56.400 0.094 0.000 0.775 398 E CB 2.507 32.277 29.700 0.117 0.000 1.207 398 E HN 0.750 nan 8.360 nan 0.000 0.420 399 M N 0.199 119.668 119.600 -0.217 0.000 2.569 399 M HA 0.746 5.227 4.480 0.002 0.000 0.279 399 M C -1.936 174.353 176.300 -0.018 0.000 1.253 399 M CA -0.733 54.285 55.300 -0.470 0.000 0.867 399 M CB 1.273 33.070 32.600 -1.338 0.000 1.727 399 M HN 0.565 nan 8.290 nan 0.000 0.467 400 W N 0.407 121.591 121.300 -0.194 0.000 3.213 400 W HA 0.839 5.501 4.660 0.003 0.000 0.318 400 W C -1.778 174.808 176.519 0.112 0.000 1.248 400 W CA -0.445 56.874 57.345 -0.043 0.000 1.187 400 W CB 0.849 30.306 29.460 -0.004 0.000 1.403 400 W HN 1.188 nan 8.180 nan 0.000 0.556 401 Q N 1.573 121.492 119.800 0.197 0.000 2.782 401 Q HA 0.796 5.137 4.340 0.002 0.000 0.308 401 Q C -1.267 174.631 176.000 -0.170 0.000 0.883 401 Q CA -1.201 54.631 55.803 0.048 0.000 0.755 401 Q CB 1.419 30.131 28.738 -0.044 0.000 1.454 401 Q HN 0.913 nan 8.270 nan 0.000 0.452 402 A N 0.868 123.327 122.820 -0.602 0.000 2.257 402 A HA 0.598 4.919 4.320 0.002 0.000 0.290 402 A C -0.195 177.280 177.584 -0.182 0.000 1.201 402 A CA 0.002 51.602 52.037 -0.728 0.000 0.863 402 A CB -0.005 18.501 19.000 -0.822 0.000 1.256 402 A HN 0.830 nan 8.150 nan 0.000 0.506 403 N N -1.179 117.417 118.700 -0.172 0.000 2.431 403 N HA 0.402 5.143 4.740 0.002 0.000 0.289 403 N C 0.837 176.160 175.510 -0.312 0.000 1.277 403 N CA 0.230 53.099 53.050 -0.301 0.000 0.972 403 N CB 0.026 38.412 38.487 -0.169 0.000 1.143 403 N HN 0.604 nan 8.380 nan 0.000 0.578 404 A N -1.581 121.036 122.820 -0.337 0.000 2.070 404 A HA 0.085 4.406 4.320 0.002 0.000 0.220 404 A C 1.705 179.219 177.584 -0.118 0.000 1.159 404 A CA 1.549 53.444 52.037 -0.237 0.000 0.656 404 A CB -1.354 17.513 19.000 -0.221 0.000 0.800 404 A HN 0.814 nan 8.150 nan 0.000 0.453 405 G N -2.486 106.274 108.800 -0.066 0.000 3.126 405 G HA2 0.401 4.362 3.960 0.002 0.000 0.224 405 G HA3 0.401 4.362 3.960 0.002 0.000 0.224 405 G C 0.991 176.000 174.900 0.182 0.000 1.142 405 G CA 0.428 45.551 45.100 0.038 0.000 0.759 405 G HN 1.560 nan 8.290 nan 0.000 0.550 406 G N -0.332 108.539 108.800 0.118 0.000 2.131 406 G HA2 -0.231 3.730 3.960 0.002 0.000 0.223 406 G HA3 -0.231 3.730 3.960 0.002 0.000 0.223 406 G C 0.246 175.190 174.900 0.073 0.000 0.990 406 G CA 0.138 45.355 45.100 0.195 0.000 0.671 406 G HN 0.664 nan 8.290 nan 0.000 0.521 407 R N -0.058 120.450 120.500 0.013 0.000 2.346 407 R HA 0.690 5.031 4.340 0.002 0.000 0.311 407 R C -0.470 175.780 176.300 -0.085 0.000 0.983 407 R CA -0.793 55.319 56.100 0.020 0.000 0.880 407 R CB 0.244 30.572 30.300 0.046 0.000 1.100 407 R HN 0.167 nan 8.270 nan 0.000 0.453 408 Y N 2.103 122.381 120.300 -0.037 0.000 2.352 408 Y HA 0.366 4.916 4.550 0.001 0.000 0.326 408 Y C 0.800 176.711 175.900 0.019 0.000 1.166 408 Y CA -0.462 57.632 58.100 -0.009 0.000 1.182 408 Y CB 1.361 39.797 38.460 -0.040 0.000 1.216 408 Y HN 0.404 nan 8.280 nan 0.000 0.474 409 R N 3.355 123.963 120.500 0.179 0.000 3.657 409 R HA 0.123 4.464 4.340 0.002 0.000 0.220 409 R C -1.348 175.030 176.300 0.130 0.000 1.548 409 R CA 0.069 56.214 56.100 0.075 0.000 1.465 409 R CB -0.573 29.676 30.300 -0.085 0.000 1.330 409 R HN 0.632 nan 8.270 nan 0.000 0.707 410 H N 1.171 120.268 119.070 0.044 0.000 2.954 410 H HA 0.157 4.714 4.556 0.002 0.000 0.361 410 H C -0.073 175.261 175.328 0.010 0.000 1.122 410 H CA -0.705 55.347 56.048 0.007 0.000 1.217 410 H CB 1.625 31.370 29.762 -0.029 0.000 1.776 410 H HN 0.125 nan 8.280 nan 0.000 0.533 411 K N 2.285 122.835 120.400 0.251 0.000 2.059 411 K HA -0.130 4.191 4.320 0.002 0.000 0.212 411 K C 1.401 178.135 176.600 0.223 0.000 1.050 411 K CA 1.928 58.328 56.287 0.188 0.000 0.927 411 K CB -0.171 32.383 32.500 0.091 0.000 0.714 411 K HN 0.601 nan 8.250 nan 0.000 0.447 412 N N 0.504 119.414 118.700 0.349 0.000 2.585 412 N HA -0.112 4.629 4.740 0.002 0.000 0.188 412 N C -0.300 175.209 175.510 -0.001 0.000 1.102 412 N CA 0.095 53.184 53.050 0.065 0.000 0.920 412 N CB 0.038 38.467 38.487 -0.096 0.000 0.963 412 N HN 0.163 nan 8.380 nan 0.000 0.447 413 D N 0.602 121.028 120.400 0.043 0.000 2.317 413 D HA 0.121 4.762 4.640 0.002 0.000 0.234 413 D C 0.045 176.397 176.300 0.086 0.000 1.112 413 D CA -0.334 53.696 54.000 0.050 0.000 0.840 413 D CB 0.568 41.412 40.800 0.074 0.000 1.078 413 D HN -0.070 nan 8.370 nan 0.000 0.486 414 R N 3.480 124.036 120.500 0.093 0.000 2.613 414 R HA 0.077 4.418 4.340 0.002 0.000 0.361 414 R C -0.117 176.269 176.300 0.143 0.000 1.072 414 R CA -0.717 55.439 56.100 0.093 0.000 1.089 414 R CB -1.152 29.190 30.300 0.071 0.000 1.343 414 R HN 0.421 nan 8.270 nan 0.000 0.571 415 Y N 2.520 122.835 120.300 0.026 0.000 2.578 415 Y HA -0.050 4.501 4.550 0.002 0.000 0.339 415 Y C 1.744 177.667 175.900 0.038 0.000 1.231 415 Y CA -0.624 57.497 58.100 0.035 0.000 1.461 415 Y CB 0.849 39.337 38.460 0.046 0.000 1.323 415 Y HN 0.130 nan 8.280 nan 0.000 0.590 416 L N 2.767 123.771 121.223 -0.364 0.000 2.362 416 L HA 0.209 4.550 4.340 0.002 0.000 0.219 416 L C 0.879 177.478 176.870 -0.452 0.000 1.134 416 L CA 0.768 55.397 54.840 -0.351 0.000 0.807 416 L CB -0.906 41.050 42.059 -0.172 0.000 0.927 416 L HN 0.626 nan 8.230 nan 0.000 0.447 417 A N 2.216 124.565 122.820 -0.785 0.000 2.440 417 A HA 0.482 4.803 4.320 0.002 0.000 0.251 417 A C -2.091 175.384 177.584 -0.182 0.000 1.089 417 A CA -1.187 50.615 52.037 -0.391 0.000 0.779 417 A CB -0.496 18.316 19.000 -0.313 0.000 1.022 417 A HN 0.229 nan 8.150 nan 0.000 0.492 418 P HA 0.242 nan 4.420 nan 0.000 0.272 418 P C -0.304 176.977 177.300 -0.032 0.000 1.230 418 P CA -0.205 62.862 63.100 -0.055 0.000 0.788 418 P CB 0.587 32.262 31.700 -0.042 0.000 0.949 419 L N 1.005 122.223 121.223 -0.009 0.000 2.466 419 L HA 0.226 4.567 4.340 0.002 0.000 0.257 419 L C 0.996 177.869 176.870 0.006 0.000 1.189 419 L CA 0.037 54.879 54.840 0.003 0.000 0.813 419 L CB 0.143 42.211 42.059 0.014 0.000 1.118 419 L HN 0.372 nan 8.230 nan 0.000 0.471 420 D N 2.159 122.568 120.400 0.015 0.000 2.414 420 D HA 0.204 4.845 4.640 0.002 0.000 0.232 420 D C -1.704 174.642 176.300 0.076 0.000 1.070 420 D CA -2.052 51.969 54.000 0.035 0.000 0.839 420 D CB 1.790 42.604 40.800 0.022 0.000 1.079 420 D HN 0.166 nan 8.370 nan 0.000 0.521 421 P HA -0.116 nan 4.420 nan 0.000 0.220 421 P C 0.022 177.506 177.300 0.306 0.000 1.144 421 P CA 0.958 64.170 63.100 0.187 0.000 0.800 421 P CB 0.292 32.069 31.700 0.128 0.000 0.772 422 N N -2.065 116.786 118.700 0.251 0.000 2.238 422 N HA 0.181 4.922 4.740 0.002 0.000 0.222 422 N C -0.678 175.051 175.510 0.364 0.000 1.133 422 N CA -0.312 52.932 53.050 0.324 0.000 0.854 422 N CB 0.081 38.682 38.487 0.190 0.000 1.041 422 N HN 0.046 nan 8.380 nan 0.000 0.510 423 F N -0.705 119.213 119.950 -0.053 0.000 2.561 423 F HA 0.557 5.085 4.527 0.002 0.000 0.313 423 F C 0.767 176.115 175.800 -0.752 0.000 1.126 423 F CA -0.905 56.950 58.000 -0.242 0.000 0.918 423 F CB 1.579 40.482 39.000 -0.161 0.000 1.199 423 F HN -0.097 nan 8.300 nan 0.000 0.444 424 G N 1.589 109.651 108.800 -1.230 0.000 2.727 424 G HA2 0.372 4.333 3.960 0.002 0.000 0.203 424 G HA3 0.372 4.333 3.960 0.002 0.000 0.203 424 G C 0.916 175.334 174.900 -0.804 0.000 1.117 424 G CA 0.232 44.696 45.100 -1.061 0.000 0.817 424 G HN 1.735 nan 8.290 nan 0.000 0.553 425 G N -0.902 107.189 108.800 -1.183 0.000 2.165 425 G HA2 -0.066 3.895 3.960 0.002 0.000 0.226 425 G HA3 -0.066 3.895 3.960 0.002 0.000 0.226 425 G C -0.223 174.548 174.900 -0.215 0.000 1.035 425 G CA 0.102 44.773 45.100 -0.716 0.000 0.744 425 G HN 1.002 nan 8.290 nan 0.000 0.501 426 V N -0.686 119.117 119.914 -0.184 0.000 2.735 426 V HA 0.985 5.106 4.120 0.002 0.000 0.310 426 V C 0.606 176.687 176.094 -0.022 0.000 1.061 426 V CA 0.013 62.293 62.300 -0.034 0.000 0.913 426 V CB 2.014 33.833 31.823 -0.007 0.000 1.005 426 V HN 1.241 nan 8.190 nan 0.000 0.428 427 G N 3.119 111.912 108.800 -0.012 0.000 2.692 427 G HA2 0.845 4.806 3.960 0.002 0.000 0.291 427 G HA3 0.845 4.806 3.960 0.002 0.000 0.291 427 G C -1.503 173.523 174.900 0.209 0.000 1.423 427 G CA -0.960 44.205 45.100 0.107 0.000 0.843 427 G HN 0.885 nan 8.290 nan 0.000 0.486 428 R N -1.758 119.027 120.500 0.474 0.000 2.643 428 R HA 0.775 5.116 4.340 0.002 0.000 0.269 428 R C -1.602 174.973 176.300 0.458 0.000 1.037 428 R CA -0.865 55.522 56.100 0.478 0.000 0.894 428 R CB 1.461 31.988 30.300 0.378 0.000 1.238 428 R HN 0.944 nan 8.270 nan 0.000 0.459 429 C N 2.731 122.177 119.300 0.243 0.000 2.891 429 C HA 0.578 5.039 4.460 0.002 0.000 0.342 429 C C -1.421 173.459 174.990 -0.184 0.000 1.126 429 C CA -0.722 58.208 59.018 -0.147 0.000 1.322 429 C CB 1.579 29.079 27.740 -0.400 0.000 1.763 429 C HN 0.912 nan 8.230 nan 0.000 0.491 430 L N 5.326 126.291 121.223 -0.430 0.000 2.289 430 L HA 0.631 4.972 4.340 0.002 0.000 0.285 430 L C 1.042 177.837 176.870 -0.125 0.000 1.049 430 L CA 0.658 55.350 54.840 -0.247 0.000 0.804 430 L CB 1.817 43.635 42.059 -0.401 0.000 1.195 430 L HN 0.939 nan 8.230 nan 0.000 0.428 431 T N 0.319 114.869 114.554 -0.007 0.000 2.900 431 T HA 0.268 4.619 4.350 0.002 0.000 0.307 431 T C 0.121 174.833 174.700 0.020 0.000 1.065 431 T CA -0.558 61.571 62.100 0.047 0.000 1.105 431 T CB 0.500 69.422 68.868 0.089 0.000 0.979 431 T HN 0.689 nan 8.240 nan 0.000 0.544 432 D N 1.281 121.711 120.400 0.049 0.000 2.425 432 D HA 0.180 4.821 4.640 0.002 0.000 0.274 432 D C 1.383 177.716 176.300 0.055 0.000 1.242 432 D CA -0.637 53.389 54.000 0.042 0.000 1.060 432 D CB -0.338 40.497 40.800 0.057 0.000 1.112 432 D HN 0.404 nan 8.370 nan 0.000 0.561 433 S N -1.237 114.496 115.700 0.055 0.000 2.419 433 S HA -0.110 4.361 4.470 0.002 0.000 0.233 433 S C 0.901 175.540 174.600 0.066 0.000 1.016 433 S CA 0.966 59.196 58.200 0.050 0.000 0.974 433 S CB -0.256 62.968 63.200 0.041 0.000 0.786 433 S HN 0.475 nan 8.310 nan 0.000 0.492 434 D N 0.118 120.589 120.400 0.119 0.000 2.340 434 D HA 0.238 4.879 4.640 0.002 0.000 0.217 434 D C 1.194 177.475 176.300 -0.031 0.000 1.081 434 D CA 0.415 54.493 54.000 0.130 0.000 0.842 434 D CB 0.477 41.477 40.800 0.334 0.000 0.934 434 D HN 0.475 nan 8.370 nan 0.000 0.511 435 G N 1.109 109.898 108.800 -0.019 0.000 2.136 435 G HA2 -0.295 3.666 3.960 0.002 0.000 0.242 435 G HA3 -0.295 3.666 3.960 0.002 0.000 0.242 435 G C -0.090 174.710 174.900 -0.166 0.000 0.989 435 G CA -0.107 44.935 45.100 -0.098 0.000 0.682 435 G HN 0.297 nan 8.290 nan 0.000 0.522 436 Y N -0.105 120.218 120.300 0.039 0.000 2.320 436 Y HA 0.613 5.164 4.550 0.001 0.000 0.324 436 Y C 0.670 176.596 175.900 0.045 0.000 1.190 436 Y CA -0.290 57.812 58.100 0.003 0.000 1.215 436 Y CB 0.869 39.293 38.460 -0.059 0.000 1.221 436 Y HN 0.435 nan 8.280 nan 0.000 0.486 437 Y N -1.075 119.303 120.300 0.130 0.000 2.609 437 Y HA 0.849 5.400 4.550 0.001 0.000 0.342 437 Y C -0.968 174.923 175.900 -0.015 0.000 1.058 437 Y CA -1.516 56.570 58.100 -0.024 0.000 1.055 437 Y CB 1.762 40.207 38.460 -0.025 0.000 1.292 437 Y HN 0.483 nan 8.280 nan 0.000 0.476 438 S N 0.913 116.537 115.700 -0.126 0.000 2.542 438 S HA 0.786 5.257 4.470 0.002 0.000 0.276 438 S C -1.952 172.561 174.600 -0.146 0.000 1.148 438 S CA -0.728 57.424 58.200 -0.080 0.000 0.886 438 S CB 1.052 64.238 63.200 -0.024 0.000 1.109 438 S HN 0.646 nan 8.310 nan 0.000 0.458 439 F N 0.835 120.984 119.950 0.331 0.000 2.603 439 F HA 0.739 5.267 4.527 0.001 0.000 0.317 439 F C 0.304 176.216 175.800 0.185 0.000 1.066 439 F CA -0.776 57.386 58.000 0.271 0.000 0.941 439 F CB 2.084 41.237 39.000 0.255 0.000 1.291 439 F HN 0.726 nan 8.300 nan 0.000 0.472 440 R N 1.170 121.860 120.500 0.315 0.000 2.513 440 R HA 0.701 5.042 4.340 0.002 0.000 0.301 440 R C -1.184 175.231 176.300 0.192 0.000 0.968 440 R CA 0.003 56.221 56.100 0.197 0.000 0.872 440 R CB 2.067 32.430 30.300 0.105 0.000 1.177 440 R HN 0.910 nan 8.270 nan 0.000 0.444 441 T N 3.167 117.833 114.554 0.187 0.000 2.630 441 T HA 0.498 4.849 4.350 0.002 0.000 0.300 441 T C -1.292 173.468 174.700 0.100 0.000 1.261 441 T CA -0.617 61.602 62.100 0.198 0.000 1.060 441 T CB 0.791 69.787 68.868 0.214 0.000 1.670 441 T HN 0.583 nan 8.240 nan 0.000 0.473 442 I N -0.102 120.471 120.570 0.005 0.000 2.646 442 I HA 0.694 4.865 4.170 0.002 0.000 0.299 442 I C -0.418 175.583 176.117 -0.193 0.000 1.036 442 I CA -1.176 60.032 61.300 -0.153 0.000 1.074 442 I CB 1.855 39.653 38.000 -0.337 0.000 1.258 442 I HN 0.540 nan 8.210 nan 0.000 0.430 443 K N 5.648 125.908 120.400 -0.235 0.000 2.416 443 K HA 0.351 4.672 4.320 0.002 0.000 0.283 443 K C -2.305 174.069 176.600 -0.376 0.000 1.037 443 K CA -1.327 54.721 56.287 -0.399 0.000 0.995 443 K CB 0.577 32.770 32.500 -0.511 0.000 0.938 443 K HN 0.448 nan 8.250 nan 0.000 0.475 444 P HA 0.134 nan 4.420 nan 0.000 0.276 444 P C -0.400 176.763 177.300 -0.227 0.000 1.244 444 P CA -0.458 62.479 63.100 -0.272 0.000 0.801 444 P CB 1.097 32.660 31.700 -0.228 0.000 1.006 445 G N 1.259 109.984 108.800 -0.126 0.000 2.462 445 G HA2 0.559 4.520 3.960 0.002 0.000 0.319 445 G HA3 0.559 4.520 3.960 0.002 0.000 0.319 445 G C -2.600 172.352 174.900 0.088 0.000 1.171 445 G CA -1.575 43.510 45.100 -0.026 0.000 0.920 445 G HN 0.332 nan 8.290 nan 0.000 0.499 446 P HA 0.307 nan 4.420 nan 0.000 0.273 446 P C -1.332 176.166 177.300 0.330 0.000 1.250 446 P CA -0.066 63.120 63.100 0.144 0.000 0.793 446 P CB 0.452 32.233 31.700 0.134 0.000 1.011 447 Y N -3.776 116.683 120.300 0.264 0.000 2.558 447 Y HA 0.623 5.174 4.550 0.002 0.000 0.333 447 Y C -3.191 172.619 175.900 -0.151 0.000 1.125 447 Y CA -3.132 54.975 58.100 0.012 0.000 1.039 447 Y CB 0.605 39.016 38.460 -0.082 0.000 1.331 447 Y HN 0.175 nan 8.280 nan 0.000 0.456 448 P HA 0.238 nan 4.420 nan 0.000 0.281 448 P C -1.153 176.069 177.300 -0.130 0.000 1.249 448 P CA 0.165 62.715 63.100 -0.917 0.000 0.810 448 P CB 1.352 32.092 31.700 -1.600 0.000 1.008 449 W N 1.772 122.848 121.300 -0.373 0.000 3.167 449 W HA 0.417 5.077 4.660 0.001 0.000 0.324 449 W C -1.079 175.357 176.519 -0.138 0.000 1.230 449 W CA -1.223 56.038 57.345 -0.140 0.000 1.184 449 W CB 0.590 30.049 29.460 -0.001 0.000 1.414 449 W HN 0.231 nan 8.180 nan 0.000 0.551 450 R N 3.034 123.447 120.500 -0.145 0.000 2.893 450 R HA 0.091 4.432 4.340 0.002 0.000 0.243 450 R C -0.131 175.930 176.300 -0.398 0.000 1.481 450 R CA 0.157 56.106 56.100 -0.251 0.000 1.250 450 R CB -0.018 30.223 30.300 -0.097 0.000 1.213 450 R HN 0.510 nan 8.270 nan 0.000 0.609 451 N N 0.723 118.987 118.700 -0.727 0.000 2.833 451 N HA 0.144 4.885 4.740 0.002 0.000 0.168 451 N C 0.548 175.803 175.510 -0.425 0.000 1.383 451 N CA 0.275 52.884 53.050 -0.735 0.000 1.103 451 N CB 0.191 37.803 38.487 -1.458 0.000 1.235 451 N HN 0.344 nan 8.380 nan 0.000 0.437 452 G N -0.349 108.203 108.800 -0.414 0.000 2.580 452 G HA2 0.308 4.269 3.960 0.002 0.000 0.278 452 G HA3 0.308 4.269 3.960 0.002 0.000 0.278 452 G C -1.789 172.976 174.900 -0.225 0.000 1.212 452 G CA -0.737 44.225 45.100 -0.229 0.000 0.939 452 G HN 0.342 nan 8.290 nan 0.000 0.513 453 P HA -0.026 nan 4.420 nan 0.000 0.222 453 P C 0.532 177.780 177.300 -0.087 0.000 1.147 453 P CA 1.020 64.059 63.100 -0.101 0.000 0.790 453 P CB 0.367 32.035 31.700 -0.053 0.000 0.780 454 N N -0.165 118.497 118.700 -0.064 0.000 2.672 454 N HA 0.090 4.832 4.740 0.002 0.000 0.295 454 N C -1.446 174.102 175.510 0.063 0.000 1.924 454 N CA -0.208 52.867 53.050 0.041 0.000 0.851 454 N CB -0.244 38.330 38.487 0.144 0.000 1.281 454 N HN -0.265 nan 8.380 nan 0.000 0.494 455 D N 0.274 120.570 120.400 -0.173 0.000 2.177 455 D HA 0.381 5.022 4.640 0.002 0.000 0.247 455 D C -0.686 175.536 176.300 -0.130 0.000 1.063 455 D CA 0.235 54.156 54.000 -0.132 0.000 0.867 455 D CB 0.708 41.223 40.800 -0.476 0.000 1.168 455 D HN 0.219 nan 8.370 nan 0.000 0.445 456 W N 1.879 123.284 121.300 0.175 0.000 2.957 456 W HA 0.346 5.007 4.660 0.002 0.000 0.336 456 W C 0.131 176.695 176.519 0.075 0.000 1.087 456 W CA -0.890 56.547 57.345 0.153 0.000 1.235 456 W CB 1.132 30.611 29.460 0.032 0.000 1.399 456 W HN -0.098 nan 8.180 nan 0.000 0.480 457 R N 2.813 123.320 120.500 0.012 0.000 2.441 457 R HA 0.369 4.710 4.340 0.002 0.000 0.284 457 R C -2.264 173.985 176.300 -0.084 0.000 1.070 457 R CA -2.316 53.617 56.100 -0.278 0.000 1.047 457 R CB -0.108 29.725 30.300 -0.778 0.000 1.016 457 R HN 0.104 nan 8.270 nan 0.000 0.477 458 P HA 0.088 nan 4.420 nan 0.000 0.274 458 P C -0.667 176.753 177.300 0.199 0.000 1.237 458 P CA -0.418 62.715 63.100 0.056 0.000 0.793 458 P CB 0.473 32.156 31.700 -0.029 0.000 0.977 459 A N 2.632 125.548 122.820 0.160 0.000 2.540 459 A HA 0.315 4.636 4.320 0.002 0.000 0.239 459 A C 0.411 178.197 177.584 0.337 0.000 1.061 459 A CA 0.610 52.725 52.037 0.130 0.000 0.758 459 A CB -0.778 18.215 19.000 -0.012 0.000 0.991 459 A HN 0.823 nan 8.150 nan 0.000 0.502 460 H N -0.394 118.756 119.070 0.132 0.000 3.042 460 H HA 0.629 5.186 4.556 0.002 0.000 0.346 460 H C -1.942 173.289 175.328 -0.161 0.000 1.294 460 H CA -1.113 54.874 56.048 -0.101 0.000 1.141 460 H CB 0.825 30.367 29.762 -0.367 0.000 1.872 460 H HN 0.456 nan 8.280 nan 0.000 0.541 461 I N 2.373 122.774 120.570 -0.282 0.000 2.465 461 I HA 0.203 4.374 4.170 0.002 0.000 0.291 461 I C -0.041 175.840 176.117 -0.393 0.000 1.014 461 I CA -0.707 60.427 61.300 -0.277 0.000 1.093 461 I CB 1.836 39.758 38.000 -0.130 0.000 1.267 461 I HN 0.450 nan 8.210 nan 0.000 0.431 462 H N 5.715 124.446 119.070 -0.565 0.000 2.610 462 H HA 0.370 4.927 4.556 0.002 0.000 0.336 462 H C -1.202 173.640 175.328 -0.811 0.000 1.087 462 H CA 0.175 55.679 56.048 -0.907 0.000 1.405 462 H CB 1.270 29.806 29.762 -2.042 0.000 1.460 462 H HN 0.294 nan 8.280 nan 0.000 0.538 463 F N 0.166 119.849 119.950 -0.444 0.000 2.540 463 F HA 0.429 4.958 4.527 0.003 0.000 0.317 463 F C 0.547 176.366 175.800 0.031 0.000 1.104 463 F CA -0.616 57.285 58.000 -0.164 0.000 0.913 463 F CB 2.407 41.370 39.000 -0.061 0.000 1.170 463 F HN 0.554 nan 8.300 nan 0.000 0.450 464 G N 3.332 112.314 108.800 0.303 0.000 2.590 464 G HA2 0.718 4.679 3.960 0.002 0.000 0.310 464 G HA3 0.718 4.679 3.960 0.002 0.000 0.310 464 G C -1.732 173.296 174.900 0.213 0.000 1.347 464 G CA -0.546 44.722 45.100 0.279 0.000 0.963 464 G HN 0.444 nan 8.290 nan 0.000 0.494 465 I N 1.699 122.374 120.570 0.174 0.000 2.478 465 I HA 0.234 4.405 4.170 0.002 0.000 0.287 465 I C 1.237 177.427 176.117 0.121 0.000 1.042 465 I CA -0.641 60.742 61.300 0.139 0.000 1.067 465 I CB 2.238 40.309 38.000 0.117 0.000 1.233 465 I HN 0.577 nan 8.210 nan 0.000 0.431 466 S N 4.379 120.162 115.700 0.139 0.000 2.338 466 S HA 0.316 4.787 4.470 0.002 0.000 0.218 466 S C 1.168 175.831 174.600 0.106 0.000 1.032 466 S CA 0.618 58.918 58.200 0.166 0.000 0.999 466 S CB -0.666 62.726 63.200 0.321 0.000 0.905 466 S HN 1.497 nan 8.310 nan 0.000 0.439 467 G N 1.565 110.426 108.800 0.102 0.000 2.725 467 G HA2 -0.124 3.837 3.960 0.002 0.000 0.220 467 G HA3 -0.124 3.837 3.960 0.002 0.000 0.220 467 G C -2.000 172.930 174.900 0.050 0.000 1.357 467 G CA -0.235 44.901 45.100 0.060 0.000 0.866 467 G HN 0.391 nan 8.290 nan 0.000 0.548 468 P HA 0.112 nan 4.420 nan 0.000 0.222 468 P C 0.970 178.267 177.300 -0.006 0.000 1.153 468 P CA 1.986 65.124 63.100 0.064 0.000 0.798 468 P CB 0.034 31.854 31.700 0.200 0.000 0.796 469 S N -1.336 114.268 115.700 -0.159 0.000 2.720 469 S HA 0.411 4.882 4.470 0.002 0.000 0.287 469 S C 1.008 175.503 174.600 -0.175 0.000 1.168 469 S CA -0.716 57.376 58.200 -0.180 0.000 0.832 469 S CB 0.522 63.524 63.200 -0.330 0.000 1.166 469 S HN 0.012 nan 8.310 nan 0.000 0.493 470 I N -1.469 119.030 120.570 -0.117 0.000 2.830 470 I HA 0.218 4.389 4.170 0.002 0.000 0.263 470 I C 2.074 178.118 176.117 -0.122 0.000 1.230 470 I CA 1.056 62.310 61.300 -0.077 0.000 1.480 470 I CB -0.597 37.383 38.000 -0.033 0.000 1.095 470 I HN 0.655 nan 8.210 nan 0.000 0.455 471 A N 1.714 124.400 122.820 -0.223 0.000 2.067 471 A HA -0.117 4.204 4.320 0.002 0.000 0.219 471 A C 2.380 179.799 177.584 -0.275 0.000 1.158 471 A CA 1.989 53.878 52.037 -0.247 0.000 0.661 471 A CB -1.044 17.787 19.000 -0.283 0.000 0.801 471 A HN 0.655 nan 8.150 nan 0.000 0.452 472 T N -2.847 111.505 114.554 -0.337 0.000 3.014 472 T HA 0.163 4.514 4.350 0.002 0.000 0.250 472 T C 0.817 175.475 174.700 -0.069 0.000 1.060 472 T CA 0.363 62.338 62.100 -0.209 0.000 1.040 472 T CB -0.335 68.382 68.868 -0.252 0.000 0.971 472 T HN 0.318 nan 8.240 nan 0.000 0.497 473 K N 1.587 121.956 120.400 -0.051 0.000 2.530 473 K HA 0.258 4.579 4.320 0.002 0.000 0.280 473 K C -0.811 175.811 176.600 0.037 0.000 1.004 473 K CA -0.122 56.175 56.287 0.017 0.000 1.071 473 K CB -0.077 32.441 32.500 0.030 0.000 0.876 473 K HN 0.344 nan 8.250 nan 0.000 0.487 474 L N 5.227 126.495 121.223 0.075 0.000 2.472 474 L HA 0.563 4.904 4.340 0.002 0.000 0.260 474 L C -1.591 175.362 176.870 0.138 0.000 0.963 474 L CA -0.524 54.375 54.840 0.099 0.000 0.829 474 L CB 1.745 43.869 42.059 0.108 0.000 1.348 474 L HN 0.770 nan 8.230 nan 0.000 0.408 475 I N 3.067 123.727 120.570 0.149 0.000 2.465 475 I HA 0.643 4.814 4.170 0.002 0.000 0.291 475 I C -0.226 175.985 176.117 0.157 0.000 1.014 475 I CA -0.236 61.179 61.300 0.191 0.000 1.093 475 I CB 2.136 40.278 38.000 0.236 0.000 1.267 475 I HN 0.676 nan 8.210 nan 0.000 0.431 476 T N 4.404 119.041 114.554 0.140 0.000 2.645 476 T HA 0.473 4.824 4.350 0.002 0.000 0.300 476 T C -1.795 172.870 174.700 -0.059 0.000 1.210 476 T CA -0.460 61.678 62.100 0.063 0.000 1.034 476 T CB 1.940 70.863 68.868 0.092 0.000 1.537 476 T HN 0.601 nan 8.240 nan 0.000 0.492 477 Q N 1.050 120.712 119.800 -0.229 0.000 2.331 477 Q HA 0.564 4.905 4.340 0.002 0.000 0.272 477 Q C -1.414 174.080 176.000 -0.843 0.000 1.062 477 Q CA -0.696 54.774 55.803 -0.555 0.000 0.806 477 Q CB 3.007 31.302 28.738 -0.737 0.000 1.312 477 Q HN 0.643 nan 8.270 nan 0.000 0.431 478 L N 2.118 122.755 121.223 -0.977 0.000 2.309 478 L HA 0.569 4.910 4.340 0.002 0.000 0.282 478 L C -1.634 174.518 176.870 -1.197 0.000 1.036 478 L CA -0.472 53.594 54.840 -1.290 0.000 0.806 478 L CB 0.593 41.790 42.059 -1.437 0.000 1.220 478 L HN 0.599 nan 8.230 nan 0.000 0.429 479 Y N 3.062 123.002 120.300 -0.599 0.000 2.587 479 Y HA 0.536 5.087 4.550 0.002 0.000 0.337 479 Y C -0.682 174.844 175.900 -0.622 0.000 1.065 479 Y CA -0.692 57.154 58.100 -0.422 0.000 1.126 479 Y CB 1.417 39.753 38.460 -0.206 0.000 1.279 479 Y HN 0.354 nan 8.280 nan 0.000 0.489 480 F N 0.282 120.210 119.950 -0.036 0.000 2.420 480 F HA 0.270 4.798 4.527 0.001 0.000 0.342 480 F C 0.482 176.297 175.800 0.024 0.000 1.113 480 F CA -1.255 56.673 58.000 -0.120 0.000 1.059 480 F CB 1.046 39.871 39.000 -0.291 0.000 1.128 480 F HN 0.450 nan 8.300 nan 0.000 0.475 481 E N 1.889 122.233 120.200 0.241 0.000 2.765 481 E HA 0.156 4.507 4.350 0.002 0.000 0.256 481 E C 1.269 177.973 176.600 0.174 0.000 0.935 481 E CA 1.247 57.772 56.400 0.208 0.000 0.954 481 E CB 0.087 29.948 29.700 0.268 0.000 0.908 481 E HN 0.938 nan 8.360 nan 0.000 0.500 482 G N 4.083 112.946 108.800 0.105 0.000 2.205 482 G HA2 -0.323 3.638 3.960 0.002 0.000 0.261 482 G HA3 -0.323 3.638 3.960 0.002 0.000 0.261 482 G C 0.122 175.052 174.900 0.051 0.000 0.980 482 G CA 0.188 45.331 45.100 0.071 0.000 0.632 482 G HN 0.748 nan 8.290 nan 0.000 0.533 483 D N 1.714 122.150 120.400 0.061 0.000 2.451 483 D HA 0.219 4.860 4.640 0.002 0.000 0.254 483 D C 0.007 176.304 176.300 -0.006 0.000 1.204 483 D CA -0.866 53.154 54.000 0.035 0.000 0.896 483 D CB 1.157 41.999 40.800 0.069 0.000 1.136 483 D HN 0.259 nan 8.370 nan 0.000 0.499 484 P HA -0.060 nan 4.420 nan 0.000 0.230 484 P C 1.621 178.894 177.300 -0.046 0.000 1.158 484 P CA 0.430 63.510 63.100 -0.034 0.000 0.769 484 P CB 0.337 32.015 31.700 -0.037 0.000 0.807 485 L N -1.144 120.051 121.223 -0.047 0.000 2.313 485 L HA -0.028 4.313 4.340 0.002 0.000 0.214 485 L C 2.522 179.339 176.870 -0.088 0.000 1.119 485 L CA 0.476 55.289 54.840 -0.046 0.000 0.809 485 L CB -0.593 41.454 42.059 -0.019 0.000 0.933 485 L HN -0.142 nan 8.230 nan 0.000 0.449 486 I N 0.765 121.258 120.570 -0.128 0.000 2.087 486 I HA -0.268 3.903 4.170 0.002 0.000 0.240 486 I C -0.383 175.615 176.117 -0.198 0.000 1.054 486 I CA 1.751 62.913 61.300 -0.230 0.000 1.311 486 I CB -1.439 36.425 38.000 -0.225 0.000 1.024 486 I HN 0.243 nan 8.210 nan 0.000 0.402 487 P HA -0.107 nan 4.420 nan 0.000 0.228 487 P C 1.382 178.637 177.300 -0.076 0.000 1.151 487 P CA 1.493 64.535 63.100 -0.097 0.000 0.770 487 P CB -0.078 31.582 31.700 -0.067 0.000 0.786 488 M N -2.328 117.233 119.600 -0.065 0.000 2.441 488 M HA 0.079 4.560 4.480 0.002 0.000 0.244 488 M C 0.679 176.971 176.300 -0.014 0.000 1.122 488 M CA -0.067 55.217 55.300 -0.027 0.000 1.041 488 M CB 0.090 32.689 32.600 -0.000 0.000 1.438 488 M HN -0.122 nan 8.290 nan 0.000 0.484 489 C N 2.825 122.089 119.300 -0.061 0.000 2.499 489 C HA 0.222 4.683 4.460 0.002 0.000 0.386 489 C C -1.116 173.849 174.990 -0.041 0.000 1.293 489 C CA -1.553 57.439 59.018 -0.044 0.000 1.884 489 C CB 0.471 28.115 27.740 -0.161 0.000 2.509 489 C HN 0.256 nan 8.230 nan 0.000 0.566 490 P HA -0.068 nan 4.420 nan 0.000 0.218 490 P C 1.421 178.700 177.300 -0.035 0.000 1.149 490 P CA 1.464 64.601 63.100 0.062 0.000 0.817 490 P CB 0.062 31.859 31.700 0.163 0.000 0.785 491 I N -1.150 119.312 120.570 -0.180 0.000 2.163 491 I HA -0.190 3.981 4.170 0.002 0.000 0.240 491 I C 2.221 178.210 176.117 -0.212 0.000 1.081 491 I CA 1.265 62.341 61.300 -0.374 0.000 1.353 491 I CB -0.837 36.795 38.000 -0.612 0.000 1.054 491 I HN -0.196 nan 8.210 nan 0.000 0.407 492 V N 1.065 120.837 119.914 -0.237 0.000 2.287 492 V HA -0.311 3.810 4.120 0.002 0.000 0.248 492 V C 2.247 178.247 176.094 -0.156 0.000 1.053 492 V CA 1.900 64.052 62.300 -0.247 0.000 1.027 492 V CB -0.740 30.824 31.823 -0.431 0.000 0.646 492 V HN 0.399 nan 8.190 nan 0.000 0.447 493 K N 0.803 121.131 120.400 -0.121 0.000 2.515 493 K HA -0.100 4.221 4.320 0.002 0.000 0.196 493 K C 2.194 178.771 176.600 -0.039 0.000 1.038 493 K CA 1.252 57.495 56.287 -0.074 0.000 0.967 493 K CB -0.263 32.208 32.500 -0.048 0.000 0.780 493 K HN 0.681 nan 8.250 nan 0.000 0.483 494 S N 0.779 116.464 115.700 -0.025 0.000 2.447 494 S HA -0.075 4.396 4.470 0.002 0.000 0.233 494 S C 0.903 175.499 174.600 -0.007 0.000 1.006 494 S CA 0.401 58.616 58.200 0.025 0.000 0.957 494 S CB -0.379 62.865 63.200 0.073 0.000 0.773 494 S HN 0.153 nan 8.310 nan 0.000 0.507 495 I N 2.040 122.576 120.570 -0.057 0.000 2.379 495 I HA 0.274 4.445 4.170 0.002 0.000 0.290 495 I C 1.444 177.491 176.117 -0.116 0.000 1.063 495 I CA -0.246 60.988 61.300 -0.111 0.000 1.351 495 I CB 1.139 39.032 38.000 -0.177 0.000 1.410 495 I HN 0.242 nan 8.210 nan 0.000 0.505 496 A N 5.526 128.287 122.820 -0.098 0.000 1.929 496 A HA -0.127 4.194 4.320 0.002 0.000 0.216 496 A C 1.125 178.648 177.584 -0.103 0.000 1.176 496 A CA 0.838 52.830 52.037 -0.075 0.000 0.628 496 A CB -0.363 18.619 19.000 -0.031 0.000 0.816 496 A HN 0.810 nan 8.150 nan 0.000 0.444 497 N N -0.029 118.566 118.700 -0.175 0.000 2.419 497 N HA 0.277 5.018 4.740 0.002 0.000 0.264 497 N C -2.116 173.258 175.510 -0.227 0.000 1.031 497 N CA -1.795 51.147 53.050 -0.180 0.000 0.951 497 N CB 1.410 39.778 38.487 -0.198 0.000 1.101 497 N HN -0.093 nan 8.380 nan 0.000 0.488 498 P HA -0.145 nan 4.420 nan 0.000 0.219 498 P C 0.360 177.590 177.300 -0.116 0.000 1.146 498 P CA 1.194 64.228 63.100 -0.111 0.000 0.808 498 P CB 0.282 31.947 31.700 -0.058 0.000 0.779 499 E N -0.648 119.489 120.200 -0.105 0.000 2.150 499 E HA -0.105 4.246 4.350 0.002 0.000 0.193 499 E C 2.095 178.598 176.600 -0.162 0.000 0.985 499 E CA 1.138 57.521 56.400 -0.029 0.000 0.814 499 E CB -0.497 29.294 29.700 0.152 0.000 0.752 499 E HN 0.143 nan 8.360 nan 0.000 0.466 500 A N 0.298 122.749 122.820 -0.615 0.000 1.929 500 A HA -0.111 4.210 4.320 0.002 0.000 0.216 500 A C 2.390 179.744 177.584 -0.384 0.000 1.176 500 A CA 0.902 52.367 52.037 -0.953 0.000 0.628 500 A CB -0.485 17.534 19.000 -1.635 0.000 0.816 500 A HN 0.132 nan 8.150 nan 0.000 0.444 501 V N 0.266 120.012 119.914 -0.280 0.000 2.332 501 V HA -0.296 3.825 4.120 0.002 0.000 0.248 501 V C 2.688 178.749 176.094 -0.055 0.000 1.055 501 V CA 2.076 64.289 62.300 -0.145 0.000 1.038 501 V CB -0.790 30.947 31.823 -0.144 0.000 0.651 501 V HN 0.545 nan 8.190 nan 0.000 0.450 502 Q N -0.363 119.413 119.800 -0.040 0.000 2.181 502 Q HA -0.267 4.074 4.340 0.002 0.000 0.205 502 Q C 2.240 178.275 176.000 0.059 0.000 0.980 502 Q CA 1.562 57.376 55.803 0.018 0.000 0.862 502 Q CB -0.381 28.374 28.738 0.028 0.000 0.905 502 Q HN 0.690 nan 8.270 nan 0.000 0.429 503 Q N -0.188 119.650 119.800 0.062 0.000 2.291 503 Q HA -0.043 4.298 4.340 0.002 0.000 0.206 503 Q C 1.602 177.695 176.000 0.156 0.000 0.976 503 Q CA 0.548 56.410 55.803 0.098 0.000 0.875 503 Q CB 0.152 28.967 28.738 0.127 0.000 0.927 503 Q HN 0.364 nan 8.270 nan 0.000 0.450 504 L N 0.219 121.536 121.223 0.156 0.000 2.592 504 L HA 0.197 4.538 4.340 0.002 0.000 0.227 504 L C 0.274 177.216 176.870 0.119 0.000 1.127 504 L CA -0.130 54.833 54.840 0.205 0.000 0.884 504 L CB 0.357 42.511 42.059 0.160 0.000 1.065 504 L HN 0.087 nan 8.230 nan 0.000 0.457 505 I N 1.075 121.722 120.570 0.129 0.000 2.297 505 I HA 0.261 4.432 4.170 0.002 0.000 0.291 505 I C 0.682 176.845 176.117 0.076 0.000 1.033 505 I CA -0.405 60.930 61.300 0.059 0.000 1.253 505 I CB 1.232 39.275 38.000 0.072 0.000 1.396 505 I HN -0.039 nan 8.210 nan 0.000 0.476 506 A N 8.103 130.885 122.820 -0.063 0.000 2.488 506 A HA 0.318 4.639 4.320 0.002 0.000 0.249 506 A C 0.093 177.817 177.584 0.233 0.000 1.083 506 A CA -0.300 51.777 52.037 0.065 0.000 0.768 506 A CB 0.196 19.086 19.000 -0.184 0.000 1.017 506 A HN 0.606 nan 8.150 nan 0.000 0.496 507 K N 2.073 122.624 120.400 0.250 0.000 2.130 507 K HA 0.338 4.659 4.320 0.002 0.000 0.268 507 K C -0.553 176.119 176.600 0.121 0.000 0.983 507 K CA -0.878 55.530 56.287 0.201 0.000 0.893 507 K CB 1.704 34.270 32.500 0.110 0.000 1.066 507 K HN 0.568 nan 8.250 nan 0.000 0.450 508 L N 2.197 123.395 121.223 -0.042 0.000 2.499 508 L HA -0.008 4.333 4.340 0.002 0.000 0.273 508 L C -0.211 176.527 176.870 -0.221 0.000 1.195 508 L CA 0.783 55.354 54.840 -0.449 0.000 0.882 508 L CB -0.017 41.874 42.059 -0.280 0.000 1.133 508 L HN 0.515 nan 8.230 nan 0.000 0.483 509 D N 5.072 125.326 120.400 -0.243 0.000 2.432 509 D HA 0.170 4.811 4.640 0.002 0.000 0.265 509 D C 0.838 177.081 176.300 -0.094 0.000 1.160 509 D CA -0.366 53.572 54.000 -0.103 0.000 0.911 509 D CB 0.698 41.472 40.800 -0.043 0.000 1.052 509 D HN 0.496 nan 8.370 nan 0.000 0.508 510 M N 1.369 120.921 119.600 -0.080 0.000 2.279 510 M HA -0.102 4.379 4.480 0.002 0.000 0.264 510 M C 1.223 177.500 176.300 -0.038 0.000 1.062 510 M CA 0.777 56.042 55.300 -0.059 0.000 1.099 510 M CB -0.630 31.942 32.600 -0.047 0.000 1.394 510 M HN 0.374 nan 8.290 nan 0.000 0.426 511 N N 0.517 119.198 118.700 -0.032 0.000 2.309 511 N HA -0.138 4.603 4.740 0.002 0.000 0.182 511 N C 1.088 176.584 175.510 -0.023 0.000 1.018 511 N CA 1.018 54.053 53.050 -0.024 0.000 0.876 511 N CB -0.368 38.107 38.487 -0.020 0.000 0.972 511 N HN 0.379 nan 8.380 nan 0.000 0.434 512 N N 0.249 118.936 118.700 -0.022 0.000 2.236 512 N HA 0.168 4.909 4.740 0.002 0.000 0.196 512 N C -0.179 175.328 175.510 -0.005 0.000 1.114 512 N CA -0.174 52.868 53.050 -0.014 0.000 0.859 512 N CB 0.340 38.824 38.487 -0.006 0.000 0.982 512 N HN 0.155 nan 8.380 nan 0.000 0.493 513 A N 0.221 123.034 122.820 -0.012 0.000 2.406 513 A HA 0.295 4.616 4.320 0.002 0.000 0.243 513 A C -0.048 177.537 177.584 0.001 0.000 1.082 513 A CA -0.168 51.867 52.037 -0.003 0.000 0.786 513 A CB 0.146 19.136 19.000 -0.018 0.000 1.029 513 A HN 0.215 nan 8.150 nan 0.000 0.495 514 N N 1.602 120.308 118.700 0.010 0.000 2.485 514 N HA 0.378 5.119 4.740 0.002 0.000 0.243 514 N C -2.812 172.702 175.510 0.006 0.000 0.987 514 N CA -1.429 51.627 53.050 0.010 0.000 0.940 514 N CB 0.835 39.333 38.487 0.017 0.000 1.122 514 N HN 0.276 nan 8.380 nan 0.000 0.509 515 P HA -0.040 nan 4.420 nan 0.000 0.264 515 P C 0.540 177.841 177.300 0.002 0.000 1.179 515 P CA 0.258 63.357 63.100 -0.001 0.000 0.763 515 P CB 0.393 32.092 31.700 -0.002 0.000 0.806 516 M N -0.585 119.016 119.600 0.001 0.000 2.763 516 M HA -0.270 4.211 4.480 0.002 0.000 0.178 516 M C 0.385 176.687 176.300 0.004 0.000 0.620 516 M CA 1.525 56.826 55.300 0.002 0.000 0.594 516 M CB -2.141 30.459 32.600 0.001 0.000 2.167 516 M HN 0.512 nan 8.290 nan 0.000 0.512 517 D N -0.456 119.948 120.400 0.007 0.000 3.118 517 D HA 0.230 4.872 4.640 0.002 0.000 0.222 517 D C 0.168 176.478 176.300 0.015 0.000 1.470 517 D CA 1.510 55.517 54.000 0.011 0.000 1.347 517 D CB 0.733 41.541 40.800 0.014 0.000 1.221 517 D HN 0.579 nan 8.370 nan 0.000 0.326 518 C N 0.766 120.079 119.300 0.021 0.000 3.086 518 C HA 0.798 5.259 4.460 0.002 0.000 0.311 518 C C -0.032 174.978 174.990 0.033 0.000 1.260 518 C CA -1.252 57.786 59.018 0.033 0.000 1.426 518 C CB 0.309 28.077 27.740 0.047 0.000 1.826 518 C HN 0.348 nan 8.230 nan 0.000 0.474 519 L N 1.846 123.096 121.223 0.046 0.000 2.488 519 L HA 0.804 5.146 4.340 0.002 0.000 0.249 519 L C 0.705 177.609 176.870 0.057 0.000 1.151 519 L CA -0.072 54.783 54.840 0.025 0.000 0.806 519 L CB 1.073 43.145 42.059 0.021 0.000 1.261 519 L HN 1.089 nan 8.230 nan 0.000 0.484 520 A N -0.084 122.725 122.820 -0.018 0.000 2.539 520 A HA 0.740 5.061 4.320 0.002 0.000 0.296 520 A C -1.938 175.578 177.584 -0.112 0.000 1.073 520 A CA -0.346 51.718 52.037 0.044 0.000 0.700 520 A CB 1.266 20.290 19.000 0.041 0.000 1.296 520 A HN 0.470 nan 8.150 nan 0.000 0.405 521 Y N -0.032 120.354 120.300 0.144 0.000 2.425 521 Y HA 0.681 5.232 4.550 0.001 0.000 0.344 521 Y C 0.230 176.212 175.900 0.137 0.000 0.969 521 Y CA -0.492 57.697 58.100 0.149 0.000 1.052 521 Y CB 2.206 40.782 38.460 0.195 0.000 1.215 521 Y HN 0.775 nan 8.280 nan 0.000 0.451 522 R N 2.824 123.468 120.500 0.240 0.000 2.294 522 R HA 0.542 4.883 4.340 0.002 0.000 0.319 522 R C -2.195 174.267 176.300 0.271 0.000 0.984 522 R CA -0.473 55.741 56.100 0.189 0.000 0.861 522 R CB 0.345 30.710 30.300 0.108 0.000 1.104 522 R HN 0.532 nan 8.270 nan 0.000 0.451 523 F N 4.472 124.464 119.950 0.070 0.000 2.659 523 F HA 0.421 4.948 4.527 0.001 0.000 0.342 523 F C -1.310 174.532 175.800 0.070 0.000 1.168 523 F CA -1.078 56.936 58.000 0.024 0.000 1.003 523 F CB 1.175 40.141 39.000 -0.058 0.000 1.267 523 F HN 0.545 nan 8.300 nan 0.000 0.463 524 D N 6.285 126.493 120.400 -0.320 0.000 2.193 524 D HA 0.491 5.132 4.640 0.002 0.000 0.249 524 D C -0.254 175.712 176.300 -0.557 0.000 1.034 524 D CA 0.130 53.956 54.000 -0.290 0.000 0.902 524 D CB 2.351 43.059 40.800 -0.155 0.000 1.182 524 D HN 0.423 nan 8.370 nan 0.000 0.436 525 I N 1.120 121.468 120.570 -0.371 0.000 2.465 525 I HA 0.255 4.426 4.170 0.002 0.000 0.291 525 I C -0.523 175.497 176.117 -0.163 0.000 1.014 525 I CA -0.977 60.115 61.300 -0.347 0.000 1.093 525 I CB 2.083 39.919 38.000 -0.273 0.000 1.267 525 I HN -0.093 nan 8.210 nan 0.000 0.431 526 V N 6.977 126.818 119.914 -0.122 0.000 2.384 526 V HA 0.463 4.584 4.120 0.002 0.000 0.287 526 V C 0.128 176.213 176.094 -0.016 0.000 1.020 526 V CA -0.519 61.744 62.300 -0.062 0.000 0.850 526 V CB 1.417 33.202 31.823 -0.064 0.000 0.987 526 V HN 0.492 nan 8.190 nan 0.000 0.436 527 L N 3.861 125.089 121.223 0.009 0.000 2.365 527 L HA 0.627 4.968 4.340 0.002 0.000 0.267 527 L C 0.624 177.532 176.870 0.064 0.000 1.033 527 L CA -1.079 53.787 54.840 0.044 0.000 0.802 527 L CB 1.158 43.248 42.059 0.050 0.000 1.267 527 L HN 0.537 nan 8.230 nan 0.000 0.457 528 R N 0.362 120.917 120.500 0.092 0.000 2.583 528 R HA 0.107 4.448 4.340 0.002 0.000 0.274 528 R C 0.298 176.739 176.300 0.235 0.000 0.998 528 R CA 0.003 56.185 56.100 0.137 0.000 1.081 528 R CB -0.057 30.345 30.300 0.169 0.000 0.940 528 R HN 0.802 nan 8.270 nan 0.000 0.413 529 G N 1.672 110.557 108.800 0.142 0.000 2.398 529 G HA2 0.004 3.965 3.960 0.002 0.000 0.246 529 G HA3 0.004 3.965 3.960 0.002 0.000 0.246 529 G C -0.630 174.464 174.900 0.323 0.000 1.289 529 G CA -0.340 44.876 45.100 0.192 0.000 0.869 529 G HN 0.554 nan 8.290 nan 0.000 0.543 530 Q N 0.752 120.707 119.800 0.257 0.000 2.293 530 Q HA 0.571 4.913 4.340 0.002 0.000 0.261 530 Q C 0.097 175.970 176.000 -0.213 0.000 0.960 530 Q CA -0.899 54.767 55.803 -0.228 0.000 0.882 530 Q CB 1.080 29.721 28.738 -0.161 0.000 1.275 530 Q HN 0.773 nan 8.270 nan 0.000 0.445 531 R N 0.059 120.356 120.500 -0.337 0.000 2.774 531 R HA 0.731 5.072 4.340 0.002 0.000 0.272 531 R C -1.224 174.885 176.300 -0.318 0.000 1.000 531 R CA -0.873 55.032 56.100 -0.325 0.000 0.906 531 R CB 0.760 30.905 30.300 -0.258 0.000 1.227 531 R HN 0.404 nan 8.270 nan 0.000 0.468 532 K N 0.561 120.798 120.400 -0.271 0.000 2.168 532 K HA 0.286 4.607 4.320 0.002 0.000 0.258 532 K C 0.262 176.695 176.600 -0.279 0.000 1.010 532 K CA 0.053 56.203 56.287 -0.228 0.000 0.929 532 K CB 0.198 32.594 32.500 -0.174 0.000 0.998 532 K HN 0.779 nan 8.250 nan 0.000 0.479 533 T N -0.335 114.086 114.554 -0.222 0.000 2.913 533 T HA 0.514 4.866 4.350 0.002 0.000 0.297 533 T C 0.001 174.585 174.700 -0.194 0.000 1.029 533 T CA -0.089 61.872 62.100 -0.232 0.000 1.104 533 T CB 0.191 68.986 68.868 -0.121 0.000 0.964 533 T HN 0.999 nan 8.240 nan 0.000 0.532 534 H N -0.838 118.189 119.070 -0.072 0.000 2.930 534 H HA 0.493 5.050 4.556 0.001 0.000 0.371 534 H C -0.368 174.963 175.328 0.004 0.000 1.169 534 H CA -2.603 53.344 56.048 -0.168 0.000 1.157 534 H CB -0.108 29.544 29.762 -0.184 0.000 1.789 534 H HN 0.592 nan 8.280 nan 0.000 0.547 535 F N -1.007 119.040 119.950 0.161 0.000 2.978 535 F HA -0.270 4.258 4.527 0.002 0.000 0.248 535 F C 0.553 176.399 175.800 0.077 0.000 0.994 535 F CA 1.159 59.205 58.000 0.076 0.000 0.849 535 F CB -1.735 37.273 39.000 0.013 0.000 0.737 535 F HN 0.708 nan 8.300 nan 0.000 0.800 536 E N 0.000 120.298 120.200 0.163 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.468 56.400 0.113 0.000 0.976 536 E CB 0.000 29.739 29.700 0.064 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440