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 3pck_1_P 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 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.168 122.650 122.820 -0.004 0.000 2.313 302 A HA 0.682 5.004 4.320 0.002 0.000 0.261 302 A C 0.032 177.619 177.584 0.006 0.000 1.090 302 A CA 0.723 52.761 52.037 0.001 0.000 0.807 302 A CB -0.074 18.926 19.000 -0.000 0.000 1.055 302 A HN 0.927 nan 8.150 nan 0.000 0.492 303 Q N -0.128 119.679 119.800 0.011 0.000 2.389 303 Q HA 0.509 4.851 4.340 0.002 0.000 0.277 303 Q C -0.948 175.062 176.000 0.017 0.000 1.082 303 Q CA -0.169 55.640 55.803 0.010 0.000 0.810 303 Q CB 1.140 29.879 28.738 0.002 0.000 1.374 303 Q HN 0.909 nan 8.270 nan 0.000 0.422 304 D N 0.700 121.109 120.400 0.015 0.000 2.498 304 D HA 0.142 4.783 4.640 0.002 0.000 0.229 304 D C 0.371 176.668 176.300 -0.005 0.000 1.188 304 D CA 0.599 54.610 54.000 0.018 0.000 1.028 304 D CB 0.020 40.831 40.800 0.018 0.000 1.087 304 D HN 0.614 nan 8.370 nan 0.000 0.510 305 N N 0.280 118.972 118.700 -0.013 0.000 2.171 305 N HA 0.124 4.865 4.740 0.002 0.000 0.212 305 N C -0.625 174.829 175.510 -0.093 0.000 1.184 305 N CA -0.546 52.476 53.050 -0.047 0.000 0.888 305 N CB 0.974 39.437 38.487 -0.040 0.000 1.038 305 N HN -0.010 nan 8.380 nan 0.000 0.517 306 S N -0.116 115.525 115.700 -0.098 0.000 2.570 306 S HA 0.589 5.061 4.470 0.002 0.000 0.286 306 S C -1.045 173.397 174.600 -0.262 0.000 1.099 306 S CA -0.838 57.216 58.200 -0.242 0.000 0.913 306 S CB 1.832 64.826 63.200 -0.343 0.000 1.085 306 S HN 0.052 nan 8.310 nan 0.000 0.480 307 R N 0.958 121.211 120.500 -0.412 0.000 2.740 307 R HA 0.579 4.921 4.340 0.002 0.000 0.282 307 R C -1.631 174.354 176.300 -0.524 0.000 0.969 307 R CA -0.497 55.434 56.100 -0.281 0.000 0.918 307 R CB 0.984 31.181 30.300 -0.170 0.000 1.175 307 R HN 0.524 nan 8.270 nan 0.000 0.464 308 F N 0.347 120.315 119.950 0.030 0.000 2.495 308 F HA 0.320 4.848 4.527 0.002 0.000 0.327 308 F C 0.619 176.445 175.800 0.044 0.000 1.103 308 F CA -1.068 56.961 58.000 0.049 0.000 0.949 308 F CB 1.491 40.515 39.000 0.040 0.000 1.142 308 F HN 0.015 nan 8.300 nan 0.000 0.457 309 V N 4.804 124.823 119.914 0.174 0.000 2.720 309 V HA -0.100 4.021 4.120 0.002 0.000 0.307 309 V C 0.689 176.845 176.094 0.104 0.000 1.071 309 V CA -0.182 62.174 62.300 0.093 0.000 1.199 309 V CB -0.224 31.599 31.823 0.000 0.000 0.900 309 V HN 0.361 nan 8.190 nan 0.000 0.494 310 I N 5.026 125.642 120.570 0.077 0.000 2.752 310 I HA 0.093 4.264 4.170 0.002 0.000 0.287 310 I C 1.068 177.229 176.117 0.074 0.000 1.188 310 I CA 0.383 61.728 61.300 0.075 0.000 1.427 310 I CB -0.200 37.836 38.000 0.060 0.000 1.365 310 I HN 0.638 nan 8.210 nan 0.000 0.585 311 R N 3.248 123.802 120.500 0.090 0.000 2.543 311 R HA 0.050 4.391 4.340 0.002 0.000 0.277 311 R C -0.153 176.234 176.300 0.144 0.000 1.074 311 R CA -0.468 55.712 56.100 0.135 0.000 1.076 311 R CB 0.436 30.811 30.300 0.125 0.000 0.993 311 R HN 0.462 nan 8.270 nan 0.000 0.459 312 D N 2.391 122.903 120.400 0.187 0.000 2.441 312 D HA 0.057 4.699 4.640 0.002 0.000 0.221 312 D C 0.439 176.921 176.300 0.304 0.000 1.156 312 D CA -0.149 53.957 54.000 0.177 0.000 0.896 312 D CB 0.573 41.425 40.800 0.086 0.000 1.028 312 D HN 0.347 nan 8.370 nan 0.000 0.509 313 R N 2.515 123.151 120.500 0.227 0.000 2.339 313 R HA 0.071 4.413 4.340 0.002 0.000 0.199 313 R C 0.918 177.329 176.300 0.185 0.000 1.018 313 R CA 0.204 56.431 56.100 0.213 0.000 1.036 313 R CB 0.276 30.655 30.300 0.133 0.000 0.899 313 R HN 0.345 nan 8.270 nan 0.000 0.473 314 N N -0.431 118.382 118.700 0.187 0.000 2.415 314 N HA -0.099 4.642 4.740 0.002 0.000 0.174 314 N C 1.015 176.648 175.510 0.206 0.000 1.048 314 N CA 0.467 53.613 53.050 0.160 0.000 0.895 314 N CB 0.143 38.706 38.487 0.126 0.000 1.036 314 N HN 0.379 nan 8.380 nan 0.000 0.449 315 W N 2.138 123.439 121.300 0.003 0.000 2.441 315 W HA -0.015 4.645 4.660 0.000 0.000 0.302 315 W C 0.413 176.859 176.519 -0.121 0.000 1.191 315 W CA 0.752 58.048 57.345 -0.081 0.000 1.327 315 W CB -0.131 29.241 29.460 -0.147 0.000 1.128 315 W HN 0.008 nan 8.180 nan 0.000 0.522 316 H N 1.317 120.468 119.070 0.134 0.000 2.679 316 H HA 0.097 4.655 4.556 0.003 0.000 0.369 316 H C -1.746 173.578 175.328 -0.007 0.000 1.178 316 H CA -0.843 55.220 56.048 0.025 0.000 1.419 316 H CB -0.021 29.794 29.762 0.089 0.000 1.458 316 H HN -0.110 nan 8.280 nan 0.000 0.605 317 P HA 0.019 nan 4.420 nan 0.000 0.272 317 P C 0.077 177.437 177.300 0.101 0.000 1.223 317 P CA -0.320 62.822 63.100 0.071 0.000 0.784 317 P CB 1.147 32.891 31.700 0.073 0.000 0.923 318 K N 0.962 121.409 120.400 0.078 0.000 2.117 318 K HA 0.345 4.666 4.320 0.002 0.000 0.240 318 K C 1.461 178.104 176.600 0.072 0.000 1.031 318 K CA -0.441 55.890 56.287 0.072 0.000 0.909 318 K CB 0.151 32.686 32.500 0.058 0.000 1.097 318 K HN 0.423 nan 8.250 nan 0.000 0.492 319 A N 0.679 123.532 122.820 0.055 0.000 1.854 319 A HA -0.053 4.268 4.320 0.002 0.000 0.214 319 A C 0.781 178.388 177.584 0.037 0.000 1.192 319 A CA 0.895 52.959 52.037 0.044 0.000 0.611 319 A CB -0.198 18.819 19.000 0.028 0.000 0.832 319 A HN 0.422 nan 8.150 nan 0.000 0.442 320 L N 1.924 123.167 121.223 0.032 0.000 2.259 320 L HA 0.461 4.802 4.340 0.002 0.000 0.288 320 L C -0.191 176.704 176.870 0.042 0.000 1.051 320 L CA 0.608 55.463 54.840 0.024 0.000 0.824 320 L CB 0.918 42.986 42.059 0.014 0.000 1.206 320 L HN 0.248 nan 8.230 nan 0.000 0.429 321 T N 2.595 117.185 114.554 0.060 0.000 3.209 321 T HA 0.388 4.740 4.350 0.002 0.000 0.366 321 T C -1.923 172.835 174.700 0.096 0.000 1.293 321 T CA -1.430 60.724 62.100 0.089 0.000 1.417 321 T CB 0.879 69.828 68.868 0.136 0.000 1.013 321 T HN 0.415 nan 8.240 nan 0.000 0.572 322 P HA -0.108 nan 4.420 nan 0.000 0.220 322 P C 0.818 178.155 177.300 0.061 0.000 1.144 322 P CA 1.040 64.165 63.100 0.041 0.000 0.800 322 P CB 0.195 31.906 31.700 0.019 0.000 0.772 323 D N -1.970 118.483 120.400 0.088 0.000 2.224 323 D HA -0.134 4.508 4.640 0.002 0.000 0.205 323 D C 0.568 176.974 176.300 0.177 0.000 0.965 323 D CA 0.790 54.845 54.000 0.091 0.000 0.852 323 D CB -0.590 40.252 40.800 0.070 0.000 0.947 323 D HN 0.229 nan 8.370 nan 0.000 0.494 324 Y N 2.914 123.252 120.300 0.063 0.000 2.714 324 Y HA 0.145 4.696 4.550 0.002 0.000 0.333 324 Y C 1.127 177.077 175.900 0.084 0.000 1.220 324 Y CA -1.068 57.109 58.100 0.128 0.000 1.513 324 Y CB -0.517 38.030 38.460 0.144 0.000 1.435 324 Y HN -0.228 nan 8.280 nan 0.000 0.489 325 K N 1.169 121.647 120.400 0.129 0.000 2.097 325 K HA -0.242 4.080 4.320 0.002 0.000 0.214 325 K C 1.622 178.143 176.600 -0.131 0.000 1.052 325 K CA 2.426 58.700 56.287 -0.022 0.000 0.932 325 K CB -0.206 32.277 32.500 -0.028 0.000 0.716 325 K HN 0.481 nan 8.250 nan 0.000 0.455 326 T N 0.785 115.198 114.554 -0.236 0.000 2.929 326 T HA -0.122 4.229 4.350 0.002 0.000 0.271 326 T C 2.010 176.509 174.700 -0.336 0.000 1.085 326 T CA 1.535 63.475 62.100 -0.267 0.000 1.125 326 T CB -0.242 68.504 68.868 -0.203 0.000 0.874 326 T HN 0.442 nan 8.240 nan 0.000 0.494 327 S N 0.961 116.363 115.700 -0.497 0.000 2.481 327 S HA 0.027 4.498 4.470 0.002 0.000 0.231 327 S C 1.986 176.501 174.600 -0.141 0.000 0.996 327 S CA 0.306 58.321 58.200 -0.309 0.000 0.942 327 S CB -0.688 62.348 63.200 -0.273 0.000 0.768 327 S HN 0.517 nan 8.310 nan 0.000 0.520 328 I N 1.811 122.311 120.570 -0.116 0.000 2.163 328 I HA -0.150 4.021 4.170 0.002 0.000 0.243 328 I C 2.876 178.963 176.117 -0.051 0.000 1.085 328 I CA 1.542 62.804 61.300 -0.062 0.000 1.347 328 I CB -0.459 37.512 38.000 -0.048 0.000 1.044 328 I HN 0.494 nan 8.210 nan 0.000 0.408 329 A N 0.157 122.941 122.820 -0.060 0.000 2.238 329 A HA 0.094 4.416 4.320 0.002 0.000 0.210 329 A C 1.705 179.263 177.584 -0.043 0.000 1.179 329 A CA 0.177 52.187 52.037 -0.044 0.000 0.827 329 A CB -0.139 18.838 19.000 -0.039 0.000 0.856 329 A HN 0.342 nan 8.150 nan 0.000 0.488 330 R N 0.587 121.052 120.500 -0.058 0.000 2.633 330 R HA 0.191 4.532 4.340 0.002 0.000 0.348 330 R C -0.509 175.769 176.300 -0.036 0.000 1.100 330 R CA 0.403 56.474 56.100 -0.048 0.000 1.068 330 R CB 0.336 30.601 30.300 -0.057 0.000 1.351 330 R HN 0.438 nan 8.270 nan 0.000 0.575 331 S N 0.287 115.969 115.700 -0.029 0.000 2.500 331 S HA 0.598 5.069 4.470 0.002 0.000 0.301 331 S C -2.582 172.013 174.600 -0.007 0.000 1.092 331 S CA -1.743 56.449 58.200 -0.014 0.000 1.030 331 S CB 2.109 65.302 63.200 -0.012 0.000 1.031 331 S HN -0.112 nan 8.310 nan 0.000 0.483 332 P HA 0.383 nan 4.420 nan 0.000 0.271 332 P C 0.243 177.545 177.300 0.003 0.000 1.218 332 P CA -0.606 62.495 63.100 0.001 0.000 0.780 332 P CB 0.562 32.265 31.700 0.004 0.000 0.901 333 R N 0.186 120.687 120.500 0.002 0.000 2.237 333 R HA 0.122 4.463 4.340 0.002 0.000 0.195 333 R C 0.697 177.001 176.300 0.006 0.000 0.956 333 R CA 0.560 56.663 56.100 0.004 0.000 1.029 333 R CB 0.062 30.363 30.300 0.002 0.000 0.972 333 R HN 0.580 nan 8.270 nan 0.000 0.493 334 Q N 0.288 120.092 119.800 0.007 0.000 2.221 334 Q HA 0.460 4.801 4.340 0.002 0.000 0.242 334 Q C -0.275 175.732 176.000 0.011 0.000 0.940 334 Q CA -0.397 55.411 55.803 0.008 0.000 0.896 334 Q CB 1.277 30.019 28.738 0.007 0.000 1.226 334 Q HN 0.046 nan 8.270 nan 0.000 0.463 335 A N 1.637 124.464 122.820 0.012 0.000 2.386 335 A HA 0.338 4.659 4.320 0.002 0.000 0.248 335 A C 0.144 177.737 177.584 0.015 0.000 1.082 335 A CA -0.434 51.612 52.037 0.015 0.000 0.789 335 A CB 0.106 19.116 19.000 0.016 0.000 1.025 335 A HN 0.665 nan 8.150 nan 0.000 0.490 336 L N 1.215 122.448 121.223 0.017 0.000 2.461 336 L HA 0.169 4.511 4.340 0.002 0.000 0.272 336 L C -0.233 176.647 176.870 0.017 0.000 1.197 336 L CA -0.329 54.520 54.840 0.016 0.000 0.836 336 L CB 0.508 42.577 42.059 0.018 0.000 1.105 336 L HN 0.392 nan 8.230 nan 0.000 0.477 337 V N 2.090 122.013 119.914 0.015 0.000 2.364 337 V HA 0.152 4.274 4.120 0.002 0.000 0.272 337 V C 0.261 176.366 176.094 0.018 0.000 1.036 337 V CA -0.385 61.925 62.300 0.016 0.000 0.880 337 V CB 1.342 33.173 31.823 0.014 0.000 0.991 337 V HN 0.812 nan 8.190 nan 0.000 0.460 338 S N 6.752 122.465 115.700 0.021 0.000 2.548 338 S HA 0.660 5.131 4.470 0.002 0.000 0.277 338 S C -0.129 174.485 174.600 0.024 0.000 1.315 338 S CA -0.360 57.855 58.200 0.025 0.000 1.050 338 S CB 0.696 63.913 63.200 0.028 0.000 0.918 338 S HN 0.731 nan 8.310 nan 0.000 0.497 339 I N 0.019 120.604 120.570 0.026 0.000 2.619 339 I HA 0.614 4.785 4.170 0.002 0.000 0.292 339 I C -2.584 173.553 176.117 0.033 0.000 1.100 339 I CA -2.555 58.761 61.300 0.027 0.000 1.043 339 I CB 1.759 39.772 38.000 0.023 0.000 1.239 339 I HN 0.369 nan 8.210 nan 0.000 0.420 340 P HA 0.161 nan 4.420 nan 0.000 0.269 340 P C -1.074 176.252 177.300 0.044 0.000 1.215 340 P CA -0.027 63.096 63.100 0.039 0.000 0.780 340 P CB 0.639 32.359 31.700 0.034 0.000 0.898 341 Q N 0.506 120.339 119.800 0.055 0.000 2.314 341 Q HA 0.406 4.747 4.340 0.002 0.000 0.258 341 Q C 0.413 176.445 176.000 0.054 0.000 0.954 341 Q CA -0.195 55.649 55.803 0.068 0.000 0.890 341 Q CB 0.869 29.671 28.738 0.107 0.000 1.210 341 Q HN 0.623 nan 8.270 nan 0.000 0.410 342 S N 1.094 116.825 115.700 0.052 0.000 2.740 342 S HA 0.397 4.869 4.470 0.002 0.000 0.300 342 S C 0.668 175.297 174.600 0.047 0.000 1.147 342 S CA -0.931 57.293 58.200 0.040 0.000 0.871 342 S CB 0.619 63.837 63.200 0.029 0.000 1.173 342 S HN 0.769 nan 8.310 nan 0.000 0.510 343 I N 1.198 121.790 120.570 0.037 0.000 2.423 343 I HA -0.175 3.996 4.170 0.002 0.000 0.254 343 I C 1.971 178.107 176.117 0.032 0.000 1.151 343 I CA 1.389 62.711 61.300 0.036 0.000 1.421 343 I CB -0.406 37.608 38.000 0.022 0.000 1.079 343 I HN 0.763 nan 8.210 nan 0.000 0.431 344 S N 0.622 116.337 115.700 0.025 0.000 2.382 344 S HA -0.196 4.276 4.470 0.002 0.000 0.228 344 S C 1.589 176.198 174.600 0.016 0.000 1.027 344 S CA 1.652 59.862 58.200 0.017 0.000 0.991 344 S CB -0.100 63.108 63.200 0.014 0.000 0.823 344 S HN 0.528 nan 8.310 nan 0.000 0.469 345 E N 0.023 120.240 120.200 0.028 0.000 2.364 345 E HA 0.047 4.398 4.350 0.002 0.000 0.196 345 E C 1.958 178.577 176.600 0.032 0.000 0.990 345 E CA 0.890 57.303 56.400 0.021 0.000 0.886 345 E CB -0.120 29.599 29.700 0.033 0.000 0.866 345 E HN 0.590 nan 8.360 nan 0.000 0.493 346 T N -1.747 112.870 114.554 0.104 0.000 3.107 346 T HA 0.101 4.452 4.350 0.002 0.000 0.249 346 T C 0.788 175.607 174.700 0.197 0.000 1.096 346 T CA 0.174 62.422 62.100 0.248 0.000 1.012 346 T CB -0.348 68.698 68.868 0.297 0.000 0.977 346 T HN 0.115 nan 8.240 nan 0.000 0.527 347 T N -1.907 112.689 114.554 0.071 0.000 2.940 347 T HA 0.813 5.165 4.350 0.002 0.000 0.288 347 T C -0.027 174.665 174.700 -0.014 0.000 1.045 347 T CA -0.496 61.627 62.100 0.039 0.000 1.018 347 T CB 1.954 70.837 68.868 0.025 0.000 1.151 347 T HN 0.547 nan 8.240 nan 0.000 0.529 348 G N 0.509 109.292 108.800 -0.028 0.000 2.506 348 G HA2 0.625 4.586 3.960 0.002 0.000 0.292 348 G HA3 0.625 4.586 3.960 0.002 0.000 0.292 348 G C -3.136 171.695 174.900 -0.114 0.000 1.425 348 G CA -1.097 43.969 45.100 -0.057 0.000 0.788 348 G HN 0.798 nan 8.290 nan 0.000 0.490 349 P HA 0.208 nan 4.420 nan 0.000 0.271 349 P C -1.055 175.902 177.300 -0.573 0.000 1.218 349 P CA -0.346 62.485 63.100 -0.447 0.000 0.780 349 P CB 1.139 32.446 31.700 -0.656 0.000 0.901 350 N N 1.922 120.299 118.700 -0.538 0.000 2.417 350 N HA 0.177 4.919 4.740 0.002 0.000 0.274 350 N C -0.700 174.556 175.510 -0.423 0.000 0.987 350 N CA -0.520 52.320 53.050 -0.349 0.000 0.912 350 N CB 0.431 38.823 38.487 -0.157 0.000 1.177 350 N HN 0.153 nan 8.380 nan 0.000 0.490 351 F N 1.494 121.466 119.950 0.035 0.000 2.645 351 F HA 0.255 4.783 4.527 0.002 0.000 0.300 351 F C 2.058 177.901 175.800 0.072 0.000 1.115 351 F CA -0.338 57.701 58.000 0.065 0.000 1.355 351 F CB 0.185 39.265 39.000 0.134 0.000 1.026 351 F HN 0.418 nan 8.300 nan 0.000 0.536 352 S N -0.544 115.180 115.700 0.041 0.000 2.402 352 S HA -0.239 4.232 4.470 0.002 0.000 0.233 352 S C 1.343 175.839 174.600 -0.173 0.000 1.030 352 S CA 1.570 59.710 58.200 -0.100 0.000 1.003 352 S CB -0.475 62.512 63.200 -0.355 0.000 0.813 352 S HN 0.588 nan 8.310 nan 0.000 0.477 353 H N -0.761 118.384 119.070 0.125 0.000 2.529 353 H HA 0.338 4.895 4.556 0.002 0.000 0.277 353 H C 0.007 175.342 175.328 0.012 0.000 1.004 353 H CA -0.621 55.467 56.048 0.068 0.000 1.167 353 H CB 0.157 29.937 29.762 0.030 0.000 1.445 353 H HN 0.152 nan 8.280 nan 0.000 0.554 354 L N 1.512 122.756 121.223 0.036 0.000 2.456 354 L HA 0.220 4.561 4.340 0.002 0.000 0.272 354 L C 0.925 177.548 176.870 -0.410 0.000 1.189 354 L CA 0.081 54.764 54.840 -0.261 0.000 0.846 354 L CB 0.620 42.374 42.059 -0.508 0.000 1.111 354 L HN 0.187 nan 8.230 nan 0.000 0.475 355 G N 4.686 113.292 108.800 -0.322 0.000 2.530 355 G HA2 0.331 4.292 3.960 0.002 0.000 0.313 355 G HA3 0.331 4.292 3.960 0.002 0.000 0.313 355 G C -0.696 174.050 174.900 -0.256 0.000 0.971 355 G CA -0.376 44.617 45.100 -0.178 0.000 1.237 355 G HN 0.401 nan 8.290 nan 0.000 0.446 356 F N 1.738 121.701 119.950 0.022 0.000 2.396 356 F HA 0.453 4.982 4.527 0.002 0.000 0.343 356 F C 1.315 177.113 175.800 -0.002 0.000 1.104 356 F CA -0.371 57.636 58.000 0.011 0.000 1.161 356 F CB 1.419 40.420 39.000 0.001 0.000 1.146 356 F HN 0.482 nan 8.300 nan 0.000 0.522 357 G N 1.049 109.957 108.800 0.181 0.000 2.527 357 G HA2 0.362 4.324 3.960 0.002 0.000 0.248 357 G HA3 0.362 4.324 3.960 0.002 0.000 0.248 357 G C 0.811 175.745 174.900 0.057 0.000 1.231 357 G CA -0.132 45.016 45.100 0.080 0.000 0.838 357 G HN 0.936 nan 8.290 nan 0.000 0.570 358 A N 0.840 123.599 122.820 -0.101 0.000 1.978 358 A HA -0.091 4.230 4.320 0.002 0.000 0.220 358 A C 1.446 178.934 177.584 -0.160 0.000 1.170 358 A CA 1.370 53.272 52.037 -0.226 0.000 0.636 358 A CB -0.324 18.381 19.000 -0.492 0.000 0.810 358 A HN 0.680 nan 8.150 nan 0.000 0.448 359 H N -1.183 118.013 119.070 0.211 0.000 2.467 359 H HA 0.179 4.737 4.556 0.002 0.000 0.275 359 H C 0.076 175.549 175.328 0.243 0.000 1.131 359 H CA -0.231 55.938 56.048 0.202 0.000 0.989 359 H CB -0.033 29.783 29.762 0.091 0.000 1.696 359 H HN 0.372 nan 8.280 nan 0.000 0.574 360 D N 0.513 121.144 120.400 0.384 0.000 2.182 360 D HA -0.140 4.501 4.640 0.002 0.000 0.201 360 D C 1.847 178.391 176.300 0.407 0.000 0.986 360 D CA 1.309 55.512 54.000 0.338 0.000 0.847 360 D CB -0.021 40.977 40.800 0.329 0.000 0.942 360 D HN 0.782 nan 8.370 nan 0.000 0.467 361 H N -2.623 116.575 119.070 0.213 0.000 2.551 361 H HA 0.228 4.785 4.556 0.002 0.000 0.271 361 H C -0.221 175.303 175.328 0.327 0.000 0.984 361 H CA -0.355 55.868 56.048 0.292 0.000 1.164 361 H CB 0.368 30.122 29.762 -0.014 0.000 1.437 361 H HN -0.197 nan 8.280 nan 0.000 0.550 362 D N 1.221 121.537 120.400 -0.140 0.000 2.477 362 D HA 0.078 4.719 4.640 0.002 0.000 0.239 362 D C 0.462 176.788 176.300 0.043 0.000 1.102 362 D CA -0.617 53.304 54.000 -0.131 0.000 0.901 362 D CB 1.000 41.629 40.800 -0.285 0.000 1.026 362 D HN 0.224 nan 8.370 nan 0.000 0.515 363 L N 3.103 124.387 121.223 0.102 0.000 2.549 363 L HA -0.049 4.292 4.340 0.002 0.000 0.229 363 L C 1.963 178.940 176.870 0.178 0.000 1.158 363 L CA 0.547 55.450 54.840 0.105 0.000 0.842 363 L CB -0.307 41.822 42.059 0.117 0.000 0.952 363 L HN 0.422 nan 8.230 nan 0.000 0.452 364 L N -1.405 119.901 121.223 0.138 0.000 2.179 364 L HA -0.039 4.303 4.340 0.002 0.000 0.208 364 L C 1.942 178.857 176.870 0.074 0.000 1.096 364 L CA 1.613 56.527 54.840 0.123 0.000 0.779 364 L CB -0.257 41.844 42.059 0.070 0.000 0.922 364 L HN 0.206 nan 8.230 nan 0.000 0.443 365 L N -1.028 120.202 121.223 0.012 0.000 2.609 365 L HA 0.111 4.452 4.340 0.002 0.000 0.230 365 L C 1.663 178.546 176.870 0.022 0.000 1.064 365 L CA 0.277 55.085 54.840 -0.053 0.000 0.873 365 L CB -0.383 41.492 42.059 -0.308 0.000 1.139 365 L HN 0.313 nan 8.230 nan 0.000 0.490 366 N N 0.623 119.378 118.700 0.092 0.000 2.550 366 N HA -0.143 4.599 4.740 0.002 0.000 0.186 366 N C 0.390 175.989 175.510 0.149 0.000 1.110 366 N CA 0.491 53.626 53.050 0.142 0.000 0.912 366 N CB -0.131 38.453 38.487 0.162 0.000 0.968 366 N HN 0.206 nan 8.380 nan 0.000 0.448 372 L N 1.535 122.791 121.223 0.054 0.000 2.325 372 L HA 0.609 4.950 4.340 0.002 0.000 0.279 372 L C -1.825 175.082 176.870 0.062 0.000 1.054 372 L CA -2.080 52.794 54.840 0.056 0.000 0.804 372 L CB 1.175 43.252 42.059 0.031 0.000 1.200 372 L HN 0.294 nan 8.230 nan 0.000 0.436 373 P HA 0.240 nan 4.420 nan 0.000 0.272 373 P C -0.619 176.661 177.300 -0.033 0.000 1.223 373 P CA -0.116 63.014 63.100 0.050 0.000 0.784 373 P CB 0.537 32.282 31.700 0.074 0.000 0.923 374 I N 1.006 121.532 120.570 -0.073 0.000 2.353 374 I HA 0.655 4.826 4.170 0.002 0.000 0.293 374 I C 0.982 177.009 176.117 -0.150 0.000 0.992 374 I CA 0.462 61.711 61.300 -0.085 0.000 1.268 374 I CB 0.910 38.874 38.000 -0.060 0.000 1.387 374 I HN 0.582 nan 8.210 nan 0.000 0.478 375 G N 4.433 113.157 108.800 -0.128 0.000 2.368 375 G HA2 0.031 3.993 3.960 0.002 0.000 0.302 375 G HA3 0.031 3.993 3.960 0.002 0.000 0.302 375 G C -1.483 173.347 174.900 -0.117 0.000 1.329 375 G CA -0.993 44.013 45.100 -0.156 0.000 0.935 375 G HN 0.530 nan 8.290 nan 0.000 0.590 376 E N 0.726 120.852 120.200 -0.124 0.000 2.217 376 E HA 0.313 4.665 4.350 0.002 0.000 0.279 376 E C 0.312 176.877 176.600 -0.058 0.000 1.068 376 E CA -0.079 56.273 56.400 -0.081 0.000 0.882 376 E CB 0.715 30.362 29.700 -0.087 0.000 1.039 376 E HN 0.358 nan 8.360 nan 0.000 0.418 377 R N 3.673 124.161 120.500 -0.021 0.000 2.316 377 R HA 0.320 4.661 4.340 0.002 0.000 0.314 377 R C 0.192 176.525 176.300 0.055 0.000 1.069 377 R CA 0.084 56.191 56.100 0.011 0.000 0.959 377 R CB -0.052 30.257 30.300 0.015 0.000 0.987 377 R HN 0.528 nan 8.270 nan 0.000 0.446 378 I N -0.908 119.716 120.570 0.089 0.000 2.994 378 I HA 0.539 4.710 4.170 0.002 0.000 0.306 378 I C -0.772 175.457 176.117 0.187 0.000 1.195 378 I CA -1.303 60.097 61.300 0.166 0.000 1.001 378 I CB 2.098 40.252 38.000 0.257 0.000 1.244 378 I HN 0.388 nan 8.210 nan 0.000 0.437 379 I N 3.943 124.638 120.570 0.208 0.000 2.377 379 I HA 0.456 4.628 4.170 0.002 0.000 0.293 379 I C -0.745 175.547 176.117 0.292 0.000 0.987 379 I CA -1.055 60.374 61.300 0.214 0.000 1.185 379 I CB 2.054 40.139 38.000 0.142 0.000 1.341 379 I HN 0.304 nan 8.210 nan 0.000 0.455 380 V N 6.115 126.239 119.914 0.351 0.000 2.326 380 V HA 0.714 4.835 4.120 0.002 0.000 0.281 380 V C 0.077 176.398 176.094 0.378 0.000 1.015 380 V CA -0.308 62.247 62.300 0.425 0.000 0.823 380 V CB 1.133 33.263 31.823 0.512 0.000 1.009 380 V HN 0.844 nan 8.190 nan 0.000 0.436 381 A N 3.636 126.552 122.820 0.160 0.000 2.479 381 A HA 1.084 5.405 4.320 0.002 0.000 0.296 381 A C 0.060 177.478 177.584 -0.278 0.000 1.121 381 A CA -0.060 51.861 52.037 -0.194 0.000 0.743 381 A CB 2.253 21.195 19.000 -0.097 0.000 1.323 381 A HN 1.339 nan 8.150 nan 0.000 0.415 382 G N -0.345 108.070 108.800 -0.642 0.000 2.341 382 G HA2 0.551 4.512 3.960 0.002 0.000 0.299 382 G HA3 0.551 4.512 3.960 0.002 0.000 0.299 382 G C -1.590 173.173 174.900 -0.228 0.000 1.274 382 G CA -0.648 44.299 45.100 -0.255 0.000 0.853 382 G HN 0.792 nan 8.290 nan 0.000 0.493 383 R N -0.763 119.683 120.500 -0.091 0.000 2.673 383 R HA 0.647 4.988 4.340 0.002 0.000 0.281 383 R C -1.439 174.820 176.300 -0.069 0.000 0.991 383 R CA -0.573 55.377 56.100 -0.251 0.000 0.896 383 R CB 2.405 32.363 30.300 -0.571 0.000 1.201 383 R HN 0.417 nan 8.270 nan 0.000 0.457 384 V N 5.003 124.891 119.914 -0.042 0.000 2.394 384 V HA 0.457 4.579 4.120 0.002 0.000 0.282 384 V C 0.030 176.093 176.094 -0.052 0.000 1.031 384 V CA -0.472 61.819 62.300 -0.015 0.000 0.881 384 V CB 1.256 33.101 31.823 0.038 0.000 0.982 384 V HN 0.591 nan 8.190 nan 0.000 0.451 385 V N 1.514 121.402 119.914 -0.043 0.000 3.160 385 V HA 0.841 4.962 4.120 0.002 0.000 0.310 385 V C -0.913 175.185 176.094 0.005 0.000 1.181 385 V CA -0.882 61.404 62.300 -0.024 0.000 1.047 385 V CB 2.335 34.132 31.823 -0.042 0.000 1.068 385 V HN 0.784 nan 8.190 nan 0.000 0.441 386 D N 0.561 120.984 120.400 0.037 0.000 2.437 386 D HA 0.302 4.943 4.640 0.002 0.000 0.259 386 D C 0.758 177.056 176.300 -0.004 0.000 1.118 386 D CA -0.410 53.624 54.000 0.057 0.000 1.017 386 D CB 1.321 42.205 40.800 0.140 0.000 1.120 386 D HN 0.658 nan 8.370 nan 0.000 0.541 387 Q N -0.925 118.823 119.800 -0.086 0.000 2.297 387 Q HA -0.169 4.172 4.340 0.002 0.000 0.208 387 Q C 0.983 176.821 176.000 -0.270 0.000 0.981 387 Q CA 1.289 56.961 55.803 -0.220 0.000 0.876 387 Q CB -0.401 28.149 28.738 -0.313 0.000 0.921 387 Q HN 0.528 nan 8.270 nan 0.000 0.446 388 Y N -0.471 119.821 120.300 -0.012 0.000 2.546 388 Y HA 0.138 4.690 4.550 0.003 0.000 0.287 388 Y C 1.662 177.552 175.900 -0.017 0.000 1.158 388 Y CA 0.642 58.732 58.100 -0.016 0.000 1.307 388 Y CB 0.314 38.765 38.460 -0.016 0.000 1.036 388 Y HN 0.215 nan 8.280 nan 0.000 0.532 389 G N 0.521 109.371 108.800 0.082 0.000 2.132 389 G HA2 -0.306 3.656 3.960 0.002 0.000 0.234 389 G HA3 -0.306 3.656 3.960 0.002 0.000 0.234 389 G C 0.247 175.175 174.900 0.047 0.000 0.989 389 G CA 0.092 45.217 45.100 0.042 0.000 0.676 389 G HN 0.338 nan 8.290 nan 0.000 0.522 390 K N 1.192 121.637 120.400 0.076 0.000 2.234 390 K HA 0.503 4.824 4.320 0.002 0.000 0.282 390 K C -2.191 174.427 176.600 0.029 0.000 1.039 390 K CA -1.967 54.353 56.287 0.054 0.000 0.928 390 K CB 1.363 33.909 32.500 0.076 0.000 1.039 390 K HN 0.032 nan 8.250 nan 0.000 0.470 391 P HA -0.024 nan 4.420 nan 0.000 0.269 391 P C -0.858 176.447 177.300 0.008 0.000 1.209 391 P CA -0.298 62.789 63.100 -0.021 0.000 0.776 391 P CB 0.654 32.337 31.700 -0.029 0.000 0.876 392 V N 4.613 124.529 119.914 0.003 0.000 2.266 392 V HA 0.258 4.379 4.120 0.002 0.000 0.271 392 V C -1.861 174.251 176.094 0.030 0.000 1.032 392 V CA -1.735 60.584 62.300 0.033 0.000 0.806 392 V CB 0.845 32.696 31.823 0.047 0.000 1.052 392 V HN 0.567 nan 8.190 nan 0.000 0.449 393 P HA 0.277 nan 4.420 nan 0.000 0.281 393 P C -0.146 177.179 177.300 0.041 0.000 1.249 393 P CA -0.291 62.829 63.100 0.033 0.000 0.810 393 P CB 0.522 32.240 31.700 0.029 0.000 1.008 394 N N -2.249 116.474 118.700 0.038 0.000 2.714 394 N HA -0.159 4.582 4.740 0.002 0.000 0.252 394 N C -0.253 175.307 175.510 0.084 0.000 1.014 394 N CA 0.939 54.015 53.050 0.044 0.000 0.735 394 N CB -1.773 36.731 38.487 0.029 0.000 0.924 394 N HN 0.459 nan 8.380 nan 0.000 0.540 395 T N 0.031 114.639 114.554 0.089 0.000 2.925 395 T HA 0.575 4.926 4.350 0.002 0.000 0.285 395 T C -0.531 174.250 174.700 0.134 0.000 1.021 395 T CA -0.772 61.408 62.100 0.133 0.000 1.042 395 T CB 1.026 69.957 68.868 0.105 0.000 1.037 395 T HN 0.218 nan 8.240 nan 0.000 0.481 396 L N 5.216 126.553 121.223 0.191 0.000 2.281 396 L HA 0.600 4.941 4.340 0.002 0.000 0.285 396 L C -1.062 175.855 176.870 0.078 0.000 1.074 396 L CA -0.009 54.902 54.840 0.119 0.000 0.817 396 L CB 0.631 42.703 42.059 0.022 0.000 1.168 396 L HN 0.366 nan 8.230 nan 0.000 0.434 397 V N 5.358 125.313 119.914 0.069 0.000 2.407 397 V HA 0.486 4.607 4.120 0.002 0.000 0.291 397 V C -0.318 175.872 176.094 0.159 0.000 1.018 397 V CA -0.678 61.682 62.300 0.100 0.000 0.842 397 V CB 1.414 33.270 31.823 0.055 0.000 0.996 397 V HN 0.769 nan 8.190 nan 0.000 0.426 398 E N 5.121 125.362 120.200 0.067 0.000 2.227 398 E HA 0.850 5.202 4.350 0.002 0.000 0.268 398 E C -0.719 175.767 176.600 -0.189 0.000 0.907 398 E CA -0.845 55.572 56.400 0.028 0.000 0.786 398 E CB 2.455 32.201 29.700 0.077 0.000 1.191 398 E HN 0.736 nan 8.360 nan 0.000 0.411 399 M N 0.347 119.774 119.600 -0.288 0.000 2.520 399 M HA 0.735 5.216 4.480 0.002 0.000 0.283 399 M C -1.958 174.300 176.300 -0.071 0.000 1.237 399 M CA -0.704 54.274 55.300 -0.536 0.000 0.885 399 M CB 1.333 33.095 32.600 -1.397 0.000 1.727 399 M HN 0.609 nan 8.290 nan 0.000 0.468 400 W N 0.952 122.099 121.300 -0.255 0.000 3.167 400 W HA 0.859 5.520 4.660 0.003 0.000 0.324 400 W C -1.943 174.592 176.519 0.026 0.000 1.230 400 W CA -0.366 56.916 57.345 -0.105 0.000 1.184 400 W CB 0.941 30.361 29.460 -0.068 0.000 1.414 400 W HN 1.196 nan 8.180 nan 0.000 0.551 401 Q N 1.550 121.463 119.800 0.188 0.000 2.804 401 Q HA 0.734 5.076 4.340 0.002 0.000 0.302 401 Q C -1.343 174.616 176.000 -0.067 0.000 0.885 401 Q CA -1.156 54.670 55.803 0.038 0.000 0.759 401 Q CB 1.277 29.958 28.738 -0.095 0.000 1.465 401 Q HN 0.973 nan 8.270 nan 0.000 0.432 402 A N 1.002 123.482 122.820 -0.567 0.000 2.249 402 A HA 0.590 4.912 4.320 0.002 0.000 0.281 402 A C -0.175 177.281 177.584 -0.213 0.000 1.127 402 A CA 0.049 51.664 52.037 -0.703 0.000 0.833 402 A CB 0.005 18.427 19.000 -0.963 0.000 1.140 402 A HN 0.815 nan 8.150 nan 0.000 0.502 403 N N -0.990 117.602 118.700 -0.179 0.000 2.431 403 N HA 0.413 5.154 4.740 0.002 0.000 0.289 403 N C 0.903 176.232 175.510 -0.301 0.000 1.277 403 N CA 0.190 53.055 53.050 -0.309 0.000 0.972 403 N CB 0.057 38.436 38.487 -0.179 0.000 1.143 403 N HN 0.615 nan 8.380 nan 0.000 0.578 404 A N -1.282 121.334 122.820 -0.339 0.000 2.032 404 A HA 0.011 4.332 4.320 0.002 0.000 0.221 404 A C 1.751 179.262 177.584 -0.120 0.000 1.165 404 A CA 1.809 53.703 52.037 -0.237 0.000 0.645 404 A CB -1.485 17.379 19.000 -0.227 0.000 0.807 404 A HN 0.825 nan 8.150 nan 0.000 0.453 405 G N -2.549 106.215 108.800 -0.060 0.000 3.088 405 G HA2 0.397 4.359 3.960 0.002 0.000 0.217 405 G HA3 0.397 4.359 3.960 0.002 0.000 0.217 405 G C 1.034 176.045 174.900 0.184 0.000 1.159 405 G CA 0.456 45.584 45.100 0.046 0.000 0.760 405 G HN 1.607 nan 8.290 nan 0.000 0.550 406 G N -0.319 108.542 108.800 0.102 0.000 2.132 406 G HA2 -0.242 3.719 3.960 0.002 0.000 0.234 406 G HA3 -0.242 3.719 3.960 0.002 0.000 0.234 406 G C 0.277 175.372 174.900 0.325 0.000 0.989 406 G CA 0.169 45.390 45.100 0.201 0.000 0.676 406 G HN 0.672 nan 8.290 nan 0.000 0.522 407 R N 0.018 120.625 120.500 0.178 0.000 2.294 407 R HA 0.665 5.006 4.340 0.002 0.000 0.319 407 R C -0.494 175.835 176.300 0.047 0.000 0.984 407 R CA -0.932 55.302 56.100 0.224 0.000 0.861 407 R CB 0.136 30.532 30.300 0.159 0.000 1.104 407 R HN 0.161 nan 8.270 nan 0.000 0.451 408 Y N 2.438 122.829 120.300 0.152 0.000 2.310 408 Y HA 0.336 4.887 4.550 0.002 0.000 0.326 408 Y C 0.870 176.833 175.900 0.104 0.000 1.151 408 Y CA -0.360 57.791 58.100 0.086 0.000 1.195 408 Y CB 1.279 39.747 38.460 0.014 0.000 1.210 408 Y HN 0.412 nan 8.280 nan 0.000 0.483 409 R N 3.882 124.518 120.500 0.226 0.000 3.657 409 R HA 0.129 4.470 4.340 0.002 0.000 0.220 409 R C -1.326 175.071 176.300 0.162 0.000 1.548 409 R CA 0.048 56.220 56.100 0.121 0.000 1.465 409 R CB -0.515 29.766 30.300 -0.033 0.000 1.330 409 R HN 0.668 nan 8.270 nan 0.000 0.707 410 H N 1.850 120.973 119.070 0.090 0.000 2.947 410 H HA 0.139 4.696 4.556 0.002 0.000 0.354 410 H C -0.037 175.324 175.328 0.055 0.000 1.085 410 H CA -0.619 55.456 56.048 0.044 0.000 1.253 410 H CB 1.500 31.262 29.762 0.001 0.000 1.757 410 H HN 0.338 nan 8.280 nan 0.000 0.523 411 K N 2.530 123.017 120.400 0.145 0.000 2.089 411 K HA -0.201 4.120 4.320 0.002 0.000 0.210 411 K C 1.216 177.975 176.600 0.265 0.000 1.048 411 K CA 2.180 58.556 56.287 0.148 0.000 0.926 411 K CB 0.013 32.523 32.500 0.017 0.000 0.714 411 K HN 0.535 nan 8.250 nan 0.000 0.448 412 N N 0.740 119.737 118.700 0.496 0.000 2.512 412 N HA -0.097 4.645 4.740 0.002 0.000 0.183 412 N C -0.084 175.506 175.510 0.134 0.000 1.073 412 N CA 0.040 53.215 53.050 0.209 0.000 0.911 412 N CB 0.030 38.557 38.487 0.067 0.000 0.964 412 N HN 0.161 nan 8.380 nan 0.000 0.447 413 D N 0.792 121.304 120.400 0.186 0.000 2.336 413 D HA 0.087 4.728 4.640 0.002 0.000 0.249 413 D C 0.459 176.900 176.300 0.235 0.000 1.213 413 D CA -0.103 54.039 54.000 0.238 0.000 0.870 413 D CB 0.538 41.533 40.800 0.324 0.000 1.076 413 D HN -0.110 nan 8.370 nan 0.000 0.483 414 R N 3.104 123.740 120.500 0.226 0.000 2.362 414 R HA 0.021 4.362 4.340 0.002 0.000 0.227 414 R C -0.078 176.348 176.300 0.209 0.000 0.905 414 R CA -0.511 55.696 56.100 0.177 0.000 1.067 414 R CB -0.756 29.619 30.300 0.126 0.000 1.078 414 R HN 0.486 nan 8.270 nan 0.000 0.516 415 Y N 2.643 123.015 120.300 0.120 0.000 2.788 415 Y HA -0.150 4.402 4.550 0.002 0.000 0.341 415 Y C 1.735 177.672 175.900 0.062 0.000 1.258 415 Y CA -0.182 57.951 58.100 0.055 0.000 1.503 415 Y CB 0.761 39.247 38.460 0.043 0.000 1.325 415 Y HN 0.033 nan 8.280 nan 0.000 0.614 416 L N 3.583 124.605 121.223 -0.335 0.000 2.362 416 L HA 0.202 4.543 4.340 0.002 0.000 0.219 416 L C 0.731 177.328 176.870 -0.453 0.000 1.134 416 L CA 0.966 55.602 54.840 -0.341 0.000 0.807 416 L CB -1.098 40.844 42.059 -0.196 0.000 0.927 416 L HN 0.664 nan 8.230 nan 0.000 0.447 417 A N 2.566 124.893 122.820 -0.822 0.000 2.477 417 A HA 0.445 4.767 4.320 0.002 0.000 0.246 417 A C -2.093 175.398 177.584 -0.157 0.000 1.078 417 A CA -1.071 50.722 52.037 -0.407 0.000 0.770 417 A CB -0.579 18.224 19.000 -0.328 0.000 1.011 417 A HN 0.300 nan 8.150 nan 0.000 0.494 418 P HA 0.216 nan 4.420 nan 0.000 0.272 418 P C -0.328 176.973 177.300 0.001 0.000 1.223 418 P CA -0.160 62.921 63.100 -0.030 0.000 0.784 418 P CB 0.643 32.327 31.700 -0.025 0.000 0.923 419 L N 1.409 122.646 121.223 0.024 0.000 2.466 419 L HA 0.208 4.549 4.340 0.002 0.000 0.257 419 L C 1.040 177.928 176.870 0.030 0.000 1.189 419 L CA 0.084 54.946 54.840 0.036 0.000 0.813 419 L CB 0.165 42.253 42.059 0.048 0.000 1.118 419 L HN 0.383 nan 8.230 nan 0.000 0.471 420 D N 2.199 122.619 120.400 0.034 0.000 2.349 420 D HA 0.213 4.855 4.640 0.002 0.000 0.232 420 D C -1.809 174.543 176.300 0.086 0.000 1.071 420 D CA -1.964 52.065 54.000 0.049 0.000 0.832 420 D CB 1.927 42.748 40.800 0.034 0.000 1.086 420 D HN 0.160 nan 8.370 nan 0.000 0.504 421 P HA -0.059 nan 4.420 nan 0.000 0.225 421 P C 0.011 177.514 177.300 0.338 0.000 1.148 421 P CA 0.874 64.099 63.100 0.209 0.000 0.779 421 P CB 0.271 32.057 31.700 0.143 0.000 0.780 422 N N -1.981 116.882 118.700 0.272 0.000 2.214 422 N HA 0.172 4.913 4.740 0.002 0.000 0.214 422 N C -0.646 175.096 175.510 0.386 0.000 1.132 422 N CA -0.251 53.011 53.050 0.353 0.000 0.856 422 N CB 0.053 38.666 38.487 0.209 0.000 1.020 422 N HN 0.050 nan 8.380 nan 0.000 0.509 423 F N -0.538 119.352 119.950 -0.101 0.000 2.539 423 F HA 0.571 5.100 4.527 0.002 0.000 0.318 423 F C 0.873 176.101 175.800 -0.954 0.000 1.135 423 F CA -0.924 56.873 58.000 -0.339 0.000 0.915 423 F CB 1.503 40.395 39.000 -0.179 0.000 1.176 423 F HN -0.086 nan 8.300 nan 0.000 0.440 424 G N 1.779 109.737 108.800 -1.403 0.000 2.599 424 G HA2 0.372 4.334 3.960 0.002 0.000 0.210 424 G HA3 0.372 4.334 3.960 0.002 0.000 0.210 424 G C 0.933 175.327 174.900 -0.842 0.000 1.177 424 G CA 0.258 44.699 45.100 -1.097 0.000 0.835 424 G HN 1.730 nan 8.290 nan 0.000 0.575 425 G N -1.264 106.858 108.800 -1.129 0.000 2.141 425 G HA2 -0.026 3.935 3.960 0.002 0.000 0.195 425 G HA3 -0.026 3.935 3.960 0.002 0.000 0.195 425 G C -0.271 174.526 174.900 -0.173 0.000 1.012 425 G CA 0.025 44.748 45.100 -0.628 0.000 0.696 425 G HN 1.027 nan 8.290 nan 0.000 0.508 426 V N -0.573 119.243 119.914 -0.164 0.000 2.789 426 V HA 0.973 5.095 4.120 0.002 0.000 0.311 426 V C 0.600 176.677 176.094 -0.028 0.000 1.073 426 V CA 0.058 62.337 62.300 -0.034 0.000 0.921 426 V CB 1.948 33.764 31.823 -0.012 0.000 1.009 426 V HN 1.190 nan 8.190 nan 0.000 0.426 427 G N 3.236 112.019 108.800 -0.029 0.000 2.695 427 G HA2 0.891 4.853 3.960 0.002 0.000 0.290 427 G HA3 0.891 4.853 3.960 0.002 0.000 0.290 427 G C -1.452 173.566 174.900 0.197 0.000 1.410 427 G CA -0.948 44.216 45.100 0.107 0.000 0.844 427 G HN 0.916 nan 8.290 nan 0.000 0.478 428 R N -2.084 118.705 120.500 0.482 0.000 2.663 428 R HA 0.748 5.089 4.340 0.002 0.000 0.267 428 R C -1.547 174.926 176.300 0.289 0.000 1.038 428 R CA -0.853 55.497 56.100 0.416 0.000 0.886 428 R CB 1.318 31.789 30.300 0.285 0.000 1.249 428 R HN 1.092 nan 8.270 nan 0.000 0.463 429 C N 2.297 121.626 119.300 0.048 0.000 3.181 429 C HA 0.607 5.068 4.460 0.002 0.000 0.362 429 C C -1.667 173.142 174.990 -0.300 0.000 1.125 429 C CA -0.737 58.092 59.018 -0.315 0.000 1.265 429 C CB 1.668 29.080 27.740 -0.548 0.000 1.632 429 C HN 0.911 nan 8.230 nan 0.000 0.525 430 L N 5.153 126.090 121.223 -0.478 0.000 2.272 430 L HA 0.616 4.957 4.340 0.002 0.000 0.289 430 L C 1.051 177.837 176.870 -0.140 0.000 1.032 430 L CA 0.643 55.309 54.840 -0.291 0.000 0.810 430 L CB 1.716 43.535 42.059 -0.399 0.000 1.205 430 L HN 0.957 nan 8.230 nan 0.000 0.422 431 T N 0.422 114.962 114.554 -0.023 0.000 2.903 431 T HA 0.261 4.612 4.350 0.002 0.000 0.314 431 T C 0.139 174.848 174.700 0.015 0.000 1.078 431 T CA -0.504 61.617 62.100 0.035 0.000 1.114 431 T CB 0.472 69.383 68.868 0.072 0.000 0.987 431 T HN 0.676 nan 8.240 nan 0.000 0.548 432 D N 1.126 121.553 120.400 0.045 0.000 2.469 432 D HA 0.241 4.883 4.640 0.002 0.000 0.278 432 D C 1.453 177.786 176.300 0.055 0.000 1.231 432 D CA -0.722 53.305 54.000 0.045 0.000 1.075 432 D CB -0.277 40.563 40.800 0.067 0.000 1.121 432 D HN 0.394 nan 8.370 nan 0.000 0.571 433 S N -1.152 114.582 115.700 0.057 0.000 2.400 433 S HA -0.145 4.327 4.470 0.002 0.000 0.232 433 S C 1.009 175.652 174.600 0.071 0.000 1.025 433 S CA 1.235 59.468 58.200 0.054 0.000 0.993 433 S CB -0.326 62.904 63.200 0.049 0.000 0.808 433 S HN 0.486 nan 8.310 nan 0.000 0.478 434 D N -0.338 120.138 120.400 0.127 0.000 2.349 434 D HA 0.226 4.868 4.640 0.002 0.000 0.214 434 D C 1.276 177.545 176.300 -0.052 0.000 1.063 434 D CA 0.566 54.653 54.000 0.144 0.000 0.847 434 D CB 0.519 41.545 40.800 0.376 0.000 0.933 434 D HN 0.494 nan 8.370 nan 0.000 0.513 435 G N 1.009 109.778 108.800 -0.052 0.000 2.157 435 G HA2 -0.286 3.675 3.960 0.002 0.000 0.248 435 G HA3 -0.286 3.675 3.960 0.002 0.000 0.248 435 G C -0.029 174.741 174.900 -0.216 0.000 0.979 435 G CA -0.232 44.787 45.100 -0.135 0.000 0.650 435 G HN 0.272 nan 8.290 nan 0.000 0.529 436 Y N 0.302 120.626 120.300 0.040 0.000 2.346 436 Y HA 0.550 5.102 4.550 0.002 0.000 0.330 436 Y C 0.752 176.678 175.900 0.043 0.000 1.178 436 Y CA 0.054 58.157 58.100 0.005 0.000 1.331 436 Y CB 0.515 38.947 38.460 -0.046 0.000 1.253 436 Y HN 0.448 nan 8.280 nan 0.000 0.529 437 Y N -0.719 119.655 120.300 0.123 0.000 2.609 437 Y HA 0.830 5.381 4.550 0.002 0.000 0.342 437 Y C -0.915 174.986 175.900 0.002 0.000 1.058 437 Y CA -1.448 56.645 58.100 -0.012 0.000 1.055 437 Y CB 1.843 40.290 38.460 -0.022 0.000 1.292 437 Y HN 0.476 nan 8.280 nan 0.000 0.476 438 S N 1.457 117.109 115.700 -0.079 0.000 2.542 438 S HA 0.763 5.235 4.470 0.002 0.000 0.276 438 S C -2.039 172.487 174.600 -0.124 0.000 1.148 438 S CA -0.693 57.470 58.200 -0.062 0.000 0.886 438 S CB 0.844 64.034 63.200 -0.017 0.000 1.109 438 S HN 0.644 nan 8.310 nan 0.000 0.458 439 F N 1.241 121.386 119.950 0.325 0.000 2.593 439 F HA 0.730 5.258 4.527 0.002 0.000 0.320 439 F C 0.435 176.334 175.800 0.164 0.000 1.060 439 F CA -0.795 57.356 58.000 0.252 0.000 0.940 439 F CB 2.015 41.163 39.000 0.246 0.000 1.268 439 F HN 0.689 nan 8.300 nan 0.000 0.475 440 R N 1.261 121.939 120.500 0.297 0.000 2.513 440 R HA 0.667 5.008 4.340 0.002 0.000 0.301 440 R C -1.127 175.286 176.300 0.189 0.000 0.968 440 R CA 0.020 56.228 56.100 0.179 0.000 0.872 440 R CB 1.959 32.302 30.300 0.071 0.000 1.177 440 R HN 0.911 nan 8.270 nan 0.000 0.444 441 T N 2.816 117.479 114.554 0.183 0.000 2.630 441 T HA 0.524 4.875 4.350 0.002 0.000 0.300 441 T C -1.459 173.299 174.700 0.096 0.000 1.261 441 T CA -0.514 61.703 62.100 0.194 0.000 1.060 441 T CB 0.731 69.724 68.868 0.208 0.000 1.670 441 T HN 0.513 nan 8.240 nan 0.000 0.473 442 I N -0.176 120.393 120.570 -0.000 0.000 2.740 442 I HA 0.702 4.874 4.170 0.002 0.000 0.303 442 I C -0.327 175.678 176.117 -0.187 0.000 1.044 442 I CA -1.102 60.114 61.300 -0.140 0.000 1.064 442 I CB 1.489 39.309 38.000 -0.300 0.000 1.249 442 I HN 0.596 nan 8.210 nan 0.000 0.433 443 K N 4.799 125.057 120.400 -0.236 0.000 2.416 443 K HA 0.350 4.672 4.320 0.002 0.000 0.283 443 K C -2.293 174.078 176.600 -0.382 0.000 1.037 443 K CA -1.340 54.707 56.287 -0.400 0.000 0.995 443 K CB 0.440 32.618 32.500 -0.537 0.000 0.938 443 K HN 0.500 nan 8.250 nan 0.000 0.475 444 P HA 0.130 nan 4.420 nan 0.000 0.274 444 P C -0.402 176.742 177.300 -0.260 0.000 1.246 444 P CA -0.449 62.472 63.100 -0.299 0.000 0.795 444 P CB 0.924 32.455 31.700 -0.281 0.000 1.006 445 G N 0.499 109.198 108.800 -0.169 0.000 2.434 445 G HA2 0.564 4.526 3.960 0.002 0.000 0.330 445 G HA3 0.564 4.526 3.960 0.002 0.000 0.330 445 G C -2.715 172.210 174.900 0.042 0.000 1.155 445 G CA -1.679 43.385 45.100 -0.060 0.000 0.917 445 G HN 0.295 nan 8.290 nan 0.000 0.493 446 P HA 0.131 nan 4.420 nan 0.000 0.269 446 P C -1.347 176.175 177.300 0.371 0.000 1.217 446 P CA 0.065 63.323 63.100 0.263 0.000 0.783 446 P CB 0.441 32.297 31.700 0.260 0.000 0.898 447 Y N 2.293 122.728 120.300 0.225 0.000 2.386 447 Y HA 0.446 4.997 4.550 0.002 0.000 0.334 447 Y C -2.774 173.033 175.900 -0.155 0.000 1.002 447 Y CA -2.642 55.445 58.100 -0.022 0.000 1.068 447 Y CB 2.109 40.596 38.460 0.045 0.000 1.203 447 Y HN 0.249 nan 8.280 nan 0.000 0.443 448 P HA 0.225 nan 4.420 nan 0.000 0.282 448 P C -1.328 175.505 177.300 -0.779 0.000 1.249 448 P CA 0.148 62.429 63.100 -1.365 0.000 0.806 448 P CB 0.988 31.490 31.700 -1.996 0.000 0.984 449 W N 1.745 122.663 121.300 -0.636 0.000 3.118 449 W HA 0.405 5.065 4.660 0.001 0.000 0.328 449 W C -0.942 175.458 176.519 -0.199 0.000 1.239 449 W CA -1.245 55.928 57.345 -0.287 0.000 1.176 449 W CB 0.470 29.937 29.460 0.012 0.000 1.433 449 W HN 0.215 nan 8.180 nan 0.000 0.562 450 R N 2.766 123.186 120.500 -0.135 0.000 2.878 450 R HA 0.073 4.414 4.340 0.002 0.000 0.239 450 R C -0.118 175.942 176.300 -0.401 0.000 1.515 450 R CA 0.221 56.170 56.100 -0.251 0.000 1.210 450 R CB -0.097 30.141 30.300 -0.102 0.000 1.209 450 R HN 0.526 nan 8.270 nan 0.000 0.610 451 N N 0.958 119.224 118.700 -0.723 0.000 3.039 451 N HA 0.122 4.864 4.740 0.002 0.000 0.188 451 N C 0.560 175.824 175.510 -0.409 0.000 1.310 451 N CA 0.342 52.969 53.050 -0.704 0.000 1.111 451 N CB 0.222 37.875 38.487 -1.390 0.000 1.311 451 N HN 0.356 nan 8.380 nan 0.000 0.490 452 G N -0.372 108.187 108.800 -0.402 0.000 2.580 452 G HA2 0.327 4.288 3.960 0.002 0.000 0.278 452 G HA3 0.327 4.288 3.960 0.002 0.000 0.278 452 G C -1.828 172.936 174.900 -0.226 0.000 1.212 452 G CA -0.786 44.181 45.100 -0.222 0.000 0.939 452 G HN 0.311 nan 8.290 nan 0.000 0.513 453 P HA -0.022 nan 4.420 nan 0.000 0.223 453 P C 0.574 177.818 177.300 -0.093 0.000 1.151 453 P CA 1.034 64.069 63.100 -0.108 0.000 0.787 453 P CB 0.361 32.026 31.700 -0.059 0.000 0.788 454 N N -0.385 118.274 118.700 -0.069 0.000 2.622 454 N HA 0.073 4.815 4.740 0.002 0.000 0.304 454 N C -1.294 174.253 175.510 0.062 0.000 1.844 454 N CA -0.178 52.892 53.050 0.033 0.000 0.886 454 N CB -0.195 38.374 38.487 0.136 0.000 1.366 454 N HN -0.248 nan 8.380 nan 0.000 0.491 455 D N 0.168 120.461 120.400 -0.178 0.000 2.210 455 D HA 0.307 4.949 4.640 0.002 0.000 0.249 455 D C -0.609 175.615 176.300 -0.126 0.000 1.078 455 D CA 0.287 54.209 54.000 -0.130 0.000 0.875 455 D CB 0.694 41.225 40.800 -0.448 0.000 1.175 455 D HN 0.216 nan 8.370 nan 0.000 0.440 456 W N 1.936 123.372 121.300 0.227 0.000 2.900 456 W HA 0.292 4.954 4.660 0.002 0.000 0.336 456 W C 0.136 176.831 176.519 0.294 0.000 1.064 456 W CA -0.884 56.617 57.345 0.260 0.000 1.237 456 W CB 1.108 30.629 29.460 0.100 0.000 1.391 456 W HN -0.095 nan 8.180 nan 0.000 0.468 457 R N 2.825 123.577 120.500 0.419 0.000 2.543 457 R HA 0.295 4.637 4.340 0.002 0.000 0.277 457 R C -2.270 174.210 176.300 0.299 0.000 1.074 457 R CA -1.965 54.259 56.100 0.206 0.000 1.076 457 R CB -0.124 30.209 30.300 0.055 0.000 0.993 457 R HN 0.103 nan 8.270 nan 0.000 0.459 458 P HA 0.043 nan 4.420 nan 0.000 0.272 458 P C -0.595 176.928 177.300 0.372 0.000 1.223 458 P CA -0.247 62.998 63.100 0.242 0.000 0.784 458 P CB 0.483 32.278 31.700 0.159 0.000 0.923 459 A N 2.838 125.817 122.820 0.264 0.000 2.567 459 A HA 0.265 4.586 4.320 0.002 0.000 0.240 459 A C 0.402 178.198 177.584 0.353 0.000 1.053 459 A CA 0.671 52.817 52.037 0.182 0.000 0.755 459 A CB -0.815 18.179 19.000 -0.010 0.000 0.978 459 A HN 0.808 nan 8.150 nan 0.000 0.507 460 H N -0.220 118.882 119.070 0.053 0.000 3.042 460 H HA 0.617 5.174 4.556 0.002 0.000 0.346 460 H C -1.899 173.254 175.328 -0.291 0.000 1.294 460 H CA -1.122 54.793 56.048 -0.222 0.000 1.141 460 H CB 0.907 30.388 29.762 -0.469 0.000 1.872 460 H HN 0.458 nan 8.280 nan 0.000 0.541 461 I N 2.576 122.922 120.570 -0.374 0.000 2.433 461 I HA 0.185 4.356 4.170 0.002 0.000 0.292 461 I C 0.013 175.893 176.117 -0.395 0.000 1.001 461 I CA -0.766 60.333 61.300 -0.335 0.000 1.119 461 I CB 1.664 39.588 38.000 -0.127 0.000 1.289 461 I HN 0.447 nan 8.210 nan 0.000 0.438 462 H N 5.930 124.647 119.070 -0.587 0.000 2.722 462 H HA 0.305 4.863 4.556 0.003 0.000 0.328 462 H C -1.062 173.786 175.328 -0.800 0.000 1.067 462 H CA 0.349 55.828 56.048 -0.949 0.000 1.447 462 H CB 0.939 29.497 29.762 -2.007 0.000 1.469 462 H HN 0.283 nan 8.280 nan 0.000 0.544 463 F N 0.296 119.961 119.950 -0.475 0.000 2.546 463 F HA 0.478 5.007 4.527 0.003 0.000 0.320 463 F C 0.623 176.411 175.800 -0.021 0.000 1.076 463 F CA -0.684 57.192 58.000 -0.206 0.000 0.928 463 F CB 2.439 41.392 39.000 -0.078 0.000 1.189 463 F HN 0.548 nan 8.300 nan 0.000 0.465 464 G N 2.763 111.698 108.800 0.225 0.000 2.707 464 G HA2 0.693 4.654 3.960 0.002 0.000 0.299 464 G HA3 0.693 4.654 3.960 0.002 0.000 0.299 464 G C -1.911 173.092 174.900 0.172 0.000 1.442 464 G CA -0.505 44.731 45.100 0.227 0.000 1.009 464 G HN 0.403 nan 8.290 nan 0.000 0.515 465 I N 1.675 122.337 120.570 0.153 0.000 2.499 465 I HA 0.283 4.455 4.170 0.002 0.000 0.288 465 I C 1.218 177.401 176.117 0.109 0.000 1.048 465 I CA -0.654 60.720 61.300 0.124 0.000 1.062 465 I CB 2.199 40.268 38.000 0.115 0.000 1.238 465 I HN 0.563 nan 8.210 nan 0.000 0.426 466 S N 4.235 120.011 115.700 0.127 0.000 2.325 466 S HA 0.398 4.869 4.470 0.002 0.000 0.214 466 S C 1.153 175.814 174.600 0.101 0.000 1.031 466 S CA 0.566 58.862 58.200 0.160 0.000 0.972 466 S CB -0.685 62.705 63.200 0.317 0.000 0.908 466 S HN 1.511 nan 8.310 nan 0.000 0.453 467 G N 1.832 110.692 108.800 0.100 0.000 2.782 467 G HA2 -0.137 3.824 3.960 0.002 0.000 0.228 467 G HA3 -0.137 3.824 3.960 0.002 0.000 0.228 467 G C -2.007 172.925 174.900 0.054 0.000 1.372 467 G CA -0.207 44.930 45.100 0.062 0.000 0.862 467 G HN 0.427 nan 8.290 nan 0.000 0.547 468 P HA 0.145 nan 4.420 nan 0.000 0.233 468 P C 0.735 178.036 177.300 0.003 0.000 1.167 468 P CA 1.804 64.945 63.100 0.069 0.000 0.770 468 P CB 0.096 31.902 31.700 0.177 0.000 0.837 469 S N -1.124 114.497 115.700 -0.131 0.000 2.688 469 S HA 0.358 4.830 4.470 0.002 0.000 0.275 469 S C 0.974 175.469 174.600 -0.174 0.000 1.175 469 S CA -0.678 57.418 58.200 -0.173 0.000 0.818 469 S CB 0.196 63.199 63.200 -0.329 0.000 1.157 469 S HN -0.031 nan 8.310 nan 0.000 0.482 470 I N -1.298 119.194 120.570 -0.130 0.000 2.614 470 I HA 0.218 4.389 4.170 0.002 0.000 0.258 470 I C 2.141 178.177 176.117 -0.134 0.000 1.189 470 I CA 1.188 62.435 61.300 -0.089 0.000 1.462 470 I CB -0.654 37.321 38.000 -0.042 0.000 1.092 470 I HN 0.665 nan 8.210 nan 0.000 0.442 471 A N 1.719 124.392 122.820 -0.244 0.000 2.067 471 A HA -0.118 4.203 4.320 0.002 0.000 0.219 471 A C 2.389 179.812 177.584 -0.269 0.000 1.158 471 A CA 1.968 53.851 52.037 -0.257 0.000 0.661 471 A CB -1.068 17.738 19.000 -0.323 0.000 0.801 471 A HN 0.652 nan 8.150 nan 0.000 0.452 472 T N -2.967 111.382 114.554 -0.342 0.000 3.044 472 T HA 0.156 4.507 4.350 0.002 0.000 0.250 472 T C 0.821 175.476 174.700 -0.074 0.000 1.081 472 T CA 0.380 62.356 62.100 -0.207 0.000 1.040 472 T CB -0.285 68.442 68.868 -0.235 0.000 0.962 472 T HN 0.246 nan 8.240 nan 0.000 0.506 473 K N 1.693 122.057 120.400 -0.060 0.000 2.511 473 K HA 0.345 4.666 4.320 0.002 0.000 0.280 473 K C -0.827 175.788 176.600 0.025 0.000 1.008 473 K CA -0.367 55.924 56.287 0.007 0.000 1.050 473 K CB -0.037 32.472 32.500 0.016 0.000 0.889 473 K HN 0.358 nan 8.250 nan 0.000 0.484 474 L N 5.174 126.435 121.223 0.063 0.000 2.466 474 L HA 0.582 4.923 4.340 0.002 0.000 0.258 474 L C -1.544 175.398 176.870 0.120 0.000 0.973 474 L CA -0.537 54.352 54.840 0.082 0.000 0.826 474 L CB 1.748 43.866 42.059 0.098 0.000 1.372 474 L HN 0.769 nan 8.230 nan 0.000 0.409 475 I N 3.075 123.720 120.570 0.125 0.000 2.465 475 I HA 0.640 4.811 4.170 0.002 0.000 0.291 475 I C -0.173 176.027 176.117 0.137 0.000 1.014 475 I CA -0.155 61.242 61.300 0.162 0.000 1.093 475 I CB 2.112 40.232 38.000 0.199 0.000 1.267 475 I HN 0.691 nan 8.210 nan 0.000 0.431 476 T N 4.436 119.066 114.554 0.126 0.000 2.618 476 T HA 0.523 4.875 4.350 0.002 0.000 0.293 476 T C -1.818 172.860 174.700 -0.037 0.000 1.093 476 T CA -0.460 61.682 62.100 0.070 0.000 1.061 476 T CB 1.822 70.751 68.868 0.102 0.000 1.498 476 T HN 0.603 nan 8.240 nan 0.000 0.494 477 Q N 1.060 120.754 119.800 -0.178 0.000 2.315 477 Q HA 0.528 4.869 4.340 0.002 0.000 0.273 477 Q C -1.451 174.090 176.000 -0.766 0.000 1.053 477 Q CA -0.667 54.839 55.803 -0.495 0.000 0.817 477 Q CB 2.957 31.288 28.738 -0.678 0.000 1.326 477 Q HN 0.665 nan 8.270 nan 0.000 0.423 478 L N 2.279 122.914 121.223 -0.979 0.000 2.307 478 L HA 0.557 4.899 4.340 0.002 0.000 0.282 478 L C -1.607 174.540 176.870 -1.206 0.000 1.051 478 L CA -0.486 53.567 54.840 -1.312 0.000 0.804 478 L CB 0.566 41.574 42.059 -1.751 0.000 1.197 478 L HN 0.616 nan 8.230 nan 0.000 0.431 479 Y N 3.199 123.146 120.300 -0.588 0.000 2.587 479 Y HA 0.519 5.071 4.550 0.003 0.000 0.337 479 Y C -0.642 174.923 175.900 -0.558 0.000 1.065 479 Y CA -0.578 57.284 58.100 -0.396 0.000 1.126 479 Y CB 1.477 39.829 38.460 -0.179 0.000 1.279 479 Y HN 0.362 nan 8.280 nan 0.000 0.489 480 F N 0.370 120.312 119.950 -0.013 0.000 2.420 480 F HA 0.265 4.793 4.527 0.002 0.000 0.342 480 F C 0.492 176.318 175.800 0.044 0.000 1.113 480 F CA -1.144 56.794 58.000 -0.104 0.000 1.059 480 F CB 1.095 39.928 39.000 -0.279 0.000 1.128 480 F HN 0.446 nan 8.300 nan 0.000 0.475 481 E N 1.681 122.044 120.200 0.272 0.000 2.652 481 E HA 0.183 4.534 4.350 0.002 0.000 0.255 481 E C 1.172 177.888 176.600 0.193 0.000 0.952 481 E CA 1.187 57.722 56.400 0.224 0.000 0.947 481 E CB 0.189 30.057 29.700 0.281 0.000 0.912 481 E HN 0.942 nan 8.360 nan 0.000 0.489 482 G N 4.207 113.079 108.800 0.120 0.000 2.205 482 G HA2 -0.302 3.660 3.960 0.002 0.000 0.261 482 G HA3 -0.302 3.660 3.960 0.002 0.000 0.261 482 G C 0.136 175.074 174.900 0.065 0.000 0.980 482 G CA 0.189 45.338 45.100 0.082 0.000 0.632 482 G HN 0.728 nan 8.290 nan 0.000 0.533 483 D N 1.799 122.250 120.400 0.084 0.000 2.479 483 D HA 0.173 4.815 4.640 0.002 0.000 0.257 483 D C 0.234 176.548 176.300 0.023 0.000 1.230 483 D CA -0.757 53.279 54.000 0.061 0.000 0.912 483 D CB 1.114 41.978 40.800 0.108 0.000 1.130 483 D HN 0.278 nan 8.370 nan 0.000 0.515 484 P HA -0.119 nan 4.420 nan 0.000 0.222 484 P C 1.796 179.088 177.300 -0.014 0.000 1.147 484 P CA 0.521 63.616 63.100 -0.009 0.000 0.790 484 P CB 0.378 32.067 31.700 -0.018 0.000 0.780 485 L N -0.866 120.356 121.223 -0.003 0.000 2.217 485 L HA -0.095 4.246 4.340 0.002 0.000 0.211 485 L C 2.699 179.554 176.870 -0.026 0.000 1.107 485 L CA 0.769 55.616 54.840 0.012 0.000 0.783 485 L CB -0.691 41.404 42.059 0.060 0.000 0.919 485 L HN -0.130 nan 8.230 nan 0.000 0.442 486 I N 0.597 121.125 120.570 -0.070 0.000 2.091 486 I HA -0.287 3.884 4.170 0.002 0.000 0.240 486 I C -0.368 175.649 176.117 -0.166 0.000 1.046 486 I CA 1.775 62.965 61.300 -0.183 0.000 1.306 486 I CB -1.760 36.124 38.000 -0.193 0.000 1.018 486 I HN 0.256 nan 8.210 nan 0.000 0.404 487 P HA -0.099 nan 4.420 nan 0.000 0.226 487 P C 1.531 178.800 177.300 -0.052 0.000 1.153 487 P CA 1.473 64.527 63.100 -0.077 0.000 0.777 487 P CB -0.043 31.626 31.700 -0.050 0.000 0.794 488 M N -2.328 117.252 119.600 -0.033 0.000 2.509 488 M HA 0.055 4.536 4.480 0.002 0.000 0.250 488 M C 0.653 176.967 176.300 0.025 0.000 1.132 488 M CA 0.017 55.320 55.300 0.005 0.000 1.080 488 M CB -0.055 32.564 32.600 0.032 0.000 1.408 488 M HN -0.132 nan 8.290 nan 0.000 0.484 489 C N 2.990 122.284 119.300 -0.010 0.000 2.566 489 C HA 0.164 4.626 4.460 0.002 0.000 0.393 489 C C -1.020 173.970 174.990 -0.001 0.000 1.309 489 C CA -1.556 57.471 59.018 0.016 0.000 1.801 489 C CB 0.289 27.982 27.740 -0.078 0.000 2.493 489 C HN 0.275 nan 8.230 nan 0.000 0.575 490 P HA -0.075 nan 4.420 nan 0.000 0.218 490 P C 1.376 178.676 177.300 0.000 0.000 1.149 490 P CA 1.479 64.626 63.100 0.078 0.000 0.817 490 P CB 0.068 31.858 31.700 0.149 0.000 0.785 491 I N -1.222 119.280 120.570 -0.112 0.000 2.202 491 I HA -0.185 3.986 4.170 0.002 0.000 0.242 491 I C 2.281 178.283 176.117 -0.191 0.000 1.091 491 I CA 1.195 62.300 61.300 -0.326 0.000 1.368 491 I CB -0.781 36.874 38.000 -0.575 0.000 1.058 491 I HN -0.205 nan 8.210 nan 0.000 0.410 492 V N 1.014 120.804 119.914 -0.206 0.000 2.287 492 V HA -0.308 3.813 4.120 0.002 0.000 0.248 492 V C 2.220 178.222 176.094 -0.152 0.000 1.053 492 V CA 1.885 64.041 62.300 -0.239 0.000 1.027 492 V CB -0.699 30.881 31.823 -0.405 0.000 0.646 492 V HN 0.399 nan 8.190 nan 0.000 0.447 493 K N 0.869 121.204 120.400 -0.109 0.000 2.519 493 K HA -0.101 4.221 4.320 0.002 0.000 0.196 493 K C 2.139 178.719 176.600 -0.033 0.000 1.041 493 K CA 1.243 57.491 56.287 -0.065 0.000 0.954 493 K CB -0.290 32.188 32.500 -0.038 0.000 0.774 493 K HN 0.683 nan 8.250 nan 0.000 0.480 494 S N 0.858 116.545 115.700 -0.021 0.000 2.442 494 S HA -0.093 4.379 4.470 0.002 0.000 0.236 494 S C 0.910 175.505 174.600 -0.009 0.000 1.007 494 S CA 0.490 58.706 58.200 0.027 0.000 0.965 494 S CB -0.452 62.791 63.200 0.070 0.000 0.773 494 S HN 0.169 nan 8.310 nan 0.000 0.504 495 I N 1.843 122.375 120.570 -0.063 0.000 2.337 495 I HA 0.319 4.490 4.170 0.002 0.000 0.291 495 I C 1.378 177.426 176.117 -0.116 0.000 1.046 495 I CA -0.286 60.942 61.300 -0.121 0.000 1.324 495 I CB 1.233 39.112 38.000 -0.201 0.000 1.409 495 I HN 0.202 nan 8.210 nan 0.000 0.494 496 A N 5.329 128.090 122.820 -0.098 0.000 1.970 496 A HA -0.109 4.212 4.320 0.002 0.000 0.216 496 A C 1.104 178.636 177.584 -0.088 0.000 1.170 496 A CA 0.787 52.784 52.037 -0.067 0.000 0.645 496 A CB -0.366 18.619 19.000 -0.025 0.000 0.816 496 A HN 0.811 nan 8.150 nan 0.000 0.447 497 N N 0.414 119.025 118.700 -0.149 0.000 2.414 497 N HA 0.226 4.967 4.740 0.002 0.000 0.256 497 N C -1.718 173.669 175.510 -0.205 0.000 1.029 497 N CA -1.817 51.144 53.050 -0.149 0.000 0.948 497 N CB 1.500 39.901 38.487 -0.143 0.000 1.102 497 N HN 0.004 nan 8.380 nan 0.000 0.496 498 P HA -0.173 nan 4.420 nan 0.000 0.218 498 P C 0.448 177.696 177.300 -0.086 0.000 1.148 498 P CA 1.296 64.342 63.100 -0.090 0.000 0.822 498 P CB 0.380 32.055 31.700 -0.042 0.000 0.784 499 E N -0.020 120.152 120.200 -0.047 0.000 2.150 499 E HA -0.078 4.273 4.350 0.002 0.000 0.193 499 E C 2.267 178.829 176.600 -0.063 0.000 0.985 499 E CA 1.352 57.782 56.400 0.050 0.000 0.814 499 E CB -0.773 29.083 29.700 0.260 0.000 0.752 499 E HN 0.202 nan 8.360 nan 0.000 0.466 500 A N 0.081 122.588 122.820 -0.522 0.000 1.897 500 A HA -0.110 4.211 4.320 0.002 0.000 0.215 500 A C 2.374 179.724 177.584 -0.390 0.000 1.181 500 A CA 1.075 52.538 52.037 -0.955 0.000 0.620 500 A CB -0.521 17.394 19.000 -1.809 0.000 0.821 500 A HN 0.147 nan 8.150 nan 0.000 0.443 501 V N 0.297 120.042 119.914 -0.282 0.000 2.392 501 V HA -0.282 3.840 4.120 0.002 0.000 0.249 501 V C 2.654 178.713 176.094 -0.060 0.000 1.059 501 V CA 1.986 64.194 62.300 -0.154 0.000 1.051 501 V CB -0.817 30.914 31.823 -0.155 0.000 0.658 501 V HN 0.526 nan 8.190 nan 0.000 0.455 502 Q N -0.234 119.542 119.800 -0.039 0.000 2.181 502 Q HA -0.247 4.094 4.340 0.002 0.000 0.205 502 Q C 2.242 178.279 176.000 0.062 0.000 0.980 502 Q CA 1.511 57.327 55.803 0.022 0.000 0.862 502 Q CB -0.396 28.364 28.738 0.036 0.000 0.905 502 Q HN 0.686 nan 8.270 nan 0.000 0.429 503 Q N -0.174 119.664 119.800 0.063 0.000 2.291 503 Q HA -0.035 4.306 4.340 0.002 0.000 0.206 503 Q C 1.614 177.703 176.000 0.148 0.000 0.976 503 Q CA 0.513 56.372 55.803 0.094 0.000 0.875 503 Q CB 0.140 28.951 28.738 0.123 0.000 0.927 503 Q HN 0.356 nan 8.270 nan 0.000 0.450 504 L N 0.234 121.554 121.223 0.162 0.000 2.592 504 L HA 0.172 4.513 4.340 0.002 0.000 0.227 504 L C 0.302 177.287 176.870 0.192 0.000 1.127 504 L CA -0.130 54.861 54.840 0.251 0.000 0.884 504 L CB 0.324 42.518 42.059 0.226 0.000 1.065 504 L HN 0.095 nan 8.230 nan 0.000 0.457 505 I N 0.899 121.569 120.570 0.166 0.000 2.312 505 I HA 0.252 4.423 4.170 0.002 0.000 0.291 505 I C 0.694 176.881 176.117 0.117 0.000 1.031 505 I CA -0.352 61.005 61.300 0.096 0.000 1.293 505 I CB 1.204 39.257 38.000 0.089 0.000 1.403 505 I HN -0.040 nan 8.210 nan 0.000 0.484 506 A N 7.919 130.721 122.820 -0.030 0.000 2.407 506 A HA 0.446 4.768 4.320 0.002 0.000 0.248 506 A C -0.077 177.653 177.584 0.244 0.000 1.082 506 A CA -0.417 51.678 52.037 0.096 0.000 0.785 506 A CB 0.393 19.311 19.000 -0.135 0.000 1.020 506 A HN 0.583 nan 8.150 nan 0.000 0.489 507 K N 1.386 121.944 120.400 0.263 0.000 2.164 507 K HA 0.365 4.686 4.320 0.002 0.000 0.258 507 K C -0.716 175.925 176.600 0.068 0.000 0.951 507 K CA -0.917 55.486 56.287 0.193 0.000 0.844 507 K CB 1.929 34.490 32.500 0.102 0.000 1.099 507 K HN 0.586 nan 8.250 nan 0.000 0.435 508 L N 2.187 123.343 121.223 -0.113 0.000 2.499 508 L HA -0.004 4.337 4.340 0.002 0.000 0.273 508 L C -0.230 176.498 176.870 -0.238 0.000 1.195 508 L CA 0.859 55.403 54.840 -0.494 0.000 0.882 508 L CB -0.002 41.861 42.059 -0.327 0.000 1.133 508 L HN 0.532 nan 8.230 nan 0.000 0.483 509 D N 4.732 124.977 120.400 -0.259 0.000 2.400 509 D HA 0.180 4.821 4.640 0.002 0.000 0.272 509 D C 0.815 177.057 176.300 -0.098 0.000 1.220 509 D CA -0.363 53.570 54.000 -0.112 0.000 0.897 509 D CB 0.603 41.373 40.800 -0.049 0.000 1.134 509 D HN 0.484 nan 8.370 nan 0.000 0.507 510 M N 1.051 120.599 119.600 -0.087 0.000 2.202 510 M HA -0.119 4.363 4.480 0.002 0.000 0.262 510 M C 1.284 177.560 176.300 -0.040 0.000 1.063 510 M CA 0.943 56.206 55.300 -0.062 0.000 1.097 510 M CB -0.716 31.853 32.600 -0.051 0.000 1.382 510 M HN 0.409 nan 8.290 nan 0.000 0.413 511 N N 0.493 119.172 118.700 -0.035 0.000 2.289 511 N HA -0.162 4.580 4.740 0.002 0.000 0.184 511 N C 1.164 176.659 175.510 -0.025 0.000 1.016 511 N CA 1.071 54.106 53.050 -0.026 0.000 0.872 511 N CB -0.414 38.059 38.487 -0.023 0.000 0.973 511 N HN 0.391 nan 8.380 nan 0.000 0.433 512 N N 0.377 119.063 118.700 -0.024 0.000 2.280 512 N HA 0.137 4.878 4.740 0.002 0.000 0.192 512 N C -0.250 175.257 175.510 -0.006 0.000 1.109 512 N CA -0.172 52.868 53.050 -0.016 0.000 0.855 512 N CB 0.273 38.755 38.487 -0.008 0.000 0.974 512 N HN 0.143 nan 8.380 nan 0.000 0.482 513 A N 0.180 122.993 122.820 -0.012 0.000 2.386 513 A HA 0.320 4.641 4.320 0.002 0.000 0.248 513 A C -0.133 177.452 177.584 0.001 0.000 1.082 513 A CA -0.206 51.829 52.037 -0.003 0.000 0.789 513 A CB 0.143 19.133 19.000 -0.017 0.000 1.025 513 A HN 0.252 nan 8.150 nan 0.000 0.490 514 N N 1.731 120.437 118.700 0.009 0.000 2.485 514 N HA 0.389 5.130 4.740 0.002 0.000 0.243 514 N C -2.859 172.654 175.510 0.005 0.000 0.987 514 N CA -1.482 51.573 53.050 0.008 0.000 0.940 514 N CB 0.984 39.480 38.487 0.015 0.000 1.122 514 N HN 0.274 nan 8.380 nan 0.000 0.509 515 P HA -0.012 nan 4.420 nan 0.000 0.263 515 P C 0.429 177.730 177.300 0.001 0.000 1.175 515 P CA 0.213 63.312 63.100 -0.001 0.000 0.761 515 P CB 0.393 32.091 31.700 -0.003 0.000 0.794 516 M N -0.317 119.283 119.600 0.000 0.000 2.856 516 M HA -0.248 4.233 4.480 0.002 0.000 0.189 516 M C 0.346 176.648 176.300 0.003 0.000 0.612 516 M CA 1.404 56.704 55.300 0.001 0.000 0.673 516 M CB -2.197 30.404 32.600 0.001 0.000 2.440 516 M HN 0.501 nan 8.290 nan 0.000 0.437 517 D N -0.442 119.962 120.400 0.006 0.000 3.118 517 D HA 0.258 4.900 4.640 0.002 0.000 0.222 517 D C 0.190 176.498 176.300 0.014 0.000 1.470 517 D CA 1.565 55.571 54.000 0.010 0.000 1.347 517 D CB 0.737 41.544 40.800 0.012 0.000 1.221 517 D HN 0.580 nan 8.370 nan 0.000 0.326 518 C N 0.607 119.919 119.300 0.020 0.000 3.239 518 C HA 0.779 5.241 4.460 0.002 0.000 0.317 518 C C 0.053 175.063 174.990 0.033 0.000 1.310 518 C CA -1.280 57.757 59.018 0.032 0.000 1.371 518 C CB 0.316 28.084 27.740 0.047 0.000 1.714 518 C HN 0.355 nan 8.230 nan 0.000 0.473 519 L N 1.673 122.925 121.223 0.048 0.000 2.490 519 L HA 0.763 5.104 4.340 0.002 0.000 0.245 519 L C 0.667 177.580 176.870 0.071 0.000 1.185 519 L CA 0.009 54.871 54.840 0.036 0.000 0.813 519 L CB 1.063 43.143 42.059 0.035 0.000 1.233 519 L HN 1.103 nan 8.230 nan 0.000 0.489 520 A N 0.125 122.951 122.820 0.010 0.000 2.520 520 A HA 0.694 5.015 4.320 0.002 0.000 0.298 520 A C -1.929 175.590 177.584 -0.108 0.000 1.051 520 A CA -0.354 51.714 52.037 0.052 0.000 0.690 520 A CB 1.129 20.153 19.000 0.039 0.000 1.281 520 A HN 0.466 nan 8.150 nan 0.000 0.402 521 Y N 0.129 120.508 120.300 0.132 0.000 2.462 521 Y HA 0.725 5.276 4.550 0.002 0.000 0.346 521 Y C 0.297 176.268 175.900 0.119 0.000 0.976 521 Y CA -0.461 57.719 58.100 0.133 0.000 1.044 521 Y CB 2.283 40.844 38.460 0.168 0.000 1.230 521 Y HN 0.792 nan 8.280 nan 0.000 0.455 522 R N 2.636 123.279 120.500 0.240 0.000 2.387 522 R HA 0.597 4.938 4.340 0.002 0.000 0.314 522 R C -2.281 174.181 176.300 0.271 0.000 0.958 522 R CA -0.524 55.689 56.100 0.187 0.000 0.846 522 R CB 0.570 30.934 30.300 0.106 0.000 1.147 522 R HN 0.560 nan 8.270 nan 0.000 0.447 523 F N 4.339 124.323 119.950 0.056 0.000 2.828 523 F HA 0.387 4.915 4.527 0.002 0.000 0.355 523 F C -1.411 174.433 175.800 0.073 0.000 1.200 523 F CA -0.952 57.060 58.000 0.019 0.000 1.062 523 F CB 1.195 40.154 39.000 -0.068 0.000 1.351 523 F HN 0.551 nan 8.300 nan 0.000 0.504 524 D N 6.355 126.576 120.400 -0.299 0.000 2.255 524 D HA 0.452 5.093 4.640 0.002 0.000 0.249 524 D C -0.073 175.907 176.300 -0.534 0.000 1.078 524 D CA 0.257 54.089 54.000 -0.280 0.000 0.896 524 D CB 2.191 42.904 40.800 -0.144 0.000 1.194 524 D HN 0.422 nan 8.370 nan 0.000 0.429 525 I N 1.268 121.636 120.570 -0.337 0.000 2.433 525 I HA 0.236 4.407 4.170 0.002 0.000 0.292 525 I C -0.457 175.573 176.117 -0.145 0.000 1.001 525 I CA -1.002 60.109 61.300 -0.315 0.000 1.119 525 I CB 2.032 39.895 38.000 -0.228 0.000 1.289 525 I HN -0.096 nan 8.210 nan 0.000 0.438 526 V N 7.162 127.010 119.914 -0.109 0.000 2.357 526 V HA 0.430 4.551 4.120 0.002 0.000 0.284 526 V C 0.171 176.263 176.094 -0.003 0.000 1.018 526 V CA -0.472 61.799 62.300 -0.049 0.000 0.841 526 V CB 1.333 33.125 31.823 -0.051 0.000 0.991 526 V HN 0.497 nan 8.190 nan 0.000 0.437 527 L N 3.929 125.161 121.223 0.016 0.000 2.400 527 L HA 0.603 4.944 4.340 0.002 0.000 0.264 527 L C 0.750 177.658 176.870 0.064 0.000 1.061 527 L CA -1.027 53.844 54.840 0.051 0.000 0.799 527 L CB 0.897 42.990 42.059 0.058 0.000 1.240 527 L HN 0.504 nan 8.230 nan 0.000 0.461 528 R N 0.570 121.126 120.500 0.093 0.000 2.537 528 R HA 0.046 4.387 4.340 0.002 0.000 0.281 528 R C 0.299 176.715 176.300 0.192 0.000 0.988 528 R CA 0.030 56.207 56.100 0.127 0.000 1.077 528 R CB -0.031 30.370 30.300 0.169 0.000 0.932 528 R HN 0.813 nan 8.270 nan 0.000 0.409 529 G N 2.252 111.085 108.800 0.055 0.000 2.305 529 G HA2 -0.075 3.886 3.960 0.002 0.000 0.243 529 G HA3 -0.075 3.886 3.960 0.002 0.000 0.243 529 G C -0.469 174.605 174.900 0.290 0.000 1.288 529 G CA -0.283 44.840 45.100 0.038 0.000 0.901 529 G HN 0.589 nan 8.290 nan 0.000 0.516 530 Q N 1.292 121.285 119.800 0.322 0.000 2.307 530 Q HA 0.562 4.904 4.340 0.002 0.000 0.262 530 Q C 0.101 176.025 176.000 -0.127 0.000 0.961 530 Q CA -0.937 54.796 55.803 -0.117 0.000 0.882 530 Q CB 1.052 29.718 28.738 -0.119 0.000 1.264 530 Q HN 0.776 nan 8.270 nan 0.000 0.446 531 R N 0.195 120.522 120.500 -0.289 0.000 2.808 531 R HA 0.732 5.074 4.340 0.002 0.000 0.272 531 R C -1.198 174.918 176.300 -0.307 0.000 0.995 531 R CA -0.821 55.100 56.100 -0.299 0.000 0.917 531 R CB 0.774 30.928 30.300 -0.243 0.000 1.217 531 R HN 0.404 nan 8.270 nan 0.000 0.471 532 K N 0.598 120.840 120.400 -0.264 0.000 2.237 532 K HA 0.277 4.598 4.320 0.002 0.000 0.270 532 K C 0.341 176.770 176.600 -0.286 0.000 1.015 532 K CA 0.031 56.184 56.287 -0.223 0.000 0.949 532 K CB 0.178 32.581 32.500 -0.162 0.000 0.976 532 K HN 0.790 nan 8.250 nan 0.000 0.472 533 T N -0.474 113.939 114.554 -0.235 0.000 2.813 533 T HA 0.518 4.869 4.350 0.002 0.000 0.297 533 T C 0.062 174.637 174.700 -0.208 0.000 1.036 533 T CA 0.219 62.165 62.100 -0.257 0.000 1.044 533 T CB 0.206 68.995 68.868 -0.131 0.000 0.993 533 T HN 1.149 nan 8.240 nan 0.000 0.535 534 H N -1.664 117.372 119.070 -0.057 0.000 3.079 534 H HA 0.425 4.982 4.556 0.002 0.000 0.356 534 H C -0.464 174.850 175.328 -0.024 0.000 1.221 534 H CA -2.530 53.428 56.048 -0.149 0.000 1.185 534 H CB -0.433 29.283 29.762 -0.077 0.000 1.882 534 H HN 0.572 nan 8.280 nan 0.000 0.543 535 F N -0.710 119.328 119.950 0.146 0.000 3.056 535 F HA -0.266 4.262 4.527 0.002 0.000 0.266 535 F C 0.659 176.504 175.800 0.075 0.000 0.957 535 F CA 1.326 59.369 58.000 0.071 0.000 0.894 535 F CB -1.508 37.505 39.000 0.022 0.000 0.832 535 F HN 0.695 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.284 120.200 0.140 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.464 56.400 0.107 0.000 0.976 536 E CB 0.000 29.735 29.700 0.058 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440