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 3pcg_1_M DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.298 177.300 -0.003 0.000 1.155 301 P CA 0.000 63.098 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 -0.382 122.435 122.820 -0.004 0.000 2.371 302 A HA 0.650 4.971 4.320 0.002 0.000 0.257 302 A C 0.306 177.894 177.584 0.006 0.000 1.089 302 A CA 0.645 52.682 52.037 0.000 0.000 0.794 302 A CB -0.099 18.899 19.000 -0.002 0.000 1.029 302 A HN 0.979 nan 8.150 nan 0.000 0.488 303 Q N 0.443 120.249 119.800 0.010 0.000 2.345 303 Q HA 0.518 4.859 4.340 0.002 0.000 0.268 303 Q C -0.780 175.230 176.000 0.017 0.000 1.054 303 Q CA -0.347 55.461 55.803 0.009 0.000 0.835 303 Q CB 1.194 29.933 28.738 0.002 0.000 1.339 303 Q HN 0.833 nan 8.270 nan 0.000 0.447 304 D N 0.556 120.965 120.400 0.014 0.000 2.619 304 D HA 0.110 4.751 4.640 0.002 0.000 0.224 304 D C 0.308 176.606 176.300 -0.003 0.000 1.133 304 D CA 0.184 54.195 54.000 0.018 0.000 1.017 304 D CB -0.060 40.752 40.800 0.019 0.000 1.077 304 D HN 0.636 nan 8.370 nan 0.000 0.503 305 N N -0.299 118.394 118.700 -0.012 0.000 2.250 305 N HA 0.068 4.809 4.740 0.002 0.000 0.190 305 N C -0.230 175.228 175.510 -0.087 0.000 1.116 305 N CA -0.350 52.673 53.050 -0.045 0.000 0.881 305 N CB 0.622 39.086 38.487 -0.039 0.000 1.006 305 N HN -0.040 nan 8.380 nan 0.000 0.491 306 S N -0.228 115.413 115.700 -0.098 0.000 2.648 306 S HA 0.620 5.091 4.470 0.002 0.000 0.305 306 S C -0.585 173.868 174.600 -0.245 0.000 1.094 306 S CA -0.873 57.185 58.200 -0.236 0.000 0.983 306 S CB 1.908 64.895 63.200 -0.355 0.000 1.101 306 S HN 0.044 nan 8.310 nan 0.000 0.514 307 R N 0.261 120.513 120.500 -0.414 0.000 2.795 307 R HA 0.578 4.919 4.340 0.002 0.000 0.275 307 R C -1.783 174.210 176.300 -0.511 0.000 0.981 307 R CA -0.549 55.394 56.100 -0.262 0.000 0.917 307 R CB 1.174 31.380 30.300 -0.157 0.000 1.202 307 R HN 0.562 nan 8.270 nan 0.000 0.469 308 F N 0.135 120.101 119.950 0.026 0.000 2.520 308 F HA 0.329 4.857 4.527 0.001 0.000 0.322 308 F C 0.536 176.361 175.800 0.041 0.000 1.103 308 F CA -0.985 57.041 58.000 0.044 0.000 0.926 308 F CB 1.708 40.729 39.000 0.036 0.000 1.154 308 F HN 0.011 nan 8.300 nan 0.000 0.453 309 V N 4.867 124.890 119.914 0.181 0.000 2.720 309 V HA -0.092 4.029 4.120 0.002 0.000 0.307 309 V C 0.587 176.745 176.094 0.106 0.000 1.071 309 V CA -0.183 62.175 62.300 0.096 0.000 1.199 309 V CB -0.196 31.632 31.823 0.009 0.000 0.900 309 V HN 0.332 nan 8.190 nan 0.000 0.494 310 I N 5.105 125.721 120.570 0.077 0.000 2.710 310 I HA 0.097 4.268 4.170 0.002 0.000 0.286 310 I C 1.081 177.240 176.117 0.070 0.000 1.181 310 I CA 0.351 61.695 61.300 0.073 0.000 1.430 310 I CB -0.355 37.681 38.000 0.059 0.000 1.367 310 I HN 0.634 nan 8.210 nan 0.000 0.577 311 R N 3.278 123.826 120.500 0.080 0.000 2.590 311 R HA 0.008 4.349 4.340 0.002 0.000 0.274 311 R C -0.114 176.267 176.300 0.134 0.000 1.061 311 R CA -0.267 55.903 56.100 0.117 0.000 1.081 311 R CB 0.340 30.687 30.300 0.079 0.000 0.984 311 R HN 0.475 nan 8.270 nan 0.000 0.448 312 D N 2.328 122.844 120.400 0.194 0.000 2.456 312 D HA 0.069 4.710 4.640 0.002 0.000 0.219 312 D C 0.458 176.946 176.300 0.314 0.000 1.126 312 D CA -0.154 53.955 54.000 0.181 0.000 0.890 312 D CB 0.600 41.455 40.800 0.092 0.000 1.025 312 D HN 0.354 nan 8.370 nan 0.000 0.511 313 R N 2.404 123.037 120.500 0.221 0.000 2.316 313 R HA 0.064 4.405 4.340 0.002 0.000 0.202 313 R C 0.804 177.221 176.300 0.196 0.000 1.029 313 R CA 0.278 56.503 56.100 0.209 0.000 1.018 313 R CB 0.252 30.623 30.300 0.120 0.000 0.888 313 R HN 0.340 nan 8.270 nan 0.000 0.471 314 N N -0.378 118.439 118.700 0.195 0.000 2.373 314 N HA -0.099 4.642 4.740 0.002 0.000 0.181 314 N C 0.874 176.513 175.510 0.215 0.000 1.082 314 N CA 0.400 53.549 53.050 0.165 0.000 0.885 314 N CB 0.204 38.767 38.487 0.127 0.000 0.977 314 N HN 0.405 nan 8.380 nan 0.000 0.462 315 W N 1.958 123.274 121.300 0.027 0.000 2.539 315 W HA 0.022 4.682 4.660 -0.000 0.000 0.299 315 W C 0.519 176.988 176.519 -0.083 0.000 1.165 315 W CA 0.642 57.955 57.345 -0.054 0.000 1.400 315 W CB -0.232 29.163 29.460 -0.109 0.000 1.123 315 W HN -0.015 nan 8.180 nan 0.000 0.533 316 H N 1.594 120.759 119.070 0.158 0.000 2.745 316 H HA 0.063 4.621 4.556 0.002 0.000 0.373 316 H C -1.762 173.566 175.328 0.000 0.000 1.226 316 H CA -0.466 55.607 56.048 0.042 0.000 1.435 316 H CB -0.187 29.636 29.762 0.101 0.000 1.461 316 H HN -0.106 nan 8.280 nan 0.000 0.616 317 P HA 0.019 nan 4.420 nan 0.000 0.271 317 P C 0.107 177.466 177.300 0.098 0.000 1.218 317 P CA -0.284 62.858 63.100 0.070 0.000 0.780 317 P CB 1.083 32.826 31.700 0.071 0.000 0.901 318 K N 1.257 121.703 120.400 0.076 0.000 2.120 318 K HA 0.280 4.601 4.320 0.002 0.000 0.245 318 K C 1.532 178.174 176.600 0.070 0.000 1.024 318 K CA -0.279 56.051 56.287 0.071 0.000 0.906 318 K CB 0.283 32.817 32.500 0.057 0.000 1.051 318 K HN 0.437 nan 8.250 nan 0.000 0.491 319 A N 1.077 123.930 122.820 0.055 0.000 1.873 319 A HA -0.096 4.225 4.320 0.002 0.000 0.215 319 A C 0.778 178.386 177.584 0.041 0.000 1.186 319 A CA 0.976 53.040 52.037 0.046 0.000 0.616 319 A CB -0.185 18.832 19.000 0.030 0.000 0.823 319 A HN 0.408 nan 8.150 nan 0.000 0.442 320 L N 2.013 123.257 121.223 0.035 0.000 2.268 320 L HA 0.453 4.794 4.340 0.002 0.000 0.289 320 L C -0.158 176.737 176.870 0.042 0.000 1.064 320 L CA 0.771 55.627 54.840 0.026 0.000 0.824 320 L CB 0.623 42.692 42.059 0.017 0.000 1.202 320 L HN 0.267 nan 8.230 nan 0.000 0.433 321 T N 2.868 117.456 114.554 0.057 0.000 3.198 321 T HA 0.375 4.726 4.350 0.002 0.000 0.352 321 T C -2.019 172.737 174.700 0.093 0.000 1.197 321 T CA -1.345 60.806 62.100 0.085 0.000 1.427 321 T CB 0.879 69.824 68.868 0.128 0.000 0.983 321 T HN 0.372 nan 8.240 nan 0.000 0.560 322 P HA -0.130 nan 4.420 nan 0.000 0.218 322 P C 0.991 178.327 177.300 0.061 0.000 1.146 322 P CA 1.116 64.239 63.100 0.039 0.000 0.820 322 P CB 0.150 31.862 31.700 0.020 0.000 0.778 323 D N -2.371 118.081 120.400 0.087 0.000 2.219 323 D HA -0.135 4.506 4.640 0.002 0.000 0.205 323 D C 0.521 176.933 176.300 0.187 0.000 0.970 323 D CA 0.861 54.917 54.000 0.094 0.000 0.851 323 D CB -0.537 40.309 40.800 0.075 0.000 0.943 323 D HN 0.227 nan 8.370 nan 0.000 0.488 324 Y N 2.523 122.867 120.300 0.075 0.000 2.676 324 Y HA 0.175 4.726 4.550 0.002 0.000 0.338 324 Y C 1.090 177.052 175.900 0.104 0.000 1.057 324 Y CA -1.143 57.049 58.100 0.154 0.000 1.314 324 Y CB -0.265 38.295 38.460 0.166 0.000 1.164 324 Y HN -0.249 nan 8.280 nan 0.000 0.509 325 K N 1.474 121.942 120.400 0.113 0.000 2.077 325 K HA -0.207 4.114 4.320 0.002 0.000 0.213 325 K C 1.544 178.058 176.600 -0.143 0.000 1.051 325 K CA 2.341 58.610 56.287 -0.030 0.000 0.929 325 K CB -0.118 32.368 32.500 -0.022 0.000 0.715 325 K HN 0.527 nan 8.250 nan 0.000 0.451 326 T N 0.802 115.194 114.554 -0.270 0.000 2.962 326 T HA -0.119 4.232 4.350 0.002 0.000 0.270 326 T C 2.049 176.535 174.700 -0.356 0.000 1.088 326 T CA 1.470 63.394 62.100 -0.293 0.000 1.127 326 T CB -0.233 68.483 68.868 -0.254 0.000 0.883 326 T HN 0.421 nan 8.240 nan 0.000 0.493 327 S N 1.284 116.671 115.700 -0.521 0.000 2.447 327 S HA -0.038 4.433 4.470 0.002 0.000 0.233 327 S C 1.978 176.496 174.600 -0.136 0.000 1.006 327 S CA 0.444 58.469 58.200 -0.292 0.000 0.957 327 S CB -0.756 62.315 63.200 -0.214 0.000 0.773 327 S HN 0.508 nan 8.310 nan 0.000 0.507 328 I N 2.249 122.750 120.570 -0.116 0.000 2.069 328 I HA -0.215 3.956 4.170 0.002 0.000 0.237 328 I C 3.007 179.093 176.117 -0.050 0.000 1.053 328 I CA 1.679 62.942 61.300 -0.062 0.000 1.311 328 I CB -0.622 37.349 38.000 -0.047 0.000 1.030 328 I HN 0.478 nan 8.210 nan 0.000 0.398 329 A N 0.142 122.928 122.820 -0.057 0.000 2.167 329 A HA 0.006 4.327 4.320 0.002 0.000 0.214 329 A C 1.825 179.385 177.584 -0.040 0.000 1.151 329 A CA 0.619 52.631 52.037 -0.041 0.000 0.735 329 A CB -0.306 18.671 19.000 -0.038 0.000 0.802 329 A HN 0.382 nan 8.150 nan 0.000 0.467 330 R N 0.570 121.036 120.500 -0.055 0.000 2.609 330 R HA 0.167 4.508 4.340 0.002 0.000 0.326 330 R C -0.547 175.735 176.300 -0.030 0.000 1.090 330 R CA 0.396 56.470 56.100 -0.043 0.000 1.072 330 R CB 0.251 30.520 30.300 -0.052 0.000 1.330 330 R HN 0.463 nan 8.270 nan 0.000 0.572 331 S N 0.544 116.229 115.700 -0.025 0.000 2.502 331 S HA 0.533 5.004 4.470 0.002 0.000 0.304 331 S C -2.346 172.251 174.600 -0.005 0.000 1.097 331 S CA -1.657 56.537 58.200 -0.010 0.000 1.045 331 S CB 2.063 65.257 63.200 -0.009 0.000 1.019 331 S HN -0.049 nan 8.310 nan 0.000 0.481 332 P HA 0.294 nan 4.420 nan 0.000 0.269 332 P C 0.078 177.380 177.300 0.004 0.000 1.209 332 P CA -0.507 62.595 63.100 0.002 0.000 0.776 332 P CB 0.656 32.360 31.700 0.005 0.000 0.876 333 R N 0.137 120.639 120.500 0.003 0.000 2.265 333 R HA 0.120 4.461 4.340 0.002 0.000 0.194 333 R C 0.689 176.993 176.300 0.007 0.000 0.931 333 R CA 0.426 56.529 56.100 0.005 0.000 1.032 333 R CB 0.194 30.495 30.300 0.002 0.000 0.980 333 R HN 0.578 nan 8.270 nan 0.000 0.497 334 Q N 0.418 120.223 119.800 0.007 0.000 2.230 334 Q HA 0.432 4.773 4.340 0.002 0.000 0.248 334 Q C -0.277 175.729 176.000 0.011 0.000 0.915 334 Q CA -0.373 55.435 55.803 0.008 0.000 0.900 334 Q CB 1.505 30.248 28.738 0.007 0.000 1.229 334 Q HN 0.054 nan 8.270 nan 0.000 0.439 335 A N 2.311 125.138 122.820 0.012 0.000 2.466 335 A HA 0.255 4.576 4.320 0.002 0.000 0.238 335 A C 0.119 177.712 177.584 0.014 0.000 1.074 335 A CA -0.312 51.734 52.037 0.015 0.000 0.774 335 A CB 0.075 19.085 19.000 0.016 0.000 1.015 335 A HN 0.683 nan 8.150 nan 0.000 0.498 336 L N 1.423 122.655 121.223 0.016 0.000 2.439 336 L HA 0.205 4.546 4.340 0.002 0.000 0.269 336 L C -0.189 176.690 176.870 0.015 0.000 1.179 336 L CA -0.494 54.355 54.840 0.014 0.000 0.828 336 L CB 0.682 42.750 42.059 0.015 0.000 1.106 336 L HN 0.407 nan 8.230 nan 0.000 0.467 337 V N 2.156 122.078 119.914 0.014 0.000 2.406 337 V HA 0.132 4.253 4.120 0.002 0.000 0.272 337 V C 0.370 176.475 176.094 0.017 0.000 1.043 337 V CA -0.334 61.975 62.300 0.015 0.000 0.915 337 V CB 1.202 33.033 31.823 0.013 0.000 0.988 337 V HN 0.803 nan 8.190 nan 0.000 0.466 338 S N 6.543 122.255 115.700 0.020 0.000 2.565 338 S HA 0.669 5.140 4.470 0.002 0.000 0.274 338 S C -0.128 174.486 174.600 0.024 0.000 1.309 338 S CA -0.372 57.842 58.200 0.024 0.000 1.043 338 S CB 0.666 63.883 63.200 0.027 0.000 0.939 338 S HN 0.704 nan 8.310 nan 0.000 0.504 339 I N -0.378 120.207 120.570 0.026 0.000 2.647 339 I HA 0.644 4.815 4.170 0.002 0.000 0.295 339 I C -2.809 173.328 176.117 0.034 0.000 1.078 339 I CA -2.752 58.564 61.300 0.027 0.000 1.048 339 I CB 1.174 39.188 38.000 0.023 0.000 1.239 339 I HN 0.312 nan 8.210 nan 0.000 0.421 340 P HA 0.179 nan 4.420 nan 0.000 0.268 340 P C -1.034 176.294 177.300 0.046 0.000 1.208 340 P CA -0.132 62.992 63.100 0.041 0.000 0.777 340 P CB 0.473 32.196 31.700 0.037 0.000 0.875 341 Q N 0.493 120.328 119.800 0.058 0.000 2.314 341 Q HA 0.409 4.750 4.340 0.002 0.000 0.258 341 Q C 0.254 176.289 176.000 0.058 0.000 0.954 341 Q CA -0.024 55.821 55.803 0.071 0.000 0.890 341 Q CB 0.735 29.537 28.738 0.107 0.000 1.210 341 Q HN 0.629 nan 8.270 nan 0.000 0.410 342 S N 1.284 117.017 115.700 0.055 0.000 2.740 342 S HA 0.397 4.868 4.470 0.002 0.000 0.300 342 S C 0.648 175.278 174.600 0.050 0.000 1.147 342 S CA -0.918 57.308 58.200 0.044 0.000 0.871 342 S CB 0.530 63.749 63.200 0.032 0.000 1.173 342 S HN 0.762 nan 8.310 nan 0.000 0.510 343 I N 1.168 121.761 120.570 0.038 0.000 2.454 343 I HA -0.153 4.018 4.170 0.002 0.000 0.254 343 I C 2.000 178.136 176.117 0.033 0.000 1.156 343 I CA 1.266 62.589 61.300 0.038 0.000 1.433 343 I CB -0.364 37.651 38.000 0.025 0.000 1.082 343 I HN 0.754 nan 8.210 nan 0.000 0.432 344 S N 0.654 116.370 115.700 0.026 0.000 2.368 344 S HA -0.194 4.277 4.470 0.002 0.000 0.225 344 S C 1.618 176.228 174.600 0.016 0.000 1.030 344 S CA 1.631 59.841 58.200 0.017 0.000 0.999 344 S CB -0.105 63.104 63.200 0.014 0.000 0.844 344 S HN 0.509 nan 8.310 nan 0.000 0.459 345 E N 0.123 120.338 120.200 0.026 0.000 2.340 345 E HA 0.035 4.386 4.350 0.002 0.000 0.194 345 E C 2.032 178.646 176.600 0.022 0.000 0.996 345 E CA 0.940 57.350 56.400 0.017 0.000 0.869 345 E CB -0.184 29.533 29.700 0.029 0.000 0.835 345 E HN 0.609 nan 8.360 nan 0.000 0.493 346 T N -1.909 112.699 114.554 0.091 0.000 3.107 346 T HA 0.086 4.437 4.350 0.002 0.000 0.249 346 T C 0.872 175.675 174.700 0.171 0.000 1.096 346 T CA 0.295 62.524 62.100 0.215 0.000 1.012 346 T CB -0.320 68.728 68.868 0.300 0.000 0.977 346 T HN 0.129 nan 8.240 nan 0.000 0.527 347 T N -1.957 112.635 114.554 0.063 0.000 2.927 347 T HA 0.816 5.167 4.350 0.002 0.000 0.286 347 T C 0.092 174.785 174.700 -0.011 0.000 1.040 347 T CA -0.413 61.709 62.100 0.037 0.000 1.010 347 T CB 1.831 70.713 68.868 0.024 0.000 1.177 347 T HN 0.608 nan 8.240 nan 0.000 0.546 348 G N 0.240 109.025 108.800 -0.025 0.000 2.451 348 G HA2 0.590 4.551 3.960 0.002 0.000 0.292 348 G HA3 0.590 4.551 3.960 0.002 0.000 0.292 348 G C -3.179 171.660 174.900 -0.101 0.000 1.427 348 G CA -1.037 44.033 45.100 -0.049 0.000 0.792 348 G HN 0.801 nan 8.290 nan 0.000 0.498 349 P HA 0.255 nan 4.420 nan 0.000 0.275 349 P C -1.051 175.952 177.300 -0.493 0.000 1.228 349 P CA -0.421 62.432 63.100 -0.411 0.000 0.786 349 P CB 1.157 32.494 31.700 -0.605 0.000 0.927 350 N N 2.034 120.430 118.700 -0.507 0.000 2.446 350 N HA 0.182 4.923 4.740 0.002 0.000 0.265 350 N C -0.708 174.541 175.510 -0.435 0.000 0.975 350 N CA -0.468 52.383 53.050 -0.330 0.000 0.928 350 N CB 0.422 38.807 38.487 -0.170 0.000 1.160 350 N HN 0.140 nan 8.380 nan 0.000 0.495 351 F N 1.491 121.452 119.950 0.017 0.000 2.645 351 F HA 0.229 4.757 4.527 0.002 0.000 0.300 351 F C 2.062 177.886 175.800 0.039 0.000 1.115 351 F CA -0.263 57.761 58.000 0.040 0.000 1.355 351 F CB 0.154 39.227 39.000 0.121 0.000 1.026 351 F HN 0.426 nan 8.300 nan 0.000 0.536 352 S N -0.748 114.956 115.700 0.007 0.000 2.402 352 S HA -0.243 4.228 4.470 0.002 0.000 0.233 352 S C 1.286 175.816 174.600 -0.116 0.000 1.030 352 S CA 1.545 59.687 58.200 -0.097 0.000 1.003 352 S CB -0.529 62.496 63.200 -0.291 0.000 0.813 352 S HN 0.595 nan 8.310 nan 0.000 0.477 353 H N -0.598 118.531 119.070 0.099 0.000 2.517 353 H HA 0.355 4.912 4.556 0.002 0.000 0.282 353 H C -0.012 175.300 175.328 -0.027 0.000 1.023 353 H CA -0.653 55.419 56.048 0.041 0.000 1.169 353 H CB 0.128 29.899 29.762 0.016 0.000 1.454 353 H HN 0.158 nan 8.280 nan 0.000 0.556 354 L N 1.391 122.597 121.223 -0.029 0.000 2.426 354 L HA 0.277 4.618 4.340 0.002 0.000 0.271 354 L C 0.854 177.422 176.870 -0.503 0.000 1.169 354 L CA -0.062 54.593 54.840 -0.308 0.000 0.836 354 L CB 0.761 42.556 42.059 -0.439 0.000 1.112 354 L HN 0.148 nan 8.230 nan 0.000 0.465 355 G N 4.619 113.211 108.800 -0.347 0.000 2.546 355 G HA2 0.356 4.317 3.960 0.002 0.000 0.320 355 G HA3 0.356 4.317 3.960 0.002 0.000 0.320 355 G C -0.739 174.022 174.900 -0.233 0.000 0.984 355 G CA -0.371 44.611 45.100 -0.196 0.000 1.183 355 G HN 0.408 nan 8.290 nan 0.000 0.443 356 F N 1.693 121.666 119.950 0.038 0.000 2.412 356 F HA 0.476 5.004 4.527 0.002 0.000 0.348 356 F C 1.307 177.119 175.800 0.019 0.000 1.102 356 F CA -0.371 57.648 58.000 0.031 0.000 1.196 356 F CB 1.322 40.337 39.000 0.025 0.000 1.144 356 F HN 0.483 nan 8.300 nan 0.000 0.541 357 G N 0.763 109.686 108.800 0.205 0.000 2.606 357 G HA2 0.380 4.341 3.960 0.002 0.000 0.252 357 G HA3 0.380 4.341 3.960 0.002 0.000 0.252 357 G C 0.787 175.735 174.900 0.080 0.000 1.206 357 G CA -0.185 44.978 45.100 0.105 0.000 0.861 357 G HN 0.914 nan 8.290 nan 0.000 0.561 358 A N -0.025 122.753 122.820 -0.069 0.000 2.019 358 A HA -0.053 4.268 4.320 0.002 0.000 0.219 358 A C 1.480 178.946 177.584 -0.197 0.000 1.164 358 A CA 1.285 53.194 52.037 -0.213 0.000 0.644 358 A CB -0.295 18.452 19.000 -0.421 0.000 0.805 358 A HN 0.652 nan 8.150 nan 0.000 0.449 359 H N -1.086 118.103 119.070 0.197 0.000 2.512 359 H HA 0.137 4.694 4.556 0.002 0.000 0.276 359 H C 0.224 175.678 175.328 0.211 0.000 1.126 359 H CA -0.191 55.957 56.048 0.166 0.000 1.060 359 H CB 0.051 29.860 29.762 0.078 0.000 1.646 359 H HN 0.380 nan 8.280 nan 0.000 0.571 360 D N 0.607 121.236 120.400 0.382 0.000 2.158 360 D HA -0.169 4.472 4.640 0.002 0.000 0.197 360 D C 1.762 178.296 176.300 0.389 0.000 0.995 360 D CA 1.492 55.697 54.000 0.341 0.000 0.846 360 D CB -0.092 40.904 40.800 0.325 0.000 0.941 360 D HN 0.775 nan 8.370 nan 0.000 0.456 361 H N -2.537 116.658 119.070 0.209 0.000 2.549 361 H HA 0.272 4.829 4.556 0.002 0.000 0.279 361 H C -0.363 175.160 175.328 0.325 0.000 1.018 361 H CA -0.423 55.807 56.048 0.303 0.000 1.175 361 H CB 0.341 30.115 29.762 0.021 0.000 1.485 361 H HN -0.202 nan 8.280 nan 0.000 0.543 362 D N 1.108 121.384 120.400 -0.207 0.000 2.464 362 D HA 0.084 4.725 4.640 0.002 0.000 0.243 362 D C 0.457 176.777 176.300 0.033 0.000 1.104 362 D CA -0.641 53.269 54.000 -0.151 0.000 0.883 362 D CB 1.127 41.755 40.800 -0.288 0.000 1.050 362 D HN 0.199 nan 8.370 nan 0.000 0.524 363 L N 3.271 124.554 121.223 0.101 0.000 2.456 363 L HA -0.040 4.301 4.340 0.002 0.000 0.224 363 L C 1.938 178.913 176.870 0.176 0.000 1.148 363 L CA 0.589 55.495 54.840 0.111 0.000 0.825 363 L CB -0.264 41.878 42.059 0.138 0.000 0.937 363 L HN 0.456 nan 8.230 nan 0.000 0.450 364 L N -1.486 119.822 121.223 0.142 0.000 2.240 364 L HA -0.028 4.313 4.340 0.002 0.000 0.211 364 L C 1.858 178.767 176.870 0.066 0.000 1.106 364 L CA 1.537 56.453 54.840 0.126 0.000 0.793 364 L CB -0.275 41.826 42.059 0.071 0.000 0.927 364 L HN 0.209 nan 8.230 nan 0.000 0.446 365 L N -0.909 120.313 121.223 -0.002 0.000 2.749 365 L HA 0.135 4.476 4.340 0.002 0.000 0.242 365 L C 1.331 178.175 176.870 -0.042 0.000 1.103 365 L CA 0.104 54.885 54.840 -0.097 0.000 0.906 365 L CB -0.132 41.706 42.059 -0.368 0.000 1.228 365 L HN 0.310 nan 8.230 nan 0.000 0.517 366 N N 0.261 118.994 118.700 0.055 0.000 2.461 366 N HA -0.082 4.659 4.740 0.002 0.000 0.188 366 N C 0.139 175.729 175.510 0.134 0.000 1.134 366 N CA 0.200 53.320 53.050 0.118 0.000 0.878 366 N CB 0.014 38.595 38.487 0.158 0.000 0.972 366 N HN 0.189 nan 8.380 nan 0.000 0.456 372 L N 1.323 122.574 121.223 0.046 0.000 2.399 372 L HA 0.603 4.944 4.340 0.002 0.000 0.266 372 L C -1.731 175.176 176.870 0.061 0.000 1.114 372 L CA -2.120 52.751 54.840 0.052 0.000 0.804 372 L CB 0.846 42.922 42.059 0.029 0.000 1.146 372 L HN 0.312 nan 8.230 nan 0.000 0.451 373 P HA 0.324 nan 4.420 nan 0.000 0.276 373 P C -0.602 176.679 177.300 -0.031 0.000 1.252 373 P CA -0.325 62.804 63.100 0.048 0.000 0.802 373 P CB 0.707 32.459 31.700 0.086 0.000 1.035 374 I N 0.416 120.942 120.570 -0.073 0.000 2.385 374 I HA 0.662 4.833 4.170 0.002 0.000 0.294 374 I C 0.857 176.884 176.117 -0.150 0.000 0.988 374 I CA 0.440 61.689 61.300 -0.085 0.000 1.265 374 I CB 0.933 38.895 38.000 -0.064 0.000 1.388 374 I HN 0.592 nan 8.210 nan 0.000 0.480 375 G N 4.246 112.970 108.800 -0.126 0.000 2.347 375 G HA2 0.003 3.964 3.960 0.002 0.000 0.321 375 G HA3 0.003 3.964 3.960 0.002 0.000 0.321 375 G C -1.383 173.446 174.900 -0.118 0.000 1.412 375 G CA -1.032 43.974 45.100 -0.157 0.000 0.990 375 G HN 0.555 nan 8.290 nan 0.000 0.637 376 E N 0.791 120.919 120.200 -0.122 0.000 2.292 376 E HA 0.255 4.606 4.350 0.002 0.000 0.265 376 E C 0.412 176.977 176.600 -0.057 0.000 1.093 376 E CA 0.024 56.377 56.400 -0.078 0.000 0.922 376 E CB 0.676 30.322 29.700 -0.090 0.000 1.001 376 E HN 0.380 nan 8.360 nan 0.000 0.444 377 R N 3.402 123.890 120.500 -0.021 0.000 2.401 377 R HA 0.320 4.661 4.340 0.002 0.000 0.299 377 R C 0.333 176.665 176.300 0.053 0.000 1.064 377 R CA 0.155 56.262 56.100 0.012 0.000 1.000 377 R CB 0.100 30.412 30.300 0.019 0.000 0.973 377 R HN 0.547 nan 8.270 nan 0.000 0.438 378 I N -1.064 119.560 120.570 0.091 0.000 3.006 378 I HA 0.524 4.695 4.170 0.002 0.000 0.306 378 I C -0.903 175.330 176.117 0.193 0.000 1.250 378 I CA -1.308 60.090 61.300 0.163 0.000 0.996 378 I CB 2.079 40.232 38.000 0.254 0.000 1.261 378 I HN 0.413 nan 8.210 nan 0.000 0.442 379 I N 3.816 124.515 120.570 0.215 0.000 2.377 379 I HA 0.467 4.638 4.170 0.002 0.000 0.293 379 I C -0.675 175.631 176.117 0.315 0.000 0.987 379 I CA -1.014 60.423 61.300 0.229 0.000 1.185 379 I CB 2.045 40.138 38.000 0.154 0.000 1.341 379 I HN 0.304 nan 8.210 nan 0.000 0.455 380 V N 5.935 126.083 119.914 0.391 0.000 2.384 380 V HA 0.815 4.936 4.120 0.002 0.000 0.287 380 V C 0.037 176.384 176.094 0.422 0.000 1.020 380 V CA -0.335 62.254 62.300 0.482 0.000 0.850 380 V CB 1.164 33.344 31.823 0.595 0.000 0.987 380 V HN 0.851 nan 8.190 nan 0.000 0.436 381 A N 3.479 126.422 122.820 0.205 0.000 2.566 381 A HA 1.084 5.405 4.320 0.002 0.000 0.292 381 A C -0.068 177.342 177.584 -0.290 0.000 1.112 381 A CA -0.084 51.835 52.037 -0.197 0.000 0.707 381 A CB 2.230 21.179 19.000 -0.084 0.000 1.302 381 A HN 1.545 nan 8.150 nan 0.000 0.409 382 G N -0.393 108.012 108.800 -0.658 0.000 2.325 382 G HA2 0.526 4.487 3.960 0.002 0.000 0.295 382 G HA3 0.526 4.487 3.960 0.002 0.000 0.295 382 G C -1.631 173.127 174.900 -0.238 0.000 1.274 382 G CA -0.737 44.217 45.100 -0.244 0.000 0.857 382 G HN 0.737 nan 8.290 nan 0.000 0.499 383 R N -0.978 119.429 120.500 -0.156 0.000 2.750 383 R HA 0.678 5.019 4.340 0.002 0.000 0.281 383 R C -1.211 175.030 176.300 -0.099 0.000 0.972 383 R CA -0.653 55.247 56.100 -0.333 0.000 0.912 383 R CB 2.364 32.323 30.300 -0.569 0.000 1.187 383 R HN 0.370 nan 8.270 nan 0.000 0.464 384 V N 4.892 124.761 119.914 -0.076 0.000 2.347 384 V HA 0.378 4.499 4.120 0.002 0.000 0.280 384 V C 0.073 176.129 176.094 -0.064 0.000 1.021 384 V CA -0.517 61.763 62.300 -0.032 0.000 0.847 384 V CB 1.131 32.974 31.823 0.034 0.000 0.990 384 V HN 0.586 nan 8.190 nan 0.000 0.444 385 V N 1.564 121.443 119.914 -0.059 0.000 3.156 385 V HA 0.886 5.007 4.120 0.002 0.000 0.311 385 V C -0.787 175.306 176.094 -0.002 0.000 1.208 385 V CA -0.843 61.437 62.300 -0.034 0.000 1.063 385 V CB 2.338 34.132 31.823 -0.049 0.000 1.098 385 V HN 0.752 nan 8.190 nan 0.000 0.452 386 D N -0.547 119.870 120.400 0.028 0.000 2.494 386 D HA 0.323 4.964 4.640 0.002 0.000 0.259 386 D C 0.777 177.068 176.300 -0.015 0.000 1.109 386 D CA -0.499 53.528 54.000 0.045 0.000 1.040 386 D CB 1.308 42.185 40.800 0.128 0.000 1.175 386 D HN 0.598 nan 8.370 nan 0.000 0.584 387 Q N -1.106 118.638 119.800 -0.093 0.000 2.197 387 Q HA -0.198 4.143 4.340 0.002 0.000 0.207 387 Q C 1.189 177.012 176.000 -0.295 0.000 0.984 387 Q CA 1.556 57.211 55.803 -0.247 0.000 0.869 387 Q CB -0.385 28.142 28.738 -0.352 0.000 0.906 387 Q HN 0.549 nan 8.270 nan 0.000 0.426 388 Y N -0.995 119.294 120.300 -0.019 0.000 2.561 388 Y HA 0.100 4.651 4.550 0.002 0.000 0.291 388 Y C 1.655 177.542 175.900 -0.023 0.000 1.141 388 Y CA 0.710 58.797 58.100 -0.023 0.000 1.303 388 Y CB 0.315 38.761 38.460 -0.024 0.000 1.015 388 Y HN 0.218 nan 8.280 nan 0.000 0.547 389 G N 0.304 109.154 108.800 0.083 0.000 2.141 389 G HA2 -0.277 3.684 3.960 0.002 0.000 0.231 389 G HA3 -0.277 3.684 3.960 0.002 0.000 0.231 389 G C 0.194 175.120 174.900 0.043 0.000 0.984 389 G CA -0.093 45.030 45.100 0.039 0.000 0.660 389 G HN 0.296 nan 8.290 nan 0.000 0.525 390 K N 1.375 121.818 120.400 0.071 0.000 2.234 390 K HA 0.473 4.794 4.320 0.002 0.000 0.282 390 K C -2.138 174.478 176.600 0.026 0.000 1.039 390 K CA -1.894 54.423 56.287 0.050 0.000 0.928 390 K CB 1.393 33.937 32.500 0.072 0.000 1.039 390 K HN 0.067 nan 8.250 nan 0.000 0.470 391 P HA -0.002 nan 4.420 nan 0.000 0.269 391 P C -0.780 176.525 177.300 0.007 0.000 1.215 391 P CA -0.311 62.776 63.100 -0.022 0.000 0.780 391 P CB 0.683 32.363 31.700 -0.032 0.000 0.898 392 V N 4.289 124.206 119.914 0.005 0.000 2.257 392 V HA 0.253 4.375 4.120 0.002 0.000 0.269 392 V C -1.789 174.327 176.094 0.036 0.000 1.040 392 V CA -1.751 60.571 62.300 0.036 0.000 0.813 392 V CB 0.755 32.608 31.823 0.050 0.000 1.065 392 V HN 0.578 nan 8.190 nan 0.000 0.457 393 P HA 0.252 nan 4.420 nan 0.000 0.276 393 P C -0.050 177.281 177.300 0.052 0.000 1.244 393 P CA -0.289 62.836 63.100 0.042 0.000 0.801 393 P CB 0.489 32.211 31.700 0.037 0.000 1.006 394 N N -2.524 116.208 118.700 0.052 0.000 2.716 394 N HA -0.161 4.580 4.740 0.002 0.000 0.250 394 N C -0.263 175.306 175.510 0.099 0.000 1.033 394 N CA 0.830 53.917 53.050 0.063 0.000 0.727 394 N CB -1.558 36.956 38.487 0.046 0.000 0.950 394 N HN 0.457 nan 8.380 nan 0.000 0.541 395 T N 0.188 114.805 114.554 0.106 0.000 2.895 395 T HA 0.536 4.887 4.350 0.002 0.000 0.283 395 T C -0.432 174.363 174.700 0.159 0.000 1.014 395 T CA -0.726 61.461 62.100 0.145 0.000 1.037 395 T CB 1.054 69.991 68.868 0.116 0.000 1.006 395 T HN 0.193 nan 8.240 nan 0.000 0.468 396 L N 5.564 126.918 121.223 0.218 0.000 2.281 396 L HA 0.540 4.881 4.340 0.002 0.000 0.285 396 L C -0.939 176.005 176.870 0.124 0.000 1.074 396 L CA 0.064 55.003 54.840 0.165 0.000 0.817 396 L CB 0.620 42.733 42.059 0.091 0.000 1.168 396 L HN 0.372 nan 8.230 nan 0.000 0.434 397 V N 5.384 125.370 119.914 0.121 0.000 2.378 397 V HA 0.474 4.595 4.120 0.002 0.000 0.288 397 V C -0.269 175.956 176.094 0.219 0.000 1.016 397 V CA -0.683 61.716 62.300 0.165 0.000 0.840 397 V CB 1.364 33.267 31.823 0.134 0.000 0.994 397 V HN 0.756 nan 8.190 nan 0.000 0.431 398 E N 5.070 125.351 120.200 0.135 0.000 2.227 398 E HA 0.834 5.185 4.350 0.002 0.000 0.268 398 E C -0.723 175.809 176.600 -0.114 0.000 0.907 398 E CA -0.857 55.593 56.400 0.084 0.000 0.786 398 E CB 2.492 32.257 29.700 0.108 0.000 1.191 398 E HN 0.729 nan 8.360 nan 0.000 0.411 399 M N 0.398 119.852 119.600 -0.244 0.000 2.520 399 M HA 0.753 5.234 4.480 0.002 0.000 0.283 399 M C -1.980 174.288 176.300 -0.055 0.000 1.237 399 M CA -0.683 54.298 55.300 -0.530 0.000 0.885 399 M CB 1.390 33.129 32.600 -1.435 0.000 1.727 399 M HN 0.602 nan 8.290 nan 0.000 0.468 400 W N 0.982 122.152 121.300 -0.216 0.000 3.296 400 W HA 0.826 5.488 4.660 0.003 0.000 0.314 400 W C -2.011 174.588 176.519 0.133 0.000 1.238 400 W CA -0.384 56.934 57.345 -0.045 0.000 1.193 400 W CB 0.843 30.287 29.460 -0.027 0.000 1.383 400 W HN 1.205 nan 8.180 nan 0.000 0.545 401 Q N 1.887 121.842 119.800 0.258 0.000 2.738 401 Q HA 0.771 5.112 4.340 0.002 0.000 0.301 401 Q C -1.337 174.650 176.000 -0.022 0.000 0.901 401 Q CA -1.136 54.754 55.803 0.145 0.000 0.756 401 Q CB 1.423 30.165 28.738 0.008 0.000 1.463 401 Q HN 0.983 nan 8.270 nan 0.000 0.432 402 A N 1.099 123.592 122.820 -0.544 0.000 2.249 402 A HA 0.577 4.898 4.320 0.002 0.000 0.281 402 A C -0.171 177.309 177.584 -0.174 0.000 1.127 402 A CA 0.010 51.625 52.037 -0.704 0.000 0.833 402 A CB -0.019 18.398 19.000 -0.972 0.000 1.140 402 A HN 0.842 nan 8.150 nan 0.000 0.502 403 N N -0.923 117.681 118.700 -0.160 0.000 2.431 403 N HA 0.405 5.146 4.740 0.002 0.000 0.289 403 N C 0.898 176.224 175.510 -0.307 0.000 1.277 403 N CA 0.184 53.048 53.050 -0.310 0.000 0.972 403 N CB 0.010 38.396 38.487 -0.168 0.000 1.143 403 N HN 0.611 nan 8.380 nan 0.000 0.578 404 A N -1.359 121.250 122.820 -0.351 0.000 2.024 404 A HA 0.025 4.346 4.320 0.002 0.000 0.220 404 A C 1.727 179.237 177.584 -0.124 0.000 1.164 404 A CA 1.751 53.642 52.037 -0.243 0.000 0.643 404 A CB -1.447 17.412 19.000 -0.235 0.000 0.806 404 A HN 0.823 nan 8.150 nan 0.000 0.451 405 G N -2.557 106.202 108.800 -0.068 0.000 3.233 405 G HA2 0.402 4.363 3.960 0.002 0.000 0.234 405 G HA3 0.402 4.363 3.960 0.002 0.000 0.234 405 G C 1.019 176.024 174.900 0.175 0.000 1.137 405 G CA 0.442 45.567 45.100 0.042 0.000 0.763 405 G HN 1.588 nan 8.290 nan 0.000 0.549 406 G N -0.290 108.560 108.800 0.082 0.000 2.132 406 G HA2 -0.247 3.714 3.960 0.002 0.000 0.234 406 G HA3 -0.247 3.714 3.960 0.002 0.000 0.234 406 G C 0.312 175.236 174.900 0.040 0.000 0.989 406 G CA 0.175 45.352 45.100 0.129 0.000 0.676 406 G HN 0.673 nan 8.290 nan 0.000 0.522 407 R N -0.049 120.461 120.500 0.016 0.000 2.312 407 R HA 0.678 5.019 4.340 0.002 0.000 0.311 407 R C -0.467 175.788 176.300 -0.075 0.000 1.004 407 R CA -0.830 55.294 56.100 0.040 0.000 0.902 407 R CB 0.170 30.509 30.300 0.065 0.000 1.073 407 R HN 0.168 nan 8.270 nan 0.000 0.457 408 Y N 2.159 122.450 120.300 -0.016 0.000 2.352 408 Y HA 0.385 4.935 4.550 0.001 0.000 0.326 408 Y C 0.771 176.688 175.900 0.029 0.000 1.166 408 Y CA -0.475 57.626 58.100 0.002 0.000 1.182 408 Y CB 1.387 39.827 38.460 -0.034 0.000 1.216 408 Y HN 0.398 nan 8.280 nan 0.000 0.474 409 R N 3.427 124.049 120.500 0.202 0.000 3.171 409 R HA 0.146 4.487 4.340 0.002 0.000 0.241 409 R C -1.412 174.959 176.300 0.118 0.000 1.421 409 R CA 0.005 56.153 56.100 0.081 0.000 1.444 409 R CB -0.496 29.761 30.300 -0.071 0.000 1.247 409 R HN 0.656 nan 8.270 nan 0.000 0.636 410 H N 1.835 120.927 119.070 0.036 0.000 2.947 410 H HA 0.136 4.693 4.556 0.002 0.000 0.354 410 H C 0.006 175.335 175.328 0.001 0.000 1.085 410 H CA -0.661 55.383 56.048 -0.006 0.000 1.253 410 H CB 1.412 31.142 29.762 -0.052 0.000 1.757 410 H HN 0.325 nan 8.280 nan 0.000 0.523 411 K N 2.608 123.120 120.400 0.188 0.000 2.077 411 K HA -0.234 4.087 4.320 0.002 0.000 0.213 411 K C 1.100 177.836 176.600 0.227 0.000 1.051 411 K CA 2.266 58.651 56.287 0.164 0.000 0.929 411 K CB -0.065 32.478 32.500 0.073 0.000 0.715 411 K HN 0.546 nan 8.250 nan 0.000 0.451 412 N N 0.811 119.745 118.700 0.391 0.000 2.550 412 N HA -0.091 4.650 4.740 0.002 0.000 0.186 412 N C -0.148 175.369 175.510 0.011 0.000 1.110 412 N CA 0.030 53.130 53.050 0.084 0.000 0.912 412 N CB 0.039 38.482 38.487 -0.074 0.000 0.968 412 N HN 0.165 nan 8.380 nan 0.000 0.448 413 D N 0.679 121.116 120.400 0.060 0.000 2.396 413 D HA 0.123 4.764 4.640 0.002 0.000 0.225 413 D C 0.276 176.634 176.300 0.097 0.000 1.121 413 D CA -0.391 53.647 54.000 0.064 0.000 0.853 413 D CB 0.554 41.410 40.800 0.094 0.000 1.043 413 D HN -0.095 nan 8.370 nan 0.000 0.500 414 R N 3.075 123.634 120.500 0.098 0.000 2.432 414 R HA 0.060 4.401 4.340 0.002 0.000 0.260 414 R C 0.002 176.383 176.300 0.136 0.000 0.935 414 R CA -0.640 55.517 56.100 0.094 0.000 1.080 414 R CB -1.278 29.064 30.300 0.070 0.000 1.155 414 R HN 0.441 nan 8.270 nan 0.000 0.531 415 Y N 3.148 123.463 120.300 0.024 0.000 2.811 415 Y HA -0.122 4.429 4.550 0.002 0.000 0.334 415 Y C 1.721 177.641 175.900 0.033 0.000 1.247 415 Y CA -0.393 57.725 58.100 0.029 0.000 1.526 415 Y CB 0.792 39.273 38.460 0.034 0.000 1.284 415 Y HN 0.085 nan 8.280 nan 0.000 0.586 416 L N 3.702 124.692 121.223 -0.389 0.000 2.549 416 L HA 0.220 4.561 4.340 0.002 0.000 0.229 416 L C 0.673 177.269 176.870 -0.456 0.000 1.158 416 L CA 0.865 55.496 54.840 -0.349 0.000 0.842 416 L CB -1.255 40.683 42.059 -0.201 0.000 0.952 416 L HN 0.658 nan 8.230 nan 0.000 0.452 417 A N 2.483 124.824 122.820 -0.799 0.000 2.440 417 A HA 0.505 4.826 4.320 0.002 0.000 0.251 417 A C -2.097 175.385 177.584 -0.169 0.000 1.089 417 A CA -1.118 50.683 52.037 -0.393 0.000 0.779 417 A CB -0.451 18.379 19.000 -0.283 0.000 1.022 417 A HN 0.269 nan 8.150 nan 0.000 0.492 418 P HA 0.262 nan 4.420 nan 0.000 0.274 418 P C -0.321 176.967 177.300 -0.020 0.000 1.246 418 P CA -0.256 62.816 63.100 -0.047 0.000 0.795 418 P CB 0.597 32.276 31.700 -0.036 0.000 1.006 419 L N 0.880 122.103 121.223 0.000 0.000 2.466 419 L HA 0.221 4.562 4.340 0.002 0.000 0.257 419 L C 0.988 177.868 176.870 0.017 0.000 1.189 419 L CA 0.046 54.895 54.840 0.013 0.000 0.813 419 L CB 0.111 42.183 42.059 0.022 0.000 1.118 419 L HN 0.375 nan 8.230 nan 0.000 0.471 420 D N 2.267 122.684 120.400 0.029 0.000 2.349 420 D HA 0.204 4.845 4.640 0.002 0.000 0.232 420 D C -1.687 174.666 176.300 0.089 0.000 1.071 420 D CA -2.089 51.940 54.000 0.049 0.000 0.832 420 D CB 1.860 42.684 40.800 0.041 0.000 1.086 420 D HN 0.162 nan 8.370 nan 0.000 0.504 421 P HA -0.133 nan 4.420 nan 0.000 0.217 421 P C 0.037 177.530 177.300 0.322 0.000 1.148 421 P CA 1.056 64.271 63.100 0.192 0.000 0.828 421 P CB 0.292 32.069 31.700 0.127 0.000 0.783 422 N N -1.945 116.915 118.700 0.267 0.000 2.251 422 N HA 0.171 4.912 4.740 0.002 0.000 0.217 422 N C -0.590 175.156 175.510 0.394 0.000 1.124 422 N CA -0.271 52.985 53.050 0.343 0.000 0.843 422 N CB -0.081 38.525 38.487 0.198 0.000 1.024 422 N HN 0.081 nan 8.380 nan 0.000 0.501 423 F N -0.459 119.474 119.950 -0.029 0.000 2.539 423 F HA 0.563 5.091 4.527 0.002 0.000 0.318 423 F C 0.883 176.210 175.800 -0.788 0.000 1.135 423 F CA -0.969 56.884 58.000 -0.244 0.000 0.915 423 F CB 1.394 40.306 39.000 -0.147 0.000 1.176 423 F HN -0.080 nan 8.300 nan 0.000 0.440 424 G N 1.971 109.981 108.800 -1.315 0.000 2.599 424 G HA2 0.363 4.324 3.960 0.002 0.000 0.210 424 G HA3 0.363 4.324 3.960 0.002 0.000 0.210 424 G C 0.950 175.318 174.900 -0.887 0.000 1.177 424 G CA 0.268 44.693 45.100 -1.125 0.000 0.835 424 G HN 1.736 nan 8.290 nan 0.000 0.575 425 G N -1.205 106.907 108.800 -1.148 0.000 2.164 425 G HA2 -0.024 3.937 3.960 0.002 0.000 0.212 425 G HA3 -0.024 3.937 3.960 0.002 0.000 0.212 425 G C -0.235 174.557 174.900 -0.181 0.000 1.031 425 G CA 0.001 44.701 45.100 -0.666 0.000 0.730 425 G HN 1.095 nan 8.290 nan 0.000 0.501 426 V N -0.570 119.247 119.914 -0.163 0.000 2.656 426 V HA 0.972 5.093 4.120 0.002 0.000 0.307 426 V C 0.605 176.691 176.094 -0.013 0.000 1.051 426 V CA -0.071 62.212 62.300 -0.028 0.000 0.893 426 V CB 1.825 33.643 31.823 -0.008 0.000 0.999 426 V HN 1.202 nan 8.190 nan 0.000 0.426 427 G N 3.468 112.263 108.800 -0.009 0.000 2.690 427 G HA2 0.875 4.836 3.960 0.002 0.000 0.291 427 G HA3 0.875 4.836 3.960 0.002 0.000 0.291 427 G C -1.364 173.667 174.900 0.217 0.000 1.403 427 G CA -0.997 44.173 45.100 0.117 0.000 0.864 427 G HN 0.936 nan 8.290 nan 0.000 0.480 428 R N -1.727 119.057 120.500 0.473 0.000 2.629 428 R HA 0.759 5.100 4.340 0.002 0.000 0.266 428 R C -1.657 174.814 176.300 0.285 0.000 1.051 428 R CA -0.852 55.497 56.100 0.414 0.000 0.895 428 R CB 1.392 31.861 30.300 0.281 0.000 1.246 428 R HN 0.945 nan 8.270 nan 0.000 0.459 429 C N 2.569 121.909 119.300 0.066 0.000 2.985 429 C HA 0.606 5.067 4.460 0.002 0.000 0.332 429 C C -1.503 173.327 174.990 -0.268 0.000 1.164 429 C CA -0.738 58.112 59.018 -0.279 0.000 1.347 429 C CB 1.710 29.161 27.740 -0.482 0.000 1.764 429 C HN 0.910 nan 8.230 nan 0.000 0.489 430 L N 5.180 126.136 121.223 -0.445 0.000 2.275 430 L HA 0.612 4.953 4.340 0.002 0.000 0.288 430 L C 1.041 177.848 176.870 -0.106 0.000 1.046 430 L CA 0.607 55.309 54.840 -0.231 0.000 0.805 430 L CB 1.751 43.632 42.059 -0.296 0.000 1.193 430 L HN 0.951 nan 8.230 nan 0.000 0.426 431 T N 0.377 114.936 114.554 0.009 0.000 2.855 431 T HA 0.263 4.614 4.350 0.002 0.000 0.314 431 T C 0.069 174.788 174.700 0.033 0.000 1.077 431 T CA -0.540 61.594 62.100 0.057 0.000 1.095 431 T CB 0.491 69.414 68.868 0.092 0.000 0.987 431 T HN 0.686 nan 8.240 nan 0.000 0.546 432 D N 0.445 120.879 120.400 0.057 0.000 2.478 432 D HA 0.216 4.857 4.640 0.002 0.000 0.269 432 D C 1.411 177.749 176.300 0.064 0.000 1.232 432 D CA -0.554 53.478 54.000 0.054 0.000 1.059 432 D CB -0.062 40.778 40.800 0.067 0.000 1.104 432 D HN 0.432 nan 8.370 nan 0.000 0.566 433 S N -1.138 114.598 115.700 0.061 0.000 2.420 433 S HA -0.174 4.297 4.470 0.002 0.000 0.237 433 S C 0.976 175.616 174.600 0.067 0.000 1.023 433 S CA 1.233 59.467 58.200 0.055 0.000 0.991 433 S CB -0.277 62.952 63.200 0.048 0.000 0.792 433 S HN 0.549 nan 8.310 nan 0.000 0.488 434 D N 0.147 120.612 120.400 0.109 0.000 2.369 434 D HA 0.257 4.898 4.640 0.002 0.000 0.211 434 D C 1.342 177.637 176.300 -0.009 0.000 1.077 434 D CA 0.591 54.668 54.000 0.128 0.000 0.842 434 D CB 0.512 41.506 40.800 0.323 0.000 0.947 434 D HN 0.509 nan 8.370 nan 0.000 0.509 435 G N 0.888 109.678 108.800 -0.017 0.000 2.159 435 G HA2 -0.295 3.666 3.960 0.002 0.000 0.256 435 G HA3 -0.295 3.666 3.960 0.002 0.000 0.256 435 G C 0.008 174.805 174.900 -0.172 0.000 0.977 435 G CA -0.121 44.919 45.100 -0.101 0.000 0.652 435 G HN 0.292 nan 8.290 nan 0.000 0.531 436 Y N 0.254 120.574 120.300 0.032 0.000 2.309 436 Y HA 0.558 5.109 4.550 0.001 0.000 0.327 436 Y C 0.721 176.634 175.900 0.022 0.000 1.172 436 Y CA -0.043 58.051 58.100 -0.009 0.000 1.280 436 Y CB 0.583 39.005 38.460 -0.063 0.000 1.234 436 Y HN 0.437 nan 8.280 nan 0.000 0.512 437 Y N -0.655 119.725 120.300 0.133 0.000 2.576 437 Y HA 0.841 5.391 4.550 0.001 0.000 0.346 437 Y C -0.932 174.973 175.900 0.008 0.000 1.018 437 Y CA -1.467 56.627 58.100 -0.010 0.000 1.050 437 Y CB 1.794 40.239 38.460 -0.025 0.000 1.280 437 Y HN 0.478 nan 8.280 nan 0.000 0.474 438 S N 1.482 117.108 115.700 -0.124 0.000 2.535 438 S HA 0.808 5.279 4.470 0.002 0.000 0.272 438 S C -1.905 172.616 174.600 -0.131 0.000 1.149 438 S CA -0.700 57.460 58.200 -0.068 0.000 0.888 438 S CB 1.132 64.326 63.200 -0.011 0.000 1.110 438 S HN 0.640 nan 8.310 nan 0.000 0.463 439 F N 0.713 120.864 119.950 0.335 0.000 2.599 439 F HA 0.699 5.227 4.527 0.001 0.000 0.311 439 F C 0.245 176.157 175.800 0.188 0.000 1.076 439 F CA -0.779 57.383 58.000 0.271 0.000 0.937 439 F CB 2.164 41.320 39.000 0.260 0.000 1.282 439 F HN 0.692 nan 8.300 nan 0.000 0.460 440 R N 1.365 122.056 120.500 0.320 0.000 2.476 440 R HA 0.684 5.025 4.340 0.002 0.000 0.305 440 R C -1.101 175.320 176.300 0.201 0.000 0.965 440 R CA 0.032 56.252 56.100 0.201 0.000 0.867 440 R CB 1.946 32.304 30.300 0.096 0.000 1.176 440 R HN 0.920 nan 8.270 nan 0.000 0.447 441 T N 2.918 117.588 114.554 0.194 0.000 2.612 441 T HA 0.539 4.890 4.350 0.002 0.000 0.296 441 T C -1.322 173.438 174.700 0.101 0.000 1.148 441 T CA -0.555 61.664 62.100 0.198 0.000 1.077 441 T CB 0.717 69.717 68.868 0.219 0.000 1.591 441 T HN 0.516 nan 8.240 nan 0.000 0.479 442 I N -0.128 120.447 120.570 0.008 0.000 2.693 442 I HA 0.703 4.874 4.170 0.002 0.000 0.303 442 I C -0.339 175.668 176.117 -0.184 0.000 1.025 442 I CA -1.128 60.085 61.300 -0.146 0.000 1.086 442 I CB 1.477 39.288 38.000 -0.315 0.000 1.268 442 I HN 0.521 nan 8.210 nan 0.000 0.440 443 K N 5.030 125.291 120.400 -0.232 0.000 2.383 443 K HA 0.357 4.678 4.320 0.002 0.000 0.286 443 K C -2.273 174.106 176.600 -0.368 0.000 1.051 443 K CA -1.452 54.601 56.287 -0.389 0.000 0.974 443 K CB 0.514 32.711 32.500 -0.504 0.000 0.968 443 K HN 0.495 nan 8.250 nan 0.000 0.475 444 P HA 0.098 nan 4.420 nan 0.000 0.272 444 P C -0.364 176.794 177.300 -0.237 0.000 1.230 444 P CA -0.393 62.545 63.100 -0.269 0.000 0.788 444 P CB 1.024 32.590 31.700 -0.223 0.000 0.949 445 G N 1.316 110.029 108.800 -0.145 0.000 2.434 445 G HA2 0.563 4.524 3.960 0.002 0.000 0.330 445 G HA3 0.563 4.524 3.960 0.002 0.000 0.330 445 G C -2.622 172.310 174.900 0.054 0.000 1.155 445 G CA -1.621 43.450 45.100 -0.047 0.000 0.917 445 G HN 0.328 nan 8.290 nan 0.000 0.493 446 P HA 0.284 nan 4.420 nan 0.000 0.274 446 P C -1.345 176.124 177.300 0.282 0.000 1.260 446 P CA 0.004 63.169 63.100 0.107 0.000 0.793 446 P CB 0.396 32.184 31.700 0.146 0.000 1.048 447 Y N -4.472 115.963 120.300 0.226 0.000 2.565 447 Y HA 0.582 5.134 4.550 0.002 0.000 0.330 447 Y C -3.175 172.597 175.900 -0.213 0.000 1.150 447 Y CA -3.103 54.955 58.100 -0.070 0.000 1.055 447 Y CB 0.404 38.749 38.460 -0.191 0.000 1.337 447 Y HN 0.172 nan 8.280 nan 0.000 0.457 448 P HA 0.228 nan 4.420 nan 0.000 0.277 448 P C -1.096 176.133 177.300 -0.119 0.000 1.240 448 P CA 0.204 62.751 63.100 -0.923 0.000 0.798 448 P CB 1.346 32.159 31.700 -1.478 0.000 0.979 449 W N 1.167 122.262 121.300 -0.341 0.000 3.167 449 W HA 0.420 5.081 4.660 0.001 0.000 0.324 449 W C -1.211 175.241 176.519 -0.111 0.000 1.230 449 W CA -1.185 56.093 57.345 -0.113 0.000 1.184 449 W CB 0.560 30.037 29.460 0.028 0.000 1.414 449 W HN 0.229 nan 8.180 nan 0.000 0.551 450 R N 2.912 123.372 120.500 -0.067 0.000 2.419 450 R HA 0.148 4.489 4.340 0.002 0.000 0.305 450 R C -0.171 175.923 176.300 -0.343 0.000 1.242 450 R CA 0.121 56.101 56.100 -0.201 0.000 1.105 450 R CB 0.266 30.523 30.300 -0.070 0.000 1.116 450 R HN 0.521 nan 8.270 nan 0.000 0.523 451 N N 1.043 119.355 118.700 -0.648 0.000 2.927 451 N HA 0.165 4.906 4.740 0.002 0.000 0.156 451 N C 0.468 175.740 175.510 -0.397 0.000 1.474 451 N CA 0.236 52.873 53.050 -0.688 0.000 1.124 451 N CB 0.196 37.803 38.487 -1.468 0.000 1.132 451 N HN 0.372 nan 8.380 nan 0.000 0.444 452 G N -0.268 108.294 108.800 -0.397 0.000 2.580 452 G HA2 0.310 4.271 3.960 0.002 0.000 0.278 452 G HA3 0.310 4.271 3.960 0.002 0.000 0.278 452 G C -1.802 172.971 174.900 -0.212 0.000 1.212 452 G CA -0.721 44.248 45.100 -0.218 0.000 0.939 452 G HN 0.348 nan 8.290 nan 0.000 0.513 453 P HA -0.026 nan 4.420 nan 0.000 0.222 453 P C 0.515 177.767 177.300 -0.081 0.000 1.147 453 P CA 1.057 64.101 63.100 -0.093 0.000 0.790 453 P CB 0.342 32.013 31.700 -0.048 0.000 0.780 454 N N -0.380 118.281 118.700 -0.065 0.000 2.664 454 N HA 0.073 4.814 4.740 0.002 0.000 0.287 454 N C -1.429 174.114 175.510 0.055 0.000 1.869 454 N CA -0.223 52.847 53.050 0.033 0.000 0.832 454 N CB -0.262 38.307 38.487 0.137 0.000 1.293 454 N HN -0.286 nan 8.380 nan 0.000 0.498 455 D N 0.454 120.740 120.400 -0.190 0.000 2.210 455 D HA 0.310 4.951 4.640 0.002 0.000 0.249 455 D C -0.678 175.548 176.300 -0.124 0.000 1.078 455 D CA 0.297 54.192 54.000 -0.175 0.000 0.875 455 D CB 0.624 41.071 40.800 -0.587 0.000 1.175 455 D HN 0.264 nan 8.370 nan 0.000 0.440 456 W N 2.107 123.495 121.300 0.147 0.000 2.781 456 W HA 0.321 4.982 4.660 0.002 0.000 0.333 456 W C 0.183 176.764 176.519 0.102 0.000 1.047 456 W CA -0.903 56.533 57.345 0.153 0.000 1.236 456 W CB 1.085 30.564 29.460 0.032 0.000 1.394 456 W HN -0.102 nan 8.180 nan 0.000 0.466 457 R N 3.124 123.649 120.500 0.041 0.000 2.438 457 R HA 0.311 4.652 4.340 0.002 0.000 0.287 457 R C -2.214 174.035 176.300 -0.085 0.000 1.077 457 R CA -2.451 53.493 56.100 -0.259 0.000 1.034 457 R CB -0.281 29.518 30.300 -0.834 0.000 0.993 457 R HN 0.113 nan 8.270 nan 0.000 0.459 458 P HA 0.036 nan 4.420 nan 0.000 0.270 458 P C -0.606 176.798 177.300 0.173 0.000 1.223 458 P CA -0.290 62.844 63.100 0.058 0.000 0.785 458 P CB 0.444 32.151 31.700 0.011 0.000 0.923 459 A N 2.426 125.328 122.820 0.136 0.000 2.511 459 A HA 0.351 4.672 4.320 0.002 0.000 0.242 459 A C 0.394 178.153 177.584 0.291 0.000 1.069 459 A CA 0.457 52.549 52.037 0.091 0.000 0.763 459 A CB -0.683 18.302 19.000 -0.025 0.000 1.001 459 A HN 0.818 nan 8.150 nan 0.000 0.498 460 H N -0.291 118.852 119.070 0.121 0.000 3.042 460 H HA 0.598 5.155 4.556 0.002 0.000 0.346 460 H C -1.904 173.320 175.328 -0.173 0.000 1.294 460 H CA -1.056 54.924 56.048 -0.114 0.000 1.141 460 H CB 0.895 30.421 29.762 -0.393 0.000 1.872 460 H HN 0.455 nan 8.280 nan 0.000 0.541 461 I N 2.456 122.873 120.570 -0.256 0.000 2.433 461 I HA 0.182 4.353 4.170 0.002 0.000 0.292 461 I C 0.096 175.998 176.117 -0.357 0.000 1.001 461 I CA -0.721 60.437 61.300 -0.237 0.000 1.119 461 I CB 1.576 39.517 38.000 -0.099 0.000 1.289 461 I HN 0.439 nan 8.210 nan 0.000 0.438 462 H N 5.763 124.524 119.070 -0.515 0.000 2.683 462 H HA 0.330 4.888 4.556 0.002 0.000 0.339 462 H C -1.118 173.747 175.328 -0.773 0.000 1.081 462 H CA 0.383 55.912 56.048 -0.866 0.000 1.432 462 H CB 1.154 29.645 29.762 -2.118 0.000 1.462 462 H HN 0.296 nan 8.280 nan 0.000 0.557 463 F N -0.052 119.628 119.950 -0.450 0.000 2.563 463 F HA 0.449 4.977 4.527 0.003 0.000 0.316 463 F C 0.509 176.315 175.800 0.010 0.000 1.076 463 F CA -0.620 57.271 58.000 -0.182 0.000 0.921 463 F CB 2.454 41.413 39.000 -0.068 0.000 1.209 463 F HN 0.551 nan 8.300 nan 0.000 0.462 464 G N 3.062 112.026 108.800 0.273 0.000 2.666 464 G HA2 0.701 4.662 3.960 0.002 0.000 0.303 464 G HA3 0.701 4.662 3.960 0.002 0.000 0.303 464 G C -1.839 173.186 174.900 0.209 0.000 1.412 464 G CA -0.504 44.755 45.100 0.266 0.000 0.979 464 G HN 0.403 nan 8.290 nan 0.000 0.507 465 I N 1.386 122.061 120.570 0.175 0.000 2.533 465 I HA 0.298 4.469 4.170 0.002 0.000 0.290 465 I C 1.171 177.363 176.117 0.124 0.000 1.056 465 I CA -0.674 60.712 61.300 0.143 0.000 1.057 465 I CB 2.348 40.420 38.000 0.121 0.000 1.240 465 I HN 0.536 nan 8.210 nan 0.000 0.423 466 S N 3.247 119.031 115.700 0.141 0.000 2.387 466 S HA 0.472 4.943 4.470 0.002 0.000 0.221 466 S C 1.150 175.811 174.600 0.101 0.000 1.041 466 S CA 0.354 58.648 58.200 0.157 0.000 0.959 466 S CB -0.542 62.834 63.200 0.292 0.000 0.843 466 S HN 1.410 nan 8.310 nan 0.000 0.488 467 G N 2.082 110.943 108.800 0.102 0.000 2.741 467 G HA2 -0.138 3.823 3.960 0.002 0.000 0.222 467 G HA3 -0.138 3.823 3.960 0.002 0.000 0.222 467 G C -2.256 172.680 174.900 0.060 0.000 1.364 467 G CA -0.264 44.877 45.100 0.067 0.000 0.866 467 G HN 0.337 nan 8.290 nan 0.000 0.555 468 P HA 0.147 nan 4.420 nan 0.000 0.225 468 P C 0.882 178.188 177.300 0.011 0.000 1.156 468 P CA 1.889 65.035 63.100 0.078 0.000 0.787 468 P CB 0.115 31.938 31.700 0.205 0.000 0.802 469 S N -1.565 114.064 115.700 -0.119 0.000 2.656 469 S HA 0.356 4.827 4.470 0.002 0.000 0.273 469 S C 0.868 175.364 174.600 -0.173 0.000 1.168 469 S CA -0.752 57.348 58.200 -0.165 0.000 0.817 469 S CB 0.313 63.335 63.200 -0.296 0.000 1.146 469 S HN 0.000 nan 8.310 nan 0.000 0.475 470 I N -1.270 119.227 120.570 -0.122 0.000 2.756 470 I HA 0.206 4.377 4.170 0.002 0.000 0.262 470 I C 2.035 178.075 176.117 -0.128 0.000 1.225 470 I CA 1.159 62.410 61.300 -0.082 0.000 1.472 470 I CB -0.603 37.374 38.000 -0.039 0.000 1.094 470 I HN 0.661 nan 8.210 nan 0.000 0.454 471 A N 1.789 124.466 122.820 -0.239 0.000 2.014 471 A HA -0.103 4.218 4.320 0.002 0.000 0.218 471 A C 2.399 179.812 177.584 -0.284 0.000 1.163 471 A CA 1.884 53.761 52.037 -0.268 0.000 0.652 471 A CB -1.012 17.764 19.000 -0.374 0.000 0.808 471 A HN 0.637 nan 8.150 nan 0.000 0.449 472 T N -2.828 111.518 114.554 -0.346 0.000 3.037 472 T HA 0.142 4.493 4.350 0.002 0.000 0.251 472 T C 0.874 175.535 174.700 -0.066 0.000 1.079 472 T CA 0.416 62.397 62.100 -0.199 0.000 1.067 472 T CB -0.296 68.441 68.868 -0.218 0.000 0.948 472 T HN 0.250 nan 8.240 nan 0.000 0.496 473 K N 1.835 122.203 120.400 -0.054 0.000 2.550 473 K HA 0.289 4.610 4.320 0.002 0.000 0.280 473 K C -0.749 175.870 176.600 0.032 0.000 0.987 473 K CA -0.325 55.971 56.287 0.013 0.000 1.048 473 K CB -0.104 32.410 32.500 0.023 0.000 0.879 473 K HN 0.390 nan 8.250 nan 0.000 0.491 474 L N 4.912 126.178 121.223 0.072 0.000 2.505 474 L HA 0.573 4.914 4.340 0.002 0.000 0.259 474 L C -1.639 175.309 176.870 0.131 0.000 0.952 474 L CA -0.503 54.392 54.840 0.092 0.000 0.840 474 L CB 1.660 43.780 42.059 0.102 0.000 1.358 474 L HN 0.768 nan 8.230 nan 0.000 0.409 475 I N 3.117 123.770 120.570 0.139 0.000 2.474 475 I HA 0.701 4.872 4.170 0.002 0.000 0.294 475 I C -0.149 176.053 176.117 0.141 0.000 1.005 475 I CA -0.200 61.206 61.300 0.177 0.000 1.113 475 I CB 2.171 40.305 38.000 0.223 0.000 1.289 475 I HN 0.753 nan 8.210 nan 0.000 0.436 476 T N 4.220 118.845 114.554 0.118 0.000 2.645 476 T HA 0.485 4.836 4.350 0.002 0.000 0.300 476 T C -1.897 172.747 174.700 -0.094 0.000 1.210 476 T CA -0.495 61.630 62.100 0.042 0.000 1.034 476 T CB 1.789 70.704 68.868 0.078 0.000 1.537 476 T HN 0.598 nan 8.240 nan 0.000 0.492 477 Q N 1.138 120.780 119.800 -0.263 0.000 2.305 477 Q HA 0.555 4.896 4.340 0.002 0.000 0.271 477 Q C -1.357 174.106 176.000 -0.894 0.000 1.046 477 Q CA -0.649 54.779 55.803 -0.624 0.000 0.798 477 Q CB 2.943 31.168 28.738 -0.856 0.000 1.286 477 Q HN 0.650 nan 8.270 nan 0.000 0.435 478 L N 2.559 123.185 121.223 -0.996 0.000 2.292 478 L HA 0.524 4.865 4.340 0.002 0.000 0.284 478 L C -1.573 174.579 176.870 -1.197 0.000 1.065 478 L CA -0.456 53.594 54.840 -1.317 0.000 0.806 478 L CB 0.453 41.581 42.059 -1.551 0.000 1.175 478 L HN 0.602 nan 8.230 nan 0.000 0.431 479 Y N 3.477 123.400 120.300 -0.628 0.000 2.567 479 Y HA 0.523 5.074 4.550 0.002 0.000 0.333 479 Y C -0.574 174.927 175.900 -0.665 0.000 1.106 479 Y CA -0.633 57.192 58.100 -0.458 0.000 1.157 479 Y CB 1.397 39.722 38.460 -0.224 0.000 1.277 479 Y HN 0.365 nan 8.280 nan 0.000 0.490 480 F N 0.221 120.155 119.950 -0.026 0.000 2.421 480 F HA 0.273 4.801 4.527 0.001 0.000 0.337 480 F C 0.484 176.298 175.800 0.022 0.000 1.105 480 F CA -1.183 56.749 58.000 -0.113 0.000 1.049 480 F CB 1.105 39.937 39.000 -0.279 0.000 1.139 480 F HN 0.444 nan 8.300 nan 0.000 0.479 481 E N 1.583 121.933 120.200 0.249 0.000 2.765 481 E HA 0.156 4.507 4.350 0.002 0.000 0.256 481 E C 1.190 177.897 176.600 0.179 0.000 0.935 481 E CA 1.196 57.724 56.400 0.214 0.000 0.954 481 E CB 0.152 30.020 29.700 0.279 0.000 0.908 481 E HN 0.931 nan 8.360 nan 0.000 0.500 482 G N 4.135 112.999 108.800 0.107 0.000 2.184 482 G HA2 -0.314 3.647 3.960 0.002 0.000 0.264 482 G HA3 -0.314 3.647 3.960 0.002 0.000 0.264 482 G C 0.106 175.035 174.900 0.049 0.000 0.975 482 G CA 0.266 45.408 45.100 0.070 0.000 0.642 482 G HN 0.732 nan 8.290 nan 0.000 0.536 483 D N 1.461 121.897 120.400 0.061 0.000 2.389 483 D HA 0.251 4.892 4.640 0.002 0.000 0.263 483 D C 0.056 176.352 176.300 -0.007 0.000 1.255 483 D CA -1.173 52.847 54.000 0.034 0.000 0.914 483 D CB 1.146 41.989 40.800 0.072 0.000 1.116 483 D HN 0.245 nan 8.370 nan 0.000 0.502 484 P HA -0.079 nan 4.420 nan 0.000 0.226 484 P C 1.672 178.943 177.300 -0.048 0.000 1.153 484 P CA 0.482 63.560 63.100 -0.037 0.000 0.777 484 P CB 0.327 32.003 31.700 -0.040 0.000 0.794 485 L N -1.080 120.114 121.223 -0.048 0.000 2.291 485 L HA -0.063 4.278 4.340 0.002 0.000 0.214 485 L C 2.556 179.376 176.870 -0.083 0.000 1.120 485 L CA 0.552 55.365 54.840 -0.045 0.000 0.799 485 L CB -0.681 41.368 42.059 -0.018 0.000 0.925 485 L HN -0.128 nan 8.230 nan 0.000 0.446 486 I N 0.900 121.399 120.570 -0.118 0.000 2.068 486 I HA -0.268 3.903 4.170 0.002 0.000 0.238 486 I C -0.285 175.715 176.117 -0.195 0.000 1.046 486 I CA 1.763 62.930 61.300 -0.221 0.000 1.306 486 I CB -1.603 36.265 38.000 -0.219 0.000 1.023 486 I HN 0.251 nan 8.210 nan 0.000 0.399 487 P HA -0.118 nan 4.420 nan 0.000 0.234 487 P C 1.258 178.513 177.300 -0.074 0.000 1.167 487 P CA 1.501 64.542 63.100 -0.098 0.000 0.763 487 P CB -0.074 31.585 31.700 -0.068 0.000 0.835 488 M N -2.139 117.424 119.600 -0.061 0.000 2.382 488 M HA 0.114 4.595 4.480 0.002 0.000 0.247 488 M C 0.924 177.221 176.300 -0.005 0.000 1.104 488 M CA -0.035 55.251 55.300 -0.023 0.000 1.030 488 M CB -0.237 32.364 32.600 0.001 0.000 1.424 488 M HN -0.125 nan 8.290 nan 0.000 0.486 489 C N 4.636 123.909 119.300 -0.044 0.000 2.566 489 C HA 0.209 4.670 4.460 0.002 0.000 0.393 489 C C -0.886 174.089 174.990 -0.025 0.000 1.309 489 C CA -1.414 57.589 59.018 -0.025 0.000 1.801 489 C CB 0.330 27.980 27.740 -0.151 0.000 2.493 489 C HN 0.263 nan 8.230 nan 0.000 0.575 490 P HA -0.098 nan 4.420 nan 0.000 0.218 490 P C 1.350 178.644 177.300 -0.011 0.000 1.149 490 P CA 1.603 64.751 63.100 0.080 0.000 0.817 490 P CB 0.026 31.833 31.700 0.180 0.000 0.785 491 I N -1.347 119.130 120.570 -0.156 0.000 2.286 491 I HA -0.152 4.019 4.170 0.002 0.000 0.245 491 I C 2.315 178.314 176.117 -0.196 0.000 1.104 491 I CA 0.975 62.071 61.300 -0.340 0.000 1.397 491 I CB -0.653 36.982 38.000 -0.609 0.000 1.072 491 I HN -0.200 nan 8.210 nan 0.000 0.417 492 V N 1.059 120.839 119.914 -0.223 0.000 2.295 492 V HA -0.270 3.851 4.120 0.002 0.000 0.246 492 V C 2.120 178.123 176.094 -0.153 0.000 1.049 492 V CA 1.809 63.960 62.300 -0.248 0.000 1.024 492 V CB -0.634 30.934 31.823 -0.425 0.000 0.648 492 V HN 0.382 nan 8.190 nan 0.000 0.447 493 K N 0.884 121.216 120.400 -0.113 0.000 2.574 493 K HA -0.065 4.256 4.320 0.002 0.000 0.193 493 K C 2.112 178.691 176.600 -0.034 0.000 1.035 493 K CA 1.061 57.306 56.287 -0.069 0.000 0.982 493 K CB -0.224 32.248 32.500 -0.046 0.000 0.795 493 K HN 0.665 nan 8.250 nan 0.000 0.491 494 S N 0.700 116.385 115.700 -0.025 0.000 2.423 494 S HA -0.066 4.405 4.470 0.002 0.000 0.231 494 S C 0.908 175.503 174.600 -0.008 0.000 1.014 494 S CA 0.348 58.563 58.200 0.024 0.000 0.965 494 S CB -0.353 62.885 63.200 0.063 0.000 0.785 494 S HN 0.162 nan 8.310 nan 0.000 0.495 495 I N 2.082 122.616 120.570 -0.060 0.000 2.379 495 I HA 0.279 4.450 4.170 0.002 0.000 0.290 495 I C 1.454 177.501 176.117 -0.116 0.000 1.063 495 I CA -0.228 61.002 61.300 -0.117 0.000 1.351 495 I CB 1.138 39.024 38.000 -0.190 0.000 1.410 495 I HN 0.239 nan 8.210 nan 0.000 0.505 496 A N 5.476 128.236 122.820 -0.099 0.000 1.897 496 A HA -0.130 4.191 4.320 0.002 0.000 0.215 496 A C 1.158 178.686 177.584 -0.094 0.000 1.181 496 A CA 0.846 52.841 52.037 -0.070 0.000 0.620 496 A CB -0.396 18.588 19.000 -0.027 0.000 0.821 496 A HN 0.805 nan 8.150 nan 0.000 0.443 497 N N 0.471 119.077 118.700 -0.157 0.000 2.408 497 N HA 0.211 4.952 4.740 0.002 0.000 0.257 497 N C -1.727 173.652 175.510 -0.219 0.000 1.064 497 N CA -1.697 51.255 53.050 -0.164 0.000 0.952 497 N CB 1.403 39.771 38.487 -0.198 0.000 1.093 497 N HN 0.031 nan 8.380 nan 0.000 0.490 498 P HA -0.170 nan 4.420 nan 0.000 0.218 498 P C 0.251 177.484 177.300 -0.112 0.000 1.148 498 P CA 1.369 64.404 63.100 -0.108 0.000 0.822 498 P CB 0.291 31.957 31.700 -0.058 0.000 0.784 499 E N 0.107 120.257 120.200 -0.084 0.000 2.153 499 E HA -0.095 4.256 4.350 0.002 0.000 0.194 499 E C 2.257 178.774 176.600 -0.138 0.000 0.988 499 E CA 1.248 57.647 56.400 -0.002 0.000 0.811 499 E CB -0.569 29.238 29.700 0.179 0.000 0.746 499 E HN 0.218 nan 8.360 nan 0.000 0.466 500 A N 0.618 123.084 122.820 -0.589 0.000 1.929 500 A HA -0.110 4.211 4.320 0.002 0.000 0.216 500 A C 2.443 179.786 177.584 -0.402 0.000 1.176 500 A CA 0.901 52.353 52.037 -0.975 0.000 0.628 500 A CB -0.525 17.509 19.000 -1.610 0.000 0.816 500 A HN 0.127 nan 8.150 nan 0.000 0.444 501 V N 0.287 120.031 119.914 -0.283 0.000 2.332 501 V HA -0.284 3.837 4.120 0.002 0.000 0.248 501 V C 2.675 178.733 176.094 -0.061 0.000 1.055 501 V CA 2.036 64.245 62.300 -0.152 0.000 1.038 501 V CB -0.775 30.959 31.823 -0.148 0.000 0.651 501 V HN 0.536 nan 8.190 nan 0.000 0.450 502 Q N -0.333 119.440 119.800 -0.045 0.000 2.181 502 Q HA -0.254 4.087 4.340 0.002 0.000 0.205 502 Q C 2.212 178.244 176.000 0.053 0.000 0.980 502 Q CA 1.499 57.310 55.803 0.013 0.000 0.862 502 Q CB -0.409 28.344 28.738 0.024 0.000 0.905 502 Q HN 0.685 nan 8.270 nan 0.000 0.429 503 Q N -0.237 119.594 119.800 0.051 0.000 2.291 503 Q HA -0.023 4.318 4.340 0.002 0.000 0.205 503 Q C 1.560 177.642 176.000 0.137 0.000 0.970 503 Q CA 0.512 56.364 55.803 0.081 0.000 0.876 503 Q CB 0.180 28.978 28.738 0.100 0.000 0.935 503 Q HN 0.356 nan 8.270 nan 0.000 0.455 504 L N 0.275 121.587 121.223 0.149 0.000 2.607 504 L HA 0.201 4.542 4.340 0.002 0.000 0.228 504 L C 0.326 177.285 176.870 0.148 0.000 1.123 504 L CA -0.167 54.809 54.840 0.227 0.000 0.890 504 L CB 0.387 42.559 42.059 0.189 0.000 1.103 504 L HN 0.091 nan 8.230 nan 0.000 0.468 505 I N 1.078 121.732 120.570 0.140 0.000 2.312 505 I HA 0.242 4.413 4.170 0.002 0.000 0.291 505 I C 0.687 176.863 176.117 0.098 0.000 1.031 505 I CA -0.374 60.968 61.300 0.069 0.000 1.293 505 I CB 1.197 39.242 38.000 0.075 0.000 1.403 505 I HN -0.030 nan 8.210 nan 0.000 0.484 506 A N 7.871 130.669 122.820 -0.037 0.000 2.425 506 A HA 0.374 4.695 4.320 0.002 0.000 0.249 506 A C -0.051 177.693 177.584 0.267 0.000 1.084 506 A CA -0.393 51.708 52.037 0.107 0.000 0.781 506 A CB 0.303 19.221 19.000 -0.136 0.000 1.019 506 A HN 0.555 nan 8.150 nan 0.000 0.490 507 K N 1.718 122.282 120.400 0.275 0.000 2.159 507 K HA 0.346 4.667 4.320 0.002 0.000 0.266 507 K C -0.482 176.165 176.600 0.079 0.000 0.975 507 K CA -0.888 55.519 56.287 0.200 0.000 0.865 507 K CB 1.603 34.166 32.500 0.105 0.000 1.087 507 K HN 0.615 nan 8.250 nan 0.000 0.446 508 L N 2.311 123.493 121.223 -0.068 0.000 2.540 508 L HA -0.018 4.323 4.340 0.002 0.000 0.276 508 L C -0.108 176.613 176.870 -0.247 0.000 1.212 508 L CA 0.854 55.406 54.840 -0.481 0.000 0.893 508 L CB 0.089 41.986 42.059 -0.271 0.000 1.138 508 L HN 0.482 nan 8.230 nan 0.000 0.491 509 D N 5.113 125.344 120.400 -0.281 0.000 2.432 509 D HA 0.171 4.812 4.640 0.002 0.000 0.265 509 D C 0.832 177.070 176.300 -0.103 0.000 1.160 509 D CA -0.371 53.558 54.000 -0.119 0.000 0.911 509 D CB 0.691 41.458 40.800 -0.054 0.000 1.052 509 D HN 0.515 nan 8.370 nan 0.000 0.508 510 M N 1.242 120.791 119.600 -0.085 0.000 2.213 510 M HA -0.109 4.372 4.480 0.002 0.000 0.263 510 M C 1.269 177.545 176.300 -0.040 0.000 1.062 510 M CA 0.819 56.082 55.300 -0.061 0.000 1.105 510 M CB -0.665 31.906 32.600 -0.048 0.000 1.385 510 M HN 0.366 nan 8.290 nan 0.000 0.417 511 N N 0.613 119.293 118.700 -0.035 0.000 2.223 511 N HA -0.148 4.593 4.740 0.002 0.000 0.185 511 N C 1.169 176.664 175.510 -0.025 0.000 1.016 511 N CA 1.063 54.097 53.050 -0.026 0.000 0.863 511 N CB -0.416 38.057 38.487 -0.023 0.000 0.983 511 N HN 0.381 nan 8.380 nan 0.000 0.429 512 N N 0.396 119.080 118.700 -0.025 0.000 2.299 512 N HA 0.143 4.884 4.740 0.002 0.000 0.187 512 N C -0.155 175.352 175.510 -0.006 0.000 1.099 512 N CA -0.153 52.887 53.050 -0.017 0.000 0.867 512 N CB 0.240 38.721 38.487 -0.009 0.000 0.974 512 N HN 0.163 nan 8.380 nan 0.000 0.477 513 A N 0.194 123.006 122.820 -0.013 0.000 2.366 513 A HA 0.332 4.653 4.320 0.002 0.000 0.249 513 A C -0.120 177.465 177.584 0.001 0.000 1.084 513 A CA -0.176 51.858 52.037 -0.004 0.000 0.794 513 A CB 0.169 19.158 19.000 -0.018 0.000 1.034 513 A HN 0.227 nan 8.150 nan 0.000 0.491 514 N N 1.477 120.182 118.700 0.009 0.000 2.501 514 N HA 0.406 5.147 4.740 0.002 0.000 0.245 514 N C -2.903 172.611 175.510 0.006 0.000 0.974 514 N CA -1.473 51.582 53.050 0.009 0.000 0.941 514 N CB 1.135 39.632 38.487 0.017 0.000 1.122 514 N HN 0.263 nan 8.380 nan 0.000 0.507 515 P HA 0.011 nan 4.420 nan 0.000 0.265 515 P C 0.484 177.785 177.300 0.002 0.000 1.187 515 P CA 0.174 63.274 63.100 -0.000 0.000 0.766 515 P CB 0.402 32.101 31.700 -0.002 0.000 0.820 516 M N -0.614 118.987 119.600 0.001 0.000 2.762 516 M HA -0.255 4.226 4.480 0.002 0.000 0.190 516 M C 0.234 176.536 176.300 0.005 0.000 0.586 516 M CA 1.339 56.640 55.300 0.002 0.000 0.620 516 M CB -2.158 30.443 32.600 0.002 0.000 2.269 516 M HN 0.494 nan 8.290 nan 0.000 0.563 517 D N -0.383 120.021 120.400 0.007 0.000 3.093 517 D HA 0.288 4.929 4.640 0.002 0.000 0.206 517 D C 0.168 176.478 176.300 0.016 0.000 1.512 517 D CA 1.638 55.646 54.000 0.012 0.000 1.420 517 D CB 0.799 41.608 40.800 0.015 0.000 1.166 517 D HN 0.595 nan 8.370 nan 0.000 0.285 518 C N 0.342 119.655 119.300 0.021 0.000 3.285 518 C HA 0.765 5.226 4.460 0.002 0.000 0.325 518 C C -0.039 174.971 174.990 0.032 0.000 1.304 518 C CA -1.274 57.763 59.018 0.032 0.000 1.319 518 C CB 0.319 28.088 27.740 0.049 0.000 1.640 518 C HN 0.349 nan 8.230 nan 0.000 0.477 519 L N 1.462 122.712 121.223 0.045 0.000 2.567 519 L HA 0.826 5.167 4.340 0.002 0.000 0.238 519 L C 0.643 177.548 176.870 0.059 0.000 1.168 519 L CA -0.029 54.827 54.840 0.026 0.000 0.817 519 L CB 1.119 43.193 42.059 0.026 0.000 1.409 519 L HN 1.128 nan 8.230 nan 0.000 0.502 520 A N -0.263 122.548 122.820 -0.015 0.000 2.574 520 A HA 0.691 5.012 4.320 0.002 0.000 0.297 520 A C -2.010 175.488 177.584 -0.144 0.000 1.062 520 A CA -0.353 51.711 52.037 0.045 0.000 0.686 520 A CB 1.161 20.177 19.000 0.026 0.000 1.285 520 A HN 0.453 nan 8.150 nan 0.000 0.403 521 Y N 0.131 120.521 120.300 0.150 0.000 2.425 521 Y HA 0.705 5.255 4.550 0.001 0.000 0.344 521 Y C 0.294 176.285 175.900 0.152 0.000 0.969 521 Y CA -0.408 57.790 58.100 0.164 0.000 1.052 521 Y CB 2.240 40.837 38.460 0.228 0.000 1.215 521 Y HN 0.804 nan 8.280 nan 0.000 0.451 522 R N 2.882 123.531 120.500 0.249 0.000 2.393 522 R HA 0.598 4.939 4.340 0.002 0.000 0.310 522 R C -2.266 174.211 176.300 0.295 0.000 0.968 522 R CA -0.505 55.716 56.100 0.202 0.000 0.867 522 R CB 0.584 30.953 30.300 0.115 0.000 1.124 522 R HN 0.541 nan 8.270 nan 0.000 0.450 523 F N 4.277 124.277 119.950 0.084 0.000 2.745 523 F HA 0.417 4.945 4.527 0.001 0.000 0.343 523 F C -1.469 174.376 175.800 0.075 0.000 1.196 523 F CA -1.019 57.001 58.000 0.033 0.000 1.021 523 F CB 1.296 40.269 39.000 -0.045 0.000 1.297 523 F HN 0.565 nan 8.300 nan 0.000 0.486 524 D N 6.263 126.475 120.400 -0.314 0.000 2.175 524 D HA 0.508 5.149 4.640 0.002 0.000 0.248 524 D C -0.281 175.679 176.300 -0.567 0.000 1.047 524 D CA 0.146 53.965 54.000 -0.300 0.000 0.883 524 D CB 2.354 43.061 40.800 -0.156 0.000 1.180 524 D HN 0.419 nan 8.370 nan 0.000 0.438 525 I N 0.891 121.226 120.570 -0.392 0.000 2.474 525 I HA 0.302 4.473 4.170 0.002 0.000 0.294 525 I C -0.488 175.529 176.117 -0.168 0.000 1.005 525 I CA -0.955 60.129 61.300 -0.361 0.000 1.113 525 I CB 2.129 39.951 38.000 -0.297 0.000 1.289 525 I HN -0.073 nan 8.210 nan 0.000 0.436 526 V N 6.614 126.455 119.914 -0.121 0.000 2.378 526 V HA 0.460 4.581 4.120 0.002 0.000 0.288 526 V C 0.029 176.117 176.094 -0.010 0.000 1.016 526 V CA -0.574 61.691 62.300 -0.058 0.000 0.840 526 V CB 1.329 33.116 31.823 -0.060 0.000 0.994 526 V HN 0.478 nan 8.190 nan 0.000 0.431 527 L N 3.675 124.905 121.223 0.012 0.000 2.387 527 L HA 0.620 4.961 4.340 0.002 0.000 0.266 527 L C 0.703 177.612 176.870 0.065 0.000 1.059 527 L CA -1.022 53.848 54.840 0.049 0.000 0.801 527 L CB 1.068 43.161 42.059 0.057 0.000 1.223 527 L HN 0.546 nan 8.230 nan 0.000 0.456 528 R N 0.447 121.004 120.500 0.095 0.000 2.638 528 R HA 0.072 4.413 4.340 0.002 0.000 0.268 528 R C 0.368 176.781 176.300 0.189 0.000 1.006 528 R CA 0.068 56.244 56.100 0.128 0.000 1.088 528 R CB -0.065 30.338 30.300 0.172 0.000 0.950 528 R HN 0.824 nan 8.270 nan 0.000 0.419 529 G N 1.614 110.453 108.800 0.064 0.000 2.432 529 G HA2 -0.039 3.922 3.960 0.002 0.000 0.239 529 G HA3 -0.039 3.922 3.960 0.002 0.000 0.239 529 G C -0.593 174.483 174.900 0.293 0.000 1.291 529 G CA -0.325 44.812 45.100 0.061 0.000 0.863 529 G HN 0.561 nan 8.290 nan 0.000 0.560 530 Q N 0.736 120.717 119.800 0.301 0.000 2.307 530 Q HA 0.540 4.881 4.340 0.002 0.000 0.262 530 Q C 0.184 176.093 176.000 -0.152 0.000 0.961 530 Q CA -0.867 54.863 55.803 -0.122 0.000 0.882 530 Q CB 0.996 29.663 28.738 -0.119 0.000 1.264 530 Q HN 0.773 nan 8.270 nan 0.000 0.446 531 R N 0.106 120.419 120.500 -0.311 0.000 2.836 531 R HA 0.751 5.092 4.340 0.002 0.000 0.269 531 R C -1.155 174.949 176.300 -0.325 0.000 1.010 531 R CA -0.893 55.012 56.100 -0.325 0.000 0.930 531 R CB 0.718 30.852 30.300 -0.277 0.000 1.218 531 R HN 0.380 nan 8.270 nan 0.000 0.473 532 K N 0.457 120.684 120.400 -0.289 0.000 2.154 532 K HA 0.277 4.598 4.320 0.002 0.000 0.264 532 K C 0.281 176.706 176.600 -0.292 0.000 1.008 532 K CA -0.023 56.120 56.287 -0.240 0.000 0.937 532 K CB 0.353 32.743 32.500 -0.183 0.000 1.002 532 K HN 0.782 nan 8.250 nan 0.000 0.469 533 T N -0.274 114.148 114.554 -0.219 0.000 2.918 533 T HA 0.484 4.835 4.350 0.002 0.000 0.302 533 T C -0.008 174.600 174.700 -0.153 0.000 1.045 533 T CA 0.074 62.056 62.100 -0.197 0.000 1.114 533 T CB 0.117 68.928 68.868 -0.095 0.000 0.965 533 T HN 1.082 nan 8.240 nan 0.000 0.540 534 H N -0.454 118.581 119.070 -0.057 0.000 2.974 534 H HA 0.446 5.003 4.556 0.001 0.000 0.366 534 H C -0.373 174.959 175.328 0.008 0.000 1.155 534 H CA -2.653 53.312 56.048 -0.138 0.000 1.186 534 H CB -0.280 29.417 29.762 -0.108 0.000 1.799 534 H HN 0.576 nan 8.280 nan 0.000 0.541 535 F N -0.848 119.179 119.950 0.128 0.000 3.097 535 F HA -0.265 4.263 4.527 0.002 0.000 0.278 535 F C 0.690 176.526 175.800 0.061 0.000 0.917 535 F CA 1.313 59.339 58.000 0.044 0.000 0.962 535 F CB -1.592 37.385 39.000 -0.039 0.000 0.964 535 F HN 0.727 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.294 120.200 0.157 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.471 56.400 0.118 0.000 0.976 536 E CB 0.000 29.746 29.700 0.077 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440