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 3pcc_1_R 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 0.000 177.301 177.300 0.001 0.000 1.155 301 P CA 0.000 63.100 63.100 0.000 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 302 A N -0.518 122.302 122.820 -0.000 0.000 2.366 302 A HA 0.620 4.941 4.320 0.001 0.000 0.249 302 A C 0.147 177.736 177.584 0.009 0.000 1.084 302 A CA 0.840 52.880 52.037 0.005 0.000 0.794 302 A CB -0.327 18.676 19.000 0.005 0.000 1.034 302 A HN 0.871 nan 8.150 nan 0.000 0.491 303 Q N 0.132 119.939 119.800 0.013 0.000 2.423 303 Q HA 0.529 4.870 4.340 0.001 0.000 0.278 303 Q C -0.991 175.020 176.000 0.018 0.000 1.097 303 Q CA -0.322 55.487 55.803 0.011 0.000 0.809 303 Q CB 1.259 29.998 28.738 0.003 0.000 1.391 303 Q HN 0.871 nan 8.270 nan 0.000 0.428 304 D N 0.525 120.933 120.400 0.014 0.000 2.435 304 D HA 0.185 4.826 4.640 0.001 0.000 0.230 304 D C 0.181 176.479 176.300 -0.004 0.000 1.215 304 D CA 0.189 54.200 54.000 0.018 0.000 0.947 304 D CB 0.167 40.979 40.800 0.020 0.000 1.048 304 D HN 0.629 nan 8.370 nan 0.000 0.512 305 N N 0.541 119.232 118.700 -0.015 0.000 2.166 305 N HA 0.092 4.833 4.740 0.001 0.000 0.213 305 N C -0.424 175.030 175.510 -0.094 0.000 1.222 305 N CA -0.434 52.587 53.050 -0.048 0.000 0.900 305 N CB 0.694 39.156 38.487 -0.043 0.000 1.055 305 N HN 0.010 nan 8.380 nan 0.000 0.515 306 S N -0.017 115.617 115.700 -0.110 0.000 2.664 306 S HA 0.629 5.100 4.470 0.001 0.000 0.304 306 S C -0.602 173.834 174.600 -0.274 0.000 1.099 306 S CA -0.812 57.229 58.200 -0.265 0.000 1.003 306 S CB 1.757 64.706 63.200 -0.418 0.000 1.092 306 S HN 0.050 nan 8.310 nan 0.000 0.525 307 R N 0.399 120.645 120.500 -0.423 0.000 2.744 307 R HA 0.572 4.913 4.340 0.001 0.000 0.279 307 R C -1.804 174.229 176.300 -0.444 0.000 0.977 307 R CA -0.517 55.427 56.100 -0.259 0.000 0.906 307 R CB 1.167 31.369 30.300 -0.163 0.000 1.197 307 R HN 0.556 nan 8.270 nan 0.000 0.463 308 F N 0.211 120.181 119.950 0.034 0.000 2.520 308 F HA 0.348 4.876 4.527 0.001 0.000 0.322 308 F C 0.542 176.367 175.800 0.042 0.000 1.103 308 F CA -1.098 56.933 58.000 0.050 0.000 0.926 308 F CB 1.596 40.622 39.000 0.043 0.000 1.154 308 F HN 0.002 nan 8.300 nan 0.000 0.453 309 V N 4.888 124.922 119.914 0.200 0.000 2.617 309 V HA -0.083 4.038 4.120 0.001 0.000 0.304 309 V C 0.654 176.812 176.094 0.105 0.000 1.040 309 V CA -0.228 62.133 62.300 0.101 0.000 1.149 309 V CB -0.360 31.467 31.823 0.007 0.000 0.914 309 V HN 0.358 nan 8.190 nan 0.000 0.487 310 I N 5.436 126.054 120.570 0.080 0.000 2.775 310 I HA 0.035 4.205 4.170 0.001 0.000 0.290 310 I C 1.138 177.297 176.117 0.070 0.000 1.203 310 I CA 0.519 61.864 61.300 0.074 0.000 1.433 310 I CB -0.434 37.602 38.000 0.060 0.000 1.354 310 I HN 0.642 nan 8.210 nan 0.000 0.579 311 R N 3.456 124.011 120.500 0.091 0.000 2.590 311 R HA 0.022 4.363 4.340 0.001 0.000 0.274 311 R C -0.122 176.265 176.300 0.145 0.000 1.061 311 R CA -0.337 55.846 56.100 0.138 0.000 1.081 311 R CB 0.402 30.787 30.300 0.140 0.000 0.984 311 R HN 0.484 nan 8.270 nan 0.000 0.448 312 D N 2.272 122.779 120.400 0.179 0.000 2.428 312 D HA 0.072 4.713 4.640 0.001 0.000 0.221 312 D C 0.386 176.856 176.300 0.284 0.000 1.123 312 D CA -0.168 53.929 54.000 0.162 0.000 0.869 312 D CB 0.650 41.503 40.800 0.088 0.000 1.032 312 D HN 0.337 nan 8.370 nan 0.000 0.506 313 R N 2.526 123.154 120.500 0.214 0.000 2.323 313 R HA 0.101 4.442 4.340 0.001 0.000 0.198 313 R C 0.878 177.290 176.300 0.187 0.000 0.988 313 R CA 0.174 56.401 56.100 0.213 0.000 1.041 313 R CB 0.271 30.651 30.300 0.133 0.000 0.926 313 R HN 0.328 nan 8.270 nan 0.000 0.476 314 N N -0.611 118.200 118.700 0.186 0.000 2.325 314 N HA -0.083 4.658 4.740 0.001 0.000 0.182 314 N C 0.744 176.368 175.510 0.190 0.000 1.088 314 N CA 0.352 53.493 53.050 0.153 0.000 0.879 314 N CB 0.274 38.835 38.487 0.123 0.000 0.983 314 N HN 0.406 nan 8.380 nan 0.000 0.471 315 W N 1.660 122.964 121.300 0.007 0.000 2.525 315 W HA 0.038 4.698 4.660 -0.001 0.000 0.288 315 W C 0.293 176.759 176.519 -0.087 0.000 1.200 315 W CA 0.629 57.931 57.345 -0.072 0.000 1.349 315 W CB -0.090 29.287 29.460 -0.138 0.000 1.102 315 W HN -0.025 nan 8.180 nan 0.000 0.558 316 H N 1.612 120.765 119.070 0.137 0.000 2.607 316 H HA 0.127 4.684 4.556 0.002 0.000 0.367 316 H C -1.755 173.573 175.328 0.001 0.000 1.181 316 H CA -1.001 55.072 56.048 0.043 0.000 1.402 316 H CB 0.107 29.931 29.762 0.104 0.000 1.474 316 H HN -0.126 nan 8.280 nan 0.000 0.596 317 P HA 0.010 nan 4.420 nan 0.000 0.271 317 P C -0.034 177.322 177.300 0.094 0.000 1.218 317 P CA -0.314 62.831 63.100 0.074 0.000 0.780 317 P CB 1.186 32.927 31.700 0.069 0.000 0.901 318 K N 1.429 121.872 120.400 0.072 0.000 2.118 318 K HA 0.269 4.590 4.320 0.001 0.000 0.240 318 K C 1.531 178.169 176.600 0.064 0.000 1.035 318 K CA -0.301 56.026 56.287 0.066 0.000 0.899 318 K CB 0.101 32.633 32.500 0.052 0.000 1.085 318 K HN 0.450 nan 8.250 nan 0.000 0.498 319 A N 0.811 123.660 122.820 0.050 0.000 1.872 319 A HA -0.079 4.242 4.320 0.001 0.000 0.214 319 A C 0.824 178.428 177.584 0.034 0.000 1.187 319 A CA 0.937 52.998 52.037 0.039 0.000 0.614 319 A CB -0.159 18.856 19.000 0.025 0.000 0.826 319 A HN 0.428 nan 8.150 nan 0.000 0.442 320 L N 1.817 123.058 121.223 0.030 0.000 2.259 320 L HA 0.487 4.828 4.340 0.001 0.000 0.288 320 L C -0.222 176.670 176.870 0.038 0.000 1.051 320 L CA 0.566 55.419 54.840 0.022 0.000 0.824 320 L CB 0.952 43.018 42.059 0.012 0.000 1.206 320 L HN 0.218 nan 8.230 nan 0.000 0.429 321 T N 2.619 117.205 114.554 0.053 0.000 3.133 321 T HA 0.405 4.756 4.350 0.001 0.000 0.368 321 T C -1.989 172.763 174.700 0.086 0.000 1.190 321 T CA -1.509 60.639 62.100 0.080 0.000 1.282 321 T CB 0.917 69.857 68.868 0.119 0.000 1.042 321 T HN 0.382 nan 8.240 nan 0.000 0.536 322 P HA -0.165 nan 4.420 nan 0.000 0.218 322 P C 1.044 178.377 177.300 0.055 0.000 1.150 322 P CA 1.230 64.352 63.100 0.035 0.000 0.841 322 P CB 0.133 31.843 31.700 0.016 0.000 0.784 323 D N -2.529 117.918 120.400 0.078 0.000 2.218 323 D HA -0.148 4.493 4.640 0.001 0.000 0.204 323 D C 0.618 177.020 176.300 0.171 0.000 0.976 323 D CA 0.888 54.939 54.000 0.086 0.000 0.853 323 D CB -0.652 40.188 40.800 0.066 0.000 0.939 323 D HN 0.227 nan 8.370 nan 0.000 0.481 324 Y N 2.500 122.837 120.300 0.062 0.000 2.691 324 Y HA 0.165 4.716 4.550 0.002 0.000 0.338 324 Y C 1.077 177.027 175.900 0.082 0.000 1.148 324 Y CA -1.075 57.104 58.100 0.131 0.000 1.430 324 Y CB -0.426 38.123 38.460 0.147 0.000 1.303 324 Y HN -0.237 nan 8.280 nan 0.000 0.499 325 K N 1.409 121.887 120.400 0.129 0.000 2.071 325 K HA -0.240 4.081 4.320 0.001 0.000 0.217 325 K C 1.666 178.187 176.600 -0.132 0.000 1.054 325 K CA 2.627 58.899 56.287 -0.024 0.000 0.937 325 K CB -0.175 32.304 32.500 -0.035 0.000 0.719 325 K HN 0.535 nan 8.250 nan 0.000 0.454 326 T N 0.708 115.121 114.554 -0.234 0.000 2.849 326 T HA -0.158 4.193 4.350 0.001 0.000 0.270 326 T C 2.021 176.520 174.700 -0.335 0.000 1.066 326 T CA 1.570 63.506 62.100 -0.273 0.000 1.130 326 T CB -0.338 68.365 68.868 -0.275 0.000 0.864 326 T HN 0.445 nan 8.240 nan 0.000 0.481 327 S N 1.317 116.725 115.700 -0.486 0.000 2.442 327 S HA -0.054 4.417 4.470 0.001 0.000 0.236 327 S C 1.996 176.516 174.600 -0.133 0.000 1.007 327 S CA 0.573 58.600 58.200 -0.289 0.000 0.965 327 S CB -0.804 62.269 63.200 -0.211 0.000 0.773 327 S HN 0.542 nan 8.310 nan 0.000 0.504 328 I N 1.990 122.493 120.570 -0.111 0.000 2.163 328 I HA -0.156 4.015 4.170 0.001 0.000 0.243 328 I C 2.911 178.997 176.117 -0.052 0.000 1.085 328 I CA 1.546 62.810 61.300 -0.061 0.000 1.347 328 I CB -0.502 37.471 38.000 -0.046 0.000 1.044 328 I HN 0.483 nan 8.210 nan 0.000 0.408 329 A N -0.050 122.734 122.820 -0.059 0.000 2.238 329 A HA 0.099 4.420 4.320 0.001 0.000 0.210 329 A C 1.833 179.391 177.584 -0.043 0.000 1.179 329 A CA 0.279 52.290 52.037 -0.044 0.000 0.827 329 A CB -0.181 18.795 19.000 -0.040 0.000 0.856 329 A HN 0.306 nan 8.150 nan 0.000 0.488 330 R N 0.572 121.037 120.500 -0.059 0.000 2.633 330 R HA 0.180 4.521 4.340 0.001 0.000 0.348 330 R C -0.645 175.633 176.300 -0.037 0.000 1.100 330 R CA 0.388 56.458 56.100 -0.050 0.000 1.068 330 R CB 0.396 30.656 30.300 -0.066 0.000 1.351 330 R HN 0.473 nan 8.270 nan 0.000 0.575 331 S N -0.220 115.462 115.700 -0.029 0.000 2.538 331 S HA 0.594 5.065 4.470 0.001 0.000 0.288 331 S C -2.591 172.004 174.600 -0.008 0.000 1.108 331 S CA -1.710 56.482 58.200 -0.014 0.000 0.971 331 S CB 2.218 65.411 63.200 -0.013 0.000 1.041 331 S HN -0.122 nan 8.310 nan 0.000 0.483 332 P HA 0.394 nan 4.420 nan 0.000 0.270 332 P C 0.254 177.555 177.300 0.002 0.000 1.223 332 P CA -0.644 62.456 63.100 0.000 0.000 0.785 332 P CB 0.535 32.237 31.700 0.003 0.000 0.923 333 R N -0.508 119.993 120.500 0.002 0.000 2.307 333 R HA 0.152 4.493 4.340 0.001 0.000 0.200 333 R C 0.467 176.770 176.300 0.005 0.000 0.893 333 R CA 0.313 56.415 56.100 0.003 0.000 1.042 333 R CB 0.205 30.506 30.300 0.001 0.000 1.059 333 R HN 0.555 nan 8.270 nan 0.000 0.530 334 Q N 0.450 120.254 119.800 0.006 0.000 2.260 334 Q HA 0.462 4.802 4.340 0.001 0.000 0.238 334 Q C -0.301 175.705 176.000 0.010 0.000 0.948 334 Q CA -0.362 55.446 55.803 0.007 0.000 0.895 334 Q CB 1.306 30.048 28.738 0.007 0.000 1.218 334 Q HN 0.054 nan 8.270 nan 0.000 0.470 335 A N 1.689 124.516 122.820 0.012 0.000 2.371 335 A HA 0.382 4.703 4.320 0.001 0.000 0.257 335 A C 0.068 177.661 177.584 0.014 0.000 1.089 335 A CA -0.440 51.606 52.037 0.015 0.000 0.794 335 A CB 0.090 19.099 19.000 0.016 0.000 1.029 335 A HN 0.666 nan 8.150 nan 0.000 0.488 336 L N 1.334 122.567 121.223 0.016 0.000 2.467 336 L HA 0.189 4.530 4.340 0.001 0.000 0.270 336 L C -0.183 176.697 176.870 0.017 0.000 1.205 336 L CA -0.348 54.501 54.840 0.015 0.000 0.828 336 L CB 0.493 42.562 42.059 0.017 0.000 1.101 336 L HN 0.400 nan 8.230 nan 0.000 0.479 337 V N 1.736 121.660 119.914 0.015 0.000 2.350 337 V HA 0.157 4.278 4.120 0.001 0.000 0.276 337 V C 0.235 176.341 176.094 0.019 0.000 1.028 337 V CA -0.354 61.955 62.300 0.016 0.000 0.860 337 V CB 1.280 33.112 31.823 0.014 0.000 0.990 337 V HN 0.762 nan 8.190 nan 0.000 0.453 338 S N 6.547 122.260 115.700 0.021 0.000 2.528 338 S HA 0.624 5.095 4.470 0.001 0.000 0.277 338 S C -0.111 174.503 174.600 0.025 0.000 1.297 338 S CA -0.279 57.936 58.200 0.025 0.000 1.052 338 S CB 0.368 63.584 63.200 0.028 0.000 0.917 338 S HN 0.690 nan 8.310 nan 0.000 0.492 339 I N 0.705 121.291 120.570 0.027 0.000 2.730 339 I HA 0.689 4.860 4.170 0.001 0.000 0.298 339 I C -2.530 173.607 176.117 0.033 0.000 1.089 339 I CA -2.655 58.661 61.300 0.027 0.000 1.041 339 I CB 1.423 39.437 38.000 0.023 0.000 1.235 339 I HN 0.329 nan 8.210 nan 0.000 0.423 340 P HA 0.205 nan 4.420 nan 0.000 0.272 340 P C -1.097 176.229 177.300 0.044 0.000 1.230 340 P CA -0.159 62.964 63.100 0.038 0.000 0.788 340 P CB 0.596 32.316 31.700 0.034 0.000 0.949 341 Q N 0.363 120.196 119.800 0.054 0.000 2.327 341 Q HA 0.407 4.748 4.340 0.001 0.000 0.254 341 Q C 0.346 176.379 176.000 0.055 0.000 0.952 341 Q CA -0.040 55.804 55.803 0.068 0.000 0.884 341 Q CB 0.806 29.606 28.738 0.103 0.000 1.224 341 Q HN 0.654 nan 8.270 nan 0.000 0.422 342 S N 0.626 116.359 115.700 0.054 0.000 2.732 342 S HA 0.358 4.829 4.470 0.001 0.000 0.293 342 S C 0.541 175.170 174.600 0.049 0.000 1.159 342 S CA -0.891 57.335 58.200 0.042 0.000 0.847 342 S CB 0.453 63.672 63.200 0.031 0.000 1.169 342 S HN 0.760 nan 8.310 nan 0.000 0.501 343 I N 1.309 121.902 120.570 0.039 0.000 2.423 343 I HA -0.152 4.018 4.170 0.001 0.000 0.254 343 I C 2.093 178.233 176.117 0.038 0.000 1.151 343 I CA 1.647 62.971 61.300 0.040 0.000 1.421 343 I CB -0.359 37.656 38.000 0.026 0.000 1.079 343 I HN 0.720 nan 8.210 nan 0.000 0.431 344 S N 0.524 116.242 115.700 0.030 0.000 2.370 344 S HA -0.216 4.255 4.470 0.001 0.000 0.226 344 S C 1.719 176.333 174.600 0.023 0.000 1.033 344 S CA 1.950 60.164 58.200 0.023 0.000 1.011 344 S CB -0.198 63.013 63.200 0.019 0.000 0.852 344 S HN 0.556 nan 8.310 nan 0.000 0.457 345 E N 0.040 120.261 120.200 0.034 0.000 2.276 345 E HA 0.023 4.374 4.350 0.001 0.000 0.193 345 E C 2.039 178.665 176.600 0.043 0.000 0.983 345 E CA 1.033 57.449 56.400 0.027 0.000 0.861 345 E CB -0.134 29.587 29.700 0.035 0.000 0.817 345 E HN 0.618 nan 8.360 nan 0.000 0.485 346 T N -1.719 112.905 114.554 0.117 0.000 3.107 346 T HA 0.072 4.422 4.350 0.001 0.000 0.249 346 T C 0.824 175.648 174.700 0.207 0.000 1.096 346 T CA 0.237 62.496 62.100 0.266 0.000 1.012 346 T CB -0.392 68.669 68.868 0.322 0.000 0.977 346 T HN 0.122 nan 8.240 nan 0.000 0.527 347 T N -1.899 112.708 114.554 0.089 0.000 2.940 347 T HA 0.804 5.155 4.350 0.001 0.000 0.288 347 T C -0.018 174.688 174.700 0.010 0.000 1.045 347 T CA -0.484 61.649 62.100 0.056 0.000 1.018 347 T CB 1.960 70.848 68.868 0.034 0.000 1.151 347 T HN 0.534 nan 8.240 nan 0.000 0.529 348 G N 0.513 109.309 108.800 -0.007 0.000 2.523 348 G HA2 0.626 4.586 3.960 0.001 0.000 0.291 348 G HA3 0.626 4.586 3.960 0.001 0.000 0.291 348 G C -3.130 171.719 174.900 -0.086 0.000 1.450 348 G CA -1.105 43.976 45.100 -0.032 0.000 0.790 348 G HN 0.802 nan 8.290 nan 0.000 0.496 349 P HA 0.218 nan 4.420 nan 0.000 0.271 349 P C -0.962 176.037 177.300 -0.503 0.000 1.218 349 P CA -0.431 62.436 63.100 -0.389 0.000 0.780 349 P CB 1.193 32.542 31.700 -0.586 0.000 0.901 350 N N 1.651 120.040 118.700 -0.519 0.000 2.372 350 N HA 0.193 4.934 4.740 0.001 0.000 0.285 350 N C -0.702 174.517 175.510 -0.485 0.000 1.008 350 N CA -0.429 52.413 53.050 -0.346 0.000 0.880 350 N CB 0.725 39.115 38.487 -0.162 0.000 1.239 350 N HN 0.149 nan 8.380 nan 0.000 0.484 351 F N 1.575 121.541 119.950 0.026 0.000 2.639 351 F HA 0.240 4.768 4.527 0.001 0.000 0.300 351 F C 2.071 177.904 175.800 0.055 0.000 1.109 351 F CA -0.305 57.724 58.000 0.048 0.000 1.335 351 F CB 0.285 39.357 39.000 0.120 0.000 1.014 351 F HN 0.448 nan 8.300 nan 0.000 0.537 352 S N -0.757 114.952 115.700 0.015 0.000 2.402 352 S HA -0.243 4.228 4.470 0.001 0.000 0.233 352 S C 1.257 175.762 174.600 -0.158 0.000 1.030 352 S CA 1.533 59.673 58.200 -0.099 0.000 1.003 352 S CB -0.518 62.505 63.200 -0.295 0.000 0.813 352 S HN 0.586 nan 8.310 nan 0.000 0.477 353 H N -0.535 118.613 119.070 0.129 0.000 2.517 353 H HA 0.348 4.905 4.556 0.002 0.000 0.282 353 H C -0.028 175.335 175.328 0.060 0.000 1.023 353 H CA -0.640 55.461 56.048 0.088 0.000 1.169 353 H CB 0.128 29.916 29.762 0.042 0.000 1.454 353 H HN 0.155 nan 8.280 nan 0.000 0.556 354 L N 1.361 122.652 121.223 0.113 0.000 2.426 354 L HA 0.278 4.619 4.340 0.001 0.000 0.271 354 L C 0.863 177.590 176.870 -0.239 0.000 1.169 354 L CA -0.080 54.678 54.840 -0.137 0.000 0.836 354 L CB 0.730 42.608 42.059 -0.301 0.000 1.112 354 L HN 0.150 nan 8.230 nan 0.000 0.465 355 G N 4.897 113.569 108.800 -0.213 0.000 2.530 355 G HA2 0.326 4.287 3.960 0.001 0.000 0.313 355 G HA3 0.326 4.287 3.960 0.001 0.000 0.313 355 G C -0.660 174.137 174.900 -0.173 0.000 0.971 355 G CA -0.369 44.672 45.100 -0.100 0.000 1.237 355 G HN 0.447 nan 8.290 nan 0.000 0.446 356 F N 1.684 121.662 119.950 0.047 0.000 2.396 356 F HA 0.464 4.992 4.527 0.002 0.000 0.343 356 F C 1.338 177.158 175.800 0.034 0.000 1.104 356 F CA -0.290 57.736 58.000 0.043 0.000 1.161 356 F CB 1.383 40.408 39.000 0.042 0.000 1.146 356 F HN 0.481 nan 8.300 nan 0.000 0.522 357 G N 0.825 109.754 108.800 0.216 0.000 2.606 357 G HA2 0.372 4.333 3.960 0.001 0.000 0.252 357 G HA3 0.372 4.333 3.960 0.001 0.000 0.252 357 G C 0.761 175.734 174.900 0.121 0.000 1.206 357 G CA -0.170 45.002 45.100 0.120 0.000 0.861 357 G HN 0.903 nan 8.290 nan 0.000 0.561 358 A N -0.201 122.610 122.820 -0.016 0.000 2.015 358 A HA -0.020 4.301 4.320 0.001 0.000 0.219 358 A C 1.522 179.095 177.584 -0.019 0.000 1.163 358 A CA 1.191 53.171 52.037 -0.095 0.000 0.646 358 A CB -0.279 18.523 19.000 -0.330 0.000 0.806 358 A HN 0.650 nan 8.150 nan 0.000 0.448 359 H N -0.915 118.268 119.070 0.189 0.000 2.528 359 H HA 0.125 4.682 4.556 0.001 0.000 0.282 359 H C 0.297 175.734 175.328 0.183 0.000 1.097 359 H CA -0.068 56.067 56.048 0.144 0.000 1.121 359 H CB 0.031 29.833 29.762 0.066 0.000 1.590 359 H HN 0.387 nan 8.280 nan 0.000 0.553 360 D N 0.594 121.227 120.400 0.388 0.000 2.190 360 D HA -0.168 4.473 4.640 0.001 0.000 0.200 360 D C 1.688 178.234 176.300 0.410 0.000 0.992 360 D CA 1.462 55.682 54.000 0.366 0.000 0.854 360 D CB -0.132 40.901 40.800 0.388 0.000 0.936 360 D HN 0.775 nan 8.370 nan 0.000 0.462 361 H N -2.655 116.568 119.070 0.255 0.000 2.549 361 H HA 0.297 4.854 4.556 0.001 0.000 0.279 361 H C -0.365 175.188 175.328 0.376 0.000 1.018 361 H CA -0.433 55.843 56.048 0.380 0.000 1.175 361 H CB 0.325 30.140 29.762 0.088 0.000 1.485 361 H HN -0.207 nan 8.280 nan 0.000 0.543 362 D N 1.180 121.451 120.400 -0.216 0.000 2.462 362 D HA 0.094 4.735 4.640 0.001 0.000 0.249 362 D C 0.441 176.744 176.300 0.005 0.000 1.117 362 D CA -0.617 53.290 54.000 -0.155 0.000 0.900 362 D CB 0.827 41.454 40.800 -0.288 0.000 1.039 362 D HN 0.204 nan 8.370 nan 0.000 0.516 363 L N 2.837 124.102 121.223 0.071 0.000 2.549 363 L HA -0.053 4.288 4.340 0.001 0.000 0.230 363 L C 1.884 178.838 176.870 0.141 0.000 1.162 363 L CA 0.619 55.502 54.840 0.072 0.000 0.834 363 L CB -0.315 41.798 42.059 0.091 0.000 0.947 363 L HN 0.435 nan 8.230 nan 0.000 0.452 364 L N -1.566 119.722 121.223 0.108 0.000 2.270 364 L HA 0.001 4.342 4.340 0.001 0.000 0.210 364 L C 1.789 178.683 176.870 0.039 0.000 1.104 364 L CA 1.490 56.389 54.840 0.100 0.000 0.804 364 L CB -0.132 41.963 42.059 0.060 0.000 0.937 364 L HN 0.200 nan 8.230 nan 0.000 0.450 365 L N -0.962 120.237 121.223 -0.040 0.000 2.878 365 L HA 0.172 4.513 4.340 0.001 0.000 0.253 365 L C 1.271 178.105 176.870 -0.061 0.000 1.135 365 L CA 0.052 54.817 54.840 -0.125 0.000 0.943 365 L CB -0.133 41.662 42.059 -0.441 0.000 1.307 365 L HN 0.274 nan 8.230 nan 0.000 0.545 366 N N 0.294 119.009 118.700 0.026 0.000 2.461 366 N HA -0.073 4.668 4.740 0.001 0.000 0.188 366 N C 0.180 175.762 175.510 0.120 0.000 1.134 366 N CA 0.086 53.194 53.050 0.096 0.000 0.878 366 N CB 0.040 38.604 38.487 0.128 0.000 0.972 366 N HN 0.178 nan 8.380 nan 0.000 0.456 372 L N 1.956 123.205 121.223 0.044 0.000 2.325 372 L HA 0.593 4.934 4.340 0.001 0.000 0.279 372 L C -1.873 175.032 176.870 0.057 0.000 1.054 372 L CA -1.981 52.889 54.840 0.050 0.000 0.804 372 L CB 0.887 42.962 42.059 0.026 0.000 1.200 372 L HN 0.253 nan 8.230 nan 0.000 0.436 373 P HA 0.201 nan 4.420 nan 0.000 0.270 373 P C -0.478 176.804 177.300 -0.030 0.000 1.223 373 P CA -0.112 63.017 63.100 0.047 0.000 0.785 373 P CB 0.482 32.222 31.700 0.067 0.000 0.923 374 I N 1.167 121.698 120.570 -0.066 0.000 2.395 374 I HA 0.566 4.737 4.170 0.001 0.000 0.289 374 I C 1.035 177.069 176.117 -0.137 0.000 1.023 374 I CA 0.771 62.023 61.300 -0.079 0.000 1.350 374 I CB 0.380 38.343 38.000 -0.062 0.000 1.409 374 I HN 0.575 nan 8.210 nan 0.000 0.507 375 G N 4.652 113.381 108.800 -0.118 0.000 2.351 375 G HA2 -0.022 3.939 3.960 0.001 0.000 0.353 375 G HA3 -0.022 3.939 3.960 0.001 0.000 0.353 375 G C -1.293 173.539 174.900 -0.113 0.000 1.358 375 G CA -0.985 44.026 45.100 -0.148 0.000 0.995 375 G HN 0.540 nan 8.290 nan 0.000 0.611 376 E N 0.817 120.944 120.200 -0.121 0.000 2.104 376 E HA 0.260 4.610 4.350 0.001 0.000 0.278 376 E C 0.451 177.017 176.600 -0.057 0.000 1.127 376 E CA -0.113 56.238 56.400 -0.081 0.000 0.897 376 E CB 0.647 30.287 29.700 -0.100 0.000 1.043 376 E HN 0.350 nan 8.360 nan 0.000 0.410 377 R N 3.447 123.934 120.500 -0.021 0.000 2.370 377 R HA 0.266 4.607 4.340 0.001 0.000 0.309 377 R C 0.243 176.577 176.300 0.056 0.000 1.059 377 R CA 0.223 56.331 56.100 0.015 0.000 0.981 377 R CB -0.032 30.279 30.300 0.018 0.000 0.972 377 R HN 0.523 nan 8.270 nan 0.000 0.437 378 I N -0.782 119.844 120.570 0.094 0.000 2.894 378 I HA 0.515 4.686 4.170 0.001 0.000 0.302 378 I C -0.842 175.394 176.117 0.199 0.000 1.188 378 I CA -1.281 60.121 61.300 0.169 0.000 1.014 378 I CB 2.002 40.156 38.000 0.256 0.000 1.242 378 I HN 0.367 nan 8.210 nan 0.000 0.430 379 I N 4.105 124.807 120.570 0.220 0.000 2.392 379 I HA 0.453 4.624 4.170 0.001 0.000 0.295 379 I C -0.632 175.677 176.117 0.319 0.000 0.985 379 I CA -0.970 60.471 61.300 0.236 0.000 1.221 379 I CB 2.000 40.099 38.000 0.164 0.000 1.366 379 I HN 0.319 nan 8.210 nan 0.000 0.467 380 V N 6.204 126.353 119.914 0.391 0.000 2.334 380 V HA 0.780 4.901 4.120 0.001 0.000 0.281 380 V C 0.053 176.411 176.094 0.440 0.000 1.016 380 V CA -0.267 62.318 62.300 0.475 0.000 0.832 380 V CB 1.031 33.198 31.823 0.573 0.000 0.999 380 V HN 0.850 nan 8.190 nan 0.000 0.439 381 A N 3.677 126.631 122.820 0.224 0.000 2.532 381 A HA 1.089 5.410 4.320 0.001 0.000 0.290 381 A C -0.007 177.413 177.584 -0.274 0.000 1.143 381 A CA -0.098 51.850 52.037 -0.149 0.000 0.728 381 A CB 2.231 21.195 19.000 -0.059 0.000 1.317 381 A HN 1.484 nan 8.150 nan 0.000 0.414 382 G N -0.520 107.894 108.800 -0.642 0.000 2.323 382 G HA2 0.512 4.473 3.960 0.001 0.000 0.291 382 G HA3 0.512 4.473 3.960 0.001 0.000 0.291 382 G C -1.589 173.113 174.900 -0.330 0.000 1.278 382 G CA -0.708 44.204 45.100 -0.312 0.000 0.860 382 G HN 0.760 nan 8.290 nan 0.000 0.504 383 R N -0.984 119.384 120.500 -0.220 0.000 2.750 383 R HA 0.674 5.015 4.340 0.001 0.000 0.281 383 R C -1.151 175.078 176.300 -0.119 0.000 0.972 383 R CA -0.644 55.236 56.100 -0.366 0.000 0.912 383 R CB 2.372 32.312 30.300 -0.600 0.000 1.187 383 R HN 0.397 nan 8.270 nan 0.000 0.464 384 V N 4.978 124.847 119.914 -0.075 0.000 2.350 384 V HA 0.364 4.484 4.120 0.001 0.000 0.276 384 V C 0.144 176.202 176.094 -0.059 0.000 1.028 384 V CA -0.499 61.787 62.300 -0.025 0.000 0.860 384 V CB 1.090 32.940 31.823 0.045 0.000 0.990 384 V HN 0.583 nan 8.190 nan 0.000 0.453 385 V N 1.747 121.628 119.914 -0.055 0.000 3.155 385 V HA 0.862 4.983 4.120 0.001 0.000 0.313 385 V C -0.609 175.486 176.094 0.002 0.000 1.162 385 V CA -0.818 61.463 62.300 -0.031 0.000 1.048 385 V CB 2.282 34.076 31.823 -0.049 0.000 1.092 385 V HN 0.771 nan 8.190 nan 0.000 0.447 386 D N -0.089 120.331 120.400 0.032 0.000 2.487 386 D HA 0.288 4.929 4.640 0.001 0.000 0.262 386 D C 0.676 176.968 176.300 -0.013 0.000 1.130 386 D CA -0.446 53.585 54.000 0.052 0.000 1.038 386 D CB 1.290 42.172 40.800 0.136 0.000 1.142 386 D HN 0.610 nan 8.370 nan 0.000 0.575 387 Q N -1.269 118.473 119.800 -0.096 0.000 2.364 387 Q HA -0.119 4.222 4.340 0.001 0.000 0.207 387 Q C 0.770 176.603 176.000 -0.279 0.000 0.970 387 Q CA 1.039 56.703 55.803 -0.232 0.000 0.888 387 Q CB -0.209 28.326 28.738 -0.339 0.000 0.951 387 Q HN 0.515 nan 8.270 nan 0.000 0.469 388 Y N -1.024 119.268 120.300 -0.013 0.000 2.490 388 Y HA 0.151 4.702 4.550 0.002 0.000 0.281 388 Y C 1.616 177.505 175.900 -0.018 0.000 1.174 388 Y CA 0.614 58.705 58.100 -0.016 0.000 1.295 388 Y CB 0.449 38.901 38.460 -0.013 0.000 1.062 388 Y HN 0.178 nan 8.280 nan 0.000 0.522 389 G N 0.488 109.339 108.800 0.086 0.000 2.157 389 G HA2 -0.326 3.635 3.960 0.001 0.000 0.248 389 G HA3 -0.326 3.635 3.960 0.001 0.000 0.248 389 G C 0.341 175.269 174.900 0.047 0.000 0.979 389 G CA 0.147 45.273 45.100 0.043 0.000 0.650 389 G HN 0.375 nan 8.290 nan 0.000 0.529 390 K N 1.155 121.602 120.400 0.078 0.000 2.298 390 K HA 0.508 4.829 4.320 0.001 0.000 0.280 390 K C -2.334 174.285 176.600 0.031 0.000 1.032 390 K CA -1.622 54.698 56.287 0.054 0.000 0.958 390 K CB 0.963 33.505 32.500 0.070 0.000 0.978 390 K HN 0.061 nan 8.250 nan 0.000 0.472 391 P HA 0.005 nan 4.420 nan 0.000 0.272 391 P C -1.247 176.061 177.300 0.014 0.000 1.223 391 P CA -0.504 62.587 63.100 -0.016 0.000 0.784 391 P CB 0.862 32.550 31.700 -0.021 0.000 0.923 392 V N 4.515 124.435 119.914 0.010 0.000 2.266 392 V HA 0.287 4.408 4.120 0.001 0.000 0.271 392 V C -1.907 174.211 176.094 0.041 0.000 1.032 392 V CA -1.731 60.594 62.300 0.041 0.000 0.806 392 V CB 0.879 32.737 31.823 0.057 0.000 1.052 392 V HN 0.576 nan 8.190 nan 0.000 0.449 393 P HA 0.254 nan 4.420 nan 0.000 0.279 393 P C -0.111 177.221 177.300 0.052 0.000 1.252 393 P CA -0.291 62.836 63.100 0.044 0.000 0.811 393 P CB 0.552 32.275 31.700 0.039 0.000 1.035 394 N N -2.284 116.446 118.700 0.049 0.000 2.714 394 N HA -0.157 4.584 4.740 0.001 0.000 0.252 394 N C -0.316 175.252 175.510 0.097 0.000 1.014 394 N CA 0.822 53.906 53.050 0.056 0.000 0.735 394 N CB -1.509 37.001 38.487 0.038 0.000 0.924 394 N HN 0.453 nan 8.380 nan 0.000 0.540 395 T N 0.251 114.869 114.554 0.107 0.000 2.895 395 T HA 0.544 4.895 4.350 0.001 0.000 0.283 395 T C -0.435 174.363 174.700 0.163 0.000 1.014 395 T CA -0.737 61.454 62.100 0.151 0.000 1.037 395 T CB 1.099 70.040 68.868 0.122 0.000 1.006 395 T HN 0.215 nan 8.240 nan 0.000 0.468 396 L N 5.557 126.915 121.223 0.225 0.000 2.319 396 L HA 0.595 4.936 4.340 0.001 0.000 0.280 396 L C -1.003 175.937 176.870 0.116 0.000 1.099 396 L CA 0.052 54.987 54.840 0.159 0.000 0.828 396 L CB 0.724 42.816 42.059 0.056 0.000 1.150 396 L HN 0.372 nan 8.230 nan 0.000 0.442 397 V N 5.213 125.196 119.914 0.115 0.000 2.407 397 V HA 0.488 4.609 4.120 0.001 0.000 0.291 397 V C -0.382 175.834 176.094 0.204 0.000 1.018 397 V CA -0.664 61.721 62.300 0.142 0.000 0.842 397 V CB 1.426 33.298 31.823 0.082 0.000 0.996 397 V HN 0.786 nan 8.190 nan 0.000 0.426 398 E N 5.058 125.327 120.200 0.115 0.000 2.212 398 E HA 0.837 5.188 4.350 0.001 0.000 0.268 398 E C -0.700 175.821 176.600 -0.133 0.000 0.902 398 E CA -0.798 55.644 56.400 0.071 0.000 0.779 398 E CB 2.448 32.211 29.700 0.105 0.000 1.172 398 E HN 0.746 nan 8.360 nan 0.000 0.409 399 M N 0.326 119.766 119.600 -0.268 0.000 2.575 399 M HA 0.781 5.262 4.480 0.001 0.000 0.284 399 M C -1.915 174.354 176.300 -0.052 0.000 1.253 399 M CA -0.687 54.293 55.300 -0.533 0.000 0.861 399 M CB 1.450 33.246 32.600 -1.339 0.000 1.733 399 M HN 0.602 nan 8.290 nan 0.000 0.462 400 W N 0.312 121.482 121.300 -0.216 0.000 3.248 400 W HA 0.823 5.484 4.660 0.002 0.000 0.311 400 W C -2.029 174.530 176.519 0.067 0.000 1.258 400 W CA -0.450 56.850 57.345 -0.076 0.000 1.191 400 W CB 0.807 30.251 29.460 -0.026 0.000 1.389 400 W HN 1.185 nan 8.180 nan 0.000 0.561 401 Q N 1.430 121.353 119.800 0.204 0.000 2.756 401 Q HA 0.750 5.091 4.340 0.001 0.000 0.295 401 Q C -1.310 174.619 176.000 -0.117 0.000 0.903 401 Q CA -1.153 54.677 55.803 0.045 0.000 0.768 401 Q CB 1.407 30.117 28.738 -0.046 0.000 1.472 401 Q HN 0.981 nan 8.270 nan 0.000 0.416 402 A N 1.105 123.547 122.820 -0.631 0.000 2.249 402 A HA 0.568 4.889 4.320 0.001 0.000 0.281 402 A C -0.115 177.331 177.584 -0.230 0.000 1.127 402 A CA 0.048 51.649 52.037 -0.728 0.000 0.833 402 A CB -0.038 18.298 19.000 -1.106 0.000 1.140 402 A HN 0.837 nan 8.150 nan 0.000 0.502 403 N N -0.924 117.657 118.700 -0.198 0.000 2.366 403 N HA 0.373 5.114 4.740 0.001 0.000 0.277 403 N C 0.890 176.207 175.510 -0.322 0.000 1.275 403 N CA 0.268 53.112 53.050 -0.344 0.000 0.964 403 N CB 0.070 38.426 38.487 -0.218 0.000 1.167 403 N HN 0.629 nan 8.380 nan 0.000 0.568 404 A N -1.287 121.317 122.820 -0.361 0.000 2.024 404 A HA 0.022 4.343 4.320 0.001 0.000 0.220 404 A C 1.783 179.290 177.584 -0.129 0.000 1.164 404 A CA 1.726 53.613 52.037 -0.251 0.000 0.643 404 A CB -1.451 17.405 19.000 -0.241 0.000 0.806 404 A HN 0.828 nan 8.150 nan 0.000 0.451 405 G N -2.512 106.239 108.800 -0.081 0.000 3.088 405 G HA2 0.388 4.349 3.960 0.001 0.000 0.217 405 G HA3 0.388 4.349 3.960 0.001 0.000 0.217 405 G C 1.064 176.059 174.900 0.157 0.000 1.159 405 G CA 0.470 45.584 45.100 0.024 0.000 0.760 405 G HN 1.602 nan 8.290 nan 0.000 0.550 406 G N -0.380 108.468 108.800 0.079 0.000 2.141 406 G HA2 -0.247 3.714 3.960 0.001 0.000 0.242 406 G HA3 -0.247 3.714 3.960 0.001 0.000 0.242 406 G C 0.323 175.264 174.900 0.068 0.000 0.982 406 G CA 0.231 45.422 45.100 0.152 0.000 0.662 406 G HN 0.697 nan 8.290 nan 0.000 0.527 407 R N 0.035 120.548 120.500 0.022 0.000 2.265 407 R HA 0.667 5.008 4.340 0.001 0.000 0.319 407 R C -0.405 175.845 176.300 -0.083 0.000 1.006 407 R CA -0.853 55.273 56.100 0.043 0.000 0.880 407 R CB 0.166 30.505 30.300 0.065 0.000 1.077 407 R HN 0.165 nan 8.270 nan 0.000 0.454 408 Y N 2.366 122.641 120.300 -0.042 0.000 2.320 408 Y HA 0.338 4.889 4.550 0.001 0.000 0.324 408 Y C 0.825 176.740 175.900 0.025 0.000 1.190 408 Y CA -0.338 57.753 58.100 -0.016 0.000 1.215 408 Y CB 1.218 39.647 38.460 -0.053 0.000 1.221 408 Y HN 0.401 nan 8.280 nan 0.000 0.486 409 R N 3.881 124.486 120.500 0.175 0.000 2.870 409 R HA 0.158 4.499 4.340 0.001 0.000 0.254 409 R C -1.405 174.969 176.300 0.123 0.000 1.392 409 R CA 0.022 56.166 56.100 0.073 0.000 1.322 409 R CB -0.467 29.784 30.300 -0.082 0.000 1.205 409 R HN 0.698 nan 8.270 nan 0.000 0.597 410 H N 1.569 120.662 119.070 0.039 0.000 3.085 410 H HA 0.139 4.696 4.556 0.002 0.000 0.356 410 H C -0.130 175.203 175.328 0.008 0.000 1.178 410 H CA -0.667 55.384 56.048 0.005 0.000 1.214 410 H CB 1.632 31.383 29.762 -0.019 0.000 1.881 410 H HN 0.176 nan 8.280 nan 0.000 0.538 411 K N 2.171 122.714 120.400 0.239 0.000 2.034 411 K HA -0.150 4.171 4.320 0.001 0.000 0.214 411 K C 1.314 178.055 176.600 0.236 0.000 1.051 411 K CA 2.283 58.691 56.287 0.202 0.000 0.931 411 K CB -0.236 32.323 32.500 0.098 0.000 0.715 411 K HN 0.615 nan 8.250 nan 0.000 0.446 412 N N 0.390 119.294 118.700 0.340 0.000 2.550 412 N HA -0.095 4.646 4.740 0.001 0.000 0.186 412 N C -0.325 175.184 175.510 -0.001 0.000 1.110 412 N CA 0.131 53.217 53.050 0.060 0.000 0.912 412 N CB 0.039 38.493 38.487 -0.055 0.000 0.968 412 N HN 0.155 nan 8.380 nan 0.000 0.448 413 D N 0.803 121.227 120.400 0.040 0.000 2.339 413 D HA 0.106 4.747 4.640 0.001 0.000 0.241 413 D C 0.137 176.496 176.300 0.098 0.000 1.183 413 D CA -0.365 53.666 54.000 0.053 0.000 0.859 413 D CB 0.512 41.358 40.800 0.076 0.000 1.067 413 D HN -0.084 nan 8.370 nan 0.000 0.484 414 R N 3.486 124.047 120.500 0.102 0.000 2.586 414 R HA 0.080 4.421 4.340 0.001 0.000 0.336 414 R C -0.159 176.238 176.300 0.161 0.000 1.060 414 R CA -0.698 55.465 56.100 0.106 0.000 1.079 414 R CB -1.148 29.197 30.300 0.075 0.000 1.317 414 R HN 0.444 nan 8.270 nan 0.000 0.568 415 Y N 2.648 122.972 120.300 0.040 0.000 2.578 415 Y HA -0.081 4.470 4.550 0.002 0.000 0.339 415 Y C 1.713 177.640 175.900 0.045 0.000 1.231 415 Y CA -0.551 57.578 58.100 0.048 0.000 1.461 415 Y CB 0.849 39.348 38.460 0.065 0.000 1.323 415 Y HN 0.115 nan 8.280 nan 0.000 0.590 416 L N 3.000 124.039 121.223 -0.306 0.000 2.376 416 L HA 0.261 4.602 4.340 0.001 0.000 0.219 416 L C 0.732 177.328 176.870 -0.458 0.000 1.133 416 L CA 0.800 55.447 54.840 -0.323 0.000 0.816 416 L CB -1.055 40.912 42.059 -0.155 0.000 0.933 416 L HN 0.629 nan 8.230 nan 0.000 0.449 417 A N 2.375 124.684 122.820 -0.852 0.000 2.425 417 A HA 0.489 4.809 4.320 0.001 0.000 0.249 417 A C -2.121 175.340 177.584 -0.206 0.000 1.084 417 A CA -1.085 50.685 52.037 -0.445 0.000 0.781 417 A CB -0.500 18.268 19.000 -0.386 0.000 1.019 417 A HN 0.270 nan 8.150 nan 0.000 0.490 418 P HA 0.285 nan 4.420 nan 0.000 0.274 418 P C -0.489 176.790 177.300 -0.035 0.000 1.237 418 P CA -0.256 62.807 63.100 -0.061 0.000 0.793 418 P CB 0.606 32.279 31.700 -0.045 0.000 0.977 419 L N 1.147 122.363 121.223 -0.011 0.000 2.436 419 L HA 0.225 4.566 4.340 0.001 0.000 0.265 419 L C 1.011 177.884 176.870 0.005 0.000 1.168 419 L CA 0.015 54.856 54.840 0.001 0.000 0.815 419 L CB 0.104 42.170 42.059 0.012 0.000 1.109 419 L HN 0.372 nan 8.230 nan 0.000 0.462 420 D N 2.998 123.406 120.400 0.014 0.000 2.349 420 D HA 0.202 4.843 4.640 0.001 0.000 0.232 420 D C -1.712 174.632 176.300 0.073 0.000 1.071 420 D CA -2.107 51.913 54.000 0.034 0.000 0.832 420 D CB 1.812 42.625 40.800 0.020 0.000 1.086 420 D HN 0.172 nan 8.370 nan 0.000 0.504 421 P HA -0.089 nan 4.420 nan 0.000 0.223 421 P C 0.036 177.514 177.300 0.296 0.000 1.144 421 P CA 0.897 64.104 63.100 0.180 0.000 0.783 421 P CB 0.319 32.094 31.700 0.124 0.000 0.771 422 N N -2.159 116.688 118.700 0.245 0.000 2.214 422 N HA 0.160 4.901 4.740 0.001 0.000 0.214 422 N C -0.611 175.115 175.510 0.361 0.000 1.132 422 N CA -0.279 52.965 53.050 0.323 0.000 0.856 422 N CB 0.085 38.685 38.487 0.188 0.000 1.020 422 N HN 0.043 nan 8.380 nan 0.000 0.509 423 F N -0.522 119.397 119.950 -0.052 0.000 2.529 423 F HA 0.614 5.141 4.527 0.001 0.000 0.320 423 F C 0.921 176.250 175.800 -0.784 0.000 1.118 423 F CA -0.895 56.959 58.000 -0.244 0.000 0.915 423 F CB 1.563 40.462 39.000 -0.168 0.000 1.161 423 F HN -0.090 nan 8.300 nan 0.000 0.445 424 G N 1.611 109.610 108.800 -1.334 0.000 2.789 424 G HA2 0.385 4.346 3.960 0.001 0.000 0.207 424 G HA3 0.385 4.346 3.960 0.001 0.000 0.207 424 G C 0.819 175.176 174.900 -0.905 0.000 1.153 424 G CA 0.210 44.618 45.100 -1.153 0.000 0.847 424 G HN 1.700 nan 8.290 nan 0.000 0.615 425 G N -1.079 107.018 108.800 -1.173 0.000 2.167 425 G HA2 0.032 3.993 3.960 0.001 0.000 0.194 425 G HA3 0.032 3.993 3.960 0.001 0.000 0.194 425 G C -0.326 174.449 174.900 -0.207 0.000 1.027 425 G CA -0.034 44.652 45.100 -0.690 0.000 0.717 425 G HN 1.120 nan 8.290 nan 0.000 0.501 426 V N -0.779 119.028 119.914 -0.179 0.000 2.841 426 V HA 0.984 5.104 4.120 0.001 0.000 0.310 426 V C 0.551 176.624 176.094 -0.035 0.000 1.090 426 V CA -0.085 62.190 62.300 -0.042 0.000 0.930 426 V CB 1.974 33.788 31.823 -0.016 0.000 1.014 426 V HN 1.259 nan 8.190 nan 0.000 0.425 427 G N 3.019 111.797 108.800 -0.036 0.000 2.690 427 G HA2 0.863 4.824 3.960 0.001 0.000 0.291 427 G HA3 0.863 4.824 3.960 0.001 0.000 0.291 427 G C -1.434 173.593 174.900 0.212 0.000 1.403 427 G CA -0.978 44.176 45.100 0.090 0.000 0.864 427 G HN 0.914 nan 8.290 nan 0.000 0.480 428 R N -1.714 119.079 120.500 0.488 0.000 2.668 428 R HA 0.780 5.121 4.340 0.001 0.000 0.272 428 R C -1.571 174.955 176.300 0.377 0.000 1.019 428 R CA -0.862 55.516 56.100 0.462 0.000 0.894 428 R CB 1.503 32.020 30.300 0.361 0.000 1.228 428 R HN 0.887 nan 8.270 nan 0.000 0.460 429 C N 2.771 122.143 119.300 0.120 0.000 2.811 429 C HA 0.579 5.040 4.460 0.001 0.000 0.352 429 C C -1.373 173.465 174.990 -0.253 0.000 1.098 429 C CA -0.719 58.143 59.018 -0.261 0.000 1.295 429 C CB 1.436 28.860 27.740 -0.526 0.000 1.758 429 C HN 0.910 nan 8.230 nan 0.000 0.488 430 L N 5.564 126.515 121.223 -0.452 0.000 2.292 430 L HA 0.634 4.975 4.340 0.001 0.000 0.284 430 L C 1.074 177.877 176.870 -0.112 0.000 1.065 430 L CA 0.672 55.385 54.840 -0.212 0.000 0.806 430 L CB 1.819 43.701 42.059 -0.295 0.000 1.175 430 L HN 0.937 nan 8.230 nan 0.000 0.431 431 T N 0.284 114.839 114.554 0.001 0.000 2.900 431 T HA 0.267 4.618 4.350 0.001 0.000 0.307 431 T C 0.058 174.773 174.700 0.024 0.000 1.065 431 T CA -0.553 61.574 62.100 0.046 0.000 1.105 431 T CB 0.502 69.422 68.868 0.087 0.000 0.979 431 T HN 0.696 nan 8.240 nan 0.000 0.544 432 D N 0.806 121.237 120.400 0.052 0.000 2.440 432 D HA 0.221 4.862 4.640 0.001 0.000 0.269 432 D C 1.368 177.707 176.300 0.065 0.000 1.249 432 D CA -0.719 53.311 54.000 0.049 0.000 1.055 432 D CB -0.107 40.729 40.800 0.059 0.000 1.104 432 D HN 0.386 nan 8.370 nan 0.000 0.561 433 S N -1.111 114.625 115.700 0.061 0.000 2.400 433 S HA -0.166 4.305 4.470 0.001 0.000 0.232 433 S C 0.871 175.516 174.600 0.076 0.000 1.025 433 S CA 1.545 59.779 58.200 0.057 0.000 0.993 433 S CB -0.415 62.813 63.200 0.047 0.000 0.808 433 S HN 0.547 nan 8.310 nan 0.000 0.478 434 D N -0.397 120.083 120.400 0.133 0.000 2.328 434 D HA 0.330 4.971 4.640 0.001 0.000 0.221 434 D C 1.113 177.424 176.300 0.018 0.000 1.072 434 D CA 0.536 54.638 54.000 0.169 0.000 0.850 434 D CB 0.175 41.199 40.800 0.373 0.000 0.922 434 D HN 0.390 nan 8.370 nan 0.000 0.516 435 G N 0.181 108.982 108.800 0.000 0.000 2.137 435 G HA2 -0.300 3.661 3.960 0.001 0.000 0.237 435 G HA3 -0.300 3.661 3.960 0.001 0.000 0.237 435 G C -0.315 174.473 174.900 -0.187 0.000 1.002 435 G CA -0.373 44.671 45.100 -0.093 0.000 0.702 435 G HN 0.299 nan 8.290 nan 0.000 0.515 436 Y N 0.081 120.397 120.300 0.028 0.000 2.308 436 Y HA 0.611 5.161 4.550 0.001 0.000 0.329 436 Y C 0.596 176.502 175.900 0.010 0.000 1.111 436 Y CA -0.516 57.572 58.100 -0.019 0.000 1.179 436 Y CB 0.902 39.324 38.460 -0.063 0.000 1.201 436 Y HN 0.434 nan 8.280 nan 0.000 0.483 437 Y N -0.406 119.964 120.300 0.116 0.000 2.581 437 Y HA 0.840 5.390 4.550 0.001 0.000 0.345 437 Y C -0.896 174.993 175.900 -0.018 0.000 1.036 437 Y CA -1.512 56.569 58.100 -0.032 0.000 1.042 437 Y CB 1.754 40.187 38.460 -0.045 0.000 1.289 437 Y HN 0.467 nan 8.280 nan 0.000 0.471 438 S N 1.489 117.150 115.700 -0.065 0.000 2.547 438 S HA 0.839 5.310 4.470 0.001 0.000 0.270 438 S C -1.999 172.564 174.600 -0.061 0.000 1.150 438 S CA -0.690 57.500 58.200 -0.015 0.000 0.850 438 S CB 1.183 64.389 63.200 0.009 0.000 1.118 438 S HN 0.679 nan 8.310 nan 0.000 0.461 439 F N 0.619 120.784 119.950 0.358 0.000 2.613 439 F HA 0.693 5.220 4.527 0.001 0.000 0.310 439 F C 0.135 176.056 175.800 0.202 0.000 1.085 439 F CA -0.813 57.360 58.000 0.288 0.000 0.945 439 F CB 2.102 41.264 39.000 0.270 0.000 1.298 439 F HN 0.693 nan 8.300 nan 0.000 0.455 440 R N 1.295 121.999 120.500 0.340 0.000 2.476 440 R HA 0.714 5.055 4.340 0.001 0.000 0.305 440 R C -1.202 175.214 176.300 0.193 0.000 0.965 440 R CA 0.015 56.240 56.100 0.208 0.000 0.867 440 R CB 2.028 32.397 30.300 0.115 0.000 1.176 440 R HN 0.924 nan 8.270 nan 0.000 0.447 441 T N 3.023 117.687 114.554 0.184 0.000 2.626 441 T HA 0.526 4.877 4.350 0.001 0.000 0.299 441 T C -1.228 173.530 174.700 0.097 0.000 1.181 441 T CA -0.618 61.594 62.100 0.186 0.000 1.053 441 T CB 0.813 69.797 68.868 0.193 0.000 1.566 441 T HN 0.538 nan 8.240 nan 0.000 0.486 442 I N -0.143 120.430 120.570 0.006 0.000 2.648 442 I HA 0.685 4.856 4.170 0.001 0.000 0.304 442 I C -0.210 175.794 176.117 -0.188 0.000 1.009 442 I CA -1.123 60.090 61.300 -0.145 0.000 1.114 442 I CB 1.456 39.266 38.000 -0.316 0.000 1.293 442 I HN 0.488 nan 8.210 nan 0.000 0.449 443 K N 4.589 124.850 120.400 -0.232 0.000 2.368 443 K HA 0.380 4.701 4.320 0.001 0.000 0.282 443 K C -2.309 174.078 176.600 -0.354 0.000 1.035 443 K CA -1.471 54.589 56.287 -0.379 0.000 0.973 443 K CB 0.628 32.822 32.500 -0.511 0.000 0.957 443 K HN 0.482 nan 8.250 nan 0.000 0.474 444 P HA 0.142 nan 4.420 nan 0.000 0.276 444 P C -0.477 176.699 177.300 -0.207 0.000 1.244 444 P CA -0.479 62.469 63.100 -0.254 0.000 0.801 444 P CB 1.086 32.654 31.700 -0.220 0.000 1.006 445 G N 1.227 109.955 108.800 -0.120 0.000 2.437 445 G HA2 0.551 4.512 3.960 0.001 0.000 0.319 445 G HA3 0.551 4.512 3.960 0.001 0.000 0.319 445 G C -2.608 172.355 174.900 0.105 0.000 1.158 445 G CA -1.544 43.546 45.100 -0.018 0.000 0.899 445 G HN 0.319 nan 8.290 nan 0.000 0.502 446 P HA 0.293 nan 4.420 nan 0.000 0.274 446 P C -1.231 176.288 177.300 0.366 0.000 1.260 446 P CA -0.038 63.172 63.100 0.184 0.000 0.793 446 P CB 0.352 32.145 31.700 0.154 0.000 1.048 447 Y N -3.962 116.510 120.300 0.288 0.000 2.565 447 Y HA 0.597 5.148 4.550 0.002 0.000 0.330 447 Y C -3.243 172.584 175.900 -0.121 0.000 1.150 447 Y CA -3.055 55.072 58.100 0.047 0.000 1.055 447 Y CB 0.480 38.885 38.460 -0.091 0.000 1.337 447 Y HN 0.174 nan 8.280 nan 0.000 0.457 448 P HA 0.234 nan 4.420 nan 0.000 0.277 448 P C -1.126 176.079 177.300 -0.159 0.000 1.240 448 P CA 0.242 62.790 63.100 -0.919 0.000 0.798 448 P CB 1.141 31.862 31.700 -1.632 0.000 0.979 449 W N 1.493 122.559 121.300 -0.389 0.000 3.167 449 W HA 0.418 5.078 4.660 0.001 0.000 0.324 449 W C -1.060 175.373 176.519 -0.143 0.000 1.230 449 W CA -1.262 55.989 57.345 -0.156 0.000 1.184 449 W CB 0.523 29.964 29.460 -0.032 0.000 1.414 449 W HN 0.223 nan 8.180 nan 0.000 0.551 450 R N 2.918 123.350 120.500 -0.113 0.000 2.893 450 R HA 0.088 4.429 4.340 0.001 0.000 0.243 450 R C -0.022 176.034 176.300 -0.406 0.000 1.481 450 R CA 0.127 56.079 56.100 -0.247 0.000 1.250 450 R CB -0.032 30.210 30.300 -0.097 0.000 1.213 450 R HN 0.511 nan 8.270 nan 0.000 0.609 451 N N 0.764 119.009 118.700 -0.758 0.000 2.690 451 N HA 0.127 4.868 4.740 0.001 0.000 0.187 451 N C 0.650 175.897 175.510 -0.438 0.000 1.295 451 N CA 0.331 52.926 53.050 -0.758 0.000 1.100 451 N CB 0.122 37.693 38.487 -1.526 0.000 1.336 451 N HN 0.334 nan 8.380 nan 0.000 0.458 452 G N -0.400 108.134 108.800 -0.442 0.000 2.588 452 G HA2 0.302 4.262 3.960 0.001 0.000 0.281 452 G HA3 0.302 4.262 3.960 0.001 0.000 0.281 452 G C -1.800 172.961 174.900 -0.232 0.000 1.236 452 G CA -0.706 44.249 45.100 -0.241 0.000 0.969 452 G HN 0.345 nan 8.290 nan 0.000 0.504 453 P HA 0.000 nan 4.420 nan 0.000 0.226 453 P C 0.475 177.721 177.300 -0.090 0.000 1.153 453 P CA 1.001 64.037 63.100 -0.106 0.000 0.777 453 P CB 0.368 32.033 31.700 -0.057 0.000 0.794 454 N N -0.349 118.309 118.700 -0.070 0.000 2.664 454 N HA 0.085 4.826 4.740 0.001 0.000 0.287 454 N C -1.483 174.071 175.510 0.073 0.000 1.869 454 N CA -0.202 52.868 53.050 0.033 0.000 0.832 454 N CB -0.228 38.345 38.487 0.143 0.000 1.293 454 N HN -0.279 nan 8.380 nan 0.000 0.498 455 D N 0.298 120.607 120.400 -0.152 0.000 2.210 455 D HA 0.361 5.002 4.640 0.001 0.000 0.249 455 D C -0.715 175.552 176.300 -0.056 0.000 1.078 455 D CA 0.300 54.237 54.000 -0.105 0.000 0.875 455 D CB 0.638 41.152 40.800 -0.477 0.000 1.175 455 D HN 0.233 nan 8.370 nan 0.000 0.440 456 W N 2.074 123.467 121.300 0.155 0.000 2.781 456 W HA 0.341 5.002 4.660 0.002 0.000 0.333 456 W C 0.119 176.656 176.519 0.030 0.000 1.047 456 W CA -0.921 56.491 57.345 0.112 0.000 1.236 456 W CB 1.154 30.624 29.460 0.016 0.000 1.394 456 W HN -0.102 nan 8.180 nan 0.000 0.466 457 R N 2.771 123.255 120.500 -0.027 0.000 2.441 457 R HA 0.349 4.690 4.340 0.001 0.000 0.284 457 R C -2.273 174.004 176.300 -0.038 0.000 1.070 457 R CA -2.414 53.536 56.100 -0.251 0.000 1.047 457 R CB -0.103 29.785 30.300 -0.687 0.000 1.016 457 R HN 0.093 nan 8.270 nan 0.000 0.477 458 P HA 0.026 nan 4.420 nan 0.000 0.269 458 P C -0.604 176.854 177.300 0.262 0.000 1.215 458 P CA -0.089 63.070 63.100 0.098 0.000 0.780 458 P CB 0.515 32.242 31.700 0.045 0.000 0.898 459 A N 2.922 125.864 122.820 0.202 0.000 2.531 459 A HA 0.325 4.646 4.320 0.001 0.000 0.236 459 A C 0.309 178.100 177.584 0.344 0.000 1.062 459 A CA 0.660 52.801 52.037 0.173 0.000 0.760 459 A CB -0.621 18.403 19.000 0.039 0.000 0.995 459 A HN 0.800 nan 8.150 nan 0.000 0.501 460 H N -0.745 118.409 119.070 0.140 0.000 3.003 460 H HA 0.608 5.165 4.556 0.001 0.000 0.327 460 H C -1.922 173.292 175.328 -0.190 0.000 1.353 460 H CA -1.082 54.884 56.048 -0.136 0.000 1.142 460 H CB 0.761 30.289 29.762 -0.390 0.000 1.864 460 H HN 0.471 nan 8.280 nan 0.000 0.529 461 I N 2.050 122.434 120.570 -0.310 0.000 2.465 461 I HA 0.198 4.369 4.170 0.001 0.000 0.291 461 I C -0.143 175.729 176.117 -0.409 0.000 1.014 461 I CA -0.692 60.432 61.300 -0.294 0.000 1.093 461 I CB 1.840 39.768 38.000 -0.120 0.000 1.267 461 I HN 0.427 nan 8.210 nan 0.000 0.431 462 H N 5.618 124.357 119.070 -0.552 0.000 2.548 462 H HA 0.384 4.942 4.556 0.002 0.000 0.331 462 H C -1.161 173.699 175.328 -0.779 0.000 1.093 462 H CA 0.244 55.770 56.048 -0.870 0.000 1.367 462 H CB 1.291 29.786 29.762 -2.112 0.000 1.455 462 H HN 0.287 nan 8.280 nan 0.000 0.519 463 F N 0.066 119.755 119.950 -0.435 0.000 2.563 463 F HA 0.464 4.993 4.527 0.002 0.000 0.316 463 F C 0.562 176.368 175.800 0.010 0.000 1.076 463 F CA -0.614 57.284 58.000 -0.170 0.000 0.921 463 F CB 2.455 41.417 39.000 -0.064 0.000 1.209 463 F HN 0.544 nan 8.300 nan 0.000 0.462 464 G N 2.987 111.931 108.800 0.239 0.000 2.643 464 G HA2 0.698 4.659 3.960 0.001 0.000 0.305 464 G HA3 0.698 4.659 3.960 0.001 0.000 0.305 464 G C -1.895 173.124 174.900 0.198 0.000 1.387 464 G CA -0.523 44.723 45.100 0.244 0.000 0.982 464 G HN 0.398 nan 8.290 nan 0.000 0.501 465 I N 1.585 122.259 120.570 0.174 0.000 2.499 465 I HA 0.273 4.444 4.170 0.001 0.000 0.288 465 I C 1.217 177.409 176.117 0.124 0.000 1.048 465 I CA -0.660 60.727 61.300 0.145 0.000 1.062 465 I CB 2.166 40.248 38.000 0.136 0.000 1.238 465 I HN 0.552 nan 8.210 nan 0.000 0.426 466 S N 3.938 119.722 115.700 0.139 0.000 2.335 466 S HA 0.383 4.854 4.470 0.001 0.000 0.217 466 S C 1.176 175.844 174.600 0.113 0.000 1.032 466 S CA 0.483 58.780 58.200 0.163 0.000 0.985 466 S CB -0.755 62.626 63.200 0.301 0.000 0.896 466 S HN 1.479 nan 8.310 nan 0.000 0.445 467 G N 1.841 110.709 108.800 0.113 0.000 2.741 467 G HA2 -0.127 3.834 3.960 0.001 0.000 0.222 467 G HA3 -0.127 3.834 3.960 0.001 0.000 0.222 467 G C -2.187 172.758 174.900 0.076 0.000 1.364 467 G CA -0.257 44.891 45.100 0.080 0.000 0.866 467 G HN 0.372 nan 8.290 nan 0.000 0.555 468 P HA 0.145 nan 4.420 nan 0.000 0.229 468 P C 0.831 178.159 177.300 0.047 0.000 1.160 468 P CA 1.817 64.978 63.100 0.101 0.000 0.777 468 P CB 0.113 31.949 31.700 0.227 0.000 0.814 469 S N -1.330 114.319 115.700 -0.086 0.000 2.638 469 S HA 0.373 4.844 4.470 0.001 0.000 0.274 469 S C 0.925 175.431 174.600 -0.156 0.000 1.157 469 S CA -0.785 57.329 58.200 -0.144 0.000 0.826 469 S CB 0.480 63.510 63.200 -0.282 0.000 1.139 469 S HN -0.002 nan 8.310 nan 0.000 0.474 470 I N -1.170 119.337 120.570 -0.106 0.000 2.756 470 I HA 0.162 4.333 4.170 0.001 0.000 0.262 470 I C 2.087 178.131 176.117 -0.123 0.000 1.225 470 I CA 1.216 62.474 61.300 -0.070 0.000 1.472 470 I CB -0.682 37.301 38.000 -0.029 0.000 1.094 470 I HN 0.669 nan 8.210 nan 0.000 0.454 471 A N 1.946 124.627 122.820 -0.232 0.000 1.969 471 A HA -0.152 4.169 4.320 0.001 0.000 0.218 471 A C 2.445 179.853 177.584 -0.293 0.000 1.169 471 A CA 2.197 54.065 52.037 -0.283 0.000 0.635 471 A CB -1.102 17.664 19.000 -0.390 0.000 0.810 471 A HN 0.658 nan 8.150 nan 0.000 0.445 472 T N -2.600 111.748 114.554 -0.343 0.000 3.051 472 T HA 0.109 4.460 4.350 0.001 0.000 0.255 472 T C 0.909 175.572 174.700 -0.062 0.000 1.085 472 T CA 0.542 62.524 62.100 -0.197 0.000 1.109 472 T CB -0.361 68.384 68.868 -0.204 0.000 0.921 472 T HN 0.300 nan 8.240 nan 0.000 0.488 473 K N 1.704 122.079 120.400 -0.042 0.000 2.530 473 K HA 0.253 4.574 4.320 0.001 0.000 0.280 473 K C -0.800 175.821 176.600 0.036 0.000 1.004 473 K CA -0.151 56.149 56.287 0.021 0.000 1.071 473 K CB -0.239 32.281 32.500 0.033 0.000 0.876 473 K HN 0.429 nan 8.250 nan 0.000 0.487 474 L N 4.967 126.234 121.223 0.073 0.000 2.434 474 L HA 0.605 4.946 4.340 0.001 0.000 0.260 474 L C -1.505 175.444 176.870 0.131 0.000 0.983 474 L CA -0.582 54.313 54.840 0.093 0.000 0.820 474 L CB 1.676 43.800 42.059 0.108 0.000 1.361 474 L HN 0.788 nan 8.230 nan 0.000 0.410 475 I N 2.756 123.407 120.570 0.136 0.000 2.498 475 I HA 0.665 4.836 4.170 0.001 0.000 0.290 475 I C -0.326 175.878 176.117 0.146 0.000 1.032 475 I CA -0.141 61.263 61.300 0.173 0.000 1.073 475 I CB 2.239 40.367 38.000 0.214 0.000 1.251 475 I HN 0.671 nan 8.210 nan 0.000 0.426 476 T N 4.156 118.789 114.554 0.131 0.000 2.645 476 T HA 0.493 4.844 4.350 0.001 0.000 0.300 476 T C -1.827 172.835 174.700 -0.064 0.000 1.210 476 T CA -0.476 61.660 62.100 0.061 0.000 1.034 476 T CB 1.794 70.722 68.868 0.099 0.000 1.537 476 T HN 0.598 nan 8.240 nan 0.000 0.492 477 Q N 0.807 120.464 119.800 -0.237 0.000 2.397 477 Q HA 0.646 4.986 4.340 0.001 0.000 0.275 477 Q C -1.338 174.157 176.000 -0.841 0.000 1.090 477 Q CA -0.813 54.641 55.803 -0.581 0.000 0.809 477 Q CB 3.014 31.253 28.738 -0.833 0.000 1.362 477 Q HN 0.644 nan 8.270 nan 0.000 0.431 478 L N 1.616 122.224 121.223 -1.025 0.000 2.317 478 L HA 0.585 4.926 4.340 0.001 0.000 0.281 478 L C -1.680 174.463 176.870 -1.212 0.000 1.024 478 L CA -0.557 53.493 54.840 -1.316 0.000 0.810 478 L CB 0.711 41.820 42.059 -1.583 0.000 1.240 478 L HN 0.620 nan 8.230 nan 0.000 0.427 479 Y N 3.069 123.011 120.300 -0.597 0.000 2.587 479 Y HA 0.546 5.097 4.550 0.002 0.000 0.337 479 Y C -0.706 174.827 175.900 -0.612 0.000 1.065 479 Y CA -0.689 57.159 58.100 -0.419 0.000 1.126 479 Y CB 1.494 39.833 38.460 -0.202 0.000 1.279 479 Y HN 0.360 nan 8.280 nan 0.000 0.489 480 F N 0.264 120.198 119.950 -0.027 0.000 2.427 480 F HA 0.266 4.793 4.527 0.001 0.000 0.346 480 F C 0.427 176.242 175.800 0.025 0.000 1.120 480 F CA -1.288 56.647 58.000 -0.109 0.000 1.033 480 F CB 1.105 39.936 39.000 -0.283 0.000 1.126 480 F HN 0.443 nan 8.300 nan 0.000 0.462 481 E N 2.116 122.467 120.200 0.252 0.000 2.820 481 E HA 0.147 4.498 4.350 0.001 0.000 0.251 481 E C 1.250 177.959 176.600 0.181 0.000 0.944 481 E CA 1.191 57.720 56.400 0.214 0.000 0.955 481 E CB 0.067 29.929 29.700 0.268 0.000 0.904 481 E HN 0.965 nan 8.360 nan 0.000 0.513 482 G N 4.054 112.920 108.800 0.110 0.000 2.179 482 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 482 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 482 G C 0.066 174.998 174.900 0.053 0.000 0.977 482 G CA 0.177 45.320 45.100 0.072 0.000 0.641 482 G HN 0.744 nan 8.290 nan 0.000 0.533 483 D N 1.423 121.864 120.400 0.068 0.000 2.434 483 D HA 0.249 4.890 4.640 0.001 0.000 0.252 483 D C 0.084 176.383 176.300 -0.001 0.000 1.185 483 D CA -1.132 52.891 54.000 0.038 0.000 0.886 483 D CB 1.225 42.070 40.800 0.076 0.000 1.148 483 D HN 0.233 nan 8.370 nan 0.000 0.483 484 P HA -0.085 nan 4.420 nan 0.000 0.230 484 P C 1.610 178.884 177.300 -0.044 0.000 1.158 484 P CA 0.515 63.596 63.100 -0.032 0.000 0.769 484 P CB 0.329 32.007 31.700 -0.036 0.000 0.807 485 L N -1.144 120.053 121.223 -0.044 0.000 2.313 485 L HA -0.038 4.303 4.340 0.001 0.000 0.214 485 L C 2.556 179.378 176.870 -0.080 0.000 1.119 485 L CA 0.485 55.298 54.840 -0.044 0.000 0.809 485 L CB -0.620 41.428 42.059 -0.019 0.000 0.933 485 L HN -0.128 nan 8.230 nan 0.000 0.449 486 I N 0.903 121.406 120.570 -0.111 0.000 2.091 486 I HA -0.243 3.928 4.170 0.001 0.000 0.239 486 I C -0.249 175.753 176.117 -0.191 0.000 1.061 486 I CA 1.635 62.810 61.300 -0.208 0.000 1.317 486 I CB -1.522 36.351 38.000 -0.213 0.000 1.031 486 I HN 0.245 nan 8.210 nan 0.000 0.401 487 P HA -0.108 nan 4.420 nan 0.000 0.230 487 P C 1.374 178.628 177.300 -0.077 0.000 1.158 487 P CA 1.475 64.517 63.100 -0.098 0.000 0.769 487 P CB -0.048 31.612 31.700 -0.067 0.000 0.807 488 M N -1.666 117.894 119.600 -0.065 0.000 2.465 488 M HA 0.079 4.560 4.480 0.001 0.000 0.249 488 M C 1.007 177.299 176.300 -0.013 0.000 1.130 488 M CA 0.013 55.297 55.300 -0.028 0.000 1.067 488 M CB -0.087 32.510 32.600 -0.005 0.000 1.394 488 M HN -0.097 nan 8.290 nan 0.000 0.483 489 C N 3.342 122.612 119.300 -0.051 0.000 2.482 489 C HA 0.236 4.697 4.460 0.001 0.000 0.378 489 C C -1.127 173.840 174.990 -0.038 0.000 1.284 489 C CA -1.537 57.461 59.018 -0.032 0.000 1.826 489 C CB 0.373 28.036 27.740 -0.129 0.000 2.473 489 C HN 0.244 nan 8.230 nan 0.000 0.562 490 P HA -0.064 nan 4.420 nan 0.000 0.220 490 P C 1.375 178.660 177.300 -0.025 0.000 1.148 490 P CA 1.436 64.571 63.100 0.060 0.000 0.803 490 P CB 0.039 31.835 31.700 0.160 0.000 0.782 491 I N -1.431 119.042 120.570 -0.162 0.000 2.233 491 I HA -0.164 4.006 4.170 0.001 0.000 0.243 491 I C 2.193 178.191 176.117 -0.199 0.000 1.093 491 I CA 1.089 62.184 61.300 -0.343 0.000 1.380 491 I CB -0.780 36.864 38.000 -0.594 0.000 1.067 491 I HN -0.185 nan 8.210 nan 0.000 0.413 492 V N 1.288 121.064 119.914 -0.230 0.000 2.255 492 V HA -0.316 3.805 4.120 0.001 0.000 0.247 492 V C 2.252 178.253 176.094 -0.154 0.000 1.051 492 V CA 1.912 64.062 62.300 -0.249 0.000 1.018 492 V CB -0.761 30.817 31.823 -0.409 0.000 0.641 492 V HN 0.394 nan 8.190 nan 0.000 0.445 493 K N 0.931 121.258 120.400 -0.120 0.000 2.520 493 K HA -0.130 4.191 4.320 0.001 0.000 0.197 493 K C 2.145 178.721 176.600 -0.041 0.000 1.043 493 K CA 1.330 57.572 56.287 -0.075 0.000 0.944 493 K CB -0.333 32.139 32.500 -0.048 0.000 0.770 493 K HN 0.704 nan 8.250 nan 0.000 0.480 494 S N 0.688 116.370 115.700 -0.029 0.000 2.474 494 S HA -0.072 4.399 4.470 0.001 0.000 0.235 494 S C 0.903 175.496 174.600 -0.013 0.000 0.997 494 S CA 0.392 58.604 58.200 0.019 0.000 0.949 494 S CB -0.364 62.876 63.200 0.066 0.000 0.766 494 S HN 0.159 nan 8.310 nan 0.000 0.517 495 I N 1.990 122.523 120.570 -0.062 0.000 2.337 495 I HA 0.291 4.462 4.170 0.001 0.000 0.291 495 I C 1.349 177.395 176.117 -0.119 0.000 1.046 495 I CA -0.311 60.918 61.300 -0.118 0.000 1.324 495 I CB 1.188 39.079 38.000 -0.183 0.000 1.409 495 I HN 0.226 nan 8.210 nan 0.000 0.494 496 A N 5.263 128.022 122.820 -0.101 0.000 2.067 496 A HA -0.099 4.222 4.320 0.001 0.000 0.217 496 A C 1.050 178.573 177.584 -0.101 0.000 1.156 496 A CA 0.690 52.681 52.037 -0.075 0.000 0.683 496 A CB -0.394 18.585 19.000 -0.034 0.000 0.808 496 A HN 0.810 nan 8.150 nan 0.000 0.455 497 N N -0.065 118.530 118.700 -0.176 0.000 2.426 497 N HA 0.301 5.042 4.740 0.001 0.000 0.257 497 N C -2.132 173.248 175.510 -0.216 0.000 1.002 497 N CA -1.895 51.046 53.050 -0.181 0.000 0.942 497 N CB 1.466 39.810 38.487 -0.238 0.000 1.112 497 N HN -0.126 nan 8.380 nan 0.000 0.499 498 P HA -0.170 nan 4.420 nan 0.000 0.217 498 P C 0.302 177.539 177.300 -0.105 0.000 1.148 498 P CA 1.305 64.343 63.100 -0.102 0.000 0.828 498 P CB 0.276 31.943 31.700 -0.055 0.000 0.783 499 E N -0.500 119.649 120.200 -0.086 0.000 2.110 499 E HA -0.123 4.228 4.350 0.001 0.000 0.193 499 E C 2.144 178.675 176.600 -0.115 0.000 0.988 499 E CA 1.234 57.629 56.400 -0.008 0.000 0.804 499 E CB -0.583 29.214 29.700 0.162 0.000 0.745 499 E HN 0.164 nan 8.360 nan 0.000 0.458 500 A N 0.638 123.122 122.820 -0.560 0.000 1.930 500 A HA -0.127 4.194 4.320 0.001 0.000 0.217 500 A C 2.443 179.807 177.584 -0.366 0.000 1.175 500 A CA 0.991 52.477 52.037 -0.919 0.000 0.627 500 A CB -0.531 17.523 19.000 -1.576 0.000 0.815 500 A HN 0.125 nan 8.150 nan 0.000 0.443 501 V N 0.195 119.950 119.914 -0.266 0.000 2.343 501 V HA -0.272 3.848 4.120 0.001 0.000 0.247 501 V C 2.639 178.702 176.094 -0.050 0.000 1.051 501 V CA 1.986 64.201 62.300 -0.142 0.000 1.036 501 V CB -0.763 30.974 31.823 -0.145 0.000 0.654 501 V HN 0.552 nan 8.190 nan 0.000 0.451 502 Q N -0.332 119.447 119.800 -0.034 0.000 2.234 502 Q HA -0.255 4.086 4.340 0.001 0.000 0.206 502 Q C 2.216 178.254 176.000 0.063 0.000 0.980 502 Q CA 1.446 57.262 55.803 0.022 0.000 0.869 502 Q CB -0.331 28.424 28.738 0.028 0.000 0.912 502 Q HN 0.690 nan 8.270 nan 0.000 0.436 503 Q N -0.184 119.656 119.800 0.068 0.000 2.291 503 Q HA -0.014 4.327 4.340 0.001 0.000 0.205 503 Q C 1.706 177.796 176.000 0.150 0.000 0.970 503 Q CA 0.475 56.337 55.803 0.098 0.000 0.876 503 Q CB 0.178 28.994 28.738 0.130 0.000 0.935 503 Q HN 0.373 nan 8.270 nan 0.000 0.455 504 L N 0.166 121.489 121.223 0.168 0.000 2.591 504 L HA 0.160 4.501 4.340 0.001 0.000 0.228 504 L C 0.391 177.374 176.870 0.187 0.000 1.133 504 L CA -0.011 54.977 54.840 0.246 0.000 0.880 504 L CB 0.287 42.485 42.059 0.231 0.000 1.033 504 L HN 0.102 nan 8.230 nan 0.000 0.450 505 I N 0.827 121.501 120.570 0.172 0.000 2.304 505 I HA 0.247 4.418 4.170 0.001 0.000 0.291 505 I C 0.646 176.841 176.117 0.131 0.000 1.018 505 I CA -0.300 61.057 61.300 0.095 0.000 1.260 505 I CB 1.400 39.455 38.000 0.092 0.000 1.390 505 I HN -0.054 nan 8.210 nan 0.000 0.475 506 A N 7.694 130.517 122.820 0.005 0.000 2.401 506 A HA 0.410 4.731 4.320 0.001 0.000 0.259 506 A C -0.126 177.626 177.584 0.281 0.000 1.103 506 A CA -0.464 51.658 52.037 0.141 0.000 0.789 506 A CB 0.234 19.187 19.000 -0.078 0.000 1.035 506 A HN 0.525 nan 8.150 nan 0.000 0.491 507 K N 1.882 122.448 120.400 0.277 0.000 2.130 507 K HA 0.319 4.640 4.320 0.001 0.000 0.268 507 K C -0.406 176.262 176.600 0.113 0.000 0.983 507 K CA -0.848 55.567 56.287 0.213 0.000 0.893 507 K CB 1.535 34.101 32.500 0.110 0.000 1.066 507 K HN 0.606 nan 8.250 nan 0.000 0.450 508 L N 2.282 123.474 121.223 -0.052 0.000 2.540 508 L HA -0.022 4.319 4.340 0.001 0.000 0.276 508 L C -0.067 176.655 176.870 -0.246 0.000 1.212 508 L CA 0.873 55.411 54.840 -0.503 0.000 0.893 508 L CB 0.062 41.950 42.059 -0.284 0.000 1.138 508 L HN 0.474 nan 8.230 nan 0.000 0.491 509 D N 5.214 125.451 120.400 -0.273 0.000 2.434 509 D HA 0.155 4.796 4.640 0.001 0.000 0.275 509 D C 0.895 177.135 176.300 -0.101 0.000 1.172 509 D CA -0.345 53.584 54.000 -0.119 0.000 0.916 509 D CB 0.685 41.453 40.800 -0.053 0.000 1.041 509 D HN 0.524 nan 8.370 nan 0.000 0.501 510 M N 1.081 120.630 119.600 -0.086 0.000 2.267 510 M HA -0.127 4.354 4.480 0.001 0.000 0.263 510 M C 1.270 177.547 176.300 -0.038 0.000 1.063 510 M CA 0.818 56.082 55.300 -0.059 0.000 1.090 510 M CB -0.661 31.911 32.600 -0.047 0.000 1.392 510 M HN 0.323 nan 8.290 nan 0.000 0.422 511 N N 0.716 119.397 118.700 -0.032 0.000 2.223 511 N HA -0.151 4.590 4.740 0.001 0.000 0.185 511 N C 1.241 176.738 175.510 -0.021 0.000 1.016 511 N CA 1.132 54.169 53.050 -0.023 0.000 0.863 511 N CB -0.468 38.007 38.487 -0.019 0.000 0.983 511 N HN 0.386 nan 8.380 nan 0.000 0.429 512 N N 0.299 118.987 118.700 -0.020 0.000 2.299 512 N HA 0.154 4.895 4.740 0.001 0.000 0.187 512 N C -0.204 175.305 175.510 -0.001 0.000 1.099 512 N CA -0.154 52.889 53.050 -0.011 0.000 0.867 512 N CB 0.236 38.721 38.487 -0.002 0.000 0.974 512 N HN 0.161 nan 8.380 nan 0.000 0.477 513 A N 0.219 123.034 122.820 -0.009 0.000 2.406 513 A HA 0.284 4.605 4.320 0.001 0.000 0.243 513 A C -0.079 177.508 177.584 0.006 0.000 1.082 513 A CA -0.142 51.895 52.037 0.000 0.000 0.786 513 A CB 0.137 19.129 19.000 -0.014 0.000 1.029 513 A HN 0.232 nan 8.150 nan 0.000 0.495 514 N N 1.612 120.320 118.700 0.014 0.000 2.457 514 N HA 0.399 5.140 4.740 0.001 0.000 0.250 514 N C -2.846 172.669 175.510 0.009 0.000 0.982 514 N CA -1.429 51.629 53.050 0.013 0.000 0.941 514 N CB 1.028 39.528 38.487 0.021 0.000 1.120 514 N HN 0.280 nan 8.380 nan 0.000 0.505 515 P HA 0.012 nan 4.420 nan 0.000 0.265 515 P C 0.455 177.757 177.300 0.004 0.000 1.187 515 P CA 0.183 63.284 63.100 0.002 0.000 0.766 515 P CB 0.402 32.102 31.700 0.000 0.000 0.820 516 M N -0.150 119.452 119.600 0.003 0.000 2.703 516 M HA -0.256 4.225 4.480 0.001 0.000 0.186 516 M C 0.288 176.592 176.300 0.006 0.000 0.582 516 M CA 1.399 56.702 55.300 0.004 0.000 0.578 516 M CB -2.057 30.544 32.600 0.003 0.000 2.115 516 M HN 0.529 nan 8.290 nan 0.000 0.611 517 D N -0.671 119.735 120.400 0.009 0.000 2.900 517 D HA 0.217 4.858 4.640 0.001 0.000 0.175 517 D C -0.011 176.299 176.300 0.018 0.000 1.476 517 D CA 1.515 55.523 54.000 0.013 0.000 1.488 517 D CB 0.709 41.519 40.800 0.016 0.000 1.426 517 D HN 0.579 nan 8.370 nan 0.000 0.295 518 C N 1.075 120.390 119.300 0.024 0.000 3.082 518 C HA 0.791 5.252 4.460 0.001 0.000 0.324 518 C C -0.072 174.941 174.990 0.038 0.000 1.210 518 C CA -1.245 57.795 59.018 0.036 0.000 1.366 518 C CB 0.257 28.026 27.740 0.050 0.000 1.756 518 C HN 0.343 nan 8.230 nan 0.000 0.485 519 L N 2.036 123.288 121.223 0.049 0.000 2.488 519 L HA 0.814 5.154 4.340 0.001 0.000 0.249 519 L C 0.730 177.641 176.870 0.067 0.000 1.151 519 L CA 0.017 54.876 54.840 0.033 0.000 0.806 519 L CB 1.097 43.176 42.059 0.033 0.000 1.261 519 L HN 1.102 nan 8.230 nan 0.000 0.484 520 A N -0.107 122.709 122.820 -0.007 0.000 2.572 520 A HA 0.725 5.045 4.320 0.001 0.000 0.295 520 A C -1.962 175.551 177.584 -0.119 0.000 1.072 520 A CA -0.357 51.711 52.037 0.053 0.000 0.691 520 A CB 1.250 20.279 19.000 0.048 0.000 1.291 520 A HN 0.466 nan 8.150 nan 0.000 0.404 521 Y N -0.086 120.307 120.300 0.155 0.000 2.462 521 Y HA 0.714 5.265 4.550 0.001 0.000 0.346 521 Y C 0.245 176.235 175.900 0.151 0.000 0.976 521 Y CA -0.444 57.756 58.100 0.166 0.000 1.044 521 Y CB 2.277 40.874 38.460 0.228 0.000 1.230 521 Y HN 0.798 nan 8.280 nan 0.000 0.455 522 R N 2.687 123.340 120.500 0.256 0.000 2.445 522 R HA 0.619 4.960 4.340 0.001 0.000 0.308 522 R C -2.307 174.160 176.300 0.277 0.000 0.961 522 R CA -0.576 55.640 56.100 0.194 0.000 0.862 522 R CB 0.630 30.993 30.300 0.106 0.000 1.144 522 R HN 0.558 nan 8.270 nan 0.000 0.447 523 F N 4.147 124.134 119.950 0.061 0.000 2.941 523 F HA 0.405 4.932 4.527 0.001 0.000 0.359 523 F C -1.490 174.345 175.800 0.058 0.000 1.231 523 F CA -0.857 57.154 58.000 0.018 0.000 1.089 523 F CB 1.268 40.231 39.000 -0.063 0.000 1.407 523 F HN 0.563 nan 8.300 nan 0.000 0.538 524 D N 6.021 126.178 120.400 -0.406 0.000 2.193 524 D HA 0.565 5.206 4.640 0.001 0.000 0.249 524 D C -0.327 175.628 176.300 -0.576 0.000 1.034 524 D CA 0.140 53.939 54.000 -0.336 0.000 0.902 524 D CB 2.357 43.048 40.800 -0.183 0.000 1.182 524 D HN 0.434 nan 8.370 nan 0.000 0.436 525 I N 0.712 121.069 120.570 -0.357 0.000 2.545 525 I HA 0.297 4.468 4.170 0.001 0.000 0.292 525 I C -0.659 175.370 176.117 -0.146 0.000 1.040 525 I CA -1.012 60.098 61.300 -0.317 0.000 1.068 525 I CB 2.316 40.170 38.000 -0.243 0.000 1.251 525 I HN -0.092 nan 8.210 nan 0.000 0.424 526 V N 6.576 126.429 119.914 -0.102 0.000 2.357 526 V HA 0.457 4.577 4.120 0.001 0.000 0.284 526 V C 0.055 176.147 176.094 -0.004 0.000 1.018 526 V CA -0.511 61.759 62.300 -0.051 0.000 0.841 526 V CB 1.415 33.203 31.823 -0.058 0.000 0.991 526 V HN 0.467 nan 8.190 nan 0.000 0.437 527 L N 3.926 125.158 121.223 0.015 0.000 2.387 527 L HA 0.618 4.959 4.340 0.001 0.000 0.266 527 L C 0.682 177.585 176.870 0.054 0.000 1.059 527 L CA -1.018 53.851 54.840 0.048 0.000 0.801 527 L CB 0.951 43.047 42.059 0.061 0.000 1.223 527 L HN 0.512 nan 8.230 nan 0.000 0.456 528 R N 0.454 121.003 120.500 0.082 0.000 2.583 528 R HA 0.090 4.431 4.340 0.001 0.000 0.274 528 R C 0.327 176.734 176.300 0.179 0.000 0.998 528 R CA 0.021 56.187 56.100 0.110 0.000 1.081 528 R CB 0.012 30.402 30.300 0.150 0.000 0.940 528 R HN 0.823 nan 8.270 nan 0.000 0.413 529 G N 1.903 110.729 108.800 0.043 0.000 2.380 529 G HA2 -0.033 3.928 3.960 0.001 0.000 0.242 529 G HA3 -0.033 3.928 3.960 0.001 0.000 0.242 529 G C -0.552 174.525 174.900 0.295 0.000 1.298 529 G CA -0.318 44.795 45.100 0.023 0.000 0.878 529 G HN 0.561 nan 8.290 nan 0.000 0.542 530 Q N 0.805 120.805 119.800 0.333 0.000 2.271 530 Q HA 0.571 4.912 4.340 0.001 0.000 0.258 530 Q C 0.235 176.202 176.000 -0.056 0.000 0.936 530 Q CA -0.867 54.902 55.803 -0.056 0.000 0.909 530 Q CB 0.999 29.701 28.738 -0.060 0.000 1.253 530 Q HN 0.781 nan 8.270 nan 0.000 0.440 531 R N 0.007 120.368 120.500 -0.231 0.000 2.799 531 R HA 0.764 5.105 4.340 0.001 0.000 0.270 531 R C -1.346 174.797 176.300 -0.262 0.000 1.010 531 R CA -0.828 55.128 56.100 -0.241 0.000 0.916 531 R CB 0.745 30.947 30.300 -0.164 0.000 1.228 531 R HN 0.409 nan 8.270 nan 0.000 0.469 532 K N 0.292 120.561 120.400 -0.218 0.000 2.090 532 K HA 0.370 4.691 4.320 0.001 0.000 0.250 532 K C 0.149 176.609 176.600 -0.234 0.000 1.004 532 K CA -0.104 56.069 56.287 -0.190 0.000 0.919 532 K CB 0.515 32.934 32.500 -0.135 0.000 1.045 532 K HN 0.796 nan 8.250 nan 0.000 0.471 533 T N -0.418 114.021 114.554 -0.193 0.000 2.913 533 T HA 0.507 4.858 4.350 0.001 0.000 0.297 533 T C -0.082 174.524 174.700 -0.157 0.000 1.029 533 T CA -0.049 61.927 62.100 -0.206 0.000 1.104 533 T CB 0.065 68.866 68.868 -0.112 0.000 0.964 533 T HN 1.012 nan 8.240 nan 0.000 0.532 534 H N -0.504 118.573 119.070 0.011 0.000 2.865 534 H HA 0.484 5.041 4.556 0.001 0.000 0.362 534 H C -0.400 175.042 175.328 0.190 0.000 1.114 534 H CA -2.465 53.588 56.048 0.008 0.000 1.208 534 H CB -0.093 29.770 29.762 0.168 0.000 1.727 534 H HN 0.586 nan 8.280 nan 0.000 0.534 535 F N -0.674 119.372 119.950 0.160 0.000 3.097 535 F HA -0.278 4.250 4.527 0.002 0.000 0.278 535 F C 0.398 176.244 175.800 0.077 0.000 0.917 535 F CA 1.188 59.243 58.000 0.092 0.000 0.962 535 F CB -1.765 37.275 39.000 0.067 0.000 0.964 535 F HN 0.697 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.302 120.200 0.170 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.466 56.400 0.110 0.000 0.976 536 E CB 0.000 29.736 29.700 0.059 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440