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 3pci_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 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.677 122.142 122.820 -0.002 0.000 2.351 302 A HA 0.642 4.963 4.320 0.001 0.000 0.257 302 A C 0.257 177.845 177.584 0.006 0.000 1.087 302 A CA 0.746 52.784 52.037 0.003 0.000 0.798 302 A CB -0.179 18.822 19.000 0.001 0.000 1.033 302 A HN 1.004 nan 8.150 nan 0.000 0.488 303 Q N 0.498 120.304 119.800 0.010 0.000 2.372 303 Q HA 0.512 4.853 4.340 0.001 0.000 0.273 303 Q C -0.867 175.142 176.000 0.016 0.000 1.078 303 Q CA -0.299 55.509 55.803 0.009 0.000 0.806 303 Q CB 1.270 30.009 28.738 0.001 0.000 1.332 303 Q HN 0.909 nan 8.270 nan 0.000 0.435 304 D N 1.005 121.413 120.400 0.014 0.000 2.455 304 D HA 0.115 4.756 4.640 0.001 0.000 0.234 304 D C 0.394 176.692 176.300 -0.005 0.000 1.224 304 D CA 0.480 54.491 54.000 0.017 0.000 0.999 304 D CB 0.111 40.922 40.800 0.018 0.000 1.072 304 D HN 0.640 nan 8.370 nan 0.000 0.514 305 N N 0.565 119.258 118.700 -0.013 0.000 2.166 305 N HA 0.100 4.841 4.740 0.001 0.000 0.213 305 N C -0.360 175.095 175.510 -0.091 0.000 1.222 305 N CA -0.484 52.537 53.050 -0.047 0.000 0.900 305 N CB 0.760 39.222 38.487 -0.043 0.000 1.055 305 N HN 0.018 nan 8.380 nan 0.000 0.515 306 S N -0.057 115.586 115.700 -0.095 0.000 2.648 306 S HA 0.615 5.086 4.470 0.001 0.000 0.305 306 S C -0.806 173.642 174.600 -0.253 0.000 1.094 306 S CA -0.775 57.283 58.200 -0.237 0.000 0.983 306 S CB 1.504 64.497 63.200 -0.345 0.000 1.101 306 S HN 0.073 nan 8.310 nan 0.000 0.514 307 R N 0.798 121.041 120.500 -0.428 0.000 2.686 307 R HA 0.511 4.851 4.340 0.001 0.000 0.283 307 R C -1.764 174.227 176.300 -0.514 0.000 0.978 307 R CA -0.428 55.501 56.100 -0.284 0.000 0.897 307 R CB 1.148 31.335 30.300 -0.188 0.000 1.192 307 R HN 0.513 nan 8.270 nan 0.000 0.457 308 F N 0.552 120.518 119.950 0.026 0.000 2.469 308 F HA 0.326 4.854 4.527 0.001 0.000 0.332 308 F C 0.678 176.508 175.800 0.050 0.000 1.103 308 F CA -0.991 57.039 58.000 0.050 0.000 0.979 308 F CB 1.612 40.638 39.000 0.043 0.000 1.137 308 F HN 0.015 nan 8.300 nan 0.000 0.463 309 V N 5.102 125.139 119.914 0.204 0.000 2.617 309 V HA -0.069 4.052 4.120 0.001 0.000 0.304 309 V C 0.618 176.781 176.094 0.116 0.000 1.040 309 V CA -0.298 62.072 62.300 0.116 0.000 1.149 309 V CB -0.193 31.654 31.823 0.040 0.000 0.914 309 V HN 0.345 nan 8.190 nan 0.000 0.487 310 I N 5.362 125.984 120.570 0.086 0.000 2.815 310 I HA 0.043 4.214 4.170 0.001 0.000 0.291 310 I C 1.104 177.267 176.117 0.076 0.000 1.209 310 I CA 0.490 61.838 61.300 0.080 0.000 1.431 310 I CB -0.437 37.601 38.000 0.064 0.000 1.351 310 I HN 0.628 nan 8.210 nan 0.000 0.585 311 R N 3.198 123.755 120.500 0.096 0.000 2.594 311 R HA 0.054 4.395 4.340 0.001 0.000 0.272 311 R C -0.240 176.144 176.300 0.140 0.000 1.074 311 R CA -0.402 55.782 56.100 0.140 0.000 1.105 311 R CB 0.433 30.822 30.300 0.147 0.000 1.008 311 R HN 0.482 nan 8.270 nan 0.000 0.472 312 D N 1.991 122.496 120.400 0.176 0.000 2.428 312 D HA 0.089 4.729 4.640 0.001 0.000 0.221 312 D C 0.329 176.796 176.300 0.279 0.000 1.123 312 D CA -0.209 53.885 54.000 0.156 0.000 0.869 312 D CB 0.664 41.503 40.800 0.064 0.000 1.032 312 D HN 0.330 nan 8.370 nan 0.000 0.506 313 R N 2.551 123.180 120.500 0.215 0.000 2.323 313 R HA 0.119 4.460 4.340 0.001 0.000 0.198 313 R C 0.816 177.229 176.300 0.187 0.000 0.988 313 R CA 0.118 56.346 56.100 0.213 0.000 1.041 313 R CB 0.301 30.681 30.300 0.134 0.000 0.926 313 R HN 0.322 nan 8.270 nan 0.000 0.476 314 N N -0.641 118.172 118.700 0.188 0.000 2.322 314 N HA -0.076 4.665 4.740 0.001 0.000 0.181 314 N C 0.820 176.450 175.510 0.200 0.000 1.088 314 N CA 0.322 53.467 53.050 0.158 0.000 0.885 314 N CB 0.267 38.829 38.487 0.125 0.000 1.013 314 N HN 0.380 nan 8.380 nan 0.000 0.472 315 W N 1.835 123.136 121.300 0.002 0.000 2.488 315 W HA 0.007 4.667 4.660 -0.001 0.000 0.304 315 W C 0.343 176.811 176.519 -0.084 0.000 1.175 315 W CA 0.727 58.027 57.345 -0.075 0.000 1.365 315 W CB -0.175 29.190 29.460 -0.159 0.000 1.131 315 W HN -0.018 nan 8.180 nan 0.000 0.520 316 H N 1.556 120.726 119.070 0.167 0.000 2.679 316 H HA 0.092 4.650 4.556 0.002 0.000 0.369 316 H C -1.765 173.570 175.328 0.011 0.000 1.178 316 H CA -0.918 55.160 56.048 0.050 0.000 1.419 316 H CB -0.032 29.798 29.762 0.113 0.000 1.458 316 H HN -0.088 nan 8.280 nan 0.000 0.605 317 P HA 0.007 nan 4.420 nan 0.000 0.271 317 P C -0.047 177.315 177.300 0.103 0.000 1.218 317 P CA -0.386 62.761 63.100 0.079 0.000 0.780 317 P CB 1.082 32.828 31.700 0.076 0.000 0.901 318 K N 1.451 121.899 120.400 0.080 0.000 2.118 318 K HA 0.308 4.629 4.320 0.001 0.000 0.240 318 K C 1.541 178.182 176.600 0.068 0.000 1.035 318 K CA -0.411 55.918 56.287 0.071 0.000 0.899 318 K CB -0.227 32.307 32.500 0.057 0.000 1.085 318 K HN 0.444 nan 8.250 nan 0.000 0.498 319 A N 0.647 123.498 122.820 0.051 0.000 1.855 319 A HA -0.080 4.241 4.320 0.001 0.000 0.215 319 A C 0.737 178.339 177.584 0.031 0.000 1.191 319 A CA 1.003 53.063 52.037 0.039 0.000 0.613 319 A CB -0.300 18.715 19.000 0.025 0.000 0.829 319 A HN 0.437 nan 8.150 nan 0.000 0.442 320 L N 1.772 123.011 121.223 0.026 0.000 2.261 320 L HA 0.493 4.834 4.340 0.001 0.000 0.289 320 L C -0.189 176.701 176.870 0.034 0.000 1.059 320 L CA 0.773 55.623 54.840 0.017 0.000 0.816 320 L CB 0.866 42.930 42.059 0.009 0.000 1.191 320 L HN 0.256 nan 8.230 nan 0.000 0.431 321 T N 2.487 117.068 114.554 0.046 0.000 3.209 321 T HA 0.398 4.749 4.350 0.001 0.000 0.366 321 T C -1.983 172.766 174.700 0.082 0.000 1.293 321 T CA -1.380 60.765 62.100 0.076 0.000 1.417 321 T CB 0.894 69.834 68.868 0.121 0.000 1.013 321 T HN 0.385 nan 8.240 nan 0.000 0.572 322 P HA -0.178 nan 4.420 nan 0.000 0.219 322 P C 1.114 178.447 177.300 0.055 0.000 1.153 322 P CA 1.281 64.401 63.100 0.034 0.000 0.865 322 P CB 0.114 31.824 31.700 0.018 0.000 0.788 323 D N -2.809 117.639 120.400 0.080 0.000 2.218 323 D HA -0.145 4.496 4.640 0.001 0.000 0.204 323 D C 0.572 176.974 176.300 0.170 0.000 0.976 323 D CA 0.898 54.950 54.000 0.087 0.000 0.853 323 D CB -0.525 40.316 40.800 0.068 0.000 0.939 323 D HN 0.234 nan 8.370 nan 0.000 0.481 324 Y N 2.245 122.580 120.300 0.058 0.000 2.676 324 Y HA 0.193 4.744 4.550 0.001 0.000 0.338 324 Y C 1.044 176.990 175.900 0.076 0.000 1.057 324 Y CA -1.192 56.982 58.100 0.124 0.000 1.314 324 Y CB -0.269 38.283 38.460 0.153 0.000 1.164 324 Y HN -0.256 nan 8.280 nan 0.000 0.509 325 K N 1.418 121.890 120.400 0.120 0.000 2.077 325 K HA -0.212 4.109 4.320 0.001 0.000 0.213 325 K C 1.575 178.093 176.600 -0.137 0.000 1.051 325 K CA 2.469 58.740 56.287 -0.027 0.000 0.929 325 K CB -0.075 32.406 32.500 -0.031 0.000 0.715 325 K HN 0.554 nan 8.250 nan 0.000 0.451 326 T N 0.685 115.087 114.554 -0.254 0.000 2.833 326 T HA -0.149 4.202 4.350 0.001 0.000 0.269 326 T C 2.064 176.544 174.700 -0.366 0.000 1.054 326 T CA 1.506 63.431 62.100 -0.293 0.000 1.135 326 T CB -0.334 68.394 68.868 -0.234 0.000 0.869 326 T HN 0.414 nan 8.240 nan 0.000 0.466 327 S N 1.654 117.015 115.700 -0.565 0.000 2.440 327 S HA -0.102 4.369 4.470 0.001 0.000 0.238 327 S C 1.985 176.495 174.600 -0.150 0.000 1.010 327 S CA 0.694 58.701 58.200 -0.321 0.000 0.972 327 S CB -0.925 62.134 63.200 -0.235 0.000 0.774 327 S HN 0.551 nan 8.310 nan 0.000 0.501 328 I N 2.165 122.660 120.570 -0.126 0.000 2.099 328 I HA -0.175 3.996 4.170 0.001 0.000 0.239 328 I C 3.022 179.105 176.117 -0.057 0.000 1.066 328 I CA 1.612 62.871 61.300 -0.069 0.000 1.324 328 I CB -0.653 37.317 38.000 -0.050 0.000 1.037 328 I HN 0.473 nan 8.210 nan 0.000 0.401 329 A N 0.155 122.938 122.820 -0.062 0.000 2.123 329 A HA 0.038 4.359 4.320 0.001 0.000 0.214 329 A C 1.933 179.491 177.584 -0.045 0.000 1.152 329 A CA 0.511 52.521 52.037 -0.045 0.000 0.728 329 A CB -0.277 18.698 19.000 -0.041 0.000 0.814 329 A HN 0.334 nan 8.150 nan 0.000 0.464 330 R N 0.637 121.099 120.500 -0.063 0.000 2.586 330 R HA 0.174 4.514 4.340 0.001 0.000 0.306 330 R C -0.578 175.698 176.300 -0.039 0.000 1.079 330 R CA 0.388 56.457 56.100 -0.052 0.000 1.083 330 R CB 0.221 30.482 30.300 -0.064 0.000 1.306 330 R HN 0.500 nan 8.270 nan 0.000 0.567 331 S N -0.164 115.517 115.700 -0.032 0.000 2.526 331 S HA 0.615 5.086 4.470 0.001 0.000 0.293 331 S C -2.602 171.993 174.600 -0.009 0.000 1.092 331 S CA -1.751 56.439 58.200 -0.016 0.000 0.980 331 S CB 2.194 65.385 63.200 -0.016 0.000 1.048 331 S HN -0.123 nan 8.310 nan 0.000 0.483 332 P HA 0.448 nan 4.420 nan 0.000 0.274 332 P C 0.203 177.504 177.300 0.002 0.000 1.237 332 P CA -0.700 62.401 63.100 0.000 0.000 0.793 332 P CB 0.569 32.271 31.700 0.004 0.000 0.977 333 R N -0.478 120.023 120.500 0.002 0.000 2.307 333 R HA 0.158 4.499 4.340 0.001 0.000 0.200 333 R C 0.540 176.843 176.300 0.006 0.000 0.893 333 R CA 0.398 56.500 56.100 0.003 0.000 1.042 333 R CB 0.242 30.543 30.300 0.001 0.000 1.059 333 R HN 0.579 nan 8.270 nan 0.000 0.530 334 Q N 0.289 120.093 119.800 0.006 0.000 2.221 334 Q HA 0.483 4.824 4.340 0.001 0.000 0.242 334 Q C -0.298 175.708 176.000 0.011 0.000 0.940 334 Q CA -0.404 55.404 55.803 0.008 0.000 0.896 334 Q CB 1.413 30.156 28.738 0.007 0.000 1.226 334 Q HN 0.026 nan 8.270 nan 0.000 0.463 335 A N 1.515 124.343 122.820 0.013 0.000 2.351 335 A HA 0.381 4.702 4.320 0.001 0.000 0.257 335 A C 0.151 177.745 177.584 0.016 0.000 1.087 335 A CA -0.456 51.591 52.037 0.016 0.000 0.798 335 A CB 0.150 19.160 19.000 0.017 0.000 1.033 335 A HN 0.664 nan 8.150 nan 0.000 0.488 336 L N 1.113 122.347 121.223 0.018 0.000 2.467 336 L HA 0.201 4.542 4.340 0.001 0.000 0.270 336 L C -0.218 176.663 176.870 0.018 0.000 1.205 336 L CA -0.367 54.484 54.840 0.018 0.000 0.828 336 L CB 0.598 42.669 42.059 0.020 0.000 1.101 336 L HN 0.399 nan 8.230 nan 0.000 0.479 337 V N 1.664 121.588 119.914 0.017 0.000 2.370 337 V HA 0.168 4.289 4.120 0.001 0.000 0.279 337 V C 0.260 176.367 176.094 0.020 0.000 1.029 337 V CA -0.361 61.949 62.300 0.018 0.000 0.870 337 V CB 1.430 33.262 31.823 0.015 0.000 0.984 337 V HN 0.765 nan 8.190 nan 0.000 0.451 338 S N 6.356 122.070 115.700 0.023 0.000 2.545 338 S HA 0.661 5.132 4.470 0.001 0.000 0.275 338 S C -0.151 174.464 174.600 0.026 0.000 1.299 338 S CA -0.312 57.904 58.200 0.027 0.000 1.048 338 S CB 0.465 63.682 63.200 0.030 0.000 0.938 338 S HN 0.686 nan 8.310 nan 0.000 0.496 339 I N 0.536 121.123 120.570 0.028 0.000 2.769 339 I HA 0.678 4.848 4.170 0.001 0.000 0.298 339 I C -2.557 173.580 176.117 0.034 0.000 1.128 339 I CA -2.611 58.706 61.300 0.028 0.000 1.031 339 I CB 1.549 39.563 38.000 0.024 0.000 1.235 339 I HN 0.346 nan 8.210 nan 0.000 0.423 340 P HA 0.200 nan 4.420 nan 0.000 0.272 340 P C -1.099 176.227 177.300 0.043 0.000 1.230 340 P CA -0.143 62.980 63.100 0.038 0.000 0.788 340 P CB 0.633 32.353 31.700 0.034 0.000 0.949 341 Q N 0.384 120.216 119.800 0.052 0.000 2.314 341 Q HA 0.391 4.732 4.340 0.001 0.000 0.258 341 Q C 0.404 176.434 176.000 0.051 0.000 0.954 341 Q CA -0.000 55.842 55.803 0.065 0.000 0.890 341 Q CB 0.775 29.571 28.738 0.097 0.000 1.210 341 Q HN 0.641 nan 8.270 nan 0.000 0.410 342 S N 1.060 116.791 115.700 0.052 0.000 2.732 342 S HA 0.382 4.853 4.470 0.001 0.000 0.293 342 S C 0.498 175.126 174.600 0.047 0.000 1.159 342 S CA -0.920 57.304 58.200 0.040 0.000 0.847 342 S CB 0.523 63.741 63.200 0.030 0.000 1.169 342 S HN 0.771 nan 8.310 nan 0.000 0.501 343 I N 1.134 121.725 120.570 0.036 0.000 2.614 343 I HA -0.088 4.082 4.170 0.001 0.000 0.258 343 I C 1.864 178.002 176.117 0.034 0.000 1.189 343 I CA 1.198 62.521 61.300 0.037 0.000 1.462 343 I CB -0.317 37.697 38.000 0.024 0.000 1.092 343 I HN 0.711 nan 8.210 nan 0.000 0.442 344 S N 0.731 116.447 115.700 0.028 0.000 2.383 344 S HA -0.168 4.303 4.470 0.001 0.000 0.227 344 S C 1.660 176.272 174.600 0.020 0.000 1.026 344 S CA 1.625 59.837 58.200 0.020 0.000 0.981 344 S CB -0.092 63.117 63.200 0.016 0.000 0.818 344 S HN 0.531 nan 8.310 nan 0.000 0.472 345 E N 0.164 120.382 120.200 0.031 0.000 2.276 345 E HA 0.018 4.368 4.350 0.001 0.000 0.193 345 E C 2.060 178.680 176.600 0.034 0.000 0.983 345 E CA 1.045 57.459 56.400 0.024 0.000 0.861 345 E CB -0.149 29.572 29.700 0.035 0.000 0.817 345 E HN 0.585 nan 8.360 nan 0.000 0.485 346 T N -1.604 113.012 114.554 0.104 0.000 3.107 346 T HA 0.078 4.428 4.350 0.001 0.000 0.249 346 T C 0.744 175.558 174.700 0.189 0.000 1.096 346 T CA 0.233 62.475 62.100 0.237 0.000 1.012 346 T CB -0.377 68.679 68.868 0.313 0.000 0.977 346 T HN 0.117 nan 8.240 nan 0.000 0.527 347 T N -2.003 112.597 114.554 0.076 0.000 2.942 347 T HA 0.812 5.163 4.350 0.001 0.000 0.289 347 T C 0.001 174.701 174.700 -0.000 0.000 1.044 347 T CA -0.486 61.642 62.100 0.047 0.000 1.023 347 T CB 1.937 70.822 68.868 0.029 0.000 1.123 347 T HN 0.493 nan 8.240 nan 0.000 0.512 348 G N 0.496 109.288 108.800 -0.014 0.000 2.559 348 G HA2 0.669 4.629 3.960 0.001 0.000 0.291 348 G HA3 0.669 4.629 3.960 0.001 0.000 0.291 348 G C -3.125 171.720 174.900 -0.091 0.000 1.424 348 G CA -1.150 43.926 45.100 -0.040 0.000 0.786 348 G HN 0.798 nan 8.290 nan 0.000 0.485 349 P HA 0.286 nan 4.420 nan 0.000 0.277 349 P C -1.116 175.884 177.300 -0.499 0.000 1.240 349 P CA -0.551 62.312 63.100 -0.395 0.000 0.798 349 P CB 1.318 32.638 31.700 -0.633 0.000 0.979 350 N N 1.678 120.073 118.700 -0.509 0.000 2.443 350 N HA 0.181 4.921 4.740 0.001 0.000 0.269 350 N C -0.617 174.643 175.510 -0.416 0.000 0.985 350 N CA -0.426 52.430 53.050 -0.324 0.000 0.921 350 N CB 0.576 38.979 38.487 -0.140 0.000 1.195 350 N HN 0.143 nan 8.380 nan 0.000 0.492 351 F N 1.560 121.530 119.950 0.033 0.000 2.664 351 F HA 0.208 4.736 4.527 0.001 0.000 0.301 351 F C 2.186 178.015 175.800 0.048 0.000 1.126 351 F CA -0.249 57.785 58.000 0.056 0.000 1.373 351 F CB 0.144 39.218 39.000 0.122 0.000 1.042 351 F HN 0.434 nan 8.300 nan 0.000 0.535 352 S N -0.458 115.245 115.700 0.005 0.000 2.402 352 S HA -0.248 4.223 4.470 0.001 0.000 0.233 352 S C 1.255 175.659 174.600 -0.327 0.000 1.030 352 S CA 1.580 59.672 58.200 -0.180 0.000 1.003 352 S CB -0.455 62.512 63.200 -0.388 0.000 0.813 352 S HN 0.571 nan 8.310 nan 0.000 0.477 353 H N -0.725 118.414 119.070 0.115 0.000 2.505 353 H HA 0.371 4.928 4.556 0.002 0.000 0.289 353 H C -0.172 175.178 175.328 0.036 0.000 1.052 353 H CA -0.587 55.505 56.048 0.073 0.000 1.156 353 H CB 0.140 29.922 29.762 0.034 0.000 1.507 353 H HN 0.167 nan 8.280 nan 0.000 0.548 354 L N 1.379 122.639 121.223 0.061 0.000 2.426 354 L HA 0.315 4.656 4.340 0.001 0.000 0.271 354 L C 0.842 177.508 176.870 -0.340 0.000 1.169 354 L CA -0.106 54.629 54.840 -0.176 0.000 0.836 354 L CB 0.733 42.606 42.059 -0.309 0.000 1.112 354 L HN 0.196 nan 8.230 nan 0.000 0.465 355 G N 4.741 113.369 108.800 -0.288 0.000 2.448 355 G HA2 0.352 4.313 3.960 0.001 0.000 0.309 355 G HA3 0.352 4.313 3.960 0.001 0.000 0.309 355 G C -0.759 173.978 174.900 -0.270 0.000 1.027 355 G CA -0.356 44.643 45.100 -0.168 0.000 1.104 355 G HN 0.422 nan 8.290 nan 0.000 0.428 356 F N 1.752 121.730 119.950 0.047 0.000 2.396 356 F HA 0.491 5.019 4.527 0.002 0.000 0.343 356 F C 1.277 177.100 175.800 0.038 0.000 1.104 356 F CA -0.298 57.729 58.000 0.046 0.000 1.161 356 F CB 1.528 40.553 39.000 0.041 0.000 1.146 356 F HN 0.511 nan 8.300 nan 0.000 0.522 357 G N 0.800 109.734 108.800 0.224 0.000 2.634 357 G HA2 0.384 4.344 3.960 0.001 0.000 0.255 357 G HA3 0.384 4.344 3.960 0.001 0.000 0.255 357 G C 0.739 175.714 174.900 0.126 0.000 1.205 357 G CA -0.168 45.007 45.100 0.125 0.000 0.884 357 G HN 0.895 nan 8.290 nan 0.000 0.549 358 A N -0.516 122.290 122.820 -0.024 0.000 2.121 358 A HA 0.025 4.346 4.320 0.001 0.000 0.218 358 A C 1.377 178.933 177.584 -0.047 0.000 1.154 358 A CA 1.138 53.102 52.037 -0.122 0.000 0.679 358 A CB -0.212 18.555 19.000 -0.388 0.000 0.795 358 A HN 0.603 nan 8.150 nan 0.000 0.458 359 H N -1.147 118.037 119.070 0.189 0.000 2.567 359 H HA 0.144 4.701 4.556 0.001 0.000 0.267 359 H C 0.181 175.595 175.328 0.144 0.000 1.148 359 H CA -0.397 55.714 56.048 0.105 0.000 1.031 359 H CB 0.065 29.856 29.762 0.048 0.000 1.691 359 H HN 0.356 nan 8.280 nan 0.000 0.588 360 D N 0.358 120.999 120.400 0.402 0.000 2.149 360 D HA -0.147 4.493 4.640 0.001 0.000 0.198 360 D C 1.656 178.200 176.300 0.407 0.000 0.990 360 D CA 1.395 55.620 54.000 0.375 0.000 0.839 360 D CB -0.056 40.988 40.800 0.406 0.000 0.948 360 D HN 0.765 nan 8.370 nan 0.000 0.460 361 H N -2.502 116.712 119.070 0.239 0.000 2.549 361 H HA 0.282 4.839 4.556 0.001 0.000 0.279 361 H C -0.359 175.173 175.328 0.339 0.000 1.018 361 H CA -0.409 55.835 56.048 0.327 0.000 1.175 361 H CB 0.313 30.081 29.762 0.010 0.000 1.485 361 H HN -0.202 nan 8.280 nan 0.000 0.543 362 D N 1.166 121.423 120.400 -0.238 0.000 2.438 362 D HA 0.080 4.720 4.640 0.001 0.000 0.257 362 D C 0.460 176.756 176.300 -0.008 0.000 1.148 362 D CA -0.627 53.269 54.000 -0.174 0.000 0.902 362 D CB 0.920 41.507 40.800 -0.354 0.000 1.062 362 D HN 0.200 nan 8.370 nan 0.000 0.518 363 L N 2.930 124.200 121.223 0.078 0.000 2.456 363 L HA -0.049 4.292 4.340 0.001 0.000 0.224 363 L C 1.978 178.933 176.870 0.141 0.000 1.148 363 L CA 0.619 55.507 54.840 0.080 0.000 0.825 363 L CB -0.294 41.833 42.059 0.113 0.000 0.937 363 L HN 0.434 nan 8.230 nan 0.000 0.450 364 L N -1.536 119.751 121.223 0.106 0.000 2.240 364 L HA -0.034 4.307 4.340 0.001 0.000 0.211 364 L C 1.817 178.709 176.870 0.037 0.000 1.106 364 L CA 1.541 56.440 54.840 0.098 0.000 0.793 364 L CB -0.155 41.939 42.059 0.058 0.000 0.927 364 L HN 0.209 nan 8.230 nan 0.000 0.446 365 L N -1.034 120.162 121.223 -0.045 0.000 2.878 365 L HA 0.143 4.484 4.340 0.001 0.000 0.253 365 L C 1.417 178.251 176.870 -0.061 0.000 1.135 365 L CA 0.068 54.829 54.840 -0.131 0.000 0.943 365 L CB -0.090 41.699 42.059 -0.450 0.000 1.307 365 L HN 0.287 nan 8.230 nan 0.000 0.545 366 N N 0.416 119.130 118.700 0.023 0.000 2.521 366 N HA -0.098 4.642 4.740 0.001 0.000 0.188 366 N C 0.292 175.884 175.510 0.137 0.000 1.146 366 N CA 0.270 53.382 53.050 0.103 0.000 0.893 366 N CB 0.024 38.587 38.487 0.126 0.000 0.975 366 N HN 0.186 nan 8.380 nan 0.000 0.451 372 L N 1.704 122.954 121.223 0.044 0.000 2.343 372 L HA 0.647 4.988 4.340 0.001 0.000 0.275 372 L C -1.922 174.983 176.870 0.059 0.000 1.056 372 L CA -2.061 52.808 54.840 0.049 0.000 0.804 372 L CB 1.122 43.196 42.059 0.026 0.000 1.203 372 L HN 0.276 nan 8.230 nan 0.000 0.440 373 P HA 0.223 nan 4.420 nan 0.000 0.272 373 P C -0.591 176.692 177.300 -0.029 0.000 1.223 373 P CA -0.060 63.069 63.100 0.049 0.000 0.784 373 P CB 0.453 32.199 31.700 0.076 0.000 0.923 374 I N 1.357 121.888 120.570 -0.065 0.000 2.428 374 I HA 0.588 4.759 4.170 0.001 0.000 0.289 374 I C 1.042 177.076 176.117 -0.139 0.000 1.019 374 I CA 0.715 61.968 61.300 -0.078 0.000 1.351 374 I CB 0.528 38.492 38.000 -0.060 0.000 1.412 374 I HN 0.585 nan 8.210 nan 0.000 0.513 375 G N 4.530 113.258 108.800 -0.119 0.000 2.351 375 G HA2 -0.004 3.957 3.960 0.001 0.000 0.353 375 G HA3 -0.004 3.957 3.960 0.001 0.000 0.353 375 G C -1.425 173.407 174.900 -0.115 0.000 1.358 375 G CA -1.016 43.993 45.100 -0.151 0.000 0.995 375 G HN 0.550 nan 8.290 nan 0.000 0.611 376 E N 0.602 120.730 120.200 -0.121 0.000 2.217 376 E HA 0.367 4.718 4.350 0.001 0.000 0.279 376 E C 0.344 176.911 176.600 -0.055 0.000 1.068 376 E CA -0.195 56.159 56.400 -0.077 0.000 0.882 376 E CB 0.825 30.476 29.700 -0.081 0.000 1.039 376 E HN 0.413 nan 8.360 nan 0.000 0.418 377 R N 3.618 124.108 120.500 -0.017 0.000 2.316 377 R HA 0.333 4.674 4.340 0.001 0.000 0.314 377 R C 0.249 176.585 176.300 0.061 0.000 1.069 377 R CA 0.086 56.197 56.100 0.018 0.000 0.959 377 R CB 0.006 30.319 30.300 0.021 0.000 0.987 377 R HN 0.556 nan 8.270 nan 0.000 0.446 378 I N -0.956 119.673 120.570 0.098 0.000 3.095 378 I HA 0.546 4.717 4.170 0.001 0.000 0.310 378 I C -0.948 175.288 176.117 0.199 0.000 1.196 378 I CA -1.362 60.043 61.300 0.174 0.000 0.985 378 I CB 2.137 40.295 38.000 0.262 0.000 1.250 378 I HN 0.408 nan 8.210 nan 0.000 0.446 379 I N 3.521 124.227 120.570 0.226 0.000 2.404 379 I HA 0.448 4.619 4.170 0.001 0.000 0.293 379 I C -0.748 175.555 176.117 0.310 0.000 0.992 379 I CA -1.033 60.407 61.300 0.233 0.000 1.149 379 I CB 2.108 40.202 38.000 0.157 0.000 1.315 379 I HN 0.296 nan 8.210 nan 0.000 0.446 380 V N 6.095 126.230 119.914 0.368 0.000 2.326 380 V HA 0.733 4.854 4.120 0.001 0.000 0.281 380 V C 0.097 176.419 176.094 0.379 0.000 1.015 380 V CA -0.284 62.281 62.300 0.442 0.000 0.823 380 V CB 0.971 33.119 31.823 0.542 0.000 1.009 380 V HN 0.838 nan 8.190 nan 0.000 0.436 381 A N 3.582 126.494 122.820 0.154 0.000 2.485 381 A HA 1.090 5.411 4.320 0.001 0.000 0.292 381 A C 0.111 177.512 177.584 -0.304 0.000 1.147 381 A CA -0.062 51.849 52.037 -0.210 0.000 0.750 381 A CB 2.239 21.177 19.000 -0.104 0.000 1.331 381 A HN 1.355 nan 8.150 nan 0.000 0.419 382 G N -0.488 107.951 108.800 -0.602 0.000 2.356 382 G HA2 0.532 4.492 3.960 0.001 0.000 0.281 382 G HA3 0.532 4.492 3.960 0.001 0.000 0.281 382 G C -1.487 173.331 174.900 -0.136 0.000 1.246 382 G CA -0.599 44.372 45.100 -0.215 0.000 0.889 382 G HN 0.784 nan 8.290 nan 0.000 0.486 383 R N -1.215 119.267 120.500 -0.030 0.000 2.771 383 R HA 0.659 5.000 4.340 0.001 0.000 0.274 383 R C -1.458 174.826 176.300 -0.027 0.000 0.987 383 R CA -0.624 55.385 56.100 -0.153 0.000 0.908 383 R CB 2.524 32.591 30.300 -0.388 0.000 1.213 383 R HN 0.430 nan 8.270 nan 0.000 0.468 384 V N 4.379 124.274 119.914 -0.032 0.000 2.347 384 V HA 0.430 4.551 4.120 0.001 0.000 0.280 384 V C -0.020 176.042 176.094 -0.054 0.000 1.021 384 V CA -0.574 61.718 62.300 -0.014 0.000 0.847 384 V CB 1.198 33.045 31.823 0.039 0.000 0.990 384 V HN 0.570 nan 8.190 nan 0.000 0.444 385 V N 1.450 121.336 119.914 -0.047 0.000 3.126 385 V HA 0.858 4.979 4.120 0.001 0.000 0.314 385 V C -0.624 175.475 176.094 0.008 0.000 1.138 385 V CA -0.814 61.470 62.300 -0.028 0.000 1.034 385 V CB 2.268 34.065 31.823 -0.043 0.000 1.075 385 V HN 0.776 nan 8.190 nan 0.000 0.442 386 D N 0.328 120.752 120.400 0.041 0.000 2.487 386 D HA 0.280 4.921 4.640 0.001 0.000 0.262 386 D C 0.726 177.037 176.300 0.018 0.000 1.130 386 D CA -0.472 53.572 54.000 0.073 0.000 1.038 386 D CB 1.204 42.097 40.800 0.156 0.000 1.142 386 D HN 0.613 nan 8.370 nan 0.000 0.575 387 Q N -1.293 118.483 119.800 -0.040 0.000 2.291 387 Q HA -0.134 4.206 4.340 0.001 0.000 0.206 387 Q C 0.885 176.725 176.000 -0.267 0.000 0.976 387 Q CA 1.145 56.831 55.803 -0.195 0.000 0.875 387 Q CB -0.276 28.283 28.738 -0.297 0.000 0.927 387 Q HN 0.521 nan 8.270 nan 0.000 0.450 388 Y N -0.763 119.528 120.300 -0.014 0.000 2.490 388 Y HA 0.158 4.709 4.550 0.002 0.000 0.281 388 Y C 1.530 177.419 175.900 -0.019 0.000 1.174 388 Y CA 0.513 58.602 58.100 -0.019 0.000 1.295 388 Y CB 0.446 38.896 38.460 -0.018 0.000 1.062 388 Y HN 0.181 nan 8.280 nan 0.000 0.522 389 G N 0.616 109.463 108.800 0.078 0.000 2.136 389 G HA2 -0.314 3.647 3.960 0.001 0.000 0.242 389 G HA3 -0.314 3.647 3.960 0.001 0.000 0.242 389 G C 0.259 175.184 174.900 0.042 0.000 0.989 389 G CA 0.102 45.225 45.100 0.039 0.000 0.682 389 G HN 0.330 nan 8.290 nan 0.000 0.522 390 K N 0.948 121.389 120.400 0.069 0.000 2.201 390 K HA 0.506 4.826 4.320 0.001 0.000 0.278 390 K C -2.374 174.237 176.600 0.019 0.000 1.027 390 K CA -2.032 54.280 56.287 0.043 0.000 0.909 390 K CB 1.339 33.873 32.500 0.057 0.000 1.062 390 K HN 0.003 nan 8.250 nan 0.000 0.465 391 P HA -0.015 nan 4.420 nan 0.000 0.269 391 P C -1.011 176.285 177.300 -0.007 0.000 1.209 391 P CA -0.354 62.721 63.100 -0.042 0.000 0.776 391 P CB 0.673 32.335 31.700 -0.063 0.000 0.876 392 V N 5.175 125.085 119.914 -0.006 0.000 2.275 392 V HA 0.280 4.401 4.120 0.001 0.000 0.272 392 V C -1.846 174.262 176.094 0.023 0.000 1.028 392 V CA -1.706 60.612 62.300 0.029 0.000 0.810 392 V CB 0.905 32.757 31.823 0.049 0.000 1.043 392 V HN 0.574 nan 8.190 nan 0.000 0.453 393 P HA 0.284 nan 4.420 nan 0.000 0.281 393 P C -0.190 177.132 177.300 0.038 0.000 1.249 393 P CA -0.352 62.763 63.100 0.025 0.000 0.810 393 P CB 0.577 32.290 31.700 0.021 0.000 1.008 394 N N -2.167 116.554 118.700 0.036 0.000 2.714 394 N HA -0.154 4.587 4.740 0.001 0.000 0.252 394 N C -0.293 175.266 175.510 0.083 0.000 1.014 394 N CA 0.890 53.965 53.050 0.043 0.000 0.735 394 N CB -1.617 36.887 38.487 0.028 0.000 0.924 394 N HN 0.476 nan 8.380 nan 0.000 0.540 395 T N 0.060 114.668 114.554 0.089 0.000 2.918 395 T HA 0.583 4.934 4.350 0.001 0.000 0.286 395 T C -0.615 174.168 174.700 0.139 0.000 1.026 395 T CA -0.760 61.420 62.100 0.134 0.000 1.031 395 T CB 1.069 70.002 68.868 0.107 0.000 1.046 395 T HN 0.208 nan 8.240 nan 0.000 0.479 396 L N 5.264 126.605 121.223 0.196 0.000 2.290 396 L HA 0.607 4.948 4.340 0.001 0.000 0.284 396 L C -0.998 175.926 176.870 0.091 0.000 1.078 396 L CA -0.034 54.884 54.840 0.130 0.000 0.815 396 L CB 0.728 42.807 42.059 0.033 0.000 1.162 396 L HN 0.379 nan 8.230 nan 0.000 0.435 397 V N 5.138 125.108 119.914 0.094 0.000 2.409 397 V HA 0.529 4.649 4.120 0.001 0.000 0.291 397 V C -0.296 175.905 176.094 0.179 0.000 1.020 397 V CA -0.700 61.675 62.300 0.124 0.000 0.848 397 V CB 1.441 33.310 31.823 0.075 0.000 0.990 397 V HN 0.781 nan 8.190 nan 0.000 0.430 398 E N 4.873 125.127 120.200 0.091 0.000 2.256 398 E HA 0.840 5.191 4.350 0.001 0.000 0.267 398 E C -0.875 175.641 176.600 -0.140 0.000 0.892 398 E CA -0.889 55.541 56.400 0.049 0.000 0.775 398 E CB 2.527 32.275 29.700 0.081 0.000 1.207 398 E HN 0.744 nan 8.360 nan 0.000 0.420 399 M N 0.310 119.754 119.600 -0.260 0.000 2.470 399 M HA 0.724 5.205 4.480 0.001 0.000 0.285 399 M C -1.966 174.301 176.300 -0.055 0.000 1.213 399 M CA -0.693 54.307 55.300 -0.501 0.000 0.901 399 M CB 1.190 32.964 32.600 -1.375 0.000 1.718 399 M HN 0.592 nan 8.290 nan 0.000 0.469 400 W N 1.025 122.189 121.300 -0.227 0.000 3.167 400 W HA 0.874 5.535 4.660 0.002 0.000 0.324 400 W C -1.791 174.768 176.519 0.067 0.000 1.230 400 W CA -0.448 56.852 57.345 -0.076 0.000 1.184 400 W CB 1.002 30.444 29.460 -0.031 0.000 1.414 400 W HN 1.175 nan 8.180 nan 0.000 0.551 401 Q N 1.496 121.408 119.800 0.187 0.000 2.738 401 Q HA 0.774 5.114 4.340 0.001 0.000 0.301 401 Q C -1.361 174.542 176.000 -0.161 0.000 0.901 401 Q CA -1.224 54.595 55.803 0.027 0.000 0.756 401 Q CB 1.444 30.148 28.738 -0.057 0.000 1.463 401 Q HN 0.914 nan 8.270 nan 0.000 0.432 402 A N 1.006 123.454 122.820 -0.621 0.000 2.246 402 A HA 0.615 4.936 4.320 0.001 0.000 0.291 402 A C -0.230 177.209 177.584 -0.242 0.000 1.103 402 A CA -0.072 51.490 52.037 -0.791 0.000 0.844 402 A CB 0.091 18.378 19.000 -1.188 0.000 1.136 402 A HN 0.826 nan 8.150 nan 0.000 0.500 403 N N -0.788 117.787 118.700 -0.209 0.000 2.366 403 N HA 0.369 5.109 4.740 0.001 0.000 0.277 403 N C 0.867 176.175 175.510 -0.338 0.000 1.275 403 N CA 0.228 53.057 53.050 -0.369 0.000 0.964 403 N CB 0.103 38.456 38.487 -0.223 0.000 1.167 403 N HN 0.640 nan 8.380 nan 0.000 0.568 404 A N -1.506 121.088 122.820 -0.377 0.000 2.131 404 A HA 0.034 4.355 4.320 0.001 0.000 0.220 404 A C 1.670 179.177 177.584 -0.129 0.000 1.158 404 A CA 1.637 53.522 52.037 -0.253 0.000 0.665 404 A CB -1.389 17.464 19.000 -0.245 0.000 0.795 404 A HN 0.835 nan 8.150 nan 0.000 0.460 405 G N -2.630 106.123 108.800 -0.077 0.000 3.159 405 G HA2 0.402 4.362 3.960 0.001 0.000 0.232 405 G HA3 0.402 4.362 3.960 0.001 0.000 0.232 405 G C 1.014 176.015 174.900 0.169 0.000 1.116 405 G CA 0.430 45.550 45.100 0.034 0.000 0.767 405 G HN 1.554 nan 8.290 nan 0.000 0.547 406 G N -0.187 108.665 108.800 0.087 0.000 2.137 406 G HA2 -0.246 3.714 3.960 0.001 0.000 0.237 406 G HA3 -0.246 3.714 3.960 0.001 0.000 0.237 406 G C 0.272 175.208 174.900 0.060 0.000 1.002 406 G CA 0.231 45.428 45.100 0.161 0.000 0.702 406 G HN 0.683 nan 8.290 nan 0.000 0.515 407 R N -0.076 120.426 120.500 0.003 0.000 2.294 407 R HA 0.678 5.019 4.340 0.001 0.000 0.319 407 R C -0.325 175.914 176.300 -0.102 0.000 0.984 407 R CA -0.904 55.212 56.100 0.026 0.000 0.861 407 R CB 0.191 30.524 30.300 0.056 0.000 1.104 407 R HN 0.168 nan 8.270 nan 0.000 0.451 408 Y N 2.147 122.425 120.300 -0.036 0.000 2.335 408 Y HA 0.357 4.907 4.550 0.001 0.000 0.323 408 Y C 0.806 176.722 175.900 0.026 0.000 1.224 408 Y CA -0.292 57.803 58.100 -0.008 0.000 1.241 408 Y CB 1.159 39.593 38.460 -0.044 0.000 1.235 408 Y HN 0.393 nan 8.280 nan 0.000 0.492 409 R N 3.523 124.133 120.500 0.183 0.000 2.825 409 R HA 0.179 4.519 4.340 0.001 0.000 0.261 409 R C -1.554 174.825 176.300 0.131 0.000 1.341 409 R CA -0.031 56.112 56.100 0.073 0.000 1.353 409 R CB -0.426 29.821 30.300 -0.089 0.000 1.191 409 R HN 0.708 nan 8.270 nan 0.000 0.590 410 H N 2.725 121.821 119.070 0.043 0.000 3.086 410 H HA 0.076 4.633 4.556 0.001 0.000 0.353 410 H C -0.007 175.327 175.328 0.010 0.000 1.134 410 H CA -0.638 55.414 56.048 0.008 0.000 1.248 410 H CB 1.390 31.141 29.762 -0.019 0.000 1.878 410 H HN 0.481 nan 8.280 nan 0.000 0.527 411 K N 2.742 123.251 120.400 0.182 0.000 2.077 411 K HA -0.232 4.088 4.320 0.001 0.000 0.213 411 K C 0.908 177.659 176.600 0.251 0.000 1.051 411 K CA 2.228 58.620 56.287 0.175 0.000 0.929 411 K CB -0.156 32.364 32.500 0.034 0.000 0.715 411 K HN 0.493 nan 8.250 nan 0.000 0.451 412 N N 0.941 119.885 118.700 0.407 0.000 2.512 412 N HA -0.088 4.653 4.740 0.001 0.000 0.183 412 N C -0.158 175.368 175.510 0.027 0.000 1.073 412 N CA 0.114 53.224 53.050 0.099 0.000 0.911 412 N CB 0.001 38.470 38.487 -0.031 0.000 0.964 412 N HN 0.213 nan 8.380 nan 0.000 0.447 413 D N 1.039 121.475 120.400 0.059 0.000 2.365 413 D HA 0.076 4.717 4.640 0.001 0.000 0.237 413 D C -0.008 176.355 176.300 0.104 0.000 1.190 413 D CA -0.217 53.822 54.000 0.065 0.000 0.867 413 D CB 0.448 41.306 40.800 0.095 0.000 1.050 413 D HN -0.096 nan 8.370 nan 0.000 0.491 414 R N 3.429 123.992 120.500 0.105 0.000 2.633 414 R HA 0.086 4.427 4.340 0.001 0.000 0.348 414 R C -0.246 176.145 176.300 0.151 0.000 1.100 414 R CA -0.743 55.418 56.100 0.102 0.000 1.068 414 R CB -1.210 29.136 30.300 0.076 0.000 1.351 414 R HN 0.428 nan 8.270 nan 0.000 0.575 415 Y N 2.205 122.529 120.300 0.039 0.000 2.480 415 Y HA -0.028 4.523 4.550 0.002 0.000 0.338 415 Y C 1.693 177.621 175.900 0.047 0.000 1.220 415 Y CA -0.733 57.395 58.100 0.047 0.000 1.430 415 Y CB 0.875 39.373 38.460 0.063 0.000 1.311 415 Y HN 0.144 nan 8.280 nan 0.000 0.575 416 L N 2.935 123.924 121.223 -0.390 0.000 2.456 416 L HA 0.222 4.563 4.340 0.001 0.000 0.224 416 L C 0.731 177.319 176.870 -0.469 0.000 1.148 416 L CA 0.825 55.446 54.840 -0.365 0.000 0.825 416 L CB -1.093 40.851 42.059 -0.192 0.000 0.937 416 L HN 0.641 nan 8.230 nan 0.000 0.450 417 A N 2.364 124.689 122.820 -0.825 0.000 2.462 417 A HA 0.476 4.797 4.320 0.001 0.000 0.243 417 A C -2.114 175.364 177.584 -0.176 0.000 1.076 417 A CA -1.077 50.724 52.037 -0.394 0.000 0.773 417 A CB -0.485 18.343 19.000 -0.287 0.000 1.010 417 A HN 0.272 nan 8.150 nan 0.000 0.493 418 P HA 0.282 nan 4.420 nan 0.000 0.274 418 P C -0.408 176.877 177.300 -0.025 0.000 1.237 418 P CA -0.252 62.818 63.100 -0.050 0.000 0.793 418 P CB 0.669 32.346 31.700 -0.038 0.000 0.977 419 L N 1.289 122.511 121.223 -0.001 0.000 2.464 419 L HA 0.213 4.553 4.340 0.001 0.000 0.264 419 L C 0.964 177.846 176.870 0.021 0.000 1.199 419 L CA 0.122 54.971 54.840 0.015 0.000 0.818 419 L CB 0.101 42.177 42.059 0.028 0.000 1.102 419 L HN 0.380 nan 8.230 nan 0.000 0.473 420 D N 2.357 122.778 120.400 0.036 0.000 2.414 420 D HA 0.216 4.857 4.640 0.001 0.000 0.232 420 D C -1.682 174.688 176.300 0.117 0.000 1.070 420 D CA -2.162 51.873 54.000 0.058 0.000 0.839 420 D CB 1.698 42.516 40.800 0.030 0.000 1.079 420 D HN 0.133 nan 8.370 nan 0.000 0.521 421 P HA -0.129 nan 4.420 nan 0.000 0.218 421 P C 0.078 177.584 177.300 0.344 0.000 1.146 421 P CA 1.007 64.238 63.100 0.218 0.000 0.813 421 P CB 0.302 32.083 31.700 0.135 0.000 0.778 422 N N -2.044 116.825 118.700 0.280 0.000 2.268 422 N HA 0.158 4.898 4.740 0.001 0.000 0.204 422 N C -0.457 175.309 175.510 0.426 0.000 1.124 422 N CA -0.202 53.055 53.050 0.344 0.000 0.838 422 N CB -0.094 38.510 38.487 0.196 0.000 0.994 422 N HN 0.101 nan 8.380 nan 0.000 0.489 423 F N -0.712 119.260 119.950 0.036 0.000 2.556 423 F HA 0.609 5.137 4.527 0.001 0.000 0.314 423 F C 0.911 176.213 175.800 -0.830 0.000 1.106 423 F CA -0.947 56.917 58.000 -0.226 0.000 0.911 423 F CB 1.495 40.407 39.000 -0.147 0.000 1.190 423 F HN -0.095 nan 8.300 nan 0.000 0.448 424 G N 1.639 109.589 108.800 -1.417 0.000 2.729 424 G HA2 0.385 4.346 3.960 0.001 0.000 0.211 424 G HA3 0.385 4.346 3.960 0.001 0.000 0.211 424 G C 0.900 175.204 174.900 -0.993 0.000 1.182 424 G CA 0.232 44.582 45.100 -1.250 0.000 0.851 424 G HN 1.746 nan 8.290 nan 0.000 0.607 425 G N -1.414 106.662 108.800 -1.205 0.000 2.138 425 G HA2 -0.003 3.958 3.960 0.001 0.000 0.193 425 G HA3 -0.003 3.958 3.960 0.001 0.000 0.193 425 G C -0.216 174.567 174.900 -0.195 0.000 0.998 425 G CA 0.026 44.744 45.100 -0.636 0.000 0.668 425 G HN 1.108 nan 8.290 nan 0.000 0.516 426 V N -0.618 119.184 119.914 -0.186 0.000 2.789 426 V HA 1.000 5.121 4.120 0.001 0.000 0.311 426 V C 0.553 176.626 176.094 -0.034 0.000 1.073 426 V CA -0.091 62.178 62.300 -0.051 0.000 0.921 426 V CB 1.914 33.720 31.823 -0.028 0.000 1.009 426 V HN 1.277 nan 8.190 nan 0.000 0.426 427 G N 2.781 111.569 108.800 -0.020 0.000 2.677 427 G HA2 0.845 4.805 3.960 0.001 0.000 0.291 427 G HA3 0.845 4.805 3.960 0.001 0.000 0.291 427 G C -1.526 173.506 174.900 0.219 0.000 1.435 427 G CA -0.984 44.188 45.100 0.120 0.000 0.826 427 G HN 0.919 nan 8.290 nan 0.000 0.491 428 R N -1.756 119.035 120.500 0.485 0.000 2.680 428 R HA 0.800 5.141 4.340 0.001 0.000 0.269 428 R C -1.431 175.077 176.300 0.346 0.000 1.026 428 R CA -0.862 55.499 56.100 0.436 0.000 0.889 428 R CB 1.464 31.971 30.300 0.345 0.000 1.241 428 R HN 0.978 nan 8.270 nan 0.000 0.463 429 C N 2.271 121.630 119.300 0.098 0.000 3.090 429 C HA 0.635 5.096 4.460 0.001 0.000 0.347 429 C C -1.568 173.241 174.990 -0.302 0.000 1.147 429 C CA -0.746 58.096 59.018 -0.293 0.000 1.305 429 C CB 1.646 29.063 27.740 -0.539 0.000 1.692 429 C HN 0.931 nan 8.230 nan 0.000 0.506 430 L N 5.253 126.178 121.223 -0.497 0.000 2.282 430 L HA 0.663 5.003 4.340 0.001 0.000 0.288 430 L C 0.927 177.718 176.870 -0.131 0.000 1.033 430 L CA 0.513 55.195 54.840 -0.264 0.000 0.807 430 L CB 1.837 43.697 42.059 -0.333 0.000 1.209 430 L HN 0.956 nan 8.230 nan 0.000 0.423 431 T N 0.463 115.009 114.554 -0.013 0.000 2.903 431 T HA 0.243 4.594 4.350 0.001 0.000 0.314 431 T C 0.106 174.815 174.700 0.014 0.000 1.078 431 T CA -0.468 61.655 62.100 0.038 0.000 1.114 431 T CB 0.443 69.358 68.868 0.077 0.000 0.987 431 T HN 0.714 nan 8.240 nan 0.000 0.548 432 D N 1.100 121.522 120.400 0.038 0.000 2.440 432 D HA 0.212 4.853 4.640 0.001 0.000 0.269 432 D C 1.436 177.765 176.300 0.048 0.000 1.249 432 D CA -0.708 53.315 54.000 0.039 0.000 1.055 432 D CB -0.167 40.667 40.800 0.057 0.000 1.104 432 D HN 0.383 nan 8.370 nan 0.000 0.561 433 S N -1.144 114.587 115.700 0.052 0.000 2.402 433 S HA -0.140 4.331 4.470 0.001 0.000 0.233 433 S C 0.874 175.504 174.600 0.049 0.000 1.030 433 S CA 1.255 59.482 58.200 0.046 0.000 1.003 433 S CB -0.330 62.898 63.200 0.045 0.000 0.813 433 S HN 0.479 nan 8.310 nan 0.000 0.477 434 D N -0.264 120.190 120.400 0.091 0.000 2.342 434 D HA 0.245 4.886 4.640 0.001 0.000 0.221 434 D C 1.272 177.465 176.300 -0.178 0.000 1.101 434 D CA 0.539 54.575 54.000 0.059 0.000 0.837 434 D CB 0.421 41.398 40.800 0.294 0.000 0.938 434 D HN 0.479 nan 8.370 nan 0.000 0.508 435 G N 0.969 109.699 108.800 -0.116 0.000 2.143 435 G HA2 -0.299 3.661 3.960 0.001 0.000 0.249 435 G HA3 -0.299 3.661 3.960 0.001 0.000 0.249 435 G C -0.054 174.711 174.900 -0.225 0.000 0.981 435 G CA -0.152 44.846 45.100 -0.170 0.000 0.665 435 G HN 0.276 nan 8.290 nan 0.000 0.528 436 Y N 0.162 120.483 120.300 0.035 0.000 2.299 436 Y HA 0.588 5.138 4.550 0.001 0.000 0.326 436 Y C 0.659 176.577 175.900 0.029 0.000 1.164 436 Y CA -0.362 57.736 58.100 -0.004 0.000 1.234 436 Y CB 0.666 39.093 38.460 -0.054 0.000 1.219 436 Y HN 0.446 nan 8.280 nan 0.000 0.497 437 Y N -0.748 119.632 120.300 0.134 0.000 2.609 437 Y HA 0.830 5.380 4.550 0.001 0.000 0.342 437 Y C -0.893 174.999 175.900 -0.013 0.000 1.058 437 Y CA -1.471 56.616 58.100 -0.022 0.000 1.055 437 Y CB 1.774 40.225 38.460 -0.016 0.000 1.292 437 Y HN 0.487 nan 8.280 nan 0.000 0.476 438 S N 1.394 117.023 115.700 -0.119 0.000 2.547 438 S HA 0.821 5.292 4.470 0.001 0.000 0.270 438 S C -2.078 172.426 174.600 -0.160 0.000 1.150 438 S CA -0.651 57.498 58.200 -0.084 0.000 0.850 438 S CB 1.223 64.401 63.200 -0.037 0.000 1.118 438 S HN 0.657 nan 8.310 nan 0.000 0.461 439 F N 0.836 120.987 119.950 0.334 0.000 2.599 439 F HA 0.696 5.223 4.527 0.001 0.000 0.311 439 F C 0.198 176.123 175.800 0.208 0.000 1.076 439 F CA -0.733 57.442 58.000 0.292 0.000 0.937 439 F CB 2.170 41.342 39.000 0.286 0.000 1.282 439 F HN 0.701 nan 8.300 nan 0.000 0.460 440 R N 1.421 122.133 120.500 0.354 0.000 2.476 440 R HA 0.677 5.018 4.340 0.001 0.000 0.305 440 R C -1.119 175.305 176.300 0.205 0.000 0.965 440 R CA 0.056 56.285 56.100 0.215 0.000 0.867 440 R CB 1.960 32.332 30.300 0.119 0.000 1.176 440 R HN 0.917 nan 8.270 nan 0.000 0.447 441 T N 2.960 117.631 114.554 0.195 0.000 2.612 441 T HA 0.564 4.915 4.350 0.001 0.000 0.296 441 T C -1.331 173.432 174.700 0.105 0.000 1.148 441 T CA -0.565 61.651 62.100 0.193 0.000 1.077 441 T CB 0.778 69.769 68.868 0.204 0.000 1.591 441 T HN 0.545 nan 8.240 nan 0.000 0.479 442 I N -0.067 120.517 120.570 0.024 0.000 2.569 442 I HA 0.684 4.855 4.170 0.001 0.000 0.296 442 I C -0.417 175.586 176.117 -0.189 0.000 1.028 442 I CA -1.118 60.099 61.300 -0.139 0.000 1.082 442 I CB 1.714 39.533 38.000 -0.302 0.000 1.264 442 I HN 0.515 nan 8.210 nan 0.000 0.429 443 K N 6.394 126.654 120.400 -0.233 0.000 2.402 443 K HA 0.320 4.641 4.320 0.001 0.000 0.285 443 K C -2.220 174.161 176.600 -0.366 0.000 1.054 443 K CA -1.330 54.722 56.287 -0.392 0.000 1.001 443 K CB 0.458 32.640 32.500 -0.529 0.000 0.946 443 K HN 0.481 nan 8.250 nan 0.000 0.473 444 P HA 0.073 nan 4.420 nan 0.000 0.272 444 P C -0.302 176.864 177.300 -0.222 0.000 1.230 444 P CA -0.359 62.585 63.100 -0.261 0.000 0.788 444 P CB 0.889 32.456 31.700 -0.222 0.000 0.949 445 G N 1.057 109.782 108.800 -0.125 0.000 2.410 445 G HA2 0.568 4.529 3.960 0.001 0.000 0.330 445 G HA3 0.568 4.529 3.960 0.001 0.000 0.330 445 G C -2.622 172.342 174.900 0.108 0.000 1.142 445 G CA -1.600 43.486 45.100 -0.024 0.000 0.902 445 G HN 0.340 nan 8.290 nan 0.000 0.491 446 P HA 0.318 nan 4.420 nan 0.000 0.274 446 P C -1.429 176.067 177.300 0.327 0.000 1.256 446 P CA -0.095 63.097 63.100 0.154 0.000 0.795 446 P CB 0.622 32.404 31.700 0.136 0.000 1.038 447 Y N -4.131 116.326 120.300 0.262 0.000 2.558 447 Y HA 0.602 5.153 4.550 0.002 0.000 0.333 447 Y C -3.123 172.640 175.900 -0.228 0.000 1.125 447 Y CA -3.239 54.846 58.100 -0.024 0.000 1.039 447 Y CB 0.281 38.654 38.460 -0.144 0.000 1.331 447 Y HN 0.151 nan 8.280 nan 0.000 0.456 448 P HA 0.168 nan 4.420 nan 0.000 0.274 448 P C -0.976 176.208 177.300 -0.195 0.000 1.237 448 P CA 0.257 62.722 63.100 -1.059 0.000 0.793 448 P CB 0.878 31.699 31.700 -1.465 0.000 0.977 449 W N 0.660 121.721 121.300 -0.398 0.000 3.118 449 W HA 0.417 5.078 4.660 0.001 0.000 0.328 449 W C -1.040 175.397 176.519 -0.138 0.000 1.239 449 W CA -1.181 56.075 57.345 -0.150 0.000 1.176 449 W CB 0.536 29.981 29.460 -0.025 0.000 1.433 449 W HN 0.191 nan 8.180 nan 0.000 0.562 450 R N 2.770 123.205 120.500 -0.108 0.000 3.268 450 R HA 0.085 4.426 4.340 0.001 0.000 0.217 450 R C -0.029 176.034 176.300 -0.395 0.000 1.568 450 R CA 0.113 56.075 56.100 -0.229 0.000 1.322 450 R CB -0.061 30.191 30.300 -0.080 0.000 1.280 450 R HN 0.506 nan 8.270 nan 0.000 0.667 451 N N 0.587 118.844 118.700 -0.739 0.000 2.994 451 N HA 0.113 4.854 4.740 0.001 0.000 0.216 451 N C 0.588 175.846 175.510 -0.420 0.000 1.166 451 N CA 0.378 52.987 53.050 -0.735 0.000 1.155 451 N CB 0.236 37.862 38.487 -1.436 0.000 1.489 451 N HN 0.337 nan 8.380 nan 0.000 0.556 452 G N -0.447 108.101 108.800 -0.421 0.000 2.547 452 G HA2 0.348 4.309 3.960 0.001 0.000 0.291 452 G HA3 0.348 4.309 3.960 0.001 0.000 0.291 452 G C -1.816 172.954 174.900 -0.217 0.000 1.211 452 G CA -0.847 44.115 45.100 -0.229 0.000 0.950 452 G HN 0.286 nan 8.290 nan 0.000 0.504 453 P HA -0.043 nan 4.420 nan 0.000 0.223 453 P C 0.507 177.758 177.300 -0.081 0.000 1.144 453 P CA 1.104 64.146 63.100 -0.096 0.000 0.783 453 P CB 0.354 32.023 31.700 -0.051 0.000 0.771 454 N N -0.430 118.231 118.700 -0.065 0.000 2.646 454 N HA 0.070 4.811 4.740 0.001 0.000 0.296 454 N C -1.447 174.105 175.510 0.069 0.000 1.886 454 N CA -0.194 52.876 53.050 0.033 0.000 0.855 454 N CB -0.195 38.371 38.487 0.133 0.000 1.336 454 N HN -0.264 nan 8.380 nan 0.000 0.496 455 D N 0.282 120.593 120.400 -0.149 0.000 2.210 455 D HA 0.322 4.963 4.640 0.001 0.000 0.249 455 D C -0.591 175.676 176.300 -0.055 0.000 1.078 455 D CA 0.267 54.208 54.000 -0.098 0.000 0.875 455 D CB 0.670 41.199 40.800 -0.452 0.000 1.175 455 D HN 0.221 nan 8.370 nan 0.000 0.440 456 W N 1.996 123.387 121.300 0.152 0.000 2.683 456 W HA 0.332 4.993 4.660 0.001 0.000 0.329 456 W C 0.295 176.837 176.519 0.038 0.000 1.037 456 W CA -0.894 56.519 57.345 0.113 0.000 1.232 456 W CB 1.109 30.572 29.460 0.005 0.000 1.390 456 W HN -0.107 nan 8.180 nan 0.000 0.465 457 R N 2.955 123.424 120.500 -0.052 0.000 2.438 457 R HA 0.319 4.659 4.340 0.001 0.000 0.287 457 R C -2.259 173.979 176.300 -0.105 0.000 1.077 457 R CA -2.267 53.636 56.100 -0.329 0.000 1.034 457 R CB -0.106 29.711 30.300 -0.804 0.000 0.993 457 R HN 0.110 nan 8.270 nan 0.000 0.459 458 P HA 0.058 nan 4.420 nan 0.000 0.272 458 P C -0.659 176.797 177.300 0.260 0.000 1.223 458 P CA -0.279 62.864 63.100 0.073 0.000 0.784 458 P CB 0.499 32.200 31.700 0.001 0.000 0.923 459 A N 3.013 125.956 122.820 0.206 0.000 2.540 459 A HA 0.320 4.641 4.320 0.001 0.000 0.239 459 A C 0.404 178.203 177.584 0.360 0.000 1.061 459 A CA 0.645 52.791 52.037 0.182 0.000 0.758 459 A CB -0.716 18.297 19.000 0.023 0.000 0.991 459 A HN 0.817 nan 8.150 nan 0.000 0.502 460 H N -0.618 118.516 119.070 0.107 0.000 3.003 460 H HA 0.610 5.167 4.556 0.001 0.000 0.327 460 H C -1.929 173.290 175.328 -0.182 0.000 1.353 460 H CA -1.130 54.831 56.048 -0.144 0.000 1.142 460 H CB 0.841 30.318 29.762 -0.474 0.000 1.864 460 H HN 0.457 nan 8.280 nan 0.000 0.529 461 I N 2.244 122.633 120.570 -0.301 0.000 2.436 461 I HA 0.185 4.356 4.170 0.001 0.000 0.289 461 I C -0.026 175.883 176.117 -0.347 0.000 1.010 461 I CA -0.654 60.484 61.300 -0.270 0.000 1.098 461 I CB 1.655 39.601 38.000 -0.089 0.000 1.266 461 I HN 0.418 nan 8.210 nan 0.000 0.434 462 H N 5.735 124.481 119.070 -0.539 0.000 2.683 462 H HA 0.335 4.892 4.556 0.002 0.000 0.339 462 H C -1.104 173.792 175.328 -0.720 0.000 1.081 462 H CA 0.438 55.982 56.048 -0.840 0.000 1.432 462 H CB 1.151 29.680 29.762 -2.055 0.000 1.462 462 H HN 0.288 nan 8.280 nan 0.000 0.557 463 F N -0.160 119.557 119.950 -0.388 0.000 2.563 463 F HA 0.464 4.992 4.527 0.002 0.000 0.316 463 F C 0.525 176.342 175.800 0.028 0.000 1.076 463 F CA -0.643 57.273 58.000 -0.139 0.000 0.921 463 F CB 2.462 41.443 39.000 -0.032 0.000 1.209 463 F HN 0.554 nan 8.300 nan 0.000 0.462 464 G N 2.747 111.696 108.800 0.248 0.000 2.707 464 G HA2 0.688 4.648 3.960 0.001 0.000 0.299 464 G HA3 0.688 4.648 3.960 0.001 0.000 0.299 464 G C -1.926 173.083 174.900 0.181 0.000 1.442 464 G CA -0.517 44.728 45.100 0.240 0.000 1.009 464 G HN 0.387 nan 8.290 nan 0.000 0.515 465 I N 1.522 122.185 120.570 0.156 0.000 2.498 465 I HA 0.310 4.481 4.170 0.001 0.000 0.290 465 I C 1.195 177.376 176.117 0.108 0.000 1.032 465 I CA -0.709 60.665 61.300 0.124 0.000 1.073 465 I CB 2.162 40.228 38.000 0.110 0.000 1.251 465 I HN 0.530 nan 8.210 nan 0.000 0.426 466 S N 3.692 119.466 115.700 0.122 0.000 2.356 466 S HA 0.423 4.894 4.470 0.001 0.000 0.219 466 S C 1.189 175.850 174.600 0.102 0.000 1.036 466 S CA 0.424 58.715 58.200 0.151 0.000 0.965 466 S CB -0.724 62.654 63.200 0.297 0.000 0.864 466 S HN 1.464 nan 8.310 nan 0.000 0.471 467 G N 2.028 110.889 108.800 0.102 0.000 2.750 467 G HA2 -0.147 3.814 3.960 0.001 0.000 0.228 467 G HA3 -0.147 3.814 3.960 0.001 0.000 0.228 467 G C -2.246 172.691 174.900 0.063 0.000 1.367 467 G CA -0.239 44.902 45.100 0.069 0.000 0.871 467 G HN 0.386 nan 8.290 nan 0.000 0.560 468 P HA 0.166 nan 4.420 nan 0.000 0.236 468 P C 0.800 178.108 177.300 0.013 0.000 1.177 468 P CA 1.734 64.881 63.100 0.079 0.000 0.773 468 P CB 0.145 31.968 31.700 0.204 0.000 0.878 469 S N -1.296 114.328 115.700 -0.128 0.000 2.688 469 S HA 0.363 4.834 4.470 0.001 0.000 0.275 469 S C 0.792 175.292 174.600 -0.167 0.000 1.175 469 S CA -0.751 57.348 58.200 -0.168 0.000 0.818 469 S CB 0.180 63.195 63.200 -0.308 0.000 1.157 469 S HN -0.012 nan 8.310 nan 0.000 0.482 470 I N -1.460 119.036 120.570 -0.123 0.000 3.111 470 I HA 0.329 4.500 4.170 0.001 0.000 0.272 470 I C 1.920 177.965 176.117 -0.120 0.000 1.268 470 I CA 0.801 62.054 61.300 -0.078 0.000 1.467 470 I CB -0.509 37.472 38.000 -0.032 0.000 1.087 470 I HN 0.644 nan 8.210 nan 0.000 0.467 471 A N 1.906 124.588 122.820 -0.231 0.000 2.016 471 A HA -0.091 4.230 4.320 0.001 0.000 0.217 471 A C 2.399 179.827 177.584 -0.259 0.000 1.162 471 A CA 1.797 53.686 52.037 -0.246 0.000 0.662 471 A CB -0.975 17.838 19.000 -0.313 0.000 0.812 471 A HN 0.608 nan 8.150 nan 0.000 0.450 472 T N -2.314 112.036 114.554 -0.341 0.000 3.065 472 T HA 0.123 4.474 4.350 0.001 0.000 0.252 472 T C 0.849 175.508 174.700 -0.068 0.000 1.099 472 T CA 0.490 62.468 62.100 -0.202 0.000 1.063 472 T CB -0.374 68.362 68.868 -0.220 0.000 0.948 472 T HN 0.324 nan 8.240 nan 0.000 0.506 473 K N 1.614 121.982 120.400 -0.053 0.000 2.489 473 K HA 0.376 4.697 4.320 0.001 0.000 0.278 473 K C -0.819 175.799 176.600 0.029 0.000 1.000 473 K CA -0.406 55.890 56.287 0.014 0.000 1.012 473 K CB 0.141 32.659 32.500 0.030 0.000 0.903 473 K HN 0.351 nan 8.250 nan 0.000 0.485 474 L N 4.907 126.170 121.223 0.065 0.000 2.445 474 L HA 0.587 4.928 4.340 0.001 0.000 0.262 474 L C -1.596 175.348 176.870 0.124 0.000 0.974 474 L CA -0.566 54.326 54.840 0.086 0.000 0.822 474 L CB 1.695 43.813 42.059 0.100 0.000 1.339 474 L HN 0.811 nan 8.230 nan 0.000 0.409 475 I N 3.206 123.855 120.570 0.132 0.000 2.465 475 I HA 0.634 4.805 4.170 0.001 0.000 0.291 475 I C -0.230 175.976 176.117 0.149 0.000 1.014 475 I CA -0.120 61.283 61.300 0.172 0.000 1.093 475 I CB 2.179 40.304 38.000 0.209 0.000 1.267 475 I HN 0.685 nan 8.210 nan 0.000 0.431 476 T N 4.304 118.944 114.554 0.144 0.000 2.647 476 T HA 0.522 4.873 4.350 0.001 0.000 0.295 476 T C -1.734 172.949 174.700 -0.030 0.000 1.126 476 T CA -0.468 61.681 62.100 0.082 0.000 1.040 476 T CB 1.780 70.718 68.868 0.116 0.000 1.472 476 T HN 0.591 nan 8.240 nan 0.000 0.500 477 Q N 0.760 120.444 119.800 -0.193 0.000 2.389 477 Q HA 0.632 4.972 4.340 0.001 0.000 0.277 477 Q C -1.438 174.103 176.000 -0.765 0.000 1.082 477 Q CA -0.717 54.769 55.803 -0.528 0.000 0.810 477 Q CB 3.042 31.299 28.738 -0.803 0.000 1.374 477 Q HN 0.612 nan 8.270 nan 0.000 0.422 478 L N 1.939 122.579 121.223 -0.972 0.000 2.309 478 L HA 0.580 4.921 4.340 0.001 0.000 0.282 478 L C -1.663 174.502 176.870 -1.175 0.000 1.036 478 L CA -0.477 53.596 54.840 -1.277 0.000 0.806 478 L CB 0.643 41.794 42.059 -1.515 0.000 1.220 478 L HN 0.626 nan 8.230 nan 0.000 0.429 479 Y N 3.024 122.972 120.300 -0.588 0.000 2.587 479 Y HA 0.536 5.087 4.550 0.002 0.000 0.337 479 Y C -0.729 174.866 175.900 -0.509 0.000 1.065 479 Y CA -0.616 57.260 58.100 -0.375 0.000 1.126 479 Y CB 1.508 39.859 38.460 -0.180 0.000 1.279 479 Y HN 0.339 nan 8.280 nan 0.000 0.489 480 F N 0.274 120.220 119.950 -0.007 0.000 2.420 480 F HA 0.271 4.799 4.527 0.001 0.000 0.342 480 F C 0.449 176.281 175.800 0.054 0.000 1.113 480 F CA -1.244 56.713 58.000 -0.071 0.000 1.059 480 F CB 1.119 39.971 39.000 -0.247 0.000 1.128 480 F HN 0.436 nan 8.300 nan 0.000 0.475 481 E N 1.818 122.190 120.200 0.286 0.000 2.820 481 E HA 0.157 4.508 4.350 0.001 0.000 0.251 481 E C 1.178 177.887 176.600 0.182 0.000 0.944 481 E CA 1.225 57.756 56.400 0.219 0.000 0.955 481 E CB 0.034 29.891 29.700 0.263 0.000 0.904 481 E HN 0.948 nan 8.360 nan 0.000 0.513 482 G N 4.071 112.937 108.800 0.109 0.000 2.176 482 G HA2 -0.292 3.669 3.960 0.001 0.000 0.253 482 G HA3 -0.292 3.669 3.960 0.001 0.000 0.253 482 G C 0.039 174.970 174.900 0.052 0.000 0.979 482 G CA 0.146 45.288 45.100 0.071 0.000 0.641 482 G HN 0.721 nan 8.290 nan 0.000 0.530 483 D N 1.403 121.842 120.400 0.065 0.000 2.412 483 D HA 0.287 4.927 4.640 0.001 0.000 0.257 483 D C 0.093 176.392 176.300 -0.003 0.000 1.217 483 D CA -1.303 52.719 54.000 0.037 0.000 0.897 483 D CB 1.222 42.069 40.800 0.079 0.000 1.132 483 D HN 0.212 nan 8.370 nan 0.000 0.493 484 P HA -0.103 nan 4.420 nan 0.000 0.222 484 P C 1.652 178.925 177.300 -0.046 0.000 1.147 484 P CA 0.672 63.751 63.100 -0.034 0.000 0.790 484 P CB 0.292 31.968 31.700 -0.039 0.000 0.780 485 L N -1.250 119.945 121.223 -0.046 0.000 2.291 485 L HA -0.063 4.277 4.340 0.001 0.000 0.214 485 L C 2.594 179.414 176.870 -0.084 0.000 1.120 485 L CA 0.576 55.388 54.840 -0.046 0.000 0.799 485 L CB -0.748 41.299 42.059 -0.021 0.000 0.925 485 L HN -0.133 nan 8.230 nan 0.000 0.446 486 I N 0.884 121.384 120.570 -0.117 0.000 2.091 486 I HA -0.274 3.897 4.170 0.001 0.000 0.240 486 I C -0.251 175.749 176.117 -0.196 0.000 1.046 486 I CA 1.809 62.977 61.300 -0.219 0.000 1.306 486 I CB -1.643 36.228 38.000 -0.215 0.000 1.018 486 I HN 0.261 nan 8.210 nan 0.000 0.404 487 P HA -0.121 nan 4.420 nan 0.000 0.230 487 P C 1.278 178.532 177.300 -0.076 0.000 1.158 487 P CA 1.536 64.576 63.100 -0.098 0.000 0.769 487 P CB -0.105 31.554 31.700 -0.069 0.000 0.807 488 M N -2.183 117.379 119.600 -0.064 0.000 2.428 488 M HA 0.124 4.605 4.480 0.001 0.000 0.239 488 M C 0.867 177.161 176.300 -0.010 0.000 1.121 488 M CA -0.069 55.215 55.300 -0.027 0.000 1.019 488 M CB -0.183 32.415 32.600 -0.005 0.000 1.485 488 M HN -0.131 nan 8.290 nan 0.000 0.484 489 C N 3.393 122.663 119.300 -0.051 0.000 2.499 489 C HA 0.273 4.734 4.460 0.001 0.000 0.386 489 C C -1.157 173.815 174.990 -0.030 0.000 1.293 489 C CA -1.355 57.646 59.018 -0.029 0.000 1.884 489 C CB 0.603 28.250 27.740 -0.155 0.000 2.509 489 C HN 0.243 nan 8.230 nan 0.000 0.566 490 P HA -0.051 nan 4.420 nan 0.000 0.218 490 P C 1.370 178.671 177.300 0.001 0.000 1.149 490 P CA 1.399 64.541 63.100 0.069 0.000 0.817 490 P CB 0.097 31.894 31.700 0.161 0.000 0.785 491 I N -1.310 119.187 120.570 -0.123 0.000 2.202 491 I HA -0.203 3.968 4.170 0.001 0.000 0.242 491 I C 2.199 178.208 176.117 -0.179 0.000 1.091 491 I CA 1.264 62.386 61.300 -0.297 0.000 1.368 491 I CB -0.823 36.840 38.000 -0.562 0.000 1.058 491 I HN -0.190 nan 8.210 nan 0.000 0.410 492 V N 1.040 120.822 119.914 -0.220 0.000 2.255 492 V HA -0.329 3.791 4.120 0.001 0.000 0.247 492 V C 2.225 178.229 176.094 -0.149 0.000 1.051 492 V CA 1.973 64.127 62.300 -0.243 0.000 1.018 492 V CB -0.731 30.849 31.823 -0.404 0.000 0.641 492 V HN 0.400 nan 8.190 nan 0.000 0.445 493 K N 0.958 121.291 120.400 -0.113 0.000 2.520 493 K HA -0.121 4.200 4.320 0.001 0.000 0.197 493 K C 2.102 178.683 176.600 -0.033 0.000 1.043 493 K CA 1.285 57.532 56.287 -0.067 0.000 0.944 493 K CB -0.321 32.151 32.500 -0.045 0.000 0.770 493 K HN 0.699 nan 8.250 nan 0.000 0.480 494 S N 0.745 116.434 115.700 -0.020 0.000 2.447 494 S HA -0.068 4.403 4.470 0.001 0.000 0.233 494 S C 0.910 175.507 174.600 -0.005 0.000 1.006 494 S CA 0.416 58.634 58.200 0.029 0.000 0.957 494 S CB -0.375 62.872 63.200 0.077 0.000 0.773 494 S HN 0.174 nan 8.310 nan 0.000 0.507 495 I N 2.163 122.699 120.570 -0.057 0.000 2.308 495 I HA 0.277 4.448 4.170 0.001 0.000 0.293 495 I C 1.503 177.551 176.117 -0.115 0.000 1.078 495 I CA -0.323 60.909 61.300 -0.113 0.000 1.292 495 I CB 0.961 38.851 38.000 -0.182 0.000 1.423 495 I HN 0.212 nan 8.210 nan 0.000 0.493 496 A N 5.547 128.314 122.820 -0.088 0.000 1.933 496 A HA -0.190 4.131 4.320 0.001 0.000 0.218 496 A C 1.135 178.667 177.584 -0.088 0.000 1.175 496 A CA 1.154 53.153 52.037 -0.064 0.000 0.628 496 A CB -0.415 18.571 19.000 -0.022 0.000 0.814 496 A HN 0.819 nan 8.150 nan 0.000 0.444 497 N N -0.425 118.187 118.700 -0.148 0.000 2.422 497 N HA 0.312 5.053 4.740 0.001 0.000 0.266 497 N C -2.240 173.145 175.510 -0.208 0.000 1.007 497 N CA -1.811 51.146 53.050 -0.154 0.000 0.941 497 N CB 1.502 39.892 38.487 -0.160 0.000 1.115 497 N HN -0.120 nan 8.380 nan 0.000 0.492 498 P HA -0.109 nan 4.420 nan 0.000 0.220 498 P C 0.212 177.446 177.300 -0.111 0.000 1.148 498 P CA 1.134 64.170 63.100 -0.108 0.000 0.803 498 P CB 0.288 31.953 31.700 -0.057 0.000 0.782 499 E N -0.479 119.664 120.200 -0.094 0.000 2.150 499 E HA -0.100 4.251 4.350 0.001 0.000 0.193 499 E C 2.100 178.620 176.600 -0.134 0.000 0.985 499 E CA 1.165 57.559 56.400 -0.009 0.000 0.814 499 E CB -0.558 29.249 29.700 0.177 0.000 0.752 499 E HN 0.158 nan 8.360 nan 0.000 0.466 500 A N 0.539 123.004 122.820 -0.591 0.000 1.930 500 A HA -0.117 4.204 4.320 0.001 0.000 0.217 500 A C 2.422 179.779 177.584 -0.377 0.000 1.175 500 A CA 0.954 52.431 52.037 -0.933 0.000 0.627 500 A CB -0.521 17.506 19.000 -1.622 0.000 0.815 500 A HN 0.126 nan 8.150 nan 0.000 0.443 501 V N 0.137 119.888 119.914 -0.271 0.000 2.332 501 V HA -0.289 3.832 4.120 0.001 0.000 0.248 501 V C 2.663 178.724 176.094 -0.054 0.000 1.055 501 V CA 2.019 64.231 62.300 -0.147 0.000 1.038 501 V CB -0.824 30.910 31.823 -0.147 0.000 0.651 501 V HN 0.535 nan 8.190 nan 0.000 0.450 502 Q N -0.195 119.582 119.800 -0.039 0.000 2.197 502 Q HA -0.254 4.087 4.340 0.001 0.000 0.207 502 Q C 2.255 178.293 176.000 0.063 0.000 0.984 502 Q CA 1.575 57.390 55.803 0.019 0.000 0.869 502 Q CB -0.337 28.418 28.738 0.027 0.000 0.906 502 Q HN 0.698 nan 8.270 nan 0.000 0.426 503 Q N -0.365 119.475 119.800 0.066 0.000 2.436 503 Q HA 0.002 4.342 4.340 0.001 0.000 0.209 503 Q C 1.560 177.658 176.000 0.163 0.000 0.965 503 Q CA 0.404 56.270 55.803 0.105 0.000 0.910 503 Q CB 0.231 29.051 28.738 0.136 0.000 0.980 503 Q HN 0.366 nan 8.270 nan 0.000 0.491 504 L N 0.258 121.579 121.223 0.164 0.000 2.607 504 L HA 0.225 4.566 4.340 0.001 0.000 0.228 504 L C 0.352 177.313 176.870 0.153 0.000 1.123 504 L CA -0.052 54.924 54.840 0.228 0.000 0.890 504 L CB 0.419 42.598 42.059 0.200 0.000 1.103 504 L HN 0.087 nan 8.230 nan 0.000 0.468 505 I N 0.610 121.267 120.570 0.145 0.000 2.321 505 I HA 0.315 4.486 4.170 0.001 0.000 0.291 505 I C 0.538 176.712 176.117 0.095 0.000 0.998 505 I CA -0.393 60.950 61.300 0.071 0.000 1.227 505 I CB 1.566 39.613 38.000 0.079 0.000 1.368 505 I HN -0.065 nan 8.210 nan 0.000 0.466 506 A N 7.675 130.468 122.820 -0.046 0.000 2.354 506 A HA 0.480 4.801 4.320 0.001 0.000 0.269 506 A C -0.203 177.529 177.584 0.246 0.000 1.109 506 A CA -0.568 51.525 52.037 0.095 0.000 0.800 506 A CB 0.397 19.288 19.000 -0.181 0.000 1.045 506 A HN 0.588 nan 8.150 nan 0.000 0.489 507 K N 2.096 122.639 120.400 0.240 0.000 2.185 507 K HA 0.326 4.647 4.320 0.001 0.000 0.269 507 K C -0.540 176.084 176.600 0.040 0.000 0.987 507 K CA -0.766 55.619 56.287 0.164 0.000 0.865 507 K CB 1.810 34.364 32.500 0.090 0.000 1.090 507 K HN 0.625 nan 8.250 nan 0.000 0.450 508 L N 2.297 123.447 121.223 -0.121 0.000 2.578 508 L HA -0.060 4.281 4.340 0.001 0.000 0.279 508 L C -0.151 176.571 176.870 -0.246 0.000 1.227 508 L CA 0.951 55.492 54.840 -0.499 0.000 0.900 508 L CB 0.089 41.941 42.059 -0.344 0.000 1.144 508 L HN 0.554 nan 8.230 nan 0.000 0.496 509 D N 5.026 125.268 120.400 -0.263 0.000 2.378 509 D HA 0.174 4.814 4.640 0.001 0.000 0.265 509 D C 0.771 177.012 176.300 -0.099 0.000 1.229 509 D CA -0.398 53.534 54.000 -0.114 0.000 0.914 509 D CB 0.710 41.478 40.800 -0.053 0.000 1.140 509 D HN 0.513 nan 8.370 nan 0.000 0.516 510 M N 1.229 120.778 119.600 -0.086 0.000 2.279 510 M HA -0.110 4.371 4.480 0.001 0.000 0.264 510 M C 1.280 177.557 176.300 -0.039 0.000 1.062 510 M CA 0.840 56.103 55.300 -0.061 0.000 1.099 510 M CB -0.669 31.901 32.600 -0.050 0.000 1.394 510 M HN 0.401 nan 8.290 nan 0.000 0.426 511 N N 0.537 119.216 118.700 -0.035 0.000 2.166 511 N HA -0.155 4.586 4.740 0.001 0.000 0.186 511 N C 1.163 176.657 175.510 -0.026 0.000 1.019 511 N CA 1.098 54.132 53.050 -0.027 0.000 0.856 511 N CB -0.433 38.040 38.487 -0.025 0.000 0.993 511 N HN 0.370 nan 8.380 nan 0.000 0.426 512 N N 0.463 119.147 118.700 -0.025 0.000 2.336 512 N HA 0.144 4.885 4.740 0.001 0.000 0.189 512 N C -0.315 175.192 175.510 -0.004 0.000 1.113 512 N CA -0.163 52.877 53.050 -0.017 0.000 0.858 512 N CB 0.225 38.704 38.487 -0.012 0.000 0.970 512 N HN 0.174 nan 8.380 nan 0.000 0.471 513 A N 0.176 122.990 122.820 -0.010 0.000 2.332 513 A HA 0.362 4.683 4.320 0.001 0.000 0.258 513 A C -0.071 177.516 177.584 0.004 0.000 1.087 513 A CA -0.308 51.730 52.037 0.001 0.000 0.802 513 A CB 0.206 19.199 19.000 -0.013 0.000 1.042 513 A HN 0.204 nan 8.150 nan 0.000 0.489 514 N N 1.755 120.463 118.700 0.013 0.000 2.457 514 N HA 0.399 5.140 4.740 0.001 0.000 0.250 514 N C -2.818 172.697 175.510 0.008 0.000 0.982 514 N CA -1.460 51.597 53.050 0.012 0.000 0.941 514 N CB 0.928 39.427 38.487 0.019 0.000 1.120 514 N HN 0.287 nan 8.380 nan 0.000 0.505 515 P HA -0.013 nan 4.420 nan 0.000 0.264 515 P C 0.476 177.778 177.300 0.004 0.000 1.179 515 P CA 0.153 63.254 63.100 0.001 0.000 0.763 515 P CB 0.399 32.098 31.700 -0.001 0.000 0.806 516 M N -0.554 119.048 119.600 0.003 0.000 2.811 516 M HA -0.257 4.224 4.480 0.001 0.000 0.183 516 M C 0.358 176.661 176.300 0.006 0.000 0.618 516 M CA 1.507 56.809 55.300 0.003 0.000 0.633 516 M CB -2.261 30.341 32.600 0.003 0.000 2.305 516 M HN 0.544 nan 8.290 nan 0.000 0.472 517 D N -0.563 119.843 120.400 0.010 0.000 3.018 517 D HA 0.230 4.871 4.640 0.001 0.000 0.198 517 D C 0.178 176.489 176.300 0.019 0.000 1.474 517 D CA 1.498 55.507 54.000 0.014 0.000 1.429 517 D CB 0.691 41.500 40.800 0.016 0.000 1.289 517 D HN 0.578 nan 8.370 nan 0.000 0.310 518 C N 0.590 119.905 119.300 0.026 0.000 3.239 518 C HA 0.803 5.264 4.460 0.001 0.000 0.317 518 C C -0.142 174.874 174.990 0.042 0.000 1.310 518 C CA -1.247 57.795 59.018 0.039 0.000 1.371 518 C CB 0.339 28.111 27.740 0.054 0.000 1.714 518 C HN 0.359 nan 8.230 nan 0.000 0.473 519 L N 1.698 122.957 121.223 0.059 0.000 2.448 519 L HA 0.784 5.125 4.340 0.001 0.000 0.258 519 L C 0.658 177.581 176.870 0.088 0.000 1.104 519 L CA -0.152 54.718 54.840 0.049 0.000 0.800 519 L CB 1.205 43.297 42.059 0.055 0.000 1.241 519 L HN 1.078 nan 8.230 nan 0.000 0.472 520 A N 0.322 123.159 122.820 0.027 0.000 2.435 520 A HA 0.732 5.053 4.320 0.001 0.000 0.304 520 A C -1.853 175.689 177.584 -0.071 0.000 1.064 520 A CA -0.329 51.750 52.037 0.070 0.000 0.727 520 A CB 1.174 20.200 19.000 0.044 0.000 1.284 520 A HN 0.490 nan 8.150 nan 0.000 0.415 521 Y N 0.075 120.457 120.300 0.137 0.000 2.462 521 Y HA 0.690 5.240 4.550 0.001 0.000 0.346 521 Y C 0.261 176.237 175.900 0.127 0.000 0.976 521 Y CA -0.437 57.751 58.100 0.146 0.000 1.044 521 Y CB 2.263 40.845 38.460 0.204 0.000 1.230 521 Y HN 0.794 nan 8.280 nan 0.000 0.455 522 R N 2.716 123.360 120.500 0.241 0.000 2.387 522 R HA 0.596 4.936 4.340 0.001 0.000 0.314 522 R C -2.292 174.176 176.300 0.280 0.000 0.958 522 R CA -0.529 55.685 56.100 0.190 0.000 0.846 522 R CB 0.585 30.948 30.300 0.106 0.000 1.147 522 R HN 0.545 nan 8.270 nan 0.000 0.447 523 F N 4.368 124.354 119.950 0.059 0.000 2.828 523 F HA 0.409 4.937 4.527 0.001 0.000 0.355 523 F C -1.342 174.505 175.800 0.079 0.000 1.200 523 F CA -0.961 57.053 58.000 0.023 0.000 1.062 523 F CB 1.186 40.146 39.000 -0.066 0.000 1.351 523 F HN 0.566 nan 8.300 nan 0.000 0.504 524 D N 5.990 126.210 120.400 -0.300 0.000 2.253 524 D HA 0.541 5.182 4.640 0.001 0.000 0.249 524 D C -0.236 175.742 176.300 -0.536 0.000 1.049 524 D CA 0.179 54.014 54.000 -0.275 0.000 0.929 524 D CB 2.254 42.979 40.800 -0.125 0.000 1.176 524 D HN 0.430 nan 8.370 nan 0.000 0.437 525 I N 0.644 121.021 120.570 -0.322 0.000 2.582 525 I HA 0.259 4.430 4.170 0.001 0.000 0.292 525 I C -0.752 175.283 176.117 -0.138 0.000 1.066 525 I CA -0.982 60.132 61.300 -0.311 0.000 1.053 525 I CB 2.392 40.233 38.000 -0.264 0.000 1.241 525 I HN -0.104 nan 8.210 nan 0.000 0.421 526 V N 6.666 126.523 119.914 -0.095 0.000 2.409 526 V HA 0.474 4.594 4.120 0.001 0.000 0.291 526 V C 0.029 176.124 176.094 0.002 0.000 1.020 526 V CA -0.458 61.817 62.300 -0.041 0.000 0.848 526 V CB 1.620 33.415 31.823 -0.046 0.000 0.990 526 V HN 0.474 nan 8.190 nan 0.000 0.430 527 L N 3.895 125.133 121.223 0.024 0.000 2.358 527 L HA 0.626 4.967 4.340 0.001 0.000 0.268 527 L C 0.664 177.580 176.870 0.078 0.000 1.032 527 L CA -1.073 53.802 54.840 0.058 0.000 0.805 527 L CB 1.068 43.165 42.059 0.063 0.000 1.253 527 L HN 0.516 nan 8.230 nan 0.000 0.452 528 R N 0.453 121.016 120.500 0.106 0.000 2.566 528 R HA 0.060 4.401 4.340 0.001 0.000 0.273 528 R C 0.315 176.751 176.300 0.227 0.000 0.981 528 R CA 0.085 56.273 56.100 0.148 0.000 1.091 528 R CB -0.081 30.332 30.300 0.187 0.000 0.924 528 R HN 0.816 nan 8.270 nan 0.000 0.411 529 G N 1.776 110.648 108.800 0.120 0.000 2.432 529 G HA2 -0.029 3.932 3.960 0.001 0.000 0.239 529 G HA3 -0.029 3.932 3.960 0.001 0.000 0.239 529 G C -0.586 174.525 174.900 0.352 0.000 1.291 529 G CA -0.335 44.881 45.100 0.193 0.000 0.863 529 G HN 0.559 nan 8.290 nan 0.000 0.560 530 Q N 0.521 120.495 119.800 0.290 0.000 2.293 530 Q HA 0.559 4.900 4.340 0.001 0.000 0.261 530 Q C 0.127 175.990 176.000 -0.229 0.000 0.960 530 Q CA -0.851 54.846 55.803 -0.177 0.000 0.882 530 Q CB 0.997 29.658 28.738 -0.128 0.000 1.275 530 Q HN 0.769 nan 8.270 nan 0.000 0.445 531 R N -0.022 120.261 120.500 -0.363 0.000 2.774 531 R HA 0.737 5.078 4.340 0.001 0.000 0.272 531 R C -1.248 174.857 176.300 -0.325 0.000 1.000 531 R CA -0.927 54.971 56.100 -0.338 0.000 0.906 531 R CB 0.708 30.834 30.300 -0.291 0.000 1.227 531 R HN 0.375 nan 8.270 nan 0.000 0.468 532 K N 0.541 120.778 120.400 -0.272 0.000 2.154 532 K HA 0.306 4.627 4.320 0.001 0.000 0.264 532 K C 0.310 176.745 176.600 -0.275 0.000 1.008 532 K CA -0.038 56.114 56.287 -0.225 0.000 0.937 532 K CB 0.365 32.765 32.500 -0.166 0.000 1.002 532 K HN 0.792 nan 8.250 nan 0.000 0.469 533 T N -0.337 114.083 114.554 -0.222 0.000 2.898 533 T HA 0.481 4.832 4.350 0.001 0.000 0.301 533 T C 0.042 174.630 174.700 -0.186 0.000 1.049 533 T CA 0.163 62.123 62.100 -0.233 0.000 1.095 533 T CB 0.109 68.902 68.868 -0.126 0.000 0.976 533 T HN 1.078 nan 8.240 nan 0.000 0.539 534 H N -0.959 118.071 119.070 -0.067 0.000 2.974 534 H HA 0.461 5.017 4.556 0.001 0.000 0.366 534 H C -0.279 175.046 175.328 -0.005 0.000 1.155 534 H CA -2.505 53.452 56.048 -0.151 0.000 1.186 534 H CB -0.219 29.491 29.762 -0.087 0.000 1.799 534 H HN 0.563 nan 8.280 nan 0.000 0.541 535 F N -0.849 119.191 119.950 0.150 0.000 3.081 535 F HA -0.291 4.237 4.527 0.001 0.000 0.270 535 F C 0.841 176.686 175.800 0.074 0.000 0.934 535 F CA 1.368 59.414 58.000 0.078 0.000 0.907 535 F CB -1.518 37.503 39.000 0.035 0.000 0.920 535 F HN 0.698 nan 8.300 nan 0.000 0.667 536 E N 0.000 120.296 120.200 0.160 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.465 56.400 0.109 0.000 0.976 536 E CB 0.000 29.730 29.700 0.049 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440