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 3pcm_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 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.501 122.319 122.820 0.001 0.000 2.448 302 A HA 0.561 4.882 4.320 0.003 0.000 0.239 302 A C 0.375 177.965 177.584 0.010 0.000 1.080 302 A CA 1.033 53.074 52.037 0.007 0.000 0.779 302 A CB -0.470 18.534 19.000 0.007 0.000 1.026 302 A HN 0.994 nan 8.150 nan 0.000 0.499 303 Q N 0.027 119.837 119.800 0.016 0.000 2.423 303 Q HA 0.518 4.859 4.340 0.003 0.000 0.278 303 Q C -0.923 175.090 176.000 0.022 0.000 1.097 303 Q CA -0.245 55.566 55.803 0.013 0.000 0.809 303 Q CB 1.262 30.003 28.738 0.005 0.000 1.391 303 Q HN 0.868 nan 8.270 nan 0.000 0.428 304 D N 0.500 120.910 120.400 0.017 0.000 2.508 304 D HA 0.127 4.768 4.640 0.003 0.000 0.224 304 D C 0.393 176.693 176.300 -0.000 0.000 1.171 304 D CA 0.247 54.260 54.000 0.022 0.000 1.006 304 D CB 0.129 40.941 40.800 0.021 0.000 1.073 304 D HN 0.625 nan 8.370 nan 0.000 0.513 305 N N 0.143 118.839 118.700 -0.008 0.000 2.460 305 N HA 0.006 4.747 4.740 0.003 0.000 0.193 305 N C -0.044 175.418 175.510 -0.081 0.000 1.080 305 N CA -0.171 52.854 53.050 -0.041 0.000 0.869 305 N CB 0.169 38.634 38.487 -0.037 0.000 1.201 305 N HN 0.080 nan 8.380 nan 0.000 0.457 306 S N -0.133 115.512 115.700 -0.092 0.000 2.730 306 S HA 0.618 5.090 4.470 0.003 0.000 0.284 306 S C -0.260 174.211 174.600 -0.215 0.000 1.153 306 S CA -0.879 57.183 58.200 -0.230 0.000 0.995 306 S CB 1.510 64.475 63.200 -0.392 0.000 1.058 306 S HN 0.077 nan 8.310 nan 0.000 0.552 307 R N -0.185 120.095 120.500 -0.368 0.000 2.651 307 R HA 0.520 4.862 4.340 0.003 0.000 0.278 307 R C -1.867 174.196 176.300 -0.395 0.000 1.010 307 R CA -0.445 55.535 56.100 -0.200 0.000 0.896 307 R CB 1.286 31.502 30.300 -0.139 0.000 1.211 307 R HN 0.607 nan 8.270 nan 0.000 0.456 308 F N 0.285 120.252 119.950 0.028 0.000 2.492 308 F HA 0.388 4.916 4.527 0.002 0.000 0.327 308 F C 0.728 176.552 175.800 0.040 0.000 1.079 308 F CA -0.987 57.040 58.000 0.045 0.000 0.967 308 F CB 1.396 40.420 39.000 0.039 0.000 1.169 308 F HN 0.011 nan 8.300 nan 0.000 0.472 309 V N 4.495 124.522 119.914 0.189 0.000 2.673 309 V HA -0.051 4.070 4.120 0.003 0.000 0.303 309 V C 0.602 176.761 176.094 0.109 0.000 1.046 309 V CA -0.381 61.976 62.300 0.095 0.000 1.126 309 V CB -0.064 31.760 31.823 0.002 0.000 0.934 309 V HN 0.346 nan 8.190 nan 0.000 0.487 310 I N 5.023 125.641 120.570 0.080 0.000 2.815 310 I HA 0.067 4.238 4.170 0.003 0.000 0.291 310 I C 1.101 177.265 176.117 0.078 0.000 1.209 310 I CA 0.472 61.819 61.300 0.079 0.000 1.431 310 I CB -0.215 37.822 38.000 0.062 0.000 1.351 310 I HN 0.642 nan 8.210 nan 0.000 0.585 311 R N 3.235 123.794 120.500 0.098 0.000 2.594 311 R HA 0.067 4.408 4.340 0.003 0.000 0.272 311 R C -0.223 176.168 176.300 0.151 0.000 1.074 311 R CA -0.446 55.743 56.100 0.148 0.000 1.105 311 R CB 0.436 30.830 30.300 0.156 0.000 1.008 311 R HN 0.461 nan 8.270 nan 0.000 0.472 312 D N 1.905 122.420 120.400 0.190 0.000 2.443 312 D HA 0.085 4.727 4.640 0.003 0.000 0.221 312 D C 0.293 176.769 176.300 0.294 0.000 1.097 312 D CA -0.265 53.836 54.000 0.168 0.000 0.865 312 D CB 0.683 41.532 40.800 0.082 0.000 1.034 312 D HN 0.335 nan 8.370 nan 0.000 0.511 313 R N 2.583 123.220 120.500 0.227 0.000 2.328 313 R HA 0.117 4.459 4.340 0.003 0.000 0.200 313 R C 0.772 177.185 176.300 0.188 0.000 0.983 313 R CA 0.129 56.363 56.100 0.223 0.000 1.062 313 R CB 0.266 30.649 30.300 0.137 0.000 0.956 313 R HN 0.321 nan 8.270 nan 0.000 0.479 314 N N -0.665 118.148 118.700 0.188 0.000 2.220 314 N HA -0.063 4.679 4.740 0.003 0.000 0.195 314 N C 0.704 176.330 175.510 0.193 0.000 1.123 314 N CA 0.240 53.382 53.050 0.153 0.000 0.874 314 N CB 0.329 38.889 38.487 0.122 0.000 0.995 314 N HN 0.395 nan 8.380 nan 0.000 0.498 315 W N 1.772 123.071 121.300 -0.002 0.000 2.526 315 W HA 0.035 4.695 4.660 0.001 0.000 0.294 315 W C 0.381 176.842 176.519 -0.098 0.000 1.181 315 W CA 0.688 57.981 57.345 -0.087 0.000 1.373 315 W CB -0.116 29.245 29.460 -0.166 0.000 1.112 315 W HN -0.025 nan 8.180 nan 0.000 0.545 316 H N 1.513 120.653 119.070 0.117 0.000 2.671 316 H HA 0.110 4.668 4.556 0.003 0.000 0.372 316 H C -1.756 173.567 175.328 -0.008 0.000 1.227 316 H CA -0.854 55.207 56.048 0.022 0.000 1.426 316 H CB -0.086 29.728 29.762 0.087 0.000 1.480 316 H HN -0.106 nan 8.280 nan 0.000 0.611 317 P HA 0.021 nan 4.420 nan 0.000 0.272 317 P C 0.014 177.371 177.300 0.095 0.000 1.223 317 P CA -0.332 62.811 63.100 0.072 0.000 0.784 317 P CB 1.198 32.940 31.700 0.070 0.000 0.923 318 K N 1.055 121.499 120.400 0.075 0.000 2.102 318 K HA 0.310 4.632 4.320 0.003 0.000 0.244 318 K C 1.519 178.160 176.600 0.068 0.000 1.021 318 K CA -0.383 55.946 56.287 0.069 0.000 0.913 318 K CB 0.322 32.856 32.500 0.056 0.000 1.062 318 K HN 0.436 nan 8.250 nan 0.000 0.485 319 A N 1.045 123.896 122.820 0.052 0.000 1.855 319 A HA -0.108 4.213 4.320 0.003 0.000 0.215 319 A C 0.810 178.417 177.584 0.037 0.000 1.191 319 A CA 1.123 53.185 52.037 0.042 0.000 0.613 319 A CB -0.242 18.775 19.000 0.027 0.000 0.829 319 A HN 0.437 nan 8.150 nan 0.000 0.442 320 L N 1.679 122.921 121.223 0.031 0.000 2.255 320 L HA 0.494 4.835 4.340 0.003 0.000 0.289 320 L C -0.193 176.701 176.870 0.039 0.000 1.046 320 L CA 0.622 55.475 54.840 0.022 0.000 0.816 320 L CB 0.978 43.044 42.059 0.012 0.000 1.197 320 L HN 0.243 nan 8.230 nan 0.000 0.427 321 T N 2.651 117.237 114.554 0.054 0.000 3.141 321 T HA 0.411 4.762 4.350 0.003 0.000 0.377 321 T C -1.996 172.755 174.700 0.085 0.000 1.258 321 T CA -1.510 60.640 62.100 0.083 0.000 1.263 321 T CB 0.944 69.892 68.868 0.133 0.000 1.066 321 T HN 0.394 nan 8.240 nan 0.000 0.546 322 P HA -0.171 nan 4.420 nan 0.000 0.218 322 P C 1.126 178.457 177.300 0.051 0.000 1.150 322 P CA 1.220 64.338 63.100 0.031 0.000 0.841 322 P CB 0.133 31.843 31.700 0.016 0.000 0.784 323 D N -2.533 117.917 120.400 0.083 0.000 2.219 323 D HA -0.146 4.495 4.640 0.003 0.000 0.205 323 D C 0.604 177.006 176.300 0.170 0.000 0.970 323 D CA 0.850 54.904 54.000 0.090 0.000 0.851 323 D CB -0.434 40.413 40.800 0.078 0.000 0.943 323 D HN 0.243 nan 8.370 nan 0.000 0.488 324 Y N 2.798 123.137 120.300 0.065 0.000 2.821 324 Y HA 0.157 4.709 4.550 0.003 0.000 0.331 324 Y C 1.123 177.073 175.900 0.084 0.000 1.251 324 Y CA -1.120 57.060 58.100 0.134 0.000 1.494 324 Y CB -0.521 38.032 38.460 0.155 0.000 1.493 324 Y HN -0.245 nan 8.280 nan 0.000 0.496 325 K N 0.917 121.349 120.400 0.054 0.000 2.097 325 K HA -0.253 4.068 4.320 0.003 0.000 0.214 325 K C 1.598 178.097 176.600 -0.169 0.000 1.052 325 K CA 2.485 58.733 56.287 -0.064 0.000 0.932 325 K CB -0.193 32.275 32.500 -0.052 0.000 0.716 325 K HN 0.501 nan 8.250 nan 0.000 0.455 326 T N 0.777 115.155 114.554 -0.292 0.000 2.881 326 T HA -0.134 4.218 4.350 0.003 0.000 0.270 326 T C 2.041 176.534 174.700 -0.345 0.000 1.068 326 T CA 1.562 63.483 62.100 -0.299 0.000 1.131 326 T CB -0.291 68.430 68.868 -0.245 0.000 0.871 326 T HN 0.443 nan 8.240 nan 0.000 0.479 327 S N 1.272 116.661 115.700 -0.518 0.000 2.469 327 S HA -0.020 4.451 4.470 0.003 0.000 0.238 327 S C 1.970 176.485 174.600 -0.142 0.000 0.998 327 S CA 0.398 58.421 58.200 -0.296 0.000 0.957 327 S CB -0.832 62.221 63.200 -0.246 0.000 0.764 327 S HN 0.517 nan 8.310 nan 0.000 0.514 328 I N 1.930 122.423 120.570 -0.127 0.000 2.099 328 I HA -0.187 3.985 4.170 0.003 0.000 0.239 328 I C 2.950 179.034 176.117 -0.056 0.000 1.066 328 I CA 1.643 62.900 61.300 -0.071 0.000 1.324 328 I CB -0.601 37.364 38.000 -0.057 0.000 1.037 328 I HN 0.491 nan 8.210 nan 0.000 0.401 329 A N 0.063 122.846 122.820 -0.062 0.000 2.178 329 A HA 0.057 4.379 4.320 0.003 0.000 0.211 329 A C 1.819 179.378 177.584 -0.042 0.000 1.157 329 A CA 0.350 52.361 52.037 -0.045 0.000 0.780 329 A CB -0.209 18.767 19.000 -0.039 0.000 0.828 329 A HN 0.336 nan 8.150 nan 0.000 0.476 330 R N 0.617 121.083 120.500 -0.056 0.000 2.609 330 R HA 0.177 4.518 4.340 0.003 0.000 0.326 330 R C -0.603 175.678 176.300 -0.032 0.000 1.090 330 R CA 0.393 56.467 56.100 -0.044 0.000 1.072 330 R CB 0.315 30.583 30.300 -0.053 0.000 1.330 330 R HN 0.468 nan 8.270 nan 0.000 0.572 331 S N 0.060 115.744 115.700 -0.026 0.000 2.521 331 S HA 0.570 5.041 4.470 0.003 0.000 0.295 331 S C -2.553 172.044 174.600 -0.006 0.000 1.098 331 S CA -1.736 56.457 58.200 -0.011 0.000 0.999 331 S CB 2.138 65.332 63.200 -0.010 0.000 1.034 331 S HN -0.099 nan 8.310 nan 0.000 0.483 332 P HA 0.360 nan 4.420 nan 0.000 0.269 332 P C 0.217 177.519 177.300 0.003 0.000 1.215 332 P CA -0.592 62.509 63.100 0.001 0.000 0.780 332 P CB 0.587 32.290 31.700 0.004 0.000 0.898 333 R N -0.099 120.402 120.500 0.003 0.000 2.254 333 R HA 0.127 4.468 4.340 0.003 0.000 0.193 333 R C 0.557 176.861 176.300 0.006 0.000 0.929 333 R CA 0.397 56.499 56.100 0.004 0.000 1.038 333 R CB 0.138 30.439 30.300 0.001 0.000 1.009 333 R HN 0.559 nan 8.270 nan 0.000 0.512 334 Q N 0.429 120.233 119.800 0.006 0.000 2.260 334 Q HA 0.426 4.768 4.340 0.003 0.000 0.238 334 Q C -0.298 175.708 176.000 0.011 0.000 0.948 334 Q CA -0.330 55.478 55.803 0.008 0.000 0.895 334 Q CB 1.264 30.007 28.738 0.007 0.000 1.218 334 Q HN 0.082 nan 8.270 nan 0.000 0.470 335 A N 1.866 124.694 122.820 0.012 0.000 2.386 335 A HA 0.345 4.667 4.320 0.003 0.000 0.248 335 A C 0.020 177.613 177.584 0.015 0.000 1.082 335 A CA -0.416 51.630 52.037 0.015 0.000 0.789 335 A CB 0.128 19.138 19.000 0.017 0.000 1.025 335 A HN 0.685 nan 8.150 nan 0.000 0.490 336 L N 1.202 122.436 121.223 0.017 0.000 2.461 336 L HA 0.186 4.528 4.340 0.003 0.000 0.272 336 L C -0.246 176.634 176.870 0.017 0.000 1.197 336 L CA -0.387 54.463 54.840 0.016 0.000 0.836 336 L CB 0.771 42.841 42.059 0.018 0.000 1.105 336 L HN 0.412 nan 8.230 nan 0.000 0.477 337 V N 2.154 122.077 119.914 0.015 0.000 2.364 337 V HA 0.139 4.260 4.120 0.003 0.000 0.272 337 V C 0.334 176.439 176.094 0.018 0.000 1.036 337 V CA -0.377 61.933 62.300 0.016 0.000 0.880 337 V CB 1.189 33.021 31.823 0.014 0.000 0.991 337 V HN 0.784 nan 8.190 nan 0.000 0.460 338 S N 6.509 122.221 115.700 0.021 0.000 2.565 338 S HA 0.640 5.112 4.470 0.003 0.000 0.276 338 S C -0.106 174.509 174.600 0.024 0.000 1.326 338 S CA -0.278 57.937 58.200 0.025 0.000 1.045 338 S CB 0.509 63.726 63.200 0.028 0.000 0.918 338 S HN 0.715 nan 8.310 nan 0.000 0.505 339 I N 0.042 120.628 120.570 0.026 0.000 2.769 339 I HA 0.658 4.830 4.170 0.003 0.000 0.298 339 I C -2.613 173.523 176.117 0.032 0.000 1.128 339 I CA -2.587 58.729 61.300 0.026 0.000 1.031 339 I CB 1.671 39.684 38.000 0.022 0.000 1.235 339 I HN 0.354 nan 8.210 nan 0.000 0.423 340 P HA 0.209 nan 4.420 nan 0.000 0.272 340 P C -1.151 176.174 177.300 0.041 0.000 1.230 340 P CA -0.151 62.971 63.100 0.037 0.000 0.788 340 P CB 0.672 32.391 31.700 0.033 0.000 0.949 341 Q N 0.400 120.231 119.800 0.052 0.000 2.327 341 Q HA 0.405 4.747 4.340 0.003 0.000 0.254 341 Q C 0.376 176.407 176.000 0.053 0.000 0.952 341 Q CA -0.133 55.709 55.803 0.065 0.000 0.884 341 Q CB 0.905 29.704 28.738 0.102 0.000 1.224 341 Q HN 0.639 nan 8.270 nan 0.000 0.422 342 S N 1.010 116.741 115.700 0.050 0.000 2.806 342 S HA 0.396 4.868 4.470 0.003 0.000 0.306 342 S C 0.664 175.292 174.600 0.046 0.000 1.167 342 S CA -0.918 57.306 58.200 0.040 0.000 0.847 342 S CB 0.504 63.721 63.200 0.029 0.000 1.216 342 S HN 0.742 nan 8.310 nan 0.000 0.532 343 I N 1.203 121.794 120.570 0.036 0.000 2.335 343 I HA -0.167 4.005 4.170 0.003 0.000 0.251 343 I C 2.107 178.243 176.117 0.032 0.000 1.129 343 I CA 1.341 62.663 61.300 0.036 0.000 1.402 343 I CB -0.441 37.573 38.000 0.023 0.000 1.069 343 I HN 0.767 nan 8.210 nan 0.000 0.424 344 S N 0.667 116.382 115.700 0.024 0.000 2.370 344 S HA -0.227 4.245 4.470 0.003 0.000 0.226 344 S C 1.619 176.227 174.600 0.014 0.000 1.033 344 S CA 1.820 60.029 58.200 0.016 0.000 1.011 344 S CB -0.117 63.091 63.200 0.013 0.000 0.852 344 S HN 0.523 nan 8.310 nan 0.000 0.457 345 E N 0.004 120.218 120.200 0.023 0.000 2.276 345 E HA 0.029 4.380 4.350 0.003 0.000 0.193 345 E C 2.048 178.658 176.600 0.017 0.000 0.983 345 E CA 0.988 57.395 56.400 0.013 0.000 0.861 345 E CB -0.154 29.560 29.700 0.022 0.000 0.817 345 E HN 0.616 nan 8.360 nan 0.000 0.485 346 T N -1.667 112.939 114.554 0.087 0.000 3.129 346 T HA 0.063 4.415 4.350 0.003 0.000 0.251 346 T C 0.825 175.621 174.700 0.159 0.000 1.117 346 T CA 0.276 62.501 62.100 0.208 0.000 1.034 346 T CB -0.387 68.650 68.868 0.281 0.000 0.968 346 T HN 0.125 nan 8.240 nan 0.000 0.526 347 T N -1.920 112.670 114.554 0.061 0.000 2.942 347 T HA 0.802 5.154 4.350 0.003 0.000 0.289 347 T C -0.023 174.673 174.700 -0.006 0.000 1.044 347 T CA -0.468 61.655 62.100 0.039 0.000 1.023 347 T CB 1.965 70.848 68.868 0.025 0.000 1.123 347 T HN 0.494 nan 8.240 nan 0.000 0.512 348 G N 0.554 109.343 108.800 -0.017 0.000 2.559 348 G HA2 0.664 4.626 3.960 0.003 0.000 0.291 348 G HA3 0.664 4.626 3.960 0.003 0.000 0.291 348 G C -3.125 171.721 174.900 -0.091 0.000 1.424 348 G CA -1.163 43.912 45.100 -0.042 0.000 0.786 348 G HN 0.792 nan 8.290 nan 0.000 0.485 349 P HA 0.261 nan 4.420 nan 0.000 0.274 349 P C -1.090 175.920 177.300 -0.482 0.000 1.231 349 P CA -0.469 62.393 63.100 -0.396 0.000 0.790 349 P CB 1.240 32.532 31.700 -0.681 0.000 0.951 350 N N 1.625 120.036 118.700 -0.482 0.000 2.407 350 N HA 0.205 4.947 4.740 0.003 0.000 0.277 350 N C -0.768 174.512 175.510 -0.383 0.000 0.995 350 N CA -0.491 52.382 53.050 -0.296 0.000 0.903 350 N CB 0.557 38.976 38.487 -0.114 0.000 1.218 350 N HN 0.163 nan 8.380 nan 0.000 0.487 351 F N 1.468 121.443 119.950 0.042 0.000 2.668 351 F HA 0.248 4.776 4.527 0.002 0.000 0.297 351 F C 2.024 177.860 175.800 0.059 0.000 1.124 351 F CA -0.373 57.664 58.000 0.061 0.000 1.353 351 F CB 0.234 39.299 39.000 0.107 0.000 0.992 351 F HN 0.399 nan 8.300 nan 0.000 0.524 352 S N -0.537 115.180 115.700 0.028 0.000 2.374 352 S HA -0.253 4.218 4.470 0.003 0.000 0.227 352 S C 1.171 175.630 174.600 -0.236 0.000 1.037 352 S CA 1.624 59.725 58.200 -0.166 0.000 1.024 352 S CB -0.488 62.454 63.200 -0.430 0.000 0.861 352 S HN 0.584 nan 8.310 nan 0.000 0.456 353 H N -0.361 118.789 119.070 0.134 0.000 2.537 353 H HA 0.383 4.941 4.556 0.003 0.000 0.295 353 H C -0.227 175.146 175.328 0.076 0.000 1.054 353 H CA -0.543 55.562 56.048 0.096 0.000 1.156 353 H CB -0.006 29.785 29.762 0.049 0.000 1.468 353 H HN 0.145 nan 8.280 nan 0.000 0.551 354 L N 1.254 122.557 121.223 0.134 0.000 2.349 354 L HA 0.343 4.684 4.340 0.003 0.000 0.275 354 L C 0.858 177.617 176.870 -0.185 0.000 1.115 354 L CA -0.268 54.520 54.840 -0.086 0.000 0.820 354 L CB 0.844 42.772 42.059 -0.219 0.000 1.135 354 L HN 0.197 nan 8.230 nan 0.000 0.445 355 G N 4.927 113.626 108.800 -0.169 0.000 2.519 355 G HA2 0.251 4.213 3.960 0.003 0.000 0.306 355 G HA3 0.251 4.213 3.960 0.003 0.000 0.306 355 G C -0.599 174.207 174.900 -0.157 0.000 0.965 355 G CA -0.325 44.728 45.100 -0.078 0.000 1.291 355 G HN 0.444 nan 8.290 nan 0.000 0.450 356 F N 1.930 121.901 119.950 0.034 0.000 2.438 356 F HA 0.412 4.941 4.527 0.003 0.000 0.356 356 F C 1.409 177.222 175.800 0.022 0.000 1.099 356 F CA -0.218 57.800 58.000 0.030 0.000 1.185 356 F CB 1.347 40.361 39.000 0.023 0.000 1.115 356 F HN 0.501 nan 8.300 nan 0.000 0.526 357 G N 1.399 110.319 108.800 0.201 0.000 2.614 357 G HA2 0.302 4.264 3.960 0.003 0.000 0.239 357 G HA3 0.302 4.264 3.960 0.003 0.000 0.239 357 G C 0.839 175.808 174.900 0.114 0.000 1.240 357 G CA -0.064 45.105 45.100 0.114 0.000 0.842 357 G HN 0.918 nan 8.290 nan 0.000 0.584 358 A N 0.216 123.022 122.820 -0.023 0.000 1.969 358 A HA -0.025 4.297 4.320 0.003 0.000 0.218 358 A C 1.527 179.086 177.584 -0.041 0.000 1.169 358 A CA 1.237 53.201 52.037 -0.122 0.000 0.635 358 A CB -0.229 18.573 19.000 -0.329 0.000 0.810 358 A HN 0.639 nan 8.150 nan 0.000 0.445 359 H N -0.808 118.377 119.070 0.192 0.000 2.469 359 H HA 0.164 4.722 4.556 0.003 0.000 0.286 359 H C 0.228 175.677 175.328 0.202 0.000 1.106 359 H CA -0.332 55.813 56.048 0.162 0.000 1.055 359 H CB 0.018 29.825 29.762 0.075 0.000 1.618 359 H HN 0.380 nan 8.280 nan 0.000 0.559 360 D N 0.299 120.943 120.400 0.407 0.000 2.158 360 D HA -0.154 4.487 4.640 0.003 0.000 0.197 360 D C 1.661 178.217 176.300 0.426 0.000 0.995 360 D CA 1.391 55.618 54.000 0.378 0.000 0.846 360 D CB -0.041 41.003 40.800 0.407 0.000 0.941 360 D HN 0.769 nan 8.370 nan 0.000 0.456 361 H N -2.692 116.524 119.070 0.242 0.000 2.520 361 H HA 0.299 4.857 4.556 0.002 0.000 0.284 361 H C -0.438 175.093 175.328 0.338 0.000 1.037 361 H CA -0.464 55.778 56.048 0.324 0.000 1.168 361 H CB 0.345 30.094 29.762 -0.021 0.000 1.497 361 H HN -0.205 nan 8.280 nan 0.000 0.547 362 D N 1.182 121.444 120.400 -0.230 0.000 2.438 362 D HA 0.083 4.724 4.640 0.003 0.000 0.257 362 D C 0.439 176.738 176.300 -0.003 0.000 1.148 362 D CA -0.615 53.266 54.000 -0.199 0.000 0.902 362 D CB 1.008 41.587 40.800 -0.368 0.000 1.062 362 D HN 0.219 nan 8.370 nan 0.000 0.518 363 L N 2.922 124.192 121.223 0.078 0.000 2.456 363 L HA -0.027 4.315 4.340 0.003 0.000 0.224 363 L C 1.997 178.963 176.870 0.158 0.000 1.148 363 L CA 0.629 55.522 54.840 0.089 0.000 0.825 363 L CB -0.232 41.895 42.059 0.113 0.000 0.937 363 L HN 0.428 nan 8.230 nan 0.000 0.450 364 L N -1.516 119.780 121.223 0.123 0.000 2.313 364 L HA -0.037 4.304 4.340 0.003 0.000 0.214 364 L C 1.767 178.670 176.870 0.054 0.000 1.119 364 L CA 1.516 56.423 54.840 0.113 0.000 0.809 364 L CB -0.121 41.974 42.059 0.059 0.000 0.933 364 L HN 0.202 nan 8.230 nan 0.000 0.449 365 L N -1.404 119.807 121.223 -0.020 0.000 2.803 365 L HA 0.169 4.511 4.340 0.003 0.000 0.246 365 L C 1.338 178.208 176.870 0.000 0.000 1.100 365 L CA 0.107 54.897 54.840 -0.084 0.000 0.919 365 L CB -0.260 41.572 42.059 -0.379 0.000 1.285 365 L HN 0.254 nan 8.230 nan 0.000 0.522 366 N N 0.729 119.467 118.700 0.063 0.000 2.575 366 N HA -0.109 4.633 4.740 0.003 0.000 0.192 366 N C 0.136 175.738 175.510 0.153 0.000 1.200 366 N CA 0.304 53.436 53.050 0.136 0.000 0.897 366 N CB -0.095 38.486 38.487 0.156 0.000 0.990 366 N HN 0.243 nan 8.380 nan 0.000 0.449 372 L N 1.239 122.495 121.223 0.055 0.000 2.334 372 L HA 0.702 5.043 4.340 0.003 0.000 0.276 372 L C -1.998 174.909 176.870 0.061 0.000 1.014 372 L CA -2.211 52.662 54.840 0.055 0.000 0.815 372 L CB 1.552 43.628 42.059 0.029 0.000 1.268 372 L HN 0.310 nan 8.230 nan 0.000 0.428 373 P HA 0.221 nan 4.420 nan 0.000 0.269 373 P C -0.659 176.617 177.300 -0.039 0.000 1.215 373 P CA 0.017 63.142 63.100 0.040 0.000 0.780 373 P CB 0.463 32.193 31.700 0.051 0.000 0.898 374 I N 1.280 121.805 120.570 -0.075 0.000 2.365 374 I HA 0.622 4.793 4.170 0.003 0.000 0.291 374 I C 1.010 177.039 176.117 -0.146 0.000 1.004 374 I CA 0.673 61.924 61.300 -0.083 0.000 1.311 374 I CB 0.724 38.689 38.000 -0.058 0.000 1.401 374 I HN 0.594 nan 8.210 nan 0.000 0.491 375 G N 4.604 113.329 108.800 -0.124 0.000 2.369 375 G HA2 0.016 3.977 3.960 0.003 0.000 0.295 375 G HA3 0.016 3.977 3.960 0.003 0.000 0.295 375 G C -1.449 173.380 174.900 -0.119 0.000 1.298 375 G CA -0.996 44.013 45.100 -0.153 0.000 0.940 375 G HN 0.521 nan 8.290 nan 0.000 0.536 376 E N 0.739 120.862 120.200 -0.128 0.000 2.129 376 E HA 0.350 4.702 4.350 0.003 0.000 0.283 376 E C 0.260 176.820 176.600 -0.067 0.000 1.080 376 E CA -0.178 56.170 56.400 -0.088 0.000 0.867 376 E CB 0.780 30.422 29.700 -0.098 0.000 1.056 376 E HN 0.372 nan 8.360 nan 0.000 0.404 377 R N 3.425 123.908 120.500 -0.029 0.000 2.316 377 R HA 0.334 4.675 4.340 0.003 0.000 0.314 377 R C 0.164 176.491 176.300 0.045 0.000 1.069 377 R CA 0.080 56.182 56.100 0.004 0.000 0.959 377 R CB -0.030 30.276 30.300 0.009 0.000 0.987 377 R HN 0.525 nan 8.270 nan 0.000 0.446 378 I N -1.132 119.488 120.570 0.084 0.000 3.095 378 I HA 0.560 4.731 4.170 0.003 0.000 0.310 378 I C -0.849 175.378 176.117 0.183 0.000 1.196 378 I CA -1.360 60.035 61.300 0.159 0.000 0.985 378 I CB 1.966 40.114 38.000 0.246 0.000 1.250 378 I HN 0.346 nan 8.210 nan 0.000 0.446 379 I N 3.323 124.019 120.570 0.210 0.000 2.404 379 I HA 0.485 4.657 4.170 0.003 0.000 0.293 379 I C -0.756 175.543 176.117 0.304 0.000 0.992 379 I CA -0.970 60.463 61.300 0.222 0.000 1.149 379 I CB 2.062 40.151 38.000 0.149 0.000 1.315 379 I HN 0.308 nan 8.210 nan 0.000 0.446 380 V N 5.875 126.012 119.914 0.372 0.000 2.357 380 V HA 0.838 4.960 4.120 0.003 0.000 0.284 380 V C 0.047 176.388 176.094 0.411 0.000 1.018 380 V CA -0.342 62.230 62.300 0.454 0.000 0.841 380 V CB 0.992 33.140 31.823 0.542 0.000 0.991 380 V HN 0.840 nan 8.190 nan 0.000 0.437 381 A N 3.509 126.444 122.820 0.192 0.000 2.566 381 A HA 1.086 5.408 4.320 0.003 0.000 0.292 381 A C -0.062 177.325 177.584 -0.327 0.000 1.112 381 A CA -0.104 51.809 52.037 -0.206 0.000 0.707 381 A CB 2.226 21.180 19.000 -0.077 0.000 1.302 381 A HN 1.556 nan 8.150 nan 0.000 0.409 382 G N -0.466 107.940 108.800 -0.657 0.000 2.321 382 G HA2 0.532 4.493 3.960 0.003 0.000 0.296 382 G HA3 0.532 4.493 3.960 0.003 0.000 0.296 382 G C -1.579 173.218 174.900 -0.172 0.000 1.287 382 G CA -0.592 44.358 45.100 -0.250 0.000 0.846 382 G HN 0.800 nan 8.290 nan 0.000 0.508 383 R N -1.006 119.455 120.500 -0.065 0.000 2.795 383 R HA 0.695 5.036 4.340 0.003 0.000 0.275 383 R C -1.350 174.909 176.300 -0.069 0.000 0.981 383 R CA -0.644 55.314 56.100 -0.236 0.000 0.917 383 R CB 2.366 32.292 30.300 -0.622 0.000 1.202 383 R HN 0.424 nan 8.270 nan 0.000 0.469 384 V N 4.736 124.617 119.914 -0.055 0.000 2.357 384 V HA 0.379 4.501 4.120 0.003 0.000 0.284 384 V C 0.075 176.134 176.094 -0.058 0.000 1.018 384 V CA -0.568 61.720 62.300 -0.020 0.000 0.841 384 V CB 1.091 32.941 31.823 0.046 0.000 0.991 384 V HN 0.583 nan 8.190 nan 0.000 0.437 385 V N 1.567 121.448 119.914 -0.054 0.000 3.113 385 V HA 0.857 4.978 4.120 0.003 0.000 0.316 385 V C -0.492 175.601 176.094 -0.001 0.000 1.125 385 V CA -0.785 61.494 62.300 -0.034 0.000 1.026 385 V CB 2.254 34.046 31.823 -0.050 0.000 1.080 385 V HN 0.760 nan 8.190 nan 0.000 0.444 386 D N 0.222 120.639 120.400 0.029 0.000 2.529 386 D HA 0.266 4.908 4.640 0.003 0.000 0.273 386 D C 0.754 177.045 176.300 -0.014 0.000 1.197 386 D CA -0.367 53.663 54.000 0.050 0.000 1.070 386 D CB 0.981 41.857 40.800 0.128 0.000 1.134 386 D HN 0.611 nan 8.370 nan 0.000 0.590 387 Q N -1.464 118.282 119.800 -0.091 0.000 2.291 387 Q HA -0.114 4.227 4.340 0.003 0.000 0.205 387 Q C 1.087 176.919 176.000 -0.280 0.000 0.970 387 Q CA 1.050 56.712 55.803 -0.234 0.000 0.876 387 Q CB -0.236 28.294 28.738 -0.346 0.000 0.935 387 Q HN 0.510 nan 8.270 nan 0.000 0.455 388 Y N -0.795 119.493 120.300 -0.020 0.000 2.546 388 Y HA 0.126 4.677 4.550 0.003 0.000 0.287 388 Y C 1.619 177.505 175.900 -0.025 0.000 1.158 388 Y CA 0.691 58.776 58.100 -0.024 0.000 1.307 388 Y CB 0.401 38.847 38.460 -0.023 0.000 1.036 388 Y HN 0.194 nan 8.280 nan 0.000 0.532 389 G N 0.407 109.251 108.800 0.074 0.000 2.141 389 G HA2 -0.297 3.664 3.960 0.003 0.000 0.231 389 G HA3 -0.297 3.664 3.960 0.003 0.000 0.231 389 G C 0.258 175.179 174.900 0.035 0.000 0.984 389 G CA 0.034 45.153 45.100 0.033 0.000 0.660 389 G HN 0.329 nan 8.290 nan 0.000 0.525 390 K N 1.106 121.544 120.400 0.064 0.000 2.234 390 K HA 0.515 4.837 4.320 0.003 0.000 0.282 390 K C -2.359 174.252 176.600 0.019 0.000 1.039 390 K CA -1.913 54.400 56.287 0.044 0.000 0.928 390 K CB 1.246 33.787 32.500 0.069 0.000 1.039 390 K HN 0.035 nan 8.250 nan 0.000 0.470 391 P HA 0.016 nan 4.420 nan 0.000 0.271 391 P C -1.116 176.185 177.300 0.002 0.000 1.218 391 P CA -0.451 62.628 63.100 -0.034 0.000 0.780 391 P CB 0.800 32.467 31.700 -0.054 0.000 0.901 392 V N 4.744 124.660 119.914 0.003 0.000 2.284 392 V HA 0.296 4.418 4.120 0.003 0.000 0.274 392 V C -1.932 174.181 176.094 0.032 0.000 1.023 392 V CA -1.745 60.577 62.300 0.037 0.000 0.808 392 V CB 1.068 32.924 31.823 0.055 0.000 1.035 392 V HN 0.577 nan 8.190 nan 0.000 0.445 393 P HA 0.278 nan 4.420 nan 0.000 0.281 393 P C -0.226 177.100 177.300 0.044 0.000 1.249 393 P CA -0.319 62.800 63.100 0.032 0.000 0.810 393 P CB 0.535 32.251 31.700 0.027 0.000 1.008 394 N N -2.164 116.560 118.700 0.039 0.000 2.714 394 N HA -0.166 4.576 4.740 0.003 0.000 0.252 394 N C -0.126 175.437 175.510 0.089 0.000 1.014 394 N CA 0.993 54.070 53.050 0.044 0.000 0.735 394 N CB -2.013 36.492 38.487 0.030 0.000 0.924 394 N HN 0.456 nan 8.380 nan 0.000 0.540 395 T N -0.124 114.487 114.554 0.095 0.000 2.943 395 T HA 0.592 4.944 4.350 0.003 0.000 0.284 395 T C -0.357 174.433 174.700 0.150 0.000 1.015 395 T CA -0.792 61.392 62.100 0.140 0.000 1.042 395 T CB 0.899 69.835 68.868 0.114 0.000 1.055 395 T HN 0.247 nan 8.240 nan 0.000 0.500 396 L N 4.715 126.054 121.223 0.194 0.000 2.289 396 L HA 0.670 5.011 4.340 0.003 0.000 0.285 396 L C -1.118 175.812 176.870 0.100 0.000 1.049 396 L CA -0.181 54.736 54.840 0.129 0.000 0.804 396 L CB 1.037 43.083 42.059 -0.022 0.000 1.195 396 L HN 0.370 nan 8.230 nan 0.000 0.428 397 V N 4.919 124.902 119.914 0.115 0.000 2.487 397 V HA 0.532 4.653 4.120 0.003 0.000 0.298 397 V C -0.455 175.766 176.094 0.211 0.000 1.028 397 V CA -0.636 61.755 62.300 0.153 0.000 0.860 397 V CB 1.560 33.460 31.823 0.127 0.000 0.991 397 V HN 0.800 nan 8.190 nan 0.000 0.427 398 E N 4.765 125.036 120.200 0.118 0.000 2.238 398 E HA 0.811 5.163 4.350 0.003 0.000 0.267 398 E C -0.799 175.716 176.600 -0.141 0.000 0.887 398 E CA -0.816 55.630 56.400 0.077 0.000 0.769 398 E CB 2.478 32.246 29.700 0.114 0.000 1.187 398 E HN 0.745 nan 8.360 nan 0.000 0.416 399 M N 0.521 119.922 119.600 -0.331 0.000 2.550 399 M HA 0.788 5.269 4.480 0.003 0.000 0.292 399 M C -1.847 174.386 176.300 -0.113 0.000 1.221 399 M CA -0.616 54.296 55.300 -0.648 0.000 0.873 399 M CB 1.373 33.032 32.600 -1.568 0.000 1.727 399 M HN 0.597 nan 8.290 nan 0.000 0.459 400 W N 0.835 121.968 121.300 -0.280 0.000 3.213 400 W HA 0.839 5.501 4.660 0.003 0.000 0.318 400 W C -1.829 174.685 176.519 -0.008 0.000 1.248 400 W CA -0.447 56.819 57.345 -0.132 0.000 1.187 400 W CB 0.849 30.256 29.460 -0.087 0.000 1.403 400 W HN 1.192 nan 8.180 nan 0.000 0.556 401 Q N 1.366 121.241 119.800 0.126 0.000 2.841 401 Q HA 0.758 5.100 4.340 0.003 0.000 0.309 401 Q C -1.429 174.431 176.000 -0.233 0.000 0.868 401 Q CA -1.174 54.596 55.803 -0.054 0.000 0.760 401 Q CB 1.269 29.937 28.738 -0.117 0.000 1.454 401 Q HN 0.981 nan 8.270 nan 0.000 0.449 402 A N 0.940 123.357 122.820 -0.672 0.000 2.242 402 A HA 0.625 4.946 4.320 0.003 0.000 0.304 402 A C -0.235 177.223 177.584 -0.210 0.000 1.100 402 A CA -0.079 51.514 52.037 -0.739 0.000 0.860 402 A CB 0.073 18.472 19.000 -1.002 0.000 1.168 402 A HN 0.804 nan 8.150 nan 0.000 0.503 403 N N -0.677 117.945 118.700 -0.130 0.000 2.366 403 N HA 0.357 5.098 4.740 0.003 0.000 0.277 403 N C 0.939 176.286 175.510 -0.272 0.000 1.275 403 N CA 0.209 53.108 53.050 -0.252 0.000 0.964 403 N CB -0.004 38.405 38.487 -0.131 0.000 1.167 403 N HN 0.644 nan 8.380 nan 0.000 0.568 404 A N -1.298 121.323 122.820 -0.332 0.000 2.084 404 A HA -0.013 4.309 4.320 0.003 0.000 0.221 404 A C 1.765 179.281 177.584 -0.114 0.000 1.161 404 A CA 1.839 53.735 52.037 -0.236 0.000 0.653 404 A CB -1.449 17.408 19.000 -0.239 0.000 0.802 404 A HN 0.835 nan 8.150 nan 0.000 0.457 405 G N -2.741 106.027 108.800 -0.052 0.000 3.126 405 G HA2 0.395 4.357 3.960 0.003 0.000 0.224 405 G HA3 0.395 4.357 3.960 0.003 0.000 0.224 405 G C 1.054 176.067 174.900 0.189 0.000 1.142 405 G CA 0.492 45.623 45.100 0.053 0.000 0.759 405 G HN 1.609 nan 8.290 nan 0.000 0.550 406 G N -0.382 108.495 108.800 0.129 0.000 2.141 406 G HA2 -0.241 3.721 3.960 0.003 0.000 0.242 406 G HA3 -0.241 3.721 3.960 0.003 0.000 0.242 406 G C 0.320 175.445 174.900 0.376 0.000 0.982 406 G CA 0.157 45.398 45.100 0.236 0.000 0.662 406 G HN 0.644 nan 8.290 nan 0.000 0.527 407 R N 0.080 120.724 120.500 0.240 0.000 2.265 407 R HA 0.668 5.009 4.340 0.003 0.000 0.319 407 R C -0.536 175.829 176.300 0.109 0.000 1.006 407 R CA -0.907 55.362 56.100 0.283 0.000 0.880 407 R CB 0.076 30.489 30.300 0.188 0.000 1.077 407 R HN 0.170 nan 8.270 nan 0.000 0.454 408 Y N 2.302 122.711 120.300 0.182 0.000 2.352 408 Y HA 0.366 4.918 4.550 0.002 0.000 0.326 408 Y C 0.889 176.856 175.900 0.111 0.000 1.166 408 Y CA -0.412 57.751 58.100 0.105 0.000 1.182 408 Y CB 1.379 39.863 38.460 0.039 0.000 1.216 408 Y HN 0.391 nan 8.280 nan 0.000 0.474 409 R N 3.555 124.194 120.500 0.232 0.000 3.657 409 R HA 0.107 4.448 4.340 0.003 0.000 0.220 409 R C -1.210 175.171 176.300 0.136 0.000 1.548 409 R CA 0.063 56.228 56.100 0.108 0.000 1.465 409 R CB -0.563 29.705 30.300 -0.054 0.000 1.330 409 R HN 0.641 nan 8.270 nan 0.000 0.707 410 H N 1.394 120.518 119.070 0.090 0.000 2.771 410 H HA 0.154 4.712 4.556 0.003 0.000 0.361 410 H C 0.092 175.447 175.328 0.046 0.000 1.108 410 H CA -0.540 55.532 56.048 0.039 0.000 1.201 410 H CB 1.543 31.303 29.762 -0.004 0.000 1.681 410 H HN 0.249 nan 8.280 nan 0.000 0.534 411 K N 2.441 122.852 120.400 0.019 0.000 2.089 411 K HA -0.198 4.123 4.320 0.003 0.000 0.210 411 K C 0.989 177.735 176.600 0.245 0.000 1.048 411 K CA 2.082 58.434 56.287 0.108 0.000 0.926 411 K CB 0.002 32.512 32.500 0.017 0.000 0.714 411 K HN 0.561 nan 8.250 nan 0.000 0.448 412 N N 0.915 119.907 118.700 0.488 0.000 2.521 412 N HA -0.077 4.665 4.740 0.003 0.000 0.188 412 N C -0.195 175.400 175.510 0.142 0.000 1.146 412 N CA -0.061 53.116 53.050 0.213 0.000 0.893 412 N CB 0.090 38.622 38.487 0.074 0.000 0.975 412 N HN 0.131 nan 8.380 nan 0.000 0.451 413 D N 0.812 121.334 120.400 0.203 0.000 2.396 413 D HA 0.129 4.771 4.640 0.003 0.000 0.225 413 D C 0.323 176.767 176.300 0.241 0.000 1.121 413 D CA -0.411 53.736 54.000 0.246 0.000 0.853 413 D CB 0.524 41.516 40.800 0.319 0.000 1.043 413 D HN -0.137 nan 8.370 nan 0.000 0.500 414 R N 3.073 123.707 120.500 0.223 0.000 2.388 414 R HA 0.044 4.385 4.340 0.003 0.000 0.247 414 R C -0.180 176.242 176.300 0.204 0.000 0.931 414 R CA -0.481 55.723 56.100 0.173 0.000 1.082 414 R CB -0.893 29.480 30.300 0.122 0.000 1.135 414 R HN 0.467 nan 8.270 nan 0.000 0.525 415 Y N 2.400 122.769 120.300 0.116 0.000 2.511 415 Y HA -0.068 4.484 4.550 0.003 0.000 0.332 415 Y C 1.708 177.644 175.900 0.059 0.000 1.177 415 Y CA -0.557 57.571 58.100 0.048 0.000 1.422 415 Y CB 0.792 39.271 38.460 0.031 0.000 1.271 415 Y HN 0.050 nan 8.280 nan 0.000 0.550 416 L N 3.623 124.620 121.223 -0.377 0.000 2.362 416 L HA 0.196 4.538 4.340 0.003 0.000 0.219 416 L C 0.722 177.314 176.870 -0.463 0.000 1.134 416 L CA 0.865 55.492 54.840 -0.355 0.000 0.807 416 L CB -1.024 40.906 42.059 -0.214 0.000 0.927 416 L HN 0.658 nan 8.230 nan 0.000 0.447 417 A N 2.225 124.539 122.820 -0.843 0.000 2.462 417 A HA 0.471 4.793 4.320 0.003 0.000 0.243 417 A C -2.132 175.359 177.584 -0.155 0.000 1.076 417 A CA -1.045 50.745 52.037 -0.412 0.000 0.773 417 A CB -0.510 18.312 19.000 -0.296 0.000 1.010 417 A HN 0.279 nan 8.150 nan 0.000 0.493 418 P HA 0.293 nan 4.420 nan 0.000 0.276 418 P C -0.376 176.932 177.300 0.014 0.000 1.252 418 P CA -0.296 62.791 63.100 -0.022 0.000 0.802 418 P CB 0.647 32.336 31.700 -0.019 0.000 1.035 419 L N 1.065 122.308 121.223 0.033 0.000 2.453 419 L HA 0.240 4.582 4.340 0.003 0.000 0.261 419 L C 0.864 177.758 176.870 0.041 0.000 1.179 419 L CA -0.008 54.860 54.840 0.046 0.000 0.813 419 L CB 0.250 42.341 42.059 0.054 0.000 1.110 419 L HN 0.374 nan 8.230 nan 0.000 0.466 420 D N 2.485 122.915 120.400 0.049 0.000 2.381 420 D HA 0.226 4.867 4.640 0.003 0.000 0.235 420 D C -1.758 174.603 176.300 0.102 0.000 1.068 420 D CA -2.111 51.927 54.000 0.063 0.000 0.832 420 D CB 1.869 42.694 40.800 0.043 0.000 1.101 420 D HN 0.134 nan 8.370 nan 0.000 0.515 421 P HA -0.096 nan 4.420 nan 0.000 0.221 421 P C 0.060 177.564 177.300 0.340 0.000 1.145 421 P CA 0.948 64.174 63.100 0.211 0.000 0.795 421 P CB 0.311 32.097 31.700 0.143 0.000 0.775 422 N N -2.044 116.821 118.700 0.275 0.000 2.235 422 N HA 0.156 4.898 4.740 0.003 0.000 0.209 422 N C -0.606 175.137 175.510 0.388 0.000 1.122 422 N CA -0.213 53.047 53.050 0.350 0.000 0.845 422 N CB -0.044 38.569 38.487 0.209 0.000 1.004 422 N HN 0.061 nan 8.380 nan 0.000 0.499 423 F N -0.493 119.418 119.950 -0.064 0.000 2.518 423 F HA 0.572 5.101 4.527 0.003 0.000 0.323 423 F C 0.980 176.254 175.800 -0.877 0.000 1.129 423 F CA -0.981 56.842 58.000 -0.295 0.000 0.920 423 F CB 1.418 40.319 39.000 -0.166 0.000 1.160 423 F HN -0.078 nan 8.300 nan 0.000 0.440 424 G N 1.876 109.842 108.800 -1.389 0.000 2.641 424 G HA2 0.371 4.333 3.960 0.003 0.000 0.211 424 G HA3 0.371 4.333 3.960 0.003 0.000 0.211 424 G C 0.968 175.339 174.900 -0.883 0.000 1.190 424 G CA 0.335 44.733 45.100 -1.171 0.000 0.842 424 G HN 1.689 nan 8.290 nan 0.000 0.585 425 G N -1.560 106.564 108.800 -1.125 0.000 2.143 425 G HA2 -0.032 3.930 3.960 0.003 0.000 0.175 425 G HA3 -0.032 3.930 3.960 0.003 0.000 0.175 425 G C -0.174 174.595 174.900 -0.218 0.000 1.004 425 G CA 0.036 44.739 45.100 -0.663 0.000 0.671 425 G HN 1.013 nan 8.290 nan 0.000 0.512 426 V N -0.430 119.371 119.914 -0.189 0.000 2.823 426 V HA 0.995 5.117 4.120 0.003 0.000 0.312 426 V C 0.583 176.660 176.094 -0.029 0.000 1.072 426 V CA -0.073 62.198 62.300 -0.049 0.000 0.937 426 V CB 1.933 33.740 31.823 -0.026 0.000 1.013 426 V HN 1.224 nan 8.190 nan 0.000 0.430 427 G N 2.730 111.522 108.800 -0.013 0.000 2.704 427 G HA2 0.835 4.796 3.960 0.003 0.000 0.293 427 G HA3 0.835 4.796 3.960 0.003 0.000 0.293 427 G C -1.481 173.561 174.900 0.236 0.000 1.421 427 G CA -0.961 44.217 45.100 0.130 0.000 0.870 427 G HN 0.902 nan 8.290 nan 0.000 0.492 428 R N -1.641 119.161 120.500 0.504 0.000 2.680 428 R HA 0.851 5.193 4.340 0.003 0.000 0.269 428 R C -0.638 175.902 176.300 0.400 0.000 1.026 428 R CA -0.752 55.629 56.100 0.468 0.000 0.889 428 R CB 1.276 31.802 30.300 0.377 0.000 1.241 428 R HN 1.544 nan 8.270 nan 0.000 0.463 429 C N -0.134 119.257 119.300 0.152 0.000 3.231 429 C HA 0.728 5.189 4.460 0.003 0.000 0.343 429 C C -1.832 172.965 174.990 -0.321 0.000 1.349 429 C CA -0.985 57.840 59.018 -0.322 0.000 1.209 429 C CB 0.923 28.408 27.740 -0.425 0.000 1.475 429 C HN 0.934 nan 8.230 nan 0.000 0.460 430 L N 2.561 123.492 121.223 -0.487 0.000 2.334 430 L HA 0.768 5.110 4.340 0.003 0.000 0.276 430 L C 1.010 177.810 176.870 -0.117 0.000 1.014 430 L CA 0.555 55.257 54.840 -0.231 0.000 0.815 430 L CB 2.140 44.004 42.059 -0.325 0.000 1.268 430 L HN 1.133 nan 8.230 nan 0.000 0.428 431 T N -0.567 113.986 114.554 -0.002 0.000 2.898 431 T HA 0.343 4.695 4.350 0.003 0.000 0.301 431 T C -0.038 174.674 174.700 0.020 0.000 1.049 431 T CA -0.677 61.455 62.100 0.053 0.000 1.095 431 T CB 0.624 69.549 68.868 0.094 0.000 0.976 431 T HN 0.644 nan 8.240 nan 0.000 0.539 432 D N 0.759 121.186 120.400 0.045 0.000 2.478 432 D HA 0.221 4.862 4.640 0.003 0.000 0.269 432 D C 1.352 177.681 176.300 0.049 0.000 1.232 432 D CA -0.719 53.303 54.000 0.037 0.000 1.059 432 D CB -0.048 40.782 40.800 0.051 0.000 1.104 432 D HN 0.419 nan 8.370 nan 0.000 0.566 433 S N -1.021 114.706 115.700 0.046 0.000 2.420 433 S HA -0.170 4.301 4.470 0.003 0.000 0.237 433 S C 1.054 175.683 174.600 0.050 0.000 1.023 433 S CA 1.222 59.447 58.200 0.042 0.000 0.991 433 S CB -0.295 62.926 63.200 0.036 0.000 0.792 433 S HN 0.540 nan 8.310 nan 0.000 0.488 434 D N 0.337 120.792 120.400 0.092 0.000 2.339 434 D HA 0.208 4.849 4.640 0.003 0.000 0.217 434 D C 1.235 177.474 176.300 -0.102 0.000 1.050 434 D CA 0.540 54.589 54.000 0.082 0.000 0.856 434 D CB 0.275 41.243 40.800 0.280 0.000 0.922 434 D HN 0.509 nan 8.370 nan 0.000 0.518 435 G N 1.112 109.876 108.800 -0.060 0.000 2.147 435 G HA2 -0.288 3.674 3.960 0.003 0.000 0.244 435 G HA3 -0.288 3.674 3.960 0.003 0.000 0.244 435 G C -0.226 174.561 174.900 -0.188 0.000 1.005 435 G CA -0.157 44.874 45.100 -0.114 0.000 0.713 435 G HN 0.260 nan 8.290 nan 0.000 0.515 436 Y N -0.055 120.270 120.300 0.042 0.000 2.334 436 Y HA 0.636 5.187 4.550 0.002 0.000 0.328 436 Y C 0.584 176.510 175.900 0.043 0.000 1.130 436 Y CA -0.782 57.322 58.100 0.007 0.000 1.163 436 Y CB 1.033 39.464 38.460 -0.047 0.000 1.207 436 Y HN 0.433 nan 8.280 nan 0.000 0.471 437 Y N -0.701 119.695 120.300 0.160 0.000 2.634 437 Y HA 0.853 5.405 4.550 0.002 0.000 0.340 437 Y C -0.900 175.018 175.900 0.030 0.000 1.058 437 Y CA -1.503 56.605 58.100 0.014 0.000 1.081 437 Y CB 1.865 40.337 38.460 0.020 0.000 1.295 437 Y HN 0.466 nan 8.280 nan 0.000 0.487 438 S N 1.157 116.841 115.700 -0.027 0.000 2.542 438 S HA 0.754 5.226 4.470 0.003 0.000 0.276 438 S C -2.050 172.521 174.600 -0.049 0.000 1.148 438 S CA -0.691 57.510 58.200 0.001 0.000 0.886 438 S CB 0.743 63.940 63.200 -0.004 0.000 1.109 438 S HN 0.670 nan 8.310 nan 0.000 0.458 439 F N 1.169 121.323 119.950 0.341 0.000 2.620 439 F HA 0.744 5.272 4.527 0.002 0.000 0.320 439 F C 0.373 176.283 175.800 0.183 0.000 1.069 439 F CA -0.806 57.358 58.000 0.273 0.000 0.953 439 F CB 2.022 41.176 39.000 0.256 0.000 1.322 439 F HN 0.694 nan 8.300 nan 0.000 0.479 440 R N 1.165 121.860 120.500 0.325 0.000 2.532 440 R HA 0.652 4.994 4.340 0.003 0.000 0.297 440 R C -1.212 175.200 176.300 0.185 0.000 0.984 440 R CA -0.009 56.205 56.100 0.190 0.000 0.884 440 R CB 2.020 32.376 30.300 0.093 0.000 1.182 440 R HN 0.900 nan 8.270 nan 0.000 0.442 441 T N 2.947 117.607 114.554 0.177 0.000 2.637 441 T HA 0.531 4.882 4.350 0.003 0.000 0.303 441 T C -1.326 173.425 174.700 0.085 0.000 1.288 441 T CA -0.604 61.606 62.100 0.184 0.000 1.040 441 T CB 0.861 69.846 68.868 0.195 0.000 1.644 441 T HN 0.550 nan 8.240 nan 0.000 0.480 442 I N -0.067 120.494 120.570 -0.014 0.000 2.603 442 I HA 0.688 4.860 4.170 0.003 0.000 0.300 442 I C -0.276 175.718 176.117 -0.204 0.000 1.017 442 I CA -1.113 60.087 61.300 -0.166 0.000 1.098 442 I CB 1.636 39.417 38.000 -0.365 0.000 1.279 442 I HN 0.535 nan 8.210 nan 0.000 0.437 443 K N 6.052 126.308 120.400 -0.240 0.000 2.416 443 K HA 0.317 4.639 4.320 0.003 0.000 0.283 443 K C -2.252 174.130 176.600 -0.362 0.000 1.037 443 K CA -1.298 54.751 56.287 -0.397 0.000 0.995 443 K CB 0.517 32.693 32.500 -0.540 0.000 0.938 443 K HN 0.482 nan 8.250 nan 0.000 0.475 444 P HA 0.135 nan 4.420 nan 0.000 0.274 444 P C -0.416 176.757 177.300 -0.213 0.000 1.246 444 P CA -0.460 62.484 63.100 -0.259 0.000 0.795 444 P CB 0.997 32.550 31.700 -0.245 0.000 1.006 445 G N 0.525 109.249 108.800 -0.127 0.000 2.434 445 G HA2 0.570 4.531 3.960 0.003 0.000 0.330 445 G HA3 0.570 4.531 3.960 0.003 0.000 0.330 445 G C -2.754 172.195 174.900 0.081 0.000 1.155 445 G CA -1.719 43.367 45.100 -0.023 0.000 0.917 445 G HN 0.288 nan 8.290 nan 0.000 0.493 446 P HA 0.164 nan 4.420 nan 0.000 0.270 446 P C -1.344 176.191 177.300 0.393 0.000 1.223 446 P CA 0.026 63.301 63.100 0.292 0.000 0.785 446 P CB 0.422 32.291 31.700 0.282 0.000 0.923 447 Y N 2.120 122.556 120.300 0.227 0.000 2.406 447 Y HA 0.481 5.033 4.550 0.002 0.000 0.340 447 Y C -2.766 173.038 175.900 -0.161 0.000 0.975 447 Y CA -2.727 55.358 58.100 -0.024 0.000 1.056 447 Y CB 2.020 40.528 38.460 0.080 0.000 1.210 447 Y HN 0.265 nan 8.280 nan 0.000 0.448 448 P HA 0.216 nan 4.420 nan 0.000 0.284 448 P C -1.356 175.524 177.300 -0.700 0.000 1.253 448 P CA 0.104 62.432 63.100 -1.287 0.000 0.800 448 P CB 0.697 31.292 31.700 -1.841 0.000 0.961 449 W N 2.222 123.194 121.300 -0.548 0.000 3.107 449 W HA 0.459 5.121 4.660 0.002 0.000 0.331 449 W C -1.042 175.377 176.519 -0.167 0.000 1.204 449 W CA -1.324 55.894 57.345 -0.212 0.000 1.184 449 W CB 0.595 30.097 29.460 0.070 0.000 1.421 449 W HN 0.193 nan 8.180 nan 0.000 0.544 450 R N 2.902 123.324 120.500 -0.130 0.000 2.419 450 R HA 0.129 4.470 4.340 0.003 0.000 0.305 450 R C -0.212 175.859 176.300 -0.383 0.000 1.242 450 R CA 0.100 56.050 56.100 -0.251 0.000 1.105 450 R CB 0.242 30.479 30.300 -0.106 0.000 1.116 450 R HN 0.551 nan 8.270 nan 0.000 0.523 451 N N 1.068 119.356 118.700 -0.685 0.000 3.153 451 N HA 0.154 4.895 4.740 0.003 0.000 0.177 451 N C 0.492 175.756 175.510 -0.410 0.000 1.389 451 N CA 0.268 52.892 53.050 -0.709 0.000 1.117 451 N CB 0.299 37.955 38.487 -1.384 0.000 1.201 451 N HN 0.381 nan 8.380 nan 0.000 0.503 452 G N -0.394 108.162 108.800 -0.407 0.000 2.557 452 G HA2 0.347 4.308 3.960 0.003 0.000 0.292 452 G HA3 0.347 4.308 3.960 0.003 0.000 0.292 452 G C -1.849 172.922 174.900 -0.214 0.000 1.237 452 G CA -0.799 44.168 45.100 -0.221 0.000 0.978 452 G HN 0.308 nan 8.290 nan 0.000 0.498 453 P HA -0.014 nan 4.420 nan 0.000 0.225 453 P C 0.432 177.677 177.300 -0.091 0.000 1.148 453 P CA 1.066 64.104 63.100 -0.103 0.000 0.779 453 P CB 0.353 32.019 31.700 -0.057 0.000 0.780 454 N N -0.473 118.183 118.700 -0.074 0.000 2.651 454 N HA 0.064 4.805 4.740 0.003 0.000 0.277 454 N C -1.510 174.044 175.510 0.073 0.000 1.787 454 N CA -0.189 52.876 53.050 0.025 0.000 0.818 454 N CB -0.236 38.329 38.487 0.130 0.000 1.316 454 N HN -0.282 nan 8.380 nan 0.000 0.503 455 D N 0.394 120.709 120.400 -0.141 0.000 2.225 455 D HA 0.325 4.967 4.640 0.003 0.000 0.248 455 D C -0.609 175.704 176.300 0.021 0.000 1.096 455 D CA 0.326 54.284 54.000 -0.070 0.000 0.863 455 D CB 0.621 41.149 40.800 -0.453 0.000 1.156 455 D HN 0.239 nan 8.370 nan 0.000 0.450 456 W N 2.060 123.513 121.300 0.256 0.000 2.683 456 W HA 0.336 4.997 4.660 0.003 0.000 0.329 456 W C 0.266 176.951 176.519 0.277 0.000 1.037 456 W CA -0.895 56.607 57.345 0.261 0.000 1.232 456 W CB 1.128 30.650 29.460 0.104 0.000 1.390 456 W HN -0.105 nan 8.180 nan 0.000 0.465 457 R N 3.054 123.793 120.500 0.397 0.000 2.441 457 R HA 0.350 4.692 4.340 0.003 0.000 0.284 457 R C -2.196 174.253 176.300 0.248 0.000 1.070 457 R CA -2.229 53.948 56.100 0.128 0.000 1.047 457 R CB -0.073 30.203 30.300 -0.041 0.000 1.016 457 R HN 0.114 nan 8.270 nan 0.000 0.477 458 P HA 0.046 nan 4.420 nan 0.000 0.272 458 P C -0.655 176.860 177.300 0.359 0.000 1.240 458 P CA -0.306 62.905 63.100 0.185 0.000 0.791 458 P CB 0.431 32.164 31.700 0.056 0.000 0.978 459 A N 2.187 125.177 122.820 0.282 0.000 2.511 459 A HA 0.375 4.696 4.320 0.003 0.000 0.242 459 A C 0.371 178.205 177.584 0.417 0.000 1.069 459 A CA 0.529 52.713 52.037 0.246 0.000 0.763 459 A CB -0.700 18.349 19.000 0.081 0.000 1.001 459 A HN 0.811 nan 8.150 nan 0.000 0.498 460 H N -0.445 118.691 119.070 0.109 0.000 3.014 460 H HA 0.654 5.212 4.556 0.003 0.000 0.337 460 H C -1.916 173.274 175.328 -0.231 0.000 1.320 460 H CA -1.198 54.755 56.048 -0.157 0.000 1.128 460 H CB 0.887 30.416 29.762 -0.388 0.000 1.862 460 H HN 0.467 nan 8.280 nan 0.000 0.536 461 I N 2.028 122.355 120.570 -0.406 0.000 2.498 461 I HA 0.196 4.368 4.170 0.003 0.000 0.290 461 I C -0.137 175.706 176.117 -0.457 0.000 1.032 461 I CA -0.689 60.386 61.300 -0.376 0.000 1.073 461 I CB 2.002 39.886 38.000 -0.195 0.000 1.251 461 I HN 0.456 nan 8.210 nan 0.000 0.426 462 H N 5.620 124.290 119.070 -0.666 0.000 2.610 462 H HA 0.378 4.935 4.556 0.003 0.000 0.336 462 H C -1.177 173.632 175.328 -0.865 0.000 1.087 462 H CA 0.238 55.712 56.048 -0.958 0.000 1.405 462 H CB 1.329 29.920 29.762 -1.951 0.000 1.460 462 H HN 0.274 nan 8.280 nan 0.000 0.538 463 F N -0.153 119.489 119.950 -0.513 0.000 2.577 463 F HA 0.483 5.012 4.527 0.003 0.000 0.318 463 F C 0.466 176.257 175.800 -0.015 0.000 1.065 463 F CA -0.659 57.209 58.000 -0.220 0.000 0.929 463 F CB 2.524 41.468 39.000 -0.093 0.000 1.237 463 F HN 0.578 nan 8.300 nan 0.000 0.468 464 G N 2.562 111.529 108.800 0.279 0.000 2.732 464 G HA2 0.675 4.637 3.960 0.003 0.000 0.295 464 G HA3 0.675 4.637 3.960 0.003 0.000 0.295 464 G C -2.013 173.007 174.900 0.200 0.000 1.456 464 G CA -0.473 44.783 45.100 0.260 0.000 1.050 464 G HN 0.371 nan 8.290 nan 0.000 0.525 465 I N 1.584 122.254 120.570 0.166 0.000 2.498 465 I HA 0.308 4.479 4.170 0.003 0.000 0.290 465 I C 1.222 177.409 176.117 0.116 0.000 1.032 465 I CA -0.675 60.705 61.300 0.134 0.000 1.073 465 I CB 2.185 40.254 38.000 0.115 0.000 1.251 465 I HN 0.531 nan 8.210 nan 0.000 0.426 466 S N 3.517 119.296 115.700 0.131 0.000 2.348 466 S HA 0.458 4.929 4.470 0.003 0.000 0.219 466 S C 1.141 175.806 174.600 0.109 0.000 1.033 466 S CA 0.406 58.700 58.200 0.157 0.000 0.974 466 S CB -0.659 62.723 63.200 0.302 0.000 0.868 466 S HN 1.445 nan 8.310 nan 0.000 0.459 467 G N 1.939 110.807 108.800 0.112 0.000 2.725 467 G HA2 -0.109 3.853 3.960 0.003 0.000 0.220 467 G HA3 -0.109 3.853 3.960 0.003 0.000 0.220 467 G C -2.413 172.534 174.900 0.078 0.000 1.357 467 G CA -0.280 44.867 45.100 0.078 0.000 0.866 467 G HN 0.354 nan 8.290 nan 0.000 0.548 468 P HA 0.191 nan 4.420 nan 0.000 0.240 468 P C 0.732 178.055 177.300 0.037 0.000 1.190 468 P CA 1.644 64.799 63.100 0.093 0.000 0.781 468 P CB 0.300 32.117 31.700 0.195 0.000 0.931 469 S N -0.933 114.713 115.700 -0.091 0.000 2.656 469 S HA 0.373 4.844 4.470 0.003 0.000 0.273 469 S C 0.844 175.342 174.600 -0.169 0.000 1.168 469 S CA -0.781 57.327 58.200 -0.154 0.000 0.817 469 S CB 0.375 63.381 63.200 -0.324 0.000 1.146 469 S HN -0.017 nan 8.310 nan 0.000 0.475 470 I N -1.123 119.372 120.570 -0.124 0.000 3.001 470 I HA 0.247 4.418 4.170 0.003 0.000 0.268 470 I C 1.901 177.939 176.117 -0.132 0.000 1.267 470 I CA 1.031 62.280 61.300 -0.085 0.000 1.472 470 I CB -0.580 37.396 38.000 -0.040 0.000 1.089 470 I HN 0.641 nan 8.210 nan 0.000 0.468 471 A N 1.882 124.549 122.820 -0.256 0.000 2.016 471 A HA -0.080 4.242 4.320 0.003 0.000 0.217 471 A C 2.408 179.827 177.584 -0.275 0.000 1.162 471 A CA 1.765 53.629 52.037 -0.287 0.000 0.662 471 A CB -0.927 17.818 19.000 -0.425 0.000 0.812 471 A HN 0.617 nan 8.150 nan 0.000 0.450 472 T N -2.508 111.854 114.554 -0.320 0.000 3.051 472 T HA 0.109 4.460 4.350 0.003 0.000 0.255 472 T C 0.940 175.606 174.700 -0.056 0.000 1.085 472 T CA 0.503 62.498 62.100 -0.174 0.000 1.109 472 T CB -0.369 68.402 68.868 -0.162 0.000 0.921 472 T HN 0.267 nan 8.240 nan 0.000 0.488 473 K N 1.648 122.021 120.400 -0.046 0.000 2.543 473 K HA 0.211 4.533 4.320 0.003 0.000 0.279 473 K C -0.809 175.809 176.600 0.030 0.000 1.001 473 K CA -0.091 56.206 56.287 0.017 0.000 1.088 473 K CB -0.282 32.231 32.500 0.023 0.000 0.863 473 K HN 0.392 nan 8.250 nan 0.000 0.488 474 L N 5.185 126.448 121.223 0.066 0.000 2.434 474 L HA 0.605 4.946 4.340 0.003 0.000 0.260 474 L C -1.473 175.468 176.870 0.119 0.000 0.983 474 L CA -0.559 54.330 54.840 0.082 0.000 0.820 474 L CB 1.739 43.854 42.059 0.094 0.000 1.361 474 L HN 0.780 nan 8.230 nan 0.000 0.410 475 I N 2.764 123.409 120.570 0.124 0.000 2.498 475 I HA 0.593 4.765 4.170 0.003 0.000 0.290 475 I C -0.389 175.804 176.117 0.127 0.000 1.032 475 I CA -0.125 61.274 61.300 0.165 0.000 1.073 475 I CB 2.245 40.370 38.000 0.208 0.000 1.251 475 I HN 0.670 nan 8.210 nan 0.000 0.426 476 T N 4.474 119.092 114.554 0.107 0.000 2.618 476 T HA 0.523 4.874 4.350 0.003 0.000 0.293 476 T C -1.732 172.909 174.700 -0.099 0.000 1.093 476 T CA -0.420 61.699 62.100 0.032 0.000 1.061 476 T CB 1.875 70.784 68.868 0.068 0.000 1.498 476 T HN 0.594 nan 8.240 nan 0.000 0.494 477 Q N 0.714 120.360 119.800 -0.257 0.000 2.389 477 Q HA 0.623 4.964 4.340 0.003 0.000 0.277 477 Q C -1.492 174.004 176.000 -0.840 0.000 1.082 477 Q CA -0.746 54.702 55.803 -0.591 0.000 0.810 477 Q CB 3.072 31.329 28.738 -0.802 0.000 1.374 477 Q HN 0.601 nan 8.270 nan 0.000 0.422 478 L N 1.863 122.463 121.223 -1.038 0.000 2.317 478 L HA 0.580 4.922 4.340 0.003 0.000 0.281 478 L C -1.694 174.439 176.870 -1.228 0.000 1.024 478 L CA -0.493 53.551 54.840 -1.327 0.000 0.810 478 L CB 0.735 41.932 42.059 -1.437 0.000 1.240 478 L HN 0.602 nan 8.230 nan 0.000 0.427 479 Y N 3.049 122.980 120.300 -0.615 0.000 2.598 479 Y HA 0.539 5.090 4.550 0.003 0.000 0.340 479 Y C -0.779 174.769 175.900 -0.586 0.000 1.038 479 Y CA -0.696 57.147 58.100 -0.429 0.000 1.100 479 Y CB 1.542 39.884 38.460 -0.197 0.000 1.281 479 Y HN 0.329 nan 8.280 nan 0.000 0.488 480 F N 0.305 120.247 119.950 -0.012 0.000 2.436 480 F HA 0.285 4.813 4.527 0.002 0.000 0.340 480 F C 0.413 176.227 175.800 0.024 0.000 1.113 480 F CA -1.193 56.738 58.000 -0.115 0.000 1.022 480 F CB 1.246 40.073 39.000 -0.289 0.000 1.128 480 F HN 0.449 nan 8.300 nan 0.000 0.466 481 E N 1.859 122.214 120.200 0.258 0.000 2.765 481 E HA 0.197 4.548 4.350 0.003 0.000 0.256 481 E C 1.199 177.910 176.600 0.186 0.000 0.935 481 E CA 1.248 57.780 56.400 0.220 0.000 0.954 481 E CB 0.120 29.994 29.700 0.289 0.000 0.908 481 E HN 0.929 nan 8.360 nan 0.000 0.500 482 G N 4.012 112.881 108.800 0.115 0.000 2.179 482 G HA2 -0.304 3.658 3.960 0.003 0.000 0.260 482 G HA3 -0.304 3.658 3.960 0.003 0.000 0.260 482 G C 0.053 174.988 174.900 0.059 0.000 0.977 482 G CA 0.154 45.301 45.100 0.078 0.000 0.641 482 G HN 0.742 nan 8.290 nan 0.000 0.533 483 D N 1.499 121.944 120.400 0.075 0.000 2.412 483 D HA 0.281 4.922 4.640 0.003 0.000 0.257 483 D C -0.009 176.298 176.300 0.011 0.000 1.217 483 D CA -1.272 52.757 54.000 0.049 0.000 0.897 483 D CB 1.195 42.050 40.800 0.092 0.000 1.132 483 D HN 0.222 nan 8.370 nan 0.000 0.493 484 P HA -0.076 nan 4.420 nan 0.000 0.226 484 P C 1.539 178.825 177.300 -0.024 0.000 1.153 484 P CA 0.592 63.682 63.100 -0.017 0.000 0.777 484 P CB 0.295 31.981 31.700 -0.023 0.000 0.794 485 L N -1.289 119.923 121.223 -0.017 0.000 2.418 485 L HA 0.002 4.344 4.340 0.003 0.000 0.218 485 L C 2.522 179.361 176.870 -0.051 0.000 1.125 485 L CA 0.370 55.205 54.840 -0.007 0.000 0.835 485 L CB -0.623 41.459 42.059 0.039 0.000 0.953 485 L HN -0.144 nan 8.230 nan 0.000 0.454 486 I N 0.846 121.362 120.570 -0.091 0.000 2.113 486 I HA -0.262 3.910 4.170 0.003 0.000 0.242 486 I C -0.340 175.672 176.117 -0.176 0.000 1.064 486 I CA 1.759 62.936 61.300 -0.205 0.000 1.320 486 I CB -1.425 36.451 38.000 -0.207 0.000 1.028 486 I HN 0.249 nan 8.210 nan 0.000 0.406 487 P HA -0.087 nan 4.420 nan 0.000 0.226 487 P C 1.380 178.647 177.300 -0.054 0.000 1.153 487 P CA 1.364 64.417 63.100 -0.078 0.000 0.777 487 P CB -0.041 31.628 31.700 -0.052 0.000 0.794 488 M N -2.593 116.986 119.600 -0.035 0.000 2.465 488 M HA 0.103 4.584 4.480 0.003 0.000 0.249 488 M C 0.782 177.098 176.300 0.027 0.000 1.130 488 M CA -0.037 55.264 55.300 0.003 0.000 1.067 488 M CB -0.311 32.305 32.600 0.026 0.000 1.394 488 M HN -0.135 nan 8.290 nan 0.000 0.483 489 C N 3.599 122.897 119.300 -0.004 0.000 2.576 489 C HA 0.205 4.667 4.460 0.003 0.000 0.401 489 C C -1.091 173.905 174.990 0.011 0.000 1.314 489 C CA -1.326 57.707 59.018 0.025 0.000 1.855 489 C CB 0.488 28.171 27.740 -0.095 0.000 2.537 489 C HN 0.259 nan 8.230 nan 0.000 0.578 490 P HA -0.052 nan 4.420 nan 0.000 0.219 490 P C 1.386 178.696 177.300 0.017 0.000 1.150 490 P CA 1.419 64.586 63.100 0.111 0.000 0.814 490 P CB 0.079 31.912 31.700 0.221 0.000 0.787 491 I N -1.302 119.190 120.570 -0.130 0.000 2.202 491 I HA -0.190 3.982 4.170 0.003 0.000 0.242 491 I C 2.159 178.157 176.117 -0.198 0.000 1.091 491 I CA 1.199 62.282 61.300 -0.363 0.000 1.368 491 I CB -0.744 36.879 38.000 -0.628 0.000 1.058 491 I HN -0.187 nan 8.210 nan 0.000 0.410 492 V N 1.039 120.829 119.914 -0.206 0.000 2.255 492 V HA -0.315 3.807 4.120 0.003 0.000 0.247 492 V C 2.148 178.164 176.094 -0.130 0.000 1.051 492 V CA 1.908 64.081 62.300 -0.211 0.000 1.018 492 V CB -0.772 30.828 31.823 -0.373 0.000 0.641 492 V HN 0.396 nan 8.190 nan 0.000 0.445 493 K N 1.103 121.445 120.400 -0.097 0.000 2.589 493 K HA -0.108 4.213 4.320 0.003 0.000 0.195 493 K C 2.041 178.627 176.600 -0.023 0.000 1.040 493 K CA 1.234 57.489 56.287 -0.054 0.000 0.950 493 K CB -0.319 32.164 32.500 -0.028 0.000 0.781 493 K HN 0.697 nan 8.250 nan 0.000 0.486 494 S N 0.450 116.140 115.700 -0.015 0.000 2.481 494 S HA -0.011 4.461 4.470 0.003 0.000 0.231 494 S C 0.843 175.440 174.600 -0.006 0.000 0.996 494 S CA 0.210 58.428 58.200 0.030 0.000 0.942 494 S CB -0.251 62.994 63.200 0.076 0.000 0.768 494 S HN 0.156 nan 8.310 nan 0.000 0.520 495 I N 2.125 122.662 120.570 -0.055 0.000 2.291 495 I HA 0.312 4.484 4.170 0.003 0.000 0.292 495 I C 1.410 177.457 176.117 -0.116 0.000 1.064 495 I CA -0.434 60.798 61.300 -0.113 0.000 1.269 495 I CB 1.132 39.024 38.000 -0.180 0.000 1.418 495 I HN 0.211 nan 8.210 nan 0.000 0.485 496 A N 5.321 128.085 122.820 -0.093 0.000 1.930 496 A HA -0.170 4.151 4.320 0.003 0.000 0.217 496 A C 1.166 178.695 177.584 -0.092 0.000 1.175 496 A CA 1.024 53.021 52.037 -0.066 0.000 0.627 496 A CB -0.443 18.541 19.000 -0.026 0.000 0.815 496 A HN 0.788 nan 8.150 nan 0.000 0.443 497 N N -0.049 118.555 118.700 -0.160 0.000 2.408 497 N HA 0.277 5.018 4.740 0.003 0.000 0.257 497 N C -2.107 173.278 175.510 -0.209 0.000 1.064 497 N CA -1.628 51.321 53.050 -0.167 0.000 0.952 497 N CB 1.236 39.585 38.487 -0.231 0.000 1.093 497 N HN -0.077 nan 8.380 nan 0.000 0.490 498 P HA -0.154 nan 4.420 nan 0.000 0.217 498 P C 0.185 177.429 177.300 -0.093 0.000 1.148 498 P CA 1.280 64.326 63.100 -0.090 0.000 0.828 498 P CB 0.267 31.943 31.700 -0.040 0.000 0.783 499 E N -0.701 119.455 120.200 -0.073 0.000 2.152 499 E HA -0.064 4.288 4.350 0.003 0.000 0.192 499 E C 2.094 178.620 176.600 -0.122 0.000 0.983 499 E CA 1.100 57.508 56.400 0.013 0.000 0.818 499 E CB -0.635 29.195 29.700 0.216 0.000 0.758 499 E HN 0.162 nan 8.360 nan 0.000 0.467 500 A N 0.607 123.072 122.820 -0.592 0.000 1.898 500 A HA -0.119 4.203 4.320 0.003 0.000 0.216 500 A C 2.429 179.792 177.584 -0.370 0.000 1.181 500 A CA 0.992 52.456 52.037 -0.955 0.000 0.620 500 A CB -0.627 17.442 19.000 -1.553 0.000 0.819 500 A HN 0.133 nan 8.150 nan 0.000 0.442 501 V N 0.272 120.028 119.914 -0.264 0.000 2.332 501 V HA -0.300 3.821 4.120 0.003 0.000 0.248 501 V C 2.688 178.756 176.094 -0.042 0.000 1.055 501 V CA 2.087 64.309 62.300 -0.132 0.000 1.038 501 V CB -0.796 30.950 31.823 -0.127 0.000 0.651 501 V HN 0.543 nan 8.190 nan 0.000 0.450 502 Q N -0.302 119.481 119.800 -0.029 0.000 2.181 502 Q HA -0.247 4.095 4.340 0.003 0.000 0.205 502 Q C 2.230 178.270 176.000 0.066 0.000 0.980 502 Q CA 1.533 57.353 55.803 0.028 0.000 0.862 502 Q CB -0.353 28.408 28.738 0.039 0.000 0.905 502 Q HN 0.705 nan 8.270 nan 0.000 0.429 503 Q N -0.356 119.484 119.800 0.067 0.000 2.436 503 Q HA 0.012 4.354 4.340 0.003 0.000 0.209 503 Q C 1.484 177.571 176.000 0.146 0.000 0.965 503 Q CA 0.386 56.246 55.803 0.094 0.000 0.910 503 Q CB 0.232 29.040 28.738 0.118 0.000 0.980 503 Q HN 0.345 nan 8.270 nan 0.000 0.491 504 L N 0.292 121.609 121.223 0.157 0.000 2.607 504 L HA 0.231 4.573 4.340 0.003 0.000 0.228 504 L C 0.263 177.229 176.870 0.161 0.000 1.123 504 L CA -0.089 54.883 54.840 0.220 0.000 0.890 504 L CB 0.446 42.617 42.059 0.185 0.000 1.103 504 L HN 0.102 nan 8.230 nan 0.000 0.468 505 I N 0.933 121.601 120.570 0.163 0.000 2.307 505 I HA 0.280 4.451 4.170 0.003 0.000 0.289 505 I C 0.584 176.775 176.117 0.123 0.000 1.021 505 I CA -0.370 60.988 61.300 0.096 0.000 1.224 505 I CB 1.425 39.483 38.000 0.097 0.000 1.376 505 I HN -0.039 nan 8.210 nan 0.000 0.470 506 A N 7.943 130.761 122.820 -0.003 0.000 2.401 506 A HA 0.404 4.725 4.320 0.003 0.000 0.259 506 A C -0.038 177.714 177.584 0.280 0.000 1.103 506 A CA -0.463 51.654 52.037 0.134 0.000 0.789 506 A CB 0.311 19.233 19.000 -0.130 0.000 1.035 506 A HN 0.570 nan 8.150 nan 0.000 0.491 507 K N 1.883 122.451 120.400 0.279 0.000 2.130 507 K HA 0.315 4.637 4.320 0.003 0.000 0.268 507 K C -0.458 176.213 176.600 0.118 0.000 0.983 507 K CA -0.797 55.620 56.287 0.217 0.000 0.893 507 K CB 1.755 34.326 32.500 0.119 0.000 1.066 507 K HN 0.614 nan 8.250 nan 0.000 0.450 508 L N 2.198 123.386 121.223 -0.058 0.000 2.540 508 L HA -0.024 4.317 4.340 0.003 0.000 0.276 508 L C -0.165 176.557 176.870 -0.246 0.000 1.212 508 L CA 0.798 55.345 54.840 -0.489 0.000 0.893 508 L CB 0.090 41.969 42.059 -0.299 0.000 1.138 508 L HN 0.513 nan 8.230 nan 0.000 0.491 509 D N 5.005 125.237 120.400 -0.280 0.000 2.408 509 D HA 0.185 4.826 4.640 0.003 0.000 0.261 509 D C 0.734 176.969 176.300 -0.109 0.000 1.190 509 D CA -0.393 53.534 54.000 -0.121 0.000 0.910 509 D CB 0.751 41.516 40.800 -0.059 0.000 1.097 509 D HN 0.510 nan 8.370 nan 0.000 0.522 510 M N 1.535 121.082 119.600 -0.089 0.000 2.296 510 M HA -0.075 4.407 4.480 0.003 0.000 0.265 510 M C 1.126 177.399 176.300 -0.045 0.000 1.064 510 M CA 0.748 56.009 55.300 -0.066 0.000 1.109 510 M CB -0.578 31.991 32.600 -0.051 0.000 1.396 510 M HN 0.399 nan 8.290 nan 0.000 0.430 511 N N 0.381 119.057 118.700 -0.039 0.000 2.396 511 N HA -0.112 4.629 4.740 0.003 0.000 0.180 511 N C 0.976 176.467 175.510 -0.031 0.000 1.028 511 N CA 0.818 53.850 53.050 -0.031 0.000 0.893 511 N CB -0.261 38.210 38.487 -0.027 0.000 0.967 511 N HN 0.359 nan 8.380 nan 0.000 0.440 512 N N 0.390 119.071 118.700 -0.032 0.000 2.236 512 N HA 0.158 4.899 4.740 0.003 0.000 0.196 512 N C -0.409 175.094 175.510 -0.013 0.000 1.114 512 N CA -0.178 52.857 53.050 -0.025 0.000 0.859 512 N CB 0.410 38.885 38.487 -0.020 0.000 0.982 512 N HN 0.134 nan 8.380 nan 0.000 0.493 513 A N 0.240 123.049 122.820 -0.019 0.000 2.371 513 A HA 0.393 4.715 4.320 0.003 0.000 0.257 513 A C -0.142 177.440 177.584 -0.004 0.000 1.089 513 A CA -0.339 51.691 52.037 -0.010 0.000 0.794 513 A CB 0.214 19.200 19.000 -0.024 0.000 1.029 513 A HN 0.187 nan 8.150 nan 0.000 0.488 514 N N 2.175 120.878 118.700 0.005 0.000 2.462 514 N HA 0.368 5.109 4.740 0.003 0.000 0.242 514 N C -2.834 172.677 175.510 0.002 0.000 1.010 514 N CA -1.437 51.616 53.050 0.005 0.000 0.939 514 N CB 0.895 39.389 38.487 0.012 0.000 1.127 514 N HN 0.289 nan 8.380 nan 0.000 0.509 515 P HA -0.013 nan 4.420 nan 0.000 0.263 515 P C 0.505 177.805 177.300 -0.001 0.000 1.175 515 P CA 0.280 63.378 63.100 -0.003 0.000 0.761 515 P CB 0.398 32.095 31.700 -0.004 0.000 0.794 516 M N -0.512 119.087 119.600 -0.001 0.000 2.856 516 M HA -0.252 4.229 4.480 0.003 0.000 0.189 516 M C 0.291 176.592 176.300 0.002 0.000 0.612 516 M CA 1.417 56.717 55.300 -0.001 0.000 0.673 516 M CB -2.168 30.431 32.600 -0.000 0.000 2.440 516 M HN 0.493 nan 8.290 nan 0.000 0.437 517 D N -0.266 120.137 120.400 0.004 0.000 3.118 517 D HA 0.253 4.894 4.640 0.003 0.000 0.222 517 D C 0.151 176.458 176.300 0.011 0.000 1.470 517 D CA 1.600 55.605 54.000 0.007 0.000 1.347 517 D CB 0.760 41.566 40.800 0.010 0.000 1.221 517 D HN 0.589 nan 8.370 nan 0.000 0.326 518 C N 0.573 119.883 119.300 0.017 0.000 3.170 518 C HA 0.793 5.254 4.460 0.003 0.000 0.319 518 C C 0.025 175.032 174.990 0.028 0.000 1.260 518 C CA -1.280 57.755 59.018 0.027 0.000 1.374 518 C CB 0.338 28.104 27.740 0.042 0.000 1.739 518 C HN 0.347 nan 8.230 nan 0.000 0.479 519 L N 1.630 122.877 121.223 0.040 0.000 2.567 519 L HA 0.835 5.176 4.340 0.003 0.000 0.238 519 L C 0.685 177.585 176.870 0.050 0.000 1.168 519 L CA -0.060 54.792 54.840 0.020 0.000 0.817 519 L CB 1.024 43.093 42.059 0.017 0.000 1.409 519 L HN 1.106 nan 8.230 nan 0.000 0.502 520 A N -0.419 122.387 122.820 -0.023 0.000 2.572 520 A HA 0.719 5.041 4.320 0.003 0.000 0.295 520 A C -1.986 175.524 177.584 -0.124 0.000 1.072 520 A CA -0.352 51.711 52.037 0.043 0.000 0.691 520 A CB 1.226 20.246 19.000 0.034 0.000 1.291 520 A HN 0.455 nan 8.150 nan 0.000 0.404 521 Y N -0.094 120.294 120.300 0.147 0.000 2.462 521 Y HA 0.713 5.264 4.550 0.002 0.000 0.346 521 Y C 0.270 176.254 175.900 0.140 0.000 0.976 521 Y CA -0.447 57.747 58.100 0.156 0.000 1.044 521 Y CB 2.243 40.829 38.460 0.211 0.000 1.230 521 Y HN 0.798 nan 8.280 nan 0.000 0.455 522 R N 2.537 123.188 120.500 0.252 0.000 2.445 522 R HA 0.584 4.925 4.340 0.003 0.000 0.308 522 R C -2.256 174.215 176.300 0.285 0.000 0.961 522 R CA -0.499 55.719 56.100 0.195 0.000 0.862 522 R CB 0.548 30.914 30.300 0.109 0.000 1.144 522 R HN 0.546 nan 8.270 nan 0.000 0.447 523 F N 4.641 124.631 119.950 0.067 0.000 2.902 523 F HA 0.399 4.927 4.527 0.002 0.000 0.368 523 F C -1.361 174.486 175.800 0.078 0.000 1.202 523 F CA -1.025 56.993 58.000 0.031 0.000 1.109 523 F CB 1.041 40.020 39.000 -0.034 0.000 1.418 523 F HN 0.572 nan 8.300 nan 0.000 0.527 524 D N 5.906 126.124 120.400 -0.304 0.000 2.283 524 D HA 0.480 5.122 4.640 0.003 0.000 0.248 524 D C -0.017 175.970 176.300 -0.522 0.000 1.072 524 D CA 0.179 54.016 54.000 -0.272 0.000 0.929 524 D CB 2.296 43.014 40.800 -0.137 0.000 1.182 524 D HN 0.404 nan 8.370 nan 0.000 0.433 525 I N 0.613 120.989 120.570 -0.322 0.000 2.569 525 I HA 0.300 4.471 4.170 0.003 0.000 0.296 525 I C -0.533 175.497 176.117 -0.146 0.000 1.028 525 I CA -1.032 60.084 61.300 -0.308 0.000 1.082 525 I CB 2.272 40.125 38.000 -0.245 0.000 1.264 525 I HN -0.105 nan 8.210 nan 0.000 0.429 526 V N 6.505 126.357 119.914 -0.103 0.000 2.444 526 V HA 0.472 4.593 4.120 0.003 0.000 0.294 526 V C -0.028 176.062 176.094 -0.007 0.000 1.022 526 V CA -0.500 61.769 62.300 -0.051 0.000 0.850 526 V CB 1.679 33.468 31.823 -0.057 0.000 0.992 526 V HN 0.468 nan 8.190 nan 0.000 0.426 527 L N 3.648 124.880 121.223 0.015 0.000 2.358 527 L HA 0.633 4.975 4.340 0.003 0.000 0.268 527 L C 0.654 177.562 176.870 0.063 0.000 1.032 527 L CA -1.024 53.846 54.840 0.051 0.000 0.805 527 L CB 0.890 42.986 42.059 0.062 0.000 1.253 527 L HN 0.474 nan 8.230 nan 0.000 0.452 528 R N 0.478 121.036 120.500 0.096 0.000 2.566 528 R HA 0.069 4.410 4.340 0.003 0.000 0.273 528 R C 0.304 176.719 176.300 0.193 0.000 0.981 528 R CA 0.139 56.318 56.100 0.131 0.000 1.091 528 R CB 0.083 30.488 30.300 0.175 0.000 0.924 528 R HN 0.842 nan 8.270 nan 0.000 0.411 529 G N 1.875 110.707 108.800 0.055 0.000 2.441 529 G HA2 -0.008 3.954 3.960 0.003 0.000 0.243 529 G HA3 -0.008 3.954 3.960 0.003 0.000 0.243 529 G C -0.627 174.416 174.900 0.238 0.000 1.281 529 G CA -0.317 44.800 45.100 0.029 0.000 0.854 529 G HN 0.568 nan 8.290 nan 0.000 0.560 530 Q N 0.512 120.461 119.800 0.247 0.000 2.316 530 Q HA 0.578 4.919 4.340 0.003 0.000 0.264 530 Q C 0.081 176.005 176.000 -0.125 0.000 0.987 530 Q CA -0.922 54.764 55.803 -0.195 0.000 0.852 530 Q CB 1.172 29.795 28.738 -0.193 0.000 1.287 530 Q HN 0.783 nan 8.270 nan 0.000 0.448 531 R N 0.009 120.349 120.500 -0.266 0.000 2.855 531 R HA 0.773 5.115 4.340 0.003 0.000 0.266 531 R C -1.270 174.871 176.300 -0.266 0.000 1.034 531 R CA -0.873 55.073 56.100 -0.256 0.000 0.944 531 R CB 0.687 30.873 30.300 -0.191 0.000 1.219 531 R HN 0.391 nan 8.270 nan 0.000 0.474 532 K N 0.391 120.657 120.400 -0.224 0.000 2.154 532 K HA 0.324 4.646 4.320 0.003 0.000 0.264 532 K C 0.235 176.692 176.600 -0.237 0.000 1.008 532 K CA -0.084 56.087 56.287 -0.192 0.000 0.937 532 K CB 0.423 32.837 32.500 -0.142 0.000 1.002 532 K HN 0.773 nan 8.250 nan 0.000 0.469 533 T N -0.356 114.077 114.554 -0.202 0.000 2.860 533 T HA 0.498 4.849 4.350 0.003 0.000 0.299 533 T C 0.037 174.623 174.700 -0.190 0.000 1.045 533 T CA 0.112 62.075 62.100 -0.230 0.000 1.071 533 T CB 0.136 68.933 68.868 -0.118 0.000 0.985 533 T HN 1.087 nan 8.240 nan 0.000 0.537 534 H N -1.248 117.806 119.070 -0.027 0.000 3.038 534 H HA 0.451 5.008 4.556 0.002 0.000 0.362 534 H C -0.256 175.119 175.328 0.079 0.000 1.167 534 H CA -2.537 53.465 56.048 -0.077 0.000 1.197 534 H CB -0.205 29.551 29.762 -0.009 0.000 1.840 534 H HN 0.566 nan 8.280 nan 0.000 0.540 535 F N -0.998 119.058 119.950 0.177 0.000 3.112 535 F HA -0.302 4.226 4.527 0.002 0.000 0.280 535 F C 0.883 176.736 175.800 0.087 0.000 0.863 535 F CA 1.424 59.481 58.000 0.094 0.000 0.987 535 F CB -1.556 37.471 39.000 0.045 0.000 1.153 535 F HN 0.709 nan 8.300 nan 0.000 0.517 536 E N 0.000 120.309 120.200 0.181 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.468 56.400 0.113 0.000 0.976 536 E CB 0.000 29.730 29.700 0.050 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440