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 3pcn_1_Q 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 0.000 177.295 177.300 -0.008 0.000 1.155 301 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 302 A N -0.139 122.674 122.820 -0.012 0.000 2.406 302 A HA 0.609 4.931 4.320 0.003 0.000 0.243 302 A C 0.323 177.907 177.584 0.000 0.000 1.082 302 A CA 0.851 52.884 52.037 -0.007 0.000 0.786 302 A CB -0.197 18.797 19.000 -0.010 0.000 1.029 302 A HN 1.068 nan 8.150 nan 0.000 0.495 303 Q N 0.286 120.089 119.800 0.006 0.000 2.389 303 Q HA 0.514 4.855 4.340 0.003 0.000 0.277 303 Q C -0.991 175.017 176.000 0.014 0.000 1.082 303 Q CA -0.302 55.505 55.803 0.006 0.000 0.810 303 Q CB 1.249 29.987 28.738 -0.000 0.000 1.374 303 Q HN 0.894 nan 8.270 nan 0.000 0.422 304 D N 0.732 121.140 120.400 0.013 0.000 2.416 304 D HA 0.173 4.814 4.640 0.003 0.000 0.240 304 D C 0.382 176.680 176.300 -0.003 0.000 1.250 304 D CA 0.530 54.541 54.000 0.018 0.000 0.967 304 D CB 0.233 41.044 40.800 0.017 0.000 1.059 304 D HN 0.641 nan 8.370 nan 0.000 0.512 305 N N 0.618 119.312 118.700 -0.011 0.000 2.193 305 N HA 0.102 4.844 4.740 0.003 0.000 0.210 305 N C -0.348 175.110 175.510 -0.087 0.000 1.215 305 N CA -0.442 52.582 53.050 -0.043 0.000 0.901 305 N CB 0.764 39.229 38.487 -0.037 0.000 1.060 305 N HN 0.022 nan 8.380 nan 0.000 0.508 306 S N -0.070 115.572 115.700 -0.096 0.000 2.648 306 S HA 0.633 5.105 4.470 0.003 0.000 0.305 306 S C -0.820 173.633 174.600 -0.244 0.000 1.094 306 S CA -0.794 57.261 58.200 -0.242 0.000 0.983 306 S CB 1.599 64.583 63.200 -0.360 0.000 1.101 306 S HN 0.064 nan 8.310 nan 0.000 0.514 307 R N 0.726 120.974 120.500 -0.420 0.000 2.673 307 R HA 0.514 4.855 4.340 0.003 0.000 0.281 307 R C -1.814 174.191 176.300 -0.492 0.000 0.991 307 R CA -0.452 55.488 56.100 -0.266 0.000 0.896 307 R CB 1.043 31.239 30.300 -0.173 0.000 1.201 307 R HN 0.524 nan 8.270 nan 0.000 0.457 308 F N 0.572 120.538 119.950 0.027 0.000 2.469 308 F HA 0.352 4.881 4.527 0.002 0.000 0.332 308 F C 0.755 176.580 175.800 0.042 0.000 1.103 308 F CA -1.065 56.963 58.000 0.047 0.000 0.979 308 F CB 1.460 40.483 39.000 0.039 0.000 1.137 308 F HN 0.013 nan 8.300 nan 0.000 0.463 309 V N 4.803 124.826 119.914 0.182 0.000 2.694 309 V HA -0.099 4.022 4.120 0.003 0.000 0.306 309 V C 0.654 176.808 176.094 0.101 0.000 1.054 309 V CA -0.211 62.145 62.300 0.092 0.000 1.161 309 V CB -0.218 31.605 31.823 0.002 0.000 0.916 309 V HN 0.352 nan 8.190 nan 0.000 0.490 310 I N 5.299 125.913 120.570 0.073 0.000 2.775 310 I HA 0.058 4.229 4.170 0.003 0.000 0.290 310 I C 1.131 177.291 176.117 0.071 0.000 1.203 310 I CA 0.462 61.806 61.300 0.072 0.000 1.433 310 I CB -0.326 37.708 38.000 0.057 0.000 1.354 310 I HN 0.639 nan 8.210 nan 0.000 0.579 311 R N 3.368 123.923 120.500 0.093 0.000 2.643 311 R HA 0.022 4.364 4.340 0.003 0.000 0.270 311 R C -0.159 176.226 176.300 0.142 0.000 1.061 311 R CA -0.355 55.828 56.100 0.138 0.000 1.107 311 R CB 0.388 30.782 30.300 0.157 0.000 0.999 311 R HN 0.468 nan 8.270 nan 0.000 0.460 312 D N 2.085 122.591 120.400 0.176 0.000 2.428 312 D HA 0.073 4.714 4.640 0.003 0.000 0.221 312 D C 0.345 176.815 176.300 0.285 0.000 1.123 312 D CA -0.184 53.915 54.000 0.165 0.000 0.869 312 D CB 0.581 41.431 40.800 0.084 0.000 1.032 312 D HN 0.322 nan 8.370 nan 0.000 0.506 313 R N 2.535 123.166 120.500 0.218 0.000 2.328 313 R HA 0.096 4.437 4.340 0.003 0.000 0.200 313 R C 0.720 177.131 176.300 0.184 0.000 0.983 313 R CA 0.126 56.354 56.100 0.213 0.000 1.062 313 R CB 0.264 30.644 30.300 0.134 0.000 0.956 313 R HN 0.288 nan 8.270 nan 0.000 0.479 314 N N -0.774 118.040 118.700 0.190 0.000 2.250 314 N HA -0.063 4.679 4.740 0.003 0.000 0.190 314 N C 0.686 176.309 175.510 0.188 0.000 1.116 314 N CA 0.278 53.421 53.050 0.155 0.000 0.881 314 N CB 0.294 38.856 38.487 0.126 0.000 1.006 314 N HN 0.384 nan 8.380 nan 0.000 0.491 315 W N 1.531 122.838 121.300 0.010 0.000 2.526 315 W HA 0.046 4.706 4.660 0.000 0.000 0.294 315 W C 0.229 176.704 176.519 -0.072 0.000 1.181 315 W CA 0.661 57.968 57.345 -0.064 0.000 1.373 315 W CB -0.172 29.205 29.460 -0.138 0.000 1.112 315 W HN -0.037 nan 8.180 nan 0.000 0.545 316 H N 1.726 120.871 119.070 0.124 0.000 2.679 316 H HA 0.106 4.664 4.556 0.003 0.000 0.369 316 H C -1.752 173.571 175.328 -0.008 0.000 1.178 316 H CA -0.890 55.177 56.048 0.032 0.000 1.419 316 H CB 0.057 29.882 29.762 0.104 0.000 1.458 316 H HN -0.115 nan 8.280 nan 0.000 0.605 317 P HA 0.003 nan 4.420 nan 0.000 0.269 317 P C 0.089 177.445 177.300 0.093 0.000 1.209 317 P CA -0.235 62.909 63.100 0.072 0.000 0.776 317 P CB 1.102 32.846 31.700 0.074 0.000 0.876 318 K N 1.319 121.762 120.400 0.072 0.000 2.102 318 K HA 0.315 4.636 4.320 0.003 0.000 0.244 318 K C 1.533 178.171 176.600 0.063 0.000 1.021 318 K CA -0.380 55.946 56.287 0.066 0.000 0.913 318 K CB 0.277 32.809 32.500 0.053 0.000 1.062 318 K HN 0.428 nan 8.250 nan 0.000 0.485 319 A N 0.943 123.792 122.820 0.048 0.000 1.855 319 A HA -0.104 4.218 4.320 0.003 0.000 0.215 319 A C 0.815 178.417 177.584 0.031 0.000 1.191 319 A CA 1.075 53.134 52.037 0.036 0.000 0.613 319 A CB -0.249 18.764 19.000 0.022 0.000 0.829 319 A HN 0.419 nan 8.150 nan 0.000 0.442 320 L N 1.952 123.191 121.223 0.027 0.000 2.268 320 L HA 0.451 4.792 4.340 0.003 0.000 0.289 320 L C -0.134 176.758 176.870 0.037 0.000 1.064 320 L CA 0.686 55.538 54.840 0.020 0.000 0.824 320 L CB 0.655 42.721 42.059 0.011 0.000 1.202 320 L HN 0.260 nan 8.230 nan 0.000 0.433 321 T N 2.741 117.326 114.554 0.052 0.000 3.141 321 T HA 0.404 4.756 4.350 0.003 0.000 0.377 321 T C -1.983 172.770 174.700 0.089 0.000 1.258 321 T CA -1.513 60.636 62.100 0.082 0.000 1.263 321 T CB 0.931 69.875 68.868 0.126 0.000 1.066 321 T HN 0.375 nan 8.240 nan 0.000 0.546 322 P HA -0.130 nan 4.420 nan 0.000 0.218 322 P C 0.975 178.313 177.300 0.062 0.000 1.146 322 P CA 1.123 64.246 63.100 0.039 0.000 0.820 322 P CB 0.149 31.861 31.700 0.020 0.000 0.778 323 D N -2.378 118.076 120.400 0.090 0.000 2.219 323 D HA -0.143 4.499 4.640 0.003 0.000 0.205 323 D C 0.562 176.975 176.300 0.188 0.000 0.970 323 D CA 0.882 54.941 54.000 0.099 0.000 0.851 323 D CB -0.653 40.195 40.800 0.079 0.000 0.943 323 D HN 0.222 nan 8.370 nan 0.000 0.488 324 Y N 2.320 122.666 120.300 0.077 0.000 2.714 324 Y HA 0.181 4.733 4.550 0.003 0.000 0.333 324 Y C 1.045 177.005 175.900 0.099 0.000 1.220 324 Y CA -1.070 57.120 58.100 0.149 0.000 1.513 324 Y CB -0.475 38.083 38.460 0.163 0.000 1.435 324 Y HN -0.241 nan 8.280 nan 0.000 0.489 325 K N 1.152 121.624 120.400 0.120 0.000 2.071 325 K HA -0.242 4.080 4.320 0.003 0.000 0.217 325 K C 1.647 178.173 176.600 -0.123 0.000 1.054 325 K CA 2.571 58.849 56.287 -0.016 0.000 0.937 325 K CB -0.197 32.296 32.500 -0.012 0.000 0.719 325 K HN 0.530 nan 8.250 nan 0.000 0.454 326 T N 0.651 115.074 114.554 -0.218 0.000 2.897 326 T HA -0.144 4.208 4.350 0.003 0.000 0.271 326 T C 1.973 176.469 174.700 -0.339 0.000 1.084 326 T CA 1.549 63.488 62.100 -0.268 0.000 1.123 326 T CB -0.302 68.427 68.868 -0.232 0.000 0.865 326 T HN 0.437 nan 8.240 nan 0.000 0.496 327 S N 0.888 116.302 115.700 -0.476 0.000 2.481 327 S HA 0.044 4.515 4.470 0.003 0.000 0.231 327 S C 1.964 176.482 174.600 -0.136 0.000 0.996 327 S CA 0.180 58.204 58.200 -0.293 0.000 0.942 327 S CB -0.679 62.368 63.200 -0.253 0.000 0.768 327 S HN 0.499 nan 8.310 nan 0.000 0.520 328 I N 2.100 122.603 120.570 -0.112 0.000 2.118 328 I HA -0.190 3.982 4.170 0.003 0.000 0.241 328 I C 2.918 179.004 176.117 -0.051 0.000 1.070 328 I CA 1.651 62.915 61.300 -0.060 0.000 1.327 328 I CB -0.488 37.485 38.000 -0.045 0.000 1.034 328 I HN 0.483 nan 8.210 nan 0.000 0.405 329 A N 0.069 122.854 122.820 -0.058 0.000 2.178 329 A HA 0.073 4.395 4.320 0.003 0.000 0.211 329 A C 1.705 179.263 177.584 -0.043 0.000 1.157 329 A CA 0.301 52.312 52.037 -0.043 0.000 0.780 329 A CB -0.195 18.782 19.000 -0.038 0.000 0.828 329 A HN 0.350 nan 8.150 nan 0.000 0.476 330 R N 0.678 121.142 120.500 -0.059 0.000 2.696 330 R HA 0.191 4.533 4.340 0.003 0.000 0.355 330 R C -0.610 175.667 176.300 -0.038 0.000 1.138 330 R CA 0.379 56.450 56.100 -0.049 0.000 1.059 330 R CB 0.263 30.527 30.300 -0.059 0.000 1.380 330 R HN 0.444 nan 8.270 nan 0.000 0.578 331 S N 0.267 115.949 115.700 -0.030 0.000 2.521 331 S HA 0.568 5.039 4.470 0.003 0.000 0.295 331 S C -2.529 172.066 174.600 -0.009 0.000 1.098 331 S CA -1.699 56.492 58.200 -0.016 0.000 0.999 331 S CB 2.160 65.351 63.200 -0.015 0.000 1.034 331 S HN -0.073 nan 8.310 nan 0.000 0.483 332 P HA 0.385 nan 4.420 nan 0.000 0.271 332 P C 0.111 177.412 177.300 0.002 0.000 1.218 332 P CA -0.586 62.514 63.100 -0.001 0.000 0.780 332 P CB 0.628 32.329 31.700 0.002 0.000 0.901 333 R N 0.096 120.597 120.500 0.001 0.000 2.282 333 R HA 0.140 4.481 4.340 0.003 0.000 0.195 333 R C 0.704 177.007 176.300 0.005 0.000 0.909 333 R CA 0.431 56.533 56.100 0.003 0.000 1.039 333 R CB 0.179 30.479 30.300 0.001 0.000 1.015 333 R HN 0.581 nan 8.270 nan 0.000 0.513 334 Q N 0.275 120.078 119.800 0.005 0.000 2.260 334 Q HA 0.448 4.789 4.340 0.003 0.000 0.238 334 Q C -0.323 175.683 176.000 0.009 0.000 0.948 334 Q CA -0.354 55.453 55.803 0.007 0.000 0.895 334 Q CB 1.437 30.179 28.738 0.006 0.000 1.218 334 Q HN 0.045 nan 8.270 nan 0.000 0.470 335 A N 1.811 124.638 122.820 0.011 0.000 2.351 335 A HA 0.378 4.700 4.320 0.003 0.000 0.257 335 A C 0.076 177.668 177.584 0.014 0.000 1.087 335 A CA -0.461 51.584 52.037 0.014 0.000 0.798 335 A CB 0.152 19.161 19.000 0.015 0.000 1.033 335 A HN 0.671 nan 8.150 nan 0.000 0.488 336 L N 1.481 122.714 121.223 0.016 0.000 2.461 336 L HA 0.186 4.527 4.340 0.003 0.000 0.272 336 L C -0.234 176.645 176.870 0.016 0.000 1.197 336 L CA -0.419 54.429 54.840 0.015 0.000 0.836 336 L CB 0.564 42.633 42.059 0.016 0.000 1.105 336 L HN 0.404 nan 8.230 nan 0.000 0.477 337 V N 2.099 122.021 119.914 0.014 0.000 2.406 337 V HA 0.144 4.265 4.120 0.003 0.000 0.272 337 V C 0.386 176.491 176.094 0.017 0.000 1.043 337 V CA -0.377 61.932 62.300 0.015 0.000 0.915 337 V CB 1.269 33.099 31.823 0.013 0.000 0.988 337 V HN 0.785 nan 8.190 nan 0.000 0.466 338 S N 6.437 122.149 115.700 0.020 0.000 2.523 338 S HA 0.660 5.132 4.470 0.003 0.000 0.275 338 S C -0.133 174.481 174.600 0.023 0.000 1.281 338 S CA -0.331 57.883 58.200 0.023 0.000 1.050 338 S CB 0.458 63.674 63.200 0.026 0.000 0.937 338 S HN 0.706 nan 8.310 nan 0.000 0.492 339 I N 0.321 120.905 120.570 0.024 0.000 2.769 339 I HA 0.664 4.835 4.170 0.003 0.000 0.298 339 I C -2.682 173.453 176.117 0.030 0.000 1.128 339 I CA -2.697 58.618 61.300 0.024 0.000 1.031 339 I CB 1.658 39.670 38.000 0.021 0.000 1.235 339 I HN 0.327 nan 8.210 nan 0.000 0.423 340 P HA 0.226 nan 4.420 nan 0.000 0.271 340 P C -1.047 176.276 177.300 0.038 0.000 1.218 340 P CA -0.111 63.010 63.100 0.034 0.000 0.780 340 P CB 0.675 32.393 31.700 0.030 0.000 0.901 341 Q N 0.761 120.591 119.800 0.049 0.000 2.337 341 Q HA 0.361 4.702 4.340 0.003 0.000 0.270 341 Q C 0.410 176.440 176.000 0.050 0.000 1.002 341 Q CA 0.200 56.041 55.803 0.062 0.000 0.888 341 Q CB 0.541 29.337 28.738 0.097 0.000 1.222 341 Q HN 0.668 nan 8.270 nan 0.000 0.400 342 S N 0.921 116.651 115.700 0.049 0.000 2.732 342 S HA 0.368 4.840 4.470 0.003 0.000 0.293 342 S C 0.544 175.170 174.600 0.044 0.000 1.159 342 S CA -0.923 57.300 58.200 0.038 0.000 0.847 342 S CB 0.483 63.699 63.200 0.027 0.000 1.169 342 S HN 0.745 nan 8.310 nan 0.000 0.501 343 I N 1.265 121.854 120.570 0.033 0.000 2.530 343 I HA -0.164 4.007 4.170 0.003 0.000 0.257 343 I C 2.004 178.137 176.117 0.028 0.000 1.179 343 I CA 1.443 62.762 61.300 0.032 0.000 1.440 343 I CB -0.276 37.736 38.000 0.020 0.000 1.087 343 I HN 0.733 nan 8.210 nan 0.000 0.440 344 S N 0.391 116.104 115.700 0.022 0.000 2.383 344 S HA -0.159 4.312 4.470 0.003 0.000 0.227 344 S C 1.655 176.262 174.600 0.011 0.000 1.026 344 S CA 1.511 59.719 58.200 0.013 0.000 0.981 344 S CB -0.091 63.116 63.200 0.011 0.000 0.818 344 S HN 0.513 nan 8.310 nan 0.000 0.472 345 E N 0.197 120.410 120.200 0.022 0.000 2.340 345 E HA 0.033 4.385 4.350 0.003 0.000 0.194 345 E C 1.963 178.571 176.600 0.014 0.000 0.996 345 E CA 0.921 57.328 56.400 0.011 0.000 0.869 345 E CB -0.107 29.608 29.700 0.024 0.000 0.835 345 E HN 0.573 nan 8.360 nan 0.000 0.493 346 T N -1.665 112.941 114.554 0.087 0.000 3.144 346 T HA 0.093 4.445 4.350 0.003 0.000 0.249 346 T C 0.744 175.546 174.700 0.170 0.000 1.089 346 T CA 0.230 62.460 62.100 0.217 0.000 0.989 346 T CB -0.352 68.697 68.868 0.301 0.000 0.992 346 T HN 0.118 nan 8.240 nan 0.000 0.540 347 T N -2.205 112.383 114.554 0.057 0.000 2.926 347 T HA 0.820 5.172 4.350 0.003 0.000 0.289 347 T C -0.054 174.634 174.700 -0.020 0.000 1.054 347 T CA -0.468 61.650 62.100 0.031 0.000 1.015 347 T CB 1.931 70.810 68.868 0.018 0.000 1.167 347 T HN 0.562 nan 8.240 nan 0.000 0.526 348 G N 0.401 109.179 108.800 -0.038 0.000 2.506 348 G HA2 0.624 4.586 3.960 0.003 0.000 0.292 348 G HA3 0.624 4.586 3.960 0.003 0.000 0.292 348 G C -3.170 171.653 174.900 -0.128 0.000 1.425 348 G CA -1.070 43.990 45.100 -0.066 0.000 0.788 348 G HN 0.796 nan 8.290 nan 0.000 0.490 349 P HA 0.271 nan 4.420 nan 0.000 0.271 349 P C -1.054 175.890 177.300 -0.593 0.000 1.218 349 P CA -0.434 62.386 63.100 -0.466 0.000 0.780 349 P CB 1.152 32.419 31.700 -0.722 0.000 0.901 350 N N 1.539 119.877 118.700 -0.602 0.000 2.407 350 N HA 0.207 4.949 4.740 0.003 0.000 0.277 350 N C -0.815 174.383 175.510 -0.520 0.000 0.995 350 N CA -0.558 52.241 53.050 -0.417 0.000 0.903 350 N CB 0.381 38.725 38.487 -0.238 0.000 1.218 350 N HN 0.140 nan 8.380 nan 0.000 0.487 351 F N 1.396 121.346 119.950 -0.000 0.000 2.668 351 F HA 0.260 4.789 4.527 0.002 0.000 0.297 351 F C 1.984 177.829 175.800 0.075 0.000 1.124 351 F CA -0.318 57.702 58.000 0.033 0.000 1.353 351 F CB 0.146 39.217 39.000 0.118 0.000 0.992 351 F HN 0.406 nan 8.300 nan 0.000 0.524 352 S N -0.669 115.064 115.700 0.056 0.000 2.383 352 S HA -0.221 4.250 4.470 0.003 0.000 0.229 352 S C 1.330 176.021 174.600 0.152 0.000 1.030 352 S CA 1.477 59.714 58.200 0.060 0.000 1.002 352 S CB -0.517 62.612 63.200 -0.119 0.000 0.829 352 S HN 0.613 nan 8.310 nan 0.000 0.467 353 H N -0.595 118.530 119.070 0.092 0.000 2.517 353 H HA 0.338 4.895 4.556 0.003 0.000 0.282 353 H C -0.024 175.280 175.328 -0.041 0.000 1.023 353 H CA -0.737 55.331 56.048 0.034 0.000 1.169 353 H CB 0.131 29.901 29.762 0.013 0.000 1.454 353 H HN 0.159 nan 8.280 nan 0.000 0.556 354 L N 1.668 122.860 121.223 -0.051 0.000 2.416 354 L HA 0.229 4.571 4.340 0.003 0.000 0.272 354 L C 0.909 177.440 176.870 -0.565 0.000 1.161 354 L CA -0.024 54.604 54.840 -0.353 0.000 0.845 354 L CB 0.733 42.508 42.059 -0.474 0.000 1.119 354 L HN 0.151 nan 8.230 nan 0.000 0.464 355 G N 5.046 113.627 108.800 -0.365 0.000 2.621 355 G HA2 0.286 4.247 3.960 0.003 0.000 0.306 355 G HA3 0.286 4.247 3.960 0.003 0.000 0.306 355 G C -0.564 174.206 174.900 -0.218 0.000 0.893 355 G CA -0.390 44.586 45.100 -0.206 0.000 1.486 355 G HN 0.432 nan 8.290 nan 0.000 0.477 356 F N 1.538 121.515 119.950 0.045 0.000 2.412 356 F HA 0.455 4.984 4.527 0.003 0.000 0.348 356 F C 1.330 177.147 175.800 0.029 0.000 1.102 356 F CA -0.391 57.633 58.000 0.041 0.000 1.196 356 F CB 1.125 40.149 39.000 0.041 0.000 1.144 356 F HN 0.439 nan 8.300 nan 0.000 0.541 357 G N 0.720 109.651 108.800 0.218 0.000 2.606 357 G HA2 0.387 4.349 3.960 0.003 0.000 0.252 357 G HA3 0.387 4.349 3.960 0.003 0.000 0.252 357 G C 0.749 175.708 174.900 0.099 0.000 1.206 357 G CA -0.202 44.967 45.100 0.114 0.000 0.861 357 G HN 0.911 nan 8.290 nan 0.000 0.561 358 A N 0.057 122.848 122.820 -0.048 0.000 2.019 358 A HA -0.023 4.298 4.320 0.003 0.000 0.219 358 A C 1.409 178.900 177.584 -0.155 0.000 1.164 358 A CA 1.164 53.095 52.037 -0.177 0.000 0.644 358 A CB -0.256 18.516 19.000 -0.380 0.000 0.805 358 A HN 0.634 nan 8.150 nan 0.000 0.449 359 H N -0.917 118.261 119.070 0.180 0.000 2.467 359 H HA 0.164 4.721 4.556 0.002 0.000 0.275 359 H C 0.115 175.536 175.328 0.156 0.000 1.131 359 H CA -0.334 55.786 56.048 0.120 0.000 0.989 359 H CB 0.035 29.827 29.762 0.049 0.000 1.696 359 H HN 0.371 nan 8.280 nan 0.000 0.574 360 D N 0.449 121.066 120.400 0.362 0.000 2.149 360 D HA -0.147 4.495 4.640 0.003 0.000 0.198 360 D C 1.669 178.192 176.300 0.373 0.000 0.990 360 D CA 1.391 55.590 54.000 0.331 0.000 0.839 360 D CB -0.041 40.955 40.800 0.327 0.000 0.948 360 D HN 0.765 nan 8.370 nan 0.000 0.460 361 H N -2.458 116.754 119.070 0.236 0.000 2.520 361 H HA 0.310 4.868 4.556 0.002 0.000 0.284 361 H C -0.465 175.068 175.328 0.340 0.000 1.037 361 H CA -0.434 55.830 56.048 0.361 0.000 1.168 361 H CB 0.276 30.088 29.762 0.084 0.000 1.497 361 H HN -0.215 nan 8.280 nan 0.000 0.547 362 D N 1.203 121.483 120.400 -0.200 0.000 2.438 362 D HA 0.089 4.730 4.640 0.003 0.000 0.257 362 D C 0.381 176.684 176.300 0.005 0.000 1.148 362 D CA -0.620 53.286 54.000 -0.157 0.000 0.902 362 D CB 0.899 41.534 40.800 -0.275 0.000 1.062 362 D HN 0.208 nan 8.370 nan 0.000 0.518 363 L N 2.885 124.147 121.223 0.066 0.000 2.549 363 L HA -0.023 4.319 4.340 0.003 0.000 0.229 363 L C 1.917 178.867 176.870 0.134 0.000 1.158 363 L CA 0.559 55.433 54.840 0.056 0.000 0.842 363 L CB -0.331 41.756 42.059 0.046 0.000 0.952 363 L HN 0.428 nan 8.230 nan 0.000 0.452 364 L N -1.450 119.837 121.223 0.108 0.000 2.341 364 L HA 0.014 4.355 4.340 0.003 0.000 0.214 364 L C 1.678 178.577 176.870 0.048 0.000 1.115 364 L CA 1.469 56.371 54.840 0.103 0.000 0.820 364 L CB -0.106 41.989 42.059 0.059 0.000 0.944 364 L HN 0.217 nan 8.230 nan 0.000 0.452 365 L N -1.322 119.894 121.223 -0.013 0.000 3.039 365 L HA 0.189 4.530 4.340 0.003 0.000 0.269 365 L C 1.115 177.985 176.870 -0.000 0.000 1.169 365 L CA 0.007 54.803 54.840 -0.074 0.000 0.986 365 L CB -0.098 41.762 42.059 -0.332 0.000 1.377 365 L HN 0.223 nan 8.230 nan 0.000 0.575 366 N N 0.499 119.238 118.700 0.064 0.000 2.449 366 N HA -0.024 4.718 4.740 0.003 0.000 0.191 366 N C -0.059 175.540 175.510 0.147 0.000 1.161 366 N CA 0.187 53.307 53.050 0.118 0.000 0.863 366 N CB 0.115 38.681 38.487 0.131 0.000 0.980 366 N HN 0.287 nan 8.380 nan 0.000 0.458 372 L N 1.892 123.144 121.223 0.049 0.000 2.329 372 L HA 0.684 5.026 4.340 0.003 0.000 0.279 372 L C -1.963 174.940 176.870 0.056 0.000 1.014 372 L CA -2.034 52.836 54.840 0.049 0.000 0.814 372 L CB 1.742 43.816 42.059 0.025 0.000 1.257 372 L HN 0.325 nan 8.230 nan 0.000 0.424 373 P HA 0.214 nan 4.420 nan 0.000 0.270 373 P C -0.669 176.611 177.300 -0.033 0.000 1.223 373 P CA -0.050 63.076 63.100 0.044 0.000 0.785 373 P CB 0.501 32.238 31.700 0.062 0.000 0.923 374 I N 0.781 121.308 120.570 -0.071 0.000 2.331 374 I HA 0.626 4.797 4.170 0.003 0.000 0.292 374 I C 0.928 176.957 176.117 -0.147 0.000 0.998 374 I CA 0.436 61.687 61.300 -0.082 0.000 1.267 374 I CB 0.752 38.717 38.000 -0.058 0.000 1.386 374 I HN 0.575 nan 8.210 nan 0.000 0.476 375 G N 4.615 113.338 108.800 -0.127 0.000 2.368 375 G HA2 0.015 3.977 3.960 0.003 0.000 0.302 375 G HA3 0.015 3.977 3.960 0.003 0.000 0.302 375 G C -1.427 173.398 174.900 -0.126 0.000 1.329 375 G CA -1.014 43.990 45.100 -0.160 0.000 0.935 375 G HN 0.543 nan 8.290 nan 0.000 0.590 376 E N 0.598 120.718 120.200 -0.133 0.000 2.299 376 E HA 0.312 4.663 4.350 0.003 0.000 0.272 376 E C 0.295 176.853 176.600 -0.070 0.000 1.043 376 E CA 0.030 56.376 56.400 -0.090 0.000 0.895 376 E CB 0.746 30.385 29.700 -0.101 0.000 1.011 376 E HN 0.375 nan 8.360 nan 0.000 0.432 377 R N 3.399 123.883 120.500 -0.028 0.000 2.298 377 R HA 0.400 4.742 4.340 0.003 0.000 0.310 377 R C 0.210 176.540 176.300 0.050 0.000 1.068 377 R CA -0.034 56.070 56.100 0.007 0.000 0.957 377 R CB 0.153 30.461 30.300 0.014 0.000 1.003 377 R HN 0.541 nan 8.270 nan 0.000 0.454 378 I N -1.219 119.403 120.570 0.086 0.000 3.095 378 I HA 0.556 4.727 4.170 0.003 0.000 0.310 378 I C -0.987 175.244 176.117 0.190 0.000 1.196 378 I CA -1.270 60.128 61.300 0.164 0.000 0.985 378 I CB 2.141 40.287 38.000 0.244 0.000 1.250 378 I HN 0.421 nan 8.210 nan 0.000 0.446 379 I N 3.757 124.460 120.570 0.222 0.000 2.404 379 I HA 0.454 4.626 4.170 0.003 0.000 0.293 379 I C -0.835 175.468 176.117 0.310 0.000 0.992 379 I CA -1.084 60.353 61.300 0.228 0.000 1.149 379 I CB 2.101 40.193 38.000 0.152 0.000 1.315 379 I HN 0.306 nan 8.210 nan 0.000 0.446 380 V N 6.037 126.174 119.914 0.373 0.000 2.334 380 V HA 0.740 4.862 4.120 0.003 0.000 0.281 380 V C 0.121 176.456 176.094 0.401 0.000 1.016 380 V CA -0.276 62.300 62.300 0.462 0.000 0.832 380 V CB 1.099 33.269 31.823 0.577 0.000 0.999 380 V HN 0.847 nan 8.190 nan 0.000 0.439 381 A N 3.677 126.605 122.820 0.181 0.000 2.527 381 A HA 1.082 5.403 4.320 0.003 0.000 0.293 381 A C -0.014 177.402 177.584 -0.280 0.000 1.117 381 A CA -0.074 51.851 52.037 -0.187 0.000 0.723 381 A CB 2.272 21.226 19.000 -0.075 0.000 1.313 381 A HN 1.404 nan 8.150 nan 0.000 0.411 382 G N -0.342 108.089 108.800 -0.615 0.000 2.321 382 G HA2 0.531 4.493 3.960 0.003 0.000 0.296 382 G HA3 0.531 4.493 3.960 0.003 0.000 0.296 382 G C -1.559 173.205 174.900 -0.227 0.000 1.287 382 G CA -0.677 44.273 45.100 -0.250 0.000 0.846 382 G HN 0.779 nan 8.290 nan 0.000 0.508 383 R N -1.092 119.338 120.500 -0.116 0.000 2.807 383 R HA 0.712 5.054 4.340 0.003 0.000 0.276 383 R C -1.368 174.887 176.300 -0.074 0.000 0.979 383 R CA -0.649 55.296 56.100 -0.258 0.000 0.928 383 R CB 2.382 32.387 30.300 -0.491 0.000 1.191 383 R HN 0.390 nan 8.270 nan 0.000 0.471 384 V N 4.642 124.521 119.914 -0.057 0.000 2.357 384 V HA 0.397 4.518 4.120 0.003 0.000 0.284 384 V C -0.126 175.935 176.094 -0.055 0.000 1.018 384 V CA -0.519 61.769 62.300 -0.019 0.000 0.841 384 V CB 1.288 33.138 31.823 0.045 0.000 0.991 384 V HN 0.590 nan 8.190 nan 0.000 0.437 385 V N 1.740 121.624 119.914 -0.052 0.000 3.126 385 V HA 0.868 4.990 4.120 0.003 0.000 0.314 385 V C -0.731 175.364 176.094 0.000 0.000 1.138 385 V CA -0.802 61.478 62.300 -0.032 0.000 1.034 385 V CB 2.332 34.124 31.823 -0.052 0.000 1.075 385 V HN 0.767 nan 8.190 nan 0.000 0.442 386 D N 0.374 120.793 120.400 0.032 0.000 2.487 386 D HA 0.296 4.938 4.640 0.003 0.000 0.262 386 D C 0.727 177.028 176.300 0.001 0.000 1.130 386 D CA -0.447 53.588 54.000 0.058 0.000 1.038 386 D CB 1.306 42.188 40.800 0.138 0.000 1.142 386 D HN 0.622 nan 8.370 nan 0.000 0.575 387 Q N -1.184 118.576 119.800 -0.066 0.000 2.291 387 Q HA -0.153 4.189 4.340 0.003 0.000 0.206 387 Q C 1.054 176.899 176.000 -0.257 0.000 0.976 387 Q CA 1.272 56.945 55.803 -0.215 0.000 0.875 387 Q CB -0.319 28.228 28.738 -0.318 0.000 0.927 387 Q HN 0.523 nan 8.270 nan 0.000 0.450 388 Y N -0.955 119.332 120.300 -0.022 0.000 2.544 388 Y HA 0.109 4.661 4.550 0.003 0.000 0.286 388 Y C 1.701 177.586 175.900 -0.025 0.000 1.141 388 Y CA 0.722 58.808 58.100 -0.024 0.000 1.299 388 Y CB 0.430 38.877 38.460 -0.022 0.000 1.030 388 Y HN 0.209 nan 8.280 nan 0.000 0.543 389 G N 0.291 109.140 108.800 0.082 0.000 2.176 389 G HA2 -0.298 3.664 3.960 0.003 0.000 0.232 389 G HA3 -0.298 3.664 3.960 0.003 0.000 0.232 389 G C 0.314 175.234 174.900 0.035 0.000 0.986 389 G CA 0.026 45.147 45.100 0.035 0.000 0.643 389 G HN 0.343 nan 8.290 nan 0.000 0.522 390 K N 1.408 121.848 120.400 0.066 0.000 2.298 390 K HA 0.487 4.808 4.320 0.003 0.000 0.280 390 K C -2.254 174.358 176.600 0.020 0.000 1.032 390 K CA -1.544 54.769 56.287 0.043 0.000 0.958 390 K CB 1.004 33.539 32.500 0.059 0.000 0.978 390 K HN 0.065 nan 8.250 nan 0.000 0.472 391 P HA 0.003 nan 4.420 nan 0.000 0.272 391 P C -1.142 176.159 177.300 0.002 0.000 1.223 391 P CA -0.458 62.623 63.100 -0.030 0.000 0.784 391 P CB 0.753 32.426 31.700 -0.046 0.000 0.923 392 V N 3.769 123.683 119.914 0.000 0.000 2.305 392 V HA 0.314 4.436 4.120 0.003 0.000 0.275 392 V C -2.121 173.993 176.094 0.034 0.000 1.020 392 V CA -1.721 60.599 62.300 0.035 0.000 0.811 392 V CB 1.137 32.992 31.823 0.053 0.000 1.031 392 V HN 0.563 nan 8.190 nan 0.000 0.439 393 P HA 0.368 nan 4.420 nan 0.000 0.282 393 P C -0.172 177.162 177.300 0.058 0.000 1.259 393 P CA -0.542 62.584 63.100 0.043 0.000 0.826 393 P CB 0.532 32.255 31.700 0.039 0.000 1.064 394 N N -2.560 116.177 118.700 0.062 0.000 2.727 394 N HA -0.146 4.596 4.740 0.003 0.000 0.249 394 N C -0.373 175.205 175.510 0.113 0.000 1.048 394 N CA 0.905 54.003 53.050 0.080 0.000 0.714 394 N CB -1.782 36.748 38.487 0.070 0.000 0.959 394 N HN 0.431 nan 8.380 nan 0.000 0.544 395 T N 0.158 114.780 114.554 0.114 0.000 2.925 395 T HA 0.581 4.932 4.350 0.003 0.000 0.285 395 T C -0.560 174.241 174.700 0.168 0.000 1.021 395 T CA -0.698 61.494 62.100 0.153 0.000 1.042 395 T CB 1.149 70.088 68.868 0.118 0.000 1.037 395 T HN 0.200 nan 8.240 nan 0.000 0.481 396 L N 5.095 126.456 121.223 0.231 0.000 2.265 396 L HA 0.616 4.957 4.340 0.003 0.000 0.288 396 L C -1.051 175.889 176.870 0.117 0.000 1.058 396 L CA -0.100 54.839 54.840 0.166 0.000 0.809 396 L CB 0.647 42.761 42.059 0.093 0.000 1.179 396 L HN 0.357 nan 8.230 nan 0.000 0.429 397 V N 5.193 125.174 119.914 0.112 0.000 2.448 397 V HA 0.538 4.660 4.120 0.003 0.000 0.295 397 V C -0.282 175.940 176.094 0.214 0.000 1.025 397 V CA -0.667 61.722 62.300 0.149 0.000 0.859 397 V CB 1.522 33.398 31.823 0.089 0.000 0.988 397 V HN 0.778 nan 8.190 nan 0.000 0.431 398 E N 4.594 124.872 120.200 0.129 0.000 2.288 398 E HA 0.834 5.185 4.350 0.003 0.000 0.268 398 E C -0.860 175.649 176.600 -0.152 0.000 0.885 398 E CA -0.858 55.579 56.400 0.063 0.000 0.767 398 E CB 2.549 32.308 29.700 0.099 0.000 1.220 398 E HN 0.751 nan 8.360 nan 0.000 0.427 399 M N 0.168 119.569 119.600 -0.331 0.000 2.575 399 M HA 0.776 5.258 4.480 0.003 0.000 0.284 399 M C -1.885 174.350 176.300 -0.108 0.000 1.253 399 M CA -0.695 54.241 55.300 -0.607 0.000 0.861 399 M CB 1.447 33.160 32.600 -1.478 0.000 1.733 399 M HN 0.585 nan 8.290 nan 0.000 0.462 400 W N 0.578 121.701 121.300 -0.295 0.000 3.296 400 W HA 0.820 5.482 4.660 0.003 0.000 0.314 400 W C -1.829 174.686 176.519 -0.007 0.000 1.238 400 W CA -0.404 56.857 57.345 -0.140 0.000 1.193 400 W CB 0.758 30.162 29.460 -0.092 0.000 1.383 400 W HN 1.180 nan 8.180 nan 0.000 0.545 401 Q N 1.809 121.657 119.800 0.079 0.000 2.814 401 Q HA 0.836 5.178 4.340 0.003 0.000 0.322 401 Q C -1.281 174.519 176.000 -0.333 0.000 0.861 401 Q CA -1.230 54.508 55.803 -0.108 0.000 0.773 401 Q CB 1.486 30.131 28.738 -0.154 0.000 1.423 401 Q HN 0.898 nan 8.270 nan 0.000 0.495 402 A N 0.736 123.126 122.820 -0.718 0.000 2.247 402 A HA 0.652 4.973 4.320 0.003 0.000 0.313 402 A C -0.370 177.073 177.584 -0.234 0.000 1.109 402 A CA -0.118 51.461 52.037 -0.763 0.000 0.890 402 A CB 0.166 18.598 19.000 -0.946 0.000 1.239 402 A HN 0.815 nan 8.150 nan 0.000 0.506 403 N N -1.128 117.463 118.700 -0.182 0.000 2.431 403 N HA 0.420 5.161 4.740 0.003 0.000 0.289 403 N C 0.858 176.180 175.510 -0.313 0.000 1.277 403 N CA 0.186 53.039 53.050 -0.327 0.000 0.972 403 N CB 0.102 38.475 38.487 -0.190 0.000 1.143 403 N HN 0.624 nan 8.380 nan 0.000 0.578 404 A N -1.324 121.283 122.820 -0.355 0.000 2.076 404 A HA 0.021 4.343 4.320 0.003 0.000 0.220 404 A C 1.813 179.326 177.584 -0.119 0.000 1.160 404 A CA 1.757 53.648 52.037 -0.244 0.000 0.653 404 A CB -1.498 17.361 19.000 -0.235 0.000 0.801 404 A HN 0.820 nan 8.150 nan 0.000 0.455 405 G N -2.324 106.439 108.800 -0.062 0.000 2.838 405 G HA2 0.379 4.340 3.960 0.003 0.000 0.210 405 G HA3 0.379 4.340 3.960 0.003 0.000 0.210 405 G C 1.055 176.074 174.900 0.198 0.000 1.153 405 G CA 0.482 45.613 45.100 0.052 0.000 0.778 405 G HN 1.636 nan 8.290 nan 0.000 0.539 406 G N -0.542 108.335 108.800 0.128 0.000 2.140 406 G HA2 -0.203 3.758 3.960 0.003 0.000 0.211 406 G HA3 -0.203 3.758 3.960 0.003 0.000 0.211 406 G C 0.129 175.245 174.900 0.360 0.000 1.013 406 G CA 0.108 45.342 45.100 0.224 0.000 0.705 406 G HN 0.651 nan 8.290 nan 0.000 0.508 407 R N -0.149 120.465 120.500 0.190 0.000 2.346 407 R HA 0.689 5.031 4.340 0.003 0.000 0.311 407 R C -0.587 175.761 176.300 0.080 0.000 0.983 407 R CA -0.926 55.322 56.100 0.245 0.000 0.880 407 R CB 0.305 30.700 30.300 0.159 0.000 1.100 407 R HN 0.164 nan 8.270 nan 0.000 0.453 408 Y N 2.436 122.808 120.300 0.119 0.000 2.323 408 Y HA 0.341 4.892 4.550 0.002 0.000 0.331 408 Y C 0.828 176.778 175.900 0.085 0.000 1.092 408 Y CA -0.399 57.737 58.100 0.059 0.000 1.150 408 Y CB 1.380 39.827 38.460 -0.021 0.000 1.200 408 Y HN 0.403 nan 8.280 nan 0.000 0.472 409 R N 4.154 124.768 120.500 0.190 0.000 3.710 409 R HA 0.093 4.435 4.340 0.003 0.000 0.201 409 R C -1.232 175.157 176.300 0.149 0.000 1.641 409 R CA 0.162 56.313 56.100 0.086 0.000 1.390 409 R CB -0.578 29.669 30.300 -0.089 0.000 1.341 409 R HN 0.660 nan 8.270 nan 0.000 0.728 410 H N 1.652 120.770 119.070 0.080 0.000 2.954 410 H HA 0.140 4.697 4.556 0.003 0.000 0.361 410 H C -0.034 175.322 175.328 0.046 0.000 1.122 410 H CA -0.616 55.455 56.048 0.039 0.000 1.217 410 H CB 1.507 31.273 29.762 0.007 0.000 1.776 410 H HN 0.263 nan 8.280 nan 0.000 0.533 411 K N 2.281 122.682 120.400 0.001 0.000 2.049 411 K HA -0.249 4.072 4.320 0.003 0.000 0.219 411 K C 1.175 177.900 176.600 0.207 0.000 1.056 411 K CA 2.340 58.666 56.287 0.065 0.000 0.946 411 K CB -0.103 32.379 32.500 -0.031 0.000 0.723 411 K HN 0.602 nan 8.250 nan 0.000 0.453 412 N N 0.832 119.771 118.700 0.398 0.000 2.585 412 N HA -0.111 4.631 4.740 0.003 0.000 0.188 412 N C 0.005 175.623 175.510 0.180 0.000 1.102 412 N CA -0.061 53.132 53.050 0.238 0.000 0.920 412 N CB -0.002 38.593 38.487 0.179 0.000 0.963 412 N HN 0.165 nan 8.380 nan 0.000 0.447 413 D N 0.632 121.168 120.400 0.226 0.000 2.336 413 D HA 0.100 4.742 4.640 0.003 0.000 0.249 413 D C 0.260 176.701 176.300 0.236 0.000 1.213 413 D CA -0.225 53.925 54.000 0.251 0.000 0.870 413 D CB 0.543 41.527 40.800 0.306 0.000 1.076 413 D HN -0.110 nan 8.370 nan 0.000 0.483 414 R N 3.034 123.673 120.500 0.232 0.000 2.468 414 R HA 0.077 4.418 4.340 0.003 0.000 0.280 414 R C -0.260 176.169 176.300 0.215 0.000 0.963 414 R CA -0.660 55.547 56.100 0.179 0.000 1.083 414 R CB -1.168 29.207 30.300 0.125 0.000 1.200 414 R HN 0.451 nan 8.270 nan 0.000 0.541 415 Y N 2.669 123.051 120.300 0.137 0.000 2.597 415 Y HA -0.064 4.488 4.550 0.003 0.000 0.336 415 Y C 1.709 177.663 175.900 0.090 0.000 1.216 415 Y CA -0.692 57.463 58.100 0.091 0.000 1.463 415 Y CB 0.808 39.351 38.460 0.139 0.000 1.303 415 Y HN 0.081 nan 8.280 nan 0.000 0.576 416 L N 3.765 124.791 121.223 -0.329 0.000 2.353 416 L HA 0.123 4.465 4.340 0.003 0.000 0.220 416 L C 0.767 177.353 176.870 -0.472 0.000 1.133 416 L CA 1.089 55.725 54.840 -0.340 0.000 0.798 416 L CB -1.155 40.794 42.059 -0.182 0.000 0.922 416 L HN 0.682 nan 8.230 nan 0.000 0.445 417 A N 2.330 124.609 122.820 -0.902 0.000 2.511 417 A HA 0.423 4.745 4.320 0.003 0.000 0.242 417 A C -2.082 175.397 177.584 -0.175 0.000 1.069 417 A CA -0.966 50.799 52.037 -0.454 0.000 0.763 417 A CB -0.611 18.171 19.000 -0.363 0.000 1.001 417 A HN 0.317 nan 8.150 nan 0.000 0.498 418 P HA 0.304 nan 4.420 nan 0.000 0.274 418 P C -0.390 176.911 177.300 0.002 0.000 1.246 418 P CA -0.277 62.804 63.100 -0.032 0.000 0.795 418 P CB 0.615 32.301 31.700 -0.024 0.000 1.006 419 L N 0.941 122.178 121.223 0.024 0.000 2.439 419 L HA 0.271 4.612 4.340 0.003 0.000 0.261 419 L C 0.909 177.802 176.870 0.039 0.000 1.153 419 L CA -0.111 54.753 54.840 0.041 0.000 0.808 419 L CB 0.270 42.360 42.059 0.052 0.000 1.126 419 L HN 0.373 nan 8.230 nan 0.000 0.460 420 D N 2.388 122.819 120.400 0.053 0.000 2.414 420 D HA 0.208 4.849 4.640 0.003 0.000 0.232 420 D C -1.728 174.646 176.300 0.124 0.000 1.070 420 D CA -2.140 51.901 54.000 0.069 0.000 0.839 420 D CB 1.791 42.618 40.800 0.045 0.000 1.079 420 D HN 0.142 nan 8.370 nan 0.000 0.521 421 P HA -0.153 nan 4.420 nan 0.000 0.217 421 P C -0.001 177.502 177.300 0.339 0.000 1.148 421 P CA 1.121 64.349 63.100 0.214 0.000 0.834 421 P CB 0.241 32.023 31.700 0.136 0.000 0.783 422 N N -2.001 116.864 118.700 0.275 0.000 2.251 422 N HA 0.175 4.916 4.740 0.003 0.000 0.217 422 N C -0.541 175.215 175.510 0.409 0.000 1.124 422 N CA -0.226 53.029 53.050 0.342 0.000 0.843 422 N CB -0.125 38.480 38.487 0.198 0.000 1.024 422 N HN 0.091 nan 8.380 nan 0.000 0.501 423 F N -0.392 119.577 119.950 0.031 0.000 2.539 423 F HA 0.593 5.121 4.527 0.003 0.000 0.318 423 F C 0.946 176.270 175.800 -0.793 0.000 1.135 423 F CA -0.974 56.896 58.000 -0.216 0.000 0.915 423 F CB 1.446 40.358 39.000 -0.146 0.000 1.176 423 F HN -0.061 nan 8.300 nan 0.000 0.440 424 G N 1.902 109.899 108.800 -1.338 0.000 2.641 424 G HA2 0.374 4.335 3.960 0.003 0.000 0.211 424 G HA3 0.374 4.335 3.960 0.003 0.000 0.211 424 G C 0.936 175.278 174.900 -0.930 0.000 1.190 424 G CA 0.281 44.623 45.100 -1.265 0.000 0.842 424 G HN 1.712 nan 8.290 nan 0.000 0.585 425 G N -1.427 106.698 108.800 -1.125 0.000 2.135 425 G HA2 -0.019 3.942 3.960 0.003 0.000 0.183 425 G HA3 -0.019 3.942 3.960 0.003 0.000 0.183 425 G C -0.249 174.501 174.900 -0.250 0.000 1.004 425 G CA -0.004 44.688 45.100 -0.680 0.000 0.677 425 G HN 1.058 nan 8.290 nan 0.000 0.512 426 V N -0.278 119.505 119.914 -0.219 0.000 2.588 426 V HA 0.948 5.070 4.120 0.003 0.000 0.304 426 V C 0.585 176.643 176.094 -0.060 0.000 1.042 426 V CA -0.033 62.220 62.300 -0.079 0.000 0.877 426 V CB 1.801 33.595 31.823 -0.048 0.000 0.996 426 V HN 1.133 nan 8.190 nan 0.000 0.425 427 G N 3.665 112.423 108.800 -0.069 0.000 2.690 427 G HA2 0.857 4.818 3.960 0.003 0.000 0.293 427 G HA3 0.857 4.818 3.960 0.003 0.000 0.293 427 G C -1.339 173.647 174.900 0.143 0.000 1.399 427 G CA -1.011 44.113 45.100 0.041 0.000 0.890 427 G HN 0.884 nan 8.290 nan 0.000 0.485 428 R N -1.434 119.325 120.500 0.432 0.000 2.626 428 R HA 0.780 5.121 4.340 0.003 0.000 0.274 428 R C -1.422 175.091 176.300 0.356 0.000 1.031 428 R CA -0.825 55.518 56.100 0.405 0.000 0.898 428 R CB 1.437 31.897 30.300 0.266 0.000 1.222 428 R HN 0.859 nan 8.270 nan 0.000 0.455 429 C N 2.906 122.293 119.300 0.144 0.000 2.891 429 C HA 0.617 5.078 4.460 0.003 0.000 0.342 429 C C -1.493 173.358 174.990 -0.232 0.000 1.126 429 C CA -0.780 58.102 59.018 -0.227 0.000 1.322 429 C CB 1.526 28.970 27.740 -0.494 0.000 1.763 429 C HN 0.945 nan 8.230 nan 0.000 0.491 430 L N 5.593 126.560 121.223 -0.426 0.000 2.275 430 L HA 0.622 4.963 4.340 0.003 0.000 0.288 430 L C 1.047 177.852 176.870 -0.108 0.000 1.046 430 L CA 0.598 55.299 54.840 -0.231 0.000 0.805 430 L CB 1.739 43.559 42.059 -0.399 0.000 1.193 430 L HN 0.956 nan 8.230 nan 0.000 0.426 431 T N 0.440 114.999 114.554 0.009 0.000 2.855 431 T HA 0.241 4.593 4.350 0.003 0.000 0.314 431 T C 0.080 174.802 174.700 0.036 0.000 1.077 431 T CA -0.475 61.660 62.100 0.058 0.000 1.095 431 T CB 0.437 69.365 68.868 0.099 0.000 0.987 431 T HN 0.700 nan 8.240 nan 0.000 0.546 432 D N 0.458 120.895 120.400 0.063 0.000 2.478 432 D HA 0.228 4.869 4.640 0.003 0.000 0.269 432 D C 1.236 177.577 176.300 0.067 0.000 1.232 432 D CA -0.803 53.234 54.000 0.062 0.000 1.059 432 D CB 0.002 40.851 40.800 0.082 0.000 1.104 432 D HN 0.394 nan 8.370 nan 0.000 0.566 433 S N -1.120 114.619 115.700 0.065 0.000 2.465 433 S HA -0.127 4.344 4.470 0.003 0.000 0.241 433 S C 0.788 175.425 174.600 0.063 0.000 1.000 433 S CA 0.951 59.185 58.200 0.057 0.000 0.964 433 S CB -0.252 62.979 63.200 0.051 0.000 0.763 433 S HN 0.501 nan 8.310 nan 0.000 0.512 434 D N -0.101 120.360 120.400 0.102 0.000 2.363 434 D HA 0.244 4.886 4.640 0.003 0.000 0.214 434 D C 1.283 177.528 176.300 -0.091 0.000 1.093 434 D CA 0.457 54.512 54.000 0.093 0.000 0.837 434 D CB 0.567 41.543 40.800 0.293 0.000 0.948 434 D HN 0.465 nan 8.370 nan 0.000 0.507 435 G N 1.017 109.780 108.800 -0.061 0.000 2.143 435 G HA2 -0.295 3.666 3.960 0.003 0.000 0.249 435 G HA3 -0.295 3.666 3.960 0.003 0.000 0.249 435 G C -0.039 174.745 174.900 -0.195 0.000 0.981 435 G CA -0.087 44.937 45.100 -0.126 0.000 0.665 435 G HN 0.276 nan 8.290 nan 0.000 0.528 436 Y N -0.077 120.241 120.300 0.031 0.000 2.301 436 Y HA 0.608 5.159 4.550 0.002 0.000 0.325 436 Y C 0.652 176.570 175.900 0.029 0.000 1.203 436 Y CA -0.125 57.967 58.100 -0.013 0.000 1.255 436 Y CB 0.796 39.218 38.460 -0.065 0.000 1.232 436 Y HN 0.468 nan 8.280 nan 0.000 0.501 437 Y N -1.192 119.184 120.300 0.127 0.000 2.615 437 Y HA 0.819 5.371 4.550 0.002 0.000 0.341 437 Y C -1.076 174.808 175.900 -0.027 0.000 1.089 437 Y CA -1.508 56.573 58.100 -0.033 0.000 1.049 437 Y CB 1.740 40.169 38.460 -0.051 0.000 1.296 437 Y HN 0.503 nan 8.280 nan 0.000 0.470 438 S N 1.095 116.740 115.700 -0.093 0.000 2.556 438 S HA 0.764 5.235 4.470 0.003 0.000 0.280 438 S C -2.057 172.469 174.600 -0.124 0.000 1.141 438 S CA -0.729 57.437 58.200 -0.058 0.000 0.883 438 S CB 0.769 63.960 63.200 -0.015 0.000 1.103 438 S HN 0.680 nan 8.310 nan 0.000 0.453 439 F N 1.071 121.237 119.950 0.361 0.000 2.603 439 F HA 0.757 5.285 4.527 0.002 0.000 0.317 439 F C 0.342 176.262 175.800 0.200 0.000 1.066 439 F CA -0.784 57.389 58.000 0.289 0.000 0.941 439 F CB 2.070 41.225 39.000 0.258 0.000 1.291 439 F HN 0.766 nan 8.300 nan 0.000 0.472 440 R N 1.155 121.857 120.500 0.336 0.000 2.502 440 R HA 0.653 4.995 4.340 0.003 0.000 0.300 440 R C -1.243 175.171 176.300 0.190 0.000 0.984 440 R CA -0.002 56.220 56.100 0.205 0.000 0.882 440 R CB 1.994 32.360 30.300 0.109 0.000 1.180 440 R HN 0.909 nan 8.270 nan 0.000 0.444 441 T N 2.875 117.539 114.554 0.183 0.000 2.612 441 T HA 0.542 4.894 4.350 0.003 0.000 0.296 441 T C -1.438 173.316 174.700 0.090 0.000 1.148 441 T CA -0.524 61.687 62.100 0.185 0.000 1.077 441 T CB 0.730 69.718 68.868 0.199 0.000 1.591 441 T HN 0.516 nan 8.240 nan 0.000 0.479 442 I N 0.001 120.569 120.570 -0.003 0.000 2.646 442 I HA 0.692 4.863 4.170 0.003 0.000 0.299 442 I C -0.325 175.662 176.117 -0.217 0.000 1.036 442 I CA -1.029 60.170 61.300 -0.167 0.000 1.074 442 I CB 1.509 39.311 38.000 -0.330 0.000 1.258 442 I HN 0.576 nan 8.210 nan 0.000 0.430 443 K N 6.106 126.352 120.400 -0.256 0.000 2.412 443 K HA 0.318 4.640 4.320 0.003 0.000 0.284 443 K C -2.246 174.122 176.600 -0.387 0.000 1.046 443 K CA -1.335 54.700 56.287 -0.420 0.000 0.999 443 K CB 0.433 32.602 32.500 -0.551 0.000 0.941 443 K HN 0.528 nan 8.250 nan 0.000 0.474 444 P HA 0.096 nan 4.420 nan 0.000 0.274 444 P C -0.308 176.849 177.300 -0.238 0.000 1.237 444 P CA -0.383 62.541 63.100 -0.295 0.000 0.793 444 P CB 1.022 32.550 31.700 -0.286 0.000 0.977 445 G N 1.336 110.047 108.800 -0.149 0.000 2.462 445 G HA2 0.532 4.494 3.960 0.003 0.000 0.319 445 G HA3 0.532 4.494 3.960 0.003 0.000 0.319 445 G C -2.704 172.245 174.900 0.082 0.000 1.171 445 G CA -1.667 43.414 45.100 -0.031 0.000 0.920 445 G HN 0.300 nan 8.290 nan 0.000 0.499 446 P HA 0.131 nan 4.420 nan 0.000 0.269 446 P C -1.331 176.236 177.300 0.445 0.000 1.215 446 P CA 0.103 63.387 63.100 0.308 0.000 0.780 446 P CB 0.396 32.256 31.700 0.266 0.000 0.898 447 Y N 3.106 123.589 120.300 0.305 0.000 2.346 447 Y HA 0.452 5.003 4.550 0.002 0.000 0.332 447 Y C -2.723 173.161 175.900 -0.026 0.000 0.985 447 Y CA -2.860 55.299 58.100 0.099 0.000 1.112 447 Y CB 1.720 40.295 38.460 0.191 0.000 1.170 447 Y HN 0.271 nan 8.280 nan 0.000 0.447 448 P HA 0.222 nan 4.420 nan 0.000 0.284 448 P C -1.230 175.546 177.300 -0.873 0.000 1.253 448 P CA 0.111 62.378 63.100 -1.388 0.000 0.800 448 P CB 0.805 31.231 31.700 -2.124 0.000 0.961 449 W N 1.812 122.667 121.300 -0.741 0.000 3.118 449 W HA 0.434 5.095 4.660 0.002 0.000 0.328 449 W C -1.060 175.296 176.519 -0.272 0.000 1.239 449 W CA -1.185 55.907 57.345 -0.421 0.000 1.176 449 W CB 0.593 29.963 29.460 -0.150 0.000 1.433 449 W HN 0.171 nan 8.180 nan 0.000 0.562 450 R N 2.927 123.305 120.500 -0.204 0.000 2.612 450 R HA 0.090 4.432 4.340 0.003 0.000 0.273 450 R C -0.214 175.836 176.300 -0.418 0.000 1.376 450 R CA 0.197 56.123 56.100 -0.290 0.000 1.171 450 R CB 0.095 30.321 30.300 -0.124 0.000 1.151 450 R HN 0.512 nan 8.270 nan 0.000 0.560 451 N N 0.849 119.118 118.700 -0.719 0.000 3.153 451 N HA 0.143 4.884 4.740 0.003 0.000 0.177 451 N C 0.502 175.765 175.510 -0.413 0.000 1.389 451 N CA 0.334 52.965 53.050 -0.699 0.000 1.117 451 N CB 0.172 37.836 38.487 -1.371 0.000 1.201 451 N HN 0.374 nan 8.380 nan 0.000 0.503 452 G N -0.220 108.323 108.800 -0.429 0.000 2.588 452 G HA2 0.317 4.278 3.960 0.003 0.000 0.281 452 G HA3 0.317 4.278 3.960 0.003 0.000 0.281 452 G C -1.818 172.935 174.900 -0.244 0.000 1.236 452 G CA -0.707 44.249 45.100 -0.240 0.000 0.969 452 G HN 0.315 nan 8.290 nan 0.000 0.504 453 P HA -0.011 nan 4.420 nan 0.000 0.223 453 P C 0.495 177.723 177.300 -0.120 0.000 1.151 453 P CA 1.005 64.029 63.100 -0.126 0.000 0.787 453 P CB 0.365 32.022 31.700 -0.072 0.000 0.788 454 N N -0.238 118.402 118.700 -0.100 0.000 2.664 454 N HA 0.086 4.828 4.740 0.003 0.000 0.287 454 N C -1.453 174.074 175.510 0.028 0.000 1.869 454 N CA -0.199 52.850 53.050 -0.001 0.000 0.832 454 N CB -0.247 38.304 38.487 0.107 0.000 1.293 454 N HN -0.270 nan 8.380 nan 0.000 0.498 455 D N 0.276 120.536 120.400 -0.233 0.000 2.177 455 D HA 0.384 5.026 4.640 0.003 0.000 0.247 455 D C -0.694 175.482 176.300 -0.206 0.000 1.063 455 D CA 0.274 54.153 54.000 -0.203 0.000 0.867 455 D CB 0.715 41.147 40.800 -0.612 0.000 1.168 455 D HN 0.230 nan 8.370 nan 0.000 0.445 456 W N 1.912 123.322 121.300 0.182 0.000 2.900 456 W HA 0.324 4.986 4.660 0.003 0.000 0.336 456 W C 0.100 176.787 176.519 0.279 0.000 1.064 456 W CA -0.905 56.579 57.345 0.231 0.000 1.237 456 W CB 1.160 30.671 29.460 0.085 0.000 1.391 456 W HN -0.104 nan 8.180 nan 0.000 0.468 457 R N 2.975 123.746 120.500 0.452 0.000 2.390 457 R HA 0.345 4.687 4.340 0.003 0.000 0.291 457 R C -2.223 174.269 176.300 0.319 0.000 1.070 457 R CA -2.182 54.050 56.100 0.220 0.000 1.014 457 R CB -0.008 30.343 30.300 0.084 0.000 1.007 457 R HN 0.108 nan 8.270 nan 0.000 0.466 458 P HA 0.047 nan 4.420 nan 0.000 0.272 458 P C -0.642 176.912 177.300 0.423 0.000 1.240 458 P CA -0.354 62.889 63.100 0.239 0.000 0.791 458 P CB 0.430 32.187 31.700 0.094 0.000 0.978 459 A N 2.322 125.327 122.820 0.309 0.000 2.546 459 A HA 0.317 4.638 4.320 0.003 0.000 0.243 459 A C 0.406 178.241 177.584 0.418 0.000 1.063 459 A CA 0.563 52.743 52.037 0.239 0.000 0.757 459 A CB -0.794 18.245 19.000 0.065 0.000 0.991 459 A HN 0.806 nan 8.150 nan 0.000 0.503 460 H N -0.317 118.831 119.070 0.130 0.000 3.042 460 H HA 0.643 5.200 4.556 0.002 0.000 0.346 460 H C -1.923 173.260 175.328 -0.241 0.000 1.294 460 H CA -1.143 54.821 56.048 -0.141 0.000 1.141 460 H CB 0.896 30.464 29.762 -0.323 0.000 1.872 460 H HN 0.448 nan 8.280 nan 0.000 0.541 461 I N 2.379 122.716 120.570 -0.388 0.000 2.465 461 I HA 0.189 4.360 4.170 0.003 0.000 0.291 461 I C -0.026 175.801 176.117 -0.483 0.000 1.014 461 I CA -0.674 60.399 61.300 -0.379 0.000 1.093 461 I CB 1.760 39.638 38.000 -0.203 0.000 1.267 461 I HN 0.447 nan 8.210 nan 0.000 0.431 462 H N 5.708 124.370 119.070 -0.681 0.000 2.610 462 H HA 0.355 4.913 4.556 0.003 0.000 0.336 462 H C -1.122 173.650 175.328 -0.927 0.000 1.087 462 H CA 0.307 55.763 56.048 -0.988 0.000 1.405 462 H CB 1.201 29.695 29.762 -2.115 0.000 1.460 462 H HN 0.285 nan 8.280 nan 0.000 0.538 463 F N -0.072 119.560 119.950 -0.530 0.000 2.563 463 F HA 0.466 4.995 4.527 0.003 0.000 0.316 463 F C 0.569 176.345 175.800 -0.039 0.000 1.076 463 F CA -0.653 57.201 58.000 -0.244 0.000 0.921 463 F CB 2.435 41.372 39.000 -0.106 0.000 1.209 463 F HN 0.551 nan 8.300 nan 0.000 0.462 464 G N 2.628 111.582 108.800 0.258 0.000 2.666 464 G HA2 0.690 4.652 3.960 0.003 0.000 0.303 464 G HA3 0.690 4.652 3.960 0.003 0.000 0.303 464 G C -1.915 173.109 174.900 0.206 0.000 1.412 464 G CA -0.503 44.755 45.100 0.263 0.000 0.979 464 G HN 0.381 nan 8.290 nan 0.000 0.507 465 I N 1.667 122.341 120.570 0.172 0.000 2.466 465 I HA 0.298 4.470 4.170 0.003 0.000 0.289 465 I C 1.239 177.430 176.117 0.123 0.000 1.026 465 I CA -0.659 60.725 61.300 0.141 0.000 1.078 465 I CB 2.126 40.200 38.000 0.123 0.000 1.249 465 I HN 0.557 nan 8.210 nan 0.000 0.429 466 S N 4.266 120.050 115.700 0.140 0.000 2.325 466 S HA 0.387 4.859 4.470 0.003 0.000 0.214 466 S C 1.148 175.814 174.600 0.110 0.000 1.031 466 S CA 0.585 58.885 58.200 0.166 0.000 0.972 466 S CB -0.713 62.678 63.200 0.318 0.000 0.908 466 S HN 1.537 nan 8.310 nan 0.000 0.453 467 G N 1.757 110.623 108.800 0.110 0.000 2.741 467 G HA2 -0.142 3.819 3.960 0.003 0.000 0.222 467 G HA3 -0.142 3.819 3.960 0.003 0.000 0.222 467 G C -2.007 172.928 174.900 0.058 0.000 1.364 467 G CA -0.195 44.948 45.100 0.071 0.000 0.866 467 G HN 0.417 nan 8.290 nan 0.000 0.555 468 P HA 0.140 nan 4.420 nan 0.000 0.233 468 P C 0.733 178.037 177.300 0.007 0.000 1.167 468 P CA 1.829 64.974 63.100 0.074 0.000 0.770 468 P CB 0.113 31.933 31.700 0.199 0.000 0.837 469 S N -1.056 114.568 115.700 -0.127 0.000 2.643 469 S HA 0.352 4.824 4.470 0.003 0.000 0.270 469 S C 0.840 175.327 174.600 -0.187 0.000 1.166 469 S CA -0.746 57.341 58.200 -0.188 0.000 0.815 469 S CB 0.279 63.278 63.200 -0.335 0.000 1.139 469 S HN -0.017 nan 8.310 nan 0.000 0.472 470 I N -1.220 119.267 120.570 -0.137 0.000 3.001 470 I HA 0.264 4.436 4.170 0.003 0.000 0.268 470 I C 2.006 178.045 176.117 -0.130 0.000 1.267 470 I CA 0.957 62.204 61.300 -0.088 0.000 1.472 470 I CB -0.585 37.388 38.000 -0.045 0.000 1.089 470 I HN 0.663 nan 8.210 nan 0.000 0.468 471 A N 2.020 124.695 122.820 -0.242 0.000 1.968 471 A HA -0.125 4.196 4.320 0.003 0.000 0.217 471 A C 2.433 179.856 177.584 -0.269 0.000 1.169 471 A CA 2.058 53.933 52.037 -0.270 0.000 0.638 471 A CB -1.077 17.663 19.000 -0.433 0.000 0.812 471 A HN 0.627 nan 8.150 nan 0.000 0.446 472 T N -2.415 111.935 114.554 -0.340 0.000 3.057 472 T HA 0.120 4.471 4.350 0.003 0.000 0.254 472 T C 0.896 175.559 174.700 -0.061 0.000 1.094 472 T CA 0.528 62.515 62.100 -0.189 0.000 1.088 472 T CB -0.355 68.399 68.868 -0.190 0.000 0.934 472 T HN 0.325 nan 8.240 nan 0.000 0.497 473 K N 1.531 121.902 120.400 -0.050 0.000 2.527 473 K HA 0.320 4.641 4.320 0.003 0.000 0.278 473 K C -0.759 175.860 176.600 0.033 0.000 0.981 473 K CA -0.213 56.084 56.287 0.016 0.000 1.009 473 K CB 0.018 32.534 32.500 0.026 0.000 0.895 473 K HN 0.390 nan 8.250 nan 0.000 0.493 474 L N 4.426 125.692 121.223 0.071 0.000 2.556 474 L HA 0.554 4.896 4.340 0.003 0.000 0.257 474 L C -1.759 175.188 176.870 0.127 0.000 0.955 474 L CA -0.461 54.432 54.840 0.089 0.000 0.850 474 L CB 1.607 43.728 42.059 0.105 0.000 1.398 474 L HN 0.780 nan 8.230 nan 0.000 0.412 475 I N 2.945 123.594 120.570 0.132 0.000 2.465 475 I HA 0.689 4.861 4.170 0.003 0.000 0.291 475 I C -0.244 175.954 176.117 0.135 0.000 1.014 475 I CA -0.169 61.232 61.300 0.168 0.000 1.093 475 I CB 2.200 40.329 38.000 0.214 0.000 1.267 475 I HN 0.706 nan 8.210 nan 0.000 0.431 476 T N 4.239 118.863 114.554 0.116 0.000 2.645 476 T HA 0.501 4.852 4.350 0.003 0.000 0.300 476 T C -1.767 172.888 174.700 -0.075 0.000 1.210 476 T CA -0.476 61.656 62.100 0.053 0.000 1.034 476 T CB 1.819 70.746 68.868 0.099 0.000 1.537 476 T HN 0.591 nan 8.240 nan 0.000 0.492 477 Q N 0.900 120.566 119.800 -0.224 0.000 2.389 477 Q HA 0.608 4.949 4.340 0.003 0.000 0.277 477 Q C -1.424 174.077 176.000 -0.832 0.000 1.082 477 Q CA -0.740 54.729 55.803 -0.556 0.000 0.810 477 Q CB 3.046 31.362 28.738 -0.703 0.000 1.374 477 Q HN 0.625 nan 8.270 nan 0.000 0.422 478 L N 1.889 122.499 121.223 -1.022 0.000 2.309 478 L HA 0.595 4.937 4.340 0.003 0.000 0.282 478 L C -1.690 174.431 176.870 -1.249 0.000 1.036 478 L CA -0.536 53.515 54.840 -1.315 0.000 0.806 478 L CB 0.692 41.891 42.059 -1.434 0.000 1.220 478 L HN 0.623 nan 8.230 nan 0.000 0.429 479 Y N 2.948 122.890 120.300 -0.595 0.000 2.598 479 Y HA 0.529 5.081 4.550 0.003 0.000 0.340 479 Y C -0.699 174.840 175.900 -0.603 0.000 1.038 479 Y CA -0.726 57.123 58.100 -0.419 0.000 1.100 479 Y CB 1.545 39.900 38.460 -0.175 0.000 1.281 479 Y HN 0.354 nan 8.280 nan 0.000 0.488 480 F N 0.338 120.295 119.950 0.011 0.000 2.420 480 F HA 0.275 4.803 4.527 0.002 0.000 0.342 480 F C 0.529 176.367 175.800 0.064 0.000 1.113 480 F CA -1.130 56.830 58.000 -0.067 0.000 1.059 480 F CB 1.058 39.917 39.000 -0.236 0.000 1.128 480 F HN 0.451 nan 8.300 nan 0.000 0.475 481 E N 1.754 122.131 120.200 0.295 0.000 2.652 481 E HA 0.182 4.534 4.350 0.003 0.000 0.255 481 E C 1.214 177.934 176.600 0.199 0.000 0.952 481 E CA 1.222 57.765 56.400 0.237 0.000 0.947 481 E CB 0.124 29.995 29.700 0.284 0.000 0.912 481 E HN 0.924 nan 8.360 nan 0.000 0.489 482 G N 4.127 113.003 108.800 0.127 0.000 2.234 482 G HA2 -0.312 3.649 3.960 0.003 0.000 0.260 482 G HA3 -0.312 3.649 3.960 0.003 0.000 0.260 482 G C 0.134 175.076 174.900 0.070 0.000 0.987 482 G CA 0.161 45.314 45.100 0.089 0.000 0.625 482 G HN 0.736 nan 8.290 nan 0.000 0.532 483 D N 1.810 122.263 120.400 0.088 0.000 2.502 483 D HA 0.186 4.828 4.640 0.003 0.000 0.249 483 D C 0.128 176.442 176.300 0.024 0.000 1.188 483 D CA -0.686 53.352 54.000 0.064 0.000 0.890 483 D CB 1.194 42.061 40.800 0.111 0.000 1.140 483 D HN 0.272 nan 8.370 nan 0.000 0.505 484 P HA -0.077 nan 4.420 nan 0.000 0.226 484 P C 1.648 178.937 177.300 -0.018 0.000 1.153 484 P CA 0.490 63.584 63.100 -0.010 0.000 0.777 484 P CB 0.357 32.046 31.700 -0.018 0.000 0.794 485 L N -1.014 120.203 121.223 -0.010 0.000 2.313 485 L HA -0.029 4.313 4.340 0.003 0.000 0.214 485 L C 2.640 179.486 176.870 -0.040 0.000 1.119 485 L CA 0.488 55.327 54.840 -0.000 0.000 0.809 485 L CB -0.652 41.433 42.059 0.044 0.000 0.933 485 L HN -0.155 nan 8.230 nan 0.000 0.449 486 I N 0.916 121.436 120.570 -0.083 0.000 2.087 486 I HA -0.261 3.911 4.170 0.003 0.000 0.240 486 I C -0.258 175.758 176.117 -0.167 0.000 1.054 486 I CA 1.701 62.883 61.300 -0.196 0.000 1.311 486 I CB -1.632 36.251 38.000 -0.196 0.000 1.024 486 I HN 0.263 nan 8.210 nan 0.000 0.402 487 P HA -0.125 nan 4.420 nan 0.000 0.230 487 P C 1.387 178.655 177.300 -0.052 0.000 1.158 487 P CA 1.559 64.614 63.100 -0.074 0.000 0.769 487 P CB -0.072 31.599 31.700 -0.049 0.000 0.807 488 M N -1.939 117.639 119.600 -0.037 0.000 2.441 488 M HA 0.090 4.572 4.480 0.003 0.000 0.244 488 M C 0.793 177.103 176.300 0.017 0.000 1.122 488 M CA -0.061 55.238 55.300 -0.002 0.000 1.041 488 M CB -0.024 32.588 32.600 0.021 0.000 1.438 488 M HN -0.119 nan 8.290 nan 0.000 0.484 489 C N 3.331 122.619 119.300 -0.020 0.000 2.464 489 C HA 0.208 4.670 4.460 0.003 0.000 0.370 489 C C -1.053 173.933 174.990 -0.006 0.000 1.267 489 C CA -1.519 57.499 59.018 -0.000 0.000 1.781 489 C CB 0.279 27.959 27.740 -0.101 0.000 2.431 489 C HN 0.255 nan 8.230 nan 0.000 0.556 490 P HA -0.103 nan 4.420 nan 0.000 0.216 490 P C 1.413 178.717 177.300 0.007 0.000 1.150 490 P CA 1.571 64.725 63.100 0.090 0.000 0.837 490 P CB 0.080 31.894 31.700 0.190 0.000 0.786 491 I N -1.370 119.124 120.570 -0.125 0.000 2.202 491 I HA -0.190 3.981 4.170 0.003 0.000 0.242 491 I C 2.189 178.205 176.117 -0.168 0.000 1.091 491 I CA 1.200 62.312 61.300 -0.314 0.000 1.368 491 I CB -0.644 37.007 38.000 -0.581 0.000 1.058 491 I HN -0.187 nan 8.210 nan 0.000 0.410 492 V N 0.904 120.708 119.914 -0.185 0.000 2.287 492 V HA -0.304 3.817 4.120 0.003 0.000 0.248 492 V C 2.214 178.235 176.094 -0.123 0.000 1.053 492 V CA 1.865 64.047 62.300 -0.198 0.000 1.027 492 V CB -0.695 30.910 31.823 -0.364 0.000 0.646 492 V HN 0.388 nan 8.190 nan 0.000 0.447 493 K N 0.922 121.267 120.400 -0.091 0.000 2.519 493 K HA -0.105 4.217 4.320 0.003 0.000 0.196 493 K C 2.168 178.754 176.600 -0.023 0.000 1.041 493 K CA 1.254 57.509 56.287 -0.052 0.000 0.954 493 K CB -0.283 32.199 32.500 -0.029 0.000 0.774 493 K HN 0.679 nan 8.250 nan 0.000 0.480 494 S N 0.761 116.455 115.700 -0.009 0.000 2.442 494 S HA -0.090 4.382 4.470 0.003 0.000 0.236 494 S C 0.878 175.477 174.600 -0.000 0.000 1.007 494 S CA 0.485 58.706 58.200 0.035 0.000 0.965 494 S CB -0.408 62.844 63.200 0.087 0.000 0.773 494 S HN 0.159 nan 8.310 nan 0.000 0.504 495 I N 1.855 122.396 120.570 -0.049 0.000 2.312 495 I HA 0.336 4.507 4.170 0.003 0.000 0.291 495 I C 1.382 177.432 176.117 -0.111 0.000 1.031 495 I CA -0.319 60.917 61.300 -0.106 0.000 1.293 495 I CB 1.258 39.152 38.000 -0.176 0.000 1.403 495 I HN 0.197 nan 8.210 nan 0.000 0.484 496 A N 5.397 128.160 122.820 -0.096 0.000 1.930 496 A HA -0.142 4.180 4.320 0.003 0.000 0.217 496 A C 1.130 178.656 177.584 -0.096 0.000 1.175 496 A CA 0.922 52.916 52.037 -0.070 0.000 0.627 496 A CB -0.390 18.592 19.000 -0.031 0.000 0.815 496 A HN 0.816 nan 8.150 nan 0.000 0.443 497 N N 0.274 118.875 118.700 -0.166 0.000 2.419 497 N HA 0.216 4.958 4.740 0.003 0.000 0.264 497 N C -1.768 173.614 175.510 -0.213 0.000 1.031 497 N CA -1.761 51.186 53.050 -0.172 0.000 0.951 497 N CB 1.492 39.872 38.487 -0.179 0.000 1.101 497 N HN -0.007 nan 8.380 nan 0.000 0.488 498 P HA -0.142 nan 4.420 nan 0.000 0.219 498 P C 0.324 177.568 177.300 -0.093 0.000 1.146 498 P CA 1.285 64.329 63.100 -0.094 0.000 0.808 498 P CB 0.348 32.022 31.700 -0.045 0.000 0.779 499 E N 0.278 120.435 120.200 -0.071 0.000 2.106 499 E HA -0.085 4.266 4.350 0.003 0.000 0.192 499 E C 2.299 178.851 176.600 -0.079 0.000 0.984 499 E CA 1.431 57.844 56.400 0.022 0.000 0.806 499 E CB -0.876 28.950 29.700 0.211 0.000 0.750 499 E HN 0.200 nan 8.360 nan 0.000 0.458 500 A N 0.398 122.898 122.820 -0.534 0.000 1.930 500 A HA -0.131 4.191 4.320 0.003 0.000 0.217 500 A C 2.413 179.801 177.584 -0.326 0.000 1.175 500 A CA 1.115 52.641 52.037 -0.852 0.000 0.627 500 A CB -0.573 17.515 19.000 -1.520 0.000 0.815 500 A HN 0.146 nan 8.150 nan 0.000 0.443 501 V N 0.107 119.878 119.914 -0.238 0.000 2.343 501 V HA -0.270 3.851 4.120 0.003 0.000 0.247 501 V C 2.649 178.732 176.094 -0.019 0.000 1.051 501 V CA 1.975 64.208 62.300 -0.111 0.000 1.036 501 V CB -0.767 30.987 31.823 -0.115 0.000 0.654 501 V HN 0.535 nan 8.190 nan 0.000 0.451 502 Q N -0.201 119.592 119.800 -0.011 0.000 2.248 502 Q HA -0.249 4.093 4.340 0.003 0.000 0.208 502 Q C 2.209 178.258 176.000 0.081 0.000 0.984 502 Q CA 1.495 57.323 55.803 0.042 0.000 0.875 502 Q CB -0.363 28.403 28.738 0.046 0.000 0.910 502 Q HN 0.693 nan 8.270 nan 0.000 0.433 503 Q N -0.386 119.466 119.800 0.087 0.000 2.436 503 Q HA 0.015 4.357 4.340 0.003 0.000 0.209 503 Q C 1.586 177.690 176.000 0.174 0.000 0.965 503 Q CA 0.399 56.268 55.803 0.109 0.000 0.910 503 Q CB 0.260 29.081 28.738 0.138 0.000 0.980 503 Q HN 0.375 nan 8.270 nan 0.000 0.491 504 L N 0.128 121.468 121.223 0.194 0.000 2.607 504 L HA 0.218 4.559 4.340 0.003 0.000 0.228 504 L C 0.507 177.490 176.870 0.187 0.000 1.123 504 L CA -0.057 54.941 54.840 0.262 0.000 0.890 504 L CB 0.406 42.594 42.059 0.214 0.000 1.103 504 L HN 0.094 nan 8.230 nan 0.000 0.468 505 I N 1.061 121.741 120.570 0.183 0.000 2.312 505 I HA 0.243 4.414 4.170 0.003 0.000 0.291 505 I C 0.629 176.833 176.117 0.144 0.000 1.031 505 I CA -0.325 61.043 61.300 0.114 0.000 1.293 505 I CB 1.296 39.362 38.000 0.110 0.000 1.403 505 I HN -0.034 nan 8.210 nan 0.000 0.484 506 A N 8.096 130.922 122.820 0.012 0.000 2.401 506 A HA 0.446 4.768 4.320 0.003 0.000 0.259 506 A C -0.106 177.651 177.584 0.288 0.000 1.103 506 A CA -0.540 51.581 52.037 0.140 0.000 0.789 506 A CB 0.378 19.321 19.000 -0.094 0.000 1.035 506 A HN 0.595 nan 8.150 nan 0.000 0.491 507 K N 1.930 122.498 120.400 0.281 0.000 2.138 507 K HA 0.357 4.678 4.320 0.003 0.000 0.263 507 K C -0.682 175.960 176.600 0.069 0.000 0.965 507 K CA -0.907 55.500 56.287 0.199 0.000 0.868 507 K CB 1.852 34.415 32.500 0.105 0.000 1.083 507 K HN 0.565 nan 8.250 nan 0.000 0.443 508 L N 2.268 123.435 121.223 -0.092 0.000 2.540 508 L HA -0.015 4.327 4.340 0.003 0.000 0.276 508 L C -0.157 176.571 176.870 -0.235 0.000 1.212 508 L CA 0.844 55.400 54.840 -0.473 0.000 0.893 508 L CB -0.043 41.846 42.059 -0.284 0.000 1.138 508 L HN 0.526 nan 8.230 nan 0.000 0.491 509 D N 4.987 125.231 120.400 -0.260 0.000 2.434 509 D HA 0.163 4.805 4.640 0.003 0.000 0.275 509 D C 0.851 177.091 176.300 -0.100 0.000 1.172 509 D CA -0.344 53.588 54.000 -0.113 0.000 0.916 509 D CB 0.615 41.383 40.800 -0.053 0.000 1.041 509 D HN 0.490 nan 8.370 nan 0.000 0.501 510 M N 1.090 120.638 119.600 -0.087 0.000 2.213 510 M HA -0.105 4.376 4.480 0.003 0.000 0.263 510 M C 1.221 177.497 176.300 -0.041 0.000 1.062 510 M CA 0.797 56.059 55.300 -0.063 0.000 1.105 510 M CB -0.619 31.951 32.600 -0.050 0.000 1.385 510 M HN 0.348 nan 8.290 nan 0.000 0.417 511 N N 0.564 119.243 118.700 -0.036 0.000 2.364 511 N HA -0.150 4.591 4.740 0.003 0.000 0.183 511 N C 1.131 176.625 175.510 -0.027 0.000 1.022 511 N CA 1.048 54.082 53.050 -0.028 0.000 0.883 511 N CB -0.413 38.059 38.487 -0.025 0.000 0.965 511 N HN 0.400 nan 8.380 nan 0.000 0.438 512 N N 0.049 118.732 118.700 -0.028 0.000 2.205 512 N HA 0.168 4.910 4.740 0.003 0.000 0.201 512 N C -0.393 175.112 175.510 -0.008 0.000 1.128 512 N CA -0.201 52.837 53.050 -0.020 0.000 0.867 512 N CB 0.399 38.876 38.487 -0.017 0.000 0.996 512 N HN 0.119 nan 8.380 nan 0.000 0.503 513 A N 0.154 122.966 122.820 -0.014 0.000 2.386 513 A HA 0.365 4.687 4.320 0.003 0.000 0.248 513 A C -0.273 177.311 177.584 0.000 0.000 1.082 513 A CA -0.259 51.775 52.037 -0.005 0.000 0.789 513 A CB 0.174 19.163 19.000 -0.018 0.000 1.025 513 A HN 0.268 nan 8.150 nan 0.000 0.490 514 N N 2.009 120.715 118.700 0.009 0.000 2.485 514 N HA 0.389 5.131 4.740 0.003 0.000 0.243 514 N C -2.847 172.666 175.510 0.006 0.000 0.987 514 N CA -1.479 51.576 53.050 0.008 0.000 0.940 514 N CB 0.976 39.472 38.487 0.016 0.000 1.122 514 N HN 0.286 nan 8.380 nan 0.000 0.509 515 P HA -0.032 nan 4.420 nan 0.000 0.264 515 P C 0.559 177.860 177.300 0.002 0.000 1.179 515 P CA 0.231 63.330 63.100 -0.001 0.000 0.763 515 P CB 0.395 32.094 31.700 -0.002 0.000 0.806 516 M N -0.660 118.941 119.600 0.001 0.000 2.811 516 M HA -0.262 4.219 4.480 0.003 0.000 0.183 516 M C 0.375 176.678 176.300 0.004 0.000 0.618 516 M CA 1.442 56.743 55.300 0.002 0.000 0.633 516 M CB -2.072 30.529 32.600 0.001 0.000 2.305 516 M HN 0.504 nan 8.290 nan 0.000 0.472 517 D N -0.480 119.924 120.400 0.007 0.000 3.118 517 D HA 0.247 4.888 4.640 0.003 0.000 0.222 517 D C 0.230 176.539 176.300 0.015 0.000 1.470 517 D CA 1.584 55.591 54.000 0.011 0.000 1.347 517 D CB 0.804 41.612 40.800 0.013 0.000 1.221 517 D HN 0.588 nan 8.370 nan 0.000 0.326 518 C N 0.562 119.874 119.300 0.021 0.000 3.239 518 C HA 0.772 5.233 4.460 0.003 0.000 0.317 518 C C -0.101 174.910 174.990 0.035 0.000 1.310 518 C CA -1.242 57.795 59.018 0.033 0.000 1.371 518 C CB 0.270 28.038 27.740 0.046 0.000 1.714 518 C HN 0.317 nan 8.230 nan 0.000 0.473 519 L N 1.768 123.021 121.223 0.051 0.000 2.567 519 L HA 0.832 5.174 4.340 0.003 0.000 0.238 519 L C 0.689 177.602 176.870 0.070 0.000 1.168 519 L CA -0.025 54.838 54.840 0.037 0.000 0.817 519 L CB 1.068 43.153 42.059 0.043 0.000 1.409 519 L HN 1.120 nan 8.230 nan 0.000 0.502 520 A N -0.273 122.545 122.820 -0.003 0.000 2.574 520 A HA 0.698 5.020 4.320 0.003 0.000 0.297 520 A C -1.971 175.540 177.584 -0.122 0.000 1.062 520 A CA -0.360 51.709 52.037 0.054 0.000 0.686 520 A CB 1.116 20.139 19.000 0.037 0.000 1.285 520 A HN 0.448 nan 8.150 nan 0.000 0.403 521 Y N 0.197 120.587 120.300 0.150 0.000 2.446 521 Y HA 0.712 5.263 4.550 0.002 0.000 0.345 521 Y C 0.339 176.324 175.900 0.142 0.000 0.984 521 Y CA -0.490 57.707 58.100 0.162 0.000 1.058 521 Y CB 2.113 40.709 38.460 0.226 0.000 1.220 521 Y HN 0.758 nan 8.280 nan 0.000 0.455 522 R N 2.859 123.498 120.500 0.232 0.000 2.295 522 R HA 0.522 4.864 4.340 0.003 0.000 0.324 522 R C -2.254 174.203 176.300 0.262 0.000 0.968 522 R CA -0.648 55.558 56.100 0.178 0.000 0.837 522 R CB 0.272 30.631 30.300 0.097 0.000 1.133 522 R HN 0.550 nan 8.270 nan 0.000 0.450 523 F N 4.588 124.574 119.950 0.060 0.000 2.716 523 F HA 0.419 4.947 4.527 0.002 0.000 0.354 523 F C -1.323 174.511 175.800 0.056 0.000 1.168 523 F CA -0.896 57.115 58.000 0.017 0.000 1.045 523 F CB 1.230 40.187 39.000 -0.071 0.000 1.311 523 F HN 0.541 nan 8.300 nan 0.000 0.477 524 D N 6.361 126.551 120.400 -0.350 0.000 2.193 524 D HA 0.508 5.149 4.640 0.003 0.000 0.249 524 D C -0.266 175.677 176.300 -0.595 0.000 1.034 524 D CA 0.069 53.883 54.000 -0.311 0.000 0.902 524 D CB 2.595 43.294 40.800 -0.167 0.000 1.182 524 D HN 0.413 nan 8.370 nan 0.000 0.436 525 I N 0.731 121.078 120.570 -0.371 0.000 2.569 525 I HA 0.274 4.446 4.170 0.003 0.000 0.296 525 I C -0.558 175.465 176.117 -0.156 0.000 1.028 525 I CA -0.965 60.134 61.300 -0.335 0.000 1.082 525 I CB 2.306 40.162 38.000 -0.241 0.000 1.264 525 I HN -0.075 nan 8.210 nan 0.000 0.429 526 V N 6.638 126.484 119.914 -0.113 0.000 2.378 526 V HA 0.458 4.580 4.120 0.003 0.000 0.288 526 V C 0.013 176.100 176.094 -0.011 0.000 1.016 526 V CA -0.525 61.740 62.300 -0.058 0.000 0.840 526 V CB 1.416 33.197 31.823 -0.070 0.000 0.994 526 V HN 0.473 nan 8.190 nan 0.000 0.431 527 L N 3.804 125.035 121.223 0.014 0.000 2.358 527 L HA 0.623 4.965 4.340 0.003 0.000 0.268 527 L C 0.660 177.569 176.870 0.065 0.000 1.032 527 L CA -1.067 53.803 54.840 0.051 0.000 0.805 527 L CB 1.144 43.240 42.059 0.060 0.000 1.253 527 L HN 0.543 nan 8.230 nan 0.000 0.452 528 R N 0.477 121.033 120.500 0.094 0.000 2.583 528 R HA 0.075 4.416 4.340 0.003 0.000 0.274 528 R C 0.331 176.752 176.300 0.202 0.000 0.998 528 R CA 0.028 56.205 56.100 0.128 0.000 1.081 528 R CB -0.130 30.274 30.300 0.174 0.000 0.940 528 R HN 0.805 nan 8.270 nan 0.000 0.413 529 G N 1.744 110.597 108.800 0.088 0.000 2.380 529 G HA2 -0.012 3.949 3.960 0.003 0.000 0.242 529 G HA3 -0.012 3.949 3.960 0.003 0.000 0.242 529 G C -0.604 174.475 174.900 0.299 0.000 1.298 529 G CA -0.340 44.833 45.100 0.122 0.000 0.878 529 G HN 0.567 nan 8.290 nan 0.000 0.542 530 Q N 0.809 120.775 119.800 0.277 0.000 2.316 530 Q HA 0.553 4.895 4.340 0.003 0.000 0.264 530 Q C 0.182 176.081 176.000 -0.168 0.000 0.987 530 Q CA -0.906 54.798 55.803 -0.165 0.000 0.852 530 Q CB 1.158 29.802 28.738 -0.157 0.000 1.287 530 Q HN 0.786 nan 8.270 nan 0.000 0.448 531 R N -0.004 120.315 120.500 -0.301 0.000 2.855 531 R HA 0.769 5.111 4.340 0.003 0.000 0.266 531 R C -1.233 174.896 176.300 -0.286 0.000 1.034 531 R CA -0.895 55.031 56.100 -0.290 0.000 0.944 531 R CB 0.682 30.848 30.300 -0.225 0.000 1.219 531 R HN 0.380 nan 8.270 nan 0.000 0.474 532 K N 0.500 120.763 120.400 -0.228 0.000 2.144 532 K HA 0.295 4.617 4.320 0.003 0.000 0.270 532 K C 0.317 176.781 176.600 -0.226 0.000 1.005 532 K CA -0.110 56.065 56.287 -0.187 0.000 0.932 532 K CB 0.504 32.926 32.500 -0.131 0.000 1.021 532 K HN 0.765 nan 8.250 nan 0.000 0.462 533 T N -0.340 114.097 114.554 -0.196 0.000 2.802 533 T HA 0.461 4.812 4.350 0.003 0.000 0.305 533 T C 0.109 174.710 174.700 -0.166 0.000 1.053 533 T CA 0.477 62.446 62.100 -0.218 0.000 1.058 533 T CB 0.047 68.845 68.868 -0.117 0.000 0.988 533 T HN 1.284 nan 8.240 nan 0.000 0.539 534 H N -1.828 117.221 119.070 -0.035 0.000 3.112 534 H HA 0.383 4.940 4.556 0.002 0.000 0.347 534 H C -0.495 174.874 175.328 0.068 0.000 1.188 534 H CA -2.382 53.612 56.048 -0.089 0.000 1.240 534 H CB -0.568 29.155 29.762 -0.065 0.000 1.920 534 H HN 0.590 nan 8.280 nan 0.000 0.535 535 F N -0.677 119.373 119.950 0.166 0.000 3.056 535 F HA -0.264 4.265 4.527 0.002 0.000 0.266 535 F C 0.589 176.438 175.800 0.081 0.000 0.957 535 F CA 1.362 59.416 58.000 0.090 0.000 0.894 535 F CB -1.521 37.511 39.000 0.054 0.000 0.832 535 F HN 0.730 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.301 120.200 0.169 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.465 56.400 0.108 0.000 0.976 536 E CB 0.000 29.731 29.700 0.052 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440