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 3pcd_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 TIKPGPHPWR 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 0.000 177.296 177.300 -0.007 0.000 1.155 301 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 302 A N 0.209 123.023 122.820 -0.009 0.000 2.406 302 A HA 0.613 4.935 4.320 0.002 0.000 0.243 302 A C 0.336 177.921 177.584 0.001 0.000 1.082 302 A CA 0.815 52.849 52.037 -0.005 0.000 0.786 302 A CB -0.152 18.845 19.000 -0.006 0.000 1.029 302 A HN 1.052 nan 8.150 nan 0.000 0.495 303 Q N 0.073 119.876 119.800 0.005 0.000 2.423 303 Q HA 0.532 4.873 4.340 0.002 0.000 0.278 303 Q C -1.037 174.970 176.000 0.012 0.000 1.097 303 Q CA -0.272 55.534 55.803 0.005 0.000 0.809 303 Q CB 1.272 30.008 28.738 -0.002 0.000 1.391 303 Q HN 0.895 nan 8.270 nan 0.000 0.428 304 D N 0.539 120.944 120.400 0.009 0.000 2.422 304 D HA 0.253 4.894 4.640 0.002 0.000 0.227 304 D C 0.229 176.523 176.300 -0.010 0.000 1.190 304 D CA 0.267 54.274 54.000 0.012 0.000 0.905 304 D CB 0.285 41.094 40.800 0.014 0.000 1.034 304 D HN 0.636 nan 8.370 nan 0.000 0.507 305 N N 0.750 119.437 118.700 -0.021 0.000 2.118 305 N HA 0.122 4.863 4.740 0.002 0.000 0.226 305 N C -0.740 174.710 175.510 -0.099 0.000 1.305 305 N CA -0.477 52.542 53.050 -0.053 0.000 0.890 305 N CB 0.856 39.317 38.487 -0.044 0.000 1.118 305 N HN 0.042 nan 8.380 nan 0.000 0.511 306 S N -0.209 115.422 115.700 -0.116 0.000 2.634 306 S HA 0.674 5.145 4.470 0.002 0.000 0.296 306 S C -1.003 173.431 174.600 -0.275 0.000 1.104 306 S CA -0.816 57.228 58.200 -0.260 0.000 0.920 306 S CB 1.975 64.936 63.200 -0.399 0.000 1.111 306 S HN 0.055 nan 8.310 nan 0.000 0.493 307 R N 0.394 120.636 120.500 -0.431 0.000 2.795 307 R HA 0.601 4.942 4.340 0.002 0.000 0.275 307 R C -1.739 174.254 176.300 -0.512 0.000 0.981 307 R CA -0.543 55.387 56.100 -0.282 0.000 0.917 307 R CB 0.981 31.181 30.300 -0.166 0.000 1.202 307 R HN 0.542 nan 8.270 nan 0.000 0.469 308 F N -0.196 119.769 119.950 0.026 0.000 2.522 308 F HA 0.391 4.919 4.527 0.001 0.000 0.324 308 F C 0.571 176.398 175.800 0.044 0.000 1.077 308 F CA -1.108 56.921 58.000 0.047 0.000 0.944 308 F CB 1.448 40.473 39.000 0.041 0.000 1.175 308 F HN -0.016 nan 8.300 nan 0.000 0.468 309 V N 4.474 124.510 119.914 0.204 0.000 2.599 309 V HA -0.030 4.091 4.120 0.002 0.000 0.300 309 V C 0.531 176.690 176.094 0.107 0.000 1.034 309 V CA -0.407 61.955 62.300 0.103 0.000 1.115 309 V CB -0.073 31.758 31.823 0.013 0.000 0.934 309 V HN 0.342 nan 8.190 nan 0.000 0.485 310 I N 5.337 125.954 120.570 0.079 0.000 2.775 310 I HA 0.064 4.235 4.170 0.002 0.000 0.290 310 I C 1.149 177.311 176.117 0.075 0.000 1.203 310 I CA 0.453 61.799 61.300 0.076 0.000 1.433 310 I CB -0.398 37.638 38.000 0.060 0.000 1.354 310 I HN 0.642 nan 8.210 nan 0.000 0.579 311 R N 3.395 123.952 120.500 0.093 0.000 2.694 311 R HA 0.022 4.363 4.340 0.002 0.000 0.268 311 R C -0.086 176.301 176.300 0.144 0.000 1.061 311 R CA -0.302 55.882 56.100 0.141 0.000 1.133 311 R CB 0.380 30.766 30.300 0.143 0.000 1.020 311 R HN 0.483 nan 8.270 nan 0.000 0.475 312 D N 1.778 122.293 120.400 0.191 0.000 2.467 312 D HA 0.083 4.724 4.640 0.002 0.000 0.220 312 D C 0.324 176.800 176.300 0.294 0.000 1.103 312 D CA -0.237 53.866 54.000 0.172 0.000 0.886 312 D CB 0.580 41.430 40.800 0.083 0.000 1.025 312 D HN 0.322 nan 8.370 nan 0.000 0.514 313 R N 2.378 123.011 120.500 0.222 0.000 2.339 313 R HA 0.079 4.420 4.340 0.002 0.000 0.199 313 R C 0.833 177.243 176.300 0.184 0.000 1.018 313 R CA 0.217 56.446 56.100 0.215 0.000 1.036 313 R CB 0.234 30.615 30.300 0.135 0.000 0.899 313 R HN 0.335 nan 8.270 nan 0.000 0.473 314 N N -0.747 118.065 118.700 0.186 0.000 2.282 314 N HA -0.076 4.665 4.740 0.002 0.000 0.185 314 N C 0.759 176.381 175.510 0.187 0.000 1.099 314 N CA 0.315 53.457 53.050 0.153 0.000 0.878 314 N CB 0.307 38.867 38.487 0.121 0.000 0.993 314 N HN 0.403 nan 8.380 nan 0.000 0.481 315 W N 1.695 122.992 121.300 -0.005 0.000 2.580 315 W HA 0.053 4.713 4.660 -0.000 0.000 0.287 315 W C 0.386 176.835 176.519 -0.117 0.000 1.175 315 W CA 0.618 57.911 57.345 -0.087 0.000 1.409 315 W CB -0.144 29.225 29.460 -0.152 0.000 1.101 315 W HN -0.039 nan 8.180 nan 0.000 0.558 316 H N 1.657 120.796 119.070 0.114 0.000 2.679 316 H HA 0.107 4.665 4.556 0.003 0.000 0.369 316 H C -1.780 173.540 175.328 -0.013 0.000 1.178 316 H CA -0.798 55.264 56.048 0.023 0.000 1.419 316 H CB -0.002 29.816 29.762 0.094 0.000 1.458 316 H HN -0.120 nan 8.280 nan 0.000 0.605 317 P HA 0.033 nan 4.420 nan 0.000 0.271 317 P C 0.039 177.393 177.300 0.091 0.000 1.218 317 P CA -0.392 62.747 63.100 0.066 0.000 0.780 317 P CB 1.123 32.860 31.700 0.060 0.000 0.901 318 K N 1.358 121.800 120.400 0.069 0.000 2.149 318 K HA 0.261 4.582 4.320 0.002 0.000 0.245 318 K C 1.528 178.167 176.600 0.065 0.000 1.024 318 K CA -0.239 56.087 56.287 0.065 0.000 0.899 318 K CB 0.190 32.721 32.500 0.051 0.000 1.038 318 K HN 0.452 nan 8.250 nan 0.000 0.496 319 A N 1.170 124.020 122.820 0.051 0.000 1.855 319 A HA -0.097 4.224 4.320 0.002 0.000 0.215 319 A C 0.807 178.412 177.584 0.034 0.000 1.191 319 A CA 0.997 53.058 52.037 0.040 0.000 0.613 319 A CB -0.222 18.793 19.000 0.025 0.000 0.829 319 A HN 0.439 nan 8.150 nan 0.000 0.442 320 L N 1.851 123.091 121.223 0.028 0.000 2.261 320 L HA 0.461 4.802 4.340 0.002 0.000 0.289 320 L C -0.128 176.763 176.870 0.035 0.000 1.059 320 L CA 0.736 55.588 54.840 0.019 0.000 0.816 320 L CB 0.844 42.908 42.059 0.010 0.000 1.191 320 L HN 0.261 nan 8.230 nan 0.000 0.431 321 T N 2.617 117.201 114.554 0.050 0.000 3.209 321 T HA 0.392 4.743 4.350 0.002 0.000 0.366 321 T C -1.990 172.759 174.700 0.083 0.000 1.293 321 T CA -1.437 60.709 62.100 0.078 0.000 1.417 321 T CB 0.875 69.816 68.868 0.121 0.000 1.013 321 T HN 0.371 nan 8.240 nan 0.000 0.572 322 P HA -0.160 nan 4.420 nan 0.000 0.218 322 P C 1.072 178.401 177.300 0.047 0.000 1.152 322 P CA 1.233 64.349 63.100 0.028 0.000 0.857 322 P CB 0.134 31.841 31.700 0.013 0.000 0.787 323 D N -2.578 117.865 120.400 0.072 0.000 2.218 323 D HA -0.147 4.494 4.640 0.002 0.000 0.204 323 D C 0.599 176.991 176.300 0.153 0.000 0.976 323 D CA 0.849 54.895 54.000 0.076 0.000 0.853 323 D CB -0.678 40.160 40.800 0.064 0.000 0.939 323 D HN 0.210 nan 8.370 nan 0.000 0.481 324 Y N 2.399 122.728 120.300 0.048 0.000 2.627 324 Y HA 0.149 4.700 4.550 0.002 0.000 0.347 324 Y C 1.049 176.990 175.900 0.068 0.000 1.099 324 Y CA -0.938 57.231 58.100 0.115 0.000 1.408 324 Y CB -0.374 38.172 38.460 0.144 0.000 1.247 324 Y HN -0.218 nan 8.280 nan 0.000 0.506 325 K N 1.508 121.965 120.400 0.094 0.000 2.089 325 K HA -0.181 4.140 4.320 0.002 0.000 0.210 325 K C 1.628 178.125 176.600 -0.171 0.000 1.048 325 K CA 2.200 58.453 56.287 -0.058 0.000 0.926 325 K CB -0.074 32.393 32.500 -0.054 0.000 0.714 325 K HN 0.514 nan 8.250 nan 0.000 0.448 326 T N 0.765 115.144 114.554 -0.293 0.000 2.977 326 T HA -0.128 4.224 4.350 0.002 0.000 0.271 326 T C 2.005 176.488 174.700 -0.361 0.000 1.105 326 T CA 1.501 63.419 62.100 -0.302 0.000 1.116 326 T CB -0.247 68.483 68.868 -0.229 0.000 0.878 326 T HN 0.415 nan 8.240 nan 0.000 0.509 327 S N 1.049 116.451 115.700 -0.496 0.000 2.428 327 S HA 0.025 4.497 4.470 0.002 0.000 0.230 327 S C 1.990 176.506 174.600 -0.141 0.000 1.014 327 S CA 0.239 58.262 58.200 -0.295 0.000 0.957 327 S CB -0.663 62.384 63.200 -0.256 0.000 0.784 327 S HN 0.497 nan 8.310 nan 0.000 0.499 328 I N 2.245 122.743 120.570 -0.120 0.000 2.118 328 I HA -0.206 3.965 4.170 0.002 0.000 0.241 328 I C 2.889 178.973 176.117 -0.056 0.000 1.070 328 I CA 1.664 62.924 61.300 -0.067 0.000 1.327 328 I CB -0.488 37.479 38.000 -0.055 0.000 1.034 328 I HN 0.485 nan 8.210 nan 0.000 0.405 329 A N 0.110 122.892 122.820 -0.064 0.000 2.218 329 A HA 0.086 4.407 4.320 0.002 0.000 0.209 329 A C 1.600 179.157 177.584 -0.045 0.000 1.168 329 A CA 0.248 52.257 52.037 -0.047 0.000 0.804 329 A CB -0.208 18.766 19.000 -0.043 0.000 0.834 329 A HN 0.371 nan 8.150 nan 0.000 0.482 330 R N 0.624 121.088 120.500 -0.060 0.000 2.700 330 R HA 0.194 4.535 4.340 0.002 0.000 0.377 330 R C -0.646 175.633 176.300 -0.036 0.000 1.130 330 R CA 0.342 56.414 56.100 -0.047 0.000 1.055 330 R CB 0.343 30.611 30.300 -0.054 0.000 1.387 330 R HN 0.414 nan 8.270 nan 0.000 0.580 331 S N 0.274 115.956 115.700 -0.029 0.000 2.532 331 S HA 0.556 5.027 4.470 0.002 0.000 0.299 331 S C -2.546 172.049 174.600 -0.008 0.000 1.105 331 S CA -1.753 56.439 58.200 -0.015 0.000 1.018 331 S CB 2.071 65.263 63.200 -0.014 0.000 1.021 331 S HN -0.084 nan 8.310 nan 0.000 0.483 332 P HA 0.352 nan 4.420 nan 0.000 0.268 332 P C 0.290 177.592 177.300 0.002 0.000 1.205 332 P CA -0.583 62.517 63.100 0.000 0.000 0.771 332 P CB 0.568 32.270 31.700 0.003 0.000 0.858 333 R N 0.314 120.814 120.500 0.001 0.000 2.237 333 R HA 0.120 4.461 4.340 0.002 0.000 0.195 333 R C 0.747 177.050 176.300 0.005 0.000 0.956 333 R CA 0.468 56.570 56.100 0.003 0.000 1.029 333 R CB 0.141 30.441 30.300 0.000 0.000 0.972 333 R HN 0.592 nan 8.270 nan 0.000 0.493 334 Q N 0.282 120.086 119.800 0.006 0.000 2.256 334 Q HA 0.432 4.773 4.340 0.002 0.000 0.232 334 Q C -0.302 175.704 176.000 0.010 0.000 0.965 334 Q CA -0.305 55.503 55.803 0.007 0.000 0.908 334 Q CB 1.145 29.887 28.738 0.006 0.000 1.209 334 Q HN 0.040 nan 8.270 nan 0.000 0.489 335 A N 1.381 124.208 122.820 0.012 0.000 2.340 335 A HA 0.407 4.728 4.320 0.002 0.000 0.268 335 A C 0.104 177.697 177.584 0.014 0.000 1.100 335 A CA -0.506 51.539 52.037 0.015 0.000 0.803 335 A CB 0.163 19.172 19.000 0.016 0.000 1.043 335 A HN 0.652 nan 8.150 nan 0.000 0.488 336 L N 1.482 122.715 121.223 0.017 0.000 2.483 336 L HA 0.157 4.498 4.340 0.002 0.000 0.276 336 L C -0.209 176.671 176.870 0.016 0.000 1.213 336 L CA -0.330 54.520 54.840 0.016 0.000 0.843 336 L CB 0.423 42.493 42.059 0.018 0.000 1.107 336 L HN 0.401 nan 8.230 nan 0.000 0.487 337 V N 1.924 121.847 119.914 0.015 0.000 2.383 337 V HA 0.146 4.267 4.120 0.002 0.000 0.275 337 V C 0.351 176.456 176.094 0.018 0.000 1.036 337 V CA -0.385 61.925 62.300 0.016 0.000 0.889 337 V CB 1.326 33.157 31.823 0.014 0.000 0.985 337 V HN 0.779 nan 8.190 nan 0.000 0.459 338 S N 6.456 122.169 115.700 0.021 0.000 2.528 338 S HA 0.634 5.105 4.470 0.002 0.000 0.277 338 S C -0.121 174.494 174.600 0.024 0.000 1.297 338 S CA -0.299 57.916 58.200 0.024 0.000 1.052 338 S CB 0.347 63.563 63.200 0.027 0.000 0.917 338 S HN 0.682 nan 8.310 nan 0.000 0.492 339 I N 0.420 121.006 120.570 0.026 0.000 2.828 339 I HA 0.688 4.859 4.170 0.002 0.000 0.302 339 I C -2.597 173.539 176.117 0.032 0.000 1.101 339 I CA -2.739 58.577 61.300 0.026 0.000 1.031 339 I CB 1.376 39.390 38.000 0.022 0.000 1.231 339 I HN 0.316 nan 8.210 nan 0.000 0.427 340 P HA 0.226 nan 4.420 nan 0.000 0.271 340 P C -1.168 176.156 177.300 0.041 0.000 1.218 340 P CA -0.153 62.969 63.100 0.036 0.000 0.780 340 P CB 0.610 32.329 31.700 0.032 0.000 0.901 341 Q N 0.710 120.541 119.800 0.052 0.000 2.352 341 Q HA 0.406 4.747 4.340 0.002 0.000 0.260 341 Q C 0.398 176.429 176.000 0.051 0.000 0.976 341 Q CA -0.034 55.808 55.803 0.065 0.000 0.881 341 Q CB 0.634 29.434 28.738 0.102 0.000 1.235 341 Q HN 0.650 nan 8.270 nan 0.000 0.419 342 S N 0.896 116.626 115.700 0.051 0.000 2.697 342 S HA 0.371 4.842 4.470 0.002 0.000 0.289 342 S C 0.573 175.200 174.600 0.046 0.000 1.149 342 S CA -0.921 57.303 58.200 0.039 0.000 0.850 342 S CB 0.622 63.839 63.200 0.028 0.000 1.151 342 S HN 0.766 nan 8.310 nan 0.000 0.491 343 I N 1.321 121.912 120.570 0.035 0.000 2.399 343 I HA -0.186 3.985 4.170 0.002 0.000 0.254 343 I C 2.005 178.142 176.117 0.033 0.000 1.146 343 I CA 1.507 62.828 61.300 0.035 0.000 1.412 343 I CB -0.285 37.728 38.000 0.022 0.000 1.076 343 I HN 0.752 nan 8.210 nan 0.000 0.432 344 S N 0.376 116.092 115.700 0.027 0.000 2.383 344 S HA -0.159 4.312 4.470 0.002 0.000 0.227 344 S C 1.615 176.227 174.600 0.020 0.000 1.026 344 S CA 1.459 59.671 58.200 0.019 0.000 0.981 344 S CB -0.093 63.116 63.200 0.016 0.000 0.818 344 S HN 0.517 nan 8.310 nan 0.000 0.472 345 E N 0.333 120.552 120.200 0.033 0.000 2.340 345 E HA 0.025 4.376 4.350 0.002 0.000 0.194 345 E C 1.905 178.529 176.600 0.040 0.000 0.996 345 E CA 0.969 57.386 56.400 0.027 0.000 0.869 345 E CB -0.167 29.553 29.700 0.035 0.000 0.835 345 E HN 0.582 nan 8.360 nan 0.000 0.493 346 T N -1.805 112.815 114.554 0.110 0.000 3.122 346 T HA 0.130 4.481 4.350 0.002 0.000 0.250 346 T C 0.698 175.515 174.700 0.194 0.000 1.067 346 T CA 0.091 62.341 62.100 0.249 0.000 0.966 346 T CB -0.345 68.713 68.868 0.317 0.000 1.002 346 T HN 0.118 nan 8.240 nan 0.000 0.542 347 T N -2.109 112.492 114.554 0.078 0.000 2.910 347 T HA 0.836 5.187 4.350 0.002 0.000 0.287 347 T C 0.004 174.703 174.700 -0.001 0.000 1.050 347 T CA -0.505 61.622 62.100 0.046 0.000 1.011 347 T CB 1.892 70.776 68.868 0.027 0.000 1.195 347 T HN 0.614 nan 8.240 nan 0.000 0.540 348 G N 0.353 109.140 108.800 -0.021 0.000 2.368 348 G HA2 0.590 4.551 3.960 0.002 0.000 0.293 348 G HA3 0.590 4.551 3.960 0.002 0.000 0.293 348 G C -3.190 171.647 174.900 -0.104 0.000 1.467 348 G CA -1.026 44.046 45.100 -0.045 0.000 0.804 348 G HN 0.800 nan 8.290 nan 0.000 0.535 349 P HA 0.257 nan 4.420 nan 0.000 0.271 349 P C -1.057 175.914 177.300 -0.548 0.000 1.218 349 P CA -0.416 62.435 63.100 -0.416 0.000 0.780 349 P CB 1.223 32.579 31.700 -0.574 0.000 0.901 350 N N 1.957 120.320 118.700 -0.562 0.000 2.417 350 N HA 0.187 4.928 4.740 0.002 0.000 0.274 350 N C -0.706 174.477 175.510 -0.545 0.000 0.987 350 N CA -0.521 52.286 53.050 -0.405 0.000 0.912 350 N CB 0.292 38.638 38.487 -0.234 0.000 1.177 350 N HN 0.152 nan 8.380 nan 0.000 0.490 351 F N 1.462 121.416 119.950 0.007 0.000 2.660 351 F HA 0.248 4.776 4.527 0.002 0.000 0.297 351 F C 2.078 177.928 175.800 0.082 0.000 1.132 351 F CA -0.252 57.775 58.000 0.045 0.000 1.372 351 F CB 0.130 39.210 39.000 0.133 0.000 1.003 351 F HN 0.431 nan 8.300 nan 0.000 0.524 352 S N -0.577 115.147 115.700 0.041 0.000 2.400 352 S HA -0.215 4.256 4.470 0.002 0.000 0.232 352 S C 1.508 176.188 174.600 0.133 0.000 1.025 352 S CA 1.466 59.687 58.200 0.035 0.000 0.993 352 S CB -0.439 62.652 63.200 -0.183 0.000 0.808 352 S HN 0.593 nan 8.310 nan 0.000 0.478 353 H N -0.931 118.202 119.070 0.105 0.000 2.551 353 H HA 0.298 4.855 4.556 0.002 0.000 0.271 353 H C 0.073 175.400 175.328 -0.002 0.000 0.984 353 H CA -0.740 55.341 56.048 0.054 0.000 1.164 353 H CB 0.219 29.993 29.762 0.021 0.000 1.437 353 H HN 0.173 nan 8.280 nan 0.000 0.550 354 L N 1.709 122.950 121.223 0.031 0.000 2.456 354 L HA 0.217 4.558 4.340 0.002 0.000 0.272 354 L C 0.838 177.459 176.870 -0.416 0.000 1.189 354 L CA 0.050 54.743 54.840 -0.245 0.000 0.846 354 L CB 0.690 42.518 42.059 -0.385 0.000 1.111 354 L HN 0.121 nan 8.230 nan 0.000 0.475 355 G N 4.741 113.361 108.800 -0.301 0.000 2.457 355 G HA2 0.382 4.344 3.960 0.002 0.000 0.316 355 G HA3 0.382 4.344 3.960 0.002 0.000 0.316 355 G C -0.780 173.995 174.900 -0.209 0.000 1.030 355 G CA -0.395 44.608 45.100 -0.162 0.000 1.073 355 G HN 0.426 nan 8.290 nan 0.000 0.430 356 F N 1.697 121.678 119.950 0.052 0.000 2.384 356 F HA 0.500 5.028 4.527 0.002 0.000 0.338 356 F C 1.274 177.096 175.800 0.036 0.000 1.103 356 F CA -0.499 57.531 58.000 0.050 0.000 1.157 356 F CB 1.341 40.374 39.000 0.056 0.000 1.167 356 F HN 0.509 nan 8.300 nan 0.000 0.529 357 G N 0.588 109.518 108.800 0.216 0.000 2.569 357 G HA2 0.376 4.337 3.960 0.002 0.000 0.249 357 G HA3 0.376 4.337 3.960 0.002 0.000 0.249 357 G C 0.766 175.725 174.900 0.098 0.000 1.216 357 G CA -0.188 44.979 45.100 0.112 0.000 0.845 357 G HN 0.924 nan 8.290 nan 0.000 0.568 358 A N 0.184 122.970 122.820 -0.057 0.000 2.019 358 A HA -0.039 4.282 4.320 0.002 0.000 0.219 358 A C 1.449 178.938 177.584 -0.158 0.000 1.164 358 A CA 1.232 53.163 52.037 -0.177 0.000 0.644 358 A CB -0.275 18.524 19.000 -0.336 0.000 0.805 358 A HN 0.651 nan 8.150 nan 0.000 0.449 359 H N -1.052 118.131 119.070 0.188 0.000 2.512 359 H HA 0.151 4.708 4.556 0.002 0.000 0.276 359 H C 0.185 175.598 175.328 0.142 0.000 1.126 359 H CA -0.229 55.886 56.048 0.111 0.000 1.060 359 H CB 0.025 29.812 29.762 0.042 0.000 1.646 359 H HN 0.374 nan 8.280 nan 0.000 0.571 360 D N 0.519 121.132 120.400 0.355 0.000 2.149 360 D HA -0.147 4.494 4.640 0.002 0.000 0.198 360 D C 1.758 178.279 176.300 0.369 0.000 0.990 360 D CA 1.361 55.558 54.000 0.329 0.000 0.839 360 D CB -0.067 40.941 40.800 0.346 0.000 0.948 360 D HN 0.764 nan 8.370 nan 0.000 0.460 361 H N -2.450 116.774 119.070 0.257 0.000 2.529 361 H HA 0.274 4.831 4.556 0.002 0.000 0.277 361 H C -0.358 175.192 175.328 0.370 0.000 1.004 361 H CA -0.345 55.925 56.048 0.371 0.000 1.167 361 H CB 0.318 30.129 29.762 0.081 0.000 1.445 361 H HN -0.212 nan 8.280 nan 0.000 0.554 362 D N 1.101 121.369 120.400 -0.220 0.000 2.446 362 D HA 0.094 4.735 4.640 0.002 0.000 0.251 362 D C 0.325 176.626 176.300 0.002 0.000 1.137 362 D CA -0.599 53.311 54.000 -0.150 0.000 0.890 362 D CB 1.032 41.669 40.800 -0.271 0.000 1.071 362 D HN 0.204 nan 8.370 nan 0.000 0.528 363 L N 3.142 124.404 121.223 0.065 0.000 2.551 363 L HA 0.003 4.344 4.340 0.002 0.000 0.228 363 L C 1.939 178.880 176.870 0.118 0.000 1.153 363 L CA 0.531 55.402 54.840 0.051 0.000 0.851 363 L CB -0.249 41.846 42.059 0.060 0.000 0.959 363 L HN 0.424 nan 8.230 nan 0.000 0.451 364 L N -1.493 119.789 121.223 0.097 0.000 2.341 364 L HA 0.004 4.345 4.340 0.002 0.000 0.214 364 L C 1.745 178.632 176.870 0.029 0.000 1.115 364 L CA 1.450 56.344 54.840 0.091 0.000 0.820 364 L CB -0.087 42.006 42.059 0.057 0.000 0.944 364 L HN 0.202 nan 8.230 nan 0.000 0.452 365 L N -1.123 120.076 121.223 -0.039 0.000 2.878 365 L HA 0.170 4.511 4.340 0.002 0.000 0.253 365 L C 1.331 178.180 176.870 -0.034 0.000 1.135 365 L CA 0.083 54.853 54.840 -0.115 0.000 0.943 365 L CB -0.184 41.627 42.059 -0.413 0.000 1.307 365 L HN 0.272 nan 8.230 nan 0.000 0.545 366 N N 0.393 119.119 118.700 0.043 0.000 2.521 366 N HA -0.065 4.676 4.740 0.002 0.000 0.188 366 N C 0.042 175.635 175.510 0.138 0.000 1.146 366 N CA 0.348 53.462 53.050 0.107 0.000 0.893 366 N CB 0.110 38.672 38.487 0.125 0.000 0.975 366 N HN 0.209 nan 8.380 nan 0.000 0.451 372 L N 2.078 123.325 121.223 0.040 0.000 2.334 372 L HA 0.639 4.980 4.340 0.002 0.000 0.275 372 L C -1.657 175.251 176.870 0.064 0.000 1.036 372 L CA -2.257 52.613 54.840 0.050 0.000 0.807 372 L CB 1.144 43.219 42.059 0.027 0.000 1.231 372 L HN 0.388 nan 8.230 nan 0.000 0.438 373 P HA 0.197 nan 4.420 nan 0.000 0.272 373 P C -0.571 176.727 177.300 -0.004 0.000 1.230 373 P CA -0.152 62.996 63.100 0.081 0.000 0.788 373 P CB 0.822 32.619 31.700 0.162 0.000 0.949 374 I N 0.438 120.980 120.570 -0.046 0.000 2.385 374 I HA 0.637 4.808 4.170 0.002 0.000 0.294 374 I C 0.995 177.037 176.117 -0.125 0.000 0.988 374 I CA 0.371 61.631 61.300 -0.065 0.000 1.265 374 I CB 1.062 39.032 38.000 -0.050 0.000 1.388 374 I HN 0.670 nan 8.210 nan 0.000 0.480 375 G N 4.246 112.983 108.800 -0.106 0.000 2.351 375 G HA2 -0.018 3.943 3.960 0.002 0.000 0.353 375 G HA3 -0.018 3.943 3.960 0.002 0.000 0.353 375 G C -1.344 173.493 174.900 -0.105 0.000 1.358 375 G CA -1.021 43.997 45.100 -0.137 0.000 0.995 375 G HN 0.561 nan 8.290 nan 0.000 0.611 376 E N 0.733 120.866 120.200 -0.112 0.000 2.220 376 E HA 0.268 4.620 4.350 0.002 0.000 0.272 376 E C 0.481 177.052 176.600 -0.049 0.000 1.099 376 E CA -0.035 56.322 56.400 -0.072 0.000 0.907 376 E CB 0.688 30.339 29.700 -0.081 0.000 1.022 376 E HN 0.376 nan 8.360 nan 0.000 0.428 377 R N 3.521 124.014 120.500 -0.013 0.000 2.370 377 R HA 0.281 4.622 4.340 0.002 0.000 0.309 377 R C 0.246 176.583 176.300 0.061 0.000 1.059 377 R CA 0.227 56.340 56.100 0.021 0.000 0.981 377 R CB -0.020 30.294 30.300 0.024 0.000 0.972 377 R HN 0.542 nan 8.270 nan 0.000 0.437 378 I N -0.785 119.845 120.570 0.099 0.000 3.006 378 I HA 0.523 4.694 4.170 0.002 0.000 0.306 378 I C -0.965 175.271 176.117 0.200 0.000 1.250 378 I CA -1.257 60.146 61.300 0.171 0.000 0.996 378 I CB 2.080 40.239 38.000 0.265 0.000 1.261 378 I HN 0.384 nan 8.210 nan 0.000 0.442 379 I N 3.723 124.426 120.570 0.222 0.000 2.441 379 I HA 0.525 4.696 4.170 0.002 0.000 0.295 379 I C -0.785 175.523 176.117 0.317 0.000 0.994 379 I CA -1.134 60.306 61.300 0.233 0.000 1.144 379 I CB 2.140 40.234 38.000 0.156 0.000 1.314 379 I HN 0.301 nan 8.210 nan 0.000 0.445 380 V N 5.527 125.671 119.914 0.383 0.000 2.407 380 V HA 0.762 4.883 4.120 0.002 0.000 0.291 380 V C -0.032 176.307 176.094 0.409 0.000 1.018 380 V CA -0.298 62.276 62.300 0.456 0.000 0.842 380 V CB 1.244 33.395 31.823 0.546 0.000 0.996 380 V HN 0.858 nan 8.190 nan 0.000 0.426 381 A N 3.617 126.551 122.820 0.189 0.000 2.479 381 A HA 1.088 5.409 4.320 0.002 0.000 0.296 381 A C 0.012 177.419 177.584 -0.294 0.000 1.121 381 A CA -0.083 51.848 52.037 -0.178 0.000 0.743 381 A CB 2.258 21.209 19.000 -0.081 0.000 1.323 381 A HN 1.434 nan 8.150 nan 0.000 0.415 382 G N -0.503 107.892 108.800 -0.674 0.000 2.341 382 G HA2 0.538 4.499 3.960 0.002 0.000 0.299 382 G HA3 0.538 4.499 3.960 0.002 0.000 0.299 382 G C -1.524 173.230 174.900 -0.244 0.000 1.274 382 G CA -0.593 44.344 45.100 -0.271 0.000 0.853 382 G HN 0.825 nan 8.290 nan 0.000 0.493 383 R N -0.972 119.463 120.500 -0.109 0.000 2.750 383 R HA 0.704 5.045 4.340 0.002 0.000 0.281 383 R C -1.378 174.878 176.300 -0.074 0.000 0.972 383 R CA -0.599 55.353 56.100 -0.246 0.000 0.912 383 R CB 2.347 32.330 30.300 -0.528 0.000 1.187 383 R HN 0.429 nan 8.270 nan 0.000 0.464 384 V N 4.888 124.772 119.914 -0.050 0.000 2.384 384 V HA 0.449 4.571 4.120 0.002 0.000 0.287 384 V C -0.038 176.023 176.094 -0.054 0.000 1.020 384 V CA -0.559 61.730 62.300 -0.019 0.000 0.850 384 V CB 1.158 33.009 31.823 0.046 0.000 0.987 384 V HN 0.610 nan 8.190 nan 0.000 0.436 385 V N 1.487 121.371 119.914 -0.049 0.000 3.126 385 V HA 0.864 4.985 4.120 0.002 0.000 0.314 385 V C -0.639 175.460 176.094 0.008 0.000 1.138 385 V CA -0.769 61.514 62.300 -0.028 0.000 1.034 385 V CB 2.290 34.084 31.823 -0.048 0.000 1.075 385 V HN 0.780 nan 8.190 nan 0.000 0.442 386 D N 0.329 120.755 120.400 0.042 0.000 2.529 386 D HA 0.287 4.928 4.640 0.002 0.000 0.273 386 D C 0.770 177.081 176.300 0.019 0.000 1.197 386 D CA -0.263 53.780 54.000 0.071 0.000 1.070 386 D CB 1.026 41.917 40.800 0.152 0.000 1.134 386 D HN 0.624 nan 8.370 nan 0.000 0.590 387 Q N -1.429 118.347 119.800 -0.039 0.000 2.291 387 Q HA -0.118 4.224 4.340 0.002 0.000 0.205 387 Q C 1.133 176.998 176.000 -0.225 0.000 0.970 387 Q CA 1.147 56.843 55.803 -0.178 0.000 0.876 387 Q CB -0.308 28.263 28.738 -0.279 0.000 0.935 387 Q HN 0.513 nan 8.270 nan 0.000 0.455 388 Y N -0.757 119.534 120.300 -0.015 0.000 2.529 388 Y HA 0.127 4.679 4.550 0.002 0.000 0.290 388 Y C 1.630 177.518 175.900 -0.021 0.000 1.177 388 Y CA 0.629 58.718 58.100 -0.019 0.000 1.305 388 Y CB 0.410 38.860 38.460 -0.017 0.000 1.047 388 Y HN 0.212 nan 8.280 nan 0.000 0.522 389 G N 0.310 109.164 108.800 0.090 0.000 2.175 389 G HA2 -0.305 3.656 3.960 0.002 0.000 0.244 389 G HA3 -0.305 3.656 3.960 0.002 0.000 0.244 389 G C 0.331 175.255 174.900 0.040 0.000 0.982 389 G CA 0.055 45.181 45.100 0.042 0.000 0.641 389 G HN 0.340 nan 8.290 nan 0.000 0.527 390 K N 1.585 122.027 120.400 0.070 0.000 2.298 390 K HA 0.465 4.786 4.320 0.002 0.000 0.280 390 K C -2.171 174.441 176.600 0.021 0.000 1.032 390 K CA -1.616 54.697 56.287 0.043 0.000 0.958 390 K CB 1.224 33.759 32.500 0.059 0.000 0.978 390 K HN 0.087 nan 8.250 nan 0.000 0.472 391 P HA 0.016 nan 4.420 nan 0.000 0.272 391 P C -0.908 176.393 177.300 0.001 0.000 1.223 391 P CA -0.380 62.701 63.100 -0.032 0.000 0.784 391 P CB 0.779 32.448 31.700 -0.052 0.000 0.923 392 V N 3.995 123.910 119.914 0.001 0.000 2.266 392 V HA 0.274 4.395 4.120 0.002 0.000 0.271 392 V C -2.014 174.102 176.094 0.036 0.000 1.032 392 V CA -1.825 60.496 62.300 0.035 0.000 0.806 392 V CB 0.954 32.809 31.823 0.053 0.000 1.052 392 V HN 0.556 nan 8.190 nan 0.000 0.449 393 P HA 0.283 nan 4.420 nan 0.000 0.281 393 P C -0.047 177.287 177.300 0.057 0.000 1.249 393 P CA -0.338 62.788 63.100 0.044 0.000 0.810 393 P CB 0.397 32.120 31.700 0.038 0.000 1.008 394 N N -2.350 116.387 118.700 0.061 0.000 2.725 394 N HA -0.151 4.590 4.740 0.002 0.000 0.251 394 N C -0.342 175.234 175.510 0.111 0.000 1.031 394 N CA 0.743 53.839 53.050 0.077 0.000 0.720 394 N CB -1.405 37.120 38.487 0.063 0.000 0.930 394 N HN 0.461 nan 8.380 nan 0.000 0.543 395 T N 0.206 114.828 114.554 0.114 0.000 2.925 395 T HA 0.571 4.922 4.350 0.002 0.000 0.285 395 T C -0.566 174.239 174.700 0.174 0.000 1.021 395 T CA -0.732 61.461 62.100 0.154 0.000 1.042 395 T CB 1.125 70.064 68.868 0.119 0.000 1.037 395 T HN 0.212 nan 8.240 nan 0.000 0.481 396 L N 5.262 126.628 121.223 0.238 0.000 2.290 396 L HA 0.618 4.959 4.340 0.002 0.000 0.284 396 L C -1.046 175.900 176.870 0.127 0.000 1.078 396 L CA -0.031 54.917 54.840 0.180 0.000 0.815 396 L CB 0.684 42.806 42.059 0.106 0.000 1.162 396 L HN 0.369 nan 8.230 nan 0.000 0.435 397 V N 5.058 125.047 119.914 0.125 0.000 2.409 397 V HA 0.533 4.654 4.120 0.002 0.000 0.291 397 V C -0.297 175.927 176.094 0.216 0.000 1.020 397 V CA -0.681 61.714 62.300 0.158 0.000 0.848 397 V CB 1.446 33.326 31.823 0.096 0.000 0.990 397 V HN 0.776 nan 8.190 nan 0.000 0.430 398 E N 4.595 124.883 120.200 0.145 0.000 2.266 398 E HA 0.810 5.161 4.350 0.002 0.000 0.268 398 E C -0.875 175.677 176.600 -0.079 0.000 0.879 398 E CA -0.800 55.653 56.400 0.088 0.000 0.762 398 E CB 2.463 32.232 29.700 0.115 0.000 1.199 398 E HN 0.768 nan 8.360 nan 0.000 0.422 399 M N 0.509 119.959 119.600 -0.250 0.000 2.575 399 M HA 0.784 5.265 4.480 0.002 0.000 0.284 399 M C -1.792 174.487 176.300 -0.034 0.000 1.253 399 M CA -0.717 54.278 55.300 -0.508 0.000 0.861 399 M CB 1.379 33.154 32.600 -1.375 0.000 1.733 399 M HN 0.553 nan 8.290 nan 0.000 0.462 400 W N 0.271 121.409 121.300 -0.270 0.000 3.213 400 W HA 0.818 5.479 4.660 0.003 0.000 0.318 400 W C -1.887 174.650 176.519 0.030 0.000 1.248 400 W CA -0.421 56.859 57.345 -0.109 0.000 1.187 400 W CB 0.769 30.197 29.460 -0.053 0.000 1.403 400 W HN 1.191 nan 8.180 nan 0.000 0.556 401 Q N 1.640 121.520 119.800 0.133 0.000 2.782 401 Q HA 0.790 5.131 4.340 0.002 0.000 0.308 401 Q C -1.273 174.534 176.000 -0.321 0.000 0.883 401 Q CA -1.151 54.618 55.803 -0.057 0.000 0.755 401 Q CB 1.405 30.065 28.738 -0.130 0.000 1.454 401 Q HN 0.961 nan 8.270 nan 0.000 0.452 402 A N 0.871 123.243 122.820 -0.746 0.000 2.257 402 A HA 0.578 4.899 4.320 0.002 0.000 0.290 402 A C -0.150 177.274 177.584 -0.266 0.000 1.201 402 A CA 0.032 51.590 52.037 -0.798 0.000 0.863 402 A CB -0.035 18.459 19.000 -0.845 0.000 1.256 402 A HN 0.831 nan 8.150 nan 0.000 0.506 403 N N -1.133 117.426 118.700 -0.235 0.000 2.443 403 N HA 0.399 5.140 4.740 0.002 0.000 0.294 403 N C 0.851 176.132 175.510 -0.381 0.000 1.289 403 N CA 0.263 53.059 53.050 -0.423 0.000 0.966 403 N CB -0.044 38.305 38.487 -0.231 0.000 1.122 403 N HN 0.601 nan 8.380 nan 0.000 0.569 404 A N -1.552 121.033 122.820 -0.392 0.000 2.070 404 A HA 0.084 4.405 4.320 0.002 0.000 0.220 404 A C 1.801 179.304 177.584 -0.134 0.000 1.159 404 A CA 1.568 53.448 52.037 -0.261 0.000 0.656 404 A CB -1.411 17.445 19.000 -0.240 0.000 0.800 404 A HN 0.808 nan 8.150 nan 0.000 0.453 405 G N -2.270 106.482 108.800 -0.079 0.000 2.986 405 G HA2 0.381 4.342 3.960 0.002 0.000 0.213 405 G HA3 0.381 4.342 3.960 0.002 0.000 0.213 405 G C 1.045 176.039 174.900 0.157 0.000 1.156 405 G CA 0.462 45.582 45.100 0.033 0.000 0.763 405 G HN 1.595 nan 8.290 nan 0.000 0.547 406 G N -0.480 108.358 108.800 0.062 0.000 2.132 406 G HA2 -0.223 3.738 3.960 0.002 0.000 0.228 406 G HA3 -0.223 3.738 3.960 0.002 0.000 0.228 406 G C 0.207 175.175 174.900 0.113 0.000 1.000 406 G CA 0.143 45.310 45.100 0.112 0.000 0.693 406 G HN 0.652 nan 8.290 nan 0.000 0.515 407 R N -0.139 120.393 120.500 0.053 0.000 2.346 407 R HA 0.690 5.032 4.340 0.002 0.000 0.311 407 R C -0.422 175.857 176.300 -0.034 0.000 0.983 407 R CA -0.946 55.206 56.100 0.085 0.000 0.880 407 R CB 0.234 30.581 30.300 0.078 0.000 1.100 407 R HN 0.151 nan 8.270 nan 0.000 0.453 408 Y N 2.103 122.403 120.300 -0.000 0.000 2.320 408 Y HA 0.364 4.915 4.550 0.002 0.000 0.324 408 Y C 0.839 176.763 175.900 0.040 0.000 1.190 408 Y CA -0.414 57.698 58.100 0.021 0.000 1.215 408 Y CB 1.231 39.693 38.460 0.003 0.000 1.221 408 Y HN 0.409 nan 8.280 nan 0.000 0.486 409 R N 3.415 124.024 120.500 0.181 0.000 3.657 409 R HA 0.130 4.471 4.340 0.002 0.000 0.220 409 R C -1.337 175.038 176.300 0.126 0.000 1.548 409 R CA 0.070 56.210 56.100 0.068 0.000 1.465 409 R CB -0.572 29.668 30.300 -0.100 0.000 1.330 409 R HN 0.652 nan 8.270 nan 0.000 0.707 410 H N 1.558 120.662 119.070 0.056 0.000 2.954 410 H HA 0.145 4.702 4.556 0.002 0.000 0.361 410 H C -0.066 175.274 175.328 0.020 0.000 1.122 410 H CA -0.670 55.391 56.048 0.021 0.000 1.217 410 H CB 1.536 31.298 29.762 -0.001 0.000 1.776 410 H HN 0.250 nan 8.280 nan 0.000 0.533 411 K N 2.361 122.844 120.400 0.138 0.000 2.049 411 K HA -0.245 4.076 4.320 0.002 0.000 0.219 411 K C 1.217 177.956 176.600 0.233 0.000 1.056 411 K CA 2.231 58.605 56.287 0.145 0.000 0.946 411 K CB -0.041 32.496 32.500 0.062 0.000 0.723 411 K HN 0.634 nan 8.250 nan 0.000 0.453 412 N N 0.738 119.687 118.700 0.414 0.000 2.519 412 N HA -0.131 4.610 4.740 0.002 0.000 0.186 412 N C 0.122 175.663 175.510 0.051 0.000 1.062 412 N CA 0.025 53.157 53.050 0.137 0.000 0.910 412 N CB -0.021 38.449 38.487 -0.028 0.000 0.958 412 N HN 0.171 nan 8.380 nan 0.000 0.445 413 D N 0.765 121.223 120.400 0.096 0.000 2.365 413 D HA 0.089 4.730 4.640 0.002 0.000 0.237 413 D C 0.178 176.545 176.300 0.111 0.000 1.190 413 D CA -0.295 53.754 54.000 0.083 0.000 0.867 413 D CB 0.493 41.362 40.800 0.115 0.000 1.050 413 D HN -0.115 nan 8.370 nan 0.000 0.491 414 R N 3.098 123.664 120.500 0.110 0.000 2.466 414 R HA 0.072 4.413 4.340 0.002 0.000 0.279 414 R C -0.166 176.227 176.300 0.154 0.000 0.976 414 R CA -0.647 55.518 56.100 0.108 0.000 1.081 414 R CB -1.226 29.122 30.300 0.080 0.000 1.215 414 R HN 0.442 nan 8.270 nan 0.000 0.546 415 Y N 2.403 122.727 120.300 0.039 0.000 2.597 415 Y HA -0.068 4.483 4.550 0.002 0.000 0.336 415 Y C 1.710 177.637 175.900 0.045 0.000 1.216 415 Y CA -0.596 57.531 58.100 0.044 0.000 1.463 415 Y CB 0.817 39.310 38.460 0.056 0.000 1.303 415 Y HN 0.096 nan 8.280 nan 0.000 0.576 416 L N 3.466 124.437 121.223 -0.421 0.000 2.456 416 L HA 0.206 4.547 4.340 0.002 0.000 0.224 416 L C 0.671 177.249 176.870 -0.487 0.000 1.148 416 L CA 0.852 55.457 54.840 -0.392 0.000 0.825 416 L CB -0.995 40.932 42.059 -0.220 0.000 0.937 416 L HN 0.655 nan 8.230 nan 0.000 0.450 417 A N 2.355 124.682 122.820 -0.820 0.000 2.450 417 A HA 0.481 4.802 4.320 0.002 0.000 0.255 417 A C -2.078 175.407 177.584 -0.165 0.000 1.096 417 A CA -1.161 50.647 52.037 -0.382 0.000 0.778 417 A CB -0.509 18.348 19.000 -0.239 0.000 1.031 417 A HN 0.266 nan 8.150 nan 0.000 0.494 418 P HA 0.201 nan 4.420 nan 0.000 0.272 418 P C -0.317 176.973 177.300 -0.017 0.000 1.230 418 P CA -0.134 62.939 63.100 -0.045 0.000 0.788 418 P CB 0.540 32.220 31.700 -0.033 0.000 0.949 419 L N 1.047 122.273 121.223 0.005 0.000 2.453 419 L HA 0.234 4.575 4.340 0.002 0.000 0.261 419 L C 0.965 177.853 176.870 0.031 0.000 1.179 419 L CA -0.076 54.778 54.840 0.024 0.000 0.813 419 L CB 0.230 42.310 42.059 0.034 0.000 1.110 419 L HN 0.367 nan 8.230 nan 0.000 0.466 420 D N 2.709 123.139 120.400 0.051 0.000 2.349 420 D HA 0.202 4.843 4.640 0.002 0.000 0.232 420 D C -1.710 174.670 176.300 0.135 0.000 1.071 420 D CA -2.022 52.023 54.000 0.074 0.000 0.832 420 D CB 1.878 42.718 40.800 0.066 0.000 1.086 420 D HN 0.177 nan 8.370 nan 0.000 0.504 421 P HA -0.101 nan 4.420 nan 0.000 0.221 421 P C -0.044 177.439 177.300 0.304 0.000 1.145 421 P CA 0.904 64.121 63.100 0.195 0.000 0.795 421 P CB 0.288 32.060 31.700 0.121 0.000 0.775 422 N N -1.712 117.148 118.700 0.267 0.000 2.273 422 N HA 0.181 4.922 4.740 0.002 0.000 0.231 422 N C -0.725 175.036 175.510 0.419 0.000 1.134 422 N CA -0.281 52.967 53.050 0.330 0.000 0.856 422 N CB -0.063 38.536 38.487 0.187 0.000 1.068 422 N HN 0.060 nan 8.380 nan 0.000 0.510 423 F N -0.399 119.617 119.950 0.110 0.000 2.536 423 F HA 0.565 5.093 4.527 0.002 0.000 0.322 423 F C 0.949 176.372 175.800 -0.629 0.000 1.144 423 F CA -0.934 56.987 58.000 -0.131 0.000 0.924 423 F CB 1.393 40.326 39.000 -0.110 0.000 1.181 423 F HN -0.055 nan 8.300 nan 0.000 0.438 424 G N 1.984 110.013 108.800 -1.286 0.000 2.570 424 G HA2 0.350 4.311 3.960 0.002 0.000 0.209 424 G HA3 0.350 4.311 3.960 0.002 0.000 0.209 424 G C 1.010 175.334 174.900 -0.960 0.000 1.168 424 G CA 0.291 44.624 45.100 -1.278 0.000 0.831 424 G HN 1.699 nan 8.290 nan 0.000 0.564 425 G N -1.211 106.852 108.800 -1.228 0.000 2.142 425 G HA2 -0.079 3.882 3.960 0.002 0.000 0.225 425 G HA3 -0.079 3.882 3.960 0.002 0.000 0.225 425 G C -0.188 174.561 174.900 -0.252 0.000 1.015 425 G CA 0.081 44.741 45.100 -0.734 0.000 0.716 425 G HN 0.991 nan 8.290 nan 0.000 0.508 426 V N -0.281 119.494 119.914 -0.231 0.000 2.540 426 V HA 0.938 5.059 4.120 0.002 0.000 0.302 426 V C 0.642 176.695 176.094 -0.068 0.000 1.035 426 V CA 0.054 62.306 62.300 -0.080 0.000 0.873 426 V CB 1.837 33.628 31.823 -0.054 0.000 0.992 426 V HN 1.109 nan 8.190 nan 0.000 0.428 427 G N 3.822 112.575 108.800 -0.078 0.000 2.690 427 G HA2 0.865 4.826 3.960 0.002 0.000 0.293 427 G HA3 0.865 4.826 3.960 0.002 0.000 0.293 427 G C -1.335 173.629 174.900 0.106 0.000 1.399 427 G CA -0.975 44.121 45.100 -0.006 0.000 0.890 427 G HN 0.877 nan 8.290 nan 0.000 0.485 428 R N -1.656 119.094 120.500 0.417 0.000 2.680 428 R HA 0.787 5.129 4.340 0.002 0.000 0.269 428 R C -1.504 175.036 176.300 0.400 0.000 1.026 428 R CA -0.867 55.482 56.100 0.415 0.000 0.889 428 R CB 1.482 31.959 30.300 0.294 0.000 1.241 428 R HN 0.988 nan 8.270 nan 0.000 0.463 429 C N 2.576 121.980 119.300 0.173 0.000 3.113 429 C HA 0.561 5.022 4.460 0.002 0.000 0.376 429 C C -1.504 173.355 174.990 -0.219 0.000 1.077 429 C CA -0.725 58.180 59.018 -0.189 0.000 1.253 429 C CB 1.409 28.915 27.740 -0.390 0.000 1.637 429 C HN 0.928 nan 8.230 nan 0.000 0.535 430 L N 5.273 126.232 121.223 -0.441 0.000 2.312 430 L HA 0.646 4.987 4.340 0.002 0.000 0.281 430 L C 1.100 177.911 176.870 -0.097 0.000 1.070 430 L CA 0.730 55.441 54.840 -0.216 0.000 0.805 430 L CB 1.832 43.709 42.059 -0.305 0.000 1.174 430 L HN 0.937 nan 8.230 nan 0.000 0.434 431 T N 0.196 114.762 114.554 0.019 0.000 2.900 431 T HA 0.268 4.619 4.350 0.002 0.000 0.307 431 T C 0.089 174.814 174.700 0.042 0.000 1.065 431 T CA -0.645 61.495 62.100 0.067 0.000 1.105 431 T CB 0.467 69.398 68.868 0.105 0.000 0.979 431 T HN 0.681 nan 8.240 nan 0.000 0.544 432 D N 1.329 121.767 120.400 0.065 0.000 2.398 432 D HA 0.148 4.789 4.640 0.002 0.000 0.264 432 D C 1.277 177.619 176.300 0.069 0.000 1.263 432 D CA -0.692 53.345 54.000 0.061 0.000 1.037 432 D CB -0.253 40.593 40.800 0.078 0.000 1.101 432 D HN 0.406 nan 8.370 nan 0.000 0.551 433 S N -1.353 114.387 115.700 0.067 0.000 2.442 433 S HA -0.118 4.353 4.470 0.002 0.000 0.236 433 S C 0.898 175.539 174.600 0.068 0.000 1.007 433 S CA 0.871 59.107 58.200 0.060 0.000 0.965 433 S CB -0.238 62.992 63.200 0.051 0.000 0.773 433 S HN 0.481 nan 8.310 nan 0.000 0.504 434 D N -0.126 120.342 120.400 0.113 0.000 2.363 434 D HA 0.232 4.873 4.640 0.002 0.000 0.214 434 D C 1.218 177.478 176.300 -0.068 0.000 1.093 434 D CA 0.395 54.462 54.000 0.111 0.000 0.837 434 D CB 0.518 41.513 40.800 0.325 0.000 0.948 434 D HN 0.458 nan 8.370 nan 0.000 0.507 435 G N 1.004 109.779 108.800 -0.041 0.000 2.148 435 G HA2 -0.300 3.662 3.960 0.002 0.000 0.254 435 G HA3 -0.300 3.662 3.960 0.002 0.000 0.254 435 G C -0.051 174.745 174.900 -0.172 0.000 0.981 435 G CA -0.023 45.015 45.100 -0.104 0.000 0.670 435 G HN 0.291 nan 8.290 nan 0.000 0.528 436 Y N -0.067 120.254 120.300 0.034 0.000 2.301 436 Y HA 0.611 5.162 4.550 0.002 0.000 0.325 436 Y C 0.622 176.542 175.900 0.034 0.000 1.203 436 Y CA -0.266 57.830 58.100 -0.006 0.000 1.255 436 Y CB 0.865 39.290 38.460 -0.059 0.000 1.232 436 Y HN 0.451 nan 8.280 nan 0.000 0.501 437 Y N -0.916 119.465 120.300 0.134 0.000 2.615 437 Y HA 0.829 5.380 4.550 0.002 0.000 0.341 437 Y C -0.991 174.888 175.900 -0.034 0.000 1.089 437 Y CA -1.440 56.649 58.100 -0.019 0.000 1.049 437 Y CB 1.741 40.185 38.460 -0.027 0.000 1.296 437 Y HN 0.504 nan 8.280 nan 0.000 0.470 438 S N 1.240 116.886 115.700 -0.090 0.000 2.552 438 S HA 0.808 5.279 4.470 0.002 0.000 0.272 438 S C -2.090 172.377 174.600 -0.223 0.000 1.150 438 S CA -0.688 57.457 58.200 -0.092 0.000 0.849 438 S CB 1.358 64.532 63.200 -0.043 0.000 1.113 438 S HN 0.654 nan 8.310 nan 0.000 0.458 439 F N 0.765 120.924 119.950 0.350 0.000 2.599 439 F HA 0.727 5.255 4.527 0.001 0.000 0.311 439 F C 0.201 176.122 175.800 0.201 0.000 1.076 439 F CA -0.697 57.474 58.000 0.285 0.000 0.937 439 F CB 2.233 41.396 39.000 0.272 0.000 1.282 439 F HN 0.787 nan 8.300 nan 0.000 0.460 440 R N 1.234 121.941 120.500 0.345 0.000 2.513 440 R HA 0.729 5.070 4.340 0.002 0.000 0.301 440 R C -1.156 175.265 176.300 0.202 0.000 0.968 440 R CA -0.008 56.221 56.100 0.216 0.000 0.872 440 R CB 2.081 32.456 30.300 0.125 0.000 1.177 440 R HN 0.896 nan 8.270 nan 0.000 0.444 441 T N 2.828 117.496 114.554 0.191 0.000 2.630 441 T HA 0.495 4.846 4.350 0.002 0.000 0.300 441 T C -1.501 173.266 174.700 0.110 0.000 1.261 441 T CA -0.546 61.670 62.100 0.194 0.000 1.060 441 T CB 0.702 69.691 68.868 0.201 0.000 1.670 441 T HN 0.537 nan 8.240 nan 0.000 0.473 442 I N -0.110 120.474 120.570 0.024 0.000 2.603 442 I HA 0.685 4.856 4.170 0.002 0.000 0.300 442 I C -0.241 175.765 176.117 -0.185 0.000 1.017 442 I CA -1.018 60.205 61.300 -0.128 0.000 1.098 442 I CB 1.510 39.359 38.000 -0.252 0.000 1.279 442 I HN 0.534 nan 8.210 nan 0.000 0.437 443 K N 5.445 125.716 120.400 -0.216 0.000 2.447 443 K HA 0.273 4.594 4.320 0.002 0.000 0.281 443 K C -2.225 174.158 176.600 -0.363 0.000 1.031 443 K CA -1.293 54.772 56.287 -0.370 0.000 1.019 443 K CB 0.414 32.608 32.500 -0.509 0.000 0.918 443 K HN 0.498 nan 8.250 nan 0.000 0.476 444 P HA 0.101 nan 4.420 nan 0.000 0.274 444 P C -0.377 176.782 177.300 -0.235 0.000 1.231 444 P CA -0.412 62.517 63.100 -0.284 0.000 0.790 444 P CB 1.051 32.599 31.700 -0.255 0.000 0.951 445 G N 1.468 110.176 108.800 -0.154 0.000 2.462 445 G HA2 0.570 4.531 3.960 0.002 0.000 0.319 445 G HA3 0.570 4.531 3.960 0.002 0.000 0.319 445 G C -2.750 172.189 174.900 0.065 0.000 1.171 445 G CA -1.692 43.380 45.100 -0.047 0.000 0.920 445 G HN 0.282 nan 8.290 nan 0.000 0.499 446 P HA 0.277 nan 4.420 nan 0.000 0.272 446 P C -0.839 176.681 177.300 0.368 0.000 1.240 446 P CA 0.030 63.277 63.100 0.246 0.000 0.791 446 P CB 0.614 32.461 31.700 0.245 0.000 0.978 447 H N -1.872 117.356 119.070 0.263 0.000 2.974 447 H HA 0.596 5.153 4.556 0.002 0.000 0.366 447 H C -3.100 172.088 175.328 -0.233 0.000 1.155 447 H CA -2.523 53.511 56.048 -0.024 0.000 1.186 447 H CB 1.133 30.870 29.762 -0.041 0.000 1.799 447 H HN 0.126 nan 8.280 nan 0.000 0.541 448 P HA 0.151 nan 4.420 nan 0.000 0.277 448 P C -0.910 176.245 177.300 -0.241 0.000 1.240 448 P CA -0.217 62.239 63.100 -1.073 0.000 0.798 448 P CB 1.069 31.805 31.700 -1.608 0.000 0.979 449 W N 1.242 122.274 121.300 -0.447 0.000 3.167 449 W HA 0.424 5.085 4.660 0.001 0.000 0.324 449 W C -0.975 175.442 176.519 -0.169 0.000 1.230 449 W CA -1.235 55.995 57.345 -0.192 0.000 1.184 449 W CB 0.540 29.935 29.460 -0.109 0.000 1.414 449 W HN 0.201 nan 8.180 nan 0.000 0.551 450 R N 3.077 123.496 120.500 -0.135 0.000 2.893 450 R HA 0.045 4.386 4.340 0.002 0.000 0.243 450 R C -0.092 175.942 176.300 -0.443 0.000 1.481 450 R CA 0.219 56.166 56.100 -0.255 0.000 1.250 450 R CB -0.150 30.090 30.300 -0.100 0.000 1.213 450 R HN 0.526 nan 8.270 nan 0.000 0.609 451 N N 0.385 118.627 118.700 -0.763 0.000 2.690 451 N HA 0.136 4.877 4.740 0.002 0.000 0.187 451 N C 0.624 175.878 175.510 -0.427 0.000 1.295 451 N CA 0.320 52.911 53.050 -0.766 0.000 1.100 451 N CB 0.097 37.705 38.487 -1.464 0.000 1.336 451 N HN 0.330 nan 8.380 nan 0.000 0.458 452 G N -0.260 108.297 108.800 -0.404 0.000 2.621 452 G HA2 0.273 4.234 3.960 0.002 0.000 0.271 452 G HA3 0.273 4.234 3.960 0.002 0.000 0.271 452 G C -1.764 173.009 174.900 -0.212 0.000 1.236 452 G CA -0.658 44.310 45.100 -0.220 0.000 0.958 452 G HN 0.327 nan 8.290 nan 0.000 0.512 453 P HA -0.027 nan 4.420 nan 0.000 0.222 453 P C 0.538 177.793 177.300 -0.074 0.000 1.147 453 P CA 1.106 64.150 63.100 -0.092 0.000 0.790 453 P CB 0.327 31.999 31.700 -0.047 0.000 0.780 454 N N -0.521 118.149 118.700 -0.051 0.000 2.664 454 N HA 0.078 4.819 4.740 0.002 0.000 0.287 454 N C -1.451 174.115 175.510 0.094 0.000 1.869 454 N CA -0.209 52.875 53.050 0.056 0.000 0.832 454 N CB -0.288 38.287 38.487 0.145 0.000 1.293 454 N HN -0.279 nan 8.380 nan 0.000 0.498 455 D N 0.413 120.736 120.400 -0.127 0.000 2.210 455 D HA 0.336 4.978 4.640 0.002 0.000 0.249 455 D C -0.724 175.517 176.300 -0.099 0.000 1.078 455 D CA 0.341 54.278 54.000 -0.104 0.000 0.875 455 D CB 0.577 41.105 40.800 -0.454 0.000 1.175 455 D HN 0.252 nan 8.370 nan 0.000 0.440 456 W N 2.089 123.468 121.300 0.132 0.000 2.957 456 W HA 0.338 4.999 4.660 0.002 0.000 0.336 456 W C 0.093 176.650 176.519 0.064 0.000 1.087 456 W CA -0.913 56.499 57.345 0.112 0.000 1.235 456 W CB 1.134 30.609 29.460 0.024 0.000 1.399 456 W HN -0.096 nan 8.180 nan 0.000 0.480 457 R N 2.694 123.233 120.500 0.066 0.000 2.390 457 R HA 0.345 4.686 4.340 0.002 0.000 0.291 457 R C -2.282 174.067 176.300 0.083 0.000 1.070 457 R CA -2.233 53.778 56.100 -0.148 0.000 1.014 457 R CB -0.034 29.959 30.300 -0.511 0.000 1.007 457 R HN 0.103 nan 8.270 nan 0.000 0.466 458 P HA 0.032 nan 4.420 nan 0.000 0.272 458 P C -0.635 176.864 177.300 0.331 0.000 1.230 458 P CA -0.192 63.001 63.100 0.155 0.000 0.788 458 P CB 0.513 32.258 31.700 0.076 0.000 0.949 459 A N 2.739 125.715 122.820 0.259 0.000 2.546 459 A HA 0.273 4.594 4.320 0.002 0.000 0.243 459 A C 0.311 178.124 177.584 0.382 0.000 1.063 459 A CA 0.612 52.778 52.037 0.216 0.000 0.757 459 A CB -0.774 18.242 19.000 0.026 0.000 0.991 459 A HN 0.745 nan 8.150 nan 0.000 0.503 460 H N -0.160 118.976 119.070 0.111 0.000 3.016 460 H HA 0.686 5.243 4.556 0.002 0.000 0.362 460 H C -1.769 173.430 175.328 -0.215 0.000 1.233 460 H CA -1.265 54.703 56.048 -0.134 0.000 1.124 460 H CB 0.994 30.549 29.762 -0.346 0.000 1.850 460 H HN 0.445 nan 8.280 nan 0.000 0.549 461 I N 2.327 122.686 120.570 -0.351 0.000 2.436 461 I HA 0.182 4.353 4.170 0.002 0.000 0.289 461 I C -0.056 175.767 176.117 -0.489 0.000 1.010 461 I CA -0.699 60.380 61.300 -0.367 0.000 1.098 461 I CB 1.733 39.606 38.000 -0.211 0.000 1.266 461 I HN 0.433 nan 8.210 nan 0.000 0.434 462 H N 5.876 124.553 119.070 -0.655 0.000 2.683 462 H HA 0.343 4.900 4.556 0.002 0.000 0.339 462 H C -1.149 173.610 175.328 -0.947 0.000 1.081 462 H CA 0.330 55.770 56.048 -1.013 0.000 1.432 462 H CB 1.077 29.544 29.762 -2.159 0.000 1.462 462 H HN 0.302 nan 8.280 nan 0.000 0.557 463 F N 0.181 119.836 119.950 -0.492 0.000 2.551 463 F HA 0.450 4.978 4.527 0.003 0.000 0.316 463 F C 0.568 176.375 175.800 0.012 0.000 1.089 463 F CA -0.626 57.257 58.000 -0.195 0.000 0.915 463 F CB 2.441 41.397 39.000 -0.073 0.000 1.186 463 F HN 0.554 nan 8.300 nan 0.000 0.456 464 G N 3.076 112.058 108.800 0.303 0.000 2.643 464 G HA2 0.720 4.681 3.960 0.002 0.000 0.305 464 G HA3 0.720 4.681 3.960 0.002 0.000 0.305 464 G C -1.814 173.220 174.900 0.223 0.000 1.387 464 G CA -0.546 44.724 45.100 0.283 0.000 0.982 464 G HN 0.428 nan 8.290 nan 0.000 0.501 465 I N 1.533 122.212 120.570 0.182 0.000 2.499 465 I HA 0.269 4.441 4.170 0.002 0.000 0.288 465 I C 1.203 177.395 176.117 0.124 0.000 1.048 465 I CA -0.634 60.754 61.300 0.147 0.000 1.062 465 I CB 2.303 40.378 38.000 0.125 0.000 1.238 465 I HN 0.572 nan 8.210 nan 0.000 0.426 466 S N 3.996 119.779 115.700 0.139 0.000 2.336 466 S HA 0.433 4.904 4.470 0.002 0.000 0.216 466 S C 1.146 175.812 174.600 0.110 0.000 1.032 466 S CA 0.517 58.814 58.200 0.162 0.000 0.973 466 S CB -0.608 62.773 63.200 0.302 0.000 0.888 466 S HN 1.455 nan 8.310 nan 0.000 0.455 467 G N 1.640 110.506 108.800 0.110 0.000 2.725 467 G HA2 -0.118 3.843 3.960 0.002 0.000 0.220 467 G HA3 -0.118 3.843 3.960 0.002 0.000 0.220 467 G C -2.272 172.665 174.900 0.062 0.000 1.357 467 G CA -0.285 44.858 45.100 0.071 0.000 0.866 467 G HN 0.364 nan 8.290 nan 0.000 0.548 468 P HA 0.147 nan 4.420 nan 0.000 0.225 468 P C 0.914 178.226 177.300 0.020 0.000 1.156 468 P CA 1.906 65.055 63.100 0.082 0.000 0.787 468 P CB 0.130 31.962 31.700 0.221 0.000 0.802 469 S N -1.745 113.885 115.700 -0.116 0.000 2.656 469 S HA 0.342 4.813 4.470 0.002 0.000 0.273 469 S C 0.855 175.353 174.600 -0.170 0.000 1.168 469 S CA -0.759 57.345 58.200 -0.160 0.000 0.817 469 S CB 0.292 63.291 63.200 -0.334 0.000 1.146 469 S HN 0.001 nan 8.310 nan 0.000 0.475 470 I N -1.234 119.266 120.570 -0.118 0.000 2.614 470 I HA 0.218 4.389 4.170 0.002 0.000 0.258 470 I C 2.127 178.165 176.117 -0.131 0.000 1.189 470 I CA 1.117 62.369 61.300 -0.080 0.000 1.462 470 I CB -0.642 37.336 38.000 -0.036 0.000 1.092 470 I HN 0.664 nan 8.210 nan 0.000 0.442 471 A N 1.870 124.545 122.820 -0.242 0.000 2.015 471 A HA -0.128 4.193 4.320 0.002 0.000 0.219 471 A C 2.429 179.834 177.584 -0.300 0.000 1.163 471 A CA 2.072 53.942 52.037 -0.277 0.000 0.646 471 A CB -1.113 17.669 19.000 -0.362 0.000 0.806 471 A HN 0.643 nan 8.150 nan 0.000 0.448 472 T N -2.301 112.030 114.554 -0.372 0.000 3.051 472 T HA 0.115 4.466 4.350 0.002 0.000 0.255 472 T C 0.912 175.566 174.700 -0.078 0.000 1.085 472 T CA 0.532 62.497 62.100 -0.225 0.000 1.109 472 T CB -0.358 68.368 68.868 -0.237 0.000 0.921 472 T HN 0.371 nan 8.240 nan 0.000 0.488 473 K N 1.473 121.838 120.400 -0.058 0.000 2.527 473 K HA 0.316 4.637 4.320 0.002 0.000 0.278 473 K C -0.759 175.857 176.600 0.027 0.000 0.981 473 K CA -0.280 56.014 56.287 0.012 0.000 1.009 473 K CB 0.107 32.623 32.500 0.027 0.000 0.895 473 K HN 0.337 nan 8.250 nan 0.000 0.493 474 L N 4.500 125.763 121.223 0.068 0.000 2.506 474 L HA 0.557 4.898 4.340 0.002 0.000 0.257 474 L C -1.763 175.185 176.870 0.129 0.000 0.964 474 L CA -0.480 54.411 54.840 0.086 0.000 0.836 474 L CB 1.697 43.816 42.059 0.099 0.000 1.384 474 L HN 0.796 nan 8.230 nan 0.000 0.410 475 I N 2.989 123.640 120.570 0.135 0.000 2.509 475 I HA 0.671 4.842 4.170 0.002 0.000 0.293 475 I C -0.236 175.970 176.117 0.149 0.000 1.020 475 I CA -0.215 61.192 61.300 0.178 0.000 1.088 475 I CB 2.220 40.350 38.000 0.216 0.000 1.267 475 I HN 0.724 nan 8.210 nan 0.000 0.430 476 T N 4.263 118.900 114.554 0.138 0.000 2.618 476 T HA 0.501 4.852 4.350 0.002 0.000 0.293 476 T C -1.838 172.839 174.700 -0.038 0.000 1.093 476 T CA -0.469 61.676 62.100 0.076 0.000 1.061 476 T CB 1.842 70.775 68.868 0.109 0.000 1.498 476 T HN 0.597 nan 8.240 nan 0.000 0.494 477 Q N 1.036 120.724 119.800 -0.188 0.000 2.315 477 Q HA 0.566 4.908 4.340 0.002 0.000 0.273 477 Q C -1.408 174.110 176.000 -0.804 0.000 1.053 477 Q CA -0.687 54.809 55.803 -0.511 0.000 0.817 477 Q CB 3.022 31.362 28.738 -0.663 0.000 1.326 477 Q HN 0.633 nan 8.270 nan 0.000 0.423 478 L N 2.035 122.680 121.223 -0.963 0.000 2.325 478 L HA 0.578 4.919 4.340 0.002 0.000 0.279 478 L C -1.617 174.516 176.870 -1.229 0.000 1.054 478 L CA -0.484 53.607 54.840 -1.249 0.000 0.804 478 L CB 0.640 41.883 42.059 -1.361 0.000 1.200 478 L HN 0.618 nan 8.230 nan 0.000 0.436 479 Y N 2.824 122.789 120.300 -0.558 0.000 2.630 479 Y HA 0.546 5.098 4.550 0.002 0.000 0.337 479 Y C -0.770 174.785 175.900 -0.575 0.000 1.051 479 Y CA -0.723 57.150 58.100 -0.379 0.000 1.121 479 Y CB 1.594 39.950 38.460 -0.173 0.000 1.299 479 Y HN 0.347 nan 8.280 nan 0.000 0.498 480 F N 0.176 120.120 119.950 -0.009 0.000 2.436 480 F HA 0.299 4.827 4.527 0.001 0.000 0.340 480 F C 0.360 176.175 175.800 0.025 0.000 1.113 480 F CA -1.269 56.667 58.000 -0.106 0.000 1.022 480 F CB 1.313 40.149 39.000 -0.273 0.000 1.128 480 F HN 0.435 nan 8.300 nan 0.000 0.466 481 E N 1.748 122.104 120.200 0.259 0.000 2.765 481 E HA 0.195 4.546 4.350 0.002 0.000 0.256 481 E C 1.236 177.947 176.600 0.186 0.000 0.935 481 E CA 1.241 57.773 56.400 0.220 0.000 0.954 481 E CB 0.123 29.988 29.700 0.275 0.000 0.908 481 E HN 0.928 nan 8.360 nan 0.000 0.500 482 G N 4.063 112.934 108.800 0.118 0.000 2.205 482 G HA2 -0.324 3.637 3.960 0.002 0.000 0.261 482 G HA3 -0.324 3.637 3.960 0.002 0.000 0.261 482 G C 0.109 175.046 174.900 0.062 0.000 0.980 482 G CA 0.216 45.364 45.100 0.080 0.000 0.632 482 G HN 0.757 nan 8.290 nan 0.000 0.533 483 D N 1.556 122.004 120.400 0.080 0.000 2.451 483 D HA 0.250 4.891 4.640 0.002 0.000 0.254 483 D C 0.037 176.344 176.300 0.013 0.000 1.204 483 D CA -1.100 52.932 54.000 0.052 0.000 0.896 483 D CB 1.163 42.021 40.800 0.097 0.000 1.136 483 D HN 0.238 nan 8.370 nan 0.000 0.499 484 P HA -0.073 nan 4.420 nan 0.000 0.226 484 P C 1.665 178.945 177.300 -0.033 0.000 1.153 484 P CA 0.533 63.620 63.100 -0.022 0.000 0.777 484 P CB 0.283 31.966 31.700 -0.029 0.000 0.794 485 L N -1.063 120.143 121.223 -0.028 0.000 2.291 485 L HA -0.053 4.289 4.340 0.002 0.000 0.214 485 L C 2.526 179.360 176.870 -0.060 0.000 1.120 485 L CA 0.564 55.390 54.840 -0.024 0.000 0.799 485 L CB -0.667 41.399 42.059 0.012 0.000 0.925 485 L HN -0.127 nan 8.230 nan 0.000 0.446 486 I N 0.835 121.348 120.570 -0.094 0.000 2.113 486 I HA -0.261 3.910 4.170 0.002 0.000 0.242 486 I C -0.334 175.675 176.117 -0.180 0.000 1.064 486 I CA 1.643 62.825 61.300 -0.196 0.000 1.320 486 I CB -1.658 36.226 38.000 -0.193 0.000 1.028 486 I HN 0.270 nan 8.210 nan 0.000 0.406 487 P HA -0.084 nan 4.420 nan 0.000 0.234 487 P C 1.366 178.625 177.300 -0.068 0.000 1.167 487 P CA 1.386 64.432 63.100 -0.089 0.000 0.763 487 P CB -0.059 31.605 31.700 -0.061 0.000 0.835 488 M N -2.124 117.443 119.600 -0.056 0.000 2.441 488 M HA 0.086 4.567 4.480 0.002 0.000 0.244 488 M C 0.712 177.008 176.300 -0.006 0.000 1.122 488 M CA -0.024 55.264 55.300 -0.021 0.000 1.041 488 M CB 0.033 32.635 32.600 0.003 0.000 1.438 488 M HN -0.119 nan 8.290 nan 0.000 0.484 489 C N 2.804 122.077 119.300 -0.044 0.000 2.482 489 C HA 0.232 4.693 4.460 0.002 0.000 0.378 489 C C -1.152 173.819 174.990 -0.033 0.000 1.284 489 C CA -1.461 57.541 59.018 -0.027 0.000 1.826 489 C CB 0.427 28.083 27.740 -0.140 0.000 2.473 489 C HN 0.245 nan 8.230 nan 0.000 0.562 490 P HA -0.054 nan 4.420 nan 0.000 0.220 490 P C 1.305 178.593 177.300 -0.020 0.000 1.148 490 P CA 1.385 64.518 63.100 0.055 0.000 0.803 490 P CB 0.102 31.891 31.700 0.149 0.000 0.782 491 I N -1.493 118.992 120.570 -0.143 0.000 2.233 491 I HA -0.173 3.998 4.170 0.002 0.000 0.243 491 I C 2.146 178.151 176.117 -0.186 0.000 1.093 491 I CA 1.098 62.212 61.300 -0.310 0.000 1.380 491 I CB -0.687 36.985 38.000 -0.547 0.000 1.067 491 I HN -0.196 nan 8.210 nan 0.000 0.413 492 V N 1.121 120.900 119.914 -0.225 0.000 2.255 492 V HA -0.329 3.792 4.120 0.002 0.000 0.247 492 V C 2.240 178.245 176.094 -0.148 0.000 1.051 492 V CA 1.917 64.070 62.300 -0.246 0.000 1.018 492 V CB -0.758 30.823 31.823 -0.403 0.000 0.641 492 V HN 0.390 nan 8.190 nan 0.000 0.445 493 K N 0.918 121.249 120.400 -0.115 0.000 2.520 493 K HA -0.138 4.183 4.320 0.002 0.000 0.197 493 K C 2.134 178.712 176.600 -0.035 0.000 1.043 493 K CA 1.351 57.598 56.287 -0.068 0.000 0.944 493 K CB -0.334 32.140 32.500 -0.043 0.000 0.770 493 K HN 0.697 nan 8.250 nan 0.000 0.480 494 S N 0.592 116.278 115.700 -0.022 0.000 2.474 494 S HA -0.064 4.407 4.470 0.002 0.000 0.235 494 S C 0.838 175.433 174.600 -0.009 0.000 0.997 494 S CA 0.397 58.611 58.200 0.023 0.000 0.949 494 S CB -0.342 62.903 63.200 0.075 0.000 0.766 494 S HN 0.155 nan 8.310 nan 0.000 0.517 495 I N 1.717 122.252 120.570 -0.060 0.000 2.304 495 I HA 0.367 4.538 4.170 0.002 0.000 0.291 495 I C 1.323 177.370 176.117 -0.116 0.000 1.018 495 I CA -0.408 60.822 61.300 -0.116 0.000 1.260 495 I CB 1.375 39.262 38.000 -0.187 0.000 1.390 495 I HN 0.189 nan 8.210 nan 0.000 0.475 496 A N 5.371 128.132 122.820 -0.098 0.000 1.929 496 A HA -0.131 4.191 4.320 0.002 0.000 0.216 496 A C 1.120 178.649 177.584 -0.092 0.000 1.176 496 A CA 0.902 52.897 52.037 -0.070 0.000 0.628 496 A CB -0.362 18.620 19.000 -0.031 0.000 0.816 496 A HN 0.817 nan 8.150 nan 0.000 0.444 497 N N 0.448 119.054 118.700 -0.156 0.000 2.414 497 N HA 0.195 4.936 4.740 0.002 0.000 0.256 497 N C -1.726 173.665 175.510 -0.199 0.000 1.029 497 N CA -1.728 51.230 53.050 -0.152 0.000 0.948 497 N CB 1.448 39.855 38.487 -0.133 0.000 1.102 497 N HN 0.035 nan 8.380 nan 0.000 0.496 498 P HA -0.153 nan 4.420 nan 0.000 0.219 498 P C 0.351 177.602 177.300 -0.082 0.000 1.146 498 P CA 1.267 64.313 63.100 -0.089 0.000 0.808 498 P CB 0.388 32.063 31.700 -0.042 0.000 0.779 499 E N 0.198 120.367 120.200 -0.051 0.000 2.150 499 E HA -0.064 4.287 4.350 0.002 0.000 0.193 499 E C 2.303 178.861 176.600 -0.072 0.000 0.985 499 E CA 1.293 57.718 56.400 0.041 0.000 0.814 499 E CB -0.753 29.081 29.700 0.223 0.000 0.752 499 E HN 0.201 nan 8.360 nan 0.000 0.466 500 A N 0.258 122.781 122.820 -0.496 0.000 1.930 500 A HA -0.121 4.200 4.320 0.002 0.000 0.217 500 A C 2.385 179.745 177.584 -0.373 0.000 1.175 500 A CA 1.061 52.553 52.037 -0.908 0.000 0.627 500 A CB -0.539 17.484 19.000 -1.628 0.000 0.815 500 A HN 0.146 nan 8.150 nan 0.000 0.443 501 V N 0.296 120.058 119.914 -0.254 0.000 2.407 501 V HA -0.273 3.848 4.120 0.002 0.000 0.248 501 V C 2.650 178.719 176.094 -0.041 0.000 1.055 501 V CA 1.969 64.190 62.300 -0.132 0.000 1.049 501 V CB -0.780 30.962 31.823 -0.135 0.000 0.662 501 V HN 0.543 nan 8.190 nan 0.000 0.455 502 Q N -0.260 119.524 119.800 -0.028 0.000 2.181 502 Q HA -0.265 4.076 4.340 0.002 0.000 0.205 502 Q C 2.201 178.242 176.000 0.068 0.000 0.980 502 Q CA 1.501 57.322 55.803 0.031 0.000 0.862 502 Q CB -0.397 28.365 28.738 0.039 0.000 0.905 502 Q HN 0.681 nan 8.270 nan 0.000 0.429 503 Q N -0.202 119.640 119.800 0.071 0.000 2.437 503 Q HA -0.020 4.321 4.340 0.002 0.000 0.210 503 Q C 1.459 177.547 176.000 0.146 0.000 0.972 503 Q CA 0.449 56.310 55.803 0.096 0.000 0.903 503 Q CB 0.192 29.009 28.738 0.131 0.000 0.967 503 Q HN 0.351 nan 8.270 nan 0.000 0.486 504 L N 0.093 121.423 121.223 0.177 0.000 2.640 504 L HA 0.238 4.579 4.340 0.002 0.000 0.230 504 L C 0.181 177.174 176.870 0.204 0.000 1.123 504 L CA -0.197 54.805 54.840 0.271 0.000 0.900 504 L CB 0.488 42.686 42.059 0.232 0.000 1.146 504 L HN 0.084 nan 8.230 nan 0.000 0.484 505 I N 0.909 121.587 120.570 0.180 0.000 2.325 505 I HA 0.263 4.434 4.170 0.002 0.000 0.291 505 I C 0.675 176.870 176.117 0.131 0.000 1.019 505 I CA -0.315 61.051 61.300 0.111 0.000 1.302 505 I CB 1.347 39.407 38.000 0.100 0.000 1.401 505 I HN -0.036 nan 8.210 nan 0.000 0.485 506 A N 8.033 130.845 122.820 -0.014 0.000 2.388 506 A HA 0.450 4.771 4.320 0.002 0.000 0.257 506 A C -0.098 177.642 177.584 0.260 0.000 1.095 506 A CA -0.532 51.565 52.037 0.099 0.000 0.791 506 A CB 0.358 19.245 19.000 -0.188 0.000 1.029 506 A HN 0.640 nan 8.150 nan 0.000 0.489 507 K N 1.997 122.571 120.400 0.290 0.000 2.164 507 K HA 0.391 4.712 4.320 0.002 0.000 0.258 507 K C -0.717 175.982 176.600 0.166 0.000 0.951 507 K CA -0.877 55.553 56.287 0.238 0.000 0.844 507 K CB 1.884 34.463 32.500 0.131 0.000 1.099 507 K HN 0.561 nan 8.250 nan 0.000 0.435 508 L N 1.948 123.183 121.223 0.020 0.000 2.499 508 L HA 0.002 4.344 4.340 0.002 0.000 0.273 508 L C -0.267 176.481 176.870 -0.203 0.000 1.195 508 L CA 0.866 55.473 54.840 -0.387 0.000 0.882 508 L CB 0.055 41.967 42.059 -0.244 0.000 1.133 508 L HN 0.562 nan 8.230 nan 0.000 0.483 509 D N 4.902 125.149 120.400 -0.256 0.000 2.404 509 D HA 0.184 4.825 4.640 0.002 0.000 0.267 509 D C 0.692 176.931 176.300 -0.102 0.000 1.194 509 D CA -0.345 53.588 54.000 -0.111 0.000 0.910 509 D CB 0.690 41.461 40.800 -0.048 0.000 1.090 509 D HN 0.507 nan 8.370 nan 0.000 0.511 510 M N 1.127 120.676 119.600 -0.085 0.000 2.374 510 M HA -0.051 4.430 4.480 0.002 0.000 0.264 510 M C 1.147 177.423 176.300 -0.041 0.000 1.067 510 M CA 0.626 55.889 55.300 -0.063 0.000 1.103 510 M CB -0.511 32.060 32.600 -0.049 0.000 1.402 510 M HN 0.332 nan 8.290 nan 0.000 0.444 511 N N 0.566 119.245 118.700 -0.035 0.000 2.331 511 N HA -0.118 4.623 4.740 0.002 0.000 0.180 511 N C 1.113 176.607 175.510 -0.027 0.000 1.019 511 N CA 0.945 53.978 53.050 -0.027 0.000 0.881 511 N CB -0.328 38.145 38.487 -0.023 0.000 0.972 511 N HN 0.364 nan 8.380 nan 0.000 0.435 512 N N 0.299 118.982 118.700 -0.028 0.000 2.280 512 N HA 0.161 4.902 4.740 0.002 0.000 0.192 512 N C -0.228 175.276 175.510 -0.010 0.000 1.109 512 N CA -0.176 52.862 53.050 -0.021 0.000 0.855 512 N CB 0.326 38.805 38.487 -0.014 0.000 0.974 512 N HN 0.143 nan 8.380 nan 0.000 0.482 513 A N 0.141 122.951 122.820 -0.017 0.000 2.366 513 A HA 0.357 4.678 4.320 0.002 0.000 0.249 513 A C -0.196 177.386 177.584 -0.002 0.000 1.084 513 A CA -0.204 51.827 52.037 -0.009 0.000 0.794 513 A CB 0.178 19.163 19.000 -0.025 0.000 1.034 513 A HN 0.242 nan 8.150 nan 0.000 0.491 514 N N 1.507 120.210 118.700 0.006 0.000 2.469 514 N HA 0.418 5.159 4.740 0.002 0.000 0.253 514 N C -2.888 172.624 175.510 0.004 0.000 0.970 514 N CA -1.482 51.572 53.050 0.007 0.000 0.940 514 N CB 1.083 39.579 38.487 0.015 0.000 1.128 514 N HN 0.277 nan 8.380 nan 0.000 0.503 515 P HA -0.011 nan 4.420 nan 0.000 0.264 515 P C 0.458 177.759 177.300 0.001 0.000 1.179 515 P CA 0.162 63.261 63.100 -0.001 0.000 0.763 515 P CB 0.391 32.089 31.700 -0.003 0.000 0.806 516 M N -0.589 119.011 119.600 0.001 0.000 2.763 516 M HA -0.264 4.217 4.480 0.002 0.000 0.178 516 M C 0.378 176.680 176.300 0.004 0.000 0.620 516 M CA 1.458 56.759 55.300 0.002 0.000 0.594 516 M CB -2.255 30.346 32.600 0.001 0.000 2.167 516 M HN 0.505 nan 8.290 nan 0.000 0.512 517 D N -0.416 119.988 120.400 0.007 0.000 3.118 517 D HA 0.249 4.890 4.640 0.002 0.000 0.222 517 D C 0.227 176.536 176.300 0.016 0.000 1.470 517 D CA 1.563 55.570 54.000 0.012 0.000 1.347 517 D CB 0.787 41.595 40.800 0.014 0.000 1.221 517 D HN 0.592 nan 8.370 nan 0.000 0.326 518 C N 0.523 119.835 119.300 0.021 0.000 3.170 518 C HA 0.786 5.247 4.460 0.002 0.000 0.319 518 C C -0.053 174.955 174.990 0.029 0.000 1.260 518 C CA -1.266 57.771 59.018 0.032 0.000 1.374 518 C CB 0.279 28.047 27.740 0.048 0.000 1.739 518 C HN 0.331 nan 8.230 nan 0.000 0.479 519 L N 1.747 122.993 121.223 0.039 0.000 2.567 519 L HA 0.846 5.188 4.340 0.002 0.000 0.238 519 L C 0.703 177.599 176.870 0.044 0.000 1.168 519 L CA -0.031 54.817 54.840 0.014 0.000 0.817 519 L CB 0.979 43.040 42.059 0.003 0.000 1.409 519 L HN 1.117 nan 8.230 nan 0.000 0.502 520 A N -0.422 122.377 122.820 -0.035 0.000 2.572 520 A HA 0.735 5.056 4.320 0.002 0.000 0.295 520 A C -1.993 175.478 177.584 -0.188 0.000 1.072 520 A CA -0.355 51.694 52.037 0.019 0.000 0.691 520 A CB 1.220 20.232 19.000 0.019 0.000 1.291 520 A HN 0.459 nan 8.150 nan 0.000 0.404 521 Y N -0.127 120.260 120.300 0.145 0.000 2.477 521 Y HA 0.711 5.261 4.550 0.001 0.000 0.347 521 Y C 0.217 176.199 175.900 0.136 0.000 0.981 521 Y CA -0.489 57.704 58.100 0.155 0.000 1.033 521 Y CB 2.278 40.867 38.460 0.214 0.000 1.245 521 Y HN 0.797 nan 8.280 nan 0.000 0.455 522 R N 2.645 123.295 120.500 0.250 0.000 2.338 522 R HA 0.603 4.944 4.340 0.002 0.000 0.317 522 R C -2.264 174.199 176.300 0.273 0.000 0.968 522 R CA -0.543 55.670 56.100 0.190 0.000 0.849 522 R CB 0.571 30.938 30.300 0.112 0.000 1.128 522 R HN 0.556 nan 8.270 nan 0.000 0.448 523 F N 4.391 124.378 119.950 0.061 0.000 2.745 523 F HA 0.420 4.948 4.527 0.001 0.000 0.343 523 F C -1.422 174.408 175.800 0.050 0.000 1.196 523 F CA -0.900 57.109 58.000 0.015 0.000 1.021 523 F CB 1.240 40.200 39.000 -0.067 0.000 1.297 523 F HN 0.561 nan 8.300 nan 0.000 0.486 524 D N 5.787 125.997 120.400 -0.316 0.000 2.229 524 D HA 0.555 5.196 4.640 0.002 0.000 0.249 524 D C -0.410 175.540 176.300 -0.584 0.000 1.027 524 D CA 0.108 53.930 54.000 -0.296 0.000 0.923 524 D CB 2.429 43.134 40.800 -0.158 0.000 1.174 524 D HN 0.417 nan 8.370 nan 0.000 0.443 525 I N 0.472 120.821 120.570 -0.369 0.000 2.608 525 I HA 0.301 4.472 4.170 0.002 0.000 0.295 525 I C -0.649 175.375 176.117 -0.155 0.000 1.049 525 I CA -0.882 60.215 61.300 -0.339 0.000 1.063 525 I CB 2.314 40.154 38.000 -0.268 0.000 1.248 525 I HN -0.067 nan 8.210 nan 0.000 0.424 526 V N 6.290 126.139 119.914 -0.108 0.000 2.444 526 V HA 0.495 4.617 4.120 0.002 0.000 0.294 526 V C -0.004 176.089 176.094 -0.001 0.000 1.022 526 V CA -0.564 61.706 62.300 -0.050 0.000 0.850 526 V CB 1.480 33.269 31.823 -0.056 0.000 0.992 526 V HN 0.478 nan 8.190 nan 0.000 0.426 527 L N 3.410 124.646 121.223 0.021 0.000 2.376 527 L HA 0.638 4.979 4.340 0.002 0.000 0.267 527 L C 0.617 177.530 176.870 0.072 0.000 1.035 527 L CA -1.125 53.748 54.840 0.056 0.000 0.800 527 L CB 0.959 43.055 42.059 0.062 0.000 1.290 527 L HN 0.514 nan 8.230 nan 0.000 0.462 528 R N 0.267 120.827 120.500 0.099 0.000 2.585 528 R HA 0.123 4.464 4.340 0.002 0.000 0.275 528 R C 0.244 176.676 176.300 0.221 0.000 1.018 528 R CA -0.008 56.175 56.100 0.139 0.000 1.072 528 R CB -0.039 30.362 30.300 0.169 0.000 0.953 528 R HN 0.790 nan 8.270 nan 0.000 0.419 529 G N 1.842 110.714 108.800 0.119 0.000 2.365 529 G HA2 -0.020 3.941 3.960 0.002 0.000 0.249 529 G HA3 -0.020 3.941 3.960 0.002 0.000 0.249 529 G C -0.598 174.504 174.900 0.338 0.000 1.288 529 G CA -0.314 44.877 45.100 0.151 0.000 0.887 529 G HN 0.550 nan 8.290 nan 0.000 0.524 530 Q N 1.028 121.021 119.800 0.322 0.000 2.293 530 Q HA 0.553 4.894 4.340 0.002 0.000 0.261 530 Q C 0.190 176.099 176.000 -0.151 0.000 0.960 530 Q CA -0.880 54.857 55.803 -0.110 0.000 0.882 530 Q CB 1.087 29.771 28.738 -0.090 0.000 1.275 530 Q HN 0.784 nan 8.270 nan 0.000 0.445 531 R N 0.002 120.331 120.500 -0.286 0.000 2.836 531 R HA 0.754 5.095 4.340 0.002 0.000 0.269 531 R C -1.199 174.925 176.300 -0.292 0.000 1.010 531 R CA -0.904 55.022 56.100 -0.290 0.000 0.930 531 R CB 0.708 30.881 30.300 -0.212 0.000 1.218 531 R HN 0.381 nan 8.270 nan 0.000 0.473 532 K N 0.475 120.731 120.400 -0.240 0.000 2.154 532 K HA 0.287 4.608 4.320 0.002 0.000 0.264 532 K C 0.284 176.732 176.600 -0.254 0.000 1.008 532 K CA -0.060 56.104 56.287 -0.206 0.000 0.937 532 K CB 0.377 32.788 32.500 -0.148 0.000 1.002 532 K HN 0.777 nan 8.250 nan 0.000 0.469 533 T N -0.228 114.194 114.554 -0.220 0.000 2.900 533 T HA 0.474 4.825 4.350 0.002 0.000 0.307 533 T C 0.040 174.629 174.700 -0.185 0.000 1.065 533 T CA 0.239 62.196 62.100 -0.238 0.000 1.105 533 T CB 0.025 68.815 68.868 -0.130 0.000 0.979 533 T HN 1.107 nan 8.240 nan 0.000 0.544 534 H N -1.116 117.921 119.070 -0.056 0.000 3.046 534 H HA 0.455 5.012 4.556 0.002 0.000 0.363 534 H C -0.468 174.862 175.328 0.004 0.000 1.203 534 H CA -2.443 53.515 56.048 -0.150 0.000 1.169 534 H CB -0.282 29.415 29.762 -0.108 0.000 1.851 534 H HN 0.573 nan 8.280 nan 0.000 0.546 535 F N -0.779 119.266 119.950 0.160 0.000 3.019 535 F HA -0.260 4.268 4.527 0.002 0.000 0.259 535 F C 0.448 176.295 175.800 0.079 0.000 0.976 535 F CA 1.231 59.283 58.000 0.086 0.000 0.876 535 F CB -1.586 37.445 39.000 0.050 0.000 0.784 535 F HN 0.702 nan 8.300 nan 0.000 0.786 536 E N 0.000 120.292 120.200 0.153 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.462 56.400 0.104 0.000 0.976 536 E CB 0.000 29.731 29.700 0.051 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440