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 1yko_1_B DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRHRH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC 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 0.000 177.300 177.300 0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 302 A N 0.332 123.152 122.820 -0.000 0.000 2.286 302 A HA 0.718 5.039 4.320 0.001 0.000 0.286 302 A C 0.226 177.815 177.584 0.007 0.000 1.097 302 A CA 0.488 52.527 52.037 0.004 0.000 0.821 302 A CB 0.418 19.422 19.000 0.005 0.000 1.076 302 A HN 1.000 nan 8.150 nan 0.000 0.490 303 Q N -0.094 119.712 119.800 0.010 0.000 2.399 303 Q HA 0.550 4.891 4.340 0.001 0.000 0.276 303 Q C -1.025 174.982 176.000 0.011 0.000 1.098 303 Q CA -0.293 55.514 55.803 0.007 0.000 0.827 303 Q CB 1.148 29.885 28.738 -0.002 0.000 1.386 303 Q HN 0.843 nan 8.270 nan 0.000 0.443 304 D N 0.055 120.459 120.400 0.006 0.000 2.522 304 D HA 0.225 4.866 4.640 0.001 0.000 0.218 304 D C 0.139 176.428 176.300 -0.018 0.000 1.149 304 D CA 0.188 54.192 54.000 0.006 0.000 0.981 304 D CB 0.025 40.831 40.800 0.010 0.000 1.041 304 D HN 0.620 nan 8.370 nan 0.000 0.518 305 N N 0.106 118.786 118.700 -0.033 0.000 2.166 305 N HA 0.118 4.858 4.740 0.001 0.000 0.213 305 N C -0.397 175.046 175.510 -0.112 0.000 1.222 305 N CA -0.455 52.557 53.050 -0.064 0.000 0.900 305 N CB 0.818 39.272 38.487 -0.055 0.000 1.055 305 N HN -0.027 nan 8.380 nan 0.000 0.515 306 S N 0.115 115.738 115.700 -0.127 0.000 2.621 306 S HA 0.621 5.092 4.470 0.001 0.000 0.302 306 S C -0.744 173.671 174.600 -0.308 0.000 1.093 306 S CA -0.767 57.271 58.200 -0.270 0.000 1.017 306 S CB 1.614 64.596 63.200 -0.363 0.000 1.077 306 S HN 0.070 nan 8.310 nan 0.000 0.517 307 R N 0.845 121.066 120.500 -0.465 0.000 2.686 307 R HA 0.532 4.873 4.340 0.001 0.000 0.283 307 R C -1.783 174.195 176.300 -0.537 0.000 0.978 307 R CA -0.514 55.391 56.100 -0.326 0.000 0.897 307 R CB 1.141 31.330 30.300 -0.186 0.000 1.192 307 R HN 0.553 nan 8.270 nan 0.000 0.457 308 F N 0.596 120.562 119.950 0.026 0.000 2.495 308 F HA 0.358 4.886 4.527 0.001 0.000 0.327 308 F C 0.628 176.454 175.800 0.043 0.000 1.103 308 F CA -1.073 56.955 58.000 0.046 0.000 0.949 308 F CB 1.607 40.630 39.000 0.038 0.000 1.142 308 F HN 0.015 nan 8.300 nan 0.000 0.457 309 V N 4.728 124.763 119.914 0.203 0.000 2.694 309 V HA -0.090 4.031 4.120 0.001 0.000 0.306 309 V C 0.611 176.770 176.094 0.108 0.000 1.054 309 V CA -0.276 62.088 62.300 0.107 0.000 1.161 309 V CB -0.264 31.568 31.823 0.015 0.000 0.916 309 V HN 0.350 nan 8.190 nan 0.000 0.490 310 I N 4.902 125.518 120.570 0.077 0.000 2.683 310 I HA 0.100 4.271 4.170 0.001 0.000 0.286 310 I C 1.074 177.230 176.117 0.065 0.000 1.175 310 I CA 0.349 61.691 61.300 0.070 0.000 1.429 310 I CB -0.308 37.726 38.000 0.057 0.000 1.371 310 I HN 0.645 nan 8.210 nan 0.000 0.569 311 R N 3.491 124.037 120.500 0.077 0.000 2.570 311 R HA -0.016 4.325 4.340 0.001 0.000 0.277 311 R C -0.104 176.276 176.300 0.133 0.000 1.039 311 R CA -0.203 55.965 56.100 0.114 0.000 1.065 311 R CB 0.266 30.610 30.300 0.075 0.000 0.964 311 R HN 0.460 nan 8.270 nan 0.000 0.428 312 D N 2.769 123.280 120.400 0.186 0.000 2.393 312 D HA 0.044 4.685 4.640 0.001 0.000 0.232 312 D C 0.392 176.878 176.300 0.309 0.000 1.192 312 D CA -0.060 54.047 54.000 0.180 0.000 0.882 312 D CB 0.596 41.455 40.800 0.099 0.000 1.038 312 D HN 0.362 nan 8.370 nan 0.000 0.499 313 R N 2.670 123.298 120.500 0.215 0.000 2.328 313 R HA 0.087 4.428 4.340 0.001 0.000 0.200 313 R C 0.767 177.179 176.300 0.186 0.000 0.983 313 R CA 0.059 56.281 56.100 0.202 0.000 1.062 313 R CB 0.293 30.659 30.300 0.110 0.000 0.956 313 R HN 0.322 nan 8.270 nan 0.000 0.479 314 N N -0.457 118.361 118.700 0.197 0.000 2.388 314 N HA -0.090 4.651 4.740 0.001 0.000 0.176 314 N C 0.974 176.606 175.510 0.204 0.000 1.062 314 N CA 0.447 53.595 53.050 0.163 0.000 0.895 314 N CB 0.180 38.750 38.487 0.139 0.000 1.018 314 N HN 0.375 nan 8.380 nan 0.000 0.456 315 W N 1.857 123.176 121.300 0.031 0.000 2.481 315 W HA 0.001 4.660 4.660 -0.001 0.000 0.293 315 W C 0.365 176.848 176.519 -0.060 0.000 1.201 315 W CA 0.705 58.027 57.345 -0.038 0.000 1.328 315 W CB -0.123 29.280 29.460 -0.095 0.000 1.112 315 W HN 0.006 nan 8.180 nan 0.000 0.546 316 H N 1.305 120.470 119.070 0.159 0.000 2.671 316 H HA 0.105 4.663 4.556 0.002 0.000 0.372 316 H C -1.746 173.583 175.328 0.002 0.000 1.227 316 H CA -0.750 55.330 56.048 0.054 0.000 1.426 316 H CB 0.185 30.011 29.762 0.107 0.000 1.480 316 H HN -0.130 nan 8.280 nan 0.000 0.611 317 P HA 0.031 nan 4.420 nan 0.000 0.272 317 P C 0.048 177.405 177.300 0.095 0.000 1.223 317 P CA -0.370 62.773 63.100 0.072 0.000 0.784 317 P CB 1.209 32.949 31.700 0.066 0.000 0.923 318 K N 1.139 121.583 120.400 0.072 0.000 2.149 318 K HA 0.250 4.571 4.320 0.001 0.000 0.245 318 K C 1.497 178.139 176.600 0.069 0.000 1.024 318 K CA -0.204 56.123 56.287 0.067 0.000 0.899 318 K CB 0.348 32.880 32.500 0.053 0.000 1.038 318 K HN 0.446 nan 8.250 nan 0.000 0.496 319 A N 1.261 124.113 122.820 0.053 0.000 1.872 319 A HA -0.084 4.237 4.320 0.001 0.000 0.214 319 A C 0.788 178.395 177.584 0.038 0.000 1.187 319 A CA 0.922 52.986 52.037 0.045 0.000 0.614 319 A CB -0.112 18.906 19.000 0.029 0.000 0.826 319 A HN 0.414 nan 8.150 nan 0.000 0.442 320 L N 2.010 123.252 121.223 0.032 0.000 2.259 320 L HA 0.451 4.792 4.340 0.001 0.000 0.288 320 L C -0.209 176.684 176.870 0.038 0.000 1.051 320 L CA 0.547 55.401 54.840 0.022 0.000 0.824 320 L CB 0.759 42.826 42.059 0.013 0.000 1.206 320 L HN 0.227 nan 8.230 nan 0.000 0.429 321 T N 2.510 117.096 114.554 0.053 0.000 3.226 321 T HA 0.394 4.745 4.350 0.001 0.000 0.378 321 T C -1.944 172.804 174.700 0.080 0.000 1.380 321 T CA -1.524 60.624 62.100 0.080 0.000 1.396 321 T CB 0.934 69.881 68.868 0.132 0.000 1.044 321 T HN 0.343 nan 8.240 nan 0.000 0.586 322 P HA -0.206 nan 4.420 nan 0.000 0.219 322 P C 1.152 178.479 177.300 0.044 0.000 1.153 322 P CA 1.326 64.443 63.100 0.027 0.000 0.865 322 P CB 0.114 31.823 31.700 0.015 0.000 0.788 323 D N -2.791 117.652 120.400 0.071 0.000 2.219 323 D HA -0.143 4.497 4.640 0.001 0.000 0.205 323 D C 0.616 177.012 176.300 0.158 0.000 0.970 323 D CA 0.897 54.944 54.000 0.078 0.000 0.851 323 D CB -0.514 40.325 40.800 0.065 0.000 0.943 323 D HN 0.239 nan 8.370 nan 0.000 0.488 324 Y N 2.545 122.880 120.300 0.059 0.000 2.676 324 Y HA 0.173 4.724 4.550 0.002 0.000 0.338 324 Y C 1.101 177.047 175.900 0.076 0.000 1.057 324 Y CA -1.134 57.046 58.100 0.133 0.000 1.314 324 Y CB -0.128 38.428 38.460 0.159 0.000 1.164 324 Y HN -0.261 nan 8.280 nan 0.000 0.509 325 K N 1.671 122.117 120.400 0.077 0.000 2.089 325 K HA -0.175 4.146 4.320 0.001 0.000 0.210 325 K C 1.445 177.953 176.600 -0.153 0.000 1.048 325 K CA 2.244 58.498 56.287 -0.056 0.000 0.926 325 K CB -0.039 32.425 32.500 -0.059 0.000 0.714 325 K HN 0.565 nan 8.250 nan 0.000 0.448 326 T N 0.625 115.021 114.554 -0.263 0.000 3.007 326 T HA -0.096 4.255 4.350 0.001 0.000 0.270 326 T C 1.924 176.414 174.700 -0.349 0.000 1.107 326 T CA 1.352 63.285 62.100 -0.280 0.000 1.118 326 T CB -0.182 68.550 68.868 -0.227 0.000 0.889 326 T HN 0.352 nan 8.240 nan 0.000 0.506 327 S N 0.870 116.283 115.700 -0.479 0.000 2.522 327 S HA 0.089 4.560 4.470 0.001 0.000 0.227 327 S C 1.919 176.438 174.600 -0.135 0.000 0.986 327 S CA 0.059 58.081 58.200 -0.297 0.000 0.929 327 S CB -0.672 62.379 63.200 -0.247 0.000 0.769 327 S HN 0.517 nan 8.310 nan 0.000 0.529 328 I N 1.871 122.372 120.570 -0.114 0.000 2.163 328 I HA -0.054 4.117 4.170 0.001 0.000 0.240 328 I C 2.923 179.009 176.117 -0.052 0.000 1.081 328 I CA 1.351 62.613 61.300 -0.063 0.000 1.353 328 I CB -0.514 37.455 38.000 -0.051 0.000 1.054 328 I HN 0.447 nan 8.210 nan 0.000 0.407 329 A N 0.321 123.105 122.820 -0.059 0.000 2.169 329 A HA 0.059 4.380 4.320 0.001 0.000 0.212 329 A C 1.765 179.324 177.584 -0.041 0.000 1.153 329 A CA 0.473 52.484 52.037 -0.043 0.000 0.756 329 A CB -0.242 18.734 19.000 -0.040 0.000 0.813 329 A HN 0.336 nan 8.150 nan 0.000 0.471 330 R N 0.510 120.977 120.500 -0.056 0.000 2.700 330 R HA 0.192 4.533 4.340 0.001 0.000 0.377 330 R C -0.667 175.614 176.300 -0.032 0.000 1.130 330 R CA 0.361 56.435 56.100 -0.044 0.000 1.055 330 R CB 0.439 30.707 30.300 -0.055 0.000 1.387 330 R HN 0.455 nan 8.270 nan 0.000 0.580 331 S N -0.295 115.389 115.700 -0.026 0.000 2.521 331 S HA 0.587 5.058 4.470 0.001 0.000 0.295 331 S C -2.689 171.907 174.600 -0.005 0.000 1.098 331 S CA -1.755 56.438 58.200 -0.012 0.000 0.999 331 S CB 2.285 65.479 63.200 -0.011 0.000 1.034 331 S HN -0.128 nan 8.310 nan 0.000 0.483 332 P HA 0.385 nan 4.420 nan 0.000 0.271 332 P C 0.471 177.773 177.300 0.004 0.000 1.216 332 P CA -0.613 62.489 63.100 0.002 0.000 0.771 332 P CB 0.540 32.244 31.700 0.006 0.000 0.864 333 R N 0.856 121.357 120.500 0.002 0.000 2.173 333 R HA 0.082 4.423 4.340 0.001 0.000 0.208 333 R C 0.706 177.009 176.300 0.006 0.000 1.035 333 R CA 0.775 56.877 56.100 0.003 0.000 1.004 333 R CB 0.005 30.306 30.300 0.001 0.000 0.917 333 R HN 0.591 nan 8.270 nan 0.000 0.462 334 Q N 0.125 119.928 119.800 0.006 0.000 2.317 334 Q HA 0.411 4.752 4.340 0.001 0.000 0.229 334 Q C -0.376 175.630 176.000 0.010 0.000 0.984 334 Q CA -0.293 55.515 55.803 0.007 0.000 0.911 334 Q CB 1.067 29.809 28.738 0.007 0.000 1.217 334 Q HN 0.060 nan 8.270 nan 0.000 0.501 335 A N 1.481 124.307 122.820 0.011 0.000 2.340 335 A HA 0.429 4.750 4.320 0.001 0.000 0.268 335 A C -0.052 177.540 177.584 0.013 0.000 1.100 335 A CA -0.527 51.518 52.037 0.013 0.000 0.803 335 A CB 0.165 19.173 19.000 0.015 0.000 1.043 335 A HN 0.653 nan 8.150 nan 0.000 0.488 336 L N 1.978 123.209 121.223 0.015 0.000 2.453 336 L HA 0.156 4.497 4.340 0.001 0.000 0.272 336 L C -0.244 176.635 176.870 0.015 0.000 1.182 336 L CA -0.375 54.473 54.840 0.014 0.000 0.858 336 L CB 0.553 42.620 42.059 0.014 0.000 1.120 336 L HN 0.402 nan 8.230 nan 0.000 0.474 337 V N 2.740 122.663 119.914 0.014 0.000 2.385 337 V HA 0.096 4.216 4.120 0.001 0.000 0.269 337 V C 0.477 176.581 176.094 0.017 0.000 1.043 337 V CA -0.267 62.042 62.300 0.015 0.000 0.906 337 V CB 1.195 33.026 31.823 0.013 0.000 0.995 337 V HN 0.775 nan 8.190 nan 0.000 0.467 338 S N 6.710 122.421 115.700 0.019 0.000 2.481 338 S HA 0.556 5.027 4.470 0.001 0.000 0.276 338 S C -0.093 174.521 174.600 0.023 0.000 1.247 338 S CA -0.279 57.935 58.200 0.023 0.000 1.053 338 S CB 0.056 63.271 63.200 0.025 0.000 0.925 338 S HN 0.650 nan 8.310 nan 0.000 0.491 339 I N 1.396 121.981 120.570 0.025 0.000 2.646 339 I HA 0.694 4.865 4.170 0.001 0.000 0.299 339 I C -2.353 173.783 176.117 0.032 0.000 1.036 339 I CA -2.550 58.765 61.300 0.026 0.000 1.074 339 I CB 1.281 39.295 38.000 0.023 0.000 1.258 339 I HN 0.316 nan 8.210 nan 0.000 0.430 340 P HA 0.210 nan 4.420 nan 0.000 0.274 340 P C -1.172 176.154 177.300 0.043 0.000 1.231 340 P CA -0.321 62.802 63.100 0.038 0.000 0.790 340 P CB 0.797 32.517 31.700 0.034 0.000 0.951 341 Q N 0.700 120.533 119.800 0.054 0.000 2.297 341 Q HA 0.297 4.638 4.340 0.001 0.000 0.267 341 Q C 0.581 176.614 176.000 0.055 0.000 1.006 341 Q CA -0.035 55.808 55.803 0.068 0.000 0.896 341 Q CB 0.658 29.456 28.738 0.100 0.000 1.186 341 Q HN 0.592 nan 8.270 nan 0.000 0.392 342 S N 1.515 117.246 115.700 0.053 0.000 2.837 342 S HA 0.398 4.869 4.470 0.001 0.000 0.314 342 S C 0.771 175.400 174.600 0.049 0.000 1.098 342 S CA -0.887 57.338 58.200 0.042 0.000 0.903 342 S CB 0.408 63.627 63.200 0.031 0.000 1.310 342 S HN 0.733 nan 8.310 nan 0.000 0.581 343 I N 1.010 121.603 120.570 0.037 0.000 2.454 343 I HA -0.128 4.043 4.170 0.001 0.000 0.254 343 I C 1.965 178.104 176.117 0.038 0.000 1.156 343 I CA 1.162 62.484 61.300 0.038 0.000 1.433 343 I CB -0.305 37.709 38.000 0.024 0.000 1.082 343 I HN 0.700 nan 8.210 nan 0.000 0.432 344 S N 0.509 116.227 115.700 0.031 0.000 2.402 344 S HA -0.160 4.311 4.470 0.001 0.000 0.229 344 S C 1.608 176.224 174.600 0.026 0.000 1.021 344 S CA 1.432 59.647 58.200 0.024 0.000 0.974 344 S CB -0.097 63.115 63.200 0.019 0.000 0.800 344 S HN 0.520 nan 8.310 nan 0.000 0.484 345 E N 0.085 120.309 120.200 0.040 0.000 2.340 345 E HA 0.036 4.387 4.350 0.001 0.000 0.198 345 E C 2.070 178.710 176.600 0.067 0.000 0.961 345 E CA 0.922 57.346 56.400 0.039 0.000 0.905 345 E CB -0.109 29.619 29.700 0.048 0.000 0.884 345 E HN 0.576 nan 8.360 nan 0.000 0.491 346 T N -1.624 113.012 114.554 0.138 0.000 3.129 346 T HA 0.048 4.399 4.350 0.001 0.000 0.251 346 T C 0.975 175.819 174.700 0.240 0.000 1.117 346 T CA 0.364 62.642 62.100 0.298 0.000 1.034 346 T CB -0.384 68.648 68.868 0.274 0.000 0.968 346 T HN 0.130 nan 8.240 nan 0.000 0.526 347 T N -1.526 113.091 114.554 0.105 0.000 2.949 347 T HA 0.776 5.127 4.350 0.001 0.000 0.287 347 T C 0.029 174.739 174.700 0.017 0.000 1.034 347 T CA -0.467 61.672 62.100 0.065 0.000 1.018 347 T CB 1.886 70.776 68.868 0.037 0.000 1.135 347 T HN 0.541 nan 8.240 nan 0.000 0.532 348 G N 0.626 109.425 108.800 -0.002 0.000 2.547 348 G HA2 0.617 4.578 3.960 0.001 0.000 0.291 348 G HA3 0.617 4.578 3.960 0.001 0.000 0.291 348 G C -3.146 171.707 174.900 -0.079 0.000 1.471 348 G CA -1.146 43.935 45.100 -0.030 0.000 0.798 348 G HN 0.792 nan 8.290 nan 0.000 0.504 349 P HA 0.200 nan 4.420 nan 0.000 0.271 349 P C -0.984 176.037 177.300 -0.464 0.000 1.218 349 P CA -0.401 62.471 63.100 -0.381 0.000 0.780 349 P CB 1.218 32.564 31.700 -0.590 0.000 0.901 350 N N 2.030 120.447 118.700 -0.472 0.000 2.417 350 N HA 0.197 4.938 4.740 0.001 0.000 0.274 350 N C -0.803 174.471 175.510 -0.394 0.000 0.987 350 N CA -0.446 52.428 53.050 -0.293 0.000 0.912 350 N CB 0.572 38.970 38.487 -0.149 0.000 1.177 350 N HN 0.217 nan 8.380 nan 0.000 0.490 351 F N 1.705 121.676 119.950 0.036 0.000 2.819 351 F HA 0.233 4.761 4.527 0.001 0.000 0.294 351 F C 1.902 177.752 175.800 0.083 0.000 1.166 351 F CA -0.388 57.650 58.000 0.063 0.000 1.374 351 F CB 0.464 39.552 39.000 0.146 0.000 0.956 351 F HN 0.415 nan 8.300 nan 0.000 0.509 352 S N -0.908 114.829 115.700 0.061 0.000 2.368 352 S HA -0.196 4.275 4.470 0.001 0.000 0.224 352 S C 1.287 175.880 174.600 -0.012 0.000 1.029 352 S CA 1.258 59.448 58.200 -0.016 0.000 0.988 352 S CB -0.419 62.614 63.200 -0.279 0.000 0.838 352 S HN 0.580 nan 8.310 nan 0.000 0.462 353 H N -0.170 118.952 119.070 0.086 0.000 2.555 353 H HA 0.317 4.874 4.556 0.002 0.000 0.283 353 H C -0.135 175.164 175.328 -0.048 0.000 1.037 353 H CA -0.576 55.486 56.048 0.024 0.000 1.169 353 H CB 0.001 29.768 29.762 0.009 0.000 1.375 353 H HN 0.136 nan 8.280 nan 0.000 0.582 354 L N 1.273 122.462 121.223 -0.057 0.000 2.349 354 L HA 0.307 4.648 4.340 0.001 0.000 0.275 354 L C 0.845 177.370 176.870 -0.575 0.000 1.115 354 L CA -0.221 54.430 54.840 -0.315 0.000 0.820 354 L CB 0.911 42.707 42.059 -0.439 0.000 1.135 354 L HN 0.133 nan 8.230 nan 0.000 0.445 355 G N 4.740 113.312 108.800 -0.380 0.000 2.530 355 G HA2 0.313 4.274 3.960 0.001 0.000 0.313 355 G HA3 0.313 4.274 3.960 0.001 0.000 0.313 355 G C -0.677 174.063 174.900 -0.266 0.000 0.971 355 G CA -0.337 44.616 45.100 -0.245 0.000 1.237 355 G HN 0.399 nan 8.290 nan 0.000 0.446 356 F N 1.706 121.691 119.950 0.057 0.000 2.412 356 F HA 0.470 4.998 4.527 0.002 0.000 0.348 356 F C 1.270 177.098 175.800 0.047 0.000 1.102 356 F CA -0.528 57.507 58.000 0.057 0.000 1.196 356 F CB 1.309 40.348 39.000 0.066 0.000 1.144 356 F HN 0.472 nan 8.300 nan 0.000 0.541 357 G N 0.851 109.789 108.800 0.230 0.000 2.569 357 G HA2 0.388 4.349 3.960 0.001 0.000 0.249 357 G HA3 0.388 4.349 3.960 0.001 0.000 0.249 357 G C 0.781 175.748 174.900 0.113 0.000 1.216 357 G CA -0.173 45.001 45.100 0.123 0.000 0.845 357 G HN 0.918 nan 8.290 nan 0.000 0.568 358 A N 0.396 123.199 122.820 -0.029 0.000 1.978 358 A HA -0.081 4.240 4.320 0.001 0.000 0.220 358 A C 1.639 179.137 177.584 -0.143 0.000 1.170 358 A CA 1.370 53.326 52.037 -0.134 0.000 0.636 358 A CB -0.338 18.454 19.000 -0.347 0.000 0.810 358 A HN 0.663 nan 8.150 nan 0.000 0.448 359 H N -0.952 118.159 119.070 0.069 0.000 2.505 359 H HA 0.124 4.681 4.556 0.001 0.000 0.286 359 H C 0.401 175.709 175.328 -0.035 0.000 1.072 359 H CA -0.031 55.982 56.048 -0.059 0.000 1.141 359 H CB 0.032 29.775 29.762 -0.032 0.000 1.550 359 H HN 0.395 nan 8.280 nan 0.000 0.547 360 D N 0.595 121.112 120.400 0.194 0.000 2.228 360 D HA -0.151 4.490 4.640 0.001 0.000 0.203 360 D C 1.836 178.306 176.300 0.284 0.000 0.988 360 D CA 1.318 55.460 54.000 0.236 0.000 0.864 360 D CB 0.027 41.004 40.800 0.296 0.000 0.928 360 D HN 0.760 nan 8.370 nan 0.000 0.469 361 H N -2.533 116.664 119.070 0.212 0.000 2.595 361 H HA 0.211 4.767 4.556 0.001 0.000 0.265 361 H C 0.116 175.648 175.328 0.341 0.000 0.953 361 H CA -0.204 56.022 56.048 0.296 0.000 1.197 361 H CB 0.251 30.019 29.762 0.011 0.000 1.438 361 H HN -0.196 nan 8.280 nan 0.000 0.531 362 D N 1.239 121.516 120.400 -0.205 0.000 2.456 362 D HA 0.072 4.713 4.640 0.001 0.000 0.219 362 D C 0.283 176.607 176.300 0.040 0.000 1.126 362 D CA -0.417 53.527 54.000 -0.094 0.000 0.890 362 D CB 0.919 41.581 40.800 -0.229 0.000 1.025 362 D HN 0.236 nan 8.370 nan 0.000 0.511 363 L N 3.541 124.838 121.223 0.123 0.000 2.610 363 L HA -0.002 4.339 4.340 0.001 0.000 0.232 363 L C 1.892 178.877 176.870 0.192 0.000 1.149 363 L CA 0.430 55.338 54.840 0.113 0.000 0.872 363 L CB -0.158 41.984 42.059 0.137 0.000 0.992 363 L HN 0.397 nan 8.230 nan 0.000 0.447 364 L N -1.554 119.758 121.223 0.149 0.000 2.529 364 L HA 0.092 4.432 4.340 0.001 0.000 0.223 364 L C 1.540 178.446 176.870 0.060 0.000 1.113 364 L CA 1.279 56.201 54.840 0.136 0.000 0.861 364 L CB 0.076 42.187 42.059 0.087 0.000 1.012 364 L HN 0.195 nan 8.230 nan 0.000 0.461 365 L N -1.471 119.748 121.223 -0.008 0.000 3.076 365 L HA 0.166 4.507 4.340 0.001 0.000 0.271 365 L C 1.335 178.182 176.870 -0.038 0.000 1.152 365 L CA 0.080 54.857 54.840 -0.104 0.000 0.996 365 L CB -0.075 41.748 42.059 -0.393 0.000 1.453 365 L HN 0.221 nan 8.230 nan 0.000 0.571 366 N N 0.116 118.842 118.700 0.042 0.000 2.571 366 N HA -0.147 4.594 4.740 0.001 0.000 0.189 366 N C 1.107 176.702 175.510 0.142 0.000 1.154 366 N CA 0.891 54.002 53.050 0.102 0.000 0.907 366 N CB -0.074 38.481 38.487 0.114 0.000 0.977 366 N HN 0.300 nan 8.380 nan 0.000 0.449 367 F N 0.928 120.857 119.950 -0.035 0.000 2.532 367 F HA 0.331 4.859 4.527 0.002 0.000 0.278 367 F C 0.310 176.103 175.800 -0.011 0.000 0.975 367 F CA -0.300 57.677 58.000 -0.038 0.000 1.292 367 F CB -0.222 38.735 39.000 -0.071 0.000 1.112 367 F HN 0.012 nan 8.300 nan 0.000 0.703 368 N N 2.442 121.191 118.700 0.081 0.000 2.612 368 N HA -0.275 4.466 4.740 0.001 0.000 0.303 368 N C -0.821 174.633 175.510 -0.094 0.000 1.320 368 N CA 0.766 53.819 53.050 0.006 0.000 0.675 368 N CB -0.488 37.992 38.487 -0.012 0.000 1.032 368 N HN 0.535 nan 8.380 nan 0.000 0.513 369 N N 2.356 121.034 118.700 -0.037 0.000 2.598 369 N HA 0.183 4.924 4.740 0.001 0.000 0.309 369 N C 0.574 176.078 175.510 -0.011 0.000 1.645 369 N CA 0.468 53.482 53.050 -0.061 0.000 0.936 369 N CB 0.454 38.905 38.487 -0.060 0.000 1.323 369 N HN 0.797 nan 8.380 nan 0.000 0.497 370 G N 0.138 108.933 108.800 -0.009 0.000 2.165 370 G HA2 -0.134 3.827 3.960 0.001 0.000 0.226 370 G HA3 -0.134 3.827 3.960 0.001 0.000 0.226 370 G C 0.177 175.086 174.900 0.015 0.000 1.035 370 G CA -0.144 44.957 45.100 0.001 0.000 0.744 370 G HN 0.697 nan 8.290 nan 0.000 0.501 371 G N -1.799 107.016 108.800 0.026 0.000 2.441 371 G HA2 0.632 4.592 3.960 0.001 0.000 0.294 371 G HA3 0.632 4.592 3.960 0.001 0.000 0.294 371 G C -1.715 173.214 174.900 0.049 0.000 1.393 371 G CA -0.673 44.447 45.100 0.034 0.000 0.796 371 G HN 0.847 nan 8.290 nan 0.000 0.494 372 L N 1.143 122.392 121.223 0.043 0.000 2.322 372 L HA 0.642 4.983 4.340 0.001 0.000 0.279 372 L C -1.964 174.939 176.870 0.055 0.000 1.036 372 L CA -1.866 53.003 54.840 0.048 0.000 0.807 372 L CB 1.454 43.529 42.059 0.026 0.000 1.226 372 L HN 0.281 nan 8.230 nan 0.000 0.433 373 P HA 0.268 nan 4.420 nan 0.000 0.272 373 P C -0.727 176.548 177.300 -0.043 0.000 1.223 373 P CA -0.123 62.998 63.100 0.036 0.000 0.784 373 P CB 0.495 32.230 31.700 0.057 0.000 0.923 374 I N 1.707 122.232 120.570 -0.074 0.000 2.342 374 I HA 0.602 4.773 4.170 0.001 0.000 0.291 374 I C 0.994 177.021 176.117 -0.150 0.000 1.010 374 I CA 0.562 61.811 61.300 -0.085 0.000 1.308 374 I CB 0.543 38.507 38.000 -0.061 0.000 1.400 374 I HN 0.541 nan 8.210 nan 0.000 0.488 375 G N 4.553 113.276 108.800 -0.129 0.000 2.361 375 G HA2 0.035 3.996 3.960 0.001 0.000 0.305 375 G HA3 0.035 3.996 3.960 0.001 0.000 0.305 375 G C -1.431 173.397 174.900 -0.120 0.000 1.367 375 G CA -1.001 44.004 45.100 -0.158 0.000 0.951 375 G HN 0.548 nan 8.290 nan 0.000 0.615 376 E N 0.939 121.064 120.200 -0.124 0.000 2.104 376 E HA 0.281 4.632 4.350 0.001 0.000 0.278 376 E C 0.304 176.869 176.600 -0.059 0.000 1.127 376 E CA -0.132 56.219 56.400 -0.082 0.000 0.897 376 E CB 0.568 30.212 29.700 -0.093 0.000 1.043 376 E HN 0.369 nan 8.360 nan 0.000 0.410 377 R N 3.415 123.901 120.500 -0.024 0.000 2.421 377 R HA 0.231 4.572 4.340 0.001 0.000 0.305 377 R C 0.303 176.636 176.300 0.055 0.000 1.039 377 R CA 0.261 56.368 56.100 0.013 0.000 1.003 377 R CB -0.199 30.113 30.300 0.019 0.000 0.959 377 R HN 0.532 nan 8.270 nan 0.000 0.427 378 I N -1.080 119.549 120.570 0.098 0.000 3.074 378 I HA 0.563 4.734 4.170 0.001 0.000 0.310 378 I C -0.741 175.501 176.117 0.207 0.000 1.153 378 I CA -1.364 60.040 61.300 0.172 0.000 0.993 378 I CB 2.069 40.227 38.000 0.263 0.000 1.237 378 I HN 0.368 nan 8.210 nan 0.000 0.443 379 I N 3.573 124.280 120.570 0.229 0.000 2.378 379 I HA 0.427 4.598 4.170 0.001 0.000 0.291 379 I C -0.788 175.512 176.117 0.305 0.000 0.992 379 I CA -1.039 60.402 61.300 0.235 0.000 1.154 379 I CB 2.074 40.167 38.000 0.155 0.000 1.315 379 I HN 0.298 nan 8.210 nan 0.000 0.448 380 V N 6.253 126.391 119.914 0.372 0.000 2.293 380 V HA 0.678 4.799 4.120 0.001 0.000 0.275 380 V C 0.274 176.582 176.094 0.357 0.000 1.021 380 V CA -0.269 62.294 62.300 0.439 0.000 0.815 380 V CB 0.844 33.002 31.823 0.559 0.000 1.025 380 V HN 0.837 nan 8.190 nan 0.000 0.448 381 A N 3.618 126.518 122.820 0.133 0.000 2.387 381 A HA 1.093 5.413 4.320 0.001 0.000 0.303 381 A C 0.190 177.572 177.584 -0.338 0.000 1.145 381 A CA -0.099 51.814 52.037 -0.206 0.000 0.801 381 A CB 2.150 21.092 19.000 -0.096 0.000 1.342 381 A HN 1.350 nan 8.150 nan 0.000 0.440 382 G N -0.589 107.840 108.800 -0.618 0.000 2.323 382 G HA2 0.496 4.457 3.960 0.001 0.000 0.291 382 G HA3 0.496 4.457 3.960 0.001 0.000 0.291 382 G C -1.532 173.249 174.900 -0.198 0.000 1.278 382 G CA -0.691 44.242 45.100 -0.279 0.000 0.860 382 G HN 0.780 nan 8.290 nan 0.000 0.504 383 R N -0.932 119.510 120.500 -0.096 0.000 2.750 383 R HA 0.685 5.026 4.340 0.001 0.000 0.281 383 R C -1.342 174.933 176.300 -0.042 0.000 0.972 383 R CA -0.637 55.312 56.100 -0.253 0.000 0.912 383 R CB 2.328 32.281 30.300 -0.578 0.000 1.187 383 R HN 0.408 nan 8.270 nan 0.000 0.464 384 V N 5.152 125.047 119.914 -0.031 0.000 2.334 384 V HA 0.351 4.472 4.120 0.001 0.000 0.281 384 V C 0.036 176.102 176.094 -0.048 0.000 1.016 384 V CA -0.556 61.737 62.300 -0.011 0.000 0.832 384 V CB 1.123 32.970 31.823 0.040 0.000 0.999 384 V HN 0.579 nan 8.190 nan 0.000 0.439 385 V N 1.540 121.422 119.914 -0.052 0.000 3.113 385 V HA 0.841 4.962 4.120 0.001 0.000 0.316 385 V C -0.464 175.631 176.094 0.001 0.000 1.125 385 V CA -0.807 61.474 62.300 -0.031 0.000 1.026 385 V CB 2.239 34.033 31.823 -0.049 0.000 1.080 385 V HN 0.742 nan 8.190 nan 0.000 0.444 386 D N 0.139 120.560 120.400 0.036 0.000 2.529 386 D HA 0.257 4.898 4.640 0.001 0.000 0.273 386 D C 0.727 177.033 176.300 0.009 0.000 1.197 386 D CA -0.429 53.609 54.000 0.062 0.000 1.070 386 D CB 1.219 42.107 40.800 0.148 0.000 1.134 386 D HN 0.612 nan 8.370 nan 0.000 0.590 387 Q N -1.304 118.465 119.800 -0.052 0.000 2.291 387 Q HA -0.124 4.217 4.340 0.001 0.000 0.205 387 Q C 1.134 176.984 176.000 -0.250 0.000 0.970 387 Q CA 1.101 56.787 55.803 -0.195 0.000 0.876 387 Q CB -0.247 28.308 28.738 -0.305 0.000 0.935 387 Q HN 0.536 nan 8.270 nan 0.000 0.455 388 Y N -0.914 119.377 120.300 -0.015 0.000 2.511 388 Y HA 0.107 4.658 4.550 0.002 0.000 0.279 388 Y C 1.595 177.483 175.900 -0.020 0.000 1.157 388 Y CA 0.405 58.494 58.100 -0.019 0.000 1.300 388 Y CB 0.640 39.090 38.460 -0.016 0.000 1.052 388 Y HN 0.215 nan 8.280 nan 0.000 0.529 389 G N 0.658 109.510 108.800 0.086 0.000 2.157 389 G HA2 -0.317 3.644 3.960 0.001 0.000 0.248 389 G HA3 -0.317 3.644 3.960 0.001 0.000 0.248 389 G C 0.257 175.183 174.900 0.044 0.000 0.979 389 G CA -0.021 45.104 45.100 0.041 0.000 0.650 389 G HN 0.321 nan 8.290 nan 0.000 0.529 390 K N 1.280 121.727 120.400 0.077 0.000 2.339 390 K HA 0.445 4.765 4.320 0.001 0.000 0.286 390 K C -2.243 174.375 176.600 0.031 0.000 1.050 390 K CA -1.796 54.523 56.287 0.053 0.000 0.956 390 K CB 0.825 33.366 32.500 0.068 0.000 0.990 390 K HN 0.026 nan 8.250 nan 0.000 0.475 391 P HA -0.064 nan 4.420 nan 0.000 0.267 391 P C -1.124 176.183 177.300 0.012 0.000 1.200 391 P CA -0.262 62.828 63.100 -0.016 0.000 0.772 391 P CB 0.654 32.341 31.700 -0.022 0.000 0.855 392 V N 5.449 125.369 119.914 0.010 0.000 2.277 392 V HA 0.276 4.397 4.120 0.001 0.000 0.269 392 V C -1.799 174.319 176.094 0.039 0.000 1.036 392 V CA -1.659 60.665 62.300 0.040 0.000 0.821 392 V CB 0.805 32.660 31.823 0.053 0.000 1.052 392 V HN 0.575 nan 8.190 nan 0.000 0.462 393 P HA 0.286 nan 4.420 nan 0.000 0.279 393 P C -0.156 177.178 177.300 0.057 0.000 1.252 393 P CA -0.442 62.686 63.100 0.046 0.000 0.811 393 P CB 0.534 32.258 31.700 0.040 0.000 1.035 394 N N -2.400 116.335 118.700 0.058 0.000 2.714 394 N HA -0.154 4.586 4.740 0.001 0.000 0.252 394 N C -0.394 175.182 175.510 0.111 0.000 1.014 394 N CA 0.860 53.953 53.050 0.071 0.000 0.735 394 N CB -1.483 37.037 38.487 0.056 0.000 0.924 394 N HN 0.456 nan 8.380 nan 0.000 0.540 395 T N 0.237 114.857 114.554 0.109 0.000 2.888 395 T HA 0.536 4.887 4.350 0.001 0.000 0.284 395 T C -0.566 174.217 174.700 0.138 0.000 1.017 395 T CA -0.747 61.441 62.100 0.147 0.000 1.022 395 T CB 1.075 70.013 68.868 0.117 0.000 1.013 395 T HN 0.212 nan 8.240 nan 0.000 0.465 396 L N 5.862 127.195 121.223 0.184 0.000 2.313 396 L HA 0.537 4.878 4.340 0.001 0.000 0.282 396 L C -0.900 176.007 176.870 0.062 0.000 1.092 396 L CA 0.121 55.013 54.840 0.088 0.000 0.831 396 L CB 0.478 42.491 42.059 -0.076 0.000 1.159 396 L HN 0.376 nan 8.230 nan 0.000 0.442 397 V N 5.713 125.667 119.914 0.066 0.000 2.334 397 V HA 0.443 4.564 4.120 0.001 0.000 0.281 397 V C -0.119 176.065 176.094 0.149 0.000 1.016 397 V CA -0.655 61.706 62.300 0.101 0.000 0.832 397 V CB 1.274 33.134 31.823 0.062 0.000 0.999 397 V HN 0.757 nan 8.190 nan 0.000 0.439 398 E N 4.996 125.226 120.200 0.051 0.000 2.207 398 E HA 0.812 5.163 4.350 0.001 0.000 0.270 398 E C -0.716 175.753 176.600 -0.218 0.000 0.927 398 E CA -0.831 55.573 56.400 0.006 0.000 0.799 398 E CB 2.357 32.097 29.700 0.067 0.000 1.172 398 E HN 0.716 nan 8.360 nan 0.000 0.404 399 M N 0.601 120.001 119.600 -0.334 0.000 2.470 399 M HA 0.691 5.172 4.480 0.001 0.000 0.285 399 M C -1.970 174.259 176.300 -0.119 0.000 1.213 399 M CA -0.703 54.245 55.300 -0.586 0.000 0.901 399 M CB 1.128 32.842 32.600 -1.476 0.000 1.718 399 M HN 0.556 nan 8.290 nan 0.000 0.469 400 W N 1.127 122.259 121.300 -0.281 0.000 3.083 400 W HA 0.882 5.544 4.660 0.002 0.000 0.333 400 W C -1.603 174.918 176.519 0.004 0.000 1.217 400 W CA -0.436 56.825 57.345 -0.140 0.000 1.170 400 W CB 0.952 30.346 29.460 -0.110 0.000 1.437 400 W HN 1.182 nan 8.180 nan 0.000 0.557 401 Q N 1.352 121.252 119.800 0.167 0.000 2.782 401 Q HA 0.797 5.138 4.340 0.001 0.000 0.308 401 Q C -1.451 174.584 176.000 0.059 0.000 0.883 401 Q CA -1.229 54.630 55.803 0.095 0.000 0.755 401 Q CB 1.429 30.184 28.738 0.030 0.000 1.454 401 Q HN 0.916 nan 8.270 nan 0.000 0.452 402 A N 0.740 123.456 122.820 -0.173 0.000 2.247 402 A HA 0.677 4.997 4.320 0.001 0.000 0.313 402 A C -0.388 177.172 177.584 -0.040 0.000 1.109 402 A CA -0.181 51.620 52.037 -0.393 0.000 0.890 402 A CB 0.259 18.768 19.000 -0.818 0.000 1.239 402 A HN 0.815 nan 8.150 nan 0.000 0.506 403 N N -0.744 117.918 118.700 -0.064 0.000 2.374 403 N HA 0.396 5.137 4.740 0.001 0.000 0.284 403 N C 0.861 176.237 175.510 -0.223 0.000 1.280 403 N CA 0.200 53.141 53.050 -0.181 0.000 0.963 403 N CB -0.021 38.411 38.487 -0.091 0.000 1.141 403 N HN 0.622 nan 8.380 nan 0.000 0.565 404 A N -1.617 121.037 122.820 -0.276 0.000 2.125 404 A HA 0.067 4.388 4.320 0.001 0.000 0.219 404 A C 1.748 179.284 177.584 -0.080 0.000 1.156 404 A CA 1.539 53.461 52.037 -0.192 0.000 0.671 404 A CB -1.400 17.482 19.000 -0.196 0.000 0.794 404 A HN 0.810 nan 8.150 nan 0.000 0.459 405 G N -2.449 106.329 108.800 -0.037 0.000 3.126 405 G HA2 0.389 4.350 3.960 0.001 0.000 0.224 405 G HA3 0.389 4.350 3.960 0.001 0.000 0.224 405 G C 1.041 176.061 174.900 0.200 0.000 1.142 405 G CA 0.443 45.580 45.100 0.061 0.000 0.759 405 G HN 1.567 nan 8.290 nan 0.000 0.550 406 G N -0.364 108.509 108.800 0.122 0.000 2.132 406 G HA2 -0.237 3.724 3.960 0.001 0.000 0.234 406 G HA3 -0.237 3.724 3.960 0.001 0.000 0.234 406 G C 0.259 175.207 174.900 0.081 0.000 0.989 406 G CA 0.231 45.434 45.100 0.171 0.000 0.676 406 G HN 0.695 nan 8.290 nan 0.000 0.522 407 R N 0.474 120.991 120.500 0.030 0.000 2.294 407 R HA 0.670 5.010 4.340 0.001 0.000 0.319 407 R C 0.042 176.282 176.300 -0.100 0.000 0.984 407 R CA -0.720 55.408 56.100 0.047 0.000 0.861 407 R CB 0.351 30.692 30.300 0.069 0.000 1.104 407 R HN 0.413 nan 8.270 nan 0.000 0.451 408 H N 1.604 120.654 119.070 -0.033 0.000 2.483 408 H HA 0.373 4.929 4.556 0.001 0.000 0.338 408 H C -0.253 175.081 175.328 0.009 0.000 1.152 408 H CA -0.651 55.385 56.048 -0.020 0.000 1.264 408 H CB 1.126 30.856 29.762 -0.053 0.000 1.510 408 H HN 0.357 nan 8.280 nan 0.000 0.530 409 R N 2.657 123.223 120.500 0.110 0.000 3.235 409 R HA 0.134 4.475 4.340 0.001 0.000 0.232 409 R C -1.060 175.290 176.300 0.083 0.000 1.475 409 R CA -0.088 56.028 56.100 0.026 0.000 1.405 409 R CB -0.530 29.694 30.300 -0.127 0.000 1.266 409 R HN 0.642 nan 8.270 nan 0.000 0.650 410 H N 1.255 120.328 119.070 0.005 0.000 3.038 410 H HA 0.136 4.693 4.556 0.002 0.000 0.362 410 H C -0.207 175.117 175.328 -0.007 0.000 1.167 410 H CA -0.631 55.407 56.048 -0.018 0.000 1.197 410 H CB 1.691 31.428 29.762 -0.042 0.000 1.840 410 H HN 0.199 nan 8.280 nan 0.000 0.540 411 K N 1.646 122.128 120.400 0.136 0.000 2.209 411 K HA -0.006 4.315 4.320 0.001 0.000 0.204 411 K C 1.372 178.079 176.600 0.179 0.000 1.048 411 K CA 1.333 57.694 56.287 0.123 0.000 0.940 411 K CB 0.095 32.615 32.500 0.034 0.000 0.729 411 K HN 0.514 nan 8.250 nan 0.000 0.451 412 N N 0.411 119.299 118.700 0.313 0.000 2.446 412 N HA -0.088 4.653 4.740 0.001 0.000 0.179 412 N C -0.201 175.327 175.510 0.031 0.000 1.054 412 N CA 0.015 53.126 53.050 0.102 0.000 0.905 412 N CB 0.179 38.660 38.487 -0.011 0.000 0.973 412 N HN 0.080 nan 8.380 nan 0.000 0.448 413 D N 1.140 121.570 120.400 0.050 0.000 2.374 413 D HA 0.064 4.705 4.640 0.001 0.000 0.240 413 D C 0.295 176.653 176.300 0.097 0.000 1.229 413 D CA -0.076 53.955 54.000 0.052 0.000 0.895 413 D CB 0.420 41.267 40.800 0.080 0.000 1.046 413 D HN -0.062 nan 8.370 nan 0.000 0.498 414 R N 2.947 123.508 120.500 0.101 0.000 2.388 414 R HA 0.019 4.360 4.340 0.001 0.000 0.247 414 R C -0.019 176.375 176.300 0.157 0.000 0.931 414 R CA -0.540 55.623 56.100 0.105 0.000 1.082 414 R CB -0.977 29.370 30.300 0.079 0.000 1.135 414 R HN 0.430 nan 8.270 nan 0.000 0.525 415 Y N 2.339 122.661 120.300 0.037 0.000 2.610 415 Y HA -0.072 4.479 4.550 0.002 0.000 0.332 415 Y C 1.582 177.510 175.900 0.047 0.000 1.201 415 Y CA -0.722 57.406 58.100 0.046 0.000 1.465 415 Y CB 0.639 39.134 38.460 0.059 0.000 1.283 415 Y HN 0.065 nan 8.280 nan 0.000 0.563 416 L N 3.143 124.179 121.223 -0.312 0.000 2.642 416 L HA 0.217 4.558 4.340 0.001 0.000 0.236 416 L C 0.949 177.551 176.870 -0.447 0.000 1.169 416 L CA 0.540 55.188 54.840 -0.321 0.000 0.851 416 L CB -0.970 40.991 42.059 -0.163 0.000 0.968 416 L HN 0.582 nan 8.230 nan 0.000 0.453 417 A N 1.991 124.337 122.820 -0.789 0.000 2.409 417 A HA 0.527 4.848 4.320 0.001 0.000 0.262 417 A C -1.960 175.504 177.584 -0.200 0.000 1.113 417 A CA -1.293 50.476 52.037 -0.447 0.000 0.790 417 A CB -0.302 18.458 19.000 -0.400 0.000 1.046 417 A HN 0.147 nan 8.150 nan 0.000 0.496 418 P HA 0.198 nan 4.420 nan 0.000 0.272 418 P C -0.396 176.887 177.300 -0.027 0.000 1.240 418 P CA -0.166 62.900 63.100 -0.056 0.000 0.791 418 P CB 0.652 32.328 31.700 -0.040 0.000 0.978 419 L N 0.956 122.176 121.223 -0.005 0.000 2.439 419 L HA 0.244 4.585 4.340 0.001 0.000 0.261 419 L C 0.984 177.867 176.870 0.022 0.000 1.153 419 L CA -0.116 54.731 54.840 0.012 0.000 0.808 419 L CB 0.262 42.333 42.059 0.021 0.000 1.126 419 L HN 0.363 nan 8.230 nan 0.000 0.460 420 D N 2.947 123.370 120.400 0.038 0.000 2.329 420 D HA 0.191 4.832 4.640 0.001 0.000 0.232 420 D C -1.688 174.677 176.300 0.108 0.000 1.088 420 D CA -1.905 52.133 54.000 0.062 0.000 0.835 420 D CB 1.805 42.643 40.800 0.062 0.000 1.078 420 D HN 0.217 nan 8.370 nan 0.000 0.495 421 P HA -0.071 nan 4.420 nan 0.000 0.228 421 P C -0.070 177.427 177.300 0.329 0.000 1.151 421 P CA 0.759 63.981 63.100 0.204 0.000 0.770 421 P CB 0.364 32.141 31.700 0.129 0.000 0.786 422 N N -1.965 116.909 118.700 0.290 0.000 2.200 422 N HA 0.194 4.935 4.740 0.001 0.000 0.224 422 N C -0.679 175.082 175.510 0.418 0.000 1.179 422 N CA -0.300 52.964 53.050 0.356 0.000 0.877 422 N CB 0.250 38.857 38.487 0.200 0.000 1.072 422 N HN 0.062 nan 8.380 nan 0.000 0.519 423 F N -0.493 119.478 119.950 0.036 0.000 2.529 423 F HA 0.575 5.103 4.527 0.001 0.000 0.320 423 F C 0.964 176.372 175.800 -0.655 0.000 1.118 423 F CA -0.828 57.069 58.000 -0.171 0.000 0.915 423 F CB 1.592 40.519 39.000 -0.122 0.000 1.161 423 F HN -0.066 nan 8.300 nan 0.000 0.445 424 G N 1.643 109.708 108.800 -1.225 0.000 2.692 424 G HA2 0.371 4.332 3.960 0.001 0.000 0.209 424 G HA3 0.371 4.332 3.960 0.001 0.000 0.209 424 G C 0.911 175.262 174.900 -0.914 0.000 1.166 424 G CA 0.236 44.631 45.100 -1.175 0.000 0.844 424 G HN 1.608 nan 8.290 nan 0.000 0.596 425 G N -1.155 106.954 108.800 -1.151 0.000 2.135 425 G HA2 -0.023 3.938 3.960 0.001 0.000 0.183 425 G HA3 -0.023 3.938 3.960 0.001 0.000 0.183 425 G C -0.198 174.548 174.900 -0.258 0.000 1.004 425 G CA -0.013 44.663 45.100 -0.707 0.000 0.677 425 G HN 1.061 nan 8.290 nan 0.000 0.512 426 V N -0.499 119.274 119.914 -0.235 0.000 2.680 426 V HA 0.990 5.111 4.120 0.001 0.000 0.309 426 V C 0.595 176.653 176.094 -0.060 0.000 1.052 426 V CA -0.137 62.110 62.300 -0.088 0.000 0.908 426 V CB 1.878 33.663 31.823 -0.062 0.000 1.001 426 V HN 1.284 nan 8.190 nan 0.000 0.431 427 G N 3.265 112.036 108.800 -0.048 0.000 2.742 427 G HA2 0.795 4.756 3.960 0.001 0.000 0.296 427 G HA3 0.795 4.756 3.960 0.001 0.000 0.296 427 G C -1.263 173.721 174.900 0.140 0.000 1.436 427 G CA -0.890 44.237 45.100 0.046 0.000 0.928 427 G HN 0.926 nan 8.290 nan 0.000 0.520 431 T N -0.301 114.247 114.554 -0.010 0.000 2.900 431 T HA 0.501 4.852 4.350 0.001 0.000 0.307 431 T C 0.172 174.891 174.700 0.032 0.000 1.065 431 T CA -0.006 62.121 62.100 0.045 0.000 1.105 431 T CB 0.645 69.565 68.868 0.087 0.000 0.979 431 T HN 0.666 nan 8.240 nan 0.000 0.544 432 D N 1.313 121.746 120.400 0.056 0.000 2.425 432 D HA 0.226 4.867 4.640 0.001 0.000 0.274 432 D C 1.413 177.752 176.300 0.064 0.000 1.242 432 D CA -0.711 53.321 54.000 0.053 0.000 1.060 432 D CB -0.351 40.485 40.800 0.060 0.000 1.112 432 D HN 0.387 nan 8.370 nan 0.000 0.561 433 S N -1.120 114.618 115.700 0.063 0.000 2.419 433 S HA -0.127 4.343 4.470 0.001 0.000 0.235 433 S C 0.878 175.517 174.600 0.067 0.000 1.019 433 S CA 1.141 59.376 58.200 0.057 0.000 0.982 433 S CB -0.324 62.906 63.200 0.049 0.000 0.789 433 S HN 0.469 nan 8.310 nan 0.000 0.490 434 D N -0.139 120.327 120.400 0.109 0.000 2.349 434 D HA 0.240 4.881 4.640 0.001 0.000 0.214 434 D C 1.292 177.581 176.300 -0.019 0.000 1.063 434 D CA 0.577 54.645 54.000 0.113 0.000 0.847 434 D CB 0.561 41.530 40.800 0.281 0.000 0.933 434 D HN 0.488 nan 8.370 nan 0.000 0.513 435 G N 1.049 109.847 108.800 -0.004 0.000 2.141 435 G HA2 -0.283 3.678 3.960 0.001 0.000 0.242 435 G HA3 -0.283 3.678 3.960 0.001 0.000 0.242 435 G C -0.055 174.777 174.900 -0.112 0.000 0.982 435 G CA -0.272 44.785 45.100 -0.072 0.000 0.662 435 G HN 0.301 nan 8.290 nan 0.000 0.527 436 Y N 0.135 120.463 120.300 0.046 0.000 2.299 436 Y HA 0.573 5.124 4.550 0.001 0.000 0.326 436 Y C 0.725 176.652 175.900 0.046 0.000 1.164 436 Y CA -0.075 58.035 58.100 0.017 0.000 1.234 436 Y CB 0.722 39.153 38.460 -0.049 0.000 1.219 436 Y HN 0.432 nan 8.280 nan 0.000 0.497 437 Y N -0.714 119.663 120.300 0.128 0.000 2.605 437 Y HA 0.834 5.385 4.550 0.001 0.000 0.343 437 Y C -1.003 174.876 175.900 -0.035 0.000 1.036 437 Y CA -1.489 56.594 58.100 -0.029 0.000 1.065 437 Y CB 1.787 40.243 38.460 -0.007 0.000 1.288 437 Y HN 0.460 nan 8.280 nan 0.000 0.481 438 S N 1.286 116.866 115.700 -0.200 0.000 2.543 438 S HA 0.762 5.233 4.470 0.001 0.000 0.273 438 S C -1.906 172.553 174.600 -0.236 0.000 1.152 438 S CA -0.729 57.376 58.200 -0.159 0.000 0.910 438 S CB 0.756 63.904 63.200 -0.086 0.000 1.105 438 S HN 0.671 nan 8.310 nan 0.000 0.465 439 F N 1.041 121.172 119.950 0.301 0.000 2.576 439 F HA 0.664 5.192 4.527 0.001 0.000 0.313 439 F C 0.350 176.293 175.800 0.238 0.000 1.078 439 F CA -0.806 57.372 58.000 0.297 0.000 0.921 439 F CB 2.292 41.466 39.000 0.290 0.000 1.232 439 F HN 0.634 nan 8.300 nan 0.000 0.459 440 R N 1.774 122.517 120.500 0.404 0.000 2.393 440 R HA 0.653 4.994 4.340 0.001 0.000 0.315 440 R C -1.015 175.441 176.300 0.259 0.000 0.952 440 R CA -0.009 56.251 56.100 0.268 0.000 0.842 440 R CB 1.820 32.228 30.300 0.180 0.000 1.163 440 R HN 0.876 nan 8.270 nan 0.000 0.450 441 T N 3.211 117.910 114.554 0.241 0.000 2.647 441 T HA 0.516 4.867 4.350 0.001 0.000 0.295 441 T C -1.095 173.682 174.700 0.129 0.000 1.126 441 T CA -0.717 61.530 62.100 0.246 0.000 1.040 441 T CB 0.865 69.894 68.868 0.268 0.000 1.472 441 T HN 0.554 nan 8.240 nan 0.000 0.500 442 I N -0.009 120.571 120.570 0.015 0.000 2.562 442 I HA 0.688 4.859 4.170 0.001 0.000 0.301 442 I C -0.206 175.811 176.117 -0.167 0.000 1.003 442 I CA -1.169 60.036 61.300 -0.158 0.000 1.127 442 I CB 1.461 39.225 38.000 -0.394 0.000 1.304 442 I HN 0.532 nan 8.210 nan 0.000 0.446 443 K N 6.369 126.645 120.400 -0.208 0.000 2.412 443 K HA 0.303 4.624 4.320 0.001 0.000 0.284 443 K C -2.257 174.155 176.600 -0.313 0.000 1.046 443 K CA -1.237 54.839 56.287 -0.351 0.000 0.999 443 K CB 0.477 32.684 32.500 -0.488 0.000 0.941 443 K HN 0.471 nan 8.250 nan 0.000 0.474 444 P HA 0.118 nan 4.420 nan 0.000 0.274 444 P C -0.345 176.865 177.300 -0.150 0.000 1.237 444 P CA -0.433 62.562 63.100 -0.175 0.000 0.793 444 P CB 1.095 32.727 31.700 -0.113 0.000 0.977 445 G N 1.030 109.788 108.800 -0.071 0.000 2.434 445 G HA2 0.556 4.517 3.960 0.001 0.000 0.330 445 G HA3 0.556 4.517 3.960 0.001 0.000 0.330 445 G C -2.604 172.370 174.900 0.123 0.000 1.155 445 G CA -1.657 43.449 45.100 0.008 0.000 0.917 445 G HN 0.361 nan 8.290 nan 0.000 0.493 446 P HA 0.247 nan 4.420 nan 0.000 0.272 446 P C -1.475 176.057 177.300 0.387 0.000 1.230 446 P CA 0.036 63.270 63.100 0.224 0.000 0.788 446 P CB 0.711 32.538 31.700 0.213 0.000 0.949 447 Y N -1.469 118.949 120.300 0.195 0.000 2.562 447 Y HA 0.722 5.274 4.550 0.002 0.000 0.345 447 Y C -3.010 172.691 175.900 -0.332 0.000 1.045 447 Y CA -3.234 54.800 58.100 -0.111 0.000 1.028 447 Y CB 1.045 39.419 38.460 -0.144 0.000 1.297 447 Y HN 0.189 nan 8.280 nan 0.000 0.463 448 P HA 0.278 nan 4.420 nan 0.000 0.281 448 P C -1.309 175.910 177.300 -0.135 0.000 1.264 448 P CA -0.016 62.534 63.100 -0.917 0.000 0.824 448 P CB 1.667 32.451 31.700 -1.526 0.000 1.092 449 W N -0.035 121.032 121.300 -0.388 0.000 3.213 449 W HA 0.392 5.053 4.660 0.001 0.000 0.318 449 W C -1.010 175.427 176.519 -0.136 0.000 1.248 449 W CA -1.167 56.082 57.345 -0.158 0.000 1.187 449 W CB 0.374 29.808 29.460 -0.044 0.000 1.403 449 W HN 0.228 nan 8.180 nan 0.000 0.556 450 R N 2.713 123.159 120.500 -0.090 0.000 2.893 450 R HA 0.102 4.443 4.340 0.001 0.000 0.243 450 R C -0.160 175.936 176.300 -0.340 0.000 1.481 450 R CA 0.185 56.162 56.100 -0.206 0.000 1.250 450 R CB 0.005 30.260 30.300 -0.076 0.000 1.213 450 R HN 0.558 nan 8.270 nan 0.000 0.609 451 N N 0.861 119.162 118.700 -0.665 0.000 3.420 451 N HA 0.109 4.850 4.740 0.001 0.000 0.211 451 N C 0.474 175.719 175.510 -0.443 0.000 1.201 451 N CA 0.361 52.990 53.050 -0.702 0.000 1.134 451 N CB 0.374 37.971 38.487 -1.483 0.000 1.366 451 N HN 0.372 nan 8.380 nan 0.000 0.606 452 G N -0.330 108.188 108.800 -0.471 0.000 2.502 452 G HA2 0.375 4.336 3.960 0.001 0.000 0.305 452 G HA3 0.375 4.336 3.960 0.001 0.000 0.305 452 G C -1.859 172.904 174.900 -0.229 0.000 1.190 452 G CA -0.879 44.064 45.100 -0.261 0.000 0.933 452 G HN 0.245 nan 8.290 nan 0.000 0.503 453 P HA -0.029 nan 4.420 nan 0.000 0.222 453 P C 0.609 177.868 177.300 -0.069 0.000 1.147 453 P CA 1.031 64.076 63.100 -0.093 0.000 0.790 453 P CB 0.374 32.045 31.700 -0.049 0.000 0.780 454 N N -0.462 118.212 118.700 -0.043 0.000 2.622 454 N HA 0.072 4.813 4.740 0.001 0.000 0.304 454 N C -1.331 174.241 175.510 0.104 0.000 1.844 454 N CA -0.170 52.921 53.050 0.069 0.000 0.886 454 N CB -0.272 38.301 38.487 0.142 0.000 1.366 454 N HN -0.248 nan 8.380 nan 0.000 0.491 455 D N 0.209 120.533 120.400 -0.126 0.000 2.225 455 D HA 0.282 4.923 4.640 0.001 0.000 0.248 455 D C -0.690 175.573 176.300 -0.062 0.000 1.096 455 D CA 0.215 54.160 54.000 -0.091 0.000 0.863 455 D CB 0.574 41.116 40.800 -0.429 0.000 1.156 455 D HN 0.221 nan 8.370 nan 0.000 0.450 456 W N 2.477 123.883 121.300 0.178 0.000 2.619 456 W HA 0.319 4.980 4.660 0.001 0.000 0.327 456 W C 0.316 176.869 176.519 0.055 0.000 1.027 456 W CA -0.895 56.531 57.345 0.136 0.000 1.233 456 W CB 1.075 30.554 29.460 0.032 0.000 1.370 456 W HN -0.093 nan 8.180 nan 0.000 0.453 457 R N 3.068 123.531 120.500 -0.061 0.000 2.543 457 R HA 0.288 4.629 4.340 0.001 0.000 0.277 457 R C -2.133 174.109 176.300 -0.096 0.000 1.074 457 R CA -1.996 53.894 56.100 -0.350 0.000 1.076 457 R CB -0.083 29.633 30.300 -0.973 0.000 0.993 457 R HN 0.145 nan 8.270 nan 0.000 0.459 458 P HA 0.107 nan 4.420 nan 0.000 0.275 458 P C -0.887 176.564 177.300 0.252 0.000 1.266 458 P CA -0.421 62.749 63.100 0.116 0.000 0.793 458 P CB 0.497 32.241 31.700 0.074 0.000 1.074 459 A N 1.604 124.559 122.820 0.225 0.000 2.491 459 A HA 0.365 4.686 4.320 0.001 0.000 0.261 459 A C 0.160 177.957 177.584 0.354 0.000 1.101 459 A CA 0.413 52.573 52.037 0.205 0.000 0.772 459 A CB -0.956 18.096 19.000 0.088 0.000 1.043 459 A HN 0.715 nan 8.150 nan 0.000 0.501 460 H N 0.305 119.435 119.070 0.101 0.000 3.016 460 H HA 0.684 5.241 4.556 0.001 0.000 0.362 460 H C -1.877 173.324 175.328 -0.212 0.000 1.233 460 H CA -1.232 54.699 56.048 -0.194 0.000 1.124 460 H CB 1.159 30.615 29.762 -0.509 0.000 1.850 460 H HN 0.414 nan 8.280 nan 0.000 0.549 461 I N 2.578 122.970 120.570 -0.296 0.000 2.436 461 I HA 0.182 4.353 4.170 0.001 0.000 0.289 461 I C -0.079 175.840 176.117 -0.331 0.000 1.010 461 I CA -0.671 60.479 61.300 -0.250 0.000 1.098 461 I CB 1.720 39.667 38.000 -0.088 0.000 1.266 461 I HN 0.456 nan 8.210 nan 0.000 0.434 462 H N 5.697 124.440 119.070 -0.544 0.000 2.582 462 H HA 0.358 4.915 4.556 0.002 0.000 0.345 462 H C -1.122 173.718 175.328 -0.814 0.000 1.104 462 H CA 0.215 55.757 56.048 -0.842 0.000 1.390 462 H CB 1.352 30.020 29.762 -1.823 0.000 1.461 462 H HN 0.292 nan 8.280 nan 0.000 0.551 463 F N -0.076 119.575 119.950 -0.499 0.000 2.546 463 F HA 0.446 4.975 4.527 0.002 0.000 0.320 463 F C 0.560 176.327 175.800 -0.055 0.000 1.076 463 F CA -0.654 57.201 58.000 -0.241 0.000 0.928 463 F CB 2.406 41.343 39.000 -0.105 0.000 1.189 463 F HN 0.560 nan 8.300 nan 0.000 0.465 464 G N 3.271 112.190 108.800 0.200 0.000 2.702 464 G HA2 0.659 4.620 3.960 0.001 0.000 0.295 464 G HA3 0.659 4.620 3.960 0.001 0.000 0.295 464 G C -1.754 173.251 174.900 0.174 0.000 1.446 464 G CA -0.410 44.831 45.100 0.234 0.000 0.983 464 G HN 0.394 nan 8.290 nan 0.000 0.520 465 I N 1.941 122.606 120.570 0.157 0.000 2.406 465 I HA 0.283 4.454 4.170 0.001 0.000 0.290 465 I C 1.365 177.545 176.117 0.106 0.000 0.999 465 I CA -0.581 60.792 61.300 0.121 0.000 1.124 465 I CB 2.189 40.252 38.000 0.104 0.000 1.289 465 I HN 0.541 nan 8.210 nan 0.000 0.441 466 S N 3.983 119.753 115.700 0.117 0.000 2.336 466 S HA 0.414 4.885 4.470 0.001 0.000 0.216 466 S C 1.128 175.791 174.600 0.105 0.000 1.032 466 S CA 0.437 58.727 58.200 0.150 0.000 0.973 466 S CB -0.656 62.716 63.200 0.286 0.000 0.888 466 S HN 1.374 nan 8.310 nan 0.000 0.455 467 G N 1.946 110.808 108.800 0.103 0.000 2.760 467 G HA2 -0.127 3.833 3.960 0.001 0.000 0.246 467 G HA3 -0.127 3.833 3.960 0.001 0.000 0.246 467 G C -2.021 172.918 174.900 0.065 0.000 1.359 467 G CA -0.253 44.887 45.100 0.065 0.000 0.861 467 G HN 0.354 nan 8.290 nan 0.000 0.541 468 P HA 0.101 nan 4.420 nan 0.000 0.233 468 P C 0.796 178.122 177.300 0.043 0.000 1.167 468 P CA 1.829 64.987 63.100 0.097 0.000 0.770 468 P CB 0.087 31.914 31.700 0.212 0.000 0.837 469 S N -0.941 114.701 115.700 -0.097 0.000 2.705 469 S HA 0.383 4.854 4.470 0.001 0.000 0.280 469 S C 0.934 175.439 174.600 -0.159 0.000 1.174 469 S CA -0.742 57.364 58.200 -0.157 0.000 0.823 469 S CB 0.403 63.408 63.200 -0.326 0.000 1.162 469 S HN -0.027 nan 8.310 nan 0.000 0.487 470 I N -1.491 119.008 120.570 -0.119 0.000 2.928 470 I HA 0.308 4.479 4.170 0.001 0.000 0.266 470 I C 2.036 178.080 176.117 -0.123 0.000 1.234 470 I CA 0.829 62.083 61.300 -0.076 0.000 1.483 470 I CB -0.566 37.414 38.000 -0.032 0.000 1.097 470 I HN 0.642 nan 8.210 nan 0.000 0.455 471 A N 1.935 124.615 122.820 -0.233 0.000 2.014 471 A HA -0.092 4.229 4.320 0.001 0.000 0.218 471 A C 2.396 179.810 177.584 -0.284 0.000 1.163 471 A CA 1.887 53.768 52.037 -0.260 0.000 0.652 471 A CB -1.011 17.780 19.000 -0.348 0.000 0.808 471 A HN 0.612 nan 8.150 nan 0.000 0.449 472 T N -2.645 111.692 114.554 -0.362 0.000 3.057 472 T HA 0.131 4.482 4.350 0.001 0.000 0.254 472 T C 0.888 175.541 174.700 -0.078 0.000 1.094 472 T CA 0.436 62.403 62.100 -0.223 0.000 1.088 472 T CB -0.321 68.403 68.868 -0.239 0.000 0.934 472 T HN 0.259 nan 8.240 nan 0.000 0.497 473 K N 1.590 121.955 120.400 -0.059 0.000 2.530 473 K HA 0.257 4.578 4.320 0.001 0.000 0.280 473 K C -0.839 175.779 176.600 0.031 0.000 1.004 473 K CA -0.135 56.158 56.287 0.011 0.000 1.071 473 K CB -0.176 32.337 32.500 0.022 0.000 0.876 473 K HN 0.366 nan 8.250 nan 0.000 0.487 474 L N 5.384 126.648 121.223 0.069 0.000 2.472 474 L HA 0.555 4.895 4.340 0.001 0.000 0.260 474 L C -1.554 175.393 176.870 0.128 0.000 0.963 474 L CA -0.463 54.433 54.840 0.093 0.000 0.829 474 L CB 1.685 43.806 42.059 0.103 0.000 1.348 474 L HN 0.746 nan 8.230 nan 0.000 0.408 475 I N 3.346 123.999 120.570 0.137 0.000 2.436 475 I HA 0.574 4.745 4.170 0.001 0.000 0.289 475 I C -0.291 175.909 176.117 0.137 0.000 1.010 475 I CA -0.210 61.191 61.300 0.168 0.000 1.098 475 I CB 2.095 40.222 38.000 0.212 0.000 1.266 475 I HN 0.671 nan 8.210 nan 0.000 0.434 476 T N 4.729 119.353 114.554 0.117 0.000 2.696 476 T HA 0.487 4.837 4.350 0.001 0.000 0.291 476 T C -1.569 173.093 174.700 -0.064 0.000 1.095 476 T CA -0.428 61.705 62.100 0.055 0.000 1.026 476 T CB 2.014 70.936 68.868 0.091 0.000 1.390 476 T HN 0.589 nan 8.240 nan 0.000 0.513 477 Q N 1.082 120.750 119.800 -0.221 0.000 2.347 477 Q HA 0.583 4.924 4.340 0.001 0.000 0.271 477 Q C -1.347 174.159 176.000 -0.824 0.000 1.064 477 Q CA -0.653 54.816 55.803 -0.557 0.000 0.800 477 Q CB 2.870 31.147 28.738 -0.769 0.000 1.304 477 Q HN 0.615 nan 8.270 nan 0.000 0.438 478 L N 2.442 123.058 121.223 -1.012 0.000 2.307 478 L HA 0.545 4.886 4.340 0.001 0.000 0.282 478 L C -1.610 174.480 176.870 -1.301 0.000 1.051 478 L CA -0.385 53.643 54.840 -1.354 0.000 0.804 478 L CB 0.593 41.722 42.059 -1.550 0.000 1.197 478 L HN 0.639 nan 8.230 nan 0.000 0.431 479 Y N 2.882 122.777 120.300 -0.676 0.000 2.598 479 Y HA 0.507 5.058 4.550 0.002 0.000 0.340 479 Y C -0.618 174.885 175.900 -0.661 0.000 1.038 479 Y CA -0.570 57.228 58.100 -0.503 0.000 1.100 479 Y CB 1.744 40.055 38.460 -0.248 0.000 1.281 479 Y HN 0.373 nan 8.280 nan 0.000 0.488 480 F N 0.279 120.208 119.950 -0.035 0.000 2.425 480 F HA 0.274 4.802 4.527 0.001 0.000 0.331 480 F C 0.441 176.255 175.800 0.024 0.000 1.085 480 F CA -1.031 56.891 58.000 -0.130 0.000 1.028 480 F CB 0.953 39.770 39.000 -0.304 0.000 1.177 480 F HN 0.393 nan 8.300 nan 0.000 0.487 481 E N 0.933 121.318 120.200 0.308 0.000 2.480 481 E HA 0.216 4.567 4.350 0.001 0.000 0.258 481 E C 1.019 177.730 176.600 0.185 0.000 0.984 481 E CA 0.976 57.522 56.400 0.243 0.000 0.930 481 E CB 0.275 30.148 29.700 0.289 0.000 0.936 481 E HN 0.909 nan 8.360 nan 0.000 0.466 482 G N 4.283 113.150 108.800 0.112 0.000 2.168 482 G HA2 -0.295 3.666 3.960 0.001 0.000 0.263 482 G HA3 -0.295 3.666 3.960 0.001 0.000 0.263 482 G C 0.118 175.051 174.900 0.054 0.000 0.977 482 G CA 0.352 45.496 45.100 0.072 0.000 0.659 482 G HN 0.708 nan 8.290 nan 0.000 0.533 483 D N 1.223 121.664 120.400 0.068 0.000 2.389 483 D HA 0.199 4.840 4.640 0.001 0.000 0.263 483 D C 0.147 176.448 176.300 0.002 0.000 1.255 483 D CA -0.995 53.032 54.000 0.045 0.000 0.914 483 D CB 1.125 41.977 40.800 0.085 0.000 1.116 483 D HN 0.255 nan 8.370 nan 0.000 0.502 484 P HA -0.096 nan 4.420 nan 0.000 0.228 484 P C 1.501 178.778 177.300 -0.038 0.000 1.151 484 P CA 0.481 63.565 63.100 -0.027 0.000 0.770 484 P CB 0.371 32.053 31.700 -0.031 0.000 0.786 485 L N -1.166 120.037 121.223 -0.034 0.000 2.554 485 L HA 0.052 4.393 4.340 0.001 0.000 0.226 485 L C 2.492 179.315 176.870 -0.079 0.000 1.137 485 L CA 0.221 55.041 54.840 -0.032 0.000 0.863 485 L CB -0.456 41.604 42.059 0.002 0.000 0.985 485 L HN -0.132 nan 8.230 nan 0.000 0.451 486 I N 0.676 121.173 120.570 -0.121 0.000 2.179 486 I HA -0.181 3.990 4.170 0.001 0.000 0.242 486 I C -0.421 175.576 176.117 -0.201 0.000 1.088 486 I CA 1.256 62.413 61.300 -0.238 0.000 1.357 486 I CB -1.189 36.657 38.000 -0.258 0.000 1.051 486 I HN 0.210 nan 8.210 nan 0.000 0.409 487 P HA -0.029 nan 4.420 nan 0.000 0.237 487 P C 1.434 178.689 177.300 -0.075 0.000 1.178 487 P CA 1.186 64.227 63.100 -0.099 0.000 0.766 487 P CB 0.059 31.718 31.700 -0.068 0.000 0.876 488 M N -2.499 117.063 119.600 -0.063 0.000 2.461 488 M HA 0.070 4.551 4.480 0.001 0.000 0.255 488 M C 0.636 176.934 176.300 -0.005 0.000 1.137 488 M CA -0.013 55.273 55.300 -0.023 0.000 1.086 488 M CB 0.109 32.711 32.600 0.002 0.000 1.356 488 M HN -0.109 nan 8.290 nan 0.000 0.487 489 C N 2.788 122.062 119.300 -0.043 0.000 2.629 489 C HA 0.157 4.618 4.460 0.001 0.000 0.410 489 C C -1.129 173.849 174.990 -0.019 0.000 1.339 489 C CA -1.406 57.601 59.018 -0.018 0.000 1.810 489 C CB 0.361 28.018 27.740 -0.139 0.000 2.549 489 C HN 0.264 nan 8.230 nan 0.000 0.589 490 P HA -0.075 nan 4.420 nan 0.000 0.218 490 P C 1.360 178.663 177.300 0.004 0.000 1.149 490 P CA 1.533 64.688 63.100 0.091 0.000 0.817 490 P CB 0.049 31.876 31.700 0.212 0.000 0.785 491 I N -1.646 118.837 120.570 -0.145 0.000 2.353 491 I HA -0.147 4.024 4.170 0.001 0.000 0.248 491 I C 2.027 178.013 176.117 -0.219 0.000 1.119 491 I CA 1.054 62.140 61.300 -0.357 0.000 1.417 491 I CB -0.459 37.161 38.000 -0.632 0.000 1.078 491 I HN -0.165 nan 8.210 nan 0.000 0.421 492 V N 0.834 120.610 119.914 -0.230 0.000 2.379 492 V HA -0.207 3.914 4.120 0.001 0.000 0.245 492 V C 2.092 178.085 176.094 -0.169 0.000 1.044 492 V CA 1.605 63.752 62.300 -0.256 0.000 1.036 492 V CB -0.579 30.991 31.823 -0.423 0.000 0.664 492 V HN 0.349 nan 8.190 nan 0.000 0.453 493 K N 0.971 121.297 120.400 -0.124 0.000 2.555 493 K HA -0.050 4.271 4.320 0.001 0.000 0.193 493 K C 2.119 178.691 176.600 -0.045 0.000 1.032 493 K CA 1.044 57.283 56.287 -0.080 0.000 1.004 493 K CB -0.173 32.297 32.500 -0.051 0.000 0.804 493 K HN 0.646 nan 8.250 nan 0.000 0.496 494 S N 0.525 116.204 115.700 -0.035 0.000 2.447 494 S HA -0.039 4.432 4.470 0.001 0.000 0.233 494 S C 0.861 175.452 174.600 -0.016 0.000 1.006 494 S CA 0.290 58.498 58.200 0.014 0.000 0.957 494 S CB -0.329 62.905 63.200 0.057 0.000 0.773 494 S HN 0.138 nan 8.310 nan 0.000 0.507 495 I N 1.743 122.272 120.570 -0.069 0.000 2.325 495 I HA 0.382 4.553 4.170 0.001 0.000 0.291 495 I C 1.352 177.395 176.117 -0.124 0.000 1.019 495 I CA -0.333 60.894 61.300 -0.122 0.000 1.302 495 I CB 1.376 39.259 38.000 -0.196 0.000 1.401 495 I HN 0.185 nan 8.210 nan 0.000 0.485 496 A N 5.233 127.988 122.820 -0.109 0.000 1.898 496 A HA -0.106 4.215 4.320 0.001 0.000 0.214 496 A C 1.148 178.665 177.584 -0.112 0.000 1.183 496 A CA 0.773 52.760 52.037 -0.083 0.000 0.622 496 A CB -0.443 18.533 19.000 -0.040 0.000 0.824 496 A HN 0.810 nan 8.150 nan 0.000 0.444 497 N N 0.766 119.359 118.700 -0.179 0.000 2.442 497 N HA 0.172 4.913 4.740 0.001 0.000 0.265 497 N C -1.645 173.718 175.510 -0.244 0.000 1.138 497 N CA -1.355 51.575 53.050 -0.200 0.000 0.956 497 N CB 1.225 39.541 38.487 -0.286 0.000 1.067 497 N HN 0.102 nan 8.380 nan 0.000 0.474 498 P HA -0.136 nan 4.420 nan 0.000 0.223 498 P C 0.063 177.289 177.300 -0.122 0.000 1.151 498 P CA 1.244 64.270 63.100 -0.122 0.000 0.787 498 P CB 0.286 31.946 31.700 -0.068 0.000 0.788 499 E N 0.001 120.136 120.200 -0.108 0.000 2.274 499 E HA -0.002 4.349 4.350 0.001 0.000 0.194 499 E C 2.091 178.619 176.600 -0.119 0.000 0.996 499 E CA 0.718 57.108 56.400 -0.017 0.000 0.840 499 E CB -0.265 29.534 29.700 0.165 0.000 0.772 499 E HN 0.234 nan 8.360 nan 0.000 0.491 500 A N 0.724 123.227 122.820 -0.529 0.000 2.016 500 A HA -0.036 4.285 4.320 0.001 0.000 0.217 500 A C 2.339 179.715 177.584 -0.347 0.000 1.162 500 A CA 0.474 52.032 52.037 -0.799 0.000 0.662 500 A CB -0.100 18.004 19.000 -1.494 0.000 0.812 500 A HN 0.092 nan 8.150 nan 0.000 0.450 501 V N 0.019 119.784 119.914 -0.249 0.000 2.548 501 V HA -0.192 3.929 4.120 0.001 0.000 0.249 501 V C 2.547 178.611 176.094 -0.050 0.000 1.055 501 V CA 1.644 63.860 62.300 -0.141 0.000 1.065 501 V CB -0.614 31.116 31.823 -0.155 0.000 0.681 501 V HN 0.496 nan 8.190 nan 0.000 0.462 502 Q N -0.122 119.656 119.800 -0.037 0.000 2.170 502 Q HA -0.223 4.118 4.340 0.001 0.000 0.203 502 Q C 2.194 178.233 176.000 0.064 0.000 0.976 502 Q CA 1.438 57.254 55.803 0.021 0.000 0.858 502 Q CB -0.306 28.449 28.738 0.030 0.000 0.907 502 Q HN 0.676 nan 8.270 nan 0.000 0.433 503 Q N -0.317 119.523 119.800 0.066 0.000 2.369 503 Q HA 0.025 4.366 4.340 0.001 0.000 0.206 503 Q C 1.763 177.858 176.000 0.159 0.000 0.963 503 Q CA 0.412 56.265 55.803 0.083 0.000 0.894 503 Q CB 0.237 29.028 28.738 0.089 0.000 0.965 503 Q HN 0.350 nan 8.270 nan 0.000 0.475 504 L N 0.130 121.464 121.223 0.186 0.000 2.529 504 L HA 0.158 4.499 4.340 0.001 0.000 0.223 504 L C 0.538 177.538 176.870 0.216 0.000 1.113 504 L CA -0.040 54.969 54.840 0.282 0.000 0.861 504 L CB 0.293 42.490 42.059 0.230 0.000 1.012 504 L HN 0.112 nan 8.230 nan 0.000 0.461 505 I N 0.972 121.651 120.570 0.181 0.000 2.352 505 I HA 0.207 4.378 4.170 0.001 0.000 0.290 505 I C 0.594 176.791 176.117 0.134 0.000 1.036 505 I CA -0.278 61.086 61.300 0.107 0.000 1.336 505 I CB 1.199 39.254 38.000 0.092 0.000 1.407 505 I HN -0.044 nan 8.210 nan 0.000 0.497 506 A N 7.892 130.714 122.820 0.005 0.000 2.328 506 A HA 0.456 4.776 4.320 0.001 0.000 0.284 506 A C -0.102 177.653 177.584 0.286 0.000 1.160 506 A CA -0.657 51.457 52.037 0.128 0.000 0.818 506 A CB 0.357 19.276 19.000 -0.136 0.000 1.087 506 A HN 0.563 nan 8.150 nan 0.000 0.504 507 K N 1.671 122.242 120.400 0.284 0.000 2.118 507 K HA 0.321 4.642 4.320 0.001 0.000 0.267 507 K C -0.524 176.167 176.600 0.151 0.000 0.991 507 K CA -0.784 55.638 56.287 0.225 0.000 0.916 507 K CB 1.642 34.218 32.500 0.126 0.000 1.041 507 K HN 0.585 nan 8.250 nan 0.000 0.455 508 L N 2.162 123.368 121.223 -0.029 0.000 2.462 508 L HA 0.035 4.376 4.340 0.001 0.000 0.272 508 L C -0.208 176.536 176.870 -0.210 0.000 1.166 508 L CA 0.667 55.264 54.840 -0.404 0.000 0.880 508 L CB 0.108 41.991 42.059 -0.294 0.000 1.142 508 L HN 0.435 nan 8.230 nan 0.000 0.473 509 D N 5.077 125.335 120.400 -0.236 0.000 2.462 509 D HA 0.173 4.813 4.640 0.001 0.000 0.249 509 D C 0.782 177.021 176.300 -0.101 0.000 1.117 509 D CA -0.331 53.606 54.000 -0.104 0.000 0.900 509 D CB 0.870 41.645 40.800 -0.043 0.000 1.039 509 D HN 0.495 nan 8.370 nan 0.000 0.516 510 M N 1.567 121.118 119.600 -0.083 0.000 2.319 510 M HA -0.061 4.420 4.480 0.001 0.000 0.265 510 M C 1.325 177.600 176.300 -0.041 0.000 1.068 510 M CA 0.703 55.965 55.300 -0.063 0.000 1.118 510 M CB -0.479 32.090 32.600 -0.050 0.000 1.395 510 M HN 0.375 nan 8.290 nan 0.000 0.435 511 N N 0.483 119.162 118.700 -0.035 0.000 2.244 511 N HA -0.146 4.595 4.740 0.001 0.000 0.183 511 N C 1.082 176.576 175.510 -0.027 0.000 1.016 511 N CA 1.092 54.126 53.050 -0.027 0.000 0.866 511 N CB -0.385 38.088 38.487 -0.022 0.000 0.980 511 N HN 0.358 nan 8.380 nan 0.000 0.430 512 N N 0.373 119.057 118.700 -0.027 0.000 2.336 512 N HA 0.144 4.885 4.740 0.001 0.000 0.189 512 N C -0.221 175.282 175.510 -0.011 0.000 1.113 512 N CA -0.149 52.888 53.050 -0.021 0.000 0.858 512 N CB 0.244 38.722 38.487 -0.014 0.000 0.970 512 N HN 0.170 nan 8.380 nan 0.000 0.471 513 A N 0.215 123.025 122.820 -0.017 0.000 2.425 513 A HA 0.272 4.592 4.320 0.001 0.000 0.242 513 A C -0.080 177.503 177.584 -0.002 0.000 1.077 513 A CA -0.153 51.878 52.037 -0.009 0.000 0.781 513 A CB 0.133 19.119 19.000 -0.024 0.000 1.020 513 A HN 0.209 nan 8.150 nan 0.000 0.494 514 N N 1.941 120.646 118.700 0.008 0.000 2.462 514 N HA 0.394 5.135 4.740 0.001 0.000 0.242 514 N C -2.840 172.673 175.510 0.005 0.000 1.010 514 N CA -1.478 51.577 53.050 0.008 0.000 0.939 514 N CB 0.956 39.454 38.487 0.018 0.000 1.127 514 N HN 0.287 nan 8.380 nan 0.000 0.509 515 P HA 0.022 nan 4.420 nan 0.000 0.262 515 P C 0.320 177.621 177.300 0.001 0.000 1.182 515 P CA 0.162 63.261 63.100 -0.002 0.000 0.761 515 P CB 0.416 32.114 31.700 -0.003 0.000 0.795 516 M N -0.267 119.333 119.600 0.000 0.000 2.908 516 M HA -0.233 4.248 4.480 0.001 0.000 0.191 516 M C 0.324 176.627 176.300 0.004 0.000 0.619 516 M CA 1.313 56.614 55.300 0.001 0.000 0.709 516 M CB -2.147 30.453 32.600 0.001 0.000 2.554 516 M HN 0.460 nan 8.290 nan 0.000 0.356 517 D N -0.459 119.945 120.400 0.007 0.000 3.163 517 D HA 0.304 4.945 4.640 0.001 0.000 0.228 517 D C 0.209 176.519 176.300 0.016 0.000 1.521 517 D CA 1.584 55.591 54.000 0.012 0.000 1.334 517 D CB 0.776 41.585 40.800 0.016 0.000 1.126 517 D HN 0.568 nan 8.370 nan 0.000 0.304 518 C N 0.561 119.874 119.300 0.022 0.000 3.173 518 C HA 0.792 5.253 4.460 0.001 0.000 0.310 518 C C 0.024 175.032 174.990 0.030 0.000 1.306 518 C CA -1.266 57.771 59.018 0.032 0.000 1.426 518 C CB 0.430 28.200 27.740 0.051 0.000 1.800 518 C HN 0.335 nan 8.230 nan 0.000 0.470 519 L N 1.631 122.877 121.223 0.039 0.000 2.488 519 L HA 0.785 5.126 4.340 0.001 0.000 0.249 519 L C 0.634 177.531 176.870 0.045 0.000 1.151 519 L CA -0.083 54.767 54.840 0.017 0.000 0.806 519 L CB 1.175 43.242 42.059 0.013 0.000 1.261 519 L HN 1.088 nan 8.230 nan 0.000 0.484 520 A N 0.199 122.999 122.820 -0.032 0.000 2.486 520 A HA 0.696 5.016 4.320 0.001 0.000 0.300 520 A C -1.908 175.606 177.584 -0.116 0.000 1.048 520 A CA -0.340 51.711 52.037 0.024 0.000 0.696 520 A CB 1.107 20.120 19.000 0.023 0.000 1.278 520 A HN 0.476 nan 8.150 nan 0.000 0.405 521 Y N 0.283 120.672 120.300 0.147 0.000 2.446 521 Y HA 0.690 5.240 4.550 0.001 0.000 0.345 521 Y C 0.346 176.329 175.900 0.138 0.000 0.984 521 Y CA -0.425 57.772 58.100 0.161 0.000 1.058 521 Y CB 2.156 40.758 38.460 0.236 0.000 1.220 521 Y HN 0.779 nan 8.280 nan 0.000 0.455 522 R N 2.790 123.441 120.500 0.252 0.000 2.393 522 R HA 0.559 4.900 4.340 0.001 0.000 0.310 522 R C -2.257 174.214 176.300 0.285 0.000 0.968 522 R CA -0.594 55.624 56.100 0.197 0.000 0.867 522 R CB 0.453 30.821 30.300 0.114 0.000 1.124 522 R HN 0.542 nan 8.270 nan 0.000 0.450 523 F N 4.125 124.108 119.950 0.055 0.000 2.745 523 F HA 0.391 4.919 4.527 0.001 0.000 0.343 523 F C -1.380 174.462 175.800 0.070 0.000 1.196 523 F CA -1.001 57.011 58.000 0.020 0.000 1.021 523 F CB 1.347 40.312 39.000 -0.058 0.000 1.297 523 F HN 0.540 nan 8.300 nan 0.000 0.486 524 D N 6.582 126.796 120.400 -0.309 0.000 2.198 524 D HA 0.433 5.074 4.640 0.001 0.000 0.245 524 D C -0.184 175.789 176.300 -0.545 0.000 1.079 524 D CA 0.165 53.996 54.000 -0.282 0.000 0.854 524 D CB 2.273 42.978 40.800 -0.159 0.000 1.148 524 D HN 0.401 nan 8.370 nan 0.000 0.456 525 I N 1.534 121.886 120.570 -0.363 0.000 2.377 525 I HA 0.219 4.390 4.170 0.001 0.000 0.293 525 I C -0.276 175.739 176.117 -0.170 0.000 0.987 525 I CA -0.860 60.231 61.300 -0.348 0.000 1.185 525 I CB 1.862 39.711 38.000 -0.252 0.000 1.341 525 I HN -0.067 nan 8.210 nan 0.000 0.455 526 V N 7.225 127.058 119.914 -0.135 0.000 2.384 526 V HA 0.447 4.568 4.120 0.001 0.000 0.287 526 V C 0.132 176.212 176.094 -0.023 0.000 1.020 526 V CA -0.541 61.717 62.300 -0.071 0.000 0.850 526 V CB 1.287 33.066 31.823 -0.073 0.000 0.987 526 V HN 0.497 nan 8.190 nan 0.000 0.436 527 L N 3.849 125.073 121.223 0.003 0.000 2.365 527 L HA 0.619 4.959 4.340 0.001 0.000 0.267 527 L C 0.661 177.563 176.870 0.052 0.000 1.033 527 L CA -1.054 53.809 54.840 0.037 0.000 0.802 527 L CB 1.072 43.158 42.059 0.045 0.000 1.267 527 L HN 0.523 nan 8.230 nan 0.000 0.457 528 R N 0.373 120.919 120.500 0.077 0.000 2.585 528 R HA 0.109 4.450 4.340 0.001 0.000 0.275 528 R C 0.277 176.696 176.300 0.199 0.000 1.018 528 R CA -0.013 56.155 56.100 0.113 0.000 1.072 528 R CB 0.001 30.384 30.300 0.139 0.000 0.953 528 R HN 0.798 nan 8.270 nan 0.000 0.419 529 G N 1.803 110.665 108.800 0.104 0.000 2.380 529 G HA2 -0.033 3.928 3.960 0.001 0.000 0.242 529 G HA3 -0.033 3.928 3.960 0.001 0.000 0.242 529 G C -0.604 174.506 174.900 0.350 0.000 1.298 529 G CA -0.326 44.868 45.100 0.156 0.000 0.878 529 G HN 0.561 nan 8.290 nan 0.000 0.542 530 Q N 0.736 120.739 119.800 0.338 0.000 2.307 530 Q HA 0.536 4.877 4.340 0.001 0.000 0.262 530 Q C 0.102 176.032 176.000 -0.117 0.000 0.961 530 Q CA -0.861 54.914 55.803 -0.047 0.000 0.882 530 Q CB 0.925 29.638 28.738 -0.041 0.000 1.264 530 Q HN 0.754 nan 8.270 nan 0.000 0.446 531 R N 0.208 120.551 120.500 -0.260 0.000 2.771 531 R HA 0.718 5.059 4.340 0.001 0.000 0.274 531 R C -1.132 174.982 176.300 -0.311 0.000 0.987 531 R CA -0.938 54.981 56.100 -0.301 0.000 0.908 531 R CB 0.784 30.938 30.300 -0.243 0.000 1.213 531 R HN 0.370 nan 8.270 nan 0.000 0.468 532 K N 0.787 121.022 120.400 -0.274 0.000 2.270 532 K HA 0.229 4.550 4.320 0.001 0.000 0.276 532 K C 0.279 176.706 176.600 -0.289 0.000 1.023 532 K CA -0.004 56.142 56.287 -0.236 0.000 0.955 532 K CB 0.133 32.529 32.500 -0.173 0.000 0.975 532 K HN 0.774 nan 8.250 nan 0.000 0.471 533 T N 0.410 114.823 114.554 -0.235 0.000 2.928 533 T HA 0.401 4.752 4.350 0.001 0.000 0.305 533 T C 0.034 174.629 174.700 -0.176 0.000 1.035 533 T CA 0.127 62.092 62.100 -0.225 0.000 1.145 533 T CB -0.205 68.588 68.868 -0.124 0.000 0.963 533 T HN 1.021 nan 8.240 nan 0.000 0.545 534 H N 0.069 119.090 119.070 -0.083 0.000 2.894 534 H HA 0.467 5.023 4.556 0.001 0.000 0.367 534 H C -0.169 175.147 175.328 -0.020 0.000 1.144 534 H CA -2.786 53.152 56.048 -0.183 0.000 1.180 534 H CB 0.024 29.655 29.762 -0.218 0.000 1.758 534 H HN 0.605 nan 8.280 nan 0.000 0.541 535 F N -1.201 118.837 119.950 0.148 0.000 3.093 535 F HA -0.260 4.268 4.527 0.001 0.000 0.283 535 F C 0.147 175.986 175.800 0.064 0.000 0.848 535 F CA 1.165 59.206 58.000 0.069 0.000 1.059 535 F CB -1.413 37.596 39.000 0.015 0.000 1.191 535 F HN 0.643 nan 8.300 nan 0.000 0.514 536 E N 1.095 121.395 120.200 0.167 0.000 2.313 536 E HA 0.178 4.529 4.350 0.001 0.000 0.276 536 E C 0.676 177.322 176.600 0.077 0.000 1.031 536 E CA -0.301 56.165 56.400 0.110 0.000 0.857 536 E CB 0.342 30.081 29.700 0.064 0.000 1.040 536 E HN 0.249 nan 8.360 nan 0.000 0.408 537 N N 0.877 119.618 118.700 0.068 0.000 2.747 537 N HA -0.218 4.523 4.740 0.001 0.000 0.249 537 N C -0.497 175.048 175.510 0.057 0.000 1.107 537 N CA 0.872 53.953 53.050 0.050 0.000 0.707 537 N CB -2.011 36.496 38.487 0.034 0.000 1.054 537 N HN 0.667 nan 8.380 nan 0.000 0.555 538 C N 0.000 119.350 119.300 0.083 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.076 59.018 0.096 0.000 1.963 538 C CB 0.000 27.777 27.740 0.061 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568